For BMRB entry 19799: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.079 113.079 115.970 -2.891 RESID 2 (T): HA 4.349 4.349 4.487 -0.138 RESID 2 (T): C 174.385 174.385 172.449 1.936 RESID 2 (T): CA 61.412 61.412 61.863 -0.451 RESID 2 (T): CB 70.028 70.028 70.349 -0.321 RESID 2 (T): H 8.033 8.033 8.025 0.008 RESID 3 (N): N 121.005 121.005 121.481 -0.476 RESID 3 (N): HA 4.797 4.797 4.727 0.070 RESID 3 (N): C 174.634 174.634 174.197 0.437 RESID 3 (N): CA 52.504 52.504 52.940 -0.436 RESID 3 (N): CB 39.620 39.620 41.188 -1.568 RESID 3 (N): H 8.403 8.403 8.436 -0.033 RESID 4 (T): N 117.293 117.293 120.231 -2.938 RESID 4 (T): HA 4.349 4.349 4.402 -0.053 RESID 4 (T): C 172.910 172.910 173.290 -0.380 RESID 4 (T): CA 62.524 62.524 61.391 1.133 RESID 4 (T): CB 69.624 69.624 68.231 1.393 RESID 4 (T): H 8.264 8.264 8.179 0.085 RESID 5 (Y): N 125.362 125.362 125.222 0.140 RESID 5 (Y): HA 5.537 5.537 4.771 0.766 RESID 5 (Y): C 174.901 174.901 174.415 0.486 RESID 5 (Y): CA 56.841 56.841 55.432 1.409 RESID 5 (Y): CB 41.944 41.944 38.255 3.689 RESID 5 (Y): H 8.887 8.887 7.427 1.460 RESID 6 (Y): N 123.590 123.590 125.884 -2.294 RESID 6 (Y): HA 4.588 4.588 4.931 -0.343 RESID 6 (Y): C 173.568 173.568 174.172 -0.604 RESID 6 (Y): CA 57.479 57.479 55.876 1.603 RESID 6 (Y): CB 44.163 44.163 42.157 2.006 RESID 6 (Y): H 9.338 9.338 9.257 0.081 RESID 7 (T): N 124.727 124.727 119.789 4.938 RESID 7 (T): HA 4.701 4.701 4.610 0.091 RESID 7 (T): C 172.279 172.279 174.308 -2.029 RESID 7 (T): CA 61.635 61.635 60.598 1.037 RESID 7 (T): CB 68.780 68.780 69.201 -0.422 RESID 7 (T): H 7.482 7.482 8.155 -0.673 RESID 8 (V): N 126.420 126.420 127.126 -0.706 RESID 8 (V): HA 3.740 3.740 3.634 0.106 RESID 8 (V): C 176.689 176.689 175.419 1.270 RESID 8 (V): CA 64.690 64.690 64.170 0.520 RESID 8 (V): CB 31.937 31.937 31.085 0.852 RESID 8 (V): H 8.660 8.660 8.619 0.041 RESID 9 (K): N 130.614 130.614 129.108 1.506 RESID 9 (K): HA 4.670 4.670 4.629 0.041 RESID 9 (K): C 176.438 176.438 175.477 0.961 RESID 9 (K): CA 54.415 54.415 54.373 0.042 RESID 9 (K): CB 35.596 35.596 35.143 0.453 RESID 9 (K): H 9.297 9.297 8.672 0.625 RESID 10 (S): N 116.022 116.022 115.866 0.156 RESID 10 (S): HA 4.050 4.050 4.285 -0.235 RESID 10 (S): C 175.932 175.932 174.784 1.148 RESID 10 (S): CA 60.451 60.451 60.608 -0.157 RESID 10 (S): CB 62.680 62.680 63.317 -0.637 RESID 10 (S): H 8.766 8.766 8.490 0.276 RESID 11 (G): N 116.079 116.079 114.166 1.913 RESID 11 (G): C 174.938 174.938 174.322 0.616 RESID 11 (G): CA 45.090 45.090 44.867 0.223 RESID 11 (G): H 9.067 9.067 8.465 0.602 RESID 12 (D): N 120.579 120.579 118.736 1.843 RESID 12 (D): HA 4.613 4.613 4.417 0.196 RESID 12 (D): C 176.265 176.265 175.799 0.466 RESID 12 (D): CA 56.030 56.030 55.066 0.964 RESID 12 (D): CB 41.845 41.845 39.980 1.865 RESID 12 (D): H 7.963 7.963 8.655 -0.692 RESID 13 (T): N 106.911 106.911 113.831 -6.920 RESID 13 (T): HA 4.657 4.657 4.630 0.027 RESID 13 (T): C 174.774 174.774 174.539 0.235 RESID 13 (T): CA 58.612 58.612 60.209 -1.597 RESID 13 (T): CB 72.416 72.416 72.241 0.175 RESID 13 (T): H 6.809 6.809 7.369 -0.560 RESID 14 (L): N 122.612 122.612 126.774 -4.162 RESID 14 (L): HA 3.900 3.900 4.059 -0.159 RESID 14 (L): C 178.071 178.071 177.406 0.665 RESID 14 (L): CA 58.460 58.460 58.585 -0.125 RESID 14 (L): CB 41.774 41.774 42.101 -0.327 RESID 14 (L): H 9.478 9.478 8.625 0.853 RESID 15 (N): N 114.945 114.945 115.851 -0.906 RESID 15 (N): HA 4.143 4.143 4.378 -0.235 RESID 15 (N): C 177.943 177.943 177.444 0.499 RESID 15 (N): CA 56.545 56.545 55.673 0.872 RESID 15 (N): CB 38.146 38.146 37.396 0.750 RESID 15 (N): H 8.471 8.471 8.282 0.189 RESID 16 (K): N 121.113 121.113 120.812 0.301 RESID 16 (K): HA 4.033 4.033 4.070 -0.037 RESID 16 (K): C 179.167 179.167 178.978 0.189 RESID 16 (K): CA 59.702 59.702 59.247 0.455 RESID 16 (K): CB 33.492 33.492 32.639 0.853 RESID 16 (K): H 7.725 7.725 7.589 0.136 RESID 17 (I): N 121.712 121.712 116.348 5.364 RESID 17 (I): HA 3.510 3.510 3.723 -0.213 RESID 17 (I): C 177.445 177.445 177.051 0.394 RESID 17 (I): CA 65.182 65.182 64.136 1.046 RESID 17 (I): CB 38.638 38.638 37.456 1.182 RESID 17 (I): H 7.933 7.933 8.024 -0.091 RESID 18 (A): N 121.562 121.562 123.027 -1.465 RESID 18 (A): HA 3.842 3.842 3.580 0.262 RESID 18 (A): C 179.665 179.665 178.752 0.913 RESID 18 (A): CA 55.480 55.480 55.058 0.422 RESID 18 (A): CB 18.033 18.033 18.109 -0.076 RESID 18 (A): H 8.401 8.401 8.269 0.132 RESID 19 (A): N 117.623 117.623 118.729 -1.106 RESID 19 (A): HA 4.166 4.166 3.985 0.181 RESID 19 (A): C 180.714 180.714 179.117 1.597 RESID 19 (A): CA 54.508 54.508 53.924 0.584 RESID 19 (A): CB 18.049 18.049 18.317 -0.268 RESID 19 (A): H 7.500 7.500 7.521 -0.021 RESID 20 (Q): N 118.679 118.679 118.472 0.207 RESID 20 (Q): HA 3.856 3.856 4.067 -0.211 RESID 20 (Q): C 177.608 177.608 177.651 -0.043 RESID 20 (Q): CA 58.470 58.470 58.156 0.314 RESID 20 (Q): CB 28.282 28.282 29.182 -0.900 RESID 20 (Q): H 7.941 7.941 7.471 0.470 RESID 21 (Y): N 113.907 113.907 112.631 1.276 RESID 21 (Y): HA 4.366 4.366 4.795 -0.429 RESID 21 (Y): C 175.496 175.496 175.145 0.351 RESID 21 (Y): CA 60.036 60.036 55.596 4.440 RESID 21 (Y): CB 39.198 39.198 38.123 1.075 RESID 21 (Y): H 7.669 7.669 7.224 0.445 RESID 22 (G): N 111.326 111.326 108.580 2.746 RESID 22 (G): C 174.783 174.783 173.648 1.135 RESID 22 (G): CA 47.450 47.450 45.268 2.182 RESID 22 (G): H 7.949 7.949 7.502 0.447 RESID 23 (V): N 113.949 113.949 117.830 -3.881 RESID 23 (V): HA 4.807 4.807 4.546 0.261 RESID 23 (V): C 173.768 173.768 173.857 -0.089 RESID 23 (V): CA 58.434 58.434 59.410 -0.976 RESID 23 (V): CB 34.961 34.961 34.535 0.426 RESID 23 (V): H 8.040 8.040 8.126 -0.086 RESID 24 (S): N 115.672 115.672 121.149 -5.477 RESID 24 (S): HA 4.655 4.655 4.534 0.121 RESID 24 (S): C 176.015 176.015 175.970 0.045 RESID 24 (S): CA 56.111 56.111 57.320 -1.209 RESID 24 (S): CB 65.385 65.385 64.326 1.059 RESID 24 (S): H 8.269 8.269 8.210 0.059 RESID 25 (V): N 122.227 122.227 125.607 -3.380 RESID 25 (V): HA 3.377 3.377 3.687 -0.310 RESID 25 (V): C 177.775 177.775 177.060 0.715 RESID 25 (V): CA 67.140 67.140 65.963 1.177 RESID 25 (V): CB 31.370 31.370 31.583 -0.213 RESID 25 (V): H 8.866 8.866 8.770 0.096 RESID 26 (A): N 120.890 120.890 122.359 -1.469 RESID 26 (A): HA 3.914 3.914 3.912 0.002 RESID 26 (A): C 180.692 180.692 178.637 2.055 RESID 26 (A): CA 55.312 55.312 56.116 -0.804 RESID 26 (A): CB 17.825 17.825 18.180 -0.355 RESID 26 (A): H 8.218 8.218 7.770 0.448 RESID 27 (N): N 118.099 118.099 116.971 1.128 RESID 27 (N): HA 3.703 3.703 4.152 -0.449 RESID 27 (N): C 175.308 175.308 176.850 -1.542 RESID 27 (N): CA 55.220 55.220 54.903 0.317 RESID 27 (N): CB 36.864 36.864 37.103 -0.239 RESID 27 (N): H 7.846 7.846 8.276 -0.430 RESID 28 (L): N 116.512 116.512 119.625 -3.113 RESID 28 (L): HA 3.743 3.743 3.731 0.012 RESID 28 (L): C 181.142 181.142 178.513 2.629 RESID 28 (L): CA 58.257 58.257 57.606 0.651 RESID 28 (L): CB 42.085 42.085 41.809 0.276 RESID 28 (L): H 7.475 7.475 7.517 -0.042 RESID 29 (R): N 117.344 117.344 118.761 -1.417 RESID 29 (R): HA 3.952 3.952 3.828 0.124 RESID 29 (R): C 178.818 178.818 178.468 0.350 RESID 29 (R): CA 60.783 60.783 59.741 1.042 RESID 29 (R): CB 30.060 30.060 29.943 0.117 RESID 29 (R): H 8.571 8.571 7.763 0.808 RESID 30 (S): N 114.887 114.887 115.273 -0.386 RESID 30 (S): HA 4.255 4.255 4.141 0.114 RESID 30 (S): C 178.552 178.552 175.714 2.838 RESID 30 (S): CA 61.314 61.314 61.293 0.021 RESID 30 (S): CB 62.982 62.982 62.754 0.228 RESID 30 (S): H 7.995 7.995 7.411 0.584 RESID 31 (W): N 119.302 119.302 117.836 1.466 RESID 31 (W): HA 4.785 4.785 4.825 -0.040 RESID 31 (W): C 177.570 177.570 176.336 1.234 RESID 31 (W): CA 57.005 57.005 56.361 0.644 RESID 31 (W): CB 29.928 29.928 28.798 1.130 RESID 31 (W): H 9.055 9.055 7.026 2.029 RESID 32 (N): N 109.665 109.665 117.432 -7.767 RESID 32 (N): HA 5.104 5.104 4.871 0.233 RESID 32 (N): C 174.034 174.034 176.243 -2.209 RESID 32 (N): CA 53.550 53.550 54.422 -0.872 RESID 32 (N): CB 42.065 42.065 40.821 1.244 RESID 32 (N): H 7.232 7.232 7.325 -0.093 RESID 33 (G): N 111.582 111.582 109.803 1.779 RESID 33 (G): C 174.930 174.930 173.854 1.076 RESID 33 (G): CA 47.611 47.611 45.741 1.870 RESID 33 (G): H 7.864 7.864 8.365 -0.501 RESID 34 (I): N 118.759 118.759 121.105 -2.346 RESID 34 (I): HA 4.216 4.216 4.269 -0.053 RESID 34 (I): C 175.882 175.882 174.979 0.903 RESID 34 (I): CA 60.719 60.719 60.822 -0.103 RESID 34 (I): CB 40.553 40.553 39.568 0.985 RESID 34 (I): H 7.918 7.918 7.466 0.452 RESID 35 (S): N 122.217 122.217 123.578 -1.361 RESID 35 (S): HA 4.583 4.583 4.797 -0.214 RESID 35 (S): C 174.848 174.848 174.309 0.539 RESID 35 (S): CA 57.461 57.461 57.167 0.294 RESID 35 (S): CB 63.929 63.929 63.365 0.564 RESID 35 (S): H 8.801 8.801 8.883 -0.082 RESID 36 (G): N 114.644 114.644 114.316 0.328 RESID 36 (G): C 173.365 173.365 172.925 0.440 RESID 36 (G): CA 46.088 46.088 44.668 1.420 RESID 36 (G): H 8.614 8.614 8.339 0.275 RESID 37 (D): N 122.530 122.530 120.170 2.360 RESID 37 (D): HA 4.910 4.910 4.896 0.014 RESID 37 (D): C 175.986 175.986 176.737 -0.751 RESID 37 (D): CA 53.560 53.560 53.874 -0.314 RESID 37 (D): CB 41.958 41.958 40.875 1.083 RESID 37 (D): H 8.537 8.537 8.633 -0.096 RESID 38 (L): N 121.818 121.818 119.010 2.808 RESID 38 (L): HA 4.329 4.329 4.619 -0.290 RESID 38 (L): C 175.373 175.373 175.716 -0.343 RESID 38 (L): CA 56.291 56.291 54.930 1.361 RESID 38 (L): CB 41.868 41.868 40.164 1.704 RESID 38 (L): H 7.602 7.602 7.825 -0.223 RESID 39 (I): N 118.291 118.291 122.466 -4.175 RESID 39 (I): HA 4.898 4.898 4.278 0.620 RESID 39 (I): C 174.861 174.861 174.531 0.330 RESID 39 (I): CA 59.354 59.354 60.617 -1.262 RESID 39 (I): CB 42.014 42.014 41.224 0.790 RESID 39 (I): H 7.708 7.708 8.171 -0.463 RESID 40 (F): N 118.274 118.274 120.463 -2.189 RESID 40 (F): HA 5.051 5.051 4.836 0.215 RESID 40 (F): C 174.537 174.537 173.268 1.269 RESID 40 (F): CA 55.438 55.438 55.574 -0.136 RESID 40 (F): CB 41.980 41.980 40.371 1.609 RESID 40 (F): H 8.195 8.195 7.690 0.505 RESID 41 (V): N 121.812 121.812 122.262 -0.450 RESID 41 (V): HA 3.220 3.220 4.040 -0.820 RESID 41 (V): C 177.510 177.510 177.497 0.013 RESID 41 (V): CA 65.647 65.647 64.129 1.518 RESID 41 (V): CB 31.030 31.030 30.889 0.141 RESID 41 (V): H 8.680 8.680 8.614 0.066 RESID 42 (G): N 116.069 116.069 115.744 0.325 RESID 42 (G): C 173.772 173.772 173.689 0.083 RESID 42 (G): CA 44.662 44.662 44.648 0.014 RESID 42 (G): H 8.815 8.815 8.586 0.229 RESID 43 (Q): N 124.343 124.343 121.352 2.991 RESID 43 (Q): HA 3.859 3.859 3.978 -0.119 RESID 43 (Q): C 174.324 174.324 174.860 -0.536 RESID 43 (Q): CA 56.855 56.855 55.962 0.893 RESID 43 (Q): CB 29.033 29.033 29.174 -0.141 RESID 43 (Q): H 8.038 8.038 7.545 0.493 RESID 44 (K): N 126.564 126.564 127.076 -0.512 RESID 44 (K): HA 4.853 4.853 4.456 0.397 RESID 44 (K): C 176.019 176.019 175.900 0.119 RESID 44 (K): CA 55.541 55.541 55.724 -0.183 RESID 44 (K): CB 33.008 33.008 32.011 0.997 RESID 44 (K): H 8.633 8.633 8.360 0.273 RESID 45 (L): N 126.114 126.114 125.557 0.557 RESID 45 (L): HA 4.719 4.719 5.170 -0.451 RESID 45 (L): C 176.670 176.670 175.791 0.879 RESID 45 (L): CA 53.094 53.094 53.111 -0.017 RESID 45 (L): CB 45.102 45.102 44.760 0.342 RESID 45 (L): H 9.458 9.458 8.937 0.521 RESID 46 (I): N 123.782 123.782 123.709 0.073 RESID 46 (I): HA 3.858 3.858 4.491 -0.633 RESID 46 (I): C 176.810 176.810 174.928 1.882 RESID 46 (I): CA 62.646 62.646 61.930 0.716 RESID 46 (I): CB 39.156 39.156 38.207 0.949 RESID 46 (I): H 10.038 10.038 9.120 0.918 RESID 47 (V): N 117.819 117.819 126.307 -8.488 RESID 47 (V): HA 4.507 4.507 4.457 0.050 RESID 47 (V): C 173.753 173.753 173.072 0.681 RESID 47 (V): CA 60.631 60.631 60.454 0.177 RESID 47 (V): CB 32.918 32.918 35.042 -2.124 RESID 47 (V): H 8.268 8.268 8.537 -0.269 RESID 48 (K): N 118.041 118.041 127.024 -8.983 RESID 48 (K): HA 4.028 4.028 4.436 -0.408 RESID 48 (K): C 174.214 174.214 175.015 -0.801 RESID 48 (K): CA 57.313 57.313 54.601 2.712 RESID 48 (K): CB 35.472 35.472 33.499 1.973 RESID 48 (K): H 6.778 6.778 7.368 -0.590 RESID 49 (K): N 124.877 124.877 124.700 0.177 RESID 49 (K): HA 4.183 4.183 4.693 -0.510 RESID 49 (K): C 176.704 176.704 176.624 0.080 RESID 49 (K): CA 54.753 54.753 55.695 -0.942 RESID 49 (K): CB 33.181 33.181 33.116 0.065 RESID 49 (K): H 7.204 7.204 8.453 -1.249 RESID 50 (G): N 112.262 112.262 110.795 1.467 RESID 50 (G): C 173.665 173.665 173.895 -0.230 RESID 50 (G): CA 45.138 45.138 45.135 0.003 RESID 50 (G): H 8.363 8.363 8.821 -0.458 N HA C CA CB H RESID 3 (N): -0.476 0.070 0.437 -0.436 -1.568 -0.033 RESID 4 (T): -2.938 -0.053 -0.380 1.133 1.393 0.085 RESID 5 (Y): 0.140 0.766 0.486 1.409 3.689 1.460 RESID 6 (Y): -2.294 -0.343 -0.604 1.603 2.006 0.081 RESID 7 (T): 4.938 0.091 -2.029 1.037 -0.422 -0.673 RESID 8 (V): -0.706 0.106 1.270 0.520 0.852 0.041 RESID 9 (K): 1.506 0.041 0.961 0.042 0.453 0.625 RESID 10 (S): 0.156 -0.235 1.148 -0.157 -0.637 0.276 RESID 11 (G): 1.913 ----- 0.616 0.223 ----- 0.602 RESID 12 (D): 1.843 0.196 0.466 0.964 1.865 -0.692 RESID 13 (T): -6.920 0.027 0.235 -1.597 0.175 -0.560 RESID 14 (L): -4.162 -0.159 0.665 -0.125 -0.327 0.853 RESID 15 (N): -0.906 -0.235 0.499 0.872 0.750 0.189 RESID 16 (K): 0.301 -0.037 0.189 0.455 0.853 0.136 RESID 17 (I): 5.364 -0.213 0.394 1.046 1.182 -0.091 RESID 18 (A): -1.465 0.262 0.913 0.422 -0.076 0.132 RESID 19 (A): -1.106 0.181 1.597 0.584 -0.268 -0.021 RESID 20 (Q): 0.207 -0.211 -0.043 0.314 -0.900 0.470 RESID 21 (Y): 1.276 -0.429 0.351 4.440 1.075 0.445 RESID 22 (G): 2.746 ----- 1.135 2.182 ----- 0.447 RESID 23 (V): -3.881 0.261 -0.089 -0.976 0.426 -0.086 RESID 24 (S): -5.477 0.121 0.045 -1.209 1.059 0.059 RESID 25 (V): -3.380 -0.310 0.715 1.177 -0.213 0.096 RESID 26 (A): -1.469 0.002 2.055 -0.804 -0.355 0.448 RESID 27 (N): 1.128 -0.449 -1.542 0.317 -0.239 -0.430 RESID 28 (L): -3.113 0.012 2.629 0.651 0.276 -0.042 RESID 29 (R): -1.417 0.124 0.350 1.042 0.117 0.808 RESID 30 (S): -0.386 0.114 2.838 0.021 0.228 0.584 RESID 31 (W): 1.466 -0.040 1.234 0.644 1.130 2.029 RESID 32 (N): -7.767 0.233 -2.209 -0.872 1.244 -0.093 RESID 33 (G): 1.779 ----- 1.076 1.870 ----- -0.501 RESID 34 (I): -2.346 -0.053 0.903 -0.103 0.985 0.452 RESID 35 (S): -1.361 -0.214 0.539 0.294 0.564 -0.082 RESID 36 (G): 0.328 ----- 0.440 1.420 ----- 0.275 RESID 37 (D): 2.360 0.014 -0.751 -0.314 1.083 -0.096 RESID 38 (L): 2.808 -0.290 -0.343 1.361 1.704 -0.223 RESID 39 (I): -4.175 0.620 0.330 -1.262 0.790 -0.463 RESID 40 (F): -2.189 0.215 1.269 -0.136 1.609 0.505 RESID 41 (V): -0.450 -0.820 0.013 1.518 0.141 0.066 RESID 42 (G): 0.325 ----- 0.083 0.014 ----- 0.229 RESID 43 (Q): 2.991 -0.119 -0.536 0.893 -0.141 0.493 RESID 44 (K): -0.512 0.397 0.119 -0.183 0.997 0.273 RESID 45 (L): 0.557 -0.451 0.879 -0.017 0.342 0.521 RESID 46 (I): 0.073 -0.633 1.882 0.716 0.949 0.918 RESID 47 (V): -8.488 0.050 0.681 0.177 -2.124 -0.269 RESID 48 (K): -8.983 -0.408 -0.801 2.712 1.973 -0.590 RESID 49 (K): 0.177 -0.510 0.080 -0.942 0.065 -1.249 RESID 50 (G): 1.467 ----- -0.230 0.003 ----- -0.458 DATA CS_STAT_INFO N RMS: 3.225 ppm Count: 49 Average Difference: 0.886 +/- 3.133 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 55 Average Difference: -0.001 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 49 Average Difference: -0.447 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 49 Average Difference: -0.459 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 1.136 ppm Count: 43 Average Difference: -0.521 +/- 1.022 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 49 Average Difference: -0.142 +/- 0.558 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.079 113.079 117.892 -4.813 RESID 2 (T): HA 4.349 4.349 4.433 -0.084 RESID 2 (T): C 174.385 174.385 173.391 0.994 RESID 2 (T): CA 61.412 61.412 61.764 -0.352 RESID 2 (T): CB 70.028 70.028 69.839 0.189 RESID 2 (T): H 8.033 8.033 8.342 -0.309 RESID 3 (N): N 121.005 121.005 119.423 1.582 RESID 3 (N): HA 4.797 4.797 4.619 0.178 RESID 3 (N): C 174.634 174.634 173.194 1.440 RESID 3 (N): CA 52.504 52.504 52.420 0.084 RESID 3 (N): CB 39.620 39.620 40.461 -0.841 RESID 3 (N): H 8.403 8.403 8.313 0.090 RESID 4 (T): N 117.293 117.293 118.648 -1.355 RESID 4 (T): HA 4.349 4.349 4.420 -0.071 RESID 4 (T): C 172.910 172.910 172.782 0.128 RESID 4 (T): CA 62.524 62.524 60.992 1.532 RESID 4 (T): CB 69.624 69.624 71.496 -1.872 RESID 4 (T): H 8.264 8.264 7.830 0.434 RESID 5 (Y): N 125.362 125.362 119.987 5.375 RESID 5 (Y): HA 5.537 5.537 5.062 0.475 RESID 5 (Y): C 174.901 174.901 173.649 1.252 RESID 5 (Y): CA 56.841 56.841 55.248 1.593 RESID 5 (Y): CB 41.944 41.944 41.002 0.942 RESID 5 (Y): H 8.887 8.887 7.698 1.189 RESID 6 (Y): N 123.590 123.590 123.164 0.426 RESID 6 (Y): HA 4.588 4.588 4.921 -0.333 RESID 6 (Y): C 173.568 173.568 174.343 -0.775 RESID 6 (Y): CA 57.479 57.479 55.890 1.589 RESID 6 (Y): CB 44.163 44.163 42.017 2.146 RESID 6 (Y): H 9.338 9.338 9.263 0.075 RESID 7 (T): N 124.727 124.727 120.246 4.481 RESID 7 (T): HA 4.701 4.701 4.472 0.229 RESID 7 (T): C 172.279 172.279 173.861 -1.582 RESID 7 (T): CA 61.635 61.635 60.843 0.792 RESID 7 (T): CB 68.780 68.780 68.899 -0.119 RESID 7 (T): H 7.482 7.482 8.297 -0.815 RESID 8 (V): N 126.420 126.420 127.309 -0.889 RESID 8 (V): HA 3.740 3.740 3.785 -0.045 RESID 8 (V): C 176.689 176.689 175.462 1.227 RESID 8 (V): CA 64.690 64.690 63.949 0.741 RESID 8 (V): CB 31.937 31.937 30.973 0.964 RESID 8 (V): H 8.660 8.660 8.584 0.076 RESID 9 (K): N 130.614 130.614 128.637 1.977 RESID 9 (K): HA 4.670 4.670 4.496 0.174 RESID 9 (K): C 176.438 176.438 177.461 -1.023 RESID 9 (K): CA 54.415 54.415 53.943 0.472 RESID 9 (K): CB 35.596 35.596 33.466 2.130 RESID 9 (K): H 9.297 9.297 7.811 1.486 RESID 10 (S): N 116.022 116.022 114.438 1.584 RESID 10 (S): HA 4.050 4.050 4.182 -0.132 RESID 10 (S): C 175.932 175.932 175.781 0.151 RESID 10 (S): CA 60.451 60.451 61.009 -0.558 RESID 10 (S): CB 62.680 62.680 62.969 -0.289 RESID 10 (S): H 8.766 8.766 8.622 0.144 RESID 11 (G): N 116.079 116.079 107.970 8.109 RESID 11 (G): C 174.938 174.938 173.479 1.459 RESID 11 (G): CA 45.090 45.090 44.495 0.595 RESID 11 (G): H 9.067 9.067 8.410 0.657 RESID 12 (D): N 120.579 120.579 117.163 3.416 RESID 12 (D): HA 4.613 4.613 4.543 0.070 RESID 12 (D): C 176.265 176.265 175.698 0.567 RESID 12 (D): CA 56.030 56.030 54.763 1.267 RESID 12 (D): CB 41.845 41.845 41.128 0.717 RESID 12 (D): H 7.963 7.963 7.783 0.180 RESID 13 (T): N 106.911 106.911 112.596 -5.685 RESID 13 (T): HA 4.657 4.657 4.606 0.051 RESID 13 (T): C 174.774 174.774 174.216 0.558 RESID 13 (T): CA 58.612 58.612 60.484 -1.872 RESID 13 (T): CB 72.416 72.416 71.904 0.512 RESID 13 (T): H 6.809 6.809 7.107 -0.298 RESID 14 (L): N 122.612 122.612 126.742 -4.130 RESID 14 (L): HA 3.900 3.900 4.078 -0.178 RESID 14 (L): C 178.071 178.071 177.421 0.650 RESID 14 (L): CA 58.460 58.460 58.681 -0.221 RESID 14 (L): CB 41.774 41.774 42.147 -0.373 RESID 14 (L): H 9.478 9.478 8.911 0.567 RESID 15 (N): N 114.945 114.945 114.437 0.508 RESID 15 (N): HA 4.143 4.143 4.334 -0.191 RESID 15 (N): C 177.943 177.943 177.169 0.774 RESID 15 (N): CA 56.545 56.545 56.092 0.453 RESID 15 (N): CB 38.146 38.146 37.634 0.512 RESID 15 (N): H 8.471 8.471 8.897 -0.426 RESID 16 (K): N 121.113 121.113 120.339 0.774 RESID 16 (K): HA 4.033 4.033 4.032 0.001 RESID 16 (K): C 179.167 179.167 178.939 0.228 RESID 16 (K): CA 59.702 59.702 59.102 0.600 RESID 16 (K): CB 33.492 33.492 32.614 0.878 RESID 16 (K): H 7.725 7.725 7.589 0.136 RESID 17 (I): N 121.712 121.712 115.807 5.905 RESID 17 (I): HA 3.510 3.510 3.620 -0.110 RESID 17 (I): C 177.445 177.445 177.094 0.351 RESID 17 (I): CA 65.182 65.182 63.953 1.229 RESID 17 (I): CB 38.638 38.638 37.332 1.306 RESID 17 (I): H 7.933 7.933 7.803 0.130 RESID 18 (A): N 121.562 121.562 122.910 -1.348 RESID 18 (A): HA 3.842 3.842 3.852 -0.010 RESID 18 (A): C 179.665 179.665 178.866 0.799 RESID 18 (A): CA 55.480 55.480 55.140 0.340 RESID 18 (A): CB 18.033 18.033 18.226 -0.192 RESID 18 (A): H 8.401 8.401 8.434 -0.033 RESID 19 (A): N 117.623 117.623 118.915 -1.292 RESID 19 (A): HA 4.166 4.166 3.997 0.169 RESID 19 (A): C 180.714 180.714 179.191 1.523 RESID 19 (A): CA 54.508 54.508 54.049 0.459 RESID 19 (A): CB 18.049 18.049 18.171 -0.122 RESID 19 (A): H 7.500 7.500 7.490 0.010 RESID 20 (Q): N 118.679 118.679 118.316 0.363 RESID 20 (Q): HA 3.856 3.856 4.018 -0.162 RESID 20 (Q): C 177.608 177.608 177.419 0.189 RESID 20 (Q): CA 58.470 58.470 58.050 0.420 RESID 20 (Q): CB 28.282 28.282 28.971 -0.689 RESID 20 (Q): H 7.941 7.941 7.503 0.438 RESID 21 (Y): N 113.907 113.907 113.297 0.610 RESID 21 (Y): HA 4.366 4.366 4.830 -0.464 RESID 21 (Y): C 175.496 175.496 175.584 -0.088 RESID 21 (Y): CA 60.036 60.036 56.136 3.900 RESID 21 (Y): CB 39.198 39.198 38.374 0.824 RESID 21 (Y): H 7.669 7.669 7.083 0.586 RESID 22 (G): N 111.326 111.326 109.894 1.432 RESID 22 (G): C 174.783 174.783 173.208 1.575 RESID 22 (G): CA 47.450 47.450 45.380 2.070 RESID 22 (G): H 7.949 7.949 7.724 0.225 RESID 23 (V): N 113.949 113.949 118.614 -4.665 RESID 23 (V): HA 4.807 4.807 4.520 0.287 RESID 23 (V): C 173.768 173.768 174.121 -0.353 RESID 23 (V): CA 58.434 58.434 59.636 -1.202 RESID 23 (V): CB 34.961 34.961 35.093 -0.132 RESID 23 (V): H 8.040 8.040 8.197 -0.157 RESID 24 (S): N 115.672 115.672 121.077 -5.405 RESID 24 (S): HA 4.655 4.655 4.524 0.131 RESID 24 (S): C 176.015 176.015 176.091 -0.076 RESID 24 (S): CA 56.111 56.111 57.691 -1.580 RESID 24 (S): CB 65.385 65.385 64.343 1.042 RESID 24 (S): H 8.269 8.269 8.198 0.071 RESID 25 (V): N 122.227 122.227 126.024 -3.797 RESID 25 (V): HA 3.377 3.377 3.679 -0.302 RESID 25 (V): C 177.775 177.775 177.205 0.570 RESID 25 (V): CA 67.140 67.140 66.425 0.715 RESID 25 (V): CB 31.370 31.370 31.724 -0.354 RESID 25 (V): H 8.866 8.866 8.763 0.103 RESID 26 (A): N 120.890 120.890 121.863 -0.973 RESID 26 (A): HA 3.914 3.914 3.893 0.021 RESID 26 (A): C 180.692 180.692 178.764 1.928 RESID 26 (A): CA 55.312 55.312 56.204 -0.892 RESID 26 (A): CB 17.825 17.825 18.289 -0.464 RESID 26 (A): H 8.218 8.218 7.664 0.554 RESID 27 (N): N 118.099 118.099 116.415 1.684 RESID 27 (N): HA 3.703 3.703 4.220 -0.517 RESID 27 (N): C 175.308 175.308 176.920 -1.612 RESID 27 (N): CA 55.220 55.220 55.205 0.015 RESID 27 (N): CB 36.864 36.864 37.152 -0.288 RESID 27 (N): H 7.846 7.846 7.851 -0.005 RESID 28 (L): N 116.512 116.512 119.594 -3.082 RESID 28 (L): HA 3.743 3.743 3.970 -0.227 RESID 28 (L): C 181.142 181.142 178.196 2.946 RESID 28 (L): CA 58.257 58.257 57.685 0.572 RESID 28 (L): CB 42.085 42.085 41.972 0.113 RESID 28 (L): H 7.475 7.475 7.469 0.006 RESID 29 (R): N 117.344 117.344 117.082 0.262 RESID 29 (R): HA 3.952 3.952 4.088 -0.136 RESID 29 (R): C 178.818 178.818 178.270 0.548 RESID 29 (R): CA 60.783 60.783 59.136 1.647 RESID 29 (R): CB 30.060 30.060 29.912 0.148 RESID 29 (R): H 8.571 8.571 8.039 0.532 RESID 30 (S): N 114.887 114.887 116.528 -1.641 RESID 30 (S): HA 4.255 4.255 4.268 -0.013 RESID 30 (S): C 178.552 178.552 176.055 2.497 RESID 30 (S): CA 61.314 61.314 62.185 -0.871 RESID 30 (S): CB 62.982 62.982 63.099 -0.117 RESID 30 (S): H 7.995 7.995 7.565 0.430 RESID 31 (W): N 119.302 119.302 118.448 0.854 RESID 31 (W): HA 4.785 4.785 4.703 0.082 RESID 31 (W): C 177.570 177.570 176.526 1.044 RESID 31 (W): CA 57.005 57.005 55.768 1.237 RESID 31 (W): CB 29.928 29.928 28.384 1.544 RESID 31 (W): H 9.055 9.055 7.347 1.708 RESID 32 (N): N 109.665 109.665 117.202 -7.537 RESID 32 (N): HA 5.104 5.104 4.854 0.250 RESID 32 (N): C 174.034 174.034 176.373 -2.339 RESID 32 (N): CA 53.550 53.550 54.142 -0.592 RESID 32 (N): CB 42.065 42.065 39.860 2.205 RESID 32 (N): H 7.232 7.232 7.468 -0.236 RESID 33 (G): N 111.582 111.582 109.505 2.077 RESID 33 (G): C 174.930 174.930 173.961 0.969 RESID 33 (G): CA 47.611 47.611 45.782 1.829 RESID 33 (G): H 7.864 7.864 8.007 -0.142 RESID 34 (I): N 118.759 118.759 120.379 -1.620 RESID 34 (I): HA 4.216 4.216 4.278 -0.062 RESID 34 (I): C 175.882 175.882 175.634 0.248 RESID 34 (I): CA 60.719 60.719 60.503 0.216 RESID 34 (I): CB 40.553 40.553 39.473 1.080 RESID 34 (I): H 7.918 7.918 7.656 0.262 RESID 35 (S): N 122.217 122.217 124.072 -1.855 RESID 35 (S): HA 4.583 4.583 4.610 -0.027 RESID 35 (S): C 174.848 174.848 174.579 0.269 RESID 35 (S): CA 57.461 57.461 58.421 -0.960 RESID 35 (S): CB 63.929 63.929 63.400 0.529 RESID 35 (S): H 8.801 8.801 8.812 -0.011 RESID 36 (G): N 114.644 114.644 114.289 0.355 RESID 36 (G): C 173.365 173.365 172.784 0.581 RESID 36 (G): CA 46.088 46.088 44.522 1.566 RESID 36 (G): H 8.614 8.614 8.200 0.414 RESID 37 (D): N 122.530 122.530 119.195 3.335 RESID 37 (D): HA 4.910 4.910 4.711 0.199 RESID 37 (D): C 175.986 175.986 175.597 0.389 RESID 37 (D): CA 53.560 53.560 53.354 0.206 RESID 37 (D): CB 41.958 41.958 39.514 2.444 RESID 37 (D): H 8.537 8.537 8.530 0.007 RESID 38 (L): N 121.818 121.818 118.651 3.167 RESID 38 (L): HA 4.329 4.329 4.780 -0.451 RESID 38 (L): C 175.373 175.373 175.793 -0.420 RESID 38 (L): CA 56.291 56.291 54.629 1.662 RESID 38 (L): CB 41.868 41.868 41.871 -0.003 RESID 38 (L): H 7.602 7.602 7.631 -0.029 RESID 39 (I): N 118.291 118.291 124.017 -5.726 RESID 39 (I): HA 4.898 4.898 4.503 0.395 RESID 39 (I): C 174.861 174.861 174.817 0.044 RESID 39 (I): CA 59.354 59.354 60.876 -1.522 RESID 39 (I): CB 42.014 42.014 41.422 0.592 RESID 39 (I): H 7.708 7.708 7.869 -0.161 RESID 40 (F): N 118.274 118.274 123.330 -5.056 RESID 40 (F): HA 5.051 5.051 4.923 0.128 RESID 40 (F): C 174.537 174.537 173.578 0.959 RESID 40 (F): CA 55.438 55.438 55.287 0.151 RESID 40 (F): CB 41.980 41.980 40.425 1.555 RESID 40 (F): H 8.195 8.195 7.893 0.302 RESID 41 (V): N 121.812 121.812 121.873 -0.061 RESID 41 (V): HA 3.220 3.220 3.954 -0.734 RESID 41 (V): C 177.510 177.510 177.414 0.096 RESID 41 (V): CA 65.647 65.647 63.957 1.690 RESID 41 (V): CB 31.030 31.030 31.108 -0.078 RESID 41 (V): H 8.680 8.680 8.558 0.122 RESID 42 (G): N 116.069 116.069 115.408 0.661 RESID 42 (G): C 173.772 173.772 173.503 0.269 RESID 42 (G): CA 44.662 44.662 44.660 0.002 RESID 42 (G): H 8.815 8.815 9.029 -0.214 RESID 43 (Q): N 124.343 124.343 121.475 2.868 RESID 43 (Q): HA 3.859 3.859 3.846 0.013 RESID 43 (Q): C 174.324 174.324 174.999 -0.675 RESID 43 (Q): CA 56.855 56.855 55.312 1.543 RESID 43 (Q): CB 29.033 29.033 28.864 0.169 RESID 43 (Q): H 8.038 8.038 7.347 0.691 RESID 44 (K): N 126.564 126.564 129.321 -2.757 RESID 44 (K): HA 4.853 4.853 4.489 0.364 RESID 44 (K): C 176.019 176.019 175.515 0.504 RESID 44 (K): CA 55.541 55.541 56.188 -0.647 RESID 44 (K): CB 33.008 33.008 32.386 0.622 RESID 44 (K): H 8.633 8.633 8.483 0.150 RESID 45 (L): N 126.114 126.114 125.891 0.223 RESID 45 (L): HA 4.719 4.719 5.038 -0.319 RESID 45 (L): C 176.670 176.670 175.446 1.224 RESID 45 (L): CA 53.094 53.094 51.944 1.150 RESID 45 (L): CB 45.102 45.102 44.336 0.766 RESID 45 (L): H 9.458 9.458 8.937 0.521 RESID 46 (I): N 123.782 123.782 123.513 0.269 RESID 46 (I): HA 3.858 3.858 4.343 -0.485 RESID 46 (I): C 176.810 176.810 175.515 1.295 RESID 46 (I): CA 62.646 62.646 60.967 1.679 RESID 46 (I): CB 39.156 39.156 36.440 2.716 RESID 46 (I): H 10.038 10.038 9.409 0.629 RESID 47 (V): N 117.819 117.819 125.114 -7.295 RESID 47 (V): HA 4.507 4.507 4.346 0.161 RESID 47 (V): C 173.753 173.753 173.060 0.693 RESID 47 (V): CA 60.631 60.631 60.439 0.192 RESID 47 (V): CB 32.918 32.918 34.992 -2.074 RESID 47 (V): H 8.268 8.268 8.883 -0.615 RESID 48 (K): N 118.041 118.041 125.870 -7.829 RESID 48 (K): HA 4.028 4.028 4.444 -0.416 RESID 48 (K): C 174.214 174.214 174.756 -0.542 RESID 48 (K): CA 57.313 57.313 54.651 2.662 RESID 48 (K): CB 35.472 35.472 33.886 1.586 RESID 48 (K): H 6.778 6.778 7.920 -1.142 RESID 49 (K): N 124.877 124.877 127.378 -2.501 RESID 49 (K): HA 4.183 4.183 4.543 -0.360 RESID 49 (K): C 176.704 176.704 176.811 -0.107 RESID 49 (K): CA 54.753 54.753 56.021 -1.268 RESID 49 (K): CB 33.181 33.181 31.833 1.348 RESID 49 (K): H 7.204 7.204 8.518 -1.314 RESID 50 (G): N 112.262 112.262 114.774 -2.512 RESID 50 (G): C 173.665 173.665 173.941 -0.276 RESID 50 (G): CA 45.138 45.138 44.672 0.466 RESID 50 (G): H 8.363 8.363 8.677 -0.314 N HA C CA CB H RESID 3 (N): 1.582 0.178 1.440 0.084 -0.841 0.090 RESID 4 (T): -1.355 -0.071 0.128 1.532 -1.872 0.434 RESID 5 (Y): 5.375 0.475 1.252 1.593 0.942 1.189 RESID 6 (Y): 0.426 -0.333 -0.775 1.589 2.146 0.075 RESID 7 (T): 4.481 0.229 -1.582 0.792 -0.119 -0.815 RESID 8 (V): -0.889 -0.045 1.227 0.741 0.964 0.076 RESID 9 (K): 1.977 0.174 -1.023 0.472 2.130 1.486 RESID 10 (S): 1.584 -0.132 0.151 -0.558 -0.289 0.144 RESID 11 (G): 8.109 ----- 1.459 0.595 ----- 0.657 RESID 12 (D): 3.416 0.070 0.567 1.267 0.717 0.180 RESID 13 (T): -5.685 0.051 0.558 -1.872 0.512 -0.298 RESID 14 (L): -4.130 -0.178 0.650 -0.221 -0.373 0.567 RESID 15 (N): 0.508 -0.191 0.774 0.453 0.512 -0.426 RESID 16 (K): 0.774 0.001 0.228 0.600 0.878 0.136 RESID 17 (I): 5.905 -0.110 0.351 1.229 1.306 0.130 RESID 18 (A): -1.348 -0.010 0.799 0.340 -0.192 -0.033 RESID 19 (A): -1.292 0.169 1.523 0.459 -0.122 0.010 RESID 20 (Q): 0.363 -0.162 0.189 0.420 -0.689 0.438 RESID 21 (Y): 0.610 -0.464 -0.088 3.900 0.824 0.586 RESID 22 (G): 1.432 ----- 1.575 2.070 ----- 0.225 RESID 23 (V): -4.665 0.287 -0.353 -1.202 -0.132 -0.157 RESID 24 (S): -5.405 0.131 -0.076 -1.580 1.042 0.071 RESID 25 (V): -3.797 -0.302 0.570 0.715 -0.354 0.103 RESID 26 (A): -0.973 0.021 1.928 -0.892 -0.464 0.554 RESID 27 (N): 1.684 -0.517 -1.612 0.015 -0.288 -0.005 RESID 28 (L): -3.082 -0.227 2.946 0.572 0.113 0.006 RESID 29 (R): 0.262 -0.136 0.548 1.647 0.148 0.532 RESID 30 (S): -1.641 -0.013 2.497 -0.871 -0.117 0.430 RESID 31 (W): 0.854 0.082 1.044 1.237 1.544 1.708 RESID 32 (N): -7.537 0.250 -2.339 -0.592 2.205 -0.236 RESID 33 (G): 2.077 ----- 0.969 1.829 ----- -0.142 RESID 34 (I): -1.620 -0.062 0.248 0.216 1.080 0.262 RESID 35 (S): -1.855 -0.027 0.269 -0.960 0.529 -0.011 RESID 36 (G): 0.355 ----- 0.581 1.566 ----- 0.414 RESID 37 (D): 3.335 0.199 0.389 0.206 2.444 0.007 RESID 38 (L): 3.167 -0.451 -0.420 1.662 -0.003 -0.029 RESID 39 (I): -5.726 0.395 0.044 -1.522 0.592 -0.161 RESID 40 (F): -5.056 0.128 0.959 0.151 1.555 0.302 RESID 41 (V): -0.061 -0.734 0.096 1.690 -0.078 0.122 RESID 42 (G): 0.661 ----- 0.269 0.002 ----- -0.214 RESID 43 (Q): 2.868 0.013 -0.675 1.543 0.169 0.691 RESID 44 (K): -2.757 0.364 0.504 -0.647 0.622 0.150 RESID 45 (L): 0.223 -0.319 1.224 1.150 0.766 0.521 RESID 46 (I): 0.269 -0.485 1.295 1.679 2.716 0.629 RESID 47 (V): -7.295 0.161 0.693 0.192 -2.074 -0.615 RESID 48 (K): -7.829 -0.416 -0.542 2.662 1.586 -1.142 RESID 49 (K): -2.501 -0.360 -0.107 -1.268 1.348 -1.314 RESID 50 (G): -2.512 ----- -0.276 0.466 ----- -0.314 DATA CS_STAT_INFO N RMS: 3.571 ppm Count: 49 Average Difference: 0.643 +/- 3.549 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 55 Average Difference: 0.003 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 49 Average Difference: -0.430 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 49 Average Difference: -0.506 +/- 1.171 ppm DATA CS_STAT_INFO CB RMS: 1.143 ppm Count: 43 Average Difference: -0.502 +/- 1.039 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 49 Average Difference: -0.137 +/- 0.545 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.079 113.079 115.678 -2.599 RESID 2 (T): HA 4.349 4.349 4.518 -0.169 RESID 2 (T): C 174.385 174.385 171.976 2.409 RESID 2 (T): CA 61.412 61.412 62.011 -0.599 RESID 2 (T): CB 70.028 70.028 70.168 -0.141 RESID 2 (T): H 8.033 8.033 8.051 -0.018 RESID 3 (N): N 121.005 121.005 122.584 -1.579 RESID 3 (N): HA 4.797 4.797 4.637 0.160 RESID 3 (N): C 174.634 174.634 173.450 1.184 RESID 3 (N): CA 52.504 52.504 53.037 -0.533 RESID 3 (N): CB 39.620 39.620 40.856 -1.236 RESID 3 (N): H 8.403 8.403 8.112 0.291 RESID 4 (T): N 117.293 117.293 116.089 1.204 RESID 4 (T): HA 4.349 4.349 4.398 -0.049 RESID 4 (T): C 172.910 172.910 172.463 0.447 RESID 4 (T): CA 62.524 62.524 60.508 2.015 RESID 4 (T): CB 69.624 69.624 71.998 -2.374 RESID 4 (T): H 8.264 8.264 7.823 0.441 RESID 5 (Y): N 125.362 125.362 119.272 6.090 RESID 5 (Y): HA 5.537 5.537 5.313 0.224 RESID 5 (Y): C 174.901 174.901 173.991 0.910 RESID 5 (Y): CA 56.841 56.841 55.520 1.321 RESID 5 (Y): CB 41.944 41.944 41.003 0.941 RESID 5 (Y): H 8.887 8.887 7.705 1.182 RESID 6 (Y): N 123.590 123.590 124.267 -0.677 RESID 6 (Y): HA 4.588 4.588 4.907 -0.319 RESID 6 (Y): C 173.568 173.568 174.603 -1.035 RESID 6 (Y): CA 57.479 57.479 55.979 1.500 RESID 6 (Y): CB 44.163 44.163 41.650 2.513 RESID 6 (Y): H 9.338 9.338 9.356 -0.018 RESID 7 (T): N 124.727 124.727 120.859 3.868 RESID 7 (T): HA 4.701 4.701 4.333 0.368 RESID 7 (T): C 172.279 172.279 174.415 -2.136 RESID 7 (T): CA 61.635 61.635 61.835 -0.200 RESID 7 (T): CB 68.780 68.780 68.318 0.462 RESID 7 (T): H 7.482 7.482 8.377 -0.895 RESID 8 (V): N 126.420 126.420 127.192 -0.772 RESID 8 (V): HA 3.740 3.740 3.752 -0.012 RESID 8 (V): C 176.689 176.689 175.562 1.127 RESID 8 (V): CA 64.690 64.690 64.141 0.549 RESID 8 (V): CB 31.937 31.937 31.384 0.553 RESID 8 (V): H 8.660 8.660 8.721 -0.061 RESID 9 (K): N 130.614 130.614 128.190 2.424 RESID 9 (K): HA 4.670 4.670 4.388 0.282 RESID 9 (K): C 176.438 176.438 177.355 -0.917 RESID 9 (K): CA 54.415 54.415 54.532 -0.117 RESID 9 (K): CB 35.596 35.596 33.769 1.827 RESID 9 (K): H 9.297 9.297 8.107 1.190 RESID 10 (S): N 116.022 116.022 114.950 1.072 RESID 10 (S): HA 4.050 4.050 4.206 -0.156 RESID 10 (S): C 175.932 175.932 176.184 -0.252 RESID 10 (S): CA 60.451 60.451 60.558 -0.107 RESID 10 (S): CB 62.680 62.680 63.067 -0.387 RESID 10 (S): H 8.766 8.766 8.557 0.209 RESID 11 (G): N 116.079 116.079 108.572 7.507 RESID 11 (G): C 174.938 174.938 173.798 1.140 RESID 11 (G): CA 45.090 45.090 44.432 0.658 RESID 11 (G): H 9.067 9.067 8.561 0.506 RESID 12 (D): N 120.579 120.579 118.806 1.773 RESID 12 (D): HA 4.613 4.613 4.495 0.118 RESID 12 (D): C 176.265 176.265 175.707 0.558 RESID 12 (D): CA 56.030 56.030 55.092 0.938 RESID 12 (D): CB 41.845 41.845 41.055 0.790 RESID 12 (D): H 7.963 7.963 8.347 -0.384 RESID 13 (T): N 106.911 106.911 113.105 -6.194 RESID 13 (T): HA 4.657 4.657 4.555 0.102 RESID 13 (T): C 174.774 174.774 175.174 -0.400 RESID 13 (T): CA 58.612 58.612 59.969 -1.357 RESID 13 (T): CB 72.416 72.416 72.377 0.039 RESID 13 (T): H 6.809 6.809 7.307 -0.498 RESID 14 (L): N 122.612 122.612 125.387 -2.775 RESID 14 (L): HA 3.900 3.900 4.018 -0.118 RESID 14 (L): C 178.071 178.071 178.571 -0.500 RESID 14 (L): CA 58.460 58.460 58.696 -0.236 RESID 14 (L): CB 41.774 41.774 41.024 0.750 RESID 14 (L): H 9.478 9.478 8.340 1.138 RESID 15 (N): N 114.945 114.945 115.284 -0.339 RESID 15 (N): HA 4.143 4.143 4.425 -0.282 RESID 15 (N): C 177.943 177.943 177.361 0.582 RESID 15 (N): CA 56.545 56.545 55.538 1.007 RESID 15 (N): CB 38.146 38.146 37.214 0.932 RESID 15 (N): H 8.471 8.471 8.850 -0.379 RESID 16 (K): N 121.113 121.113 120.712 0.401 RESID 16 (K): HA 4.033 4.033 4.059 -0.026 RESID 16 (K): C 179.167 179.167 178.841 0.326 RESID 16 (K): CA 59.702 59.702 59.171 0.531 RESID 16 (K): CB 33.492 33.492 32.622 0.870 RESID 16 (K): H 7.725 7.725 7.455 0.270 RESID 17 (I): N 121.712 121.712 115.926 5.786 RESID 17 (I): HA 3.510 3.510 3.784 -0.274 RESID 17 (I): C 177.445 177.445 177.299 0.146 RESID 17 (I): CA 65.182 65.182 63.781 1.401 RESID 17 (I): CB 38.638 38.638 37.548 1.090 RESID 17 (I): H 7.933 7.933 7.644 0.289 RESID 18 (A): N 121.562 121.562 122.648 -1.086 RESID 18 (A): HA 3.842 3.842 3.895 -0.053 RESID 18 (A): C 179.665 179.665 178.901 0.764 RESID 18 (A): CA 55.480 55.480 55.065 0.415 RESID 18 (A): CB 18.033 18.033 18.242 -0.209 RESID 18 (A): H 8.401 8.401 8.160 0.241 RESID 19 (A): N 117.623 117.623 119.498 -1.875 RESID 19 (A): HA 4.166 4.166 4.006 0.160 RESID 19 (A): C 180.714 180.714 179.050 1.664 RESID 19 (A): CA 54.508 54.508 54.017 0.491 RESID 19 (A): CB 18.049 18.049 18.332 -0.283 RESID 19 (A): H 7.500 7.500 7.557 -0.057 RESID 20 (Q): N 118.679 118.679 118.739 -0.060 RESID 20 (Q): HA 3.856 3.856 3.981 -0.125 RESID 20 (Q): C 177.608 177.608 177.455 0.153 RESID 20 (Q): CA 58.470 58.470 58.163 0.307 RESID 20 (Q): CB 28.282 28.282 28.844 -0.562 RESID 20 (Q): H 7.941 7.941 7.398 0.543 RESID 21 (Y): N 113.907 113.907 113.143 0.764 RESID 21 (Y): HA 4.366 4.366 4.855 -0.489 RESID 21 (Y): C 175.496 175.496 175.451 0.045 RESID 21 (Y): CA 60.036 60.036 55.755 4.281 RESID 21 (Y): CB 39.198 39.198 38.071 1.127 RESID 21 (Y): H 7.669 7.669 6.948 0.721 RESID 22 (G): N 111.326 111.326 109.125 2.201 RESID 22 (G): C 174.783 174.783 173.486 1.297 RESID 22 (G): CA 47.450 47.450 45.591 1.859 RESID 22 (G): H 7.949 7.949 7.732 0.217 RESID 23 (V): N 113.949 113.949 118.969 -5.020 RESID 23 (V): HA 4.807 4.807 4.489 0.318 RESID 23 (V): C 173.768 173.768 174.186 -0.418 RESID 23 (V): CA 58.434 58.434 59.530 -1.096 RESID 23 (V): CB 34.961 34.961 36.104 -1.143 RESID 23 (V): H 8.040 8.040 8.094 -0.054 RESID 24 (S): N 115.672 115.672 116.503 -0.831 RESID 24 (S): HA 4.655 4.655 4.702 -0.047 RESID 24 (S): C 176.015 176.015 175.783 0.232 RESID 24 (S): CA 56.111 56.111 56.351 -0.240 RESID 24 (S): CB 65.385 65.385 64.249 1.136 RESID 24 (S): H 8.269 8.269 8.523 -0.254 RESID 25 (V): N 122.227 122.227 127.652 -5.425 RESID 25 (V): HA 3.377 3.377 3.693 -0.316 RESID 25 (V): C 177.775 177.775 177.215 0.560 RESID 25 (V): CA 67.140 67.140 65.988 1.152 RESID 25 (V): CB 31.370 31.370 31.594 -0.224 RESID 25 (V): H 8.866 8.866 8.867 -0.001 RESID 26 (A): N 120.890 120.890 122.460 -1.570 RESID 26 (A): HA 3.914 3.914 3.836 0.078 RESID 26 (A): C 180.692 180.692 178.757 1.935 RESID 26 (A): CA 55.312 55.312 56.013 -0.701 RESID 26 (A): CB 17.825 17.825 18.371 -0.546 RESID 26 (A): H 8.218 8.218 7.746 0.472 RESID 27 (N): N 118.099 118.099 116.373 1.726 RESID 27 (N): HA 3.703 3.703 4.049 -0.346 RESID 27 (N): C 175.308 175.308 176.844 -1.536 RESID 27 (N): CA 55.220 55.220 55.326 -0.106 RESID 27 (N): CB 36.864 36.864 37.466 -0.602 RESID 27 (N): H 7.846 7.846 7.596 0.250 RESID 28 (L): N 116.512 116.512 117.718 -1.206 RESID 28 (L): HA 3.743 3.743 3.806 -0.063 RESID 28 (L): C 181.142 181.142 179.028 2.114 RESID 28 (L): CA 58.257 58.257 57.087 1.170 RESID 28 (L): CB 42.085 42.085 41.244 0.841 RESID 28 (L): H 7.475 7.475 7.423 0.052 RESID 29 (R): N 117.344 117.344 119.484 -2.140 RESID 29 (R): HA 3.952 3.952 3.923 0.029 RESID 29 (R): C 178.818 178.818 178.599 0.219 RESID 29 (R): CA 60.783 60.783 59.678 1.105 RESID 29 (R): CB 30.060 30.060 29.733 0.327 RESID 29 (R): H 8.571 8.571 8.144 0.427 RESID 30 (S): N 114.887 114.887 114.790 0.097 RESID 30 (S): HA 4.255 4.255 4.308 -0.053 RESID 30 (S): C 178.552 178.552 176.206 2.346 RESID 30 (S): CA 61.314 61.314 61.586 -0.272 RESID 30 (S): CB 62.982 62.982 63.276 -0.294 RESID 30 (S): H 7.995 7.995 7.605 0.390 RESID 31 (W): N 119.302 119.302 119.395 -0.093 RESID 31 (W): HA 4.785 4.785 4.749 0.036 RESID 31 (W): C 177.570 177.570 177.059 0.511 RESID 31 (W): CA 57.005 57.005 56.059 0.946 RESID 31 (W): CB 29.928 29.928 28.622 1.306 RESID 31 (W): H 9.055 9.055 7.447 1.608 RESID 32 (N): N 109.665 109.665 117.872 -8.207 RESID 32 (N): HA 5.104 5.104 4.906 0.198 RESID 32 (N): C 174.034 174.034 175.649 -1.615 RESID 32 (N): CA 53.550 53.550 54.540 -0.990 RESID 32 (N): CB 42.065 42.065 40.324 1.741 RESID 32 (N): H 7.232 7.232 7.759 -0.527 RESID 33 (G): N 111.582 111.582 109.165 2.417 RESID 33 (G): C 174.930 174.930 174.225 0.705 RESID 33 (G): CA 47.611 47.611 45.853 1.758 RESID 33 (G): H 7.864 7.864 7.458 0.406 RESID 34 (I): N 118.759 118.759 120.277 -1.518 RESID 34 (I): HA 4.216 4.216 4.181 0.035 RESID 34 (I): C 175.882 175.882 175.352 0.530 RESID 34 (I): CA 60.719 60.719 61.312 -0.593 RESID 34 (I): CB 40.553 40.553 38.419 2.134 RESID 34 (I): H 7.918 7.918 8.083 -0.165 RESID 35 (S): N 122.217 122.217 123.113 -0.896 RESID 35 (S): HA 4.583 4.583 4.625 -0.041 RESID 35 (S): C 174.848 174.848 174.633 0.215 RESID 35 (S): CA 57.461 57.461 57.661 -0.200 RESID 35 (S): CB 63.929 63.929 63.217 0.712 RESID 35 (S): H 8.801 8.801 8.699 0.102 RESID 36 (G): N 114.644 114.644 116.657 -2.013 RESID 36 (G): C 173.365 173.365 172.699 0.666 RESID 36 (G): CA 46.088 46.088 44.777 1.311 RESID 36 (G): H 8.614 8.614 8.472 0.142 RESID 37 (D): N 122.530 122.530 120.258 2.272 RESID 37 (D): HA 4.910 4.910 4.815 0.095 RESID 37 (D): C 175.986 175.986 175.804 0.182 RESID 37 (D): CA 53.560 53.560 53.079 0.481 RESID 37 (D): CB 41.958 41.958 41.028 0.930 RESID 37 (D): H 8.537 8.537 8.553 -0.016 RESID 38 (L): N 121.818 121.818 120.330 1.488 RESID 38 (L): HA 4.329 4.329 4.464 -0.135 RESID 38 (L): C 175.373 175.373 175.812 -0.439 RESID 38 (L): CA 56.291 56.291 55.660 0.631 RESID 38 (L): CB 41.868 41.868 41.271 0.597 RESID 38 (L): H 7.602 7.602 7.667 -0.065 RESID 39 (I): N 118.291 118.291 126.003 -7.712 RESID 39 (I): HA 4.898 4.898 4.251 0.647 RESID 39 (I): C 174.861 174.861 174.445 0.416 RESID 39 (I): CA 59.354 59.354 60.910 -1.556 RESID 39 (I): CB 42.014 42.014 40.775 1.239 RESID 39 (I): H 7.708 7.708 7.818 -0.110 RESID 40 (F): N 118.274 118.274 122.394 -4.120 RESID 40 (F): HA 5.051 5.051 4.882 0.169 RESID 40 (F): C 174.537 174.537 174.291 0.246 RESID 40 (F): CA 55.438 55.438 55.727 -0.289 RESID 40 (F): CB 41.980 41.980 40.968 1.012 RESID 40 (F): H 8.195 8.195 7.685 0.510 RESID 41 (V): N 121.812 121.812 122.155 -0.343 RESID 41 (V): HA 3.220 3.220 3.897 -0.677 RESID 41 (V): C 177.510 177.510 177.817 -0.307 RESID 41 (V): CA 65.647 65.647 64.228 1.419 RESID 41 (V): CB 31.030 31.030 31.133 -0.102 RESID 41 (V): H 8.680 8.680 8.551 0.129 RESID 42 (G): N 116.069 116.069 115.518 0.551 RESID 42 (G): C 173.772 173.772 173.633 0.139 RESID 42 (G): CA 44.662 44.662 44.793 -0.131 RESID 42 (G): H 8.815 8.815 8.457 0.358 RESID 43 (Q): N 124.343 124.343 122.748 1.595 RESID 43 (Q): HA 3.859 3.859 4.139 -0.280 RESID 43 (Q): C 174.324 174.324 175.218 -0.894 RESID 43 (Q): CA 56.855 56.855 55.497 1.358 RESID 43 (Q): CB 29.033 29.033 28.971 0.062 RESID 43 (Q): H 8.038 8.038 7.511 0.527 RESID 44 (K): N 126.564 126.564 127.938 -1.374 RESID 44 (K): HA 4.853 4.853 4.488 0.365 RESID 44 (K): C 176.019 176.019 175.941 0.078 RESID 44 (K): CA 55.541 55.541 55.960 -0.419 RESID 44 (K): CB 33.008 33.008 31.972 1.036 RESID 44 (K): H 8.633 8.633 8.539 0.094 RESID 45 (L): N 126.114 126.114 123.047 3.067 RESID 45 (L): HA 4.719 4.719 4.978 -0.259 RESID 45 (L): C 176.670 176.670 176.653 0.017 RESID 45 (L): CA 53.094 53.094 53.245 -0.151 RESID 45 (L): CB 45.102 45.102 43.703 1.399 RESID 45 (L): H 9.458 9.458 8.790 0.668 RESID 46 (I): N 123.782 123.782 122.526 1.256 RESID 46 (I): HA 3.858 3.858 4.389 -0.531 RESID 46 (I): C 176.810 176.810 175.653 1.157 RESID 46 (I): CA 62.646 62.646 61.247 1.399 RESID 46 (I): CB 39.156 39.156 36.465 2.691 RESID 46 (I): H 10.038 10.038 9.308 0.730 RESID 47 (V): N 117.819 117.819 126.326 -8.507 RESID 47 (V): HA 4.507 4.507 4.531 -0.024 RESID 47 (V): C 173.753 173.753 173.032 0.721 RESID 47 (V): CA 60.631 60.631 60.372 0.259 RESID 47 (V): CB 32.918 32.918 35.068 -2.150 RESID 47 (V): H 8.268 8.268 9.041 -0.773 RESID 48 (K): N 118.041 118.041 126.035 -7.994 RESID 48 (K): HA 4.028 4.028 4.423 -0.395 RESID 48 (K): C 174.214 174.214 174.666 -0.452 RESID 48 (K): CA 57.313 57.313 54.998 2.315 RESID 48 (K): CB 35.472 35.472 34.369 1.103 RESID 48 (K): H 6.778 6.778 7.886 -1.108 RESID 49 (K): N 124.877 124.877 125.103 -0.226 RESID 49 (K): HA 4.183 4.183 4.658 -0.475 RESID 49 (K): C 176.704 176.704 176.117 0.587 RESID 49 (K): CA 54.753 54.753 55.783 -1.030 RESID 49 (K): CB 33.181 33.181 33.453 -0.272 RESID 49 (K): H 7.204 7.204 8.654 -1.450 RESID 50 (G): N 112.262 112.262 113.965 -1.703 RESID 50 (G): C 173.665 173.665 174.793 -1.128 RESID 50 (G): CA 45.138 45.138 45.138 -0.000 RESID 50 (G): H 8.363 8.363 8.712 -0.349 N HA C CA CB H RESID 3 (N): -1.579 0.160 1.184 -0.533 -1.236 0.291 RESID 4 (T): 1.204 -0.049 0.447 2.015 -2.374 0.441 RESID 5 (Y): 6.090 0.224 0.910 1.321 0.941 1.182 RESID 6 (Y): -0.677 -0.319 -1.035 1.500 2.513 -0.018 RESID 7 (T): 3.868 0.368 -2.136 -0.200 0.462 -0.895 RESID 8 (V): -0.772 -0.012 1.127 0.549 0.553 -0.061 RESID 9 (K): 2.424 0.282 -0.917 -0.117 1.827 1.190 RESID 10 (S): 1.072 -0.156 -0.252 -0.107 -0.387 0.209 RESID 11 (G): 7.507 ----- 1.140 0.658 ----- 0.506 RESID 12 (D): 1.773 0.118 0.558 0.938 0.790 -0.384 RESID 13 (T): -6.194 0.102 -0.400 -1.357 0.039 -0.498 RESID 14 (L): -2.775 -0.118 -0.500 -0.236 0.750 1.138 RESID 15 (N): -0.339 -0.282 0.582 1.007 0.932 -0.379 RESID 16 (K): 0.401 -0.026 0.326 0.531 0.870 0.270 RESID 17 (I): 5.786 -0.274 0.146 1.401 1.090 0.289 RESID 18 (A): -1.086 -0.053 0.764 0.415 -0.209 0.241 RESID 19 (A): -1.875 0.160 1.664 0.491 -0.283 -0.057 RESID 20 (Q): -0.060 -0.125 0.153 0.307 -0.562 0.543 RESID 21 (Y): 0.764 -0.489 0.045 4.281 1.127 0.721 RESID 22 (G): 2.201 ----- 1.297 1.859 ----- 0.217 RESID 23 (V): -5.020 0.318 -0.418 -1.096 -1.143 -0.054 RESID 24 (S): -0.831 -0.047 0.232 -0.240 1.136 -0.254 RESID 25 (V): -5.425 -0.316 0.560 1.152 -0.224 -0.001 RESID 26 (A): -1.570 0.078 1.935 -0.701 -0.546 0.472 RESID 27 (N): 1.726 -0.346 -1.536 -0.106 -0.602 0.250 RESID 28 (L): -1.206 -0.063 2.114 1.170 0.841 0.052 RESID 29 (R): -2.140 0.029 0.219 1.105 0.327 0.427 RESID 30 (S): 0.097 -0.053 2.346 -0.272 -0.294 0.390 RESID 31 (W): -0.093 0.036 0.511 0.946 1.306 1.608 RESID 32 (N): -8.207 0.198 -1.615 -0.990 1.741 -0.527 RESID 33 (G): 2.417 ----- 0.705 1.758 ----- 0.406 RESID 34 (I): -1.518 0.035 0.530 -0.593 2.134 -0.165 RESID 35 (S): -0.896 -0.041 0.215 -0.200 0.712 0.102 RESID 36 (G): -2.013 ----- 0.666 1.311 ----- 0.142 RESID 37 (D): 2.272 0.095 0.182 0.481 0.930 -0.016 RESID 38 (L): 1.488 -0.135 -0.439 0.631 0.597 -0.065 RESID 39 (I): -7.712 0.647 0.416 -1.556 1.239 -0.110 RESID 40 (F): -4.120 0.169 0.246 -0.289 1.012 0.510 RESID 41 (V): -0.343 -0.677 -0.307 1.419 -0.102 0.129 RESID 42 (G): 0.551 ----- 0.139 -0.131 ----- 0.358 RESID 43 (Q): 1.595 -0.280 -0.894 1.358 0.062 0.527 RESID 44 (K): -1.374 0.365 0.078 -0.419 1.036 0.094 RESID 45 (L): 3.067 -0.259 0.017 -0.151 1.399 0.668 RESID 46 (I): 1.256 -0.531 1.157 1.399 2.691 0.730 RESID 47 (V): -8.507 -0.024 0.721 0.259 -2.150 -0.773 RESID 48 (K): -7.994 -0.395 -0.452 2.315 1.103 -1.108 RESID 49 (K): -0.226 -0.475 0.587 -1.030 -0.272 -1.450 RESID 50 (G): -1.703 ----- -1.128 -0.000 ----- -0.349 DATA CS_STAT_INFO N RMS: 3.518 ppm Count: 49 Average Difference: 0.639 +/- 3.495 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 55 Average Difference: 0.008 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 49 Average Difference: -0.292 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 1.163 ppm Count: 49 Average Difference: -0.442 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 43 Average Difference: -0.457 +/- 1.081 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 49 Average Difference: -0.141 +/- 0.571 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.079 113.079 117.512 -4.433 RESID 2 (T): HA 4.349 4.349 4.243 0.106 RESID 2 (T): C 174.385 174.385 172.962 1.423 RESID 2 (T): CA 61.412 61.412 61.696 -0.284 RESID 2 (T): CB 70.028 70.028 68.642 1.386 RESID 2 (T): H 8.033 8.033 8.197 -0.164 RESID 3 (N): N 121.005 121.005 122.856 -1.851 RESID 3 (N): HA 4.797 4.797 4.770 0.027 RESID 3 (N): C 174.634 174.634 173.812 0.822 RESID 3 (N): CA 52.504 52.504 53.359 -0.855 RESID 3 (N): CB 39.620 39.620 41.050 -1.430 RESID 3 (N): H 8.403 8.403 7.950 0.453 RESID 4 (T): N 117.293 117.293 119.271 -1.978 RESID 4 (T): HA 4.349 4.349 4.466 -0.117 RESID 4 (T): C 172.910 172.910 173.002 -0.092 RESID 4 (T): CA 62.524 62.524 60.802 1.722 RESID 4 (T): CB 69.624 69.624 70.838 -1.214 RESID 4 (T): H 8.264 8.264 7.903 0.361 RESID 5 (Y): N 125.362 125.362 120.038 5.324 RESID 5 (Y): HA 5.537 5.537 5.202 0.335 RESID 5 (Y): C 174.901 174.901 173.752 1.149 RESID 5 (Y): CA 56.841 56.841 54.896 1.945 RESID 5 (Y): CB 41.944 41.944 41.017 0.926 RESID 5 (Y): H 8.887 8.887 7.867 1.020 RESID 6 (Y): N 123.590 123.590 124.971 -1.381 RESID 6 (Y): HA 4.588 4.588 4.859 -0.271 RESID 6 (Y): C 173.568 173.568 174.666 -1.098 RESID 6 (Y): CA 57.479 57.479 55.861 1.618 RESID 6 (Y): CB 44.163 44.163 40.906 3.257 RESID 6 (Y): H 9.338 9.338 9.364 -0.026 RESID 7 (T): N 124.727 124.727 121.457 3.270 RESID 7 (T): HA 4.701 4.701 4.290 0.411 RESID 7 (T): C 172.279 172.279 174.438 -2.159 RESID 7 (T): CA 61.635 61.635 62.141 -0.506 RESID 7 (T): CB 68.780 68.780 68.235 0.545 RESID 7 (T): H 7.482 7.482 8.454 -0.972 RESID 8 (V): N 126.420 126.420 127.705 -1.285 RESID 8 (V): HA 3.740 3.740 3.732 0.008 RESID 8 (V): C 176.689 176.689 175.740 0.949 RESID 8 (V): CA 64.690 64.690 64.237 0.453 RESID 8 (V): CB 31.937 31.937 31.150 0.787 RESID 8 (V): H 8.660 8.660 8.669 -0.009 RESID 9 (K): N 130.614 130.614 128.871 1.743 RESID 9 (K): HA 4.670 4.670 4.407 0.263 RESID 9 (K): C 176.438 176.438 177.141 -0.703 RESID 9 (K): CA 54.415 54.415 54.294 0.121 RESID 9 (K): CB 35.596 35.596 33.442 2.154 RESID 9 (K): H 9.297 9.297 7.646 1.651 RESID 10 (S): N 116.022 116.022 115.042 0.980 RESID 10 (S): HA 4.050 4.050 4.240 -0.190 RESID 10 (S): C 175.932 175.932 176.063 -0.131 RESID 10 (S): CA 60.451 60.451 60.541 -0.090 RESID 10 (S): CB 62.680 62.680 62.951 -0.271 RESID 10 (S): H 8.766 8.766 8.564 0.202 RESID 11 (G): N 116.079 116.079 109.271 6.808 RESID 11 (G): C 174.938 174.938 173.659 1.279 RESID 11 (G): CA 45.090 45.090 44.627 0.463 RESID 11 (G): H 9.067 9.067 8.552 0.515 RESID 12 (D): N 120.579 120.579 117.451 3.128 RESID 12 (D): HA 4.613 4.613 4.493 0.120 RESID 12 (D): C 176.265 176.265 175.862 0.403 RESID 12 (D): CA 56.030 56.030 55.265 0.765 RESID 12 (D): CB 41.845 41.845 41.224 0.621 RESID 12 (D): H 7.963 7.963 7.935 0.028 RESID 13 (T): N 106.911 106.911 112.661 -5.750 RESID 13 (T): HA 4.657 4.657 4.601 0.056 RESID 13 (T): C 174.774 174.774 174.368 0.406 RESID 13 (T): CA 58.612 58.612 60.013 -1.401 RESID 13 (T): CB 72.416 72.416 72.099 0.317 RESID 13 (T): H 6.809 6.809 7.311 -0.502 RESID 14 (L): N 122.612 122.612 125.259 -2.647 RESID 14 (L): HA 3.900 3.900 3.946 -0.046 RESID 14 (L): C 178.071 178.071 178.384 -0.313 RESID 14 (L): CA 58.460 58.460 59.353 -0.893 RESID 14 (L): CB 41.774 41.774 40.822 0.952 RESID 14 (L): H 9.478 9.478 8.894 0.584 RESID 15 (N): N 114.945 114.945 115.121 -0.176 RESID 15 (N): HA 4.143 4.143 4.414 -0.271 RESID 15 (N): C 177.943 177.943 177.473 0.470 RESID 15 (N): CA 56.545 56.545 56.067 0.478 RESID 15 (N): CB 38.146 38.146 37.130 1.016 RESID 15 (N): H 8.471 8.471 8.858 -0.387 RESID 16 (K): N 121.113 121.113 121.407 -0.294 RESID 16 (K): HA 4.033 4.033 4.091 -0.058 RESID 16 (K): C 179.167 179.167 178.888 0.279 RESID 16 (K): CA 59.702 59.702 59.014 0.688 RESID 16 (K): CB 33.492 33.492 32.605 0.888 RESID 16 (K): H 7.725 7.725 7.317 0.408 RESID 17 (I): N 121.712 121.712 115.830 5.882 RESID 17 (I): HA 3.510 3.510 3.769 -0.259 RESID 17 (I): C 177.445 177.445 177.180 0.265 RESID 17 (I): CA 65.182 65.182 63.805 1.377 RESID 17 (I): CB 38.638 38.638 37.544 1.094 RESID 17 (I): H 7.933 7.933 7.853 0.080 RESID 18 (A): N 121.562 121.562 122.736 -1.174 RESID 18 (A): HA 3.842 3.842 3.760 0.082 RESID 18 (A): C 179.665 179.665 178.850 0.815 RESID 18 (A): CA 55.480 55.480 55.045 0.435 RESID 18 (A): CB 18.033 18.033 18.177 -0.144 RESID 18 (A): H 8.401 8.401 8.116 0.285 RESID 19 (A): N 117.623 117.623 119.062 -1.439 RESID 19 (A): HA 4.166 4.166 4.020 0.146 RESID 19 (A): C 180.714 180.714 178.900 1.814 RESID 19 (A): CA 54.508 54.508 53.898 0.610 RESID 19 (A): CB 18.049 18.049 18.368 -0.319 RESID 19 (A): H 7.500 7.500 7.586 -0.086 RESID 20 (Q): N 118.679 118.679 118.758 -0.079 RESID 20 (Q): HA 3.856 3.856 4.011 -0.155 RESID 20 (Q): C 177.608 177.608 177.478 0.130 RESID 20 (Q): CA 58.470 58.470 58.146 0.324 RESID 20 (Q): CB 28.282 28.282 28.954 -0.672 RESID 20 (Q): H 7.941 7.941 7.421 0.520 RESID 21 (Y): N 113.907 113.907 113.155 0.752 RESID 21 (Y): HA 4.366 4.366 4.817 -0.451 RESID 21 (Y): C 175.496 175.496 175.730 -0.234 RESID 21 (Y): CA 60.036 60.036 55.578 4.458 RESID 21 (Y): CB 39.198 39.198 38.269 0.929 RESID 21 (Y): H 7.669 7.669 6.997 0.672 RESID 22 (G): N 111.326 111.326 109.574 1.752 RESID 22 (G): C 174.783 174.783 173.609 1.174 RESID 22 (G): CA 47.450 47.450 45.368 2.082 RESID 22 (G): H 7.949 7.949 7.703 0.246 RESID 23 (V): N 113.949 113.949 117.675 -3.726 RESID 23 (V): HA 4.807 4.807 4.578 0.229 RESID 23 (V): C 173.768 173.768 173.650 0.118 RESID 23 (V): CA 58.434 58.434 59.669 -1.236 RESID 23 (V): CB 34.961 34.961 34.983 -0.022 RESID 23 (V): H 8.040 8.040 8.075 -0.035 RESID 24 (S): N 115.672 115.672 117.718 -2.046 RESID 24 (S): HA 4.655 4.655 4.648 0.007 RESID 24 (S): C 176.015 176.015 175.629 0.386 RESID 24 (S): CA 56.111 56.111 57.959 -1.849 RESID 24 (S): CB 65.385 65.385 64.519 0.866 RESID 24 (S): H 8.269 8.269 8.473 -0.204 RESID 25 (V): N 122.227 122.227 124.763 -2.536 RESID 25 (V): HA 3.377 3.377 3.627 -0.250 RESID 25 (V): C 177.775 177.775 177.538 0.237 RESID 25 (V): CA 67.140 67.140 66.652 0.488 RESID 25 (V): CB 31.370 31.370 31.404 -0.034 RESID 25 (V): H 8.866 8.866 8.790 0.076 RESID 26 (A): N 120.890 120.890 121.959 -1.069 RESID 26 (A): HA 3.914 3.914 3.933 -0.019 RESID 26 (A): C 180.692 180.692 178.950 1.742 RESID 26 (A): CA 55.312 55.312 55.620 -0.308 RESID 26 (A): CB 17.825 17.825 18.170 -0.345 RESID 26 (A): H 8.218 8.218 8.414 -0.196 RESID 27 (N): N 118.099 118.099 116.247 1.852 RESID 27 (N): HA 3.703 3.703 4.112 -0.409 RESID 27 (N): C 175.308 175.308 176.666 -1.358 RESID 27 (N): CA 55.220 55.220 54.906 0.314 RESID 27 (N): CB 36.864 36.864 37.150 -0.286 RESID 27 (N): H 7.846 7.846 7.591 0.255 RESID 28 (L): N 116.512 116.512 118.494 -1.982 RESID 28 (L): HA 3.743 3.743 3.550 0.193 RESID 28 (L): C 181.142 181.142 178.787 2.355 RESID 28 (L): CA 58.257 58.257 57.179 1.078 RESID 28 (L): CB 42.085 42.085 41.176 0.909 RESID 28 (L): H 7.475 7.475 7.436 0.039 RESID 29 (R): N 117.344 117.344 119.489 -2.145 RESID 29 (R): HA 3.952 3.952 3.820 0.132 RESID 29 (R): C 178.818 178.818 178.678 0.140 RESID 29 (R): CA 60.783 60.783 60.170 0.613 RESID 29 (R): CB 30.060 30.060 29.890 0.171 RESID 29 (R): H 8.571 8.571 8.268 0.303 RESID 30 (S): N 114.887 114.887 114.734 0.153 RESID 30 (S): HA 4.255 4.255 4.294 -0.039 RESID 30 (S): C 178.552 178.552 176.122 2.430 RESID 30 (S): CA 61.314 61.314 61.075 0.239 RESID 30 (S): CB 62.982 62.982 63.025 -0.043 RESID 30 (S): H 7.995 7.995 7.438 0.557 RESID 31 (W): N 119.302 119.302 119.047 0.255 RESID 31 (W): HA 4.785 4.785 4.729 0.056 RESID 31 (W): C 177.570 177.570 176.549 1.021 RESID 31 (W): CA 57.005 57.005 56.242 0.763 RESID 31 (W): CB 29.928 29.928 28.484 1.444 RESID 31 (W): H 9.055 9.055 7.283 1.772 RESID 32 (N): N 109.665 109.665 117.762 -8.097 RESID 32 (N): HA 5.104 5.104 4.897 0.207 RESID 32 (N): C 174.034 174.034 175.697 -1.663 RESID 32 (N): CA 53.550 53.550 54.498 -0.948 RESID 32 (N): CB 42.065 42.065 40.214 1.851 RESID 32 (N): H 7.232 7.232 7.525 -0.293 RESID 33 (G): N 111.582 111.582 109.070 2.512 RESID 33 (G): C 174.930 174.930 174.433 0.497 RESID 33 (G): CA 47.611 47.611 45.992 1.619 RESID 33 (G): H 7.864 7.864 7.443 0.421 RESID 34 (I): N 118.759 118.759 120.219 -1.460 RESID 34 (I): HA 4.216 4.216 4.013 0.203 RESID 34 (I): C 175.882 175.882 175.659 0.223 RESID 34 (I): CA 60.719 60.719 61.658 -0.939 RESID 34 (I): CB 40.553 40.553 38.049 2.504 RESID 34 (I): H 7.918 7.918 7.701 0.217 RESID 35 (S): N 122.217 122.217 122.808 -0.591 RESID 35 (S): HA 4.583 4.583 4.546 0.037 RESID 35 (S): C 174.848 174.848 174.090 0.758 RESID 35 (S): CA 57.461 57.461 57.753 -0.292 RESID 35 (S): CB 63.929 63.929 63.488 0.441 RESID 35 (S): H 8.801 8.801 8.675 0.126 RESID 36 (G): N 114.644 114.644 115.136 -0.492 RESID 36 (G): C 173.365 173.365 172.952 0.413 RESID 36 (G): CA 46.088 46.088 44.487 1.601 RESID 36 (G): H 8.614 8.614 8.278 0.336 RESID 37 (D): N 122.530 122.530 121.335 1.195 RESID 37 (D): HA 4.910 4.910 4.846 0.064 RESID 37 (D): C 175.986 175.986 175.419 0.567 RESID 37 (D): CA 53.560 53.560 53.881 -0.321 RESID 37 (D): CB 41.958 41.958 40.830 1.128 RESID 37 (D): H 8.537 8.537 8.423 0.114 RESID 38 (L): N 121.818 121.818 119.555 2.263 RESID 38 (L): HA 4.329 4.329 4.813 -0.484 RESID 38 (L): C 175.373 175.373 176.028 -0.655 RESID 38 (L): CA 56.291 56.291 54.644 1.647 RESID 38 (L): CB 41.868 41.868 42.563 -0.695 RESID 38 (L): H 7.602 7.602 7.545 0.057 RESID 39 (I): N 118.291 118.291 125.653 -7.362 RESID 39 (I): HA 4.898 4.898 4.203 0.695 RESID 39 (I): C 174.861 174.861 174.536 0.325 RESID 39 (I): CA 59.354 59.354 61.145 -1.791 RESID 39 (I): CB 42.014 42.014 40.581 1.433 RESID 39 (I): H 7.708 7.708 8.034 -0.326 RESID 40 (F): N 118.274 118.274 123.476 -5.202 RESID 40 (F): HA 5.051 5.051 4.991 0.060 RESID 40 (F): C 174.537 174.537 173.594 0.943 RESID 40 (F): CA 55.438 55.438 54.916 0.522 RESID 40 (F): CB 41.980 41.980 40.367 1.613 RESID 40 (F): H 8.195 8.195 7.556 0.639 RESID 41 (V): N 121.812 121.812 121.861 -0.049 RESID 41 (V): HA 3.220 3.220 3.995 -0.775 RESID 41 (V): C 177.510 177.510 177.303 0.207 RESID 41 (V): CA 65.647 65.647 64.162 1.485 RESID 41 (V): CB 31.030 31.030 31.354 -0.324 RESID 41 (V): H 8.680 8.680 8.606 0.074 RESID 42 (G): N 116.069 116.069 115.144 0.925 RESID 42 (G): C 173.772 173.772 173.593 0.179 RESID 42 (G): CA 44.662 44.662 44.617 0.045 RESID 42 (G): H 8.815 8.815 8.723 0.092 RESID 43 (Q): N 124.343 124.343 122.712 1.631 RESID 43 (Q): HA 3.859 3.859 4.149 -0.290 RESID 43 (Q): C 174.324 174.324 175.340 -1.016 RESID 43 (Q): CA 56.855 56.855 55.554 1.301 RESID 43 (Q): CB 29.033 29.033 28.979 0.054 RESID 43 (Q): H 8.038 8.038 7.613 0.425 RESID 44 (K): N 126.564 126.564 127.616 -1.052 RESID 44 (K): HA 4.853 4.853 4.321 0.532 RESID 44 (K): C 176.019 176.019 175.862 0.157 RESID 44 (K): CA 55.541 55.541 56.170 -0.629 RESID 44 (K): CB 33.008 33.008 31.981 1.027 RESID 44 (K): H 8.633 8.633 8.568 0.065 RESID 45 (L): N 126.114 126.114 123.844 2.270 RESID 45 (L): HA 4.719 4.719 5.074 -0.355 RESID 45 (L): C 176.670 176.670 176.497 0.173 RESID 45 (L): CA 53.094 53.094 53.333 -0.239 RESID 45 (L): CB 45.102 45.102 43.736 1.367 RESID 45 (L): H 9.458 9.458 8.643 0.815 RESID 46 (I): N 123.782 123.782 124.217 -0.435 RESID 46 (I): HA 3.858 3.858 4.282 -0.424 RESID 46 (I): C 176.810 176.810 175.642 1.168 RESID 46 (I): CA 62.646 62.646 62.483 0.163 RESID 46 (I): CB 39.156 39.156 37.635 1.521 RESID 46 (I): H 10.038 10.038 9.164 0.874 RESID 47 (V): N 117.819 117.819 126.129 -8.310 RESID 47 (V): HA 4.507 4.507 4.484 0.023 RESID 47 (V): C 173.753 173.753 173.003 0.750 RESID 47 (V): CA 60.631 60.631 60.341 0.290 RESID 47 (V): CB 32.918 32.918 34.099 -1.181 RESID 47 (V): H 8.268 8.268 8.803 -0.535 RESID 48 (K): N 118.041 118.041 125.907 -7.866 RESID 48 (K): HA 4.028 4.028 4.355 -0.327 RESID 48 (K): C 174.214 174.214 174.648 -0.434 RESID 48 (K): CA 57.313 57.313 54.412 2.901 RESID 48 (K): CB 35.472 35.472 33.686 1.786 RESID 48 (K): H 6.778 6.778 7.639 -0.861 RESID 49 (K): N 124.877 124.877 126.003 -1.126 RESID 49 (K): HA 4.183 4.183 4.337 -0.154 RESID 49 (K): C 176.704 176.704 176.454 0.250 RESID 49 (K): CA 54.753 54.753 56.976 -2.223 RESID 49 (K): CB 33.181 33.181 31.859 1.322 RESID 49 (K): H 7.204 7.204 8.557 -1.353 RESID 50 (G): N 112.262 112.262 114.825 -2.563 RESID 50 (G): C 173.665 173.665 172.921 0.744 RESID 50 (G): CA 45.138 45.138 44.962 0.176 RESID 50 (G): H 8.363 8.363 8.410 -0.047 N HA C CA CB H RESID 3 (N): -1.851 0.027 0.822 -0.855 -1.430 0.453 RESID 4 (T): -1.978 -0.117 -0.092 1.722 -1.214 0.361 RESID 5 (Y): 5.324 0.335 1.149 1.945 0.926 1.020 RESID 6 (Y): -1.381 -0.271 -1.098 1.618 3.257 -0.026 RESID 7 (T): 3.270 0.411 -2.159 -0.506 0.545 -0.972 RESID 8 (V): -1.285 0.008 0.949 0.453 0.787 -0.009 RESID 9 (K): 1.743 0.263 -0.703 0.121 2.154 1.651 RESID 10 (S): 0.980 -0.190 -0.131 -0.090 -0.271 0.202 RESID 11 (G): 6.808 ----- 1.279 0.463 ----- 0.515 RESID 12 (D): 3.128 0.120 0.403 0.765 0.621 0.028 RESID 13 (T): -5.750 0.056 0.406 -1.401 0.317 -0.502 RESID 14 (L): -2.647 -0.046 -0.313 -0.893 0.952 0.584 RESID 15 (N): -0.176 -0.271 0.470 0.478 1.016 -0.387 RESID 16 (K): -0.294 -0.058 0.279 0.688 0.888 0.408 RESID 17 (I): 5.882 -0.259 0.265 1.377 1.094 0.080 RESID 18 (A): -1.174 0.082 0.815 0.435 -0.144 0.285 RESID 19 (A): -1.439 0.146 1.814 0.610 -0.319 -0.086 RESID 20 (Q): -0.079 -0.155 0.130 0.324 -0.672 0.520 RESID 21 (Y): 0.752 -0.451 -0.234 4.458 0.929 0.672 RESID 22 (G): 1.752 ----- 1.174 2.082 ----- 0.246 RESID 23 (V): -3.726 0.229 0.118 -1.236 -0.022 -0.035 RESID 24 (S): -2.046 0.007 0.386 -1.849 0.866 -0.204 RESID 25 (V): -2.536 -0.250 0.237 0.488 -0.034 0.076 RESID 26 (A): -1.069 -0.019 1.742 -0.308 -0.345 -0.196 RESID 27 (N): 1.852 -0.409 -1.358 0.314 -0.286 0.255 RESID 28 (L): -1.982 0.193 2.355 1.078 0.909 0.039 RESID 29 (R): -2.145 0.132 0.140 0.613 0.171 0.303 RESID 30 (S): 0.153 -0.039 2.430 0.239 -0.043 0.557 RESID 31 (W): 0.255 0.056 1.021 0.763 1.444 1.772 RESID 32 (N): -8.097 0.207 -1.663 -0.948 1.851 -0.293 RESID 33 (G): 2.512 ----- 0.497 1.619 ----- 0.421 RESID 34 (I): -1.460 0.203 0.223 -0.939 2.504 0.217 RESID 35 (S): -0.591 0.037 0.758 -0.292 0.441 0.126 RESID 36 (G): -0.492 ----- 0.413 1.601 ----- 0.336 RESID 37 (D): 1.195 0.064 0.567 -0.321 1.128 0.114 RESID 38 (L): 2.263 -0.484 -0.655 1.647 -0.695 0.057 RESID 39 (I): -7.362 0.695 0.325 -1.791 1.433 -0.326 RESID 40 (F): -5.202 0.060 0.943 0.522 1.613 0.639 RESID 41 (V): -0.049 -0.775 0.207 1.485 -0.324 0.074 RESID 42 (G): 0.925 ----- 0.179 0.045 ----- 0.092 RESID 43 (Q): 1.631 -0.290 -1.016 1.301 0.054 0.425 RESID 44 (K): -1.052 0.532 0.157 -0.629 1.027 0.065 RESID 45 (L): 2.270 -0.355 0.173 -0.239 1.367 0.815 RESID 46 (I): -0.435 -0.424 1.168 0.163 1.521 0.874 RESID 47 (V): -8.310 0.023 0.750 0.290 -1.181 -0.535 RESID 48 (K): -7.866 -0.327 -0.434 2.901 1.786 -0.861 RESID 49 (K): -1.126 -0.154 0.250 -2.223 1.322 -1.353 RESID 50 (G): -2.563 ----- 0.744 0.176 ----- -0.047 DATA CS_STAT_INFO N RMS: 3.382 ppm Count: 49 Average Difference: 0.773 +/- 3.326 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 55 Average Difference: -0.019 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.971 ppm Count: 49 Average Difference: -0.353 +/- 0.914 ppm DATA CS_STAT_INFO CA RMS: 1.281 ppm Count: 49 Average Difference: -0.367 +/- 1.240 ppm DATA CS_STAT_INFO CB RMS: 1.184 ppm Count: 43 Average Difference: -0.636 +/- 1.011 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 49 Average Difference: -0.169 +/- 0.558 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.079 113.079 114.679 -1.600 RESID 2 (T): HA 4.349 4.349 4.094 0.255 RESID 2 (T): C 174.385 174.385 174.392 -0.007 RESID 2 (T): CA 61.412 61.412 63.446 -2.034 RESID 2 (T): CB 70.028 70.028 69.101 0.927 RESID 2 (T): H 8.033 8.033 8.087 -0.054 RESID 3 (N): N 121.005 121.005 118.356 2.649 RESID 3 (N): HA 4.797 4.797 4.617 0.180 RESID 3 (N): C 174.634 174.634 174.142 0.492 RESID 3 (N): CA 52.504 52.504 52.286 0.218 RESID 3 (N): CB 39.620 39.620 39.137 0.483 RESID 3 (N): H 8.403 8.403 7.814 0.589 RESID 4 (T): N 117.293 117.293 116.498 0.795 RESID 4 (T): HA 4.349 4.349 4.342 0.007 RESID 4 (T): C 172.910 172.910 172.957 -0.047 RESID 4 (T): CA 62.524 62.524 61.313 1.211 RESID 4 (T): CB 69.624 69.624 71.527 -1.903 RESID 4 (T): H 8.264 8.264 7.772 0.492 RESID 5 (Y): N 125.362 125.362 120.195 5.167 RESID 5 (Y): HA 5.537 5.537 5.201 0.336 RESID 5 (Y): C 174.901 174.901 173.831 1.070 RESID 5 (Y): CA 56.841 56.841 55.342 1.499 RESID 5 (Y): CB 41.944 41.944 41.563 0.381 RESID 5 (Y): H 8.887 8.887 7.703 1.184 RESID 6 (Y): N 123.590 123.590 121.518 2.072 RESID 6 (Y): HA 4.588 4.588 4.985 -0.397 RESID 6 (Y): C 173.568 173.568 173.776 -0.208 RESID 6 (Y): CA 57.479 57.479 57.046 0.433 RESID 6 (Y): CB 44.163 44.163 42.639 1.524 RESID 6 (Y): H 9.338 9.338 8.891 0.447 RESID 7 (T): N 124.727 124.727 118.957 5.770 RESID 7 (T): HA 4.701 4.701 4.756 -0.055 RESID 7 (T): C 172.279 172.279 174.526 -2.247 RESID 7 (T): CA 61.635 61.635 60.182 1.453 RESID 7 (T): CB 68.780 68.780 69.200 -0.420 RESID 7 (T): H 7.482 7.482 8.165 -0.683 RESID 8 (V): N 126.420 126.420 127.766 -1.346 RESID 8 (V): HA 3.740 3.740 3.591 0.149 RESID 8 (V): C 176.689 176.689 175.223 1.466 RESID 8 (V): CA 64.690 64.690 64.460 0.230 RESID 8 (V): CB 31.937 31.937 31.358 0.579 RESID 8 (V): H 8.660 8.660 8.758 -0.098 RESID 9 (K): N 130.614 130.614 129.155 1.459 RESID 9 (K): HA 4.670 4.670 4.421 0.249 RESID 9 (K): C 176.438 176.438 177.054 -0.616 RESID 9 (K): CA 54.415 54.415 55.088 -0.673 RESID 9 (K): CB 35.596 35.596 33.296 2.300 RESID 9 (K): H 9.297 9.297 8.243 1.054 RESID 10 (S): N 116.022 116.022 113.979 2.043 RESID 10 (S): HA 4.050 4.050 4.205 -0.155 RESID 10 (S): C 175.932 175.932 176.140 -0.208 RESID 10 (S): CA 60.451 60.451 60.998 -0.547 RESID 10 (S): CB 62.680 62.680 63.081 -0.401 RESID 10 (S): H 8.766 8.766 8.597 0.169 RESID 11 (G): N 116.079 116.079 108.047 8.032 RESID 11 (G): C 174.938 174.938 173.583 1.355 RESID 11 (G): CA 45.090 45.090 44.321 0.769 RESID 11 (G): H 9.067 9.067 8.553 0.514 RESID 12 (D): N 120.579 120.579 117.884 2.695 RESID 12 (D): HA 4.613 4.613 4.398 0.215 RESID 12 (D): C 176.265 176.265 176.139 0.126 RESID 12 (D): CA 56.030 56.030 55.041 0.989 RESID 12 (D): CB 41.845 41.845 40.462 1.383 RESID 12 (D): H 7.963 7.963 8.168 -0.205 RESID 13 (T): N 106.911 106.911 113.327 -6.416 RESID 13 (T): HA 4.657 4.657 4.612 0.045 RESID 13 (T): C 174.774 174.774 174.628 0.146 RESID 13 (T): CA 58.612 58.612 59.564 -0.952 RESID 13 (T): CB 72.416 72.416 72.858 -0.442 RESID 13 (T): H 6.809 6.809 7.070 -0.261 RESID 14 (L): N 122.612 122.612 125.909 -3.297 RESID 14 (L): HA 3.900 3.900 3.997 -0.097 RESID 14 (L): C 178.071 178.071 177.572 0.499 RESID 14 (L): CA 58.460 58.460 59.120 -0.659 RESID 14 (L): CB 41.774 41.774 41.371 0.403 RESID 14 (L): H 9.478 9.478 8.744 0.734 RESID 15 (N): N 114.945 114.945 114.354 0.591 RESID 15 (N): HA 4.143 4.143 4.443 -0.300 RESID 15 (N): C 177.943 177.943 177.519 0.424 RESID 15 (N): CA 56.545 56.545 56.068 0.477 RESID 15 (N): CB 38.146 38.146 37.058 1.088 RESID 15 (N): H 8.471 8.471 8.901 -0.430 RESID 16 (K): N 121.113 121.113 120.732 0.381 RESID 16 (K): HA 4.033 4.033 4.065 -0.032 RESID 16 (K): C 179.167 179.167 178.823 0.344 RESID 16 (K): CA 59.702 59.702 59.414 0.288 RESID 16 (K): CB 33.492 33.492 32.579 0.913 RESID 16 (K): H 7.725 7.725 7.439 0.286 RESID 17 (I): N 121.712 121.712 116.065 5.647 RESID 17 (I): HA 3.510 3.510 3.645 -0.135 RESID 17 (I): C 177.445 177.445 177.066 0.379 RESID 17 (I): CA 65.182 65.182 64.149 1.033 RESID 17 (I): CB 38.638 38.638 37.420 1.218 RESID 17 (I): H 7.933 7.933 7.978 -0.045 RESID 18 (A): N 121.562 121.562 122.745 -1.183 RESID 18 (A): HA 3.842 3.842 3.917 -0.075 RESID 18 (A): C 179.665 179.665 178.941 0.724 RESID 18 (A): CA 55.480 55.480 55.169 0.311 RESID 18 (A): CB 18.033 18.033 18.245 -0.212 RESID 18 (A): H 8.401 8.401 8.288 0.113 RESID 19 (A): N 117.623 117.623 118.675 -1.052 RESID 19 (A): HA 4.166 4.166 4.092 0.074 RESID 19 (A): C 180.714 180.714 179.220 1.494 RESID 19 (A): CA 54.508 54.508 53.843 0.665 RESID 19 (A): CB 18.049 18.049 18.434 -0.385 RESID 19 (A): H 7.500 7.500 7.608 -0.108 RESID 20 (Q): N 118.679 118.679 118.686 -0.007 RESID 20 (Q): HA 3.856 3.856 4.055 -0.199 RESID 20 (Q): C 177.608 177.608 177.713 -0.105 RESID 20 (Q): CA 58.470 58.470 58.034 0.436 RESID 20 (Q): CB 28.282 28.282 28.864 -0.583 RESID 20 (Q): H 7.941 7.941 7.542 0.399 RESID 21 (Y): N 113.907 113.907 112.604 1.303 RESID 21 (Y): HA 4.366 4.366 4.889 -0.523 RESID 21 (Y): C 175.496 175.496 175.558 -0.062 RESID 21 (Y): CA 60.036 60.036 55.555 4.481 RESID 21 (Y): CB 39.198 39.198 37.986 1.212 RESID 21 (Y): H 7.669 7.669 7.215 0.454 RESID 22 (G): N 111.326 111.326 108.767 2.559 RESID 22 (G): C 174.783 174.783 173.709 1.074 RESID 22 (G): CA 47.450 47.450 45.390 2.060 RESID 22 (G): H 7.949 7.949 7.807 0.142 RESID 23 (V): N 113.949 113.949 118.998 -5.049 RESID 23 (V): HA 4.807 4.807 4.623 0.184 RESID 23 (V): C 173.768 173.768 174.317 -0.549 RESID 23 (V): CA 58.434 58.434 59.249 -0.816 RESID 23 (V): CB 34.961 34.961 35.761 -0.800 RESID 23 (V): H 8.040 8.040 8.236 -0.196 RESID 24 (S): N 115.672 115.672 118.558 -2.886 RESID 24 (S): HA 4.655 4.655 4.562 0.093 RESID 24 (S): C 176.015 176.015 175.980 0.035 RESID 24 (S): CA 56.111 56.111 57.379 -1.268 RESID 24 (S): CB 65.385 65.385 64.159 1.226 RESID 24 (S): H 8.269 8.269 8.221 0.048 RESID 25 (V): N 122.227 122.227 126.326 -4.099 RESID 25 (V): HA 3.377 3.377 3.699 -0.322 RESID 25 (V): C 177.775 177.775 177.108 0.667 RESID 25 (V): CA 67.140 67.140 66.262 0.878 RESID 25 (V): CB 31.370 31.370 31.706 -0.336 RESID 25 (V): H 8.866 8.866 8.810 0.056 RESID 26 (A): N 120.890 120.890 121.979 -1.089 RESID 26 (A): HA 3.914 3.914 3.884 0.030 RESID 26 (A): C 180.692 180.692 178.875 1.817 RESID 26 (A): CA 55.312 55.312 55.365 -0.053 RESID 26 (A): CB 17.825 17.825 18.323 -0.498 RESID 26 (A): H 8.218 8.218 7.841 0.377 RESID 27 (N): N 118.099 118.099 116.044 2.055 RESID 27 (N): HA 3.703 3.703 4.014 -0.311 RESID 27 (N): C 175.308 175.308 176.765 -1.457 RESID 27 (N): CA 55.220 55.220 54.768 0.452 RESID 27 (N): CB 36.864 36.864 36.996 -0.132 RESID 27 (N): H 7.846 7.846 7.775 0.071 RESID 28 (L): N 116.512 116.512 119.635 -3.123 RESID 28 (L): HA 3.743 3.743 4.014 -0.271 RESID 28 (L): C 181.142 181.142 178.541 2.601 RESID 28 (L): CA 58.257 58.257 57.650 0.607 RESID 28 (L): CB 42.085 42.085 41.774 0.311 RESID 28 (L): H 7.475 7.475 7.516 -0.041 RESID 29 (R): N 117.344 117.344 118.572 -1.228 RESID 29 (R): HA 3.952 3.952 3.934 0.018 RESID 29 (R): C 178.818 178.818 178.581 0.237 RESID 29 (R): CA 60.783 60.783 59.367 1.416 RESID 29 (R): CB 30.060 30.060 29.754 0.306 RESID 29 (R): H 8.571 8.571 7.688 0.883 RESID 30 (S): N 114.887 114.887 115.191 -0.304 RESID 30 (S): HA 4.255 4.255 4.157 0.098 RESID 30 (S): C 178.552 178.552 175.590 2.962 RESID 30 (S): CA 61.314 61.314 60.819 0.494 RESID 30 (S): CB 62.982 62.982 62.999 -0.018 RESID 30 (S): H 7.995 7.995 7.473 0.522 RESID 31 (W): N 119.302 119.302 117.944 1.358 RESID 31 (W): HA 4.785 4.785 4.820 -0.035 RESID 31 (W): C 177.570 177.570 176.647 0.923 RESID 31 (W): CA 57.005 57.005 55.647 1.359 RESID 31 (W): CB 29.928 29.928 28.948 0.980 RESID 31 (W): H 9.055 9.055 7.007 2.048 RESID 32 (N): N 109.665 109.665 117.424 -7.759 RESID 32 (N): HA 5.104 5.104 4.879 0.225 RESID 32 (N): C 174.034 174.034 176.552 -2.518 RESID 32 (N): CA 53.550 53.550 53.997 -0.447 RESID 32 (N): CB 42.065 42.065 40.118 1.947 RESID 32 (N): H 7.232 7.232 7.370 -0.138 RESID 33 (G): N 111.582 111.582 110.160 1.422 RESID 33 (G): C 174.930 174.930 174.158 0.772 RESID 33 (G): CA 47.611 47.611 46.000 1.611 RESID 33 (G): H 7.864 7.864 8.345 -0.481 RESID 34 (I): N 118.759 118.759 120.657 -1.898 RESID 34 (I): HA 4.216 4.216 4.275 -0.059 RESID 34 (I): C 175.882 175.882 175.442 0.440 RESID 34 (I): CA 60.719 60.719 58.949 1.770 RESID 34 (I): CB 40.553 40.553 39.399 1.154 RESID 34 (I): H 7.918 7.918 7.439 0.479 RESID 35 (S): N 122.217 122.217 122.024 0.193 RESID 35 (S): HA 4.583 4.583 4.523 0.060 RESID 35 (S): C 174.848 174.848 175.303 -0.455 RESID 35 (S): CA 57.461 57.461 58.051 -0.590 RESID 35 (S): CB 63.929 63.929 63.535 0.395 RESID 35 (S): H 8.801 8.801 8.860 -0.059 RESID 36 (G): N 114.644 114.644 113.269 1.375 RESID 36 (G): C 173.365 173.365 175.204 -1.839 RESID 36 (G): CA 46.088 46.088 46.511 -0.423 RESID 36 (G): H 8.614 8.614 9.106 -0.492 RESID 37 (D): N 122.530 122.530 121.232 1.298 RESID 37 (D): HA 4.910 4.910 4.488 0.422 RESID 37 (D): C 175.986 175.986 177.164 -1.178 RESID 37 (D): CA 53.560 53.560 56.042 -2.482 RESID 37 (D): CB 41.958 41.958 40.791 1.167 RESID 37 (D): H 8.537 8.537 8.496 0.041 RESID 38 (L): N 121.818 121.818 115.787 6.031 RESID 38 (L): HA 4.329 4.329 4.702 -0.373 RESID 38 (L): C 175.373 175.373 176.077 -0.704 RESID 38 (L): CA 56.291 56.291 54.600 1.691 RESID 38 (L): CB 41.868 41.868 41.486 0.383 RESID 38 (L): H 7.602 7.602 7.567 0.035 RESID 39 (I): N 118.291 118.291 122.204 -3.913 RESID 39 (I): HA 4.898 4.898 4.002 0.896 RESID 39 (I): C 174.861 174.861 174.889 -0.028 RESID 39 (I): CA 59.354 59.354 61.480 -2.126 RESID 39 (I): CB 42.014 42.014 39.169 2.845 RESID 39 (I): H 7.708 7.708 7.339 0.369 RESID 40 (F): N 118.274 118.274 122.392 -4.118 RESID 40 (F): HA 5.051 5.051 4.898 0.153 RESID 40 (F): C 174.537 174.537 173.422 1.115 RESID 40 (F): CA 55.438 55.438 54.966 0.472 RESID 40 (F): CB 41.980 41.980 40.072 1.908 RESID 40 (F): H 8.195 8.195 7.552 0.643 RESID 41 (V): N 121.812 121.812 121.358 0.454 RESID 41 (V): HA 3.220 3.220 4.063 -0.843 RESID 41 (V): C 177.510 177.510 177.371 0.139 RESID 41 (V): CA 65.647 65.647 64.204 1.443 RESID 41 (V): CB 31.030 31.030 31.342 -0.312 RESID 41 (V): H 8.680 8.680 8.568 0.112 RESID 42 (G): N 116.069 116.069 115.781 0.288 RESID 42 (G): C 173.772 173.772 174.000 -0.228 RESID 42 (G): CA 44.662 44.662 44.579 0.083 RESID 42 (G): H 8.815 8.815 8.897 -0.082 RESID 43 (Q): N 124.343 124.343 121.070 3.273 RESID 43 (Q): HA 3.859 3.859 3.822 0.037 RESID 43 (Q): C 174.324 174.324 174.925 -0.601 RESID 43 (Q): CA 56.855 56.855 55.877 0.978 RESID 43 (Q): CB 29.033 29.033 29.026 0.008 RESID 43 (Q): H 8.038 8.038 7.411 0.627 RESID 44 (K): N 126.564 126.564 128.554 -1.990 RESID 44 (K): HA 4.853 4.853 4.604 0.249 RESID 44 (K): C 176.019 176.019 175.629 0.390 RESID 44 (K): CA 55.541 55.541 55.417 0.124 RESID 44 (K): CB 33.008 33.008 32.356 0.652 RESID 44 (K): H 8.633 8.633 8.403 0.230 RESID 45 (L): N 126.114 126.114 125.408 0.706 RESID 45 (L): HA 4.719 4.719 5.085 -0.366 RESID 45 (L): C 176.670 176.670 175.258 1.412 RESID 45 (L): CA 53.094 53.094 52.113 0.981 RESID 45 (L): CB 45.102 45.102 44.547 0.555 RESID 45 (L): H 9.458 9.458 8.570 0.888 RESID 46 (I): N 123.782 123.782 122.772 1.010 RESID 46 (I): HA 3.858 3.858 4.419 -0.561 RESID 46 (I): C 176.810 176.810 175.500 1.310 RESID 46 (I): CA 62.646 62.646 60.498 2.148 RESID 46 (I): CB 39.156 39.156 36.416 2.740 RESID 46 (I): H 10.038 10.038 9.495 0.543 RESID 47 (V): N 117.819 117.819 127.928 -10.109 RESID 47 (V): HA 4.507 4.507 4.616 -0.109 RESID 47 (V): C 173.753 173.753 173.296 0.457 RESID 47 (V): CA 60.631 60.631 60.369 0.262 RESID 47 (V): CB 32.918 32.918 35.521 -2.603 RESID 47 (V): H 8.268 8.268 8.993 -0.725 RESID 48 (K): N 118.041 118.041 128.184 -10.143 RESID 48 (K): HA 4.028 4.028 4.380 -0.352 RESID 48 (K): C 174.214 174.214 175.340 -1.126 RESID 48 (K): CA 57.313 57.313 54.963 2.350 RESID 48 (K): CB 35.472 35.472 34.412 1.060 RESID 48 (K): H 6.778 6.778 8.387 -1.609 RESID 49 (K): N 124.877 124.877 125.221 -0.344 RESID 49 (K): HA 4.183 4.183 4.325 -0.142 RESID 49 (K): C 176.704 176.704 176.813 -0.109 RESID 49 (K): CA 54.753 54.753 57.060 -2.307 RESID 49 (K): CB 33.181 33.181 31.877 1.304 RESID 49 (K): H 7.204 7.204 8.654 -1.450 RESID 50 (G): N 112.262 112.262 113.000 -0.738 RESID 50 (G): C 173.665 173.665 173.656 0.009 RESID 50 (G): CA 45.138 45.138 45.231 -0.093 RESID 50 (G): H 8.363 8.363 8.681 -0.318 N HA C CA CB H RESID 3 (N): 2.649 0.180 0.492 0.218 0.483 0.589 RESID 4 (T): 0.795 0.007 -0.047 1.211 -1.903 0.492 RESID 5 (Y): 5.167 0.336 1.070 1.499 0.381 1.184 RESID 6 (Y): 2.072 -0.397 -0.208 0.433 1.524 0.447 RESID 7 (T): 5.770 -0.055 -2.247 1.453 -0.420 -0.683 RESID 8 (V): -1.346 0.149 1.466 0.230 0.579 -0.098 RESID 9 (K): 1.459 0.249 -0.616 -0.673 2.300 1.054 RESID 10 (S): 2.043 -0.155 -0.208 -0.547 -0.401 0.169 RESID 11 (G): 8.032 ----- 1.355 0.769 ----- 0.514 RESID 12 (D): 2.695 0.215 0.126 0.989 1.383 -0.205 RESID 13 (T): -6.416 0.045 0.146 -0.952 -0.442 -0.261 RESID 14 (L): -3.297 -0.097 0.499 -0.659 0.403 0.734 RESID 15 (N): 0.591 -0.300 0.424 0.477 1.088 -0.430 RESID 16 (K): 0.381 -0.032 0.344 0.288 0.913 0.286 RESID 17 (I): 5.647 -0.135 0.379 1.033 1.218 -0.045 RESID 18 (A): -1.183 -0.075 0.724 0.311 -0.212 0.113 RESID 19 (A): -1.052 0.074 1.494 0.665 -0.385 -0.108 RESID 20 (Q): -0.007 -0.199 -0.105 0.436 -0.583 0.399 RESID 21 (Y): 1.303 -0.523 -0.062 4.481 1.212 0.454 RESID 22 (G): 2.559 ----- 1.074 2.060 ----- 0.142 RESID 23 (V): -5.049 0.184 -0.549 -0.816 -0.800 -0.196 RESID 24 (S): -2.886 0.093 0.035 -1.268 1.226 0.048 RESID 25 (V): -4.099 -0.322 0.667 0.878 -0.336 0.056 RESID 26 (A): -1.089 0.030 1.817 -0.053 -0.498 0.377 RESID 27 (N): 2.055 -0.311 -1.457 0.452 -0.132 0.071 RESID 28 (L): -3.123 -0.271 2.601 0.607 0.311 -0.041 RESID 29 (R): -1.228 0.018 0.237 1.416 0.306 0.883 RESID 30 (S): -0.304 0.098 2.962 0.494 -0.018 0.522 RESID 31 (W): 1.358 -0.035 0.923 1.359 0.980 2.048 RESID 32 (N): -7.759 0.225 -2.518 -0.447 1.947 -0.138 RESID 33 (G): 1.422 ----- 0.772 1.611 ----- -0.481 RESID 34 (I): -1.898 -0.059 0.440 1.770 1.154 0.479 RESID 35 (S): 0.193 0.060 -0.455 -0.590 0.395 -0.059 RESID 36 (G): 1.375 ----- -1.839 -0.423 ----- -0.492 RESID 37 (D): 1.298 0.422 -1.178 -2.482 1.167 0.041 RESID 38 (L): 6.031 -0.373 -0.704 1.691 0.383 0.035 RESID 39 (I): -3.913 0.896 -0.028 -2.126 2.845 0.369 RESID 40 (F): -4.118 0.153 1.115 0.472 1.908 0.643 RESID 41 (V): 0.454 -0.843 0.139 1.443 -0.312 0.112 RESID 42 (G): 0.288 ----- -0.228 0.083 ----- -0.082 RESID 43 (Q): 3.273 0.037 -0.601 0.978 0.008 0.627 RESID 44 (K): -1.990 0.249 0.390 0.124 0.652 0.230 RESID 45 (L): 0.706 -0.366 1.412 0.981 0.555 0.888 RESID 46 (I): 1.010 -0.561 1.310 2.148 2.740 0.543 RESID 47 (V): -10.109 -0.109 0.457 0.262 -2.603 -0.725 RESID 48 (K): -10.143 -0.352 -1.126 2.350 1.060 -1.609 RESID 49 (K): -0.344 -0.142 -0.109 -2.307 1.304 -1.450 RESID 50 (G): -0.738 ----- 0.009 -0.093 ----- -0.318 DATA CS_STAT_INFO N RMS: 3.723 ppm Count: 49 Average Difference: 0.267 +/- 3.752 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 55 Average Difference: -0.004 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.086 ppm Count: 49 Average Difference: -0.216 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.339 ppm Count: 49 Average Difference: -0.412 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 43 Average Difference: -0.519 +/- 1.085 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 49 Average Difference: -0.144 +/- 0.612 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.079 113.079 119.393 -6.314 RESID 2 (T): HA 4.349 4.349 4.266 0.083 RESID 2 (T): C 174.385 174.385 173.216 1.169 RESID 2 (T): CA 61.412 61.412 62.268 -0.856 RESID 2 (T): CB 70.028 70.028 68.307 1.721 RESID 2 (T): H 8.033 8.033 8.365 -0.332 RESID 3 (N): N 121.005 121.005 122.681 -1.676 RESID 3 (N): HA 4.797 4.797 4.697 0.100 RESID 3 (N): C 174.634 174.634 174.052 0.582 RESID 3 (N): CA 52.504 52.504 52.735 -0.231 RESID 3 (N): CB 39.620 39.620 39.722 -0.102 RESID 3 (N): H 8.403 8.403 7.861 0.542 RESID 4 (T): N 117.293 117.293 120.699 -3.406 RESID 4 (T): HA 4.349 4.349 4.306 0.043 RESID 4 (T): C 172.910 172.910 173.341 -0.431 RESID 4 (T): CA 62.524 62.524 61.152 1.372 RESID 4 (T): CB 69.624 69.624 70.582 -0.958 RESID 4 (T): H 8.264 8.264 7.788 0.476 RESID 5 (Y): N 125.362 125.362 119.773 5.589 RESID 5 (Y): HA 5.537 5.537 5.232 0.305 RESID 5 (Y): C 174.901 174.901 173.672 1.229 RESID 5 (Y): CA 56.841 56.841 54.646 2.195 RESID 5 (Y): CB 41.944 41.944 41.102 0.842 RESID 5 (Y): H 8.887 8.887 7.727 1.160 RESID 6 (Y): N 123.590 123.590 123.329 0.261 RESID 6 (Y): HA 4.588 4.588 4.957 -0.369 RESID 6 (Y): C 173.568 173.568 174.611 -1.043 RESID 6 (Y): CA 57.479 57.479 55.991 1.488 RESID 6 (Y): CB 44.163 44.163 41.351 2.812 RESID 6 (Y): H 9.338 9.338 9.349 -0.011 RESID 7 (T): N 124.727 124.727 121.380 3.347 RESID 7 (T): HA 4.701 4.701 4.338 0.363 RESID 7 (T): C 172.279 172.279 174.096 -1.817 RESID 7 (T): CA 61.635 61.635 61.489 0.146 RESID 7 (T): CB 68.780 68.780 68.679 0.101 RESID 7 (T): H 7.482 7.482 8.435 -0.953 RESID 8 (V): N 126.420 126.420 126.978 -0.558 RESID 8 (V): HA 3.740 3.740 3.810 -0.070 RESID 8 (V): C 176.689 176.689 175.021 1.668 RESID 8 (V): CA 64.690 64.690 64.189 0.501 RESID 8 (V): CB 31.937 31.937 31.142 0.795 RESID 8 (V): H 8.660 8.660 8.735 -0.075 RESID 9 (K): N 130.614 130.614 128.420 2.194 RESID 9 (K): HA 4.670 4.670 4.580 0.090 RESID 9 (K): C 176.438 176.438 177.316 -0.878 RESID 9 (K): CA 54.415 54.415 54.103 0.312 RESID 9 (K): CB 35.596 35.596 34.474 1.122 RESID 9 (K): H 9.297 9.297 7.897 1.400 RESID 10 (S): N 116.022 116.022 114.293 1.729 RESID 10 (S): HA 4.050 4.050 4.183 -0.133 RESID 10 (S): C 175.932 175.932 176.266 -0.334 RESID 10 (S): CA 60.451 60.451 61.123 -0.672 RESID 10 (S): CB 62.680 62.680 63.093 -0.413 RESID 10 (S): H 8.766 8.766 8.563 0.203 RESID 11 (G): N 116.079 116.079 108.945 7.134 RESID 11 (G): C 174.938 174.938 173.306 1.632 RESID 11 (G): CA 45.090 45.090 44.367 0.723 RESID 11 (G): H 9.067 9.067 8.576 0.491 RESID 12 (D): N 120.579 120.579 118.434 2.145 RESID 12 (D): HA 4.613 4.613 4.454 0.159 RESID 12 (D): C 176.265 176.265 176.001 0.264 RESID 12 (D): CA 56.030 56.030 54.668 1.362 RESID 12 (D): CB 41.845 41.845 40.682 1.163 RESID 12 (D): H 7.963 7.963 8.020 -0.057 RESID 13 (T): N 106.911 106.911 113.552 -6.641 RESID 13 (T): HA 4.657 4.657 4.514 0.143 RESID 13 (T): C 174.774 174.774 175.346 -0.572 RESID 13 (T): CA 58.612 58.612 60.729 -2.117 RESID 13 (T): CB 72.416 72.416 71.882 0.534 RESID 13 (T): H 6.809 6.809 7.124 -0.315 RESID 14 (L): N 122.612 122.612 124.739 -2.127 RESID 14 (L): HA 3.900 3.900 3.946 -0.046 RESID 14 (L): C 178.071 178.071 178.184 -0.113 RESID 14 (L): CA 58.460 58.460 59.377 -0.917 RESID 14 (L): CB 41.774 41.774 40.957 0.817 RESID 14 (L): H 9.478 9.478 8.848 0.630 RESID 15 (N): N 114.945 114.945 115.426 -0.481 RESID 15 (N): HA 4.143 4.143 4.391 -0.248 RESID 15 (N): C 177.943 177.943 177.478 0.465 RESID 15 (N): CA 56.545 56.545 56.084 0.461 RESID 15 (N): CB 38.146 38.146 37.053 1.093 RESID 15 (N): H 8.471 8.471 8.830 -0.359 RESID 16 (K): N 121.113 121.113 120.581 0.532 RESID 16 (K): HA 4.033 4.033 4.140 -0.107 RESID 16 (K): C 179.167 179.167 178.959 0.208 RESID 16 (K): CA 59.702 59.702 58.281 1.421 RESID 16 (K): CB 33.492 33.492 32.375 1.117 RESID 16 (K): H 7.725 7.725 7.541 0.184 RESID 17 (I): N 121.712 121.712 115.460 6.252 RESID 17 (I): HA 3.510 3.510 3.643 -0.133 RESID 17 (I): C 177.445 177.445 177.116 0.329 RESID 17 (I): CA 65.182 65.182 64.234 0.948 RESID 17 (I): CB 38.638 38.638 37.212 1.426 RESID 17 (I): H 7.933 7.933 7.816 0.117 RESID 18 (A): N 121.562 121.562 122.515 -0.953 RESID 18 (A): HA 3.842 3.842 3.817 0.025 RESID 18 (A): C 179.665 179.665 178.885 0.780 RESID 18 (A): CA 55.480 55.480 55.028 0.452 RESID 18 (A): CB 18.033 18.033 18.257 -0.224 RESID 18 (A): H 8.401 8.401 8.134 0.267 RESID 19 (A): N 117.623 117.623 119.634 -2.011 RESID 19 (A): HA 4.166 4.166 4.071 0.095 RESID 19 (A): C 180.714 180.714 179.037 1.677 RESID 19 (A): CA 54.508 54.508 53.845 0.663 RESID 19 (A): CB 18.049 18.049 18.402 -0.353 RESID 19 (A): H 7.500 7.500 7.597 -0.097 RESID 20 (Q): N 118.679 118.679 118.762 -0.083 RESID 20 (Q): HA 3.856 3.856 3.989 -0.133 RESID 20 (Q): C 177.608 177.608 177.429 0.179 RESID 20 (Q): CA 58.470 58.470 58.195 0.275 RESID 20 (Q): CB 28.282 28.282 28.861 -0.579 RESID 20 (Q): H 7.941 7.941 7.418 0.523 RESID 21 (Y): N 113.907 113.907 113.015 0.892 RESID 21 (Y): HA 4.366 4.366 4.845 -0.479 RESID 21 (Y): C 175.496 175.496 175.072 0.424 RESID 21 (Y): CA 60.036 60.036 54.788 5.248 RESID 21 (Y): CB 39.198 39.198 37.608 1.590 RESID 21 (Y): H 7.669 7.669 6.998 0.671 RESID 22 (G): N 111.326 111.326 108.506 2.820 RESID 22 (G): C 174.783 174.783 173.448 1.335 RESID 22 (G): CA 47.450 47.450 45.687 1.764 RESID 22 (G): H 7.949 7.949 7.414 0.535 RESID 23 (V): N 113.949 113.949 118.297 -4.348 RESID 23 (V): HA 4.807 4.807 4.827 -0.020 RESID 23 (V): C 173.768 173.768 174.200 -0.432 RESID 23 (V): CA 58.434 58.434 59.490 -1.056 RESID 23 (V): CB 34.961 34.961 35.724 -0.763 RESID 23 (V): H 8.040 8.040 8.303 -0.263 RESID 24 (S): N 115.672 115.672 116.467 -0.795 RESID 24 (S): HA 4.655 4.655 4.849 -0.194 RESID 24 (S): C 176.015 176.015 175.564 0.451 RESID 24 (S): CA 56.111 56.111 56.624 -0.513 RESID 24 (S): CB 65.385 65.385 65.355 0.030 RESID 24 (S): H 8.269 8.269 8.712 -0.443 RESID 25 (V): N 122.227 122.227 124.460 -2.233 RESID 25 (V): HA 3.377 3.377 3.632 -0.255 RESID 25 (V): C 177.775 177.775 177.493 0.282 RESID 25 (V): CA 67.140 67.140 66.888 0.252 RESID 25 (V): CB 31.370 31.370 31.488 -0.118 RESID 25 (V): H 8.866 8.866 8.818 0.048 RESID 26 (A): N 120.890 120.890 121.296 -0.406 RESID 26 (A): HA 3.914 3.914 3.984 -0.070 RESID 26 (A): C 180.692 180.692 179.070 1.622 RESID 26 (A): CA 55.312 55.312 55.385 -0.073 RESID 26 (A): CB 17.825 17.825 17.814 0.011 RESID 26 (A): H 8.218 8.218 8.370 -0.152 RESID 27 (N): N 118.099 118.099 116.365 1.734 RESID 27 (N): HA 3.703 3.703 4.030 -0.327 RESID 27 (N): C 175.308 175.308 176.749 -1.441 RESID 27 (N): CA 55.220 55.220 55.189 0.031 RESID 27 (N): CB 36.864 36.864 37.325 -0.461 RESID 27 (N): H 7.846 7.846 7.524 0.322 RESID 28 (L): N 116.512 116.512 118.345 -1.833 RESID 28 (L): HA 3.743 3.743 3.702 0.041 RESID 28 (L): C 181.142 181.142 178.662 2.480 RESID 28 (L): CA 58.257 58.257 57.584 0.673 RESID 28 (L): CB 42.085 42.085 41.269 0.816 RESID 28 (L): H 7.475 7.475 7.553 -0.078 RESID 29 (R): N 117.344 117.344 118.816 -1.472 RESID 29 (R): HA 3.952 3.952 3.947 0.005 RESID 29 (R): C 178.818 178.818 178.825 -0.007 RESID 29 (R): CA 60.783 60.783 59.470 1.313 RESID 29 (R): CB 30.060 30.060 29.692 0.367 RESID 29 (R): H 8.571 8.571 8.090 0.481 RESID 30 (S): N 114.887 114.887 115.436 -0.549 RESID 30 (S): HA 4.255 4.255 4.203 0.052 RESID 30 (S): C 178.552 178.552 176.100 2.452 RESID 30 (S): CA 61.314 61.314 60.807 0.507 RESID 30 (S): CB 62.982 62.982 62.886 0.096 RESID 30 (S): H 7.995 7.995 7.438 0.557 RESID 31 (W): N 119.302 119.302 118.919 0.383 RESID 31 (W): HA 4.785 4.785 4.862 -0.077 RESID 31 (W): C 177.570 177.570 177.265 0.305 RESID 31 (W): CA 57.005 57.005 55.804 1.201 RESID 31 (W): CB 29.928 29.928 28.686 1.242 RESID 31 (W): H 9.055 9.055 7.213 1.842 RESID 32 (N): N 109.665 109.665 118.788 -9.123 RESID 32 (N): HA 5.104 5.104 4.881 0.223 RESID 32 (N): C 174.034 174.034 176.779 -2.745 RESID 32 (N): CA 53.550 53.550 54.713 -1.163 RESID 32 (N): CB 42.065 42.065 39.658 2.407 RESID 32 (N): H 7.232 7.232 7.544 -0.312 RESID 33 (G): N 111.582 111.582 109.030 2.552 RESID 33 (G): C 174.930 174.930 174.030 0.900 RESID 33 (G): CA 47.611 47.611 46.019 1.592 RESID 33 (G): H 7.864 7.864 8.162 -0.298 RESID 34 (I): N 118.759 118.759 115.375 3.384 RESID 34 (I): HA 4.216 4.216 4.478 -0.262 RESID 34 (I): C 175.882 175.882 174.925 0.957 RESID 34 (I): CA 60.719 60.719 59.096 1.623 RESID 34 (I): CB 40.553 40.553 40.205 0.348 RESID 34 (I): H 7.918 7.918 7.304 0.614 RESID 35 (S): N 122.217 122.217 116.625 5.592 RESID 35 (S): HA 4.583 4.583 4.468 0.115 RESID 35 (S): C 174.848 174.848 175.793 -0.945 RESID 35 (S): CA 57.461 57.461 58.336 -0.875 RESID 35 (S): CB 63.929 63.929 64.453 -0.524 RESID 35 (S): H 8.801 8.801 8.623 0.178 RESID 36 (G): N 114.644 114.644 114.404 0.240 RESID 36 (G): C 173.365 173.365 174.182 -0.817 RESID 36 (G): CA 46.088 46.088 44.907 1.181 RESID 36 (G): H 8.614 8.614 8.933 -0.319 RESID 37 (D): N 122.530 122.530 120.348 2.182 RESID 37 (D): HA 4.910 4.910 4.779 0.131 RESID 37 (D): C 175.986 175.986 177.074 -1.088 RESID 37 (D): CA 53.560 53.560 55.800 -2.240 RESID 37 (D): CB 41.958 41.958 42.458 -0.500 RESID 37 (D): H 8.537 8.537 8.259 0.278 RESID 38 (L): N 121.818 121.818 119.237 2.581 RESID 38 (L): HA 4.329 4.329 4.843 -0.514 RESID 38 (L): C 175.373 175.373 175.650 -0.277 RESID 38 (L): CA 56.291 56.291 54.764 1.527 RESID 38 (L): CB 41.868 41.868 42.024 -0.156 RESID 38 (L): H 7.602 7.602 7.453 0.149 RESID 39 (I): N 118.291 118.291 124.255 -5.964 RESID 39 (I): HA 4.898 4.898 4.664 0.234 RESID 39 (I): C 174.861 174.861 174.599 0.262 RESID 39 (I): CA 59.354 59.354 60.863 -1.509 RESID 39 (I): CB 42.014 42.014 40.283 1.731 RESID 39 (I): H 7.708 7.708 7.914 -0.206 RESID 40 (F): N 118.274 118.274 123.160 -4.886 RESID 40 (F): HA 5.051 5.051 5.013 0.038 RESID 40 (F): C 174.537 174.537 173.203 1.334 RESID 40 (F): CA 55.438 55.438 55.335 0.103 RESID 40 (F): CB 41.980 41.980 40.561 1.419 RESID 40 (F): H 8.195 8.195 7.949 0.246 RESID 41 (V): N 121.812 121.812 121.645 0.167 RESID 41 (V): HA 3.220 3.220 4.235 -1.015 RESID 41 (V): C 177.510 177.510 177.662 -0.152 RESID 41 (V): CA 65.647 65.647 64.559 1.088 RESID 41 (V): CB 31.030 31.030 30.464 0.566 RESID 41 (V): H 8.680 8.680 8.599 0.081 RESID 42 (G): N 116.069 116.069 116.392 -0.323 RESID 42 (G): C 173.772 173.772 173.502 0.270 RESID 42 (G): CA 44.662 44.662 44.700 -0.039 RESID 42 (G): H 8.815 8.815 8.873 -0.058 RESID 43 (Q): N 124.343 124.343 121.843 2.500 RESID 43 (Q): HA 3.859 3.859 3.986 -0.127 RESID 43 (Q): C 174.324 174.324 175.087 -0.763 RESID 43 (Q): CA 56.855 56.855 55.409 1.446 RESID 43 (Q): CB 29.033 29.033 29.071 -0.038 RESID 43 (Q): H 8.038 8.038 7.541 0.497 RESID 44 (K): N 126.564 126.564 127.483 -0.919 RESID 44 (K): HA 4.853 4.853 4.461 0.392 RESID 44 (K): C 176.019 176.019 175.795 0.224 RESID 44 (K): CA 55.541 55.541 55.694 -0.153 RESID 44 (K): CB 33.008 33.008 32.066 0.942 RESID 44 (K): H 8.633 8.633 8.433 0.200 RESID 45 (L): N 126.114 126.114 123.669 2.445 RESID 45 (L): HA 4.719 4.719 5.030 -0.311 RESID 45 (L): C 176.670 176.670 176.270 0.400 RESID 45 (L): CA 53.094 53.094 53.274 -0.180 RESID 45 (L): CB 45.102 45.102 44.229 0.873 RESID 45 (L): H 9.458 9.458 8.531 0.927 RESID 46 (I): N 123.782 123.782 123.691 0.091 RESID 46 (I): HA 3.858 3.858 4.393 -0.535 RESID 46 (I): C 176.810 176.810 175.831 0.979 RESID 46 (I): CA 62.646 62.646 62.319 0.327 RESID 46 (I): CB 39.156 39.156 37.811 1.345 RESID 46 (I): H 10.038 10.038 9.002 1.036 RESID 47 (V): N 117.819 117.819 125.604 -7.785 RESID 47 (V): HA 4.507 4.507 4.482 0.025 RESID 47 (V): C 173.753 173.753 173.034 0.719 RESID 47 (V): CA 60.631 60.631 60.630 0.001 RESID 47 (V): CB 32.918 32.918 34.510 -1.592 RESID 47 (V): H 8.268 8.268 8.966 -0.698 RESID 48 (K): N 118.041 118.041 124.420 -6.379 RESID 48 (K): HA 4.028 4.028 4.342 -0.314 RESID 48 (K): C 174.214 174.214 174.655 -0.441 RESID 48 (K): CA 57.313 57.313 54.445 2.868 RESID 48 (K): CB 35.472 35.472 34.690 0.783 RESID 48 (K): H 6.778 6.778 7.483 -0.705 RESID 49 (K): N 124.877 124.877 122.271 2.606 RESID 49 (K): HA 4.183 4.183 4.631 -0.448 RESID 49 (K): C 176.704 176.704 176.778 -0.074 RESID 49 (K): CA 54.753 54.753 55.709 -0.956 RESID 49 (K): CB 33.181 33.181 32.891 0.290 RESID 49 (K): H 7.204 7.204 8.508 -1.304 RESID 50 (G): N 112.262 112.262 112.685 -0.423 RESID 50 (G): C 173.665 173.665 173.980 -0.315 RESID 50 (G): CA 45.138 45.138 44.841 0.297 RESID 50 (G): H 8.363 8.363 8.503 -0.140 N HA C CA CB H RESID 3 (N): -1.676 0.100 0.582 -0.231 -0.102 0.542 RESID 4 (T): -3.406 0.043 -0.431 1.372 -0.958 0.476 RESID 5 (Y): 5.589 0.305 1.229 2.195 0.842 1.160 RESID 6 (Y): 0.261 -0.369 -1.043 1.488 2.812 -0.011 RESID 7 (T): 3.347 0.363 -1.817 0.146 0.101 -0.953 RESID 8 (V): -0.558 -0.070 1.668 0.501 0.795 -0.075 RESID 9 (K): 2.194 0.090 -0.878 0.312 1.122 1.400 RESID 10 (S): 1.729 -0.133 -0.334 -0.672 -0.413 0.203 RESID 11 (G): 7.134 ----- 1.632 0.723 ----- 0.491 RESID 12 (D): 2.145 0.159 0.264 1.362 1.163 -0.057 RESID 13 (T): -6.641 0.143 -0.572 -2.117 0.534 -0.315 RESID 14 (L): -2.127 -0.046 -0.113 -0.917 0.817 0.630 RESID 15 (N): -0.481 -0.248 0.465 0.461 1.093 -0.359 RESID 16 (K): 0.532 -0.107 0.208 1.421 1.117 0.184 RESID 17 (I): 6.252 -0.133 0.329 0.948 1.426 0.117 RESID 18 (A): -0.953 0.025 0.780 0.452 -0.224 0.267 RESID 19 (A): -2.011 0.095 1.677 0.663 -0.353 -0.097 RESID 20 (Q): -0.083 -0.133 0.179 0.275 -0.579 0.523 RESID 21 (Y): 0.892 -0.479 0.424 5.248 1.590 0.671 RESID 22 (G): 2.820 ----- 1.335 1.764 ----- 0.535 RESID 23 (V): -4.348 -0.020 -0.432 -1.056 -0.763 -0.263 RESID 24 (S): -0.795 -0.194 0.451 -0.513 0.030 -0.443 RESID 25 (V): -2.233 -0.255 0.282 0.252 -0.118 0.048 RESID 26 (A): -0.406 -0.070 1.622 -0.073 0.011 -0.152 RESID 27 (N): 1.734 -0.327 -1.441 0.031 -0.461 0.322 RESID 28 (L): -1.833 0.041 2.480 0.673 0.816 -0.078 RESID 29 (R): -1.472 0.005 -0.007 1.313 0.367 0.481 RESID 30 (S): -0.549 0.052 2.452 0.507 0.096 0.557 RESID 31 (W): 0.383 -0.077 0.305 1.201 1.242 1.842 RESID 32 (N): -9.123 0.223 -2.745 -1.163 2.407 -0.312 RESID 33 (G): 2.552 ----- 0.900 1.592 ----- -0.298 RESID 34 (I): 3.384 -0.262 0.957 1.623 0.348 0.614 RESID 35 (S): 5.592 0.115 -0.945 -0.875 -0.524 0.178 RESID 36 (G): 0.240 ----- -0.817 1.181 ----- -0.319 RESID 37 (D): 2.182 0.131 -1.088 -2.240 -0.500 0.278 RESID 38 (L): 2.581 -0.514 -0.277 1.527 -0.156 0.149 RESID 39 (I): -5.964 0.234 0.262 -1.509 1.731 -0.206 RESID 40 (F): -4.886 0.038 1.334 0.103 1.419 0.246 RESID 41 (V): 0.167 -1.015 -0.152 1.088 0.566 0.081 RESID 42 (G): -0.323 ----- 0.270 -0.039 ----- -0.058 RESID 43 (Q): 2.500 -0.127 -0.763 1.446 -0.038 0.497 RESID 44 (K): -0.919 0.392 0.224 -0.153 0.942 0.200 RESID 45 (L): 2.445 -0.311 0.400 -0.180 0.873 0.927 RESID 46 (I): 0.091 -0.535 0.979 0.327 1.345 1.036 RESID 47 (V): -7.785 0.025 0.719 0.001 -1.592 -0.698 RESID 48 (K): -6.379 -0.314 -0.441 2.868 0.783 -0.705 RESID 49 (K): 2.606 -0.448 -0.074 -0.956 0.290 -1.304 RESID 50 (G): -0.423 ----- -0.315 0.297 ----- -0.140 DATA CS_STAT_INFO N RMS: 3.560 ppm Count: 49 Average Difference: 0.252 +/- 3.587 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 55 Average Difference: 0.028 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 49 Average Difference: -0.222 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 1.348 ppm Count: 49 Average Difference: -0.445 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 1.035 ppm Count: 43 Average Difference: -0.503 +/- 0.915 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 49 Average Difference: -0.153 +/- 0.576 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.079 113.079 115.999 -2.920 RESID 2 (T): HA 4.349 4.349 4.444 -0.095 RESID 2 (T): C 174.385 174.385 173.475 0.910 RESID 2 (T): CA 61.412 61.412 61.936 -0.524 RESID 2 (T): CB 70.028 70.028 70.424 -0.396 RESID 2 (T): H 8.033 8.033 8.099 -0.066 RESID 3 (N): N 121.005 121.005 123.412 -2.407 RESID 3 (N): HA 4.797 4.797 4.627 0.170 RESID 3 (N): C 174.634 174.634 174.650 -0.016 RESID 3 (N): CA 52.504 52.504 52.930 -0.426 RESID 3 (N): CB 39.620 39.620 39.145 0.475 RESID 3 (N): H 8.403 8.403 8.508 -0.105 RESID 4 (T): N 117.293 117.293 116.412 0.881 RESID 4 (T): HA 4.349 4.349 4.249 0.100 RESID 4 (T): C 172.910 172.910 172.919 -0.009 RESID 4 (T): CA 62.524 62.524 61.058 1.466 RESID 4 (T): CB 69.624 69.624 71.016 -1.393 RESID 4 (T): H 8.264 8.264 7.908 0.356 RESID 5 (Y): N 125.362 125.362 119.806 5.556 RESID 5 (Y): HA 5.537 5.537 5.117 0.420 RESID 5 (Y): C 174.901 174.901 173.782 1.119 RESID 5 (Y): CA 56.841 56.841 55.402 1.439 RESID 5 (Y): CB 41.944 41.944 41.037 0.907 RESID 5 (Y): H 8.887 8.887 7.709 1.178 RESID 6 (Y): N 123.590 123.590 124.460 -0.870 RESID 6 (Y): HA 4.588 4.588 4.918 -0.330 RESID 6 (Y): C 173.568 173.568 174.155 -0.587 RESID 6 (Y): CA 57.479 57.479 56.014 1.465 RESID 6 (Y): CB 44.163 44.163 42.417 1.746 RESID 6 (Y): H 9.338 9.338 9.255 0.083 RESID 7 (T): N 124.727 124.727 118.912 5.815 RESID 7 (T): HA 4.701 4.701 4.442 0.259 RESID 7 (T): C 172.279 172.279 174.155 -1.876 RESID 7 (T): CA 61.635 61.635 60.458 1.177 RESID 7 (T): CB 68.780 68.780 68.645 0.135 RESID 7 (T): H 7.482 7.482 8.127 -0.645 RESID 8 (V): N 126.420 126.420 127.201 -0.781 RESID 8 (V): HA 3.740 3.740 3.738 0.002 RESID 8 (V): C 176.689 176.689 174.822 1.867 RESID 8 (V): CA 64.690 64.690 64.477 0.213 RESID 8 (V): CB 31.937 31.937 31.319 0.618 RESID 8 (V): H 8.660 8.660 8.783 -0.123 RESID 9 (K): N 130.614 130.614 127.516 3.098 RESID 9 (K): HA 4.670 4.670 4.562 0.108 RESID 9 (K): C 176.438 176.438 175.397 1.041 RESID 9 (K): CA 54.415 54.415 53.248 1.167 RESID 9 (K): CB 35.596 35.596 35.023 0.573 RESID 9 (K): H 9.297 9.297 7.938 1.359 RESID 10 (S): N 116.022 116.022 115.585 0.437 RESID 10 (S): HA 4.050 4.050 4.241 -0.191 RESID 10 (S): C 175.932 175.932 175.678 0.254 RESID 10 (S): CA 60.451 60.451 60.202 0.249 RESID 10 (S): CB 62.680 62.680 63.080 -0.400 RESID 10 (S): H 8.766 8.766 8.469 0.297 RESID 11 (G): N 116.079 116.079 111.628 4.451 RESID 11 (G): C 174.938 174.938 173.947 0.991 RESID 11 (G): CA 45.090 45.090 44.834 0.256 RESID 11 (G): H 9.067 9.067 8.354 0.713 RESID 12 (D): N 120.579 120.579 116.154 4.425 RESID 12 (D): HA 4.613 4.613 4.542 0.071 RESID 12 (D): C 176.265 176.265 176.089 0.176 RESID 12 (D): CA 56.030 56.030 54.651 1.379 RESID 12 (D): CB 41.845 41.845 40.714 1.131 RESID 12 (D): H 7.963 7.963 8.564 -0.601 RESID 13 (T): N 106.911 106.911 113.651 -6.740 RESID 13 (T): HA 4.657 4.657 4.546 0.111 RESID 13 (T): C 174.774 174.774 175.117 -0.343 RESID 13 (T): CA 58.612 58.612 60.000 -1.388 RESID 13 (T): CB 72.416 72.416 71.828 0.588 RESID 13 (T): H 6.809 6.809 7.093 -0.284 RESID 14 (L): N 122.612 122.612 125.146 -2.534 RESID 14 (L): HA 3.900 3.900 3.935 -0.035 RESID 14 (L): C 178.071 178.071 178.445 -0.374 RESID 14 (L): CA 58.460 58.460 59.608 -1.148 RESID 14 (L): CB 41.774 41.774 41.230 0.544 RESID 14 (L): H 9.478 9.478 8.879 0.599 RESID 15 (N): N 114.945 114.945 115.256 -0.311 RESID 15 (N): HA 4.143 4.143 4.358 -0.215 RESID 15 (N): C 177.943 177.943 177.378 0.565 RESID 15 (N): CA 56.545 56.545 56.226 0.319 RESID 15 (N): CB 38.146 38.146 37.200 0.946 RESID 15 (N): H 8.471 8.471 8.933 -0.462 RESID 16 (K): N 121.113 121.113 120.623 0.490 RESID 16 (K): HA 4.033 4.033 4.092 -0.059 RESID 16 (K): C 179.167 179.167 179.013 0.154 RESID 16 (K): CA 59.702 59.702 59.020 0.682 RESID 16 (K): CB 33.492 33.492 32.694 0.798 RESID 16 (K): H 7.725 7.725 7.639 0.086 RESID 17 (I): N 121.712 121.712 116.342 5.370 RESID 17 (I): HA 3.510 3.510 3.598 -0.088 RESID 17 (I): C 177.445 177.445 177.066 0.379 RESID 17 (I): CA 65.182 65.182 64.143 1.039 RESID 17 (I): CB 38.638 38.638 37.360 1.278 RESID 17 (I): H 7.933 7.933 7.921 0.012 RESID 18 (A): N 121.562 121.562 122.583 -1.021 RESID 18 (A): HA 3.842 3.842 3.948 -0.106 RESID 18 (A): C 179.665 179.665 178.843 0.822 RESID 18 (A): CA 55.480 55.480 55.144 0.336 RESID 18 (A): CB 18.033 18.033 18.270 -0.237 RESID 18 (A): H 8.401 8.401 8.376 0.025 RESID 19 (A): N 117.623 117.623 119.192 -1.569 RESID 19 (A): HA 4.166 4.166 4.048 0.118 RESID 19 (A): C 180.714 180.714 179.181 1.533 RESID 19 (A): CA 54.508 54.508 53.899 0.609 RESID 19 (A): CB 18.049 18.049 18.387 -0.338 RESID 19 (A): H 7.500 7.500 7.576 -0.076 RESID 20 (Q): N 118.679 118.679 118.810 -0.131 RESID 20 (Q): HA 3.856 3.856 4.002 -0.146 RESID 20 (Q): C 177.608 177.608 177.651 -0.043 RESID 20 (Q): CA 58.470 58.470 58.215 0.255 RESID 20 (Q): CB 28.282 28.282 28.884 -0.602 RESID 20 (Q): H 7.941 7.941 7.438 0.503 RESID 21 (Y): N 113.907 113.907 113.879 0.028 RESID 21 (Y): HA 4.366 4.366 4.667 -0.301 RESID 21 (Y): C 175.496 175.496 176.044 -0.548 RESID 21 (Y): CA 60.036 60.036 55.669 4.367 RESID 21 (Y): CB 39.198 39.198 38.381 0.817 RESID 21 (Y): H 7.669 7.669 6.969 0.700 RESID 22 (G): N 111.326 111.326 109.610 1.716 RESID 22 (G): C 174.783 174.783 173.548 1.235 RESID 22 (G): CA 47.450 47.450 45.327 2.123 RESID 22 (G): H 7.949 7.949 7.662 0.287 RESID 23 (V): N 113.949 113.949 118.064 -4.115 RESID 23 (V): HA 4.807 4.807 4.612 0.195 RESID 23 (V): C 173.768 173.768 174.404 -0.636 RESID 23 (V): CA 58.434 58.434 59.197 -0.763 RESID 23 (V): CB 34.961 34.961 35.934 -0.973 RESID 23 (V): H 8.040 8.040 8.256 -0.216 RESID 24 (S): N 115.672 115.672 118.486 -2.814 RESID 24 (S): HA 4.655 4.655 4.749 -0.094 RESID 24 (S): C 176.015 176.015 175.876 0.139 RESID 24 (S): CA 56.111 56.111 56.826 -0.715 RESID 24 (S): CB 65.385 65.385 64.153 1.232 RESID 24 (S): H 8.269 8.269 8.255 0.014 RESID 25 (V): N 122.227 122.227 124.754 -2.527 RESID 25 (V): HA 3.377 3.377 3.647 -0.270 RESID 25 (V): C 177.775 177.775 177.797 -0.022 RESID 25 (V): CA 67.140 67.140 66.400 0.740 RESID 25 (V): CB 31.370 31.370 31.189 0.181 RESID 25 (V): H 8.866 8.866 8.879 -0.013 RESID 26 (A): N 120.890 120.890 122.054 -1.164 RESID 26 (A): HA 3.914 3.914 4.002 -0.088 RESID 26 (A): C 180.692 180.692 178.927 1.765 RESID 26 (A): CA 55.312 55.312 55.562 -0.250 RESID 26 (A): CB 17.825 17.825 18.392 -0.567 RESID 26 (A): H 8.218 8.218 8.517 -0.299 RESID 27 (N): N 118.099 118.099 117.230 0.869 RESID 27 (N): HA 3.703 3.703 4.051 -0.348 RESID 27 (N): C 175.308 175.308 176.733 -1.425 RESID 27 (N): CA 55.220 55.220 55.426 -0.206 RESID 27 (N): CB 36.864 36.864 37.459 -0.595 RESID 27 (N): H 7.846 7.846 7.508 0.338 RESID 28 (L): N 116.512 116.512 118.910 -2.398 RESID 28 (L): HA 3.743 3.743 3.948 -0.205 RESID 28 (L): C 181.142 181.142 178.557 2.585 RESID 28 (L): CA 58.257 58.257 57.918 0.339 RESID 28 (L): CB 42.085 42.085 41.939 0.146 RESID 28 (L): H 7.475 7.475 7.547 -0.072 RESID 29 (R): N 117.344 117.344 119.307 -1.963 RESID 29 (R): HA 3.952 3.952 3.995 -0.043 RESID 29 (R): C 178.818 178.818 178.596 0.222 RESID 29 (R): CA 60.783 60.783 59.600 1.183 RESID 29 (R): CB 30.060 30.060 29.887 0.173 RESID 29 (R): H 8.571 8.571 7.806 0.765 RESID 30 (S): N 114.887 114.887 114.387 0.500 RESID 30 (S): HA 4.255 4.255 4.216 0.039 RESID 30 (S): C 178.552 178.552 175.771 2.781 RESID 30 (S): CA 61.314 61.314 61.926 -0.612 RESID 30 (S): CB 62.982 62.982 62.775 0.207 RESID 30 (S): H 7.995 7.995 7.204 0.791 RESID 31 (W): N 119.302 119.302 118.705 0.597 RESID 31 (W): HA 4.785 4.785 4.729 0.056 RESID 31 (W): C 177.570 177.570 176.695 0.875 RESID 31 (W): CA 57.005 57.005 56.169 0.836 RESID 31 (W): CB 29.928 29.928 28.490 1.438 RESID 31 (W): H 9.055 9.055 7.233 1.822 RESID 32 (N): N 109.665 109.665 117.637 -7.972 RESID 32 (N): HA 5.104 5.104 4.840 0.264 RESID 32 (N): C 174.034 174.034 176.407 -2.373 RESID 32 (N): CA 53.550 53.550 54.463 -0.913 RESID 32 (N): CB 42.065 42.065 39.445 2.620 RESID 32 (N): H 7.232 7.232 7.462 -0.230 RESID 33 (G): N 111.582 111.582 109.723 1.859 RESID 33 (G): C 174.930 174.930 174.314 0.616 RESID 33 (G): CA 47.611 47.611 46.133 1.478 RESID 33 (G): H 7.864 7.864 7.870 -0.006 RESID 34 (I): N 118.759 118.759 118.212 0.547 RESID 34 (I): HA 4.216 4.216 4.416 -0.200 RESID 34 (I): C 175.882 175.882 175.891 -0.009 RESID 34 (I): CA 60.719 60.719 59.865 0.854 RESID 34 (I): CB 40.553 40.553 38.724 1.829 RESID 34 (I): H 7.918 7.918 7.473 0.445 RESID 35 (S): N 122.217 122.217 121.817 0.400 RESID 35 (S): HA 4.583 4.583 4.750 -0.167 RESID 35 (S): C 174.848 174.848 174.867 -0.019 RESID 35 (S): CA 57.461 57.461 57.685 -0.224 RESID 35 (S): CB 63.929 63.929 63.457 0.472 RESID 35 (S): H 8.801 8.801 8.677 0.124 RESID 36 (G): N 114.644 114.644 113.568 1.076 RESID 36 (G): C 173.365 173.365 172.345 1.020 RESID 36 (G): CA 46.088 46.088 44.545 1.542 RESID 36 (G): H 8.614 8.614 8.271 0.343 RESID 37 (D): N 122.530 122.530 118.551 3.979 RESID 37 (D): HA 4.910 4.910 4.782 0.128 RESID 37 (D): C 175.986 175.986 176.338 -0.352 RESID 37 (D): CA 53.560 53.560 53.538 0.022 RESID 37 (D): CB 41.958 41.958 40.629 1.329 RESID 37 (D): H 8.537 8.537 8.425 0.112 RESID 38 (L): N 121.818 121.818 119.289 2.529 RESID 38 (L): HA 4.329 4.329 4.647 -0.318 RESID 38 (L): C 175.373 175.373 175.776 -0.403 RESID 38 (L): CA 56.291 56.291 55.073 1.218 RESID 38 (L): CB 41.868 41.868 41.728 0.140 RESID 38 (L): H 7.602 7.602 7.545 0.057 RESID 39 (I): N 118.291 118.291 125.599 -7.308 RESID 39 (I): HA 4.898 4.898 4.356 0.542 RESID 39 (I): C 174.861 174.861 174.333 0.528 RESID 39 (I): CA 59.354 59.354 61.056 -1.702 RESID 39 (I): CB 42.014 42.014 40.859 1.155 RESID 39 (I): H 7.708 7.708 7.834 -0.126 RESID 40 (F): N 118.274 118.274 122.951 -4.677 RESID 40 (F): HA 5.051 5.051 4.906 0.145 RESID 40 (F): C 174.537 174.537 173.528 1.009 RESID 40 (F): CA 55.438 55.438 55.218 0.220 RESID 40 (F): CB 41.980 41.980 40.590 1.390 RESID 40 (F): H 8.195 8.195 7.790 0.405 RESID 41 (V): N 121.812 121.812 121.977 -0.165 RESID 41 (V): HA 3.220 3.220 3.959 -0.739 RESID 41 (V): C 177.510 177.510 177.520 -0.010 RESID 41 (V): CA 65.647 65.647 64.488 1.159 RESID 41 (V): CB 31.030 31.030 30.441 0.589 RESID 41 (V): H 8.680 8.680 8.605 0.075 RESID 42 (G): N 116.069 116.069 116.519 -0.450 RESID 42 (G): C 173.772 173.772 173.547 0.225 RESID 42 (G): CA 44.662 44.662 44.707 -0.045 RESID 42 (G): H 8.815 8.815 8.906 -0.091 RESID 43 (Q): N 124.343 124.343 121.883 2.460 RESID 43 (Q): HA 3.859 3.859 3.971 -0.112 RESID 43 (Q): C 174.324 174.324 174.789 -0.465 RESID 43 (Q): CA 56.855 56.855 55.566 1.289 RESID 43 (Q): CB 29.033 29.033 28.993 0.040 RESID 43 (Q): H 8.038 8.038 7.455 0.583 RESID 44 (K): N 126.564 126.564 128.982 -2.418 RESID 44 (K): HA 4.853 4.853 4.742 0.111 RESID 44 (K): C 176.019 176.019 175.587 0.432 RESID 44 (K): CA 55.541 55.541 55.587 -0.047 RESID 44 (K): CB 33.008 33.008 32.797 0.211 RESID 44 (K): H 8.633 8.633 8.467 0.166 RESID 45 (L): N 126.114 126.114 125.550 0.564 RESID 45 (L): HA 4.719 4.719 5.076 -0.357 RESID 45 (L): C 176.670 176.670 175.576 1.094 RESID 45 (L): CA 53.094 53.094 51.848 1.246 RESID 45 (L): CB 45.102 45.102 44.111 0.991 RESID 45 (L): H 9.458 9.458 9.092 0.366 RESID 46 (I): N 123.782 123.782 122.763 1.019 RESID 46 (I): HA 3.858 3.858 4.347 -0.489 RESID 46 (I): C 176.810 176.810 175.587 1.223 RESID 46 (I): CA 62.646 62.646 60.904 1.742 RESID 46 (I): CB 39.156 39.156 36.329 2.827 RESID 46 (I): H 10.038 10.038 9.409 0.629 RESID 47 (V): N 117.819 117.819 127.421 -9.602 RESID 47 (V): HA 4.507 4.507 4.519 -0.012 RESID 47 (V): C 173.753 173.753 173.089 0.664 RESID 47 (V): CA 60.631 60.631 60.618 0.013 RESID 47 (V): CB 32.918 32.918 35.897 -2.979 RESID 47 (V): H 8.268 8.268 8.960 -0.692 RESID 48 (K): N 118.041 118.041 127.424 -9.383 RESID 48 (K): HA 4.028 4.028 4.349 -0.321 RESID 48 (K): C 174.214 174.214 175.319 -1.105 RESID 48 (K): CA 57.313 57.313 55.035 2.278 RESID 48 (K): CB 35.472 35.472 34.018 1.454 RESID 48 (K): H 6.778 6.778 8.089 -1.311 RESID 49 (K): N 124.877 124.877 126.482 -1.605 RESID 49 (K): HA 4.183 4.183 4.296 -0.113 RESID 49 (K): C 176.704 176.704 176.746 -0.042 RESID 49 (K): CA 54.753 54.753 57.143 -2.390 RESID 49 (K): CB 33.181 33.181 31.658 1.523 RESID 49 (K): H 7.204 7.204 8.659 -1.455 RESID 50 (G): N 112.262 112.262 114.341 -2.079 RESID 50 (G): C 173.665 173.665 173.840 -0.175 RESID 50 (G): CA 45.138 45.138 45.126 0.013 RESID 50 (G): H 8.363 8.363 8.723 -0.360 N HA C CA CB H RESID 3 (N): -2.407 0.170 -0.016 -0.426 0.475 -0.105 RESID 4 (T): 0.881 0.100 -0.009 1.466 -1.393 0.356 RESID 5 (Y): 5.556 0.420 1.119 1.439 0.907 1.178 RESID 6 (Y): -0.870 -0.330 -0.587 1.465 1.746 0.083 RESID 7 (T): 5.815 0.259 -1.876 1.177 0.135 -0.645 RESID 8 (V): -0.781 0.002 1.867 0.213 0.618 -0.123 RESID 9 (K): 3.098 0.108 1.041 1.167 0.573 1.359 RESID 10 (S): 0.437 -0.191 0.254 0.249 -0.400 0.297 RESID 11 (G): 4.451 ----- 0.991 0.256 ----- 0.713 RESID 12 (D): 4.425 0.071 0.176 1.379 1.131 -0.601 RESID 13 (T): -6.740 0.111 -0.343 -1.388 0.588 -0.284 RESID 14 (L): -2.534 -0.035 -0.374 -1.148 0.544 0.599 RESID 15 (N): -0.311 -0.215 0.565 0.319 0.946 -0.462 RESID 16 (K): 0.490 -0.059 0.154 0.682 0.798 0.086 RESID 17 (I): 5.370 -0.088 0.379 1.039 1.278 0.012 RESID 18 (A): -1.021 -0.106 0.822 0.336 -0.237 0.025 RESID 19 (A): -1.569 0.118 1.533 0.609 -0.338 -0.076 RESID 20 (Q): -0.131 -0.146 -0.043 0.255 -0.602 0.503 RESID 21 (Y): 0.028 -0.301 -0.548 4.367 0.817 0.700 RESID 22 (G): 1.716 ----- 1.235 2.123 ----- 0.287 RESID 23 (V): -4.115 0.195 -0.636 -0.763 -0.973 -0.216 RESID 24 (S): -2.814 -0.094 0.139 -0.715 1.232 0.014 RESID 25 (V): -2.527 -0.270 -0.022 0.740 0.181 -0.013 RESID 26 (A): -1.164 -0.088 1.765 -0.250 -0.567 -0.299 RESID 27 (N): 0.869 -0.348 -1.425 -0.206 -0.595 0.338 RESID 28 (L): -2.398 -0.205 2.585 0.339 0.146 -0.072 RESID 29 (R): -1.963 -0.043 0.222 1.183 0.173 0.765 RESID 30 (S): 0.500 0.039 2.781 -0.612 0.207 0.791 RESID 31 (W): 0.597 0.056 0.875 0.836 1.438 1.822 RESID 32 (N): -7.972 0.264 -2.373 -0.913 2.620 -0.230 RESID 33 (G): 1.859 ----- 0.616 1.478 ----- -0.006 RESID 34 (I): 0.547 -0.200 -0.009 0.854 1.829 0.445 RESID 35 (S): 0.400 -0.167 -0.019 -0.224 0.472 0.124 RESID 36 (G): 1.076 ----- 1.020 1.542 ----- 0.343 RESID 37 (D): 3.979 0.128 -0.352 0.022 1.329 0.112 RESID 38 (L): 2.529 -0.318 -0.403 1.218 0.140 0.057 RESID 39 (I): -7.308 0.542 0.528 -1.702 1.155 -0.126 RESID 40 (F): -4.677 0.145 1.009 0.220 1.390 0.405 RESID 41 (V): -0.165 -0.739 -0.010 1.159 0.589 0.075 RESID 42 (G): -0.450 ----- 0.225 -0.045 ----- -0.091 RESID 43 (Q): 2.460 -0.112 -0.465 1.289 0.040 0.583 RESID 44 (K): -2.418 0.111 0.432 -0.047 0.211 0.166 RESID 45 (L): 0.564 -0.357 1.094 1.246 0.991 0.366 RESID 46 (I): 1.019 -0.489 1.223 1.742 2.827 0.629 RESID 47 (V): -9.602 -0.012 0.664 0.013 -2.979 -0.692 RESID 48 (K): -9.383 -0.321 -1.105 2.278 1.454 -1.311 RESID 49 (K): -1.605 -0.113 -0.042 -2.390 1.523 -1.455 RESID 50 (G): -2.079 ----- -0.175 0.013 ----- -0.360 DATA CS_STAT_INFO N RMS: 3.580 ppm Count: 49 Average Difference: 0.638 +/- 3.560 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 55 Average Difference: 0.015 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 1.025 ppm Count: 49 Average Difference: -0.314 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 1.230 ppm Count: 49 Average Difference: -0.477 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.150 ppm Count: 43 Average Difference: -0.512 +/- 1.042 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 49 Average Difference: -0.122 +/- 0.582 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.079 113.079 115.784 -2.705 RESID 2 (T): HA 4.349 4.349 4.227 0.122 RESID 2 (T): C 174.385 174.385 174.650 -0.265 RESID 2 (T): CA 61.412 61.412 62.691 -1.279 RESID 2 (T): CB 70.028 70.028 69.318 0.710 RESID 2 (T): H 8.033 8.033 8.067 -0.034 RESID 3 (N): N 121.005 121.005 119.499 1.506 RESID 3 (N): HA 4.797 4.797 4.586 0.211 RESID 3 (N): C 174.634 174.634 173.921 0.713 RESID 3 (N): CA 52.504 52.504 53.163 -0.658 RESID 3 (N): CB 39.620 39.620 39.363 0.257 RESID 3 (N): H 8.403 8.403 7.813 0.590 RESID 4 (T): N 117.293 117.293 114.794 2.499 RESID 4 (T): HA 4.349 4.349 4.390 -0.041 RESID 4 (T): C 172.910 172.910 173.047 -0.137 RESID 4 (T): CA 62.524 62.524 61.071 1.453 RESID 4 (T): CB 69.624 69.624 70.983 -1.359 RESID 4 (T): H 8.264 8.264 7.797 0.467 RESID 5 (Y): N 125.362 125.362 119.724 5.638 RESID 5 (Y): HA 5.537 5.537 5.082 0.455 RESID 5 (Y): C 174.901 174.901 173.589 1.312 RESID 5 (Y): CA 56.841 56.841 55.219 1.622 RESID 5 (Y): CB 41.944 41.944 41.329 0.615 RESID 5 (Y): H 8.887 8.887 7.797 1.090 RESID 6 (Y): N 123.590 123.590 123.097 0.493 RESID 6 (Y): HA 4.588 4.588 4.951 -0.363 RESID 6 (Y): C 173.568 173.568 173.845 -0.277 RESID 6 (Y): CA 57.479 57.479 56.652 0.827 RESID 6 (Y): CB 44.163 44.163 42.812 1.351 RESID 6 (Y): H 9.338 9.338 9.196 0.142 RESID 7 (T): N 124.727 124.727 118.366 6.361 RESID 7 (T): HA 4.701 4.701 4.524 0.177 RESID 7 (T): C 172.279 172.279 174.226 -1.947 RESID 7 (T): CA 61.635 61.635 60.745 0.890 RESID 7 (T): CB 68.780 68.780 68.690 0.090 RESID 7 (T): H 7.482 7.482 8.121 -0.639 RESID 8 (V): N 126.420 126.420 126.921 -0.501 RESID 8 (V): HA 3.740 3.740 3.584 0.156 RESID 8 (V): C 176.689 176.689 175.262 1.427 RESID 8 (V): CA 64.690 64.690 64.103 0.587 RESID 8 (V): CB 31.937 31.937 31.368 0.569 RESID 8 (V): H 8.660 8.660 8.597 0.063 RESID 9 (K): N 130.614 130.614 128.933 1.681 RESID 9 (K): HA 4.670 4.670 4.479 0.191 RESID 9 (K): C 176.438 176.438 175.193 1.245 RESID 9 (K): CA 54.415 54.415 54.103 0.312 RESID 9 (K): CB 35.596 35.596 34.395 1.202 RESID 9 (K): H 9.297 9.297 8.450 0.847 RESID 10 (S): N 116.022 116.022 114.752 1.270 RESID 10 (S): HA 4.050 4.050 4.322 -0.272 RESID 10 (S): C 175.932 175.932 174.931 1.001 RESID 10 (S): CA 60.451 60.451 59.828 0.624 RESID 10 (S): CB 62.680 62.680 62.681 -0.001 RESID 10 (S): H 8.766 8.766 8.490 0.276 RESID 11 (G): N 116.079 116.079 112.121 3.958 RESID 11 (G): C 174.938 174.938 174.955 -0.017 RESID 11 (G): CA 45.090 45.090 44.790 0.300 RESID 11 (G): H 9.067 9.067 8.117 0.950 RESID 12 (D): N 120.579 120.579 118.177 2.402 RESID 12 (D): HA 4.613 4.613 4.466 0.147 RESID 12 (D): C 176.265 176.265 175.814 0.451 RESID 12 (D): CA 56.030 56.030 55.186 0.844 RESID 12 (D): CB 41.845 41.845 40.253 1.592 RESID 12 (D): H 7.963 7.963 8.799 -0.836 RESID 13 (T): N 106.911 106.911 113.247 -6.336 RESID 13 (T): HA 4.657 4.657 4.653 0.004 RESID 13 (T): C 174.774 174.774 175.181 -0.407 RESID 13 (T): CA 58.612 58.612 60.859 -2.247 RESID 13 (T): CB 72.416 72.416 72.241 0.175 RESID 13 (T): H 6.809 6.809 7.446 -0.637 RESID 14 (L): N 122.612 122.612 123.563 -0.951 RESID 14 (L): HA 3.900 3.900 3.894 0.006 RESID 14 (L): C 178.071 178.071 178.375 -0.304 RESID 14 (L): CA 58.460 58.460 59.690 -1.230 RESID 14 (L): CB 41.774 41.774 41.504 0.270 RESID 14 (L): H 9.478 9.478 9.061 0.417 RESID 15 (N): N 114.945 114.945 115.348 -0.403 RESID 15 (N): HA 4.143 4.143 4.404 -0.261 RESID 15 (N): C 177.943 177.943 177.363 0.580 RESID 15 (N): CA 56.545 56.545 56.140 0.405 RESID 15 (N): CB 38.146 38.146 36.990 1.156 RESID 15 (N): H 8.471 8.471 8.905 -0.434 RESID 16 (K): N 121.113 121.113 120.617 0.496 RESID 16 (K): HA 4.033 4.033 4.103 -0.070 RESID 16 (K): C 179.167 179.167 179.012 0.155 RESID 16 (K): CA 59.702 59.702 59.028 0.674 RESID 16 (K): CB 33.492 33.492 32.730 0.762 RESID 16 (K): H 7.725 7.725 7.543 0.182 RESID 17 (I): N 121.712 121.712 116.159 5.553 RESID 17 (I): HA 3.510 3.510 3.678 -0.168 RESID 17 (I): C 177.445 177.445 177.195 0.250 RESID 17 (I): CA 65.182 65.182 64.301 0.881 RESID 17 (I): CB 38.638 38.638 37.597 1.041 RESID 17 (I): H 7.933 7.933 8.029 -0.096 RESID 18 (A): N 121.562 121.562 122.363 -0.801 RESID 18 (A): HA 3.842 3.842 3.973 -0.131 RESID 18 (A): C 179.665 179.665 179.006 0.659 RESID 18 (A): CA 55.480 55.480 55.081 0.398 RESID 18 (A): CB 18.033 18.033 18.301 -0.268 RESID 18 (A): H 8.401 8.401 8.149 0.252 RESID 19 (A): N 117.623 117.623 118.853 -1.230 RESID 19 (A): HA 4.166 4.166 4.029 0.137 RESID 19 (A): C 180.714 180.714 179.463 1.251 RESID 19 (A): CA 54.508 54.508 54.011 0.497 RESID 19 (A): CB 18.049 18.049 18.220 -0.171 RESID 19 (A): H 7.500 7.500 7.508 -0.008 RESID 20 (Q): N 118.679 118.679 117.761 0.918 RESID 20 (Q): HA 3.856 3.856 3.991 -0.135 RESID 20 (Q): C 177.608 177.608 177.633 -0.025 RESID 20 (Q): CA 58.470 58.470 58.037 0.433 RESID 20 (Q): CB 28.282 28.282 28.904 -0.622 RESID 20 (Q): H 7.941 7.941 7.465 0.476 RESID 21 (Y): N 113.907 113.907 113.100 0.807 RESID 21 (Y): HA 4.366 4.366 4.827 -0.461 RESID 21 (Y): C 175.496 175.496 175.787 -0.291 RESID 21 (Y): CA 60.036 60.036 55.910 4.126 RESID 21 (Y): CB 39.198 39.198 37.980 1.218 RESID 21 (Y): H 7.669 7.669 6.986 0.683 RESID 22 (G): N 111.326 111.326 108.669 2.657 RESID 22 (G): C 174.783 174.783 173.565 1.218 RESID 22 (G): CA 47.450 47.450 45.417 2.033 RESID 22 (G): H 7.949 7.949 7.796 0.153 RESID 23 (V): N 113.949 113.949 117.891 -3.942 RESID 23 (V): HA 4.807 4.807 4.549 0.258 RESID 23 (V): C 173.768 173.768 173.939 -0.171 RESID 23 (V): CA 58.434 58.434 59.735 -1.301 RESID 23 (V): CB 34.961 34.961 35.371 -0.410 RESID 23 (V): H 8.040 8.040 8.313 -0.273 RESID 24 (S): N 115.672 115.672 118.720 -3.048 RESID 24 (S): HA 4.655 4.655 4.713 -0.058 RESID 24 (S): C 176.015 176.015 175.678 0.337 RESID 24 (S): CA 56.111 56.111 56.846 -0.735 RESID 24 (S): CB 65.385 65.385 64.359 1.026 RESID 24 (S): H 8.269 8.269 8.014 0.255 RESID 25 (V): N 122.227 122.227 124.385 -2.158 RESID 25 (V): HA 3.377 3.377 3.671 -0.294 RESID 25 (V): C 177.775 177.775 177.707 0.068 RESID 25 (V): CA 67.140 67.140 66.518 0.622 RESID 25 (V): CB 31.370 31.370 31.314 0.056 RESID 25 (V): H 8.866 8.866 8.829 0.037 RESID 26 (A): N 120.890 120.890 121.986 -1.096 RESID 26 (A): HA 3.914 3.914 4.063 -0.149 RESID 26 (A): C 180.692 180.692 179.156 1.536 RESID 26 (A): CA 55.312 55.312 55.578 -0.265 RESID 26 (A): CB 17.825 17.825 17.932 -0.107 RESID 26 (A): H 8.218 8.218 8.437 -0.219 RESID 27 (N): N 118.099 118.099 116.339 1.760 RESID 27 (N): HA 3.703 3.703 4.159 -0.456 RESID 27 (N): C 175.308 175.308 176.855 -1.547 RESID 27 (N): CA 55.220 55.220 54.870 0.350 RESID 27 (N): CB 36.864 36.864 37.185 -0.321 RESID 27 (N): H 7.846 7.846 7.815 0.031 RESID 28 (L): N 116.512 116.512 118.734 -2.222 RESID 28 (L): HA 3.743 3.743 3.933 -0.190 RESID 28 (L): C 181.142 181.142 178.823 2.319 RESID 28 (L): CA 58.257 58.257 57.492 0.765 RESID 28 (L): CB 42.085 42.085 41.297 0.788 RESID 28 (L): H 7.475 7.475 7.518 -0.043 RESID 29 (R): N 117.344 117.344 119.484 -2.140 RESID 29 (R): HA 3.952 3.952 4.043 -0.091 RESID 29 (R): C 178.818 178.818 178.922 -0.104 RESID 29 (R): CA 60.783 60.783 59.541 1.242 RESID 29 (R): CB 30.060 30.060 29.890 0.170 RESID 29 (R): H 8.571 8.571 8.222 0.349 RESID 30 (S): N 114.887 114.887 115.775 -0.888 RESID 30 (S): HA 4.255 4.255 4.252 0.003 RESID 30 (S): C 178.552 178.552 176.367 2.185 RESID 30 (S): CA 61.314 61.314 61.465 -0.152 RESID 30 (S): CB 62.982 62.982 62.903 0.079 RESID 30 (S): H 7.995 7.995 7.545 0.450 RESID 31 (W): N 119.302 119.302 120.108 -0.806 RESID 31 (W): HA 4.785 4.785 4.719 0.066 RESID 31 (W): C 177.570 177.570 176.286 1.284 RESID 31 (W): CA 57.005 57.005 57.771 -0.766 RESID 31 (W): CB 29.928 29.928 28.253 1.675 RESID 31 (W): H 9.055 9.055 7.485 1.570 RESID 32 (N): N 109.665 109.665 117.494 -7.829 RESID 32 (N): HA 5.104 5.104 4.857 0.247 RESID 32 (N): C 174.034 174.034 176.526 -2.492 RESID 32 (N): CA 53.550 53.550 53.633 -0.083 RESID 32 (N): CB 42.065 42.065 38.894 3.171 RESID 32 (N): H 7.232 7.232 7.725 -0.493 RESID 33 (G): N 111.582 111.582 109.596 1.986 RESID 33 (G): C 174.930 174.930 174.197 0.733 RESID 33 (G): CA 47.611 47.611 45.921 1.690 RESID 33 (G): H 7.864 7.864 7.939 -0.075 RESID 34 (I): N 118.759 118.759 120.774 -2.015 RESID 34 (I): HA 4.216 4.216 4.328 -0.112 RESID 34 (I): C 175.882 175.882 175.512 0.370 RESID 34 (I): CA 60.719 60.719 58.656 2.063 RESID 34 (I): CB 40.553 40.553 39.471 1.082 RESID 34 (I): H 7.918 7.918 7.640 0.278 RESID 35 (S): N 122.217 122.217 122.827 -0.610 RESID 35 (S): HA 4.583 4.583 4.489 0.094 RESID 35 (S): C 174.848 174.848 175.579 -0.731 RESID 35 (S): CA 57.461 57.461 58.876 -1.415 RESID 35 (S): CB 63.929 63.929 63.674 0.255 RESID 35 (S): H 8.801 8.801 8.998 -0.197 RESID 36 (G): N 114.644 114.644 113.587 1.057 RESID 36 (G): C 173.365 173.365 175.104 -1.739 RESID 36 (G): CA 46.088 46.088 46.005 0.083 RESID 36 (G): H 8.614 8.614 9.119 -0.505 RESID 37 (D): N 122.530 122.530 121.202 1.328 RESID 37 (D): HA 4.910 4.910 4.476 0.434 RESID 37 (D): C 175.986 175.986 177.064 -1.078 RESID 37 (D): CA 53.560 53.560 56.076 -2.516 RESID 37 (D): CB 41.958 41.958 40.782 1.176 RESID 37 (D): H 8.537 8.537 8.440 0.097 RESID 38 (L): N 121.818 121.818 116.162 5.656 RESID 38 (L): HA 4.329 4.329 4.692 -0.363 RESID 38 (L): C 175.373 175.373 176.183 -0.810 RESID 38 (L): CA 56.291 56.291 54.725 1.566 RESID 38 (L): CB 41.868 41.868 41.252 0.616 RESID 38 (L): H 7.602 7.602 7.541 0.061 RESID 39 (I): N 118.291 118.291 121.838 -3.547 RESID 39 (I): HA 4.898 4.898 4.532 0.366 RESID 39 (I): C 174.861 174.861 175.492 -0.631 RESID 39 (I): CA 59.354 59.354 61.438 -2.084 RESID 39 (I): CB 42.014 42.014 38.816 3.199 RESID 39 (I): H 7.708 7.708 7.403 0.305 RESID 40 (F): N 118.274 118.274 123.678 -5.404 RESID 40 (F): HA 5.051 5.051 5.021 0.030 RESID 40 (F): C 174.537 174.537 173.220 1.317 RESID 40 (F): CA 55.438 55.438 55.183 0.255 RESID 40 (F): CB 41.980 41.980 40.574 1.406 RESID 40 (F): H 8.195 8.195 8.355 -0.160 RESID 41 (V): N 121.812 121.812 121.916 -0.104 RESID 41 (V): HA 3.220 3.220 4.043 -0.823 RESID 41 (V): C 177.510 177.510 177.189 0.321 RESID 41 (V): CA 65.647 65.647 64.199 1.448 RESID 41 (V): CB 31.030 31.030 31.367 -0.337 RESID 41 (V): H 8.680 8.680 8.585 0.095 RESID 42 (G): N 116.069 116.069 115.259 0.810 RESID 42 (G): C 173.772 173.772 173.504 0.268 RESID 42 (G): CA 44.662 44.662 44.469 0.192 RESID 42 (G): H 8.815 8.815 8.512 0.303 RESID 43 (Q): N 124.343 124.343 121.582 2.761 RESID 43 (Q): HA 3.859 3.859 3.922 -0.063 RESID 43 (Q): C 174.324 174.324 174.688 -0.364 RESID 43 (Q): CA 56.855 56.855 55.783 1.071 RESID 43 (Q): CB 29.033 29.033 29.167 -0.134 RESID 43 (Q): H 8.038 8.038 7.218 0.820 RESID 44 (K): N 126.564 126.564 128.923 -2.359 RESID 44 (K): HA 4.853 4.853 4.656 0.197 RESID 44 (K): C 176.019 176.019 175.513 0.506 RESID 44 (K): CA 55.541 55.541 55.505 0.036 RESID 44 (K): CB 33.008 33.008 32.669 0.339 RESID 44 (K): H 8.633 8.633 8.414 0.219 RESID 45 (L): N 126.114 126.114 125.285 0.829 RESID 45 (L): HA 4.719 4.719 5.044 -0.325 RESID 45 (L): C 176.670 176.670 175.530 1.140 RESID 45 (L): CA 53.094 53.094 51.719 1.375 RESID 45 (L): CB 45.102 45.102 43.871 1.231 RESID 45 (L): H 9.458 9.458 8.932 0.526 RESID 46 (I): N 123.782 123.782 123.487 0.295 RESID 46 (I): HA 3.858 3.858 4.261 -0.403 RESID 46 (I): C 176.810 176.810 175.460 1.350 RESID 46 (I): CA 62.646 62.646 62.453 0.193 RESID 46 (I): CB 39.156 39.156 37.582 1.574 RESID 46 (I): H 10.038 10.038 9.221 0.817 RESID 47 (V): N 117.819 117.819 125.848 -8.029 RESID 47 (V): HA 4.507 4.507 4.507 0.000 RESID 47 (V): C 173.753 173.753 173.015 0.738 RESID 47 (V): CA 60.631 60.631 60.759 -0.128 RESID 47 (V): CB 32.918 32.918 34.806 -1.888 RESID 47 (V): H 8.268 8.268 8.943 -0.675 RESID 48 (K): N 118.041 118.041 127.289 -9.248 RESID 48 (K): HA 4.028 4.028 4.363 -0.335 RESID 48 (K): C 174.214 174.214 174.745 -0.531 RESID 48 (K): CA 57.313 57.313 54.778 2.535 RESID 48 (K): CB 35.472 35.472 34.573 0.899 RESID 48 (K): H 6.778 6.778 8.065 -1.287 RESID 49 (K): N 124.877 124.877 126.808 -1.931 RESID 49 (K): HA 4.183 4.183 4.355 -0.172 RESID 49 (K): C 176.704 176.704 176.848 -0.144 RESID 49 (K): CA 54.753 54.753 56.359 -1.606 RESID 49 (K): CB 33.181 33.181 31.203 1.978 RESID 49 (K): H 7.204 7.204 8.568 -1.364 RESID 50 (G): N 112.262 112.262 114.807 -2.545 RESID 50 (G): C 173.665 173.665 173.363 0.302 RESID 50 (G): CA 45.138 45.138 45.150 -0.012 RESID 50 (G): H 8.363 8.363 8.589 -0.226 N HA C CA CB H RESID 3 (N): 1.506 0.211 0.713 -0.658 0.257 0.590 RESID 4 (T): 2.499 -0.041 -0.137 1.453 -1.359 0.467 RESID 5 (Y): 5.638 0.455 1.312 1.622 0.615 1.090 RESID 6 (Y): 0.493 -0.363 -0.277 0.827 1.351 0.142 RESID 7 (T): 6.361 0.177 -1.947 0.890 0.090 -0.639 RESID 8 (V): -0.501 0.156 1.427 0.587 0.569 0.063 RESID 9 (K): 1.681 0.191 1.245 0.312 1.202 0.847 RESID 10 (S): 1.270 -0.272 1.001 0.624 -0.001 0.276 RESID 11 (G): 3.958 ----- -0.017 0.300 ----- 0.950 RESID 12 (D): 2.402 0.147 0.451 0.844 1.592 -0.836 RESID 13 (T): -6.336 0.004 -0.407 -2.247 0.175 -0.637 RESID 14 (L): -0.951 0.006 -0.304 -1.230 0.270 0.417 RESID 15 (N): -0.403 -0.261 0.580 0.405 1.156 -0.434 RESID 16 (K): 0.496 -0.070 0.155 0.674 0.762 0.182 RESID 17 (I): 5.553 -0.168 0.250 0.881 1.041 -0.096 RESID 18 (A): -0.801 -0.131 0.659 0.398 -0.268 0.252 RESID 19 (A): -1.230 0.137 1.251 0.497 -0.171 -0.008 RESID 20 (Q): 0.918 -0.135 -0.025 0.433 -0.622 0.476 RESID 21 (Y): 0.807 -0.461 -0.291 4.126 1.218 0.683 RESID 22 (G): 2.657 ----- 1.218 2.033 ----- 0.153 RESID 23 (V): -3.942 0.258 -0.171 -1.301 -0.410 -0.273 RESID 24 (S): -3.048 -0.058 0.337 -0.735 1.026 0.255 RESID 25 (V): -2.158 -0.294 0.068 0.622 0.056 0.037 RESID 26 (A): -1.096 -0.149 1.536 -0.265 -0.107 -0.219 RESID 27 (N): 1.760 -0.456 -1.547 0.350 -0.321 0.031 RESID 28 (L): -2.222 -0.190 2.319 0.765 0.788 -0.043 RESID 29 (R): -2.140 -0.091 -0.104 1.242 0.170 0.349 RESID 30 (S): -0.888 0.003 2.185 -0.152 0.079 0.450 RESID 31 (W): -0.806 0.066 1.284 -0.766 1.675 1.570 RESID 32 (N): -7.829 0.247 -2.492 -0.083 3.171 -0.493 RESID 33 (G): 1.986 ----- 0.733 1.690 ----- -0.075 RESID 34 (I): -2.015 -0.112 0.370 2.063 1.082 0.278 RESID 35 (S): -0.610 0.094 -0.731 -1.415 0.255 -0.197 RESID 36 (G): 1.057 ----- -1.739 0.083 ----- -0.505 RESID 37 (D): 1.328 0.434 -1.078 -2.516 1.176 0.097 RESID 38 (L): 5.656 -0.363 -0.810 1.566 0.616 0.061 RESID 39 (I): -3.547 0.366 -0.631 -2.084 3.199 0.305 RESID 40 (F): -5.404 0.030 1.317 0.255 1.406 -0.160 RESID 41 (V): -0.104 -0.823 0.321 1.448 -0.337 0.095 RESID 42 (G): 0.810 ----- 0.268 0.192 ----- 0.303 RESID 43 (Q): 2.761 -0.063 -0.364 1.071 -0.134 0.820 RESID 44 (K): -2.359 0.197 0.506 0.036 0.339 0.219 RESID 45 (L): 0.829 -0.325 1.140 1.375 1.231 0.526 RESID 46 (I): 0.295 -0.403 1.350 0.193 1.574 0.817 RESID 47 (V): -8.029 0.000 0.738 -0.128 -1.888 -0.675 RESID 48 (K): -9.248 -0.335 -0.531 2.535 0.899 -1.287 RESID 49 (K): -1.931 -0.172 -0.144 -1.606 1.978 -1.364 RESID 50 (G): -2.545 ----- 0.302 -0.012 ----- -0.226 DATA CS_STAT_INFO N RMS: 3.391 ppm Count: 49 Average Difference: 0.411 +/- 3.401 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 55 Average Difference: -0.006 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 49 Average Difference: -0.225 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.291 ppm Count: 49 Average Difference: -0.325 +/- 1.263 ppm DATA CS_STAT_INFO CB RMS: 1.147 ppm Count: 43 Average Difference: -0.607 +/- 0.985 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 49 Average Difference: -0.094 +/- 0.564 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.079 113.079 115.967 -2.888 RESID 2 (T): HA 4.349 4.349 4.253 0.096 RESID 2 (T): C 174.385 174.385 174.377 0.008 RESID 2 (T): CA 61.412 61.412 61.632 -0.220 RESID 2 (T): CB 70.028 70.028 67.982 2.046 RESID 2 (T): H 8.033 8.033 8.138 -0.105 RESID 3 (N): N 121.005 121.005 123.641 -2.636 RESID 3 (N): HA 4.797 4.797 4.660 0.137 RESID 3 (N): C 174.634 174.634 175.164 -0.530 RESID 3 (N): CA 52.504 52.504 52.980 -0.476 RESID 3 (N): CB 39.620 39.620 39.155 0.465 RESID 3 (N): H 8.403 8.403 7.927 0.476 RESID 4 (T): N 117.293 117.293 115.944 1.349 RESID 4 (T): HA 4.349 4.349 4.270 0.079 RESID 4 (T): C 172.910 172.910 173.109 -0.199 RESID 4 (T): CA 62.524 62.524 61.384 1.140 RESID 4 (T): CB 69.624 69.624 70.300 -0.676 RESID 4 (T): H 8.264 8.264 7.981 0.283 RESID 5 (Y): N 125.362 125.362 119.572 5.790 RESID 5 (Y): HA 5.537 5.537 5.158 0.379 RESID 5 (Y): C 174.901 174.901 173.850 1.051 RESID 5 (Y): CA 56.841 56.841 55.359 1.482 RESID 5 (Y): CB 41.944 41.944 41.137 0.807 RESID 5 (Y): H 8.887 8.887 7.628 1.259 RESID 6 (Y): N 123.590 123.590 123.543 0.047 RESID 6 (Y): HA 4.588 4.588 5.015 -0.427 RESID 6 (Y): C 173.568 173.568 174.111 -0.543 RESID 6 (Y): CA 57.479 57.479 56.072 1.407 RESID 6 (Y): CB 44.163 44.163 42.490 1.673 RESID 6 (Y): H 9.338 9.338 9.253 0.085 RESID 7 (T): N 124.727 124.727 119.813 4.914 RESID 7 (T): HA 4.701 4.701 4.397 0.304 RESID 7 (T): C 172.279 172.279 173.705 -1.426 RESID 7 (T): CA 61.635 61.635 60.747 0.888 RESID 7 (T): CB 68.780 68.780 68.998 -0.218 RESID 7 (T): H 7.482 7.482 8.193 -0.711 RESID 8 (V): N 126.420 126.420 127.600 -1.180 RESID 8 (V): HA 3.740 3.740 3.543 0.197 RESID 8 (V): C 176.689 176.689 175.618 1.071 RESID 8 (V): CA 64.690 64.690 64.394 0.297 RESID 8 (V): CB 31.937 31.937 31.066 0.871 RESID 8 (V): H 8.660 8.660 8.727 -0.067 RESID 9 (K): N 130.614 130.614 128.785 1.829 RESID 9 (K): HA 4.670 4.670 4.646 0.024 RESID 9 (K): C 176.438 176.438 175.809 0.629 RESID 9 (K): CA 54.415 54.415 53.115 1.300 RESID 9 (K): CB 35.596 35.596 34.670 0.926 RESID 9 (K): H 9.297 9.297 8.240 1.057 RESID 10 (S): N 116.022 116.022 116.283 -0.261 RESID 10 (S): HA 4.050 4.050 4.216 -0.166 RESID 10 (S): C 175.932 175.932 175.021 0.911 RESID 10 (S): CA 60.451 60.451 60.133 0.318 RESID 10 (S): CB 62.680 62.680 63.026 -0.346 RESID 10 (S): H 8.766 8.766 8.477 0.289 RESID 11 (G): N 116.079 116.079 112.217 3.862 RESID 11 (G): C 174.938 174.938 174.660 0.278 RESID 11 (G): CA 45.090 45.090 44.602 0.488 RESID 11 (G): H 9.067 9.067 8.333 0.734 RESID 12 (D): N 120.579 120.579 117.747 2.832 RESID 12 (D): HA 4.613 4.613 4.424 0.189 RESID 12 (D): C 176.265 176.265 175.893 0.372 RESID 12 (D): CA 56.030 56.030 54.710 1.320 RESID 12 (D): CB 41.845 41.845 40.493 1.352 RESID 12 (D): H 7.963 7.963 8.713 -0.750 RESID 13 (T): N 106.911 106.911 113.008 -6.097 RESID 13 (T): HA 4.657 4.657 4.582 0.075 RESID 13 (T): C 174.774 174.774 175.358 -0.584 RESID 13 (T): CA 58.612 58.612 60.833 -2.221 RESID 13 (T): CB 72.416 72.416 72.006 0.410 RESID 13 (T): H 6.809 6.809 7.443 -0.634 RESID 14 (L): N 122.612 122.612 123.998 -1.386 RESID 14 (L): HA 3.900 3.900 3.882 0.018 RESID 14 (L): C 178.071 178.071 178.251 -0.180 RESID 14 (L): CA 58.460 58.460 59.495 -1.035 RESID 14 (L): CB 41.774 41.774 41.638 0.136 RESID 14 (L): H 9.478 9.478 8.837 0.641 RESID 15 (N): N 114.945 114.945 115.108 -0.163 RESID 15 (N): HA 4.143 4.143 4.400 -0.257 RESID 15 (N): C 177.943 177.943 177.404 0.539 RESID 15 (N): CA 56.545 56.545 56.092 0.453 RESID 15 (N): CB 38.146 38.146 36.945 1.201 RESID 15 (N): H 8.471 8.471 8.790 -0.319 RESID 16 (K): N 121.113 121.113 120.598 0.515 RESID 16 (K): HA 4.033 4.033 4.143 -0.110 RESID 16 (K): C 179.167 179.167 178.927 0.240 RESID 16 (K): CA 59.702 59.702 58.358 1.345 RESID 16 (K): CB 33.492 33.492 32.458 1.034 RESID 16 (K): H 7.725 7.725 7.596 0.129 RESID 17 (I): N 121.712 121.712 115.711 6.001 RESID 17 (I): HA 3.510 3.510 3.880 -0.370 RESID 17 (I): C 177.445 177.445 177.479 -0.034 RESID 17 (I): CA 65.182 65.182 64.195 0.987 RESID 17 (I): CB 38.638 38.638 37.546 1.092 RESID 17 (I): H 7.933 7.933 7.952 -0.019 RESID 18 (A): N 121.562 121.562 122.378 -0.816 RESID 18 (A): HA 3.842 3.842 3.947 -0.105 RESID 18 (A): C 179.665 179.665 178.964 0.701 RESID 18 (A): CA 55.480 55.480 55.089 0.391 RESID 18 (A): CB 18.033 18.033 18.265 -0.232 RESID 18 (A): H 8.401 8.401 8.071 0.330 RESID 19 (A): N 117.623 117.623 119.523 -1.900 RESID 19 (A): HA 4.166 4.166 4.045 0.121 RESID 19 (A): C 180.714 180.714 179.232 1.482 RESID 19 (A): CA 54.508 54.508 53.964 0.544 RESID 19 (A): CB 18.049 18.049 18.360 -0.311 RESID 19 (A): H 7.500 7.500 7.625 -0.125 RESID 20 (Q): N 118.679 118.679 119.040 -0.361 RESID 20 (Q): HA 3.856 3.856 4.004 -0.148 RESID 20 (Q): C 177.608 177.608 177.524 0.084 RESID 20 (Q): CA 58.470 58.470 58.231 0.239 RESID 20 (Q): CB 28.282 28.282 28.855 -0.573 RESID 20 (Q): H 7.941 7.941 7.462 0.479 RESID 21 (Y): N 113.907 113.907 113.156 0.751 RESID 21 (Y): HA 4.366 4.366 4.823 -0.457 RESID 21 (Y): C 175.496 175.496 175.569 -0.073 RESID 21 (Y): CA 60.036 60.036 55.907 4.129 RESID 21 (Y): CB 39.198 39.198 38.128 1.070 RESID 21 (Y): H 7.669 7.669 6.989 0.680 RESID 22 (G): N 111.326 111.326 108.835 2.491 RESID 22 (G): C 174.783 174.783 173.475 1.308 RESID 22 (G): CA 47.450 47.450 45.376 2.074 RESID 22 (G): H 7.949 7.949 7.809 0.140 RESID 23 (V): N 113.949 113.949 118.476 -4.527 RESID 23 (V): HA 4.807 4.807 4.485 0.322 RESID 23 (V): C 173.768 173.768 173.756 0.012 RESID 23 (V): CA 58.434 58.434 59.652 -1.218 RESID 23 (V): CB 34.961 34.961 35.777 -0.816 RESID 23 (V): H 8.040 8.040 8.305 -0.265 RESID 24 (S): N 115.672 115.672 116.635 -0.963 RESID 24 (S): HA 4.655 4.655 4.768 -0.113 RESID 24 (S): C 176.015 176.015 175.824 0.191 RESID 24 (S): CA 56.111 56.111 55.993 0.118 RESID 24 (S): CB 65.385 65.385 64.432 0.953 RESID 24 (S): H 8.269 8.269 8.519 -0.250 RESID 25 (V): N 122.227 122.227 126.396 -4.169 RESID 25 (V): HA 3.377 3.377 3.747 -0.370 RESID 25 (V): C 177.775 177.775 177.265 0.510 RESID 25 (V): CA 67.140 67.140 65.311 1.829 RESID 25 (V): CB 31.370 31.370 31.162 0.208 RESID 25 (V): H 8.866 8.866 8.900 -0.034 RESID 26 (A): N 120.890 120.890 122.008 -1.118 RESID 26 (A): HA 3.914 3.914 3.917 -0.003 RESID 26 (A): C 180.692 180.692 178.619 2.073 RESID 26 (A): CA 55.312 55.312 55.779 -0.467 RESID 26 (A): CB 17.825 17.825 18.246 -0.421 RESID 26 (A): H 8.218 8.218 7.787 0.431 RESID 27 (N): N 118.099 118.099 116.415 1.684 RESID 27 (N): HA 3.703 3.703 4.027 -0.324 RESID 27 (N): C 175.308 175.308 176.809 -1.501 RESID 27 (N): CA 55.220 55.220 55.247 -0.027 RESID 27 (N): CB 36.864 36.864 37.580 -0.716 RESID 27 (N): H 7.846 7.846 7.590 0.256 RESID 28 (L): N 116.512 116.512 117.898 -1.386 RESID 28 (L): HA 3.743 3.743 3.583 0.160 RESID 28 (L): C 181.142 181.142 178.812 2.330 RESID 28 (L): CA 58.257 58.257 57.182 1.075 RESID 28 (L): CB 42.085 42.085 41.184 0.901 RESID 28 (L): H 7.475 7.475 7.474 0.001 RESID 29 (R): N 117.344 117.344 118.565 -1.221 RESID 29 (R): HA 3.952 3.952 3.928 0.024 RESID 29 (R): C 178.818 178.818 178.850 -0.032 RESID 29 (R): CA 60.783 60.783 59.446 1.337 RESID 29 (R): CB 30.060 30.060 29.862 0.198 RESID 29 (R): H 8.571 8.571 8.009 0.562 RESID 30 (S): N 114.887 114.887 114.598 0.289 RESID 30 (S): HA 4.255 4.255 4.218 0.037 RESID 30 (S): C 178.552 178.552 175.801 2.751 RESID 30 (S): CA 61.314 61.314 60.953 0.361 RESID 30 (S): CB 62.982 62.982 62.962 0.020 RESID 30 (S): H 7.995 7.995 7.150 0.845 RESID 31 (W): N 119.302 119.302 118.655 0.647 RESID 31 (W): HA 4.785 4.785 4.818 -0.033 RESID 31 (W): C 177.570 177.570 177.126 0.444 RESID 31 (W): CA 57.005 57.005 56.091 0.914 RESID 31 (W): CB 29.928 29.928 28.920 1.008 RESID 31 (W): H 9.055 9.055 7.149 1.906 RESID 32 (N): N 109.665 109.665 118.773 -9.108 RESID 32 (N): HA 5.104 5.104 4.870 0.234 RESID 32 (N): C 174.034 174.034 176.718 -2.684 RESID 32 (N): CA 53.550 53.550 54.594 -1.044 RESID 32 (N): CB 42.065 42.065 39.433 2.632 RESID 32 (N): H 7.232 7.232 7.604 -0.372 RESID 33 (G): N 111.582 111.582 109.074 2.508 RESID 33 (G): C 174.930 174.930 173.930 1.000 RESID 33 (G): CA 47.611 47.611 46.057 1.554 RESID 33 (G): H 7.864 7.864 7.953 -0.089 RESID 34 (I): N 118.759 118.759 119.275 -0.516 RESID 34 (I): HA 4.216 4.216 4.315 -0.099 RESID 34 (I): C 175.882 175.882 175.312 0.570 RESID 34 (I): CA 60.719 60.719 59.447 1.272 RESID 34 (I): CB 40.553 40.553 40.875 -0.322 RESID 34 (I): H 7.918 7.918 7.390 0.528 RESID 35 (S): N 122.217 122.217 120.383 1.834 RESID 35 (S): HA 4.583 4.583 4.427 0.156 RESID 35 (S): C 174.848 174.848 175.613 -0.765 RESID 35 (S): CA 57.461 57.461 58.773 -1.312 RESID 35 (S): CB 63.929 63.929 63.091 0.838 RESID 35 (S): H 8.801 8.801 8.762 0.039 RESID 36 (G): N 114.644 114.644 112.675 1.969 RESID 36 (G): C 173.365 173.365 173.860 -0.495 RESID 36 (G): CA 46.088 46.088 45.590 0.498 RESID 36 (G): H 8.614 8.614 8.716 -0.102 RESID 37 (D): N 122.530 122.530 119.135 3.395 RESID 37 (D): HA 4.910 4.910 4.473 0.437 RESID 37 (D): C 175.986 175.986 176.543 -0.557 RESID 37 (D): CA 53.560 53.560 56.083 -2.523 RESID 37 (D): CB 41.958 41.958 40.860 1.098 RESID 37 (D): H 8.537 8.537 8.057 0.480 RESID 38 (L): N 121.818 121.818 117.372 4.446 RESID 38 (L): HA 4.329 4.329 4.712 -0.383 RESID 38 (L): C 175.373 175.373 175.715 -0.342 RESID 38 (L): CA 56.291 56.291 54.434 1.857 RESID 38 (L): CB 41.868 41.868 41.407 0.461 RESID 38 (L): H 7.602 7.602 7.342 0.260 RESID 39 (I): N 118.291 118.291 124.532 -6.241 RESID 39 (I): HA 4.898 4.898 4.345 0.553 RESID 39 (I): C 174.861 174.861 174.746 0.115 RESID 39 (I): CA 59.354 59.354 60.802 -1.448 RESID 39 (I): CB 42.014 42.014 40.750 1.264 RESID 39 (I): H 7.708 7.708 7.741 -0.033 RESID 40 (F): N 118.274 118.274 122.465 -4.191 RESID 40 (F): HA 5.051 5.051 4.881 0.170 RESID 40 (F): C 174.537 174.537 173.526 1.011 RESID 40 (F): CA 55.438 55.438 55.205 0.233 RESID 40 (F): CB 41.980 41.980 40.457 1.523 RESID 40 (F): H 8.195 8.195 7.854 0.341 RESID 41 (V): N 121.812 121.812 122.017 -0.205 RESID 41 (V): HA 3.220 3.220 4.070 -0.850 RESID 41 (V): C 177.510 177.510 177.463 0.047 RESID 41 (V): CA 65.647 65.647 64.416 1.231 RESID 41 (V): CB 31.030 31.030 30.536 0.494 RESID 41 (V): H 8.680 8.680 8.586 0.094 RESID 42 (G): N 116.069 116.069 116.482 -0.413 RESID 42 (G): C 173.772 173.772 173.420 0.352 RESID 42 (G): CA 44.662 44.662 44.690 -0.028 RESID 42 (G): H 8.815 8.815 8.864 -0.049 RESID 43 (Q): N 124.343 124.343 121.749 2.594 RESID 43 (Q): HA 3.859 3.859 3.977 -0.118 RESID 43 (Q): C 174.324 174.324 174.776 -0.452 RESID 43 (Q): CA 56.855 56.855 55.183 1.672 RESID 43 (Q): CB 29.033 29.033 28.977 0.056 RESID 43 (Q): H 8.038 8.038 7.320 0.718 RESID 44 (K): N 126.564 126.564 129.272 -2.708 RESID 44 (K): HA 4.853 4.853 4.603 0.250 RESID 44 (K): C 176.019 176.019 175.550 0.469 RESID 44 (K): CA 55.541 55.541 55.796 -0.255 RESID 44 (K): CB 33.008 33.008 32.642 0.366 RESID 44 (K): H 8.633 8.633 8.523 0.110 RESID 45 (L): N 126.114 126.114 125.878 0.236 RESID 45 (L): HA 4.719 4.719 5.087 -0.368 RESID 45 (L): C 176.670 176.670 175.641 1.029 RESID 45 (L): CA 53.094 53.094 51.827 1.268 RESID 45 (L): CB 45.102 45.102 44.182 0.920 RESID 45 (L): H 9.458 9.458 9.098 0.360 RESID 46 (I): N 123.782 123.782 123.089 0.693 RESID 46 (I): HA 3.858 3.858 4.466 -0.608 RESID 46 (I): C 176.810 176.810 175.876 0.934 RESID 46 (I): CA 62.646 62.646 60.803 1.843 RESID 46 (I): CB 39.156 39.156 36.700 2.455 RESID 46 (I): H 10.038 10.038 9.446 0.592 RESID 47 (V): N 117.819 117.819 127.025 -9.206 RESID 47 (V): HA 4.507 4.507 4.543 -0.036 RESID 47 (V): C 173.753 173.753 173.197 0.556 RESID 47 (V): CA 60.631 60.631 60.727 -0.096 RESID 47 (V): CB 32.918 32.918 34.006 -1.088 RESID 47 (V): H 8.268 8.268 9.058 -0.790 RESID 48 (K): N 118.041 118.041 126.961 -8.920 RESID 48 (K): HA 4.028 4.028 4.235 -0.207 RESID 48 (K): C 174.214 174.214 173.654 0.560 RESID 48 (K): CA 57.313 57.313 55.976 1.337 RESID 48 (K): CB 35.472 35.472 34.749 0.723 RESID 48 (K): H 6.778 6.778 7.570 -0.792 RESID 49 (K): N 124.877 124.877 125.621 -0.744 RESID 49 (K): HA 4.183 4.183 4.545 -0.362 RESID 49 (K): C 176.704 176.704 176.440 0.264 RESID 49 (K): CA 54.753 54.753 56.112 -1.359 RESID 49 (K): CB 33.181 33.181 31.863 1.319 RESID 49 (K): H 7.204 7.204 8.565 -1.361 RESID 50 (G): N 112.262 112.262 114.827 -2.565 RESID 50 (G): C 173.665 173.665 173.513 0.152 RESID 50 (G): CA 45.138 45.138 44.478 0.660 RESID 50 (G): H 8.363 8.363 8.318 0.045 N HA C CA CB H RESID 3 (N): -2.636 0.137 -0.530 -0.476 0.465 0.476 RESID 4 (T): 1.349 0.079 -0.199 1.140 -0.676 0.283 RESID 5 (Y): 5.790 0.379 1.051 1.482 0.807 1.259 RESID 6 (Y): 0.047 -0.427 -0.543 1.407 1.673 0.085 RESID 7 (T): 4.914 0.304 -1.426 0.888 -0.218 -0.711 RESID 8 (V): -1.180 0.197 1.071 0.297 0.871 -0.067 RESID 9 (K): 1.829 0.024 0.629 1.300 0.926 1.057 RESID 10 (S): -0.261 -0.166 0.911 0.318 -0.346 0.289 RESID 11 (G): 3.862 ----- 0.278 0.488 ----- 0.734 RESID 12 (D): 2.832 0.189 0.372 1.320 1.352 -0.750 RESID 13 (T): -6.097 0.075 -0.584 -2.221 0.410 -0.634 RESID 14 (L): -1.386 0.018 -0.180 -1.035 0.136 0.641 RESID 15 (N): -0.163 -0.257 0.539 0.453 1.201 -0.319 RESID 16 (K): 0.515 -0.110 0.240 1.345 1.034 0.129 RESID 17 (I): 6.001 -0.370 -0.034 0.987 1.092 -0.019 RESID 18 (A): -0.816 -0.105 0.701 0.391 -0.232 0.330 RESID 19 (A): -1.900 0.121 1.482 0.544 -0.311 -0.125 RESID 20 (Q): -0.361 -0.148 0.084 0.239 -0.573 0.479 RESID 21 (Y): 0.751 -0.457 -0.073 4.129 1.070 0.680 RESID 22 (G): 2.491 ----- 1.308 2.074 ----- 0.140 RESID 23 (V): -4.527 0.322 0.012 -1.218 -0.816 -0.265 RESID 24 (S): -0.963 -0.113 0.191 0.118 0.953 -0.250 RESID 25 (V): -4.169 -0.370 0.510 1.829 0.208 -0.034 RESID 26 (A): -1.118 -0.003 2.073 -0.467 -0.421 0.431 RESID 27 (N): 1.684 -0.324 -1.501 -0.027 -0.716 0.256 RESID 28 (L): -1.386 0.160 2.330 1.075 0.901 0.001 RESID 29 (R): -1.221 0.024 -0.032 1.337 0.198 0.562 RESID 30 (S): 0.289 0.037 2.751 0.361 0.020 0.845 RESID 31 (W): 0.647 -0.033 0.444 0.914 1.008 1.906 RESID 32 (N): -9.108 0.234 -2.684 -1.044 2.632 -0.372 RESID 33 (G): 2.508 ----- 1.000 1.554 ----- -0.089 RESID 34 (I): -0.516 -0.099 0.570 1.272 -0.322 0.528 RESID 35 (S): 1.834 0.156 -0.765 -1.312 0.838 0.039 RESID 36 (G): 1.969 ----- -0.495 0.498 ----- -0.102 RESID 37 (D): 3.395 0.437 -0.557 -2.523 1.098 0.480 RESID 38 (L): 4.446 -0.383 -0.342 1.857 0.461 0.260 RESID 39 (I): -6.241 0.553 0.115 -1.448 1.264 -0.033 RESID 40 (F): -4.191 0.170 1.011 0.233 1.523 0.341 RESID 41 (V): -0.205 -0.850 0.047 1.231 0.494 0.094 RESID 42 (G): -0.413 ----- 0.352 -0.028 ----- -0.049 RESID 43 (Q): 2.594 -0.118 -0.452 1.672 0.056 0.718 RESID 44 (K): -2.708 0.250 0.469 -0.255 0.366 0.110 RESID 45 (L): 0.236 -0.368 1.029 1.268 0.920 0.360 RESID 46 (I): 0.693 -0.608 0.934 1.843 2.455 0.592 RESID 47 (V): -9.206 -0.036 0.556 -0.096 -1.088 -0.790 RESID 48 (K): -8.920 -0.207 0.560 1.337 0.723 -0.792 RESID 49 (K): -0.744 -0.362 0.264 -1.359 1.319 -1.361 RESID 50 (G): -2.565 ----- 0.152 0.660 ----- 0.045 DATA CS_STAT_INFO N RMS: 3.519 ppm Count: 49 Average Difference: 0.515 +/- 3.517 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 55 Average Difference: -0.016 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.964 ppm Count: 49 Average Difference: -0.279 +/- 0.932 ppm DATA CS_STAT_INFO CA RMS: 1.299 ppm Count: 49 Average Difference: -0.492 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 1.027 ppm Count: 43 Average Difference: -0.577 +/- 0.860 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 49 Average Difference: -0.149 +/- 0.567 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.079 113.079 117.348 -4.269 RESID 2 (T): HA 4.349 4.349 4.331 0.018 RESID 2 (T): C 174.385 174.385 174.218 0.167 RESID 2 (T): CA 61.412 61.412 61.723 -0.311 RESID 2 (T): CB 70.028 70.028 69.071 0.957 RESID 2 (T): H 8.033 8.033 8.152 -0.119 RESID 3 (N): N 121.005 121.005 125.737 -4.732 RESID 3 (N): HA 4.797 4.797 4.253 0.544 RESID 3 (N): C 174.634 174.634 174.387 0.247 RESID 3 (N): CA 52.504 52.504 53.479 -0.975 RESID 3 (N): CB 39.620 39.620 38.661 0.959 RESID 3 (N): H 8.403 8.403 8.594 -0.191 RESID 4 (T): N 117.293 117.293 118.692 -1.399 RESID 4 (T): HA 4.349 4.349 4.302 0.047 RESID 4 (T): C 172.910 172.910 172.780 0.130 RESID 4 (T): CA 62.524 62.524 61.212 1.312 RESID 4 (T): CB 69.624 69.624 71.537 -1.913 RESID 4 (T): H 8.264 8.264 7.729 0.535 RESID 5 (Y): N 125.362 125.362 119.055 6.307 RESID 5 (Y): HA 5.537 5.537 5.179 0.358 RESID 5 (Y): C 174.901 174.901 173.647 1.254 RESID 5 (Y): CA 56.841 56.841 54.823 2.018 RESID 5 (Y): CB 41.944 41.944 41.219 0.725 RESID 5 (Y): H 8.887 8.887 7.691 1.196 RESID 6 (Y): N 123.590 123.590 122.965 0.625 RESID 6 (Y): HA 4.588 4.588 5.011 -0.423 RESID 6 (Y): C 173.568 173.568 173.969 -0.401 RESID 6 (Y): CA 57.479 57.479 56.368 1.111 RESID 6 (Y): CB 44.163 44.163 42.876 1.287 RESID 6 (Y): H 9.338 9.338 9.214 0.124 RESID 7 (T): N 124.727 124.727 120.079 4.648 RESID 7 (T): HA 4.701 4.701 4.572 0.129 RESID 7 (T): C 172.279 172.279 174.399 -2.120 RESID 7 (T): CA 61.635 61.635 60.534 1.101 RESID 7 (T): CB 68.780 68.780 68.796 -0.017 RESID 7 (T): H 7.482 7.482 8.312 -0.830 RESID 8 (V): N 126.420 126.420 127.120 -0.700 RESID 8 (V): HA 3.740 3.740 3.663 0.077 RESID 8 (V): C 176.689 176.689 175.779 0.910 RESID 8 (V): CA 64.690 64.690 63.861 0.829 RESID 8 (V): CB 31.937 31.937 30.900 1.037 RESID 8 (V): H 8.660 8.660 8.762 -0.102 RESID 9 (K): N 130.614 130.614 129.900 0.714 RESID 9 (K): HA 4.670 4.670 4.482 0.188 RESID 9 (K): C 176.438 176.438 177.101 -0.663 RESID 9 (K): CA 54.415 54.415 54.484 -0.069 RESID 9 (K): CB 35.596 35.596 34.021 1.575 RESID 9 (K): H 9.297 9.297 8.366 0.931 RESID 10 (S): N 116.022 116.022 116.253 -0.231 RESID 10 (S): HA 4.050 4.050 4.259 -0.209 RESID 10 (S): C 175.932 175.932 174.119 1.813 RESID 10 (S): CA 60.451 60.451 59.638 0.813 RESID 10 (S): CB 62.680 62.680 61.908 0.772 RESID 10 (S): H 8.766 8.766 8.630 0.136 RESID 11 (G): N 116.079 116.079 109.156 6.923 RESID 11 (G): C 174.938 174.938 174.489 0.449 RESID 11 (G): CA 45.090 45.090 45.476 -0.386 RESID 11 (G): H 9.067 9.067 8.425 0.642 RESID 12 (D): N 120.579 120.579 118.656 1.923 RESID 12 (D): HA 4.613 4.613 4.427 0.186 RESID 12 (D): C 176.265 176.265 175.706 0.559 RESID 12 (D): CA 56.030 56.030 55.071 0.959 RESID 12 (D): CB 41.845 41.845 40.064 1.781 RESID 12 (D): H 7.963 7.963 8.731 -0.768 RESID 13 (T): N 106.911 106.911 114.273 -7.362 RESID 13 (T): HA 4.657 4.657 4.601 0.056 RESID 13 (T): C 174.774 174.774 175.110 -0.336 RESID 13 (T): CA 58.612 58.612 60.330 -1.718 RESID 13 (T): CB 72.416 72.416 72.397 0.019 RESID 13 (T): H 6.809 6.809 7.458 -0.649 RESID 14 (L): N 122.612 122.612 124.947 -2.335 RESID 14 (L): HA 3.900 3.900 3.863 0.037 RESID 14 (L): C 178.071 178.071 178.439 -0.368 RESID 14 (L): CA 58.460 58.460 59.588 -1.128 RESID 14 (L): CB 41.774 41.774 41.436 0.338 RESID 14 (L): H 9.478 9.478 9.067 0.411 RESID 15 (N): N 114.945 114.945 114.737 0.208 RESID 15 (N): HA 4.143 4.143 4.444 -0.301 RESID 15 (N): C 177.943 177.943 177.404 0.539 RESID 15 (N): CA 56.545 56.545 55.557 0.987 RESID 15 (N): CB 38.146 38.146 36.950 1.196 RESID 15 (N): H 8.471 8.471 8.753 -0.282 RESID 16 (K): N 121.113 121.113 121.347 -0.234 RESID 16 (K): HA 4.033 4.033 4.142 -0.109 RESID 16 (K): C 179.167 179.167 178.682 0.485 RESID 16 (K): CA 59.702 59.702 58.248 1.454 RESID 16 (K): CB 33.492 33.492 32.370 1.122 RESID 16 (K): H 7.725 7.725 7.639 0.086 RESID 17 (I): N 121.712 121.712 115.917 5.795 RESID 17 (I): HA 3.510 3.510 3.944 -0.434 RESID 17 (I): C 177.445 177.445 177.436 0.009 RESID 17 (I): CA 65.182 65.182 64.027 1.155 RESID 17 (I): CB 38.638 38.638 37.665 0.973 RESID 17 (I): H 7.933 7.933 7.724 0.209 RESID 18 (A): N 121.562 121.562 122.436 -0.874 RESID 18 (A): HA 3.842 3.842 3.883 -0.041 RESID 18 (A): C 179.665 179.665 178.952 0.713 RESID 18 (A): CA 55.480 55.480 55.030 0.450 RESID 18 (A): CB 18.033 18.033 18.269 -0.236 RESID 18 (A): H 8.401 8.401 8.141 0.260 RESID 19 (A): N 117.623 117.623 119.593 -1.970 RESID 19 (A): HA 4.166 4.166 4.027 0.139 RESID 19 (A): C 180.714 180.714 179.054 1.660 RESID 19 (A): CA 54.508 54.508 53.943 0.565 RESID 19 (A): CB 18.049 18.049 18.362 -0.313 RESID 19 (A): H 7.500 7.500 7.577 -0.077 RESID 20 (Q): N 118.679 118.679 118.690 -0.011 RESID 20 (Q): HA 3.856 3.856 3.986 -0.130 RESID 20 (Q): C 177.608 177.608 177.324 0.284 RESID 20 (Q): CA 58.470 58.470 58.170 0.300 RESID 20 (Q): CB 28.282 28.282 28.828 -0.546 RESID 20 (Q): H 7.941 7.941 7.430 0.511 RESID 21 (Y): N 113.907 113.907 113.606 0.301 RESID 21 (Y): HA 4.366 4.366 4.716 -0.350 RESID 21 (Y): C 175.496 175.496 175.636 -0.140 RESID 21 (Y): CA 60.036 60.036 55.153 4.883 RESID 21 (Y): CB 39.198 39.198 38.186 1.012 RESID 21 (Y): H 7.669 7.669 6.816 0.853 RESID 22 (G): N 111.326 111.326 109.028 2.298 RESID 22 (G): C 174.783 174.783 173.856 0.927 RESID 22 (G): CA 47.450 47.450 45.328 2.122 RESID 22 (G): H 7.949 7.949 7.540 0.409 RESID 23 (V): N 113.949 113.949 118.423 -4.474 RESID 23 (V): HA 4.807 4.807 4.511 0.296 RESID 23 (V): C 173.768 173.768 173.579 0.189 RESID 23 (V): CA 58.434 58.434 60.155 -1.721 RESID 23 (V): CB 34.961 34.961 36.163 -1.202 RESID 23 (V): H 8.040 8.040 8.199 -0.159 RESID 24 (S): N 115.672 115.672 115.799 -0.127 RESID 24 (S): HA 4.655 4.655 4.811 -0.156 RESID 24 (S): C 176.015 176.015 175.719 0.296 RESID 24 (S): CA 56.111 56.111 55.937 0.174 RESID 24 (S): CB 65.385 65.385 64.357 1.028 RESID 24 (S): H 8.269 8.269 8.710 -0.441 RESID 25 (V): N 122.227 122.227 126.761 -4.534 RESID 25 (V): HA 3.377 3.377 3.711 -0.334 RESID 25 (V): C 177.775 177.775 177.147 0.628 RESID 25 (V): CA 67.140 67.140 66.350 0.790 RESID 25 (V): CB 31.370 31.370 31.676 -0.306 RESID 25 (V): H 8.866 8.866 8.910 -0.044 RESID 26 (A): N 120.890 120.890 121.763 -0.873 RESID 26 (A): HA 3.914 3.914 3.892 0.022 RESID 26 (A): C 180.692 180.692 178.567 2.125 RESID 26 (A): CA 55.312 55.312 55.799 -0.487 RESID 26 (A): CB 17.825 17.825 17.944 -0.119 RESID 26 (A): H 8.218 8.218 7.723 0.495 RESID 27 (N): N 118.099 118.099 116.424 1.675 RESID 27 (N): HA 3.703 3.703 4.029 -0.326 RESID 27 (N): C 175.308 175.308 176.795 -1.487 RESID 27 (N): CA 55.220 55.220 55.196 0.025 RESID 27 (N): CB 36.864 36.864 37.545 -0.682 RESID 27 (N): H 7.846 7.846 7.681 0.165 RESID 28 (L): N 116.512 116.512 117.546 -1.034 RESID 28 (L): HA 3.743 3.743 3.603 0.140 RESID 28 (L): C 181.142 181.142 178.924 2.218 RESID 28 (L): CA 58.257 58.257 57.104 1.153 RESID 28 (L): CB 42.085 42.085 41.282 0.803 RESID 28 (L): H 7.475 7.475 7.418 0.057 RESID 29 (R): N 117.344 117.344 118.568 -1.224 RESID 29 (R): HA 3.952 3.952 3.938 0.014 RESID 29 (R): C 178.818 178.818 178.564 0.254 RESID 29 (R): CA 60.783 60.783 59.019 1.764 RESID 29 (R): CB 30.060 30.060 29.628 0.432 RESID 29 (R): H 8.571 8.571 8.293 0.278 RESID 30 (S): N 114.887 114.887 114.439 0.448 RESID 30 (S): HA 4.255 4.255 4.243 0.012 RESID 30 (S): C 178.552 178.552 175.621 2.931 RESID 30 (S): CA 61.314 61.314 60.987 0.327 RESID 30 (S): CB 62.982 62.982 63.094 -0.112 RESID 30 (S): H 7.995 7.995 7.247 0.748 RESID 31 (W): N 119.302 119.302 118.575 0.727 RESID 31 (W): HA 4.785 4.785 4.841 -0.056 RESID 31 (W): C 177.570 177.570 176.864 0.706 RESID 31 (W): CA 57.005 57.005 55.733 1.272 RESID 31 (W): CB 29.928 29.928 28.804 1.124 RESID 31 (W): H 9.055 9.055 7.173 1.882 RESID 32 (N): N 109.665 109.665 119.025 -9.360 RESID 32 (N): HA 5.104 5.104 4.879 0.225 RESID 32 (N): C 174.034 174.034 176.757 -2.723 RESID 32 (N): CA 53.550 53.550 54.682 -1.132 RESID 32 (N): CB 42.065 42.065 39.439 2.626 RESID 32 (N): H 7.232 7.232 7.652 -0.420 RESID 33 (G): N 111.582 111.582 109.193 2.389 RESID 33 (G): C 174.930 174.930 173.987 0.943 RESID 33 (G): CA 47.611 47.611 46.093 1.518 RESID 33 (G): H 7.864 7.864 8.174 -0.310 RESID 34 (I): N 118.759 118.759 115.067 3.692 RESID 34 (I): HA 4.216 4.216 4.532 -0.316 RESID 34 (I): C 175.882 175.882 175.991 -0.109 RESID 34 (I): CA 60.719 60.719 58.815 1.904 RESID 34 (I): CB 40.553 40.553 40.031 0.522 RESID 34 (I): H 7.918 7.918 7.570 0.348 RESID 35 (S): N 122.217 122.217 117.688 4.529 RESID 35 (S): HA 4.583 4.583 4.442 0.141 RESID 35 (S): C 174.848 174.848 175.485 -0.637 RESID 35 (S): CA 57.461 57.461 58.616 -1.155 RESID 35 (S): CB 63.929 63.929 63.852 0.077 RESID 35 (S): H 8.801 8.801 8.708 0.093 RESID 36 (G): N 114.644 114.644 107.341 7.303 RESID 36 (G): C 173.365 173.365 174.462 -1.097 RESID 36 (G): CA 46.088 46.088 44.979 1.109 RESID 36 (G): H 8.614 8.614 8.589 0.025 RESID 37 (D): N 122.530 122.530 119.082 3.448 RESID 37 (D): HA 4.910 4.910 4.543 0.367 RESID 37 (D): C 175.986 175.986 176.779 -0.793 RESID 37 (D): CA 53.560 53.560 55.165 -1.605 RESID 37 (D): CB 41.958 41.958 40.594 1.364 RESID 37 (D): H 8.537 8.537 8.231 0.306 RESID 38 (L): N 121.818 121.818 117.911 3.907 RESID 38 (L): HA 4.329 4.329 4.865 -0.536 RESID 38 (L): C 175.373 175.373 175.410 -0.037 RESID 38 (L): CA 56.291 56.291 54.239 2.052 RESID 38 (L): CB 41.868 41.868 41.195 0.673 RESID 38 (L): H 7.602 7.602 7.430 0.172 RESID 39 (I): N 118.291 118.291 123.886 -5.595 RESID 39 (I): HA 4.898 4.898 4.249 0.649 RESID 39 (I): C 174.861 174.861 174.393 0.468 RESID 39 (I): CA 59.354 59.354 61.058 -1.704 RESID 39 (I): CB 42.014 42.014 40.492 1.522 RESID 39 (I): H 7.708 7.708 7.646 0.062 RESID 40 (F): N 118.274 118.274 122.897 -4.623 RESID 40 (F): HA 5.051 5.051 4.930 0.121 RESID 40 (F): C 174.537 174.537 173.276 1.261 RESID 40 (F): CA 55.438 55.438 55.121 0.317 RESID 40 (F): CB 41.980 41.980 40.377 1.603 RESID 40 (F): H 8.195 8.195 7.628 0.567 RESID 41 (V): N 121.812 121.812 121.870 -0.058 RESID 41 (V): HA 3.220 3.220 4.066 -0.846 RESID 41 (V): C 177.510 177.510 177.597 -0.087 RESID 41 (V): CA 65.647 65.647 64.154 1.493 RESID 41 (V): CB 31.030 31.030 30.928 0.102 RESID 41 (V): H 8.680 8.680 8.592 0.088 RESID 42 (G): N 116.069 116.069 114.797 1.272 RESID 42 (G): C 173.772 173.772 173.421 0.351 RESID 42 (G): CA 44.662 44.662 44.794 -0.132 RESID 42 (G): H 8.815 8.815 8.934 -0.119 RESID 43 (Q): N 124.343 124.343 121.254 3.089 RESID 43 (Q): HA 3.859 3.859 4.094 -0.235 RESID 43 (Q): C 174.324 174.324 174.581 -0.257 RESID 43 (Q): CA 56.855 56.855 55.142 1.713 RESID 43 (Q): CB 29.033 29.033 29.721 -0.688 RESID 43 (Q): H 8.038 8.038 7.467 0.571 RESID 44 (K): N 126.564 126.564 127.584 -1.020 RESID 44 (K): HA 4.853 4.853 4.643 0.210 RESID 44 (K): C 176.019 176.019 175.829 0.190 RESID 44 (K): CA 55.541 55.541 55.528 0.013 RESID 44 (K): CB 33.008 33.008 32.250 0.758 RESID 44 (K): H 8.633 8.633 8.379 0.254 RESID 45 (L): N 126.114 126.114 125.382 0.732 RESID 45 (L): HA 4.719 4.719 4.985 -0.266 RESID 45 (L): C 176.670 176.670 175.479 1.191 RESID 45 (L): CA 53.094 53.094 51.799 1.295 RESID 45 (L): CB 45.102 45.102 43.888 1.214 RESID 45 (L): H 9.458 9.458 8.877 0.581 RESID 46 (I): N 123.782 123.782 122.552 1.230 RESID 46 (I): HA 3.858 3.858 4.329 -0.471 RESID 46 (I): C 176.810 176.810 175.572 1.238 RESID 46 (I): CA 62.646 62.646 62.447 0.199 RESID 46 (I): CB 39.156 39.156 37.710 1.446 RESID 46 (I): H 10.038 10.038 9.213 0.825 RESID 47 (V): N 117.819 117.819 126.103 -8.284 RESID 47 (V): HA 4.507 4.507 4.407 0.100 RESID 47 (V): C 173.753 173.753 173.082 0.671 RESID 47 (V): CA 60.631 60.631 60.983 -0.352 RESID 47 (V): CB 32.918 32.918 35.427 -2.509 RESID 47 (V): H 8.268 8.268 8.906 -0.638 RESID 48 (K): N 118.041 118.041 125.843 -7.802 RESID 48 (K): HA 4.028 4.028 4.457 -0.429 RESID 48 (K): C 174.214 174.214 175.487 -1.273 RESID 48 (K): CA 57.313 57.313 54.161 3.152 RESID 48 (K): CB 35.472 35.472 33.619 1.853 RESID 48 (K): H 6.778 6.778 7.590 -0.812 RESID 49 (K): N 124.877 124.877 123.850 1.027 RESID 49 (K): HA 4.183 4.183 4.397 -0.214 RESID 49 (K): C 176.704 176.704 177.725 -1.021 RESID 49 (K): CA 54.753 54.753 56.448 -1.695 RESID 49 (K): CB 33.181 33.181 32.400 0.781 RESID 49 (K): H 7.204 7.204 8.343 -1.139 RESID 50 (G): N 112.262 112.262 110.531 1.731 RESID 50 (G): C 173.665 173.665 174.437 -0.772 RESID 50 (G): CA 45.138 45.138 45.545 -0.407 RESID 50 (G): H 8.363 8.363 8.953 -0.590 N HA C CA CB H RESID 3 (N): -4.732 0.544 0.247 -0.975 0.959 -0.191 RESID 4 (T): -1.399 0.047 0.130 1.312 -1.913 0.535 RESID 5 (Y): 6.307 0.358 1.254 2.018 0.725 1.196 RESID 6 (Y): 0.625 -0.423 -0.401 1.111 1.287 0.124 RESID 7 (T): 4.648 0.129 -2.120 1.101 -0.017 -0.830 RESID 8 (V): -0.700 0.077 0.910 0.829 1.037 -0.102 RESID 9 (K): 0.714 0.188 -0.663 -0.069 1.575 0.931 RESID 10 (S): -0.231 -0.209 1.813 0.813 0.772 0.136 RESID 11 (G): 6.923 ----- 0.449 -0.386 ----- 0.642 RESID 12 (D): 1.923 0.186 0.559 0.959 1.781 -0.768 RESID 13 (T): -7.362 0.056 -0.336 -1.718 0.019 -0.649 RESID 14 (L): -2.335 0.037 -0.368 -1.128 0.338 0.411 RESID 15 (N): 0.208 -0.301 0.539 0.987 1.196 -0.282 RESID 16 (K): -0.234 -0.109 0.485 1.454 1.122 0.086 RESID 17 (I): 5.795 -0.434 0.009 1.155 0.973 0.209 RESID 18 (A): -0.874 -0.041 0.713 0.450 -0.236 0.260 RESID 19 (A): -1.970 0.139 1.660 0.565 -0.313 -0.077 RESID 20 (Q): -0.011 -0.130 0.284 0.300 -0.546 0.511 RESID 21 (Y): 0.301 -0.350 -0.140 4.883 1.012 0.853 RESID 22 (G): 2.298 ----- 0.927 2.122 ----- 0.409 RESID 23 (V): -4.474 0.296 0.189 -1.721 -1.202 -0.159 RESID 24 (S): -0.127 -0.156 0.296 0.174 1.028 -0.441 RESID 25 (V): -4.534 -0.334 0.628 0.790 -0.306 -0.044 RESID 26 (A): -0.873 0.022 2.125 -0.487 -0.119 0.495 RESID 27 (N): 1.675 -0.326 -1.487 0.025 -0.682 0.165 RESID 28 (L): -1.034 0.140 2.218 1.153 0.803 0.057 RESID 29 (R): -1.224 0.014 0.254 1.764 0.432 0.278 RESID 30 (S): 0.448 0.012 2.931 0.327 -0.112 0.748 RESID 31 (W): 0.727 -0.056 0.706 1.272 1.124 1.882 RESID 32 (N): -9.360 0.225 -2.723 -1.132 2.626 -0.420 RESID 33 (G): 2.389 ----- 0.943 1.518 ----- -0.310 RESID 34 (I): 3.692 -0.316 -0.109 1.904 0.522 0.348 RESID 35 (S): 4.529 0.141 -0.637 -1.155 0.077 0.093 RESID 36 (G): 7.303 ----- -1.097 1.109 ----- 0.025 RESID 37 (D): 3.448 0.367 -0.793 -1.605 1.364 0.306 RESID 38 (L): 3.907 -0.536 -0.037 2.052 0.673 0.172 RESID 39 (I): -5.595 0.649 0.468 -1.704 1.522 0.062 RESID 40 (F): -4.623 0.121 1.261 0.317 1.603 0.567 RESID 41 (V): -0.058 -0.846 -0.087 1.493 0.102 0.088 RESID 42 (G): 1.272 ----- 0.351 -0.132 ----- -0.119 RESID 43 (Q): 3.089 -0.235 -0.257 1.713 -0.688 0.571 RESID 44 (K): -1.020 0.210 0.190 0.013 0.758 0.254 RESID 45 (L): 0.732 -0.266 1.191 1.295 1.214 0.581 RESID 46 (I): 1.230 -0.471 1.238 0.199 1.446 0.825 RESID 47 (V): -8.284 0.100 0.671 -0.352 -2.509 -0.638 RESID 48 (K): -7.802 -0.429 -1.273 3.152 1.853 -0.812 RESID 49 (K): 1.027 -0.214 -1.021 -1.695 0.781 -1.139 RESID 50 (G): 1.731 ----- -0.772 -0.407 ----- -0.590 DATA CS_STAT_INFO N RMS: 3.823 ppm Count: 49 Average Difference: 0.126 +/- 3.861 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 55 Average Difference: 0.003 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.078 ppm Count: 49 Average Difference: -0.234 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.421 ppm Count: 49 Average Difference: -0.517 +/- 1.337 ppm DATA CS_STAT_INFO CB RMS: 1.128 ppm Count: 43 Average Difference: -0.536 +/- 1.005 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 49 Average Difference: -0.125 +/- 0.563 ppm