For BMRB entry 18410: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.803 4.803 4.653 0.150 RESID 4 (Y): HA 4.534 4.534 4.633 -0.099 RESID 5 (L): HA 4.222 4.222 3.867 0.355 RESID 6 (C): HA 4.211 4.211 4.151 0.060 RESID 7 (I): HA 3.890 3.890 4.105 -0.215 RESID 8 (A): HA 4.105 4.105 4.171 -0.066 RESID 9 (V): HA 3.777 3.777 3.775 0.002 RESID 10 (A): HA 4.132 4.132 3.953 0.179 RESID 11 (A): HA 4.241 4.241 3.856 0.385 RESID 13 (A): HA 4.273 4.273 4.339 -0.066 RESID 15 (T): HA 4.210 4.210 4.066 0.144 RESID 17 (Y): HA 4.283 4.283 4.451 -0.168 RESID 18 (F): HA 4.256 4.256 4.696 -0.440 RESID 19 (L): HA 4.050 4.050 4.017 0.033 RESID 20 (F): HA 4.422 4.422 4.060 0.362 RESID 21 (S): HA 4.154 4.154 4.278 -0.124 RESID 22 (W): HA 4.574 4.574 4.763 -0.189 RESID 23 (K): HA 4.163 4.163 3.981 0.182 N HA C CA CB H RESID 4 (Y): ----- -0.099 ----- ----- ----- ----- RESID 5 (L): ----- 0.355 ----- ----- ----- ----- RESID 6 (C): ----- 0.060 ----- ----- ----- ----- RESID 7 (I): ----- -0.215 ----- ----- ----- ----- RESID 8 (A): ----- -0.066 ----- ----- ----- ----- RESID 9 (V): ----- 0.002 ----- ----- ----- ----- RESID 10 (A): ----- 0.179 ----- ----- ----- ----- RESID 11 (A): ----- 0.385 ----- ----- ----- ----- RESID 13 (A): ----- -0.066 ----- ----- ----- ----- RESID 15 (T): ----- 0.144 ----- ----- ----- ----- RESID 17 (Y): ----- -0.168 ----- ----- ----- ----- RESID 18 (F): ----- -0.440 ----- ----- ----- ----- RESID 19 (L): ----- 0.033 ----- ----- ----- ----- RESID 20 (F): ----- 0.362 ----- ----- ----- ----- RESID 21 (S): ----- -0.124 ----- ----- ----- ----- RESID 22 (W): ----- -0.189 ----- ----- ----- ----- RESID 23 (K): ----- 0.182 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 18 Average Difference: -0.027 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.803 4.803 5.020 -0.217 RESID 4 (Y): HA 4.534 4.534 4.165 0.369 RESID 5 (L): HA 4.222 4.222 3.669 0.553 RESID 6 (C): HA 4.211 4.211 4.558 -0.347 RESID 7 (I): HA 3.890 3.890 3.642 0.248 RESID 8 (A): HA 4.105 4.105 3.930 0.175 RESID 9 (V): HA 3.777 3.777 3.650 0.127 RESID 10 (A): HA 4.132 4.132 3.940 0.192 RESID 11 (A): HA 4.241 4.241 3.998 0.243 RESID 13 (A): HA 4.273 4.273 4.333 -0.060 RESID 15 (T): HA 4.210 4.210 4.389 -0.179 RESID 17 (Y): HA 4.283 4.283 4.415 -0.132 RESID 18 (F): HA 4.256 4.256 3.943 0.313 RESID 19 (L): HA 4.050 4.050 4.079 -0.029 RESID 20 (F): HA 4.422 4.422 4.174 0.248 RESID 21 (S): HA 4.154 4.154 4.353 -0.199 RESID 22 (W): HA 4.574 4.574 4.792 -0.218 RESID 23 (K): HA 4.163 4.163 4.663 -0.500 N HA C CA CB H RESID 4 (Y): ----- 0.369 ----- ----- ----- ----- RESID 5 (L): ----- 0.553 ----- ----- ----- ----- RESID 6 (C): ----- -0.347 ----- ----- ----- ----- RESID 7 (I): ----- 0.248 ----- ----- ----- ----- RESID 8 (A): ----- 0.175 ----- ----- ----- ----- RESID 9 (V): ----- 0.127 ----- ----- ----- ----- RESID 10 (A): ----- 0.192 ----- ----- ----- ----- RESID 11 (A): ----- 0.243 ----- ----- ----- ----- RESID 13 (A): ----- -0.060 ----- ----- ----- ----- RESID 15 (T): ----- -0.179 ----- ----- ----- ----- RESID 17 (Y): ----- -0.132 ----- ----- ----- ----- RESID 18 (F): ----- 0.313 ----- ----- ----- ----- RESID 19 (L): ----- -0.029 ----- ----- ----- ----- RESID 20 (F): ----- 0.248 ----- ----- ----- ----- RESID 21 (S): ----- -0.199 ----- ----- ----- ----- RESID 22 (W): ----- -0.218 ----- ----- ----- ----- RESID 23 (K): ----- -0.500 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 18 Average Difference: -0.033 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.803 4.803 5.427 -0.624 RESID 4 (Y): HA 4.534 4.534 4.146 0.388 RESID 5 (L): HA 4.222 4.222 3.635 0.587 RESID 6 (C): HA 4.211 4.211 4.097 0.114 RESID 7 (I): HA 3.890 3.890 3.679 0.211 RESID 8 (A): HA 4.105 4.105 3.920 0.185 RESID 9 (V): HA 3.777 3.777 3.620 0.157 RESID 10 (A): HA 4.132 4.132 4.055 0.077 RESID 11 (A): HA 4.241 4.241 3.909 0.332 RESID 13 (A): HA 4.273 4.273 4.270 0.003 RESID 15 (T): HA 4.210 4.210 4.120 0.090 RESID 17 (Y): HA 4.283 4.283 4.278 0.005 RESID 18 (F): HA 4.256 4.256 4.770 -0.514 RESID 19 (L): HA 4.050 4.050 3.865 0.185 RESID 20 (F): HA 4.422 4.422 4.184 0.238 RESID 21 (S): HA 4.154 4.154 4.237 -0.083 RESID 22 (W): HA 4.574 4.574 4.678 -0.104 RESID 23 (K): HA 4.163 4.163 4.647 -0.484 N HA C CA CB H RESID 4 (Y): ----- 0.388 ----- ----- ----- ----- RESID 5 (L): ----- 0.587 ----- ----- ----- ----- RESID 6 (C): ----- 0.114 ----- ----- ----- ----- RESID 7 (I): ----- 0.211 ----- ----- ----- ----- RESID 8 (A): ----- 0.185 ----- ----- ----- ----- RESID 9 (V): ----- 0.157 ----- ----- ----- ----- RESID 10 (A): ----- 0.077 ----- ----- ----- ----- RESID 11 (A): ----- 0.332 ----- ----- ----- ----- RESID 13 (A): ----- 0.003 ----- ----- ----- ----- RESID 15 (T): ----- 0.090 ----- ----- ----- ----- RESID 17 (Y): ----- 0.005 ----- ----- ----- ----- RESID 18 (F): ----- -0.514 ----- ----- ----- ----- RESID 19 (L): ----- 0.185 ----- ----- ----- ----- RESID 20 (F): ----- 0.238 ----- ----- ----- ----- RESID 21 (S): ----- -0.083 ----- ----- ----- ----- RESID 22 (W): ----- -0.104 ----- ----- ----- ----- RESID 23 (K): ----- -0.484 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 18 Average Difference: -0.042 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.803 4.803 4.557 0.246 RESID 4 (Y): HA 4.534 4.534 4.391 0.143 RESID 5 (L): HA 4.222 4.222 4.777 -0.555 RESID 6 (C): HA 4.211 4.211 4.633 -0.422 RESID 7 (I): HA 3.890 3.890 4.184 -0.294 RESID 8 (A): HA 4.105 4.105 4.351 -0.246 RESID 9 (V): HA 3.777 3.777 3.681 0.096 RESID 10 (A): HA 4.132 4.132 4.047 0.085 RESID 11 (A): HA 4.241 4.241 3.939 0.302 RESID 13 (A): HA 4.273 4.273 4.257 0.016 RESID 15 (T): HA 4.210 4.210 4.021 0.189 RESID 17 (Y): HA 4.283 4.283 4.575 -0.292 RESID 18 (F): HA 4.256 4.256 4.587 -0.331 RESID 19 (L): HA 4.050 4.050 4.151 -0.101 RESID 20 (F): HA 4.422 4.422 4.194 0.228 RESID 21 (S): HA 4.154 4.154 4.398 -0.244 RESID 22 (W): HA 4.574 4.574 4.793 -0.219 RESID 23 (K): HA 4.163 4.163 4.583 -0.420 N HA C CA CB H RESID 4 (Y): ----- 0.143 ----- ----- ----- ----- RESID 5 (L): ----- -0.555 ----- ----- ----- ----- RESID 6 (C): ----- -0.422 ----- ----- ----- ----- RESID 7 (I): ----- -0.294 ----- ----- ----- ----- RESID 8 (A): ----- -0.246 ----- ----- ----- ----- RESID 9 (V): ----- 0.096 ----- ----- ----- ----- RESID 10 (A): ----- 0.085 ----- ----- ----- ----- RESID 11 (A): ----- 0.302 ----- ----- ----- ----- RESID 13 (A): ----- 0.016 ----- ----- ----- ----- RESID 15 (T): ----- 0.189 ----- ----- ----- ----- RESID 17 (Y): ----- -0.292 ----- ----- ----- ----- RESID 18 (F): ----- -0.331 ----- ----- ----- ----- RESID 19 (L): ----- -0.101 ----- ----- ----- ----- RESID 20 (F): ----- 0.228 ----- ----- ----- ----- RESID 21 (S): ----- -0.244 ----- ----- ----- ----- RESID 22 (W): ----- -0.219 ----- ----- ----- ----- RESID 23 (K): ----- -0.420 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 18 Average Difference: 0.101 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.803 4.803 4.596 0.207 RESID 4 (Y): HA 4.534 4.534 4.175 0.359 RESID 5 (L): HA 4.222 4.222 4.174 0.048 RESID 6 (C): HA 4.211 4.211 4.191 0.020 RESID 7 (I): HA 3.890 3.890 3.531 0.359 RESID 8 (A): HA 4.105 4.105 3.874 0.231 RESID 9 (V): HA 3.777 3.777 3.521 0.256 RESID 10 (A): HA 4.132 4.132 3.970 0.162 RESID 11 (A): HA 4.241 4.241 4.505 -0.264 RESID 13 (A): HA 4.273 4.273 4.148 0.125 RESID 15 (T): HA 4.210 4.210 4.088 0.122 RESID 17 (Y): HA 4.283 4.283 4.880 -0.597 RESID 18 (F): HA 4.256 4.256 4.688 -0.432 RESID 19 (L): HA 4.050 4.050 3.590 0.460 RESID 20 (F): HA 4.422 4.422 4.186 0.236 RESID 21 (S): HA 4.154 4.154 4.266 -0.112 RESID 22 (W): HA 4.574 4.574 4.575 -0.002 RESID 23 (K): HA 4.163 4.163 4.235 -0.072 N HA C CA CB H RESID 4 (Y): ----- 0.359 ----- ----- ----- ----- RESID 5 (L): ----- 0.048 ----- ----- ----- ----- RESID 6 (C): ----- 0.020 ----- ----- ----- ----- RESID 7 (I): ----- 0.359 ----- ----- ----- ----- RESID 8 (A): ----- 0.231 ----- ----- ----- ----- RESID 9 (V): ----- 0.256 ----- ----- ----- ----- RESID 10 (A): ----- 0.162 ----- ----- ----- ----- RESID 11 (A): ----- -0.264 ----- ----- ----- ----- RESID 13 (A): ----- 0.125 ----- ----- ----- ----- RESID 15 (T): ----- 0.122 ----- ----- ----- ----- RESID 17 (Y): ----- -0.597 ----- ----- ----- ----- RESID 18 (F): ----- -0.432 ----- ----- ----- ----- RESID 19 (L): ----- 0.460 ----- ----- ----- ----- RESID 20 (F): ----- 0.236 ----- ----- ----- ----- RESID 21 (S): ----- -0.112 ----- ----- ----- ----- RESID 22 (W): ----- -0.002 ----- ----- ----- ----- RESID 23 (K): ----- -0.072 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 18 Average Difference: -0.061 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.803 4.803 4.556 0.247 RESID 4 (Y): HA 4.534 4.534 4.075 0.459 RESID 5 (L): HA 4.222 4.222 3.517 0.705 RESID 6 (C): HA 4.211 4.211 4.039 0.172 RESID 7 (I): HA 3.890 3.890 3.577 0.313 RESID 8 (A): HA 4.105 4.105 3.874 0.231 RESID 9 (V): HA 3.777 3.777 3.486 0.291 RESID 10 (A): HA 4.132 4.132 3.870 0.262 RESID 11 (A): HA 4.241 4.241 3.845 0.396 RESID 13 (A): HA 4.273 4.273 3.929 0.344 RESID 15 (T): HA 4.210 4.210 3.934 0.276 RESID 17 (Y): HA 4.283 4.283 4.675 -0.392 RESID 18 (F): HA 4.256 4.256 5.041 -0.785 RESID 19 (L): HA 4.050 4.050 4.165 -0.115 RESID 20 (F): HA 4.422 4.422 4.500 -0.078 RESID 21 (S): HA 4.154 4.154 4.094 0.060 RESID 22 (W): HA 4.574 4.574 4.456 0.118 RESID 23 (K): HA 4.163 4.163 4.269 -0.106 N HA C CA CB H RESID 4 (Y): ----- 0.459 ----- ----- ----- ----- RESID 5 (L): ----- 0.705 ----- ----- ----- ----- RESID 6 (C): ----- 0.172 ----- ----- ----- ----- RESID 7 (I): ----- 0.313 ----- ----- ----- ----- RESID 8 (A): ----- 0.231 ----- ----- ----- ----- RESID 9 (V): ----- 0.291 ----- ----- ----- ----- RESID 10 (A): ----- 0.262 ----- ----- ----- ----- RESID 11 (A): ----- 0.396 ----- ----- ----- ----- RESID 13 (A): ----- 0.344 ----- ----- ----- ----- RESID 15 (T): ----- 0.276 ----- ----- ----- ----- RESID 17 (Y): ----- -0.392 ----- ----- ----- ----- RESID 18 (F): ----- -0.785 ----- ----- ----- ----- RESID 19 (L): ----- -0.115 ----- ----- ----- ----- RESID 20 (F): ----- -0.078 ----- ----- ----- ----- RESID 21 (S): ----- 0.060 ----- ----- ----- ----- RESID 22 (W): ----- 0.118 ----- ----- ----- ----- RESID 23 (K): ----- -0.106 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 18 Average Difference: -0.133 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.803 4.803 4.520 0.283 RESID 4 (Y): HA 4.534 4.534 4.470 0.064 RESID 5 (L): HA 4.222 4.222 3.694 0.528 RESID 6 (C): HA 4.211 4.211 4.202 0.009 RESID 7 (I): HA 3.890 3.890 4.033 -0.143 RESID 8 (A): HA 4.105 4.105 4.155 -0.050 RESID 9 (V): HA 3.777 3.777 3.594 0.183 RESID 10 (A): HA 4.132 4.132 3.939 0.193 RESID 11 (A): HA 4.241 4.241 4.041 0.200 RESID 13 (A): HA 4.273 4.273 4.412 -0.139 RESID 15 (T): HA 4.210 4.210 4.053 0.157 RESID 17 (Y): HA 4.283 4.283 4.620 -0.337 RESID 18 (F): HA 4.256 4.256 4.349 -0.093 RESID 19 (L): HA 4.050 4.050 4.028 0.022 RESID 20 (F): HA 4.422 4.422 4.634 -0.212 RESID 21 (S): HA 4.154 4.154 4.768 -0.614 RESID 22 (W): HA 4.574 4.574 4.724 -0.150 RESID 23 (K): HA 4.163 4.163 4.078 0.085 N HA C CA CB H RESID 4 (Y): ----- 0.064 ----- ----- ----- ----- RESID 5 (L): ----- 0.528 ----- ----- ----- ----- RESID 6 (C): ----- 0.009 ----- ----- ----- ----- RESID 7 (I): ----- -0.143 ----- ----- ----- ----- RESID 8 (A): ----- -0.050 ----- ----- ----- ----- RESID 9 (V): ----- 0.183 ----- ----- ----- ----- RESID 10 (A): ----- 0.193 ----- ----- ----- ----- RESID 11 (A): ----- 0.200 ----- ----- ----- ----- RESID 13 (A): ----- -0.139 ----- ----- ----- ----- RESID 15 (T): ----- 0.157 ----- ----- ----- ----- RESID 17 (Y): ----- -0.337 ----- ----- ----- ----- RESID 18 (F): ----- -0.093 ----- ----- ----- ----- RESID 19 (L): ----- 0.022 ----- ----- ----- ----- RESID 20 (F): ----- -0.212 ----- ----- ----- ----- RESID 21 (S): ----- -0.614 ----- ----- ----- ----- RESID 22 (W): ----- -0.150 ----- ----- ----- ----- RESID 23 (K): ----- 0.085 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 18 Average Difference: 0.001 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.803 4.803 5.014 -0.211 RESID 4 (Y): HA 4.534 4.534 4.040 0.494 RESID 5 (L): HA 4.222 4.222 3.232 0.990 RESID 6 (C): HA 4.211 4.211 4.080 0.131 RESID 7 (I): HA 3.890 3.890 3.930 -0.040 RESID 8 (A): HA 4.105 4.105 4.046 0.059 RESID 9 (V): HA 3.777 3.777 3.563 0.214 RESID 10 (A): HA 4.132 4.132 3.984 0.148 RESID 11 (A): HA 4.241 4.241 4.063 0.178 RESID 13 (A): HA 4.273 4.273 4.588 -0.315 RESID 15 (T): HA 4.210 4.210 4.376 -0.166 RESID 17 (Y): HA 4.283 4.283 4.589 -0.306 RESID 18 (F): HA 4.256 4.256 4.628 -0.372 RESID 19 (L): HA 4.050 4.050 4.240 -0.190 RESID 20 (F): HA 4.422 4.422 4.185 0.237 RESID 21 (S): HA 4.154 4.154 4.373 -0.219 RESID 22 (W): HA 4.574 4.574 4.667 -0.093 RESID 23 (K): HA 4.163 4.163 3.931 0.232 N HA C CA CB H RESID 4 (Y): ----- 0.494 ----- ----- ----- ----- RESID 5 (L): ----- 0.990 ----- ----- ----- ----- RESID 6 (C): ----- 0.131 ----- ----- ----- ----- RESID 7 (I): ----- -0.040 ----- ----- ----- ----- RESID 8 (A): ----- 0.059 ----- ----- ----- ----- RESID 9 (V): ----- 0.214 ----- ----- ----- ----- RESID 10 (A): ----- 0.148 ----- ----- ----- ----- RESID 11 (A): ----- 0.178 ----- ----- ----- ----- RESID 13 (A): ----- -0.315 ----- ----- ----- ----- RESID 15 (T): ----- -0.166 ----- ----- ----- ----- RESID 17 (Y): ----- -0.306 ----- ----- ----- ----- RESID 18 (F): ----- -0.372 ----- ----- ----- ----- RESID 19 (L): ----- -0.190 ----- ----- ----- ----- RESID 20 (F): ----- 0.237 ----- ----- ----- ----- RESID 21 (S): ----- -0.219 ----- ----- ----- ----- RESID 22 (W): ----- -0.093 ----- ----- ----- ----- RESID 23 (K): ----- 0.232 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 18 Average Difference: -0.043 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.803 4.803 4.425 0.378 RESID 4 (Y): HA 4.534 4.534 4.196 0.338 RESID 5 (L): HA 4.222 4.222 4.359 -0.137 RESID 6 (C): HA 4.211 4.211 4.595 -0.384 RESID 7 (I): HA 3.890 3.890 4.078 -0.188 RESID 8 (A): HA 4.105 4.105 4.228 -0.123 RESID 9 (V): HA 3.777 3.777 3.554 0.223 RESID 10 (A): HA 4.132 4.132 4.032 0.100 RESID 11 (A): HA 4.241 4.241 4.099 0.142 RESID 13 (A): HA 4.273 4.273 4.240 0.033 RESID 15 (T): HA 4.210 4.210 4.035 0.175 RESID 17 (Y): HA 4.283 4.283 4.725 -0.442 RESID 18 (F): HA 4.256 4.256 4.374 -0.118 RESID 19 (L): HA 4.050 4.050 3.037 1.013 RESID 20 (F): HA 4.422 4.422 4.207 0.215 RESID 21 (S): HA 4.154 4.154 4.289 -0.135 RESID 22 (W): HA 4.574 4.574 4.579 -0.005 RESID 23 (K): HA 4.163 4.163 4.451 -0.288 N HA C CA CB H RESID 4 (Y): ----- 0.338 ----- ----- ----- ----- RESID 5 (L): ----- -0.137 ----- ----- ----- ----- RESID 6 (C): ----- -0.384 ----- ----- ----- ----- RESID 7 (I): ----- -0.188 ----- ----- ----- ----- RESID 8 (A): ----- -0.123 ----- ----- ----- ----- RESID 9 (V): ----- 0.223 ----- ----- ----- ----- RESID 10 (A): ----- 0.100 ----- ----- ----- ----- RESID 11 (A): ----- 0.142 ----- ----- ----- ----- RESID 13 (A): ----- 0.033 ----- ----- ----- ----- RESID 15 (T): ----- 0.175 ----- ----- ----- ----- RESID 17 (Y): ----- -0.442 ----- ----- ----- ----- RESID 18 (F): ----- -0.118 ----- ----- ----- ----- RESID 19 (L): ----- 1.013 ----- ----- ----- ----- RESID 20 (F): ----- 0.215 ----- ----- ----- ----- RESID 21 (S): ----- -0.135 ----- ----- ----- ----- RESID 22 (W): ----- -0.005 ----- ----- ----- ----- RESID 23 (K): ----- -0.288 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 18 Average Difference: -0.044 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.803 4.803 4.631 0.172 RESID 4 (Y): HA 4.534 4.534 4.234 0.300 RESID 5 (L): HA 4.222 4.222 4.369 -0.147 RESID 6 (C): HA 4.211 4.211 3.912 0.299 RESID 7 (I): HA 3.890 3.890 3.632 0.258 RESID 8 (A): HA 4.105 4.105 4.099 0.006 RESID 9 (V): HA 3.777 3.777 3.550 0.227 RESID 10 (A): HA 4.132 4.132 3.925 0.207 RESID 11 (A): HA 4.241 4.241 3.894 0.347 RESID 13 (A): HA 4.273 4.273 4.322 -0.049 RESID 15 (T): HA 4.210 4.210 4.476 -0.266 RESID 17 (Y): HA 4.283 4.283 4.534 -0.251 RESID 18 (F): HA 4.256 4.256 4.851 -0.595 RESID 19 (L): HA 4.050 4.050 4.032 0.018 RESID 20 (F): HA 4.422 4.422 4.770 -0.348 RESID 21 (S): HA 4.154 4.154 4.626 -0.472 RESID 22 (W): HA 4.574 4.574 4.647 -0.073 RESID 23 (K): HA 4.163 4.163 4.308 -0.145 N HA C CA CB H RESID 4 (Y): ----- 0.300 ----- ----- ----- ----- RESID 5 (L): ----- -0.147 ----- ----- ----- ----- RESID 6 (C): ----- 0.299 ----- ----- ----- ----- RESID 7 (I): ----- 0.258 ----- ----- ----- ----- RESID 8 (A): ----- 0.006 ----- ----- ----- ----- RESID 9 (V): ----- 0.227 ----- ----- ----- ----- RESID 10 (A): ----- 0.207 ----- ----- ----- ----- RESID 11 (A): ----- 0.347 ----- ----- ----- ----- RESID 13 (A): ----- -0.049 ----- ----- ----- ----- RESID 15 (T): ----- -0.266 ----- ----- ----- ----- RESID 17 (Y): ----- -0.251 ----- ----- ----- ----- RESID 18 (F): ----- -0.595 ----- ----- ----- ----- RESID 19 (L): ----- 0.018 ----- ----- ----- ----- RESID 20 (F): ----- -0.348 ----- ----- ----- ----- RESID 21 (S): ----- -0.472 ----- ----- ----- ----- RESID 22 (W): ----- -0.073 ----- ----- ----- ----- RESID 23 (K): ----- -0.145 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 18 Average Difference: 0.028 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.803 4.803 4.870 -0.067 RESID 4 (Y): HA 4.534 4.534 4.935 -0.401 RESID 5 (L): HA 4.222 4.222 3.803 0.419 RESID 6 (C): HA 4.211 4.211 3.979 0.232 RESID 7 (I): HA 3.890 3.890 3.823 0.067 RESID 8 (A): HA 4.105 4.105 4.014 0.091 RESID 9 (V): HA 3.777 3.777 3.608 0.169 RESID 10 (A): HA 4.132 4.132 3.972 0.160 RESID 11 (A): HA 4.241 4.241 3.962 0.279 RESID 13 (A): HA 4.273 4.273 4.185 0.088 RESID 15 (T): HA 4.210 4.210 4.020 0.190 RESID 17 (Y): HA 4.283 4.283 4.474 -0.191 RESID 18 (F): HA 4.256 4.256 4.234 0.022 RESID 19 (L): HA 4.050 4.050 3.914 0.136 RESID 20 (F): HA 4.422 4.422 4.447 -0.025 RESID 21 (S): HA 4.154 4.154 4.700 -0.546 RESID 22 (W): HA 4.574 4.574 4.920 -0.346 RESID 23 (K): HA 4.163 4.163 4.460 -0.297 N HA C CA CB H RESID 4 (Y): ----- -0.401 ----- ----- ----- ----- RESID 5 (L): ----- 0.419 ----- ----- ----- ----- RESID 6 (C): ----- 0.232 ----- ----- ----- ----- RESID 7 (I): ----- 0.067 ----- ----- ----- ----- RESID 8 (A): ----- 0.091 ----- ----- ----- ----- RESID 9 (V): ----- 0.169 ----- ----- ----- ----- RESID 10 (A): ----- 0.160 ----- ----- ----- ----- RESID 11 (A): ----- 0.279 ----- ----- ----- ----- RESID 13 (A): ----- 0.088 ----- ----- ----- ----- RESID 15 (T): ----- 0.190 ----- ----- ----- ----- RESID 17 (Y): ----- -0.191 ----- ----- ----- ----- RESID 18 (F): ----- 0.022 ----- ----- ----- ----- RESID 19 (L): ----- 0.136 ----- ----- ----- ----- RESID 20 (F): ----- -0.025 ----- ----- ----- ----- RESID 21 (S): ----- -0.546 ----- ----- ----- ----- RESID 22 (W): ----- -0.346 ----- ----- ----- ----- RESID 23 (K): ----- -0.297 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 18 Average Difference: 0.001 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.803 4.803 4.549 0.254 RESID 4 (Y): HA 4.534 4.534 4.818 -0.284 RESID 5 (L): HA 4.222 4.222 3.788 0.434 RESID 6 (C): HA 4.211 4.211 4.502 -0.291 RESID 7 (I): HA 3.890 3.890 4.181 -0.291 RESID 8 (A): HA 4.105 4.105 4.055 0.050 RESID 9 (V): HA 3.777 3.777 3.698 0.079 RESID 10 (A): HA 4.132 4.132 4.073 0.059 RESID 11 (A): HA 4.241 4.241 3.987 0.254 RESID 13 (A): HA 4.273 4.273 4.628 -0.355 RESID 15 (T): HA 4.210 4.210 4.116 0.094 RESID 17 (Y): HA 4.283 4.283 4.148 0.135 RESID 18 (F): HA 4.256 4.256 4.830 -0.574 RESID 19 (L): HA 4.050 4.050 3.719 0.331 RESID 20 (F): HA 4.422 4.422 4.549 -0.127 RESID 21 (S): HA 4.154 4.154 4.592 -0.438 RESID 22 (W): HA 4.574 4.574 4.479 0.095 RESID 23 (K): HA 4.163 4.163 4.176 -0.013 N HA C CA CB H RESID 4 (Y): ----- -0.284 ----- ----- ----- ----- RESID 5 (L): ----- 0.434 ----- ----- ----- ----- RESID 6 (C): ----- -0.291 ----- ----- ----- ----- RESID 7 (I): ----- -0.291 ----- ----- ----- ----- RESID 8 (A): ----- 0.050 ----- ----- ----- ----- RESID 9 (V): ----- 0.079 ----- ----- ----- ----- RESID 10 (A): ----- 0.059 ----- ----- ----- ----- RESID 11 (A): ----- 0.254 ----- ----- ----- ----- RESID 13 (A): ----- -0.355 ----- ----- ----- ----- RESID 15 (T): ----- 0.094 ----- ----- ----- ----- RESID 17 (Y): ----- 0.135 ----- ----- ----- ----- RESID 18 (F): ----- -0.574 ----- ----- ----- ----- RESID 19 (L): ----- 0.331 ----- ----- ----- ----- RESID 20 (F): ----- -0.127 ----- ----- ----- ----- RESID 21 (S): ----- -0.438 ----- ----- ----- ----- RESID 22 (W): ----- 0.095 ----- ----- ----- ----- RESID 23 (K): ----- -0.013 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 18 Average Difference: 0.033 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.803 4.803 4.810 -0.007 RESID 4 (Y): HA 4.534 4.534 4.125 0.409 RESID 5 (L): HA 4.222 4.222 3.899 0.323 RESID 6 (C): HA 4.211 4.211 4.540 -0.329 RESID 7 (I): HA 3.890 3.890 3.619 0.271 RESID 8 (A): HA 4.105 4.105 4.039 0.066 RESID 9 (V): HA 3.777 3.777 3.616 0.161 RESID 10 (A): HA 4.132 4.132 3.923 0.209 RESID 11 (A): HA 4.241 4.241 4.024 0.217 RESID 13 (A): HA 4.273 4.273 4.362 -0.089 RESID 15 (T): HA 4.210 4.210 4.164 0.046 RESID 17 (Y): HA 4.283 4.283 4.676 -0.393 RESID 18 (F): HA 4.256 4.256 4.535 -0.279 RESID 19 (L): HA 4.050 4.050 4.043 0.007 RESID 20 (F): HA 4.422 4.422 4.906 -0.484 RESID 21 (S): HA 4.154 4.154 4.641 -0.487 RESID 22 (W): HA 4.574 4.574 4.476 0.098 RESID 23 (K): HA 4.163 4.163 4.807 -0.644 N HA C CA CB H RESID 4 (Y): ----- 0.409 ----- ----- ----- ----- RESID 5 (L): ----- 0.323 ----- ----- ----- ----- RESID 6 (C): ----- -0.329 ----- ----- ----- ----- RESID 7 (I): ----- 0.271 ----- ----- ----- ----- RESID 8 (A): ----- 0.066 ----- ----- ----- ----- RESID 9 (V): ----- 0.161 ----- ----- ----- ----- RESID 10 (A): ----- 0.209 ----- ----- ----- ----- RESID 11 (A): ----- 0.217 ----- ----- ----- ----- RESID 13 (A): ----- -0.089 ----- ----- ----- ----- RESID 15 (T): ----- 0.046 ----- ----- ----- ----- RESID 17 (Y): ----- -0.393 ----- ----- ----- ----- RESID 18 (F): ----- -0.279 ----- ----- ----- ----- RESID 19 (L): ----- 0.007 ----- ----- ----- ----- RESID 20 (F): ----- -0.484 ----- ----- ----- ----- RESID 21 (S): ----- -0.487 ----- ----- ----- ----- RESID 22 (W): ----- 0.098 ----- ----- ----- ----- RESID 23 (K): ----- -0.644 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 18 Average Difference: 0.050 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.803 4.803 4.526 0.277 RESID 4 (Y): HA 4.534 4.534 3.926 0.608 RESID 5 (L): HA 4.222 4.222 3.673 0.549 RESID 6 (C): HA 4.211 4.211 4.482 -0.271 RESID 7 (I): HA 3.890 3.890 4.157 -0.267 RESID 8 (A): HA 4.105 4.105 4.211 -0.106 RESID 9 (V): HA 3.777 3.777 3.595 0.182 RESID 10 (A): HA 4.132 4.132 3.974 0.158 RESID 11 (A): HA 4.241 4.241 3.870 0.371 RESID 13 (A): HA 4.273 4.273 4.398 -0.125 RESID 15 (T): HA 4.210 4.210 4.482 -0.272 RESID 17 (Y): HA 4.283 4.283 4.617 -0.334 RESID 18 (F): HA 4.256 4.256 4.742 -0.486 RESID 19 (L): HA 4.050 4.050 4.097 -0.047 RESID 20 (F): HA 4.422 4.422 4.704 -0.282 RESID 21 (S): HA 4.154 4.154 4.556 -0.402 RESID 22 (W): HA 4.574 4.574 4.428 0.146 RESID 23 (K): HA 4.163 4.163 4.368 -0.205 N HA C CA CB H RESID 4 (Y): ----- 0.608 ----- ----- ----- ----- RESID 5 (L): ----- 0.549 ----- ----- ----- ----- RESID 6 (C): ----- -0.271 ----- ----- ----- ----- RESID 7 (I): ----- -0.267 ----- ----- ----- ----- RESID 8 (A): ----- -0.106 ----- ----- ----- ----- RESID 9 (V): ----- 0.182 ----- ----- ----- ----- RESID 10 (A): ----- 0.158 ----- ----- ----- ----- RESID 11 (A): ----- 0.371 ----- ----- ----- ----- RESID 13 (A): ----- -0.125 ----- ----- ----- ----- RESID 15 (T): ----- -0.272 ----- ----- ----- ----- RESID 17 (Y): ----- -0.334 ----- ----- ----- ----- RESID 18 (F): ----- -0.486 ----- ----- ----- ----- RESID 19 (L): ----- -0.047 ----- ----- ----- ----- RESID 20 (F): ----- -0.282 ----- ----- ----- ----- RESID 21 (S): ----- -0.402 ----- ----- ----- ----- RESID 22 (W): ----- 0.146 ----- ----- ----- ----- RESID 23 (K): ----- -0.205 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 18 Average Difference: 0.028 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.803 4.803 4.760 0.043 RESID 4 (Y): HA 4.534 4.534 4.710 -0.176 RESID 5 (L): HA 4.222 4.222 4.685 -0.463 RESID 6 (C): HA 4.211 4.211 4.197 0.014 RESID 7 (I): HA 3.890 3.890 3.523 0.367 RESID 8 (A): HA 4.105 4.105 4.147 -0.042 RESID 9 (V): HA 3.777 3.777 3.555 0.222 RESID 10 (A): HA 4.132 4.132 3.911 0.221 RESID 11 (A): HA 4.241 4.241 4.015 0.226 RESID 13 (A): HA 4.273 4.273 4.378 -0.105 RESID 15 (T): HA 4.210 4.210 3.979 0.231 RESID 17 (Y): HA 4.283 4.283 4.714 -0.431 RESID 18 (F): HA 4.256 4.256 4.718 -0.462 RESID 19 (L): HA 4.050 4.050 4.066 -0.016 RESID 20 (F): HA 4.422 4.422 4.443 -0.021 RESID 21 (S): HA 4.154 4.154 4.246 -0.092 RESID 22 (W): HA 4.574 4.574 4.450 0.124 RESID 23 (K): HA 4.163 4.163 4.168 -0.005 N HA C CA CB H RESID 4 (Y): ----- -0.176 ----- ----- ----- ----- RESID 5 (L): ----- -0.463 ----- ----- ----- ----- RESID 6 (C): ----- 0.014 ----- ----- ----- ----- RESID 7 (I): ----- 0.367 ----- ----- ----- ----- RESID 8 (A): ----- -0.042 ----- ----- ----- ----- RESID 9 (V): ----- 0.222 ----- ----- ----- ----- RESID 10 (A): ----- 0.221 ----- ----- ----- ----- RESID 11 (A): ----- 0.226 ----- ----- ----- ----- RESID 13 (A): ----- -0.105 ----- ----- ----- ----- RESID 15 (T): ----- 0.231 ----- ----- ----- ----- RESID 17 (Y): ----- -0.431 ----- ----- ----- ----- RESID 18 (F): ----- -0.462 ----- ----- ----- ----- RESID 19 (L): ----- -0.016 ----- ----- ----- ----- RESID 20 (F): ----- -0.021 ----- ----- ----- ----- RESID 21 (S): ----- -0.092 ----- ----- ----- ----- RESID 22 (W): ----- 0.124 ----- ----- ----- ----- RESID 23 (K): ----- -0.005 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 18 Average Difference: 0.020 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.803 4.803 5.002 -0.199 RESID 4 (Y): HA 4.534 4.534 4.195 0.339 RESID 5 (L): HA 4.222 4.222 4.311 -0.089 RESID 6 (C): HA 4.211 4.211 4.488 -0.277 RESID 7 (I): HA 3.890 3.890 3.557 0.333 RESID 8 (A): HA 4.105 4.105 4.116 -0.011 RESID 9 (V): HA 3.777 3.777 3.618 0.159 RESID 10 (A): HA 4.132 4.132 3.907 0.225 RESID 11 (A): HA 4.241 4.241 4.078 0.163 RESID 13 (A): HA 4.273 4.273 4.506 -0.233 RESID 15 (T): HA 4.210 4.210 4.195 0.015 RESID 17 (Y): HA 4.283 4.283 4.773 -0.490 RESID 18 (F): HA 4.256 4.256 4.739 -0.483 RESID 19 (L): HA 4.050 4.050 4.033 0.017 RESID 20 (F): HA 4.422 4.422 4.570 -0.148 RESID 21 (S): HA 4.154 4.154 4.426 -0.272 RESID 22 (W): HA 4.574 4.574 4.645 -0.071 RESID 23 (K): HA 4.163 4.163 4.536 -0.373 N HA C CA CB H RESID 4 (Y): ----- 0.339 ----- ----- ----- ----- RESID 5 (L): ----- -0.089 ----- ----- ----- ----- RESID 6 (C): ----- -0.277 ----- ----- ----- ----- RESID 7 (I): ----- 0.333 ----- ----- ----- ----- RESID 8 (A): ----- -0.011 ----- ----- ----- ----- RESID 9 (V): ----- 0.159 ----- ----- ----- ----- RESID 10 (A): ----- 0.225 ----- ----- ----- ----- RESID 11 (A): ----- 0.163 ----- ----- ----- ----- RESID 13 (A): ----- -0.233 ----- ----- ----- ----- RESID 15 (T): ----- 0.015 ----- ----- ----- ----- RESID 17 (Y): ----- -0.490 ----- ----- ----- ----- RESID 18 (F): ----- -0.483 ----- ----- ----- ----- RESID 19 (L): ----- 0.017 ----- ----- ----- ----- RESID 20 (F): ----- -0.148 ----- ----- ----- ----- RESID 21 (S): ----- -0.272 ----- ----- ----- ----- RESID 22 (W): ----- -0.071 ----- ----- ----- ----- RESID 23 (K): ----- -0.373 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 18 Average Difference: 0.077 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.803 4.803 4.517 0.286 RESID 4 (Y): HA 4.534 4.534 4.783 -0.249 RESID 5 (L): HA 4.222 4.222 4.477 -0.255 RESID 6 (C): HA 4.211 4.211 4.756 -0.545 RESID 7 (I): HA 3.890 3.890 4.131 -0.241 RESID 8 (A): HA 4.105 4.105 4.098 0.007 RESID 9 (V): HA 3.777 3.777 3.656 0.121 RESID 10 (A): HA 4.132 4.132 4.001 0.131 RESID 11 (A): HA 4.241 4.241 3.895 0.346 RESID 13 (A): HA 4.273 4.273 4.042 0.231 RESID 15 (T): HA 4.210 4.210 4.193 0.017 RESID 17 (Y): HA 4.283 4.283 4.142 0.141 RESID 18 (F): HA 4.256 4.256 4.564 -0.308 RESID 19 (L): HA 4.050 4.050 4.218 -0.168 RESID 20 (F): HA 4.422 4.422 4.251 0.171 RESID 21 (S): HA 4.154 4.154 4.380 -0.226 RESID 22 (W): HA 4.574 4.574 4.293 0.281 RESID 23 (K): HA 4.163 4.163 3.952 0.211 N HA C CA CB H RESID 4 (Y): ----- -0.249 ----- ----- ----- ----- RESID 5 (L): ----- -0.255 ----- ----- ----- ----- RESID 6 (C): ----- -0.545 ----- ----- ----- ----- RESID 7 (I): ----- -0.241 ----- ----- ----- ----- RESID 8 (A): ----- 0.007 ----- ----- ----- ----- RESID 9 (V): ----- 0.121 ----- ----- ----- ----- RESID 10 (A): ----- 0.131 ----- ----- ----- ----- RESID 11 (A): ----- 0.346 ----- ----- ----- ----- RESID 13 (A): ----- 0.231 ----- ----- ----- ----- RESID 15 (T): ----- 0.017 ----- ----- ----- ----- RESID 17 (Y): ----- 0.141 ----- ----- ----- ----- RESID 18 (F): ----- -0.308 ----- ----- ----- ----- RESID 19 (L): ----- -0.168 ----- ----- ----- ----- RESID 20 (F): ----- 0.171 ----- ----- ----- ----- RESID 21 (S): ----- -0.226 ----- ----- ----- ----- RESID 22 (W): ----- 0.281 ----- ----- ----- ----- RESID 23 (K): ----- 0.211 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 18 Average Difference: 0.003 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.803 4.803 5.172 -0.369 RESID 4 (Y): HA 4.534 4.534 5.041 -0.507 RESID 5 (L): HA 4.222 4.222 4.431 -0.209 RESID 6 (C): HA 4.211 4.211 4.603 -0.392 RESID 7 (I): HA 3.890 3.890 4.159 -0.269 RESID 8 (A): HA 4.105 4.105 4.250 -0.145 RESID 9 (V): HA 3.777 3.777 3.650 0.127 RESID 10 (A): HA 4.132 4.132 4.073 0.059 RESID 11 (A): HA 4.241 4.241 3.899 0.342 RESID 13 (A): HA 4.273 4.273 4.305 -0.032 RESID 15 (T): HA 4.210 4.210 4.464 -0.254 RESID 17 (Y): HA 4.283 4.283 4.174 0.109 RESID 18 (F): HA 4.256 4.256 4.338 -0.082 RESID 19 (L): HA 4.050 4.050 3.434 0.616 RESID 20 (F): HA 4.422 4.422 4.492 -0.070 RESID 21 (S): HA 4.154 4.154 4.330 -0.176 RESID 22 (W): HA 4.574 4.574 4.510 0.064 RESID 23 (K): HA 4.163 4.163 4.148 0.015 N HA C CA CB H RESID 4 (Y): ----- -0.507 ----- ----- ----- ----- RESID 5 (L): ----- -0.209 ----- ----- ----- ----- RESID 6 (C): ----- -0.392 ----- ----- ----- ----- RESID 7 (I): ----- -0.269 ----- ----- ----- ----- RESID 8 (A): ----- -0.145 ----- ----- ----- ----- RESID 9 (V): ----- 0.127 ----- ----- ----- ----- RESID 10 (A): ----- 0.059 ----- ----- ----- ----- RESID 11 (A): ----- 0.342 ----- ----- ----- ----- RESID 13 (A): ----- -0.032 ----- ----- ----- ----- RESID 15 (T): ----- -0.254 ----- ----- ----- ----- RESID 17 (Y): ----- 0.109 ----- ----- ----- ----- RESID 18 (F): ----- -0.082 ----- ----- ----- ----- RESID 19 (L): ----- 0.616 ----- ----- ----- ----- RESID 20 (F): ----- -0.070 ----- ----- ----- ----- RESID 21 (S): ----- -0.176 ----- ----- ----- ----- RESID 22 (W): ----- 0.064 ----- ----- ----- ----- RESID 23 (K): ----- 0.015 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 18 Average Difference: 0.065 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.803 4.803 4.775 0.028 RESID 4 (Y): HA 4.534 4.534 4.889 -0.355 RESID 5 (L): HA 4.222 4.222 4.423 -0.202 RESID 6 (C): HA 4.211 4.211 4.609 -0.398 RESID 7 (I): HA 3.890 3.890 4.080 -0.190 RESID 8 (A): HA 4.105 4.105 3.943 0.162 RESID 9 (V): HA 3.777 3.777 3.757 0.020 RESID 10 (A): HA 4.132 4.132 4.018 0.114 RESID 11 (A): HA 4.241 4.241 4.047 0.194 RESID 13 (A): HA 4.273 4.273 4.802 -0.529 RESID 15 (T): HA 4.210 4.210 4.452 -0.242 RESID 17 (Y): HA 4.283 4.283 4.719 -0.436 RESID 18 (F): HA 4.256 4.256 4.779 -0.523 RESID 19 (L): HA 4.050 4.050 4.192 -0.142 RESID 20 (F): HA 4.422 4.422 4.156 0.266 RESID 21 (S): HA 4.154 4.154 4.584 -0.430 RESID 22 (W): HA 4.574 4.574 4.571 0.003 RESID 23 (K): HA 4.163 4.163 4.252 -0.089 N HA C CA CB H RESID 4 (Y): ----- -0.355 ----- ----- ----- ----- RESID 5 (L): ----- -0.202 ----- ----- ----- ----- RESID 6 (C): ----- -0.398 ----- ----- ----- ----- RESID 7 (I): ----- -0.190 ----- ----- ----- ----- RESID 8 (A): ----- 0.162 ----- ----- ----- ----- RESID 9 (V): ----- 0.020 ----- ----- ----- ----- RESID 10 (A): ----- 0.114 ----- ----- ----- ----- RESID 11 (A): ----- 0.194 ----- ----- ----- ----- RESID 13 (A): ----- -0.529 ----- ----- ----- ----- RESID 15 (T): ----- -0.242 ----- ----- ----- ----- RESID 17 (Y): ----- -0.436 ----- ----- ----- ----- RESID 18 (F): ----- -0.523 ----- ----- ----- ----- RESID 19 (L): ----- -0.142 ----- ----- ----- ----- RESID 20 (F): ----- 0.266 ----- ----- ----- ----- RESID 21 (S): ----- -0.430 ----- ----- ----- ----- RESID 22 (W): ----- 0.003 ----- ----- ----- ----- RESID 23 (K): ----- -0.089 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 18 Average Difference: 0.153 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.803 4.803 5.380 -0.577 RESID 4 (Y): HA 4.534 4.534 5.033 -0.499 RESID 5 (L): HA 4.222 4.222 4.470 -0.248 RESID 6 (C): HA 4.211 4.211 4.320 -0.109 RESID 7 (I): HA 3.890 3.890 3.533 0.357 RESID 8 (A): HA 4.105 4.105 3.961 0.144 RESID 9 (V): HA 3.777 3.777 3.516 0.261 RESID 10 (A): HA 4.132 4.132 3.836 0.296 RESID 11 (A): HA 4.241 4.241 3.938 0.303 RESID 13 (A): HA 4.273 4.273 4.272 0.001 RESID 15 (T): HA 4.210 4.210 4.063 0.147 RESID 17 (Y): HA 4.283 4.283 4.138 0.145 RESID 18 (F): HA 4.256 4.256 4.637 -0.381 RESID 19 (L): HA 4.050 4.050 4.290 -0.240 RESID 20 (F): HA 4.422 4.422 4.505 -0.083 RESID 21 (S): HA 4.154 4.154 4.551 -0.397 RESID 22 (W): HA 4.574 4.574 4.687 -0.113 RESID 23 (K): HA 4.163 4.163 4.631 -0.468 N HA C CA CB H RESID 4 (Y): ----- -0.499 ----- ----- ----- ----- RESID 5 (L): ----- -0.248 ----- ----- ----- ----- RESID 6 (C): ----- -0.109 ----- ----- ----- ----- RESID 7 (I): ----- 0.357 ----- ----- ----- ----- RESID 8 (A): ----- 0.144 ----- ----- ----- ----- RESID 9 (V): ----- 0.261 ----- ----- ----- ----- RESID 10 (A): ----- 0.296 ----- ----- ----- ----- RESID 11 (A): ----- 0.303 ----- ----- ----- ----- RESID 13 (A): ----- 0.001 ----- ----- ----- ----- RESID 15 (T): ----- 0.147 ----- ----- ----- ----- RESID 17 (Y): ----- 0.145 ----- ----- ----- ----- RESID 18 (F): ----- -0.381 ----- ----- ----- ----- RESID 19 (L): ----- -0.240 ----- ----- ----- ----- RESID 20 (F): ----- -0.083 ----- ----- ----- ----- RESID 21 (S): ----- -0.397 ----- ----- ----- ----- RESID 22 (W): ----- -0.113 ----- ----- ----- ----- RESID 23 (K): ----- -0.468 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 18 Average Difference: 0.081 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm