data_AVS_bmrb_pdb_report_15112 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15112 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _AVS_analysis.Assembly_ID _AVS_analysis.Entity_assembly_ID _AVS_analysis.Entity_ID _AVS_analysis.Comp_index_ID _AVS_analysis.Comp_ID _AVS_analysis.Comp_overall_assignment_score _AVS_analysis.Comp_typing_score _AVS_analysis.Comp_SRO_score _AVS_analysis.Comp_1H_shifts_analysis_status _AVS_analysis.Comp_13C_shifts_analysis_status _AVS_analysis.Comp_15N_shifts_analysis_status _AVS_analysis.SRO_rule_break _AVS_analysis.SRO_rule_break_probability _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 19 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15112 1 1 1 1 47 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15112 1 1 1 1 48 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15112 1 1 1 1 73 HIS Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 15112 1 1 1 1 75 ASP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15112 1 1 1 1 122 ASP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15112 1 1 1 1 132 ASP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15112 1 1 1 1 136 ASP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15112 1 1 1 1 147 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15112 1 1 1 1 154 LYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15112 1 1 1 2 11 CU UNSUPPORTED . . . . . . . 15112 1 1 1 3 1 ZN UNSUPPORTED . . . . . . . 15112 1 stop_ loop_ _AVS_analysis.Assembly_ID _AVS_analysis.Entity_assembly_ID _AVS_analysis.Entity_ID _AVS_analysis.Comp_index_ID _AVS_analysis.Comp_ID _AVS_analysis.Atom_ID _AVS_analysis.Observed_chem_shift _AVS_analysis.Observed_chem_shift_typing _AVS_analysis.Stat_chem_shift_expected _AVS_analysis.Stat_chem_shift_std _AVS_analysis.Stat_chem_shift_chi_sqr _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 19 ILE C 174.078 . 175.82 1.95 3.7168e-01 15112 1 1 1 1 19 ILE CA 60.984 . 61.59 2.78 8.2744e-01 15112 1 1 1 1 19 ILE CB 37.580 . 38.58 2.09 6.3232e-01 15112 1 1 1 1 19 ILE CG1 26.721 . 27.65 2.32 6.8884e-01 15112 1 1 1 1 19 ILE CG2 18.558 . 17.36 1.6 4.5401e-01 15112 1 1 1 1 19 ILE CD1 15.293 . 13.41 1.91 3.2420e-01 15112 1 1 1 1 19 ILE H 8.499 . 8.26 0.71 7.3640e-01 15112 1 1 1 1 19 ILE HA 4.621 . 4.2 0.56 4.5218e-01 15112 1 1 1 1 19 ILE HB 2.856 A 1.8 0.31 6.5813e-04 15112 1 1 1 1 19 ILE HG12 1.012 . 1.3 0.4 4.7153e-01 15112 1 1 1 1 19 ILE HG13 0.514 . 1.24 0.4 6.9524e-02 15112 1 1 1 1 19 ILE HG21 0.857 . 0.8 0.29 8.4418e-01 15112 1 1 1 1 19 ILE HG22 0.857 . 0.8 0.29 8.4418e-01 15112 1 1 1 1 19 ILE HG23 0.857 . 0.8 0.29 8.4418e-01 15112 1 1 1 1 19 ILE HD11 0.674 . 0.7 0.3 9.3094e-01 15112 1 1 1 1 19 ILE HD12 0.674 . 0.7 0.3 9.3094e-01 15112 1 1 1 1 19 ILE HD13 0.674 . 0.7 0.3 9.3094e-01 15112 1 1 1 1 19 ILE N 119.730 . 121.6 4.72 6.9197e-01 15112 1 1 1 1 47 PHE C 172.748 . 175.49 2.13 1.9798e-01 15112 1 1 1 1 47 PHE CA 53.192 . 58.25 2.73 6.3919e-02 15112 1 1 1 1 47 PHE CB 40.558 . 39.95 2.04 7.6567e-01 15112 1 1 1 1 47 PHE CG 141.338 A 138.35 1.12 7.6337e-03 15112 1 1 1 1 47 PHE CD1 131.812 . 131.38 1.38 7.5425e-01 15112 1 1 1 1 47 PHE CD2 131.812 . 131.33 1.48 7.4467e-01 15112 1 1 1 1 47 PHE CE1 130.908 . 130.48 1.29 7.4005e-01 15112 1 1 1 1 47 PHE CE2 130.908 . 130.6 0.97 7.5084e-01 15112 1 1 1 1 47 PHE CZ 128.385 . 129.11 1.68 6.6607e-01 15112 1 1 1 1 47 PHE H 9.638 . 8.42 0.74 9.9775e-02 15112 1 1 1 1 47 PHE HA 5.807 . 4.62 0.58 4.0702e-02 15112 1 1 1 1 47 PHE HB2 3.597 . 2.99 0.37 1.0089e-01 15112 1 1 1 1 47 PHE HB3 2.677 . 2.97 0.38 4.4068e-01 15112 1 1 1 1 47 PHE HD1 7.413 . 6.91 0.82 5.3960e-01 15112 1 1 1 1 47 PHE HD2 7.413 . 6.89 0.86 5.4309e-01 15112 1 1 1 1 47 PHE HE1 6.949 . 6.95 0.82 9.9903e-01 15112 1 1 1 1 47 PHE HE2 6.949 . 6.94 0.86 9.9165e-01 15112 1 1 1 1 47 PHE HZ 6.771 . 6.92 0.8 8.5225e-01 15112 1 1 1 1 47 PHE N 133.151 . 120.69 4.18 2.8721e-03 15112 1 1 1 1 48 HIS C 174.740 . 175.19 2.14 8.3345e-01 15112 1 1 1 1 48 HIS CA 51.445 . 56.37 2.4 4.0162e-02 15112 1 1 1 1 48 HIS CB 35.498 . 29.95 2.15 9.8667e-03 15112 1 1 1 1 48 HIS CG 137.188 A 130.59 3.41 5.3003e-02 15112 1 1 1 1 48 HIS CD2 119.271 . 119.84 3.3 8.6310e-01 15112 1 1 1 1 48 HIS CE1 138.113 . 136.05 3.58 5.6444e-01 15112 1 1 1 1 48 HIS H 8.072 . 8.25 0.74 8.0991e-01 15112 1 1 1 1 48 HIS HA 5.211 . 4.62 0.51 2.4653e-01 15112 1 1 1 1 48 HIS HB2 2.784 . 3.12 0.43 4.3457e-01 15112 1 1 1 1 48 HIS HB3 2.412 . 3.11 0.45 1.2087e-01 15112 1 1 1 1 48 HIS HD2 7.431 . 7.08 0.5 4.8268e-01 15112 1 1 1 1 48 HIS HE1 6.941 . 8.08 0.57 4.5690e-02 15112 1 1 1 1 48 HIS HE2 11.137 . 10.43 3.11 8.2017e-01 15112 1 1 1 1 48 HIS N 117.140 . 119.44 4.52 6.1086e-01 15112 1 1 1 1 48 HIS NE2 168.287 . 179.81 13.86 4.0576e-01 15112 1 1 1 1 73 HIS C 174.969 . 175.19 2.14 9.1775e-01 15112 1 1 1 1 73 HIS CA 54.568 . 56.37 2.4 4.5275e-01 15112 1 1 1 1 73 HIS CB 29.939 . 29.95 2.15 9.9592e-01 15112 1 1 1 1 73 HIS CG 137.013 A 130.59 3.41 5.9622e-02 15112 1 1 1 1 73 HIS CD2 116.716 . 119.84 3.3 3.4381e-01 15112 1 1 1 1 73 HIS CE1 136.501 . 136.05 3.58 8.9975e-01 15112 1 1 1 1 73 HIS H 8.373 . 8.25 0.74 8.6799e-01 15112 1 1 1 1 73 HIS HA 3.700 . 4.62 0.51 7.1244e-02 15112 1 1 1 1 73 HIS HB2 2.018 . 3.12 0.43 1.0383e-02 15112 1 1 1 1 73 HIS HB3 1.259 S 3.11 0.45 3.8999e-05 15112 1 1 1 1 73 HIS HD2 5.820 . 7.08 0.5 1.1735e-02 15112 1 1 1 1 73 HIS HE1 5.973 S 8.08 0.57 2.1860e-04 15112 1 1 1 1 73 HIS N 118.277 . 119.44 4.52 7.9695e-01 15112 1 1 1 1 75 ASP C 174.178 . 176.41 1.77 2.0730e-01 15112 1 1 1 1 75 ASP CA 52.327 . 54.52 2.1 2.9635e-01 15112 1 1 1 1 75 ASP CB 41.565 . 40.7 1.67 6.0448e-01 15112 1 1 1 1 75 ASP CG 182.679 A 178.41 1.84 2.0335e-02 15112 1 1 1 1 75 ASP H 9.560 . 8.33 0.57 3.0936e-02 15112 1 1 1 1 75 ASP HA 5.368 . 4.61 0.31 1.4479e-02 15112 1 1 1 1 75 ASP HB2 2.855 . 2.74 0.29 6.9170e-01 15112 1 1 1 1 75 ASP HB3 2.377 . 2.7 0.29 2.6537e-01 15112 1 1 1 1 75 ASP N 126.920 . 120.73 4.2 1.4053e-01 15112 1 1 1 1 122 ASP C 174.060 . 176.41 1.77 1.8428e-01 15112 1 1 1 1 122 ASP CA 55.361 . 54.52 2.1 6.8881e-01 15112 1 1 1 1 122 ASP CB 39.082 . 40.7 1.67 3.3261e-01 15112 1 1 1 1 122 ASP CG 181.821 A 178.41 1.84 6.3767e-02 15112 1 1 1 1 122 ASP H 8.959 . 8.33 0.57 2.6981e-01 15112 1 1 1 1 122 ASP HA 4.306 . 4.61 0.31 3.2677e-01 15112 1 1 1 1 122 ASP HB2 2.992 . 2.74 0.29 3.8487e-01 15112 1 1 1 1 122 ASP HB3 2.513 . 2.7 0.29 5.1904e-01 15112 1 1 1 1 122 ASP N 124.851 . 120.73 4.2 3.2650e-01 15112 1 1 1 1 132 ASP C 174.998 . 176.41 1.77 4.2502e-01 15112 1 1 1 1 132 ASP CA 53.397 . 54.52 2.1 5.9281e-01 15112 1 1 1 1 132 ASP CB 43.795 . 40.7 1.67 6.3841e-02 15112 1 1 1 1 132 ASP CG 183.656 A 178.41 1.84 4.3570e-03 15112 1 1 1 1 132 ASP H 8.034 . 8.33 0.57 6.0355e-01 15112 1 1 1 1 132 ASP HA 4.921 . 4.61 0.31 3.1575e-01 15112 1 1 1 1 132 ASP HB2 3.065 . 2.74 0.29 2.6242e-01 15112 1 1 1 1 132 ASP HB3 2.448 . 2.7 0.29 3.8487e-01 15112 1 1 1 1 132 ASP N 117.004 . 120.73 4.2 3.7500e-01 15112 1 1 1 1 136 ASP C 174.044 . 176.41 1.77 1.8131e-01 15112 1 1 1 1 136 ASP CA 55.450 . 54.52 2.1 6.5787e-01 15112 1 1 1 1 136 ASP CB 42.543 . 40.7 1.67 2.6977e-01 15112 1 1 1 1 136 ASP CG 181.824 A 178.41 1.84 6.3534e-02 15112 1 1 1 1 136 ASP H 7.814 . 8.33 0.57 3.6533e-01 15112 1 1 1 1 136 ASP HA 5.272 . 4.61 0.31 3.2722e-02 15112 1 1 1 1 136 ASP HB2 2.970 . 2.74 0.29 4.2772e-01 15112 1 1 1 1 136 ASP HB3 2.420 . 2.7 0.29 3.3429e-01 15112 1 1 1 1 136 ASP N 121.246 . 120.73 4.2 9.0222e-01 15112 1 1 1 1 147 ARG C 172.400 . 176.49 2.16 5.8289e-02 15112 1 1 1 1 147 ARG CA 57.691 . 56.95 2.41 7.5849e-01 15112 1 1 1 1 147 ARG CB 28.732 . 30.66 1.77 2.7604e-01 15112 1 1 1 1 147 ARG CG 29.740 . 27.31 1.65 1.4082e-01 15112 1 1 1 1 147 ARG CD 42.779 . 43.1 1.1 7.7043e-01 15112 1 1 1 1 147 ARG H 8.854 . 8.24 0.6 3.0615e-01 15112 1 1 1 1 147 ARG HA 3.406 . 4.27 0.44 4.9572e-02 15112 1 1 1 1 147 ARG HB2 1.637 . 1.79 0.28 5.8477e-01 15112 1 1 1 1 147 ARG HB3 1.463 . 1.78 0.28 2.5757e-01 15112 1 1 1 1 147 ARG HG2 0.939 . 1.58 0.27 1.7593e-02 15112 1 1 1 1 147 ARG HG3 0.939 . 1.58 0.27 1.7593e-02 15112 1 1 1 1 147 ARG HD2 3.233 . 3.13 0.23 6.5428e-01 15112 1 1 1 1 147 ARG HD3 3.233 . 3.13 0.22 6.3965e-01 15112 1 1 1 1 147 ARG HE 7.295 . 7.32 0.52 9.6166e-01 15112 1 1 1 1 147 ARG HH11 9.114 A 6.74 0.31 1.8876e-14 15112 1 1 1 1 147 ARG HH12 6.766 . 6.75 0.32 9.6012e-01 15112 1 1 1 1 147 ARG N 128.623 . 120.61 3.9 3.9916e-02 15112 1 1 1 1 147 ARG NE 89.093 . 89.8 12.83 9.5605e-01 15112 1 1 1 1 147 ARG NH1 75.691 . 74.78 11.38 9.3620e-01 15112 1 1 1 1 154 LYS C 181.692 A 176.46 2.05 1.0705e-02 15112 1 1 1 1 154 LYS CA 57.114 . 56.84 2.25 9.0308e-01 15112 1 1 1 1 154 LYS CB 33.109 . 32.83 1.88 8.8202e-01 15112 1 1 1 1 154 LYS CG 24.660 . 24.91 1.31 8.4865e-01 15112 1 1 1 1 154 LYS CD 28.512 . 28.78 1.39 8.4711e-01 15112 1 1 1 1 154 LYS CE 41.999 . 41.78 0.98 8.2317e-01 15112 1 1 1 1 154 LYS H 8.214 . 8.22 0.64 9.9252e-01 15112 1 1 1 1 154 LYS HA 4.266 . 4.28 0.45 9.7518e-01 15112 1 1 1 1 154 LYS HB2 1.858 . 1.79 0.25 7.8562e-01 15112 1 1 1 1 154 LYS HB3 1.726 . 1.78 0.26 8.3547e-01 15112 1 1 1 1 154 LYS HG2 1.468 . 1.38 0.27 7.4448e-01 15112 1 1 1 1 154 LYS HG3 1.433 . 1.37 0.29 8.2802e-01 15112 1 1 1 1 154 LYS HD2 1.672 . 1.61 0.25 8.0413e-01 15112 1 1 1 1 154 LYS HD3 1.672 . 1.61 0.25 8.0413e-01 15112 1 1 1 1 154 LYS HE2 2.997 . 2.93 0.2 7.3762e-01 15112 1 1 1 1 154 LYS HE3 2.919 . 2.93 0.2 9.5614e-01 15112 1 1 1 1 154 LYS N 133.238 . 121.16 4.11 3.2961e-03 15112 1 stop_ loop_ _AVS_analysis.Assembly_ID _AVS_analysis.Entity_assembly_ID _AVS_analysis.Entity_ID _AVS_analysis.Comp_index_ID _AVS_analysis.Comp_ID _AVS_analysis.PRTL_comp_type _AVS_analysis.PRTL_probability_score _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 19 ILE ILE 0.62 15112 1 1 1 1 19 ILE CYS 0.37 15112 1 1 1 1 47 PHE CYS 0.68 15112 1 1 1 1 47 PHE PHE 0.3 15112 1 1 1 1 48 HIS CYS 0.95 15112 1 1 1 1 48 HIS HIS 0.04 15112 1 1 1 1 73 HIS CYS 0.58 15112 1 1 1 1 73 HIS HIS 0.41 15112 1 1 1 1 75 ASP CYS 0.66 15112 1 1 1 1 75 ASP ASP 0.3 15112 1 1 1 1 75 ASP GLY 0.02 15112 1 1 1 1 122 ASP CYS 0.62 15112 1 1 1 1 122 ASP ASP 0.2 15112 1 1 1 1 122 ASP GLU 0.16 15112 1 1 1 1 132 ASP GLY 0.59 15112 1 1 1 1 132 ASP CYS 0.38 15112 1 1 1 1 132 ASP ASP 0.01 15112 1 1 1 1 136 ASP CYS 0.62 15112 1 1 1 1 136 ASP ASP 0.29 15112 1 1 1 1 136 ASP GLY 0.07 15112 1 1 1 1 147 ARG CYS 0.45 15112 1 1 1 1 147 ARG ARG 0.26 15112 1 1 1 1 147 ARG LYS 0.23 15112 1 1 1 1 147 ARG GLY 0.04 15112 1 1 1 1 154 LYS LYS 0.39 15112 1 1 1 1 154 LYS CYS 0.38 15112 1 1 1 1 154 LYS ARG 0.19 15112 1 1 1 1 154 LYS MET 0.02 15112 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15112 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 1.4 _Software.Details ; Original version modified by BMRB to export results in a BMRB STAR format. Changed status "Misassigned" to "Anomalous" ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu 15112 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 15112 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 15112 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15112 _Citation.ID 2 _Citation.Class citation _Citation.PubMed_ID 14872126 _Citation.Full_citation ; Moseley HN, Sahota G, Montelione GT., Assignment validation software suite for the evaluation and presentation of protein resonance assignment data. J Biomol NMR. 28, 341-55 (2004) ; _Citation.Status published _Citation.Type journal save_