data_AVS_bmrb_pdb_report_4744 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4744 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 4744 1 1 1 1 1 ALA Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4744 1 1 1 1 2 ASP Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4744 1 1 1 1 3 VAL Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4744 1 1 1 1 8 ASN Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4744 1 1 1 1 10 LYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4744 1 1 1 1 11 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4744 1 1 1 1 12 ASN Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4744 1 1 1 1 13 VAL Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4744 1 1 1 1 16 ASP Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4744 1 1 1 1 17 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9986 4744 1 1 1 1 17 HIS . . . . . . "H > HB3" 0.9971 4744 1 1 1 1 17 HIS . . . . . . "HA > HB2" 0.9926 4744 1 1 1 1 17 HIS . . . . . . "HA > HB3" 0.9952 4744 1 1 1 1 18 LYS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HE2 > HB2" 0.9970 4744 1 1 1 1 18 LYS . . . . . . "HE3 > HB2" 0.9970 4744 1 1 1 1 18 LYS . . . . . . "HE2 > HB3" 0.9957 4744 1 1 1 1 18 LYS . . . . . . "HE3 > HB3" 0.9974 4744 1 1 1 1 19 ALA Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4744 1 1 1 1 20 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9926 4744 1 1 1 1 30 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB3" 0.9971 4744 1 1 1 1 30 HIS . . . . . . "HA > HB2" 0.9926 4744 1 1 1 1 30 HIS . . . . . . "HA > HB3" 0.9952 4744 1 1 1 1 34 PRO Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD2 > HG2" 0.9934 4744 1 1 1 1 34 PRO . . . . . . "HD3 > HG2" 0.9928 4744 1 1 1 1 34 PRO . . . . . . "HD2 > HG3" 0.9949 4744 1 1 1 1 34 PRO . . . . . . "HD3 > HG3" 0.9953 4744 1 1 1 1 36 LYS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB3" 0.9998 4744 1 1 1 1 36 LYS . . . . . . "HA > HG2" 1.0000 4744 1 1 1 1 36 LYS . . . . . . "HA > HG3" 1.0000 4744 1 1 1 1 36 LYS . . . . . . "HA > HD2" 0.9988 4744 1 1 1 1 36 LYS . . . . . . "HA > HD3" 0.9997 4744 1 1 1 1 36 LYS . . . . . . "HA > HE2" 0.9935 4744 1 1 1 1 36 LYS . . . . . . "HA > HE3" 0.9935 4744 1 1 1 1 37 ILE Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HA" 1.0000 4744 1 1 1 1 45 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9986 4744 1 1 1 1 45 HIS . . . . . . "H > HB3" 0.9971 4744 1 1 1 1 45 HIS . . . . . . "HA > HB2" 0.9926 4744 1 1 1 1 45 HIS . . . . . . "HA > HB3" 0.9952 4744 1 1 1 1 46 LYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4744 1 1 1 1 53 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9986 4744 1 1 1 1 53 HIS . . . . . . "H > HB3" 0.9971 4744 1 1 1 1 62 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4744 1 1 1 1 67 ILE Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4744 1 1 1 1 68 LYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 4744 1 1 1 1 1 ALA HA 5.411 . 4.26 0.42 6.1350e-03 4744 1 1 1 1 1 ALA HB 2.678 M 1.38 0.25 2.0805e-07 4744 1 1 1 1 2 ASP H 10.382 S 8.33 0.57 3.1822e-04 4744 1 1 1 1 2 ASP HA 7.844 M 4.61 0.31 1.7664e-25 4744 1 1 1 1 2 ASP HB2 4.537 S 2.74 0.29 5.7714e-10 4744 1 1 1 1 2 ASP HB3 4.086 S 2.7 0.29 1.7590e-06 4744 1 1 1 1 3 VAL H 9.34 . 8.29 0.71 1.3917e-01 4744 1 1 1 1 3 VAL HA 6.548 M 4.16 0.57 2.7960e-05 4744 1 1 1 1 3 VAL HB 2.852 . 1.99 0.33 8.9982e-03 4744 1 1 1 1 3 VAL HG1 1.587 . 0.84 0.27 5.6633e-03 4744 1 1 1 1 3 VAL HG2 1.941 S 0.83 0.29 1.2761e-04 4744 1 1 1 1 8 ASN H 9.103 . 8.37 0.65 2.5945e-01 4744 1 1 1 1 8 ASN HA 5.026 . 4.7 0.39 4.0321e-01 4744 1 1 1 1 8 ASN HB2 3.098 . 2.8 0.34 3.8077e-01 4744 1 1 1 1 8 ASN HB3 2.384 . 2.78 0.34 2.4414e-01 4744 1 1 1 1 8 ASN HD21 8.491 . 7.27 0.52 1.8871e-02 4744 1 1 1 1 8 ASN HD22 11.432 M 7.2 0.52 4.0033e-16 4744 1 1 1 1 10 LYS H 8.595 . 8.22 0.64 5.5792e-01 4744 1 1 1 1 10 LYS HA 4.761 . 4.28 0.45 2.8512e-01 4744 1 1 1 1 10 LYS HB2 1.013 . 1.79 0.25 1.8836e-03 4744 1 1 1 1 10 LYS HG2 0.11 S 1.38 0.27 2.5548e-06 4744 1 1 1 1 10 LYS HD2 3.364 S 1.61 0.25 2.2831e-12 4744 1 1 1 1 10 LYS HE2 4.402 M 2.93 0.2 1.8391e-13 4744 1 1 1 1 11 GLY H 9.765 . 8.34 0.74 5.4145e-02 4744 1 1 1 1 11 GLY HA2 5.696 S 3.95 0.4 1.2712e-05 4744 1 1 1 1 11 GLY HA3 7.31 M 3.93 0.4 2.9130e-17 4744 1 1 1 1 12 ASN H 10.891 S 8.37 0.65 1.0512e-04 4744 1 1 1 1 12 ASN HA 6.871 M 4.7 0.39 2.5966e-08 4744 1 1 1 1 12 ASN HB2 4.208 S 2.8 0.34 3.4553e-05 4744 1 1 1 1 12 ASN HB3 3.477 . 2.78 0.34 4.0364e-02 4744 1 1 1 1 12 ASN HD21 8.319 . 7.27 0.52 4.3663e-02 4744 1 1 1 1 12 ASN HD22 7.709 . 7.2 0.52 3.2766e-01 4744 1 1 1 1 13 VAL H 9.866 . 8.29 0.71 2.6438e-02 4744 1 1 1 1 13 VAL HA 6.679 M 4.16 0.57 9.9022e-06 4744 1 1 1 1 13 VAL HB 6.035 M 1.99 0.33 1.5301e-34 4744 1 1 1 1 13 VAL HG1 3.434 M 0.84 0.27 7.4399e-22 4744 1 1 1 1 13 VAL HG2 1.003 . 0.83 0.29 5.5081e-01 4744 1 1 1 1 16 ASP H 11.594 M 8.33 0.57 1.0264e-08 4744 1 1 1 1 16 ASP HA 6.799 M 4.61 0.31 1.6496e-12 4744 1 1 1 1 16 ASP HB2 5.068 S 2.74 0.29 9.9409e-16 4744 1 1 1 1 16 ASP HB3 3.305 . 2.7 0.29 3.6960e-02 4744 1 1 1 1 17 HIS H 11.517 M 8.25 0.74 1.0107e-05 4744 1 1 1 1 17 HIS HA 8.56 S 4.62 0.51 1.1142e-14 4744 1 1 1 1 17 HIS HB2 12.443 M 3.12 0.43 0.0000e+00 4744 1 1 1 1 17 HIS HB3 12.762 M 3.11 0.45 0.0000e+00 4744 1 1 1 1 18 LYS H 12.464 M 8.22 0.64 3.3286e-11 4744 1 1 1 1 18 LYS HA 6.534 S 4.28 0.45 5.4745e-07 4744 1 1 1 1 18 LYS HB2 4.054 M 1.79 0.25 1.3532e-19 4744 1 1 1 1 18 LYS HB3 3.934 S 1.78 0.26 1.1849e-16 4744 1 1 1 1 18 LYS HG2 2.347 S 1.38 0.27 3.4165e-04 4744 1 1 1 1 18 LYS HG3 2.484 S 1.37 0.29 1.2234e-04 4744 1 1 1 1 18 LYS HD2 2.604 S 1.61 0.25 7.0084e-05 4744 1 1 1 1 18 LYS HD3 2.604 S 1.61 0.25 7.0084e-05 4744 1 1 1 1 18 LYS HE2 3.583 . 2.93 0.2 1.0946e-03 4744 1 1 1 1 18 LYS HE3 3.583 . 2.93 0.2 1.0946e-03 4744 1 1 1 1 19 ALA H 10.866 S 8.2 0.6 8.8576e-06 4744 1 1 1 1 19 ALA HA 5.375 . 4.26 0.42 7.9364e-03 4744 1 1 1 1 19 ALA HB 2.732 M 1.38 0.25 6.3732e-08 4744 1 1 1 1 20 HIS H 12.046 M 8.25 0.74 2.9016e-07 4744 1 1 1 1 20 HIS HA 7.842 S 4.62 0.51 2.6558e-10 4744 1 1 1 1 20 HIS HB2 11.418 M 3.12 0.43 5.6181e-83 4744 1 1 1 1 20 HIS HB3 7.113 S 3.11 0.45 5.8128e-19 4744 1 1 1 1 30 HIS H 11.649 M 8.25 0.74 4.3641e-06 4744 1 1 1 1 30 HIS HA 9.636 M 4.62 0.51 7.9335e-23 4744 1 1 1 1 30 HIS HB2 9.807 M 3.12 0.43 1.5624e-54 4744 1 1 1 1 30 HIS HB3 14.117 M 3.11 0.45 0.0000e+00 4744 1 1 1 1 34 PRO HA 8.365 M 4.41 0.36 4.4572e-28 4744 1 1 1 1 34 PRO HB2 4.837 M 2.05 0.39 8.9243e-13 4744 1 1 1 1 34 PRO HB3 4.775 M 2.05 0.39 2.8047e-12 4744 1 1 1 1 34 PRO HG2 3.441 S 1.93 0.36 2.7021e-05 4744 1 1 1 1 34 PRO HG3 3.39 S 1.92 0.37 7.0981e-05 4744 1 1 1 1 34 PRO HD2 0.171 M 3.64 0.36 5.6280e-22 4744 1 1 1 1 34 PRO HD3 0.852 M 3.63 0.4 3.7846e-12 4744 1 1 1 1 36 LYS H 7.513 . 8.22 0.64 2.6929e-01 4744 1 1 1 1 36 LYS HA 0.265 M 4.28 0.45 4.5702e-19 4744 1 1 1 1 36 LYS HB3 0.63 S 1.78 0.26 9.7305e-06 4744 1 1 1 1 36 LYS HG2 0.735 . 1.38 0.27 1.6899e-02 4744 1 1 1 1 36 LYS HG3 0.819 . 1.37 0.29 5.7433e-02 4744 1 1 1 1 36 LYS HD2 0.862 . 1.61 0.25 2.7716e-03 4744 1 1 1 1 36 LYS HD3 0.567 S 1.61 0.25 3.0194e-05 4744 1 1 1 1 36 LYS HE2 2.306 . 2.93 0.2 1.8085e-03 4744 1 1 1 1 36 LYS HE3 2.253 S 2.93 0.2 7.1178e-04 4744 1 1 1 1 37 ILE H 1.917 M 8.26 0.71 4.1161e-19 4744 1 1 1 1 37 ILE HA 3.099 . 4.2 0.56 4.9290e-02 4744 1 1 1 1 37 ILE HG12 0.95 . 1.3 0.4 3.8157e-01 4744 1 1 1 1 37 ILE HG13 0.867 . 1.24 0.4 3.5108e-01 4744 1 1 1 1 45 HIS H 11.412 M 8.25 0.74 1.9288e-05 4744 1 1 1 1 45 HIS HA 8.317 S 4.62 0.51 4.1980e-13 4744 1 1 1 1 45 HIS HB2 16.304 M 3.12 0.43 0.0000e+00 4744 1 1 1 1 45 HIS HB3 19.776 M 3.11 0.45 0.0000e+00 4744 1 1 1 1 46 LYS H 8.833 . 8.22 0.64 3.3816e-01 4744 1 1 1 1 46 LYS HA 5.215 . 4.28 0.45 3.7730e-02 4744 1 1 1 1 46 LYS HB2 2.892 S 1.79 0.25 1.0433e-05 4744 1 1 1 1 46 LYS HB3 2.68 S 1.78 0.26 5.3710e-04 4744 1 1 1 1 46 LYS HG2 2.473 S 1.38 0.27 5.1624e-05 4744 1 1 1 1 46 LYS HG3 2.314 . 1.37 0.29 1.1332e-03 4744 1 1 1 1 46 LYS HD2 3.723 M 1.61 0.25 2.8635e-17 4744 1 1 1 1 53 HIS H 8.768 . 8.25 0.74 4.8393e-01 4744 1 1 1 1 53 HIS HB2 45.897 M 3.12 0.43 0.0000e+00 4744 1 1 1 1 53 HIS HB3 15.395 M 3.11 0.45 0.0000e+00 4744 1 1 1 1 62 CYS H 7.086 . 8.42 0.66 4.3258e-02 4744 1 1 1 1 62 CYS HA 1.829 S 4.73 0.57 3.5906e-07 4744 1 1 1 1 62 CYS HB2 0.204 M 2.95 0.43 1.7023e-10 4744 1 1 1 1 67 ILE H 10.596 . 8.26 0.71 1.0014e-03 4744 1 1 1 1 67 ILE HA 5.477 . 4.2 0.56 2.2587e-02 4744 1 1 1 1 67 ILE HB 3.054 M 1.8 0.31 5.2287e-05 4744 1 1 1 1 67 ILE HG2 1.544 . 0.8 0.29 1.0302e-02 4744 1 1 1 1 67 ILE HG12 2.213 . 1.3 0.4 2.2460e-02 4744 1 1 1 1 67 ILE HG13 2.29 . 1.24 0.4 8.6649e-03 4744 1 1 1 1 67 ILE HD1 1.173 . 0.7 0.3 1.1487e-01 4744 1 1 1 1 68 LYS H 9.089 . 8.22 0.64 1.7452e-01 4744 1 1 1 1 68 LYS HA 5.093 . 4.28 0.45 7.0814e-02 4744 1 1 1 1 68 LYS HB2 2.496 . 1.79 0.25 4.7428e-03 4744 1 1 1 1 68 LYS HB3 2.196 . 1.78 0.26 1.0960e-01 4744 1 1 1 1 68 LYS HG2 3.459 M 1.38 0.27 1.3607e-14 4744 1 1 1 1 68 LYS HG3 2.253 . 1.37 0.29 2.3281e-03 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4744 _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.Entry_ID _Vendor.Software_ID _Vendor.Name _Vendor.Address _Vendor.Electronic_address 4744 1 "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu stop_ loop_ _Task.Entry_ID _Task.Software_ID _Task.Task 4744 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4744 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4744 _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_