data_AVS_bmrb_pdb_report_16674 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16674 _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 5 PRO Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD2 > HG2" 0.9934 16674 1 1 1 1 5 PRO . . . . . . "HD2 > HG3" 0.9949 16674 1 1 1 1 20 PHE Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HE1 > HA" 0.9973 16674 1 1 1 1 20 PHE . . . . . . "HE2 > HA" 0.9969 16674 1 1 1 1 20 PHE . . . . . . "HZ > HA" 0.9931 16674 1 1 1 1 20 PHE . . . . . . "HE2 > HB2" 1.0000 16674 1 1 1 1 20 PHE . . . . . . "HE2 > HB3" 0.9994 16674 1 1 1 1 22 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 16674 1 1 1 1 25 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 16674 1 1 1 1 34 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 16674 1 1 1 1 35 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 16674 1 1 1 1 52 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 16674 1 1 1 1 67 VAL Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 16674 1 1 1 1 68 VAL Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 16674 1 1 1 1 69 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 16674 1 1 1 1 71 ARG Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HE > HA" 0.9911 16674 1 1 1 1 78 SER Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 16674 1 1 1 1 83 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 16674 1 1 1 1 106 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 16674 1 1 1 2 1 HEM UNSUPPORTED . . . . . . . 16674 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 5 PRO HA 3.720 . 4.4 0.33 3.9341e-02 16674 1 1 1 1 5 PRO HB2 1.796 . 2.08 0.35 4.1712e-01 16674 1 1 1 1 5 PRO HB3 0.430 S 2 0.36 1.2940e-05 16674 1 1 1 1 5 PRO HG2 1.299 . 1.93 0.31 4.1802e-02 16674 1 1 1 1 5 PRO HG3 0.023 S 1.9 0.33 1.2863e-08 16674 1 1 1 1 5 PRO HD2 -1.307 A 3.65 0.35 1.5554e-45 16674 1 1 1 1 5 PRO HD3 2.370 . 3.61 0.39 1.4754e-03 16674 1 1 1 1 20 PHE H 9.869 . 8.36 0.72 3.6097e-02 16674 1 1 1 1 20 PHE HA 5.424 . 4.63 0.57 1.6362e-01 16674 1 1 1 1 20 PHE HB2 3.337 . 3 0.37 3.6240e-01 16674 1 1 1 1 20 PHE HB3 2.828 . 2.93 0.4 7.9872e-01 16674 1 1 1 1 20 PHE HD1 7.405 . 7.06 0.31 2.6575e-01 16674 1 1 1 1 20 PHE HE1 3.360 A 7.08 0.31 3.5530e-33 16674 1 1 1 1 20 PHE HE2 0.136 A 7.08 0.32 0.0000e+00 16674 1 1 1 1 20 PHE HZ 4.145 A 7 0.42 1.0636e-11 16674 1 1 1 1 22 HIS H 6.853 . 8.24 0.68 4.1380e-02 16674 1 1 1 1 22 HIS HA 1.360 A 4.61 0.43 4.0888e-14 16674 1 1 1 1 22 HIS HB2 1.026 S 3.1 0.36 8.3562e-09 16674 1 1 1 1 22 HIS HD1 9.539 . 8.68 2.62 7.4302e-01 16674 1 1 1 1 22 HIS HD2 0.834 A 7 0.43 1.2388e-46 16674 1 1 1 1 22 HIS HE1 1.580 A 7.95 0.48 3.4176e-40 16674 1 1 1 1 25 HIS H 6.205 . 8.24 0.68 2.7657e-03 16674 1 1 1 1 25 HIS HA 3.187 S 4.61 0.43 9.3529e-04 16674 1 1 1 1 25 HIS HB2 2.158 . 3.1 0.36 8.8793e-03 16674 1 1 1 1 25 HIS HB3 1.036 S 3.04 0.38 1.3371e-07 16674 1 1 1 1 25 HIS HD1 7.562 . 8.68 2.62 6.6958e-01 16674 1 1 1 1 25 HIS HE1 1.074 A 7.95 0.48 1.5273e-46 16674 1 1 1 1 34 HIS H 6.227 . 8.24 0.68 3.0735e-03 16674 1 1 1 1 34 HIS HA 2.242 S 4.61 0.43 3.6505e-08 16674 1 1 1 1 34 HIS HB2 1.160 S 3.1 0.36 7.0895e-08 16674 1 1 1 1 34 HIS HB3 0.269 S 3.04 0.38 3.0515e-13 16674 1 1 1 1 34 HIS HD1 9.472 . 8.68 2.62 7.6243e-01 16674 1 1 1 1 34 HIS HD2 0.474 A 7 0.43 5.0419e-52 16674 1 1 1 1 35 HIS H 4.226 A 8.24 0.68 3.5708e-09 16674 1 1 1 1 35 HIS HA 2.955 S 4.61 0.43 1.1868e-04 16674 1 1 1 1 35 HIS HB2 0.554 S 3.1 0.36 1.5247e-12 16674 1 1 1 1 35 HIS HB3 0.706 S 3.04 0.38 8.1435e-10 16674 1 1 1 1 35 HIS HD1 7.291 . 8.68 2.62 5.9601e-01 16674 1 1 1 1 35 HIS HE1 0.904 A 7.95 0.48 8.7661e-49 16674 1 1 1 1 52 HIS H 6.518 . 8.24 0.68 1.1330e-02 16674 1 1 1 1 52 HIS HA 3.312 . 4.61 0.43 2.5394e-03 16674 1 1 1 1 52 HIS HB2 1.303 S 3.1 0.36 5.9860e-07 16674 1 1 1 1 52 HIS HB3 0.580 S 3.04 0.38 9.5642e-11 16674 1 1 1 1 52 HIS HD1 8.051 . 8.68 2.62 8.1027e-01 16674 1 1 1 1 52 HIS HE1 0.985 A 7.95 0.48 1.0409e-47 16674 1 1 1 1 67 VAL H 6.517 . 8.29 0.67 8.1385e-03 16674 1 1 1 1 67 VAL HA 3.520 . 4.19 0.58 2.4802e-01 16674 1 1 1 1 67 VAL HB 2.142 . 1.98 0.32 6.1268e-01 16674 1 1 1 1 67 VAL HG11 -1.483 A 0.83 0.26 5.7815e-19 16674 1 1 1 1 67 VAL HG12 -1.483 A 0.83 0.26 5.7815e-19 16674 1 1 1 1 67 VAL HG13 -1.483 A 0.83 0.26 5.7815e-19 16674 1 1 1 1 67 VAL HG21 -0.876 S 0.8 0.28 2.1544e-09 16674 1 1 1 1 67 VAL HG22 -0.876 S 0.8 0.28 2.1544e-09 16674 1 1 1 1 67 VAL HG23 -0.876 S 0.8 0.28 2.1544e-09 16674 1 1 1 1 68 VAL H 6.227 . 8.29 0.67 2.0762e-03 16674 1 1 1 1 68 VAL HA 3.976 . 4.19 0.58 7.1215e-01 16674 1 1 1 1 68 VAL HB 0.255 S 1.98 0.32 7.0213e-08 16674 1 1 1 1 68 VAL HG11 -1.483 A 0.83 0.26 5.7815e-19 16674 1 1 1 1 68 VAL HG12 -1.483 A 0.83 0.26 5.7815e-19 16674 1 1 1 1 68 VAL HG13 -1.483 A 0.83 0.26 5.7815e-19 16674 1 1 1 1 68 VAL HG21 0.801 . 0.8 0.28 9.9715e-01 16674 1 1 1 1 68 VAL HG22 0.801 . 0.8 0.28 9.9715e-01 16674 1 1 1 1 68 VAL HG23 0.801 . 0.8 0.28 9.9715e-01 16674 1 1 1 1 69 HIS H 6.524 . 8.24 0.68 1.1618e-02 16674 1 1 1 1 69 HIS HA 2.542 S 4.61 0.43 1.5146e-06 16674 1 1 1 1 69 HIS HB2 0.424 S 3.1 0.36 1.0589e-13 16674 1 1 1 1 69 HIS HB3 1.181 S 3.04 0.38 9.9763e-07 16674 1 1 1 1 69 HIS HD1 7.866 . 8.68 2.62 7.5604e-01 16674 1 1 1 1 69 HIS HD2 0.262 A 7 0.43 2.4347e-55 16674 1 1 1 1 69 HIS HE1 0.986 A 7.95 0.48 1.0730e-47 16674 1 1 1 1 71 ARG H 7.829 . 8.24 0.61 5.0046e-01 16674 1 1 1 1 71 ARG HA 4.074 . 4.3 0.46 6.2321e-01 16674 1 1 1 1 71 ARG HB2 1.662 . 1.79 0.27 6.3545e-01 16674 1 1 1 1 71 ARG HB3 1.414 . 1.76 0.28 2.1656e-01 16674 1 1 1 1 71 ARG HG2 1.191 . 1.57 0.27 1.6041e-01 16674 1 1 1 1 71 ARG HG3 0.901 . 1.54 0.29 2.7563e-02 16674 1 1 1 1 71 ARG HE 2.783 A 7.4 0.63 2.3262e-13 16674 1 1 1 1 78 SER H 7.254 . 8.28 0.59 8.2038e-02 16674 1 1 1 1 78 SER HA 6.043 S 4.48 0.4 9.3256e-05 16674 1 1 1 1 78 SER HB2 5.526 A 3.88 0.25 4.5796e-11 16674 1 1 1 1 78 SER HB3 3.714 . 3.85 0.27 6.1447e-01 16674 1 1 1 1 78 SER HG 4.042 . 5.36 1.03 2.0068e-01 16674 1 1 1 1 83 HIS H 7.843 . 8.24 0.68 5.5934e-01 16674 1 1 1 1 83 HIS HA 2.788 S 4.61 0.43 2.2632e-05 16674 1 1 1 1 83 HIS HB2 1.437 S 3.1 0.36 3.8477e-06 16674 1 1 1 1 83 HIS HD1 9.817 . 8.68 2.62 6.6431e-01 16674 1 1 1 1 83 HIS HD2 1.107 A 7 0.43 9.5224e-43 16674 1 1 1 1 83 HIS HE1 1.629 A 7.95 0.48 1.3278e-39 16674 1 1 1 1 106 HIS H 6.135 . 8.24 0.68 1.9642e-03 16674 1 1 1 1 106 HIS HA 3.921 . 4.61 0.43 1.0908e-01 16674 1 1 1 1 106 HIS HB2 0.953 S 3.1 0.36 2.4630e-09 16674 1 1 1 1 106 HIS HD1 9.360 . 8.68 2.62 7.9522e-01 16674 1 1 1 1 106 HIS HD2 0.773 A 7 0.43 1.5884e-47 16674 1 1 1 1 106 HIS HE1 1.266 A 7.95 0.48 4.4654e-44 16674 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16674 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 16674 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16674 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16674 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16674 _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_