data_AVS_bmrb_pdb_report_923 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 923 _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 23 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9986 923 1 1 1 1 23 HIS . . . . . . "HA > HB2" 0.9926 923 1 1 1 1 34 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 923 1 1 1 1 35 PRO Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 923 1 1 1 1 51 TYR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 923 1 1 1 1 73 LEU Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 923 1 1 1 1 76 PRO Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 923 1 1 1 1 80 ILE Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 923 1 1 1 1 85 MET Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9958 923 1 1 1 1 85 MET . . . . . . "H > HB3" 0.9965 923 1 1 1 1 85 MET . . . . . . "HA > HB2" 0.9969 923 1 1 1 1 85 MET . . . . . . "HA > HB3" 0.9976 923 1 1 1 2 1 HEC UNSUPPORTED . . . . . . . 923 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 23 HIS H 11.02 S 8.24 0.68 4.3467e-05 923 1 1 1 1 23 HIS HA 8.87 S 4.61 0.43 3.8822e-23 923 1 1 1 1 23 HIS HB2 14.96 A 3.1 0.36 0.0000e+00 923 1 1 1 1 23 HIS HB3 8.77 A 3.04 0.38 2.2279e-51 923 1 1 1 1 23 HIS HD2 -25.85 A 7 0.43 0.0000e+00 923 1 1 1 1 23 HIS HE1 24.24 A 7.95 0.48 0.0000e+00 923 1 1 1 1 34 GLY H 7.47 . 8.33 0.65 1.8581e-01 923 1 1 1 1 34 GLY HA2 .49 A 3.97 0.37 5.1830e-21 923 1 1 1 1 34 GLY HA3 3.23 . 3.9 0.37 7.0170e-02 923 1 1 1 1 35 PRO HA 3.8 . 4.4 0.33 6.9037e-02 923 1 1 1 1 35 PRO HB2 1.37 . 2.08 0.35 4.2502e-02 923 1 1 1 1 35 PRO HB3 .25 S 2 0.36 1.1673e-06 923 1 1 1 1 35 PRO HG2 .49 S 1.93 0.31 3.3981e-06 923 1 1 1 1 35 PRO HG3 .72 S 1.9 0.33 3.4922e-04 923 1 1 1 1 35 PRO HD2 1.45 S 3.65 0.35 3.2635e-10 923 1 1 1 1 35 PRO HD3 5.44 A 3.61 0.39 2.7014e-06 923 1 1 1 1 51 TYR H 6.96 . 8.32 0.73 6.2461e-02 923 1 1 1 1 51 TYR HA 3.67 . 4.63 0.56 8.6476e-02 923 1 1 1 1 51 TYR HB2 1.63 S 2.91 0.37 5.4126e-04 923 1 1 1 1 51 TYR HB3 .6 S 2.84 0.39 9.2690e-09 923 1 1 1 1 51 TYR HD1 5.68 S 6.93 0.3 3.0909e-05 923 1 1 1 1 51 TYR HD2 3.81 A 6.93 0.3 2.4793e-25 923 1 1 1 1 51 TYR HE1 5.48 S 6.7 0.23 1.1308e-07 923 1 1 1 1 51 TYR HE2 5.07 S 6.71 0.23 1.0005e-12 923 1 1 1 1 73 LEU H 8.12 . 8.23 0.65 8.6562e-01 923 1 1 1 1 73 LEU HA 2.9 . 4.32 0.47 2.5171e-03 923 1 1 1 1 73 LEU HB2 1.05 . 1.61 0.34 9.9546e-02 923 1 1 1 1 73 LEU HB3 .06 S 1.52 0.36 5.0015e-05 923 1 1 1 1 73 LEU HG .71 . 1.51 0.33 1.5340e-02 923 1 1 1 1 73 LEU HD11 .88 . 0.75 0.28 6.4244e-01 923 1 1 1 1 73 LEU HD12 .88 . 0.75 0.28 6.4244e-01 923 1 1 1 1 73 LEU HD13 .88 . 0.75 0.28 6.4244e-01 923 1 1 1 1 73 LEU HD21 3.17 A 0.73 0.29 3.9696e-17 923 1 1 1 1 73 LEU HD22 3.17 A 0.73 0.29 3.9696e-17 923 1 1 1 1 73 LEU HD23 3.17 A 0.73 0.29 3.9696e-17 923 1 1 1 1 76 PRO HA 5.66 S 4.4 0.33 1.3444e-04 923 1 1 1 1 76 PRO HB2 5 A 2.08 0.35 7.2517e-17 923 1 1 1 1 76 PRO HB3 5 A 2 0.36 7.8597e-17 923 1 1 1 1 76 PRO HG2 3.27 S 1.93 0.31 1.5421e-05 923 1 1 1 1 76 PRO HG3 2.45 . 1.9 0.33 9.5581e-02 923 1 1 1 1 76 PRO HD2 4.09 . 3.65 0.35 2.0870e-01 923 1 1 1 1 76 PRO HD3 3.53 . 3.61 0.39 8.3747e-01 923 1 1 1 1 80 ILE H 9.53 . 8.28 0.68 6.6028e-02 923 1 1 1 1 80 ILE HA 4.78 . 4.18 0.56 2.8398e-01 923 1 1 1 1 80 ILE HB 3.45 S 1.78 0.29 8.4804e-09 923 1 1 1 1 80 ILE HG12 3.08 A 1.28 0.4 6.7953e-06 923 1 1 1 1 80 ILE HG13 1.55 . 1.19 0.41 3.7992e-01 923 1 1 1 1 80 ILE HG21 1.31 . 0.77 0.27 4.5500e-02 923 1 1 1 1 80 ILE HG22 1.31 . 0.77 0.27 4.5500e-02 923 1 1 1 1 80 ILE HG23 1.31 . 0.77 0.27 4.5500e-02 923 1 1 1 1 80 ILE HD11 2.02 S 0.68 0.29 3.8247e-06 923 1 1 1 1 80 ILE HD12 2.02 S 0.68 0.29 3.8247e-06 923 1 1 1 1 80 ILE HD13 2.02 S 0.68 0.29 3.8247e-06 923 1 1 1 1 85 MET H 9.7 . 8.26 0.6 1.6395e-02 923 1 1 1 1 85 MET HA 2.72 S 4.41 0.48 4.3019e-04 923 1 1 1 1 85 MET HB2 12.94 A 2.03 0.34 0.0000e+00 923 1 1 1 1 85 MET HB3 12.94 A 1.99 0.34 0.0000e+00 923 1 1 1 1 85 MET HG2 -30.11 A 2.42 0.35 0.0000e+00 923 1 1 1 1 85 MET HG3 -30.11 A 2.39 0.38 0.0000e+00 923 1 1 1 1 85 MET HE1 -22.82 A 1.89 0.46 0.0000e+00 923 1 1 1 1 85 MET HE2 -22.82 A 1.89 0.46 0.0000e+00 923 1 1 1 1 85 MET HE3 -22.82 A 1.89 0.46 0.0000e+00 923 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 923 _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 923 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 923 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 923 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 923 _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_