data_AVS_bmrb_pdb_report_346 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 346 _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 346 1 1 1 1 23 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB3" 0.9971 346 1 1 1 1 23 HIS . . . . . . "HA > HB3" 0.9952 346 1 1 1 1 24 THR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 346 1 1 1 1 34 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 346 1 1 1 1 35 PRO Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 346 1 1 1 1 46 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 346 1 1 1 1 73 LEU Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 346 1 1 1 1 76 PRO Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 346 1 1 1 1 80 ILE Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 346 1 1 1 1 83 THR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 346 1 1 1 1 85 MET Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9958 346 1 1 1 1 85 MET . . . . . . "HA > HB2" 0.9969 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 346 1 1 1 1 23 HIS H 11.02 M 8.25 0.74 1.8166e-04 346 1 1 1 1 23 HIS HA 8.87 S 4.62 0.51 7.8597e-17 346 1 1 1 1 23 HIS HB2 8.77 M 3.12 0.43 1.9542e-39 346 1 1 1 1 23 HIS HB3 14.96 M 3.11 0.45 0.0000e+00 346 1 1 1 1 23 HIS HD2 -25.65 M 7.08 0.5 0.0000e+00 346 1 1 1 1 23 HIS HE1 24.24 M 8.08 0.57 0.0000e+00 346 1 1 1 1 24 THR H 10.15 . 8.27 0.62 2.4273e-03 346 1 1 1 1 24 THR HA 6.31 S 4.48 0.5 2.5222e-04 346 1 1 1 1 24 THR HB 5.48 S 4.17 0.37 3.9931e-04 346 1 1 1 1 24 THR HG1 8.81 M 4.4 1.92 2.1626e-02 346 1 1 1 1 24 THR HG2 2.16 S 1.16 0.28 3.5504e-04 346 1 1 1 1 34 GLY H 7.47 . 8.34 0.74 2.3972e-01 346 1 1 1 1 34 GLY HA2 -.49 M 3.95 0.4 1.2544e-28 346 1 1 1 1 34 GLY HA3 -3.23 M 3.93 0.4 1.1792e-71 346 1 1 1 1 35 PRO HA 3.8 . 4.41 0.36 9.0181e-02 346 1 1 1 1 35 PRO HB2 1.37 . 2.05 0.39 8.1231e-02 346 1 1 1 1 35 PRO HB3 -.25 M 2.05 0.39 3.6919e-09 346 1 1 1 1 35 PRO HG2 .72 S 1.93 0.36 7.7630e-04 346 1 1 1 1 35 PRO HG3 .49 S 1.92 0.37 1.1115e-04 346 1 1 1 1 35 PRO HD2 5.44 M 3.64 0.36 5.7330e-07 346 1 1 1 1 35 PRO HD3 1.45 S 3.63 0.4 5.0370e-08 346 1 1 1 1 46 GLY H 8.95 . 8.34 0.74 4.0976e-01 346 1 1 1 1 46 GLY HA2 3.1 . 3.95 0.4 3.3587e-02 346 1 1 1 1 46 GLY HA3 1.09 M 3.93 0.4 1.2476e-12 346 1 1 1 1 73 LEU H 8.12 . 8.22 0.65 8.7773e-01 346 1 1 1 1 73 LEU HA 2.9 . 4.32 0.47 2.5171e-03 346 1 1 1 1 73 LEU HB2 1.05 . 1.63 0.34 8.8030e-02 346 1 1 1 1 73 LEU HB3 .06 S 1.57 0.36 2.7354e-05 346 1 1 1 1 73 LEU HG .71 . 1.54 0.33 1.1898e-02 346 1 1 1 1 73 LEU HD1 -.88 S 0.77 0.27 9.8940e-10 346 1 1 1 1 73 LEU HD2 -3.17 M 0.76 0.28 9.4242e-45 346 1 1 1 1 76 PRO HA 5.66 S 4.41 0.36 5.1617e-04 346 1 1 1 1 76 PRO HB2 5 M 2.05 0.39 3.9055e-14 346 1 1 1 1 76 PRO HG2 3.27 S 1.93 0.36 1.9748e-04 346 1 1 1 1 76 PRO HG3 2.45 . 1.92 0.37 1.5202e-01 346 1 1 1 1 76 PRO HD2 4.09 . 3.64 0.36 2.1130e-01 346 1 1 1 1 76 PRO HD3 3.53 . 3.63 0.4 8.0259e-01 346 1 1 1 1 80 ILE H 9.53 . 8.26 0.71 7.3658e-02 346 1 1 1 1 80 ILE HA 4.78 . 4.2 0.56 3.0034e-01 346 1 1 1 1 80 ILE HB 3.45 M 1.8 0.31 1.0231e-07 346 1 1 1 1 80 ILE HG2 1.31 . 0.8 0.29 7.8642e-02 346 1 1 1 1 80 ILE HG12 1.55 . 1.3 0.4 5.3197e-01 346 1 1 1 1 80 ILE HG13 3.08 M 1.24 0.4 4.2249e-06 346 1 1 1 1 83 THR H 9.03 . 8.27 0.62 2.2027e-01 346 1 1 1 1 83 THR HA 5.18 . 4.48 0.5 1.6151e-01 346 1 1 1 1 83 THR HB 5.78 S 4.17 0.37 1.3530e-05 346 1 1 1 1 83 THR HG1 8.92 M 4.4 1.92 1.8564e-02 346 1 1 1 1 83 THR HG2 3.37 S 1.16 0.28 2.9535e-15 346 1 1 1 1 85 MET H 9.77 . 8.26 0.6 1.1847e-02 346 1 1 1 1 85 MET HA 2.72 M 4.39 0.46 2.8294e-04 346 1 1 1 1 85 MET HB2 12.94 M 2.03 0.38 0.0000e+00 346 1 1 1 1 85 MET HG2 -30.11 M 2.44 0.36 0.0000e+00 346 1 1 1 1 85 MET HE -22.82 M 1.86 0.47 0.0000e+00 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 346 _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 346 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 346 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 346 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 346 _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_