data_AVS_bmrb_pdb_report_1719 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 1719 _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 1719 1 1 1 1 23 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9986 1719 1 1 1 1 23 HIS . . . . . . "H > HB3" 0.9971 1719 1 1 1 1 23 HIS . . . . . . "HA > HB2" 0.9926 1719 1 1 1 1 23 HIS . . . . . . "HA > HB3" 0.9952 1719 1 1 1 1 35 PRO Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD2 > HG2" 0.9934 1719 1 1 1 1 35 PRO . . . . . . "HD2 > HG3" 0.9949 1719 1 1 1 1 54 THR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 1719 1 1 1 1 73 LEU Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 1719 1 1 1 1 76 PRO Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 1719 1 1 1 1 80 ILE Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 1719 1 1 1 1 83 THR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 1719 1 1 1 1 85 MET Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9958 1719 1 1 1 1 85 MET . . . . . . "H > HB3" 0.9965 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 1719 1 1 1 1 23 HIS H 11.02 M 8.25 0.74 1.8166e-04 1719 1 1 1 1 23 HIS HA 9.02 M 4.62 0.51 6.2734e-18 1719 1 1 1 1 23 HIS HB2 13.27 M 3.12 0.43 0.0000e+00 1719 1 1 1 1 23 HIS HB3 13.27 M 3.11 0.45 0.0000e+00 1719 1 1 1 1 23 HIS HD2 -23.35 M 7.08 0.5 0.0000e+00 1719 1 1 1 1 23 HIS HE1 23.39 M 8.08 0.57 0.0000e+00 1719 1 1 1 1 35 PRO HA 3.98 . 4.41 0.36 2.3230e-01 1719 1 1 1 1 35 PRO HB2 .01 S 2.05 0.39 1.6881e-07 1719 1 1 1 1 35 PRO HB3 1.46 . 2.05 0.39 1.3033e-01 1719 1 1 1 1 35 PRO HG2 -.57 S 1.93 0.36 3.7995e-12 1719 1 1 1 1 35 PRO HG3 -1.02 M 1.92 0.37 1.9271e-15 1719 1 1 1 1 35 PRO HD2 -4.48 M 3.64 0.36 0.0000e+00 1719 1 1 1 1 54 THR H 9.52 . 8.27 0.62 4.3787e-02 1719 1 1 1 1 54 THR HA 4.14 . 4.48 0.5 4.9650e-01 1719 1 1 1 1 54 THR HB 4.54 . 4.17 0.37 3.1731e-01 1719 1 1 1 1 54 THR HG1 8.57 M 4.4 1.92 2.9865e-02 1719 1 1 1 1 54 THR HG2 1.4 . 1.16 0.28 3.9137e-01 1719 1 1 1 1 73 LEU H 8.13 . 8.22 0.65 8.8988e-01 1719 1 1 1 1 73 LEU HA 2.99 . 4.32 0.47 4.6579e-03 1719 1 1 1 1 73 LEU HB2 .2 S 1.63 0.34 2.6007e-05 1719 1 1 1 1 73 LEU HB3 1.07 . 1.57 0.36 1.6487e-01 1719 1 1 1 1 73 LEU HG .87 . 1.54 0.33 4.2326e-02 1719 1 1 1 1 73 LEU HD1 -.76 S 0.77 0.27 1.4560e-08 1719 1 1 1 1 73 LEU HD2 -2.56 M 0.76 0.28 1.9760e-32 1719 1 1 1 1 76 PRO HA 5.64 S 4.41 0.36 6.3393e-04 1719 1 1 1 1 76 PRO HB2 4.99 M 2.05 0.39 4.7555e-14 1719 1 1 1 1 76 PRO HB3 4.99 M 2.05 0.39 4.7555e-14 1719 1 1 1 1 76 PRO HG2 3.18 S 1.93 0.36 5.1617e-04 1719 1 1 1 1 76 PRO HG3 2.36 . 1.92 0.37 2.3437e-01 1719 1 1 1 1 76 PRO HD2 3.92 . 3.64 0.36 4.3670e-01 1719 1 1 1 1 76 PRO HD3 3.67 . 3.63 0.4 9.2034e-01 1719 1 1 1 1 80 ILE H 9.23 . 8.26 0.71 1.7188e-01 1719 1 1 1 1 80 ILE HA 4.79 . 4.2 0.56 2.9208e-01 1719 1 1 1 1 80 ILE HB 3.37 M 1.8 0.31 4.0944e-07 1719 1 1 1 1 80 ILE HG2 1.23 . 0.8 0.29 1.3814e-01 1719 1 1 1 1 80 ILE HG12 1.53 . 1.3 0.4 5.6529e-01 1719 1 1 1 1 80 ILE HG13 3.04 M 1.24 0.4 6.7953e-06 1719 1 1 1 1 80 ILE HD1 1.93 S 0.7 0.3 4.1315e-05 1719 1 1 1 1 83 THR H 8.98 . 8.27 0.62 2.5214e-01 1719 1 1 1 1 83 THR HA 5.03 . 4.48 0.5 2.7133e-01 1719 1 1 1 1 83 THR HB 5.64 S 4.17 0.37 7.0981e-05 1719 1 1 1 1 83 THR HG1 9.23 M 4.4 1.92 1.1882e-02 1719 1 1 1 1 83 THR HG2 3.17 S 1.16 0.28 7.0444e-13 1719 1 1 1 1 85 MET H 9.7 . 8.26 0.6 1.6395e-02 1719 1 1 1 1 85 MET HB2 12.4 M 2.03 0.38 0.0000e+00 1719 1 1 1 1 85 MET HB3 12.4 M 2.01 0.36 0.0000e+00 1719 1 1 1 1 85 MET HE -20.88 M 1.86 0.47 0.0000e+00 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 1719 _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 1719 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 1719 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 1719 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 1719 _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_