data_AVS_bmrb_pdb_report_6369 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6369 _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 6369 1 1 1 1 58 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6369 1 1 1 1 84 LEU Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 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 6369 1 1 1 1 58 CYS CA 57.4 . 57.43 3.41 9.9298e-01 6369 1 1 1 1 58 CYS CB 33.7 . 34.15 6.77 9.4700e-01 6369 1 1 1 1 58 CYS H 8.47 . 8.42 0.66 9.3961e-01 6369 1 1 1 1 58 CYS HA 4.94 . 4.73 0.57 7.1256e-01 6369 1 1 1 1 58 CYS HB2 0.17 M 2.95 0.43 1.0122e-10 6369 1 1 1 1 58 CYS HB3 2.22 . 2.98 0.45 9.1241e-02 6369 1 1 1 1 58 CYS N 120.0 . 119.95 4.79 9.9167e-01 6369 1 1 1 1 84 LEU CA 55.6 . 55.65 2.21 9.8195e-01 6369 1 1 1 1 84 LEU CB 44.4 . 42.37 1.86 2.7510e-01 6369 1 1 1 1 84 LEU CG 31.1 S 26.77 1.25 5.3221e-04 6369 1 1 1 1 84 LEU CD1 24.2 . 24.73 1.71 7.5661e-01 6369 1 1 1 1 84 LEU CD2 28.9 M 24.1 1.78 7.0045e-03 6369 1 1 1 1 84 LEU H 8.92 . 8.22 0.65 2.8151e-01 6369 1 1 1 1 84 LEU HA 5.53 . 4.32 0.47 1.0039e-02 6369 1 1 1 1 84 LEU HB2 1.66 . 1.63 0.34 9.2969e-01 6369 1 1 1 1 84 LEU HB3 2.47 . 1.57 0.36 1.2419e-02 6369 1 1 1 1 84 LEU HG 2.06 . 1.54 0.33 1.1508e-01 6369 1 1 1 1 84 LEU HD1 1.13 . 0.77 0.27 1.8242e-01 6369 1 1 1 1 84 LEU HD2 1.30 . 0.76 0.28 5.3784e-02 6369 1 1 1 1 84 LEU N 123.1 . 121.98 4.07 7.8317e-01 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.PRTL_comp_type _AVS_analysis.PRTL_probability_score 6369 1 1 1 1 58 CYS CYS 0.2 6369 1 1 1 1 58 CYS GLN 0.19 6369 1 1 1 1 58 CYS LYS 0.17 6369 1 1 1 1 58 CYS MET 0.16 6369 1 1 1 1 58 CYS GLU 0.06 6369 1 1 1 1 58 CYS TRP 0.05 6369 1 1 1 1 58 CYS ARG 0.04 6369 1 1 1 1 58 CYS VAL 0.04 6369 1 1 1 1 58 CYS HIS 0.04 6369 1 1 1 1 84 LEU CYS 0.36 6369 1 1 1 1 84 LEU ARG 0.28 6369 1 1 1 1 84 LEU GLY 0.24 6369 1 1 1 1 84 LEU LYS 0.05 6369 1 1 1 1 84 LEU MET 0.04 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6369 _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 6369 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 6369 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6369 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6369 _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_