data_AVS_bmrb_pdb_report_5959 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5959 _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 5959 1 1 1 1 35 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5959 1 1 1 1 74 THR Anomalous Consistent Consistent Consistent Anomalous Indeterminable . . 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 5959 1 1 1 1 35 CYS C 173.8 . 174.78 1.99 6.2239e-01 5959 1 1 1 1 35 CYS CA 58.3 . 57.43 3.41 7.9862e-01 5959 1 1 1 1 35 CYS CB 28.8 . 34.15 6.77 4.2938e-01 5959 1 1 1 1 35 CYS H 8.88 . 8.42 0.66 4.8582e-01 5959 1 1 1 1 35 CYS HA 4.61 . 4.73 0.57 8.3326e-01 5959 1 1 1 1 35 CYS HB2 2.55 . 2.95 0.43 3.5225e-01 5959 1 1 1 1 35 CYS HB3 2.61 . 2.98 0.45 4.1095e-01 5959 1 1 1 1 35 CYS HG 0.70 M 1.66 0.48 4.5500e-02 5959 1 1 1 1 35 CYS N 124.9 . 119.95 4.79 3.0142e-01 5959 1 1 1 1 74 THR CA 69.7 M 62.15 2.72 5.5077e-03 5959 1 1 1 1 74 THR HA 4.17 . 4.48 0.5 5.3526e-01 5959 1 1 1 1 74 THR HG2 1.09 . 1.16 0.28 8.0259e-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 5959 1 1 1 1 35 CYS LYS 0.14 5959 1 1 1 1 35 CYS TRP 0.14 5959 1 1 1 1 35 CYS GLN 0.12 5959 1 1 1 1 35 CYS GLU 0.12 5959 1 1 1 1 35 CYS CYS 0.12 5959 1 1 1 1 35 CYS HIS 0.1 5959 1 1 1 1 35 CYS ARG 0.09 5959 1 1 1 1 35 CYS ILE 0.07 5959 1 1 1 1 35 CYS LEU 0.02 5959 1 1 1 1 35 CYS MET 0.02 5959 1 1 1 1 74 THR VAL 0.64 5959 1 1 1 1 74 THR THR 0.2 5959 1 1 1 1 74 THR ILE 0.12 5959 1 1 1 1 74 THR CYS 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5959 _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 5959 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 5959 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5959 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5959 _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_