data_AVS_bmrb_pdb_report_18963 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 18963 _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 10 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 18963 1 1 1 1 23 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 18963 1 1 1 2 1 ZN UNSUPPORTED . . . . . . . 18963 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 10 CYS C 176.5 . 174.95 2.07 4.5398e-01 18963 1 1 1 1 10 CYS CA 59.0 . 58.3 3.33 8.3350e-01 18963 1 1 1 1 10 CYS CB 30.1 . 32.49 6.01 6.9087e-01 18963 1 1 1 1 10 CYS H 7.76 D 8.39 0.67 3.4706e-01 18963 1 1 1 1 10 CYS HA 3.93 D 4.66 0.55 1.8442e-01 18963 1 1 1 1 10 CYS HB2 2.37 D 2.96 0.44 1.7995e-01 18963 1 1 1 1 10 CYS HB3 4.76 A 2.89 0.46 4.7988e-05 18963 1 1 1 1 10 CYS N 114.9 . 120.17 4.64 2.5605e-01 18963 1 1 1 1 23 CYS C 174.4 . 174.95 2.07 7.9047e-01 18963 1 1 1 1 23 CYS CA 56.6 . 58.3 3.33 6.0969e-01 18963 1 1 1 1 23 CYS CB 27.1 . 32.49 6.01 3.6981e-01 18963 1 1 1 1 23 CYS H 8.00 D 8.39 0.67 5.6051e-01 18963 1 1 1 1 23 CYS HA 4.39 D 4.66 0.55 6.2349e-01 18963 1 1 1 1 23 CYS HB2 -0.01 S 2.96 0.44 1.4785e-11 18963 1 1 1 1 23 CYS HB3 1.58 D 2.89 0.46 4.4019e-03 18963 1 1 1 1 23 CYS HG 0.10 A 1.98 1.38 1.7310e-01 18963 1 1 1 1 23 CYS N 128.4 . 120.17 4.64 7.6112e-02 18963 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.PRTL_comp_type _AVS_analysis.PRTL_probability_score _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 10 CYS CYS 0.19 18963 1 1 1 1 10 CYS TRP 0.18 18963 1 1 1 1 10 CYS GLU 0.15 18963 1 1 1 1 10 CYS ARG 0.12 18963 1 1 1 1 10 CYS HIS 0.11 18963 1 1 1 1 10 CYS GLN 0.09 18963 1 1 1 1 10 CYS ILE 0.04 18963 1 1 1 1 10 CYS MET 0.03 18963 1 1 1 1 10 CYS VAL 0.03 18963 1 1 1 1 23 CYS ARG 0.24 18963 1 1 1 1 23 CYS LEU 0.21 18963 1 1 1 1 23 CYS CYS 0.14 18963 1 1 1 1 23 CYS GLN 0.12 18963 1 1 1 1 23 CYS TRP 0.08 18963 1 1 1 1 23 CYS HIS 0.07 18963 1 1 1 1 23 CYS GLU 0.05 18963 1 1 1 1 23 CYS ILE 0.04 18963 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 18963 _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 18963 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 18963 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 18963 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 18963 _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_