data_AVS_bmrb_pdb_report_18922 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 18922 _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 27 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 18922 1 1 1 1 42 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . . 18922 1 1 1 1 116 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 18922 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 27 CYS C 175.500 . 174.95 2.07 7.9047e-01 18922 1 1 1 1 27 CYS CA 56.358 . 58.3 3.33 5.5977e-01 18922 1 1 1 1 27 CYS CB 29.724 . 32.49 6.01 6.4535e-01 18922 1 1 1 1 27 CYS H 8.935 . 8.39 0.67 4.1597e-01 18922 1 1 1 1 27 CYS HA 7.065 A 4.66 0.55 1.2270e-05 18922 1 1 1 1 27 CYS HB2 2.785 . 2.96 0.44 6.9083e-01 18922 1 1 1 1 27 CYS HB3 2.423 . 2.89 0.46 3.1000e-01 18922 1 1 1 1 27 CYS N 127.280 . 120.17 4.64 1.2544e-01 18922 1 1 1 1 42 SER C 178.890 . 174.62 1.72 1.3044e-02 18922 1 1 1 1 42 SER CA 58.700 . 58.72 2.07 9.9229e-01 18922 1 1 1 1 42 SER CB 64.560 . 63.8 1.48 6.0759e-01 18922 1 1 1 1 42 SER H 7.404 . 8.28 0.59 1.3761e-01 18922 1 1 1 1 42 SER HA 4.394 . 4.48 0.4 8.2977e-01 18922 1 1 1 1 42 SER HB2 1.608 A 3.88 0.25 1.0088e-19 18922 1 1 1 1 42 SER HB3 1.608 S 3.85 0.27 1.0092e-16 18922 1 1 1 1 42 SER N 109.773 . 116.28 3.52 6.4519e-02 18922 1 1 1 1 116 LEU C 178.073 . 176.99 1.98 5.8440e-01 18922 1 1 1 1 116 LEU CA 56.480 . 55.62 2.13 6.8639e-01 18922 1 1 1 1 116 LEU CB 40.740 . 42.31 1.88 4.0366e-01 18922 1 1 1 1 116 LEU H 8.191 . 8.23 0.65 9.5216e-01 18922 1 1 1 1 116 LEU HA 4.658 . 4.32 0.47 4.7205e-01 18922 1 1 1 1 116 LEU HB2 3.958 A 1.61 0.34 4.9892e-12 18922 1 1 1 1 116 LEU HB3 3.958 A 1.52 0.36 1.2682e-11 18922 1 1 1 1 116 LEU N 117.245 . 121.86 3.9 2.3668e-01 18922 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 27 CYS HIS 0.17 18922 1 1 1 1 27 CYS GLN 0.16 18922 1 1 1 1 27 CYS GLU 0.15 18922 1 1 1 1 27 CYS ARG 0.15 18922 1 1 1 1 27 CYS CYS 0.13 18922 1 1 1 1 27 CYS LYS 0.13 18922 1 1 1 1 27 CYS MET 0.06 18922 1 1 1 1 27 CYS ILE 0.01 18922 1 1 1 1 42 SER SER 0.99 18922 1 1 1 1 116 LEU PHE 0.2 18922 1 1 1 1 116 LEU ASP 0.18 18922 1 1 1 1 116 LEU LEU 0.17 18922 1 1 1 1 116 LEU TYR 0.17 18922 1 1 1 1 116 LEU LYS 0.09 18922 1 1 1 1 116 LEU CYS 0.09 18922 1 1 1 1 116 LEU ASN 0.03 18922 1 1 1 1 116 LEU ILE 0.02 18922 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 18922 _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 18922 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 18922 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 18922 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 18922 _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_