data_AVS_bmrb_pdb_report_15577 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15577 _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 8 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE2 > HB2" 0.9970 15577 1 1 1 1 8 LYS . . . . . . "HE2 > HB3" 0.9957 15577 1 1 1 1 8 LYS . . . . . . "HE2 > HG2" 0.9988 15577 1 1 1 1 8 LYS . . . . . . "HE2 > HG3" 0.9987 15577 1 1 1 1 62 THR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15577 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 8 LYS C 178.937 . 176.46 2.05 2.2693e-01 15577 1 1 1 1 8 LYS CA 61.407 . 56.84 2.25 4.2379e-02 15577 1 1 1 1 8 LYS CB 34.268 . 32.83 1.88 4.4434e-01 15577 1 1 1 1 8 LYS CG 26.632 . 24.91 1.31 1.8868e-01 15577 1 1 1 1 8 LYS CD 29.348 . 28.78 1.39 6.8281e-01 15577 1 1 1 1 8 LYS CE 41.474 . 41.78 0.98 7.5485e-01 15577 1 1 1 1 8 LYS H 8.516 . 8.22 0.64 6.4372e-01 15577 1 1 1 1 8 LYS HA 4.098 . 4.28 0.45 6.8589e-01 15577 1 1 1 1 8 LYS HB2 1.901 . 1.79 0.25 6.5704e-01 15577 1 1 1 1 8 LYS HB3 1.611 . 1.78 0.26 5.1569e-01 15577 1 1 1 1 8 LYS HG2 1.61 . 1.38 0.27 3.9430e-01 15577 1 1 1 1 8 LYS HG3 1.61 . 1.37 0.29 4.0791e-01 15577 1 1 1 1 8 LYS HD2 0.103 A 1.61 0.25 1.6600e-09 15577 1 1 1 1 8 LYS HD3 0.676 S 1.61 0.25 1.8697e-04 15577 1 1 1 1 8 LYS HE2 1.57 S 2.93 0.2 1.0462e-11 15577 1 1 1 1 8 LYS HE3 2.18 S 2.93 0.2 1.7683e-04 15577 1 1 1 1 8 LYS N 117.956 . 121.16 4.11 4.3565e-01 15577 1 1 1 1 62 THR C 175.771 . 174.6 1.8 5.1533e-01 15577 1 1 1 1 62 THR CA 69.623 A 62.15 2.72 6.0065e-03 15577 1 1 1 1 62 THR CB 68.451 . 69.64 1.7 4.8429e-01 15577 1 1 1 1 62 THR CG2 21.878 . 21.44 1.39 7.5268e-01 15577 1 1 1 1 62 THR H 8.104 . 8.27 0.62 7.8890e-01 15577 1 1 1 1 62 THR HA 3.888 . 4.48 0.5 2.3641e-01 15577 1 1 1 1 62 THR HB 4.192 . 4.17 0.37 9.5259e-01 15577 1 1 1 1 62 THR HG21 1.136 . 1.16 0.28 9.3169e-01 15577 1 1 1 1 62 THR HG22 1.136 . 1.16 0.28 9.3169e-01 15577 1 1 1 1 62 THR HG23 1.136 . 1.16 0.28 9.3169e-01 15577 1 1 1 1 62 THR N 119.285 . 115.7 5.05 4.7777e-01 15577 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 8 LYS LYS 0.56 15577 1 1 1 1 8 LYS ARG 0.41 15577 1 1 1 1 8 LYS GLY 0.01 15577 1 1 1 1 62 THR THR 0.99 15577 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15577 _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.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 15577 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 15577 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 15577 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15577 _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_