data_AVS_bmrb_pdb_report_18095 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 18095 _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 62 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 18095 1 1 1 1 88 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HE2" 0.9935 18095 1 1 1 1 88 LYS . . . . . . "HA > HE3" 0.9935 18095 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 62 THR C 176.714 . 174.6 1.8 2.4022e-01 18095 1 1 1 1 62 THR CA 67.372 . 62.15 2.72 5.4877e-02 18095 1 1 1 1 62 THR CB 66.884 . 69.64 1.7 1.0498e-01 18095 1 1 1 1 62 THR CG2 18.559 . 21.44 1.39 3.8204e-02 18095 1 1 1 1 62 THR H 7.837 . 8.27 0.62 4.8494e-01 18095 1 1 1 1 62 THR HA 3.426 . 4.48 0.5 3.5031e-02 18095 1 1 1 1 62 THR HB 3.417 . 4.17 0.37 4.1837e-02 18095 1 1 1 1 62 THR HG21 -0.973 A 1.16 0.28 2.5792e-14 18095 1 1 1 1 62 THR HG22 -0.973 A 1.16 0.28 2.5792e-14 18095 1 1 1 1 62 THR HG23 -0.973 A 1.16 0.28 2.5792e-14 18095 1 1 1 1 62 THR N 116.860 . 115.7 5.05 8.1832e-01 18095 1 1 1 1 88 LYS C 177.295 . 176.46 2.05 6.8377e-01 18095 1 1 1 1 88 LYS CA 58.495 . 56.84 2.25 4.6200e-01 18095 1 1 1 1 88 LYS CB 32.464 . 32.83 1.88 8.4564e-01 18095 1 1 1 1 88 LYS CG 24.198 . 24.91 1.31 5.8678e-01 18095 1 1 1 1 88 LYS CD 30.650 . 28.78 1.39 1.7852e-01 18095 1 1 1 1 88 LYS CE 42.262 . 41.78 0.98 6.2283e-01 18095 1 1 1 1 88 LYS H 7.562 . 8.22 0.64 3.0389e-01 18095 1 1 1 1 88 LYS HA 1.850 S 4.28 0.45 6.6641e-08 18095 1 1 1 1 88 LYS HB2 -0.252 A 1.79 0.25 3.1354e-16 18095 1 1 1 1 88 LYS HB3 1.024 . 1.78 0.26 3.6411e-03 18095 1 1 1 1 88 LYS HG2 0.689 . 1.38 0.27 1.0490e-02 18095 1 1 1 1 88 LYS HG3 0.320 S 1.37 0.29 2.9382e-04 18095 1 1 1 1 88 LYS HD2 1.216 . 1.61 0.25 1.1503e-01 18095 1 1 1 1 88 LYS HD3 1.216 . 1.61 0.25 1.1503e-01 18095 1 1 1 1 88 LYS HE2 3.024 . 2.93 0.2 6.3835e-01 18095 1 1 1 1 88 LYS HE3 2.946 . 2.93 0.2 9.3624e-01 18095 1 1 1 1 88 LYS N 120.637 . 121.16 4.11 8.9874e-01 18095 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 62 THR THR 0.99 18095 1 1 1 1 88 LYS LYS 0.56 18095 1 1 1 1 88 LYS ARG 0.26 18095 1 1 1 1 88 LYS MET 0.14 18095 1 1 1 1 88 LYS GLY 0.02 18095 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 18095 _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 18095 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 18095 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 18095 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 18095 _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_