data_AVS_bmrb_pdb_report_34487 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 34487 _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 GLN Anomalous Consistent Consistent Consistent Consistent Anomalous . . 34487 1 1 1 1 37 VAL Anomalous Consistent Consistent Consistent Suspicious Anomalous . . 34487 1 1 1 1 47 CYS Anomalous Consistent Suspicious Anomalous Anomalous Consistent "H > HB2" 0.9986 34487 1 1 1 1 47 CYS . . . . . . "H > HB3" 0.9986 34487 1 1 1 2 41 SF UNSUPPORTED . . . . . . . 34487 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 GLN C 175.378 . 176.31 1.95 6.3269e-01 34487 1 1 1 1 27 GLN CA 58.776 . 56.57 2.14 3.0262e-01 34487 1 1 1 1 27 GLN H 9.616 . 8.22 0.59 1.7977e-02 34487 1 1 1 1 27 GLN HA 4.978 . 4.27 0.44 1.0760e-01 34487 1 1 1 1 27 GLN HB2 2.747 . 2.05 0.25 5.3035e-03 34487 1 1 1 1 27 GLN HB3 2.458 . 2.02 0.28 1.1775e-01 34487 1 1 1 1 27 GLN N 141.703 A 119.89 3.6 1.3683e-09 34487 1 1 1 1 37 VAL C 173.922 . 175.62 1.9 3.7149e-01 34487 1 1 1 1 37 VAL CA 62.996 . 62.49 2.86 8.5957e-01 34487 1 1 1 1 37 VAL CB 36.821 . 32.73 1.79 2.2285e-02 34487 1 1 1 1 37 VAL CG1 25.972 S 21.49 1.36 9.8216e-04 34487 1 1 1 1 37 VAL CG2 23.883 . 21.26 1.56 9.2683e-02 34487 1 1 1 1 37 VAL H 7.001 . 8.29 0.67 5.4370e-02 34487 1 1 1 1 37 VAL HA 5.017 . 4.19 0.58 1.5391e-01 34487 1 1 1 1 37 VAL HG21 1.239 . 0.8 0.28 1.1691e-01 34487 1 1 1 1 37 VAL HG22 1.239 . 0.8 0.28 1.1691e-01 34487 1 1 1 1 37 VAL HG23 1.239 . 0.8 0.28 1.1691e-01 34487 1 1 1 1 37 VAL N 149.900 A 121.14 4.54 2.3765e-10 34487 1 1 1 1 47 CYS C 170.612 . 174.95 2.07 3.6113e-02 34487 1 1 1 1 47 CYS CA 90.000 A 58.3 3.33 1.7398e-21 34487 1 1 1 1 47 CYS CB 88.300 A 32.49 6.01 1.5991e-20 34487 1 1 1 1 47 CYS H 6.470 . 8.39 0.67 4.1613e-03 34487 1 1 1 1 47 CYS HB2 8.950 A 2.96 0.44 3.3229e-42 34487 1 1 1 1 47 CYS HB3 7.990 A 2.89 0.46 1.4514e-28 34487 1 1 1 1 47 CYS N 118.867 . 120.17 4.64 7.7885e-01 34487 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 GLN SER 0.14 34487 1 1 1 1 27 GLN CYS 0.12 34487 1 1 1 1 27 GLN TYR 0.11 34487 1 1 1 1 27 GLN PHE 0.11 34487 1 1 1 1 27 GLN TRP 0.09 34487 1 1 1 1 27 GLN GLU 0.07 34487 1 1 1 1 27 GLN LYS 0.05 34487 1 1 1 1 27 GLN ARG 0.05 34487 1 1 1 1 27 GLN HIS 0.04 34487 1 1 1 1 27 GLN GLN 0.04 34487 1 1 1 1 27 GLN ILE 0.04 34487 1 1 1 1 27 GLN VAL 0.02 34487 1 1 1 1 27 GLN THR 0.02 34487 1 1 1 1 27 GLN LEU 0.02 34487 1 1 1 1 37 VAL CYS 0.99 34487 1 1 1 1 47 CYS TRP 0.94 34487 1 1 1 1 47 CYS CYS 0.05 34487 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 34487 _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 34487 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 34487 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 34487 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 34487 _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_