data_AVS_bmrb_pdb_report_15001 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15001 _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 42 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15001 1 1 1 1 86 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15001 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 42 ILE CA 59.016 . 61.59 2.78 3.5450e-01 15001 1 1 1 1 42 ILE CB 42.999 . 38.58 2.09 3.4485e-02 15001 1 1 1 1 42 ILE CG1 25.165 . 27.65 2.32 2.8412e-01 15001 1 1 1 1 42 ILE CG2 18.988 . 17.36 1.6 3.0892e-01 15001 1 1 1 1 42 ILE CD1 13.569 . 13.41 1.91 9.3366e-01 15001 1 1 1 1 42 ILE H 9.794 . 8.26 0.71 3.0729e-02 15001 1 1 1 1 42 ILE HA 6.362 A 4.2 0.56 1.1306e-04 15001 1 1 1 1 42 ILE HB 2.389 . 1.8 0.31 5.7433e-02 15001 1 1 1 1 42 ILE HG12 1.331 . 1.3 0.4 9.3823e-01 15001 1 1 1 1 42 ILE HG13 1.785 . 1.24 0.4 1.7304e-01 15001 1 1 1 1 42 ILE HG21 1.415 . 0.8 0.29 3.3948e-02 15001 1 1 1 1 42 ILE HG22 1.415 . 0.8 0.29 3.3948e-02 15001 1 1 1 1 42 ILE HG23 1.415 . 0.8 0.29 3.3948e-02 15001 1 1 1 1 42 ILE HD11 0.978 . 0.7 0.3 3.5410e-01 15001 1 1 1 1 42 ILE HD12 0.978 . 0.7 0.3 3.5410e-01 15001 1 1 1 1 42 ILE HD13 0.978 . 0.7 0.3 3.5410e-01 15001 1 1 1 1 42 ILE N 124.667 . 121.6 4.72 5.1583e-01 15001 1 1 1 1 86 CYS CA 56.645 . 57.43 3.41 8.1793e-01 15001 1 1 1 1 86 CYS CB 32.174 . 34.15 6.77 7.7038e-01 15001 1 1 1 1 86 CYS H 10.982 A 8.42 0.66 1.0368e-04 15001 1 1 1 1 86 CYS HA 5.488 . 4.73 0.57 1.8358e-01 15001 1 1 1 1 86 CYS HB2 3.625 . 2.95 0.43 1.1647e-01 15001 1 1 1 1 86 CYS HB3 2.955 . 2.98 0.45 9.5570e-01 15001 1 1 1 1 86 CYS N 126.181 . 119.95 4.79 1.9331e-01 15001 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 42 ILE CYS 0.55 15001 1 1 1 1 42 ILE ILE 0.26 15001 1 1 1 1 42 ILE GLY 0.14 15001 1 1 1 1 42 ILE ALA 0.02 15001 1 1 1 1 86 CYS MET 0.16 15001 1 1 1 1 86 CYS LYS 0.16 15001 1 1 1 1 86 CYS CYS 0.16 15001 1 1 1 1 86 CYS ARG 0.11 15001 1 1 1 1 86 CYS TRP 0.1 15001 1 1 1 1 86 CYS HIS 0.1 15001 1 1 1 1 86 CYS GLU 0.08 15001 1 1 1 1 86 CYS GLN 0.06 15001 1 1 1 1 86 CYS VAL 0.02 15001 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15001 _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 15001 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 15001 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 15001 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15001 _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_