data_AVS_bmrb_pdb_report_6826 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6826 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 6826 1 1 1 1 4 ILE Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CG1 > CG2" 0.9944 6826 1 1 1 1 42 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 6826 1 1 1 1 4 ILE C 181.054 . 175.82 1.95 7.2725e-03 6826 1 1 1 1 4 ILE CA 60.854 . 61.59 2.78 7.9120e-01 6826 1 1 1 1 4 ILE CB 38.741 . 38.58 2.09 9.3860e-01 6826 1 1 1 1 4 ILE CG1 18.093 S 27.65 2.32 3.7987e-05 6826 1 1 1 1 4 ILE CG2 27.165 M 17.36 1.6 8.8921e-10 6826 1 1 1 1 4 ILE CD1 12.313 . 13.41 1.91 5.6573e-01 6826 1 1 1 1 4 ILE H 8.563 . 8.26 0.71 6.6955e-01 6826 1 1 1 1 4 ILE HA 4.913 . 4.2 0.56 2.0294e-01 6826 1 1 1 1 4 ILE HB 2.458 . 1.8 0.31 3.3789e-02 6826 1 1 1 1 4 ILE HG2 1.196 . 0.8 0.29 1.7209e-01 6826 1 1 1 1 4 ILE HG12 1.353 . 1.3 0.4 8.9459e-01 6826 1 1 1 1 4 ILE HG13 1.598 . 1.24 0.4 3.7079e-01 6826 1 1 1 1 4 ILE HD1 1.275 . 0.7 0.3 5.5280e-02 6826 1 1 1 1 4 ILE N 120.951 . 121.6 4.72 8.9064e-01 6826 1 1 1 1 42 LYS C 176.616 . 176.46 2.05 9.3934e-01 6826 1 1 1 1 42 LYS CA 54.848 . 56.84 2.25 3.7598e-01 6826 1 1 1 1 42 LYS CB 34.777 . 32.83 1.88 3.0037e-01 6826 1 1 1 1 42 LYS CG 21.987 . 24.91 1.31 2.5661e-02 6826 1 1 1 1 42 LYS CE 44.728 . 41.78 0.98 2.6283e-03 6826 1 1 1 1 42 LYS H 8.153 . 8.22 0.64 9.1662e-01 6826 1 1 1 1 42 LYS HA 5.327 . 4.28 0.45 1.9983e-02 6826 1 1 1 1 42 LYS HB2 1.967 . 1.79 0.25 4.7895e-01 6826 1 1 1 1 42 LYS HB3 2.423 . 1.78 0.26 1.3396e-02 6826 1 1 1 1 42 LYS HG2 1.365 . 1.38 0.27 9.5570e-01 6826 1 1 1 1 42 LYS HG3 1.197 . 1.37 0.29 5.5081e-01 6826 1 1 1 1 42 LYS HE2 3.874 S 2.93 0.2 2.3584e-06 6826 1 1 1 1 42 LYS HE3 4.550 M 2.93 0.2 5.4959e-16 6826 1 1 1 1 42 LYS N 117.326 . 121.16 4.11 3.5090e-01 stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 6826 1 1 1 1 4 ILE CYS 0.99 6826 1 1 1 1 42 LYS CYS 0.46 6826 1 1 1 1 42 LYS GLY 0.41 6826 1 1 1 1 42 LYS ALA 0.11 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6826 _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.Entry_ID _Vendor.Software_ID _Vendor.Name _Vendor.Address _Vendor.Electronic_address 6826 1 "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu stop_ loop_ _Task.Entry_ID _Task.Software_ID _Task.Task 6826 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6826 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6826 _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_