data_AVS_bmrb_pdb_report_6910 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6910 _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 6910 1 1 1 1 15 VAL Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6910 1 1 1 1 102 ILE Anomalous Consistent Consistent Suspicious Anomalous 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 6910 1 1 1 1 15 VAL CA 63.9 . 62.48 3.04 6.4042e-01 6910 1 1 1 1 15 VAL CB 34.5 . 32.66 1.91 3.3537e-01 6910 1 1 1 1 15 VAL CG1 21.4 . 21.38 1.53 9.8957e-01 6910 1 1 1 1 15 VAL CG2 20.7 . 21.31 1.76 7.2890e-01 6910 1 1 1 1 15 VAL H 11.66 M 8.29 0.71 2.0699e-06 6910 1 1 1 1 15 VAL HA 4.43 . 4.16 0.57 6.3572e-01 6910 1 1 1 1 15 VAL HB 2.21 . 1.99 0.33 5.0499e-01 6910 1 1 1 1 15 VAL HG1 0.97 . 0.84 0.27 6.3017e-01 6910 1 1 1 1 15 VAL HG2 1.08 . 0.83 0.29 3.8865e-01 6910 1 1 1 1 15 VAL N 123.7 . 121.02 4.96 5.8897e-01 6910 1 1 1 1 102 ILE CA 56.9 . 61.59 2.78 9.1594e-02 6910 1 1 1 1 102 ILE CB 45.4 M 38.58 2.09 1.1018e-03 6910 1 1 1 1 102 ILE CG1 26.4 . 27.65 2.32 5.9003e-01 6910 1 1 1 1 102 ILE CG2 20.6 . 17.36 1.6 4.2867e-02 6910 1 1 1 1 102 ILE CD1 14.6 . 13.41 1.91 5.3326e-01 6910 1 1 1 1 102 ILE H 6.90 . 8.26 0.71 5.5430e-02 6910 1 1 1 1 102 ILE HA 5.09 . 4.2 0.56 1.1200e-01 6910 1 1 1 1 102 ILE HB 1.16 . 1.8 0.31 3.8969e-02 6910 1 1 1 1 102 ILE HG2 -0.06 . 0.8 0.29 3.0217e-03 6910 1 1 1 1 102 ILE HG12 0.71 . 1.3 0.4 1.4021e-01 6910 1 1 1 1 102 ILE HG13 0.16 . 1.24 0.4 6.9339e-03 6910 1 1 1 1 102 ILE HD1 -0.59 S 0.7 0.3 1.7080e-05 6910 1 1 1 1 102 ILE N 107.5 . 121.6 4.72 2.8146e-03 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 6910 1 1 1 1 15 VAL VAL 0.83 6910 1 1 1 1 15 VAL CYS 0.15 6910 1 1 1 1 102 ILE GLY 0.59 6910 1 1 1 1 102 ILE CYS 0.32 6910 1 1 1 1 102 ILE ALA 0.07 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6910 _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 6910 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 6910 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6910 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6910 _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_