data_AVS_bmrb_pdb_report_4050 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4050 _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 33 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4050 1 1 1 1 38 VAL Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4050 1 1 1 2 21 FE UNSUPPORTED . . . . . . . 4050 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 33 ILE CA 64.31 . 61.61 2.68 3.1371e-01 4050 1 1 1 1 33 ILE CB 38.67 . 38.63 2.02 9.8420e-01 4050 1 1 1 1 33 ILE CG1 27.87 . 27.71 1.68 9.2413e-01 4050 1 1 1 1 33 ILE CG2 16.03 . 17.53 1.36 2.7005e-01 4050 1 1 1 1 33 ILE CD1 12.3 . 13.43 1.67 4.9863e-01 4050 1 1 1 1 33 ILE H 6.9 . 8.28 0.68 4.2416e-02 4050 1 1 1 1 33 ILE HA 3.66 . 4.18 0.56 3.5311e-01 4050 1 1 1 1 33 ILE HB 0.67 S 1.78 0.29 1.2941e-04 4050 1 1 1 1 33 ILE HG12 0.12 . 1.28 0.4 3.7316e-03 4050 1 1 1 1 33 ILE HG13 1.04 . 1.19 0.41 7.1447e-01 4050 1 1 1 1 33 ILE HG21 0.36 . 0.77 0.27 1.2888e-01 4050 1 1 1 1 33 ILE HG22 0.36 . 0.77 0.27 1.2888e-01 4050 1 1 1 1 33 ILE HG23 0.36 . 0.77 0.27 1.2888e-01 4050 1 1 1 1 33 ILE HD11 -1.11 A 0.68 0.29 6.7255e-10 4050 1 1 1 1 33 ILE HD12 -1.11 A 0.68 0.29 6.7255e-10 4050 1 1 1 1 33 ILE HD13 -1.11 A 0.68 0.29 6.7255e-10 4050 1 1 1 1 33 ILE N 124.55 . 121.46 4.28 4.7032e-01 4050 1 1 1 1 38 VAL CA 70.39 A 62.49 2.86 5.7407e-03 4050 1 1 1 1 38 VAL CB 37.5 . 32.73 1.79 7.7033e-03 4050 1 1 1 1 38 VAL H 7.28 . 8.29 0.67 1.3169e-01 4050 1 1 1 1 38 VAL N 122.86 . 121.14 4.54 7.0480e-01 4050 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 33 ILE ILE 0.83 4050 1 1 1 1 33 ILE CYS 0.16 4050 1 1 1 1 38 VAL ILE 0.71 4050 1 1 1 1 38 VAL CYS 0.17 4050 1 1 1 1 38 VAL VAL 0.11 4050 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4050 _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 4050 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 4050 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 4050 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4050 _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_