data_AVS_bmrb_pdb_report_5791 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5791 _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 6 LEU Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 5791 1 1 1 1 36 GLU Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HG3" 1.0000 5791 1 1 1 2 1 DC UNSUPPORTED . . . . . . . 5791 1 1 1 2 2 DG UNSUPPORTED . . . . . . . 5791 1 1 1 2 3 DA UNSUPPORTED . . . . . . . 5791 1 1 1 2 4 DT UNSUPPORTED . . . . . . . 5791 1 1 1 2 5 DA UNSUPPORTED . . . . . . . 5791 1 1 1 2 6 DA UNSUPPORTED . . . . . . . 5791 1 1 1 2 7 DG UNSUPPORTED . . . . . . . 5791 1 1 1 2 8 DA UNSUPPORTED . . . . . . . 5791 1 1 1 2 9 DT UNSUPPORTED . . . . . . . 5791 1 1 1 3 1 DA UNSUPPORTED . . . . . . . 5791 1 1 1 3 2 DT UNSUPPORTED . . . . . . . 5791 1 1 1 3 3 DC UNSUPPORTED . . . . . . . 5791 1 1 1 3 4 DT UNSUPPORTED . . . . . . . 5791 1 1 1 3 5 DT UNSUPPORTED . . . . . . . 5791 1 1 1 3 6 DA UNSUPPORTED . . . . . . . 5791 1 1 1 3 7 DT UNSUPPORTED . . . . . . . 5791 1 1 1 3 8 DC UNSUPPORTED . . . . . . . 5791 1 1 1 3 9 DG UNSUPPORTED . . . . . . . 5791 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 6 LEU C 177.900 . 176.97 2.09 6.5634e-01 5791 1 1 1 1 6 LEU CA 58.650 . 55.65 2.21 1.7463e-01 5791 1 1 1 1 6 LEU CD2 41.770 A 24.1 1.78 3.1778e-23 5791 1 1 1 1 6 LEU H 9.057 . 8.22 0.65 1.9785e-01 5791 1 1 1 1 6 LEU HA 3.658 . 4.32 0.47 1.5898e-01 5791 1 1 1 1 6 LEU HB2 1.718 . 1.63 0.34 7.9577e-01 5791 1 1 1 1 6 LEU HB3 1.180 . 1.57 0.36 2.7866e-01 5791 1 1 1 1 6 LEU HG 1.770 . 1.54 0.33 4.8582e-01 5791 1 1 1 1 6 LEU HD11 0.766 . 0.77 0.27 9.8818e-01 5791 1 1 1 1 6 LEU HD12 0.766 . 0.77 0.27 9.8818e-01 5791 1 1 1 1 6 LEU HD13 0.766 . 0.77 0.27 9.8818e-01 5791 1 1 1 1 6 LEU HD21 0.378 . 0.76 0.28 1.7248e-01 5791 1 1 1 1 6 LEU HD22 0.378 . 0.76 0.28 1.7248e-01 5791 1 1 1 1 6 LEU HD23 0.378 . 0.76 0.28 1.7248e-01 5791 1 1 1 1 6 LEU N 119.210 . 121.98 4.07 4.9613e-01 5791 1 1 1 1 36 GLU C 179.200 . 176.93 2.11 2.8200e-01 5791 1 1 1 1 36 GLU CA 59.500 . 57.42 2.19 3.4223e-01 5791 1 1 1 1 36 GLU H 8.357 . 8.34 0.61 9.7777e-01 5791 1 1 1 1 36 GLU HA 4.050 . 4.26 0.43 6.2529e-01 5791 1 1 1 1 36 GLU HB2 2.110 . 2.04 0.22 7.5035e-01 5791 1 1 1 1 36 GLU HB3 2.110 . 2.04 0.23 7.6086e-01 5791 1 1 1 1 36 GLU HG2 2.475 . 2.31 0.21 4.3204e-01 5791 1 1 1 1 36 GLU HG3 4.311 A 2.31 0.21 1.5946e-21 5791 1 1 1 1 36 GLU N 117.260 . 120.68 3.68 3.5271e-01 5791 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 6 LEU LYS 0.3 5791 1 1 1 1 6 LEU CYS 0.2 5791 1 1 1 1 6 LEU TYR 0.2 5791 1 1 1 1 6 LEU ARG 0.15 5791 1 1 1 1 6 LEU ILE 0.07 5791 1 1 1 1 6 LEU ASP 0.04 5791 1 1 1 1 36 GLU SER 0.14 5791 1 1 1 1 36 GLU TYR 0.13 5791 1 1 1 1 36 GLU CYS 0.12 5791 1 1 1 1 36 GLU ILE 0.1 5791 1 1 1 1 36 GLU GLU 0.07 5791 1 1 1 1 36 GLU THR 0.07 5791 1 1 1 1 36 GLU VAL 0.07 5791 1 1 1 1 36 GLU ARG 0.06 5791 1 1 1 1 36 GLU LYS 0.05 5791 1 1 1 1 36 GLU HIS 0.04 5791 1 1 1 1 36 GLU GLN 0.04 5791 1 1 1 1 36 GLU MET 0.03 5791 1 1 1 1 36 GLU LEU 0.01 5791 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5791 _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 5791 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 5791 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 5791 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5791 _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_