data_AVS_bmrb_pdb_report_18919 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 18919 _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 30 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 18919 1 1 1 1 81 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 18919 1 1 1 1 123 VAL Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 18919 1 1 1 2 1 HEB UNSUPPORTED . . . . . . . 18919 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 30 LEU CB 42.851 . 42.31 1.88 7.7353e-01 18919 1 1 1 1 30 LEU CG 24.616 . 26.78 1.1 4.9152e-02 18919 1 1 1 1 30 LEU CD1 19.649 . 24.72 1.59 1.4261e-03 18919 1 1 1 1 30 LEU CD2 21.770 . 24.05 1.7 1.7986e-01 18919 1 1 1 1 30 LEU H 8.112 . 8.23 0.65 8.5595e-01 18919 1 1 1 1 30 LEU HA 4.139 . 4.32 0.47 7.0016e-01 18919 1 1 1 1 30 LEU HB2 -0.050 S 1.61 0.34 1.0483e-06 18919 1 1 1 1 30 LEU HB3 1.054 . 1.52 0.36 1.9551e-01 18919 1 1 1 1 30 LEU HG -0.406 S 1.51 0.33 6.3960e-09 18919 1 1 1 1 30 LEU HD11 -2.325 A 0.75 0.28 4.6574e-28 18919 1 1 1 1 30 LEU HD12 -2.325 A 0.75 0.28 4.6574e-28 18919 1 1 1 1 30 LEU HD13 -2.325 A 0.75 0.28 4.6574e-28 18919 1 1 1 1 30 LEU HD21 -1.083 S 0.73 0.29 4.0595e-10 18919 1 1 1 1 30 LEU HD22 -1.083 S 0.73 0.29 4.0595e-10 18919 1 1 1 1 30 LEU HD23 -1.083 S 0.73 0.29 4.0595e-10 18919 1 1 1 1 30 LEU N 121.860 . 121.86 3.9 1.0000e+00 18919 1 1 1 1 81 ILE CA 60.215 . 61.61 2.68 6.0270e-01 18919 1 1 1 1 81 ILE CB 39.336 . 38.63 2.02 7.2671e-01 18919 1 1 1 1 81 ILE CG1 22.688 . 27.71 1.68 2.7963e-03 18919 1 1 1 1 81 ILE CG2 15.562 . 17.53 1.36 1.4788e-01 18919 1 1 1 1 81 ILE CD1 9.050 . 13.43 1.67 8.7222e-03 18919 1 1 1 1 81 ILE H 8.412 . 8.28 0.68 8.4608e-01 18919 1 1 1 1 81 ILE HA 4.338 . 4.18 0.56 7.7783e-01 18919 1 1 1 1 81 ILE HB 1.552 . 1.78 0.29 4.3175e-01 18919 1 1 1 1 81 ILE HG21 0.142 . 0.77 0.27 2.0023e-02 18919 1 1 1 1 81 ILE HG22 0.483 . 0.77 0.27 2.8780e-01 18919 1 1 1 1 81 ILE HG23 -0.316 S 0.77 0.27 5.7652e-05 18919 1 1 1 1 81 ILE HD11 -1.384 A 0.68 0.29 1.1011e-12 18919 1 1 1 1 81 ILE HD12 -1.384 A 0.68 0.29 1.1011e-12 18919 1 1 1 1 81 ILE HD13 -1.384 A 0.68 0.29 1.1011e-12 18919 1 1 1 1 81 ILE N 119.736 . 121.46 4.28 6.8709e-01 18919 1 1 1 1 123 VAL HA 4.207 . 4.19 0.58 9.7662e-01 18919 1 1 1 1 123 VAL HG11 -2.403 A 0.83 0.26 1.6955e-35 18919 1 1 1 1 123 VAL HG12 -2.403 A 0.83 0.26 1.6955e-35 18919 1 1 1 1 123 VAL HG13 -2.403 A 0.83 0.26 1.6955e-35 18919 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 30 LEU GLY 0.95 18919 1 1 1 1 30 LEU LEU 0.04 18919 1 1 1 1 81 ILE ILE 0.89 18919 1 1 1 1 81 ILE ALA 0.09 18919 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 18919 _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 18919 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 18919 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 18919 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 18919 _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_