data_AVS_bmrb_pdb_report_6131 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6131 _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 23 LEU Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6131 1 1 1 1 56 PHE Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 1.0000 6131 1 1 1 1 56 PHE . . . . . . "HD1 > HB2" 0.9990 6131 1 1 1 1 56 PHE . . . . . . "HE1 > HB2" 0.9989 6131 1 1 1 1 56 PHE . . . . . . "HZ > HB2" 0.9986 6131 1 1 1 1 61 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB3" 0.9952 6131 1 1 1 1 66 ARG Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD2 > HG2" 0.9976 6131 1 1 1 1 74 ILE Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6131 1 1 1 2 1 HEM UNSUPPORTED . . . . . . . 6131 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 23 LEU H 8.341 . 8.23 0.65 8.6441e-01 6131 1 1 1 1 23 LEU HA 4.357 . 4.32 0.47 9.3725e-01 6131 1 1 1 1 23 LEU HB2 1.245 . 1.61 0.34 2.8303e-01 6131 1 1 1 1 23 LEU HB3 0.138 S 1.52 0.36 1.2359e-04 6131 1 1 1 1 23 LEU HG -0.232 S 1.51 0.33 1.3004e-07 6131 1 1 1 1 23 LEU HD11 -2.160 A 0.75 0.28 2.6723e-25 6131 1 1 1 1 23 LEU HD12 -2.160 A 0.75 0.28 2.6723e-25 6131 1 1 1 1 23 LEU HD13 -2.160 A 0.75 0.28 2.6723e-25 6131 1 1 1 1 23 LEU HD21 -0.840 S 0.73 0.29 6.1703e-08 6131 1 1 1 1 23 LEU HD22 -0.840 S 0.73 0.29 6.1703e-08 6131 1 1 1 1 23 LEU HD23 -0.840 S 0.73 0.29 6.1703e-08 6131 1 1 1 1 56 PHE H 7.977 . 8.36 0.72 5.9476e-01 6131 1 1 1 1 56 PHE HB2 7.979 A 3 0.37 2.8098e-41 6131 1 1 1 1 56 PHE HD1 7.038 . 7.06 0.31 9.4342e-01 6131 1 1 1 1 56 PHE HE1 6.793 . 7.08 0.31 3.5455e-01 6131 1 1 1 1 56 PHE HZ 7.274 . 7 0.42 5.1416e-01 6131 1 1 1 1 61 HIS H 11.652 S 8.24 0.68 5.2308e-07 6131 1 1 1 1 61 HIS HA 7.437 S 4.61 0.43 4.8844e-11 6131 1 1 1 1 61 HIS HB3 9.746 A 3.04 0.38 1.0661e-69 6131 1 1 1 1 66 ARG H 9.297 . 8.24 0.61 8.3134e-02 6131 1 1 1 1 66 ARG HA 4.375 . 4.3 0.46 8.7048e-01 6131 1 1 1 1 66 ARG HB2 2.584 . 1.79 0.27 3.2743e-03 6131 1 1 1 1 66 ARG HB3 2.667 . 1.76 0.28 1.1983e-03 6131 1 1 1 1 66 ARG HG2 3.927 A 1.57 0.27 2.5551e-18 6131 1 1 1 1 66 ARG HG3 2.927 S 1.54 0.29 1.7291e-06 6131 1 1 1 1 66 ARG HD2 3.249 . 3.12 0.24 5.9092e-01 6131 1 1 1 1 66 ARG HD3 4.184 S 3.1 0.26 3.0563e-05 6131 1 1 1 1 74 ILE H 8.582 . 8.28 0.68 6.5696e-01 6131 1 1 1 1 74 ILE HA 4.473 . 4.18 0.56 6.0083e-01 6131 1 1 1 1 74 ILE HB 1.697 . 1.78 0.29 7.7472e-01 6131 1 1 1 1 74 ILE HG12 -0.181 S 1.28 0.4 2.5970e-04 6131 1 1 1 1 74 ILE HG13 0.077 . 1.19 0.41 6.6349e-03 6131 1 1 1 1 74 ILE HG21 0.630 . 0.77 0.27 6.0410e-01 6131 1 1 1 1 74 ILE HG22 0.630 . 0.77 0.27 6.0410e-01 6131 1 1 1 1 74 ILE HG23 0.630 . 0.77 0.27 6.0410e-01 6131 1 1 1 1 74 ILE HD11 -1.259 A 0.68 0.29 2.2903e-11 6131 1 1 1 1 74 ILE HD12 -1.259 A 0.68 0.29 2.2903e-11 6131 1 1 1 1 74 ILE HD13 -1.259 A 0.68 0.29 2.2903e-11 6131 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6131 _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 6131 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 6131 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 6131 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6131 _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_