data_AVS_bmrb_pdb_report_19458 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 19458 _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 71 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 19458 1 1 1 1 72 PRO Anomalous Suspicious Consistent Indeterminable Anomalous Anomalous . . 19458 1 1 1 1 105 ARG Anomalous Suspicious Suspicious Anomalous Suspicious Consistent "HD2 > HG2" 0.9976 19458 1 1 1 1 105 ARG . . . . . . "HD3 > HG2" 0.9974 19458 1 1 1 1 105 ARG . . . . . . "HD2 > HG3" 0.9983 19458 1 1 1 1 105 ARG . . . . . . "HD3 > HG3" 0.9982 19458 1 1 1 1 136 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 19458 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 71 LEU CA 55.7273 . 55.62 2.13 9.5982e-01 19458 1 1 1 1 71 LEU CB 36.6690 . 42.31 1.88 2.6951e-03 19458 1 1 1 1 71 LEU H 8.8470 . 8.23 0.65 3.4250e-01 19458 1 1 1 1 71 LEU HA 3.9289 . 4.32 0.47 4.0534e-01 19458 1 1 1 1 71 LEU HB2 2.4447 . 1.61 0.34 1.4088e-02 19458 1 1 1 1 71 LEU HB3 1.3214 . 1.52 0.36 5.8118e-01 19458 1 1 1 1 71 LEU HD11 7.3920 A 0.75 0.28 0.0000e+00 19458 1 1 1 1 71 LEU HD12 7.3920 A 0.75 0.28 0.0000e+00 19458 1 1 1 1 71 LEU HD13 7.3920 A 0.75 0.28 0.0000e+00 19458 1 1 1 1 71 LEU HD21 6.7920 A 0.73 0.29 0.0000e+00 19458 1 1 1 1 71 LEU HD22 6.7920 A 0.73 0.29 0.0000e+00 19458 1 1 1 1 71 LEU HD23 6.7920 A 0.73 0.29 0.0000e+00 19458 1 1 1 1 71 LEU N 119.4068 . 121.86 3.9 5.2933e-01 19458 1 1 1 1 72 PRO CA 46.8942 A 63.33 1.52 2.9865e-27 19458 1 1 1 1 72 PRO N 104.6408 A 134.16 6.62 8.2307e-06 19458 1 1 1 1 105 ARG CA 59.9527 . 56.77 2.31 1.6827e-01 19458 1 1 1 1 105 ARG CB 42.2136 S 30.7 1.83 3.1424e-10 19458 1 1 1 1 105 ARG H 9.2020 . 8.24 0.61 1.1478e-01 19458 1 1 1 1 105 ARG HA 4.8329 . 4.3 0.46 2.4667e-01 19458 1 1 1 1 105 ARG HG2 0.8976 . 1.57 0.27 1.2761e-02 19458 1 1 1 1 105 ARG HG3 0.8976 . 1.54 0.29 2.6748e-02 19458 1 1 1 1 105 ARG HD2 0.8691 A 3.12 0.24 6.6759e-21 19458 1 1 1 1 105 ARG HD3 0.8691 S 3.1 0.26 9.4556e-18 19458 1 1 1 1 105 ARG N 126.4460 . 120.8 3.68 1.2497e-01 19458 1 1 1 1 136 ILE CA 55.0478 . 61.61 2.68 1.4342e-02 19458 1 1 1 1 136 ILE CB 41.1686 . 38.63 2.02 2.0885e-01 19458 1 1 1 1 136 ILE H 8.4248 . 8.28 0.68 8.3137e-01 19458 1 1 1 1 136 ILE HA 5.3122 . 4.18 0.56 4.3199e-02 19458 1 1 1 1 136 ILE HD11 6.7484 A 0.68 0.29 0.0000e+00 19458 1 1 1 1 136 ILE HD12 6.7484 A 0.68 0.29 0.0000e+00 19458 1 1 1 1 136 ILE HD13 6.7484 A 0.68 0.29 0.0000e+00 19458 1 1 1 1 136 ILE N 114.4590 . 121.46 4.28 1.0189e-01 19458 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 71 LEU GLU 0.27 19458 1 1 1 1 71 LEU CYS 0.23 19458 1 1 1 1 71 LEU TYR 0.12 19458 1 1 1 1 71 LEU MET 0.1 19458 1 1 1 1 71 LEU ASN 0.1 19458 1 1 1 1 71 LEU PHE 0.07 19458 1 1 1 1 71 LEU LYS 0.03 19458 1 1 1 1 71 LEU ILE 0.02 19458 1 1 1 1 71 LEU ASP 0.01 19458 1 1 1 1 71 LEU GLN 0.01 19458 1 1 1 1 72 PRO GLY 0.87 19458 1 1 1 1 72 PRO CYS 0.05 19458 1 1 1 1 72 PRO LEU 0.05 19458 1 1 1 1 105 ARG PHE 0.25 19458 1 1 1 1 105 ARG LYS 0.21 19458 1 1 1 1 105 ARG TYR 0.18 19458 1 1 1 1 105 ARG CYS 0.14 19458 1 1 1 1 105 ARG ILE 0.1 19458 1 1 1 1 105 ARG LEU 0.07 19458 1 1 1 1 105 ARG ASP 0.01 19458 1 1 1 1 105 ARG GLY 0.01 19458 1 1 1 1 136 ILE ASP 0.27 19458 1 1 1 1 136 ILE LEU 0.22 19458 1 1 1 1 136 ILE LYS 0.13 19458 1 1 1 1 136 ILE PHE 0.12 19458 1 1 1 1 136 ILE TYR 0.09 19458 1 1 1 1 136 ILE ASN 0.06 19458 1 1 1 1 136 ILE CYS 0.06 19458 1 1 1 1 136 ILE ARG 0.01 19458 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 19458 _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 19458 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 19458 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 19458 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 19458 _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_