data_AVS_bmrb_pdb_report_17327 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17327 _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 20 THR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17327 1 1 1 1 83 LEU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 17327 1 1 1 1 4 LYR21 UNSUPPORTED . . . . . . . 17327 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 20 THR C 176.177 . 174.6 1.8 3.8097e-01 17327 1 1 1 1 20 THR CA 69.499 A 62.15 2.72 6.8957e-03 17327 1 1 1 1 20 THR CB 68.285 . 69.64 1.7 4.2542e-01 17327 1 1 1 1 20 THR CG2 22.525 . 21.44 1.39 4.3505e-01 17327 1 1 1 1 20 THR H 7.675 . 8.27 0.62 3.3722e-01 17327 1 1 1 1 20 THR HA 3.724 . 4.48 0.5 1.3053e-01 17327 1 1 1 1 20 THR HB 4.356 . 4.17 0.37 6.1517e-01 17327 1 1 1 1 20 THR HG21 1.329 . 1.16 0.28 5.4613e-01 17327 1 1 1 1 20 THR HG22 1.329 . 1.16 0.28 5.4613e-01 17327 1 1 1 1 20 THR HG23 1.329 . 1.16 0.28 5.4613e-01 17327 1 1 1 1 20 THR N 116.881 . 115.7 5.05 8.1509e-01 17327 1 1 1 1 83 LEU C 178.137 . 176.97 2.09 5.7659e-01 17327 1 1 1 1 83 LEU CA 56.106 . 55.65 2.21 8.3653e-01 17327 1 1 1 1 83 LEU CB 43.973 . 42.37 1.86 3.8878e-01 17327 1 1 1 1 83 LEU CG 27.514 . 26.77 1.25 5.5171e-01 17327 1 1 1 1 83 LEU CD1 25.956 . 24.73 1.71 4.7340e-01 17327 1 1 1 1 83 LEU CD2 23.274 . 24.1 1.78 6.4262e-01 17327 1 1 1 1 83 LEU H 7.154 . 8.22 0.65 1.0101e-01 17327 1 1 1 1 83 LEU HA 4.496 . 4.32 0.47 7.0806e-01 17327 1 1 1 1 83 LEU HG 2.038 . 1.54 0.33 1.3128e-01 17327 1 1 1 1 83 LEU HD11 1.024 . 0.77 0.27 3.4684e-01 17327 1 1 1 1 83 LEU HD12 1.024 . 0.77 0.27 3.4684e-01 17327 1 1 1 1 83 LEU HD13 1.024 . 0.77 0.27 3.4684e-01 17327 1 1 1 1 83 LEU HD21 0.901 . 0.76 0.28 6.1456e-01 17327 1 1 1 1 83 LEU HD22 0.901 . 0.76 0.28 6.1456e-01 17327 1 1 1 1 83 LEU HD23 0.901 . 0.76 0.28 6.1456e-01 17327 1 1 1 1 83 LEU N 109.425 A 121.98 4.07 2.0371e-03 17327 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 20 THR THR 0.96 17327 1 1 1 1 20 THR CYS 0.03 17327 1 1 1 1 83 LEU LEU 0.4 17327 1 1 1 1 83 LEU CYS 0.26 17327 1 1 1 1 83 LEU GLY 0.15 17327 1 1 1 1 83 LEU ARG 0.15 17327 1 1 1 1 83 LEU ALA 0.01 17327 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17327 _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 17327 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17327 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17327 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17327 _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_