data_AVS_bmrb_pdb_report_6776 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6776 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 6776 1 1 1 1 44 ASP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6776 1 1 1 1 46 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 6776 1 1 1 1 58 LEU Anomalous Consistent Consistent Consistent Consistent Anomalous . . stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 6776 1 1 1 1 44 ASP C 174.204 . 176.41 1.77 2.1264e-01 6776 1 1 1 1 44 ASP CA 50.612 . 54.52 2.1 6.2751e-02 6776 1 1 1 1 44 ASP CB 45.448 . 40.7 1.67 4.4675e-03 6776 1 1 1 1 44 ASP H 5.295 M 8.33 0.57 1.0120e-07 6776 1 1 1 1 44 ASP HA 4.670 . 4.61 0.31 8.4653e-01 6776 1 1 1 1 44 ASP HB2 1.824 . 2.74 0.29 1.5852e-03 6776 1 1 1 1 44 ASP HB3 2.125 . 2.7 0.29 4.7394e-02 6776 1 1 1 1 44 ASP N 118.965 . 120.73 4.2 6.7431e-01 6776 1 1 1 1 46 PRO C 177.524 . 176.7 1.69 6.2585e-01 6776 1 1 1 1 46 PRO CA 65.831 . 63.3 1.64 1.2276e-01 6776 1 1 1 1 46 PRO CB 33.763 . 31.81 1.54 2.0473e-01 6776 1 1 1 1 46 PRO CG 28.014 . 27.14 1.18 4.5889e-01 6776 1 1 1 1 46 PRO CD 51.699 . 50.28 1.04 1.7243e-01 6776 1 1 1 1 46 PRO HA 4.870 . 4.41 0.36 2.0133e-01 6776 1 1 1 1 46 PRO HB2 2.915 . 2.05 0.39 2.6558e-02 6776 1 1 1 1 46 PRO HB3 2.355 . 2.05 0.39 4.3418e-01 6776 1 1 1 1 46 PRO HG2 2.348 . 1.93 0.36 2.4560e-01 6776 1 1 1 1 46 PRO HG3 2.348 . 1.92 0.37 2.4737e-01 6776 1 1 1 1 46 PRO HD2 4.640 M 3.64 0.36 5.4732e-03 6776 1 1 1 1 46 PRO HD3 4.232 . 3.63 0.4 1.3232e-01 6776 1 1 1 1 58 LEU C 178.290 . 176.97 2.09 5.2766e-01 6776 1 1 1 1 58 LEU CA 58.222 . 55.65 2.21 2.4450e-01 6776 1 1 1 1 58 LEU CB 42.187 . 42.37 1.86 9.2163e-01 6776 1 1 1 1 58 LEU CG 27.240 . 26.77 1.25 7.0692e-01 6776 1 1 1 1 58 LEU CD1 26.153 . 24.73 1.71 4.0532e-01 6776 1 1 1 1 58 LEU CD2 23.435 . 24.1 1.78 7.0871e-01 6776 1 1 1 1 58 LEU H 8.606 . 8.22 0.65 5.5262e-01 6776 1 1 1 1 58 LEU HA 4.410 . 4.32 0.47 8.4814e-01 6776 1 1 1 1 58 LEU HB2 2.296 . 1.63 0.34 5.0134e-02 6776 1 1 1 1 58 LEU HB3 1.678 . 1.57 0.36 7.6418e-01 6776 1 1 1 1 58 LEU HG 1.730 . 1.54 0.33 5.6478e-01 6776 1 1 1 1 58 LEU HD1 1.050 . 0.77 0.27 2.9972e-01 6776 1 1 1 1 58 LEU HD2 1.073 . 0.76 0.28 2.6363e-01 6776 1 1 1 1 58 LEU N 58.147 M 121.98 4.07 1.9527e-55 stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 6776 1 1 1 1 44 ASP GLY 0.93 6776 1 1 1 1 44 ASP CYS 0.03 6776 1 1 1 1 44 ASP LEU 0.01 6776 1 1 1 1 46 PRO CYS 0.58 6776 1 1 1 1 46 PRO PRO 0.41 6776 1 1 1 1 58 LEU LEU 0.47 6776 1 1 1 1 58 LEU CYS 0.34 6776 1 1 1 1 58 LEU ARG 0.15 6776 1 1 1 1 58 LEU GLY 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6776 _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.Entry_ID _Vendor.Software_ID _Vendor.Name _Vendor.Address _Vendor.Electronic_address 6776 1 "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu stop_ loop_ _Task.Entry_ID _Task.Software_ID _Task.Task 6776 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6776 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6776 _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_