data_AVS_bmrb_pdb_report_5042 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5042 _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 5042 1 1 1 1 18 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HD2" 0.9912 5042 1 1 1 1 19 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 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 5042 1 1 1 1 18 ARG CA 55.7 . 56.95 2.41 6.0399e-01 5042 1 1 1 1 18 ARG CB 30.7 . 30.66 1.77 9.8197e-01 5042 1 1 1 1 18 ARG CG 26.5 . 27.31 1.65 6.2349e-01 5042 1 1 1 1 18 ARG CD 43.2 . 43.1 1.1 9.2757e-01 5042 1 1 1 1 18 ARG H 7.92 . 8.24 0.6 5.9380e-01 5042 1 1 1 1 18 ARG HA 1.95 M 4.27 0.44 1.3441e-07 5042 1 1 1 1 18 ARG HB2 0.90 . 1.79 0.28 1.4800e-03 5042 1 1 1 1 18 ARG HB3 0.82 S 1.78 0.28 6.0677e-04 5042 1 1 1 1 18 ARG HG2 0.81 . 1.58 0.27 4.3465e-03 5042 1 1 1 1 18 ARG HG3 0.45 S 1.58 0.27 2.8493e-05 5042 1 1 1 1 18 ARG HD2 2.80 . 3.13 0.23 1.5135e-01 5042 1 1 1 1 18 ARG HD3 2.80 . 3.13 0.22 1.3361e-01 5042 1 1 1 1 18 ARG N 121.4 . 120.61 3.9 8.3948e-01 5042 1 1 1 1 19 LEU CA 51.5 . 55.65 2.21 6.0405e-02 5042 1 1 1 1 19 LEU CB 44.7 . 42.37 1.86 2.1032e-01 5042 1 1 1 1 19 LEU CG 26.9 . 26.77 1.25 9.1717e-01 5042 1 1 1 1 19 LEU CD1 25.6 . 24.73 1.71 6.1091e-01 5042 1 1 1 1 19 LEU CD2 25.2 . 24.1 1.78 5.3659e-01 5042 1 1 1 1 19 LEU H 5.33 M 8.22 0.65 8.7421e-06 5042 1 1 1 1 19 LEU HA 4.62 . 4.32 0.47 5.2328e-01 5042 1 1 1 1 19 LEU HB2 1.30 . 1.63 0.34 3.3175e-01 5042 1 1 1 1 19 LEU HB3 1.30 . 1.57 0.36 4.5325e-01 5042 1 1 1 1 19 LEU HG 1.46 . 1.54 0.33 8.0845e-01 5042 1 1 1 1 19 LEU HD1 0.81 . 0.77 0.27 8.8223e-01 5042 1 1 1 1 19 LEU HD2 0.74 . 0.76 0.28 9.4306e-01 5042 1 1 1 1 19 LEU N 125.1 . 121.98 4.07 4.4333e-01 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 5042 1 1 1 1 18 ARG ARG 0.44 5042 1 1 1 1 18 ARG CYS 0.35 5042 1 1 1 1 18 ARG LYS 0.12 5042 1 1 1 1 18 ARG GLY 0.06 5042 1 1 1 1 18 ARG LEU 0.01 5042 1 1 1 1 19 LEU GLY 0.58 5042 1 1 1 1 19 LEU LEU 0.29 5042 1 1 1 1 19 LEU CYS 0.11 5042 1 1 1 1 19 LEU ARG 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5042 _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 5042 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 5042 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5042 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5042 _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_