data_AVS_bmrb_pdb_report_5999 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5999 _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 5999 1 1 1 1 85 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB3" 0.9955 5999 1 1 1 1 93 LYS 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 5999 1 1 1 1 85 PHE CA 65.088 . 58.25 2.73 1.2253e-02 5999 1 1 1 1 85 PHE CB 37.656 . 39.95 2.04 2.6080e-01 5999 1 1 1 1 85 PHE CD1 132.372 . 131.38 1.38 4.7224e-01 5999 1 1 1 1 85 PHE CE1 133.219 . 130.48 1.29 3.3732e-02 5999 1 1 1 1 85 PHE CZ 130.960 . 129.11 1.68 2.7081e-01 5999 1 1 1 1 85 PHE H 8.197 . 8.42 0.74 7.6315e-01 5999 1 1 1 1 85 PHE HA 3.621 . 4.62 0.58 8.4995e-02 5999 1 1 1 1 85 PHE HB2 2.866 . 2.99 0.37 7.3752e-01 5999 1 1 1 1 85 PHE HB3 4.310 M 2.97 0.38 4.2138e-04 5999 1 1 1 1 85 PHE HD1 7.679 . 6.91 0.82 3.4834e-01 5999 1 1 1 1 85 PHE HE1 7.149 . 6.95 0.82 8.0825e-01 5999 1 1 1 1 85 PHE HZ 7.482 . 6.92 0.8 4.8237e-01 5999 1 1 1 1 85 PHE N 118.869 . 120.69 4.18 6.6309e-01 5999 1 1 1 1 93 LYS CA 58.690 . 56.84 2.25 4.1095e-01 5999 1 1 1 1 93 LYS CB 32.803 . 32.83 1.88 9.8854e-01 5999 1 1 1 1 93 LYS CG 25.522 . 24.91 1.31 6.4037e-01 5999 1 1 1 1 93 LYS CD 29.297 . 28.78 1.39 7.0994e-01 5999 1 1 1 1 93 LYS CE 42.241 . 41.78 0.98 6.3806e-01 5999 1 1 1 1 93 LYS H 11.613 M 8.22 0.64 1.1482e-07 5999 1 1 1 1 93 LYS HA 3.640 . 4.28 0.45 1.5496e-01 5999 1 1 1 1 93 LYS HB2 0.843 S 1.79 0.25 1.5186e-04 5999 1 1 1 1 93 LYS HB3 1.231 . 1.78 0.26 3.4726e-02 5999 1 1 1 1 93 LYS HG2 1.016 . 1.38 0.27 1.7761e-01 5999 1 1 1 1 93 LYS HG3 0.657 . 1.37 0.29 1.3947e-02 5999 1 1 1 1 93 LYS HD2 1.343 . 1.61 0.25 2.8552e-01 5999 1 1 1 1 93 LYS HE2 2.751 . 2.93 0.2 3.7079e-01 5999 1 1 1 1 93 LYS N 127.430 . 121.16 4.11 1.2712e-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 5999 1 1 1 1 85 PHE TYR 0.48 5999 1 1 1 1 85 PHE CYS 0.41 5999 1 1 1 1 85 PHE PHE 0.1 5999 1 1 1 1 93 LYS LYS 0.37 5999 1 1 1 1 93 LYS CYS 0.36 5999 1 1 1 1 93 LYS ARG 0.22 5999 1 1 1 1 93 LYS MET 0.01 5999 1 1 1 1 93 LYS GLY 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5999 _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 5999 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 5999 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5999 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5999 _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_