data_AVS_bmrb_pdb_report_5899 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5899 _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 5899 1 1 1 1 31 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5899 1 1 1 1 101 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5899 1 1 1 1 102 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5899 1 1 1 1 106 PHE Anomalous Consistent Consistent Consistent Anomalous 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 5899 1 1 1 1 31 PHE CA 56.282 . 58.25 2.73 4.7098e-01 5899 1 1 1 1 31 PHE CB 44.470 . 39.95 2.04 2.6713e-02 5899 1 1 1 1 31 PHE CD1 134.393 M 131.38 1.38 2.9011e-02 5899 1 1 1 1 31 PHE H 8.866 . 8.42 0.74 5.4671e-01 5899 1 1 1 1 31 PHE HA 4.835 . 4.62 0.58 7.1087e-01 5899 1 1 1 1 31 PHE HB2 2.580 . 2.99 0.37 2.6782e-01 5899 1 1 1 1 31 PHE HB3 3.187 . 2.97 0.38 5.6796e-01 5899 1 1 1 1 31 PHE HD1 7.147 . 6.91 0.82 7.7256e-01 5899 1 1 1 1 31 PHE N 120.055 . 120.69 4.18 8.7926e-01 5899 1 1 1 1 101 HIS CA 53.929 . 56.37 2.4 3.0911e-01 5899 1 1 1 1 101 HIS CB 34.029 . 29.95 2.15 5.7801e-02 5899 1 1 1 1 101 HIS CD2 120.805 . 119.84 3.3 7.6996e-01 5899 1 1 1 1 101 HIS CE1 140.612 M 136.05 3.58 2.0256e-01 5899 1 1 1 1 101 HIS H 8.123 . 8.25 0.74 8.6374e-01 5899 1 1 1 1 101 HIS HA 5.698 . 4.62 0.51 3.4539e-02 5899 1 1 1 1 101 HIS HB2 2.748 . 3.12 0.43 3.8698e-01 5899 1 1 1 1 101 HIS HD2 6.498 . 7.08 0.5 2.4442e-01 5899 1 1 1 1 101 HIS HE1 7.576 . 8.08 0.57 3.7658e-01 5899 1 1 1 1 101 HIS N 120.492 . 119.44 4.52 8.1596e-01 5899 1 1 1 1 102 PHE CA 55.703 . 58.25 2.73 3.5084e-01 5899 1 1 1 1 102 PHE CB 42.109 . 39.95 2.04 2.8990e-01 5899 1 1 1 1 102 PHE CD1 133.614 . 131.38 1.38 1.0548e-01 5899 1 1 1 1 102 PHE CE1 133.430 M 130.48 1.29 2.2206e-02 5899 1 1 1 1 102 PHE H 8.943 . 8.42 0.74 4.7972e-01 5899 1 1 1 1 102 PHE HA 4.713 . 4.62 0.58 8.7261e-01 5899 1 1 1 1 102 PHE HB2 2.999 . 2.99 0.37 9.8059e-01 5899 1 1 1 1 102 PHE HB3 2.600 . 2.97 0.38 3.3021e-01 5899 1 1 1 1 102 PHE HD1 7.044 . 6.91 0.82 8.7019e-01 5899 1 1 1 1 102 PHE HE1 7.052 . 6.95 0.82 9.0101e-01 5899 1 1 1 1 102 PHE N 120.843 . 120.69 4.18 9.7080e-01 5899 1 1 1 1 106 PHE CA 54.079 . 58.25 2.73 1.2655e-01 5899 1 1 1 1 106 PHE CB 40.192 . 39.95 2.04 9.0557e-01 5899 1 1 1 1 106 PHE CD1 135.172 M 131.38 1.38 5.9992e-03 5899 1 1 1 1 106 PHE CE1 133.607 M 130.48 1.29 1.5349e-02 5899 1 1 1 1 106 PHE H 7.551 . 8.42 0.74 2.4027e-01 5899 1 1 1 1 106 PHE HA 5.056 . 4.62 0.58 4.5222e-01 5899 1 1 1 1 106 PHE HB2 3.050 . 2.99 0.37 8.7118e-01 5899 1 1 1 1 106 PHE HB3 3.154 . 2.97 0.38 6.2824e-01 5899 1 1 1 1 106 PHE HD1 6.970 . 6.91 0.82 9.4167e-01 5899 1 1 1 1 106 PHE HE1 7.161 . 6.95 0.82 7.9693e-01 5899 1 1 1 1 106 PHE N 119.091 . 120.69 4.18 7.0206e-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 5899 1 1 1 1 31 PHE GLY 0.87 5899 1 1 1 1 31 PHE TYR 0.1 5899 1 1 1 1 31 PHE PHE 0.02 5899 1 1 1 1 101 HIS HIS 0.99 5899 1 1 1 1 102 PHE TYR 0.88 5899 1 1 1 1 102 PHE PHE 0.07 5899 1 1 1 1 102 PHE GLY 0.04 5899 1 1 1 1 106 PHE TYR 0.98 5899 1 1 1 1 106 PHE PHE 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5899 _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 5899 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 5899 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5899 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5899 _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_