data_AVS_bmrb_pdb_report_6161 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6161 _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 6161 1 1 1 1 49 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 6161 1 1 1 1 49 PHE CA 61.60 . 58.25 2.73 2.1978e-01 6161 1 1 1 1 49 PHE CB 39.85 . 39.95 2.04 9.6090e-01 6161 1 1 1 1 49 PHE CD1 128.86 . 131.38 1.38 6.7837e-02 6161 1 1 1 1 49 PHE CD2 128.86 . 131.33 1.48 9.5133e-02 6161 1 1 1 1 49 PHE CE1 134.10 M 130.48 1.29 5.0129e-03 6161 1 1 1 1 49 PHE CE2 134.10 M 130.6 0.97 3.0827e-04 6161 1 1 1 1 49 PHE CZ 129.37 . 129.11 1.68 8.7701e-01 6161 1 1 1 1 49 PHE H 7.59 . 8.42 0.74 2.6202e-01 6161 1 1 1 1 49 PHE HA 4.54 . 4.62 0.58 8.9030e-01 6161 1 1 1 1 49 PHE HB2 2.92 . 2.99 0.37 8.4994e-01 6161 1 1 1 1 49 PHE HB3 3.73 . 2.97 0.38 4.5500e-02 6161 1 1 1 1 49 PHE HD1 6.95 . 6.91 0.82 9.6109e-01 6161 1 1 1 1 49 PHE HD2 6.95 . 6.89 0.86 9.4438e-01 6161 1 1 1 1 49 PHE HE1 7.61 . 6.95 0.82 4.2089e-01 6161 1 1 1 1 49 PHE HE2 7.61 . 6.94 0.86 4.3594e-01 6161 1 1 1 1 49 PHE HZ 6.97 . 6.92 0.8 9.5016e-01 6161 1 1 1 1 49 PHE N 118.57 . 120.69 4.18 6.1203e-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 6161 1 1 1 1 49 PHE PHE 0.95 6161 1 1 1 1 49 PHE TYR 0.04 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6161 _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 6161 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 6161 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6161 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6161 _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_