data_AVS_bmrb_pdb_report_16722 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16722 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 56 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB3" 0.9955 16722 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 56 PHE CA 59.418 . 58.25 2.73 6.6877e-01 16722 1 1 1 1 56 PHE CB 38.477 . 39.95 2.04 4.7026e-01 16722 1 1 1 1 56 PHE CD1 132.961 . 131.38 1.38 2.5194e-01 16722 1 1 1 1 56 PHE CE1 132.232 . 130.48 1.29 1.7442e-01 16722 1 1 1 1 56 PHE CZ 129.137 . 129.11 1.68 9.8718e-01 16722 1 1 1 1 56 PHE H 7.140 . 8.42 0.74 8.3679e-02 16722 1 1 1 1 56 PHE HA 2.686 A 4.62 0.58 8.5458e-04 16722 1 1 1 1 56 PHE HB2 2.421 . 2.99 0.37 1.2409e-01 16722 1 1 1 1 56 PHE HB3 3.018 . 2.97 0.38 8.9948e-01 16722 1 1 1 1 56 PHE HD1 7.099 . 6.91 0.82 8.1771e-01 16722 1 1 1 1 56 PHE HD2 7.099 . 6.89 0.86 8.0799e-01 16722 1 1 1 1 56 PHE HE1 7.780 . 6.95 0.82 3.1144e-01 16722 1 1 1 1 56 PHE HE2 7.780 . 6.94 0.86 3.2870e-01 16722 1 1 1 1 56 PHE HZ 6.608 . 6.92 0.8 6.9654e-01 16722 1 1 1 1 56 PHE N 121.485 . 120.69 4.18 8.4916e-01 16722 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 56 PHE TYR 0.44 16722 1 1 1 1 56 PHE CYS 0.3 16722 1 1 1 1 56 PHE PHE 0.25 16722 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16722 _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.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu 16722 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16722 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16722 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16722 _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_