data_AVS_bmrb_pdb_report_5178 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5178 _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 24 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HD1" 0.9930 5178 1 1 1 1 24 TRP . . . . . . "HE1 > HZ3" 0.9924 5178 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 24 TRP C 173.847 . 176.1 1.89 2.3324e-01 5178 1 1 1 1 24 TRP CA 56.679 . 57.71 2.65 6.9723e-01 5178 1 1 1 1 24 TRP CB 30.521 . 30.16 2.19 8.6907e-01 5178 1 1 1 1 24 TRP H 7.717 . 8.35 0.84 4.5111e-01 5178 1 1 1 1 24 TRP HA 5.088 . 4.74 0.55 5.2691e-01 5178 1 1 1 1 24 TRP HB2 3.067 . 3.22 0.36 6.7084e-01 5178 1 1 1 1 24 TRP HB3 3.340 . 3.18 0.36 6.5672e-01 5178 1 1 1 1 24 TRP HD1 6.415 . 7.16 0.34 2.8439e-02 5178 1 1 1 1 24 TRP HE1 5.802 A 10.13 0.53 3.1868e-16 5178 1 1 1 1 24 TRP HE3 6.879 . 7.17 1.03 7.7754e-01 5178 1 1 1 1 24 TRP HZ2 7.052 . 7.14 0.89 9.2124e-01 5178 1 1 1 1 24 TRP HZ3 6.444 . 6.68 1.02 8.1703e-01 5178 1 1 1 1 24 TRP HH2 6.471 . 6.82 0.94 7.1043e-01 5178 1 1 1 1 24 TRP N 119.703 . 121.87 4.58 6.3611e-01 5178 1 1 1 1 24 TRP NE1 122.980 . 129.48 2.56 1.1115e-02 5178 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 24 TRP HIS 0.24 5178 1 1 1 1 24 TRP TRP 0.23 5178 1 1 1 1 24 TRP GLN 0.19 5178 1 1 1 1 24 TRP MET 0.14 5178 1 1 1 1 24 TRP LYS 0.12 5178 1 1 1 1 24 TRP ILE 0.02 5178 1 1 1 1 24 TRP VAL 0.02 5178 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5178 _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 5178 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 5178 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 5178 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5178 _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_