data_AVS_bmrb_pdb_report_11106 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11106 _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 37 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HD1" 0.9930 11106 1 1 1 1 37 TRP . . . . . . "HE1 > HZ3" 0.9924 11106 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 37 TRP C 173.231 . 176.1 1.89 1.2902e-01 11106 1 1 1 1 37 TRP CA 55.963 . 57.71 2.65 5.0974e-01 11106 1 1 1 1 37 TRP CB 32.400 . 30.16 2.19 3.0639e-01 11106 1 1 1 1 37 TRP CD1 124.586 . 126.16 1.76 3.7115e-01 11106 1 1 1 1 37 TRP CE3 119.827 . 120.38 1.5 7.1238e-01 11106 1 1 1 1 37 TRP CZ2 115.013 . 114.19 1.09 4.5022e-01 11106 1 1 1 1 37 TRP CZ3 121.378 . 121.57 1.76 9.1313e-01 11106 1 1 1 1 37 TRP CH2 122.629 . 123.75 1.34 4.0284e-01 11106 1 1 1 1 37 TRP H 8.243 . 8.35 0.84 8.9864e-01 11106 1 1 1 1 37 TRP HA 5.544 . 4.74 0.55 1.4379e-01 11106 1 1 1 1 37 TRP HB2 3.060 . 3.22 0.36 6.5672e-01 11106 1 1 1 1 37 TRP HB3 2.734 . 3.18 0.36 2.1539e-01 11106 1 1 1 1 37 TRP HD1 6.254 . 7.16 0.34 7.7056e-03 11106 1 1 1 1 37 TRP HE1 5.768 A 10.13 0.53 1.8692e-16 11106 1 1 1 1 37 TRP HE3 6.809 . 7.17 1.03 7.2597e-01 11106 1 1 1 1 37 TRP HZ2 7.011 . 7.14 0.89 8.8476e-01 11106 1 1 1 1 37 TRP HZ3 6.594 . 6.68 1.02 9.3281e-01 11106 1 1 1 1 37 TRP HH2 6.658 . 6.82 0.94 8.6317e-01 11106 1 1 1 1 37 TRP N 119.137 . 121.87 4.58 5.5069e-01 11106 1 1 1 1 37 TRP NE1 124.908 . 129.48 2.56 7.4110e-02 11106 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 37 TRP CYS 0.54 11106 1 1 1 1 37 TRP TRP 0.45 11106 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11106 _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 11106 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11106 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11106 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11106 _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_