data_AVS_bmrb_pdb_report_17508 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17508 _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 82 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17508 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 82 TRP C 177.084 . 176.1 1.89 6.0262e-01 17508 1 1 1 1 82 TRP CA 59.118 . 57.71 2.65 5.9520e-01 17508 1 1 1 1 82 TRP CB 30.567 . 30.16 2.19 8.5257e-01 17508 1 1 1 1 82 TRP CD1 126.579 . 126.16 1.76 8.1183e-01 17508 1 1 1 1 82 TRP CE3 120.507 . 120.38 1.5 9.3253e-01 17508 1 1 1 1 82 TRP CZ2 114.077 . 114.19 1.09 9.1743e-01 17508 1 1 1 1 82 TRP CZ3 121.570 . 121.57 1.76 1.0000e+00 17508 1 1 1 1 82 TRP CH2 124.251 . 123.75 1.34 7.0849e-01 17508 1 1 1 1 82 TRP H 8.493 . 8.35 0.84 8.6482e-01 17508 1 1 1 1 82 TRP HA 4.363 . 4.74 0.55 4.9306e-01 17508 1 1 1 1 82 TRP HB2 2.538 . 3.22 0.36 5.8166e-02 17508 1 1 1 1 82 TRP HB3 3.093 . 3.18 0.36 8.0904e-01 17508 1 1 1 1 82 TRP HD1 5.259 A 7.16 0.34 2.2554e-08 17508 1 1 1 1 82 TRP HE1 9.781 . 10.13 0.53 5.1022e-01 17508 1 1 1 1 82 TRP HE3 7.390 . 7.17 1.03 8.3087e-01 17508 1 1 1 1 82 TRP HZ2 7.339 . 7.14 0.89 8.2307e-01 17508 1 1 1 1 82 TRP HZ3 7.037 . 6.68 1.02 7.2634e-01 17508 1 1 1 1 82 TRP HH2 7.136 . 6.82 0.94 7.3674e-01 17508 1 1 1 1 82 TRP N 117.218 . 121.87 4.58 3.0976e-01 17508 1 1 1 1 82 TRP NE1 127.963 . 129.48 2.56 5.5346e-01 17508 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 82 TRP TRP 0.96 17508 1 1 1 1 82 TRP HIS 0.03 17508 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17508 _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 17508 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17508 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17508 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17508 _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_