data_AVS_bmrb_pdb_report_17713 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17713 _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 70 TRP Anomalous Consistent Suspicious Anomalous Consistent Suspicious "HE1 > HD1" 0.9930 17713 1 1 1 1 70 TRP . . . . . . "HE1 > HZ3" 0.9924 17713 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 70 TRP C 176.809 . 176.1 1.89 7.0756e-01 17713 1 1 1 1 70 TRP CA 58.899 . 57.71 2.65 6.5366e-01 17713 1 1 1 1 70 TRP CB 29.598 . 30.16 2.19 7.9747e-01 17713 1 1 1 1 70 TRP CD1 120.566 . 126.16 1.76 1.4809e-03 17713 1 1 1 1 70 TRP CE3 119.831 . 120.38 1.5 7.1436e-01 17713 1 1 1 1 70 TRP CZ2 112.974 . 114.19 1.09 2.6459e-01 17713 1 1 1 1 70 TRP CZ3 121.5 . 121.57 1.76 9.6827e-01 17713 1 1 1 1 70 TRP CH2 124.071 . 123.75 1.34 8.1068e-01 17713 1 1 1 1 70 TRP H 7.662 . 8.35 0.84 4.1276e-01 17713 1 1 1 1 70 TRP HA 4.455 . 4.74 0.55 6.0433e-01 17713 1 1 1 1 70 TRP HB2 2.769 . 3.22 0.36 2.1029e-01 17713 1 1 1 1 70 TRP HB3 2.863 . 3.18 0.36 3.7856e-01 17713 1 1 1 1 70 TRP HD1 6.294 . 7.16 0.34 1.0864e-02 17713 1 1 1 1 70 TRP HE1 6.024 A 10.13 0.53 9.3963e-15 17713 1 1 1 1 70 TRP HE3 6.588 . 7.17 1.03 5.7204e-01 17713 1 1 1 1 70 TRP HZ2 5.795 . 7.14 0.89 1.3073e-01 17713 1 1 1 1 70 TRP HZ3 6.282 . 6.68 1.02 6.9639e-01 17713 1 1 1 1 70 TRP HH2 5.69 . 6.82 0.94 2.2931e-01 17713 1 1 1 1 70 TRP N 120.593 . 121.87 4.58 7.8038e-01 17713 1 1 1 1 70 TRP NE1 118.927 S 129.48 2.56 3.7516e-05 17713 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 70 TRP TRP 0.97 17713 1 1 1 1 70 TRP HIS 0.02 17713 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17713 _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 17713 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17713 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17713 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17713 _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_