data_AVS_bmrb_pdb_report_6919 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6919 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 6919 1 1 1 1 67 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6919 1 1 1 1 96 TRP Anomalous Suspicious Consistent Consistent Anomalous Consistent . . stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 6919 1 1 1 1 67 TRP C 176.456 . 176.1 1.89 8.5059e-01 6919 1 1 1 1 67 TRP CA 60.687 . 57.71 2.65 2.6127e-01 6919 1 1 1 1 67 TRP CB 29.019 . 30.16 2.19 6.0236e-01 6919 1 1 1 1 67 TRP CD1 127.143 . 126.16 1.76 5.7649e-01 6919 1 1 1 1 67 TRP CE3 124.290 . 120.38 1.5 9.1428e-03 6919 1 1 1 1 67 TRP CZ2 114.170 . 114.19 1.09 9.8536e-01 6919 1 1 1 1 67 TRP CZ3 113.320 M 121.57 1.76 2.7656e-06 6919 1 1 1 1 67 TRP CH2 123.840 . 123.75 1.34 9.4645e-01 6919 1 1 1 1 67 TRP H 8.542 . 8.35 0.84 8.1920e-01 6919 1 1 1 1 67 TRP HA 4.250 . 4.74 0.55 3.7298e-01 6919 1 1 1 1 67 TRP HB2 3.211 . 3.22 0.36 9.8006e-01 6919 1 1 1 1 67 TRP HB3 3.481 . 3.18 0.36 4.0309e-01 6919 1 1 1 1 67 TRP HD1 7.385 . 7.16 0.34 5.0812e-01 6919 1 1 1 1 67 TRP HE1 9.859 . 10.13 0.53 6.0913e-01 6919 1 1 1 1 67 TRP HE3 7.170 . 7.17 1.03 1.0000e+00 6919 1 1 1 1 67 TRP HZ2 7.330 . 7.14 0.89 8.3095e-01 6919 1 1 1 1 67 TRP HZ3 7.390 . 6.68 1.02 4.8638e-01 6919 1 1 1 1 67 TRP HH2 6.910 . 6.82 0.94 9.2372e-01 6919 1 1 1 1 67 TRP N 119.418 . 121.87 4.58 5.9239e-01 6919 1 1 1 1 67 TRP NE1 128.795 . 129.48 2.56 7.8902e-01 6919 1 1 1 1 96 TRP C 176.798 . 176.1 1.89 7.1189e-01 6919 1 1 1 1 96 TRP CA 55.013 . 57.71 2.65 3.0880e-01 6919 1 1 1 1 96 TRP CB 34.284 . 30.16 2.19 5.9686e-02 6919 1 1 1 1 96 TRP CD1 126.410 . 126.16 1.76 8.8704e-01 6919 1 1 1 1 96 TRP CE3 124.100 . 120.38 1.5 1.3138e-02 6919 1 1 1 1 96 TRP CZ2 114.120 . 114.19 1.09 9.4880e-01 6919 1 1 1 1 96 TRP CZ3 131.450 M 121.57 1.76 1.9812e-08 6919 1 1 1 1 96 TRP CH2 131.540 M 123.75 1.34 6.1205e-09 6919 1 1 1 1 96 TRP H 8.657 . 8.35 0.84 7.1476e-01 6919 1 1 1 1 96 TRP HA 6.008 . 4.74 0.55 2.1141e-02 6919 1 1 1 1 96 TRP HB2 3.001 . 3.22 0.36 5.4297e-01 6919 1 1 1 1 96 TRP HB3 3.001 . 3.18 0.36 6.1903e-01 6919 1 1 1 1 96 TRP HD1 7.310 . 7.16 0.34 6.5909e-01 6919 1 1 1 1 96 TRP HE1 9.640 . 10.13 0.53 3.5521e-01 6919 1 1 1 1 96 TRP HE3 7.210 . 7.17 1.03 9.6902e-01 6919 1 1 1 1 96 TRP HZ2 7.390 . 7.14 0.89 7.7879e-01 6919 1 1 1 1 96 TRP HZ3 7.410 . 6.68 1.02 4.7419e-01 6919 1 1 1 1 96 TRP HH2 7.180 . 6.82 0.94 7.0174e-01 6919 1 1 1 1 96 TRP N 119.578 . 121.87 4.58 6.1677e-01 6919 1 1 1 1 96 TRP NE1 128.251 . 129.48 2.56 6.3117e-01 stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 6919 1 1 1 1 67 TRP CYS 0.98 6919 1 1 1 1 67 TRP HIS 0.01 6919 1 1 1 1 96 TRP CYS 0.85 6919 1 1 1 1 96 TRP HIS 0.11 6919 1 1 1 1 96 TRP TYR 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6919 _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.Entry_ID _Vendor.Software_ID _Vendor.Name _Vendor.Address _Vendor.Electronic_address 6919 1 "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu stop_ loop_ _Task.Entry_ID _Task.Software_ID _Task.Task 6919 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6919 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6919 _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_