data_AVS_bmrb_pdb_report_7351 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7351 _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 7351 1 1 1 1 41 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7351 1 1 1 1 84 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7351 1 1 1 1 109 GLU Anomalous Consistent Consistent Anomalous Consistent 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 7351 1 1 1 1 41 TRP C 175.820 . 176.1 1.89 8.8223e-01 7351 1 1 1 1 41 TRP CA 53.068 . 57.71 2.65 7.9826e-02 7351 1 1 1 1 41 TRP CB 28.974 . 30.16 2.19 5.8813e-01 7351 1 1 1 1 41 TRP CD1 121.017 . 126.16 1.76 3.4761e-03 7351 1 1 1 1 41 TRP CE3 116.033 M 120.38 1.5 3.7555e-03 7351 1 1 1 1 41 TRP CZ2 112.150 . 114.19 1.09 6.1268e-02 7351 1 1 1 1 41 TRP CZ3 118.716 . 121.57 1.76 1.0489e-01 7351 1 1 1 1 41 TRP CH2 121.382 . 123.75 1.34 7.7201e-02 7351 1 1 1 1 41 TRP H 7.823 . 8.35 0.84 5.3041e-01 7351 1 1 1 1 41 TRP HA 4.991 . 4.74 0.55 6.4813e-01 7351 1 1 1 1 41 TRP HB2 3.252 . 3.22 0.36 9.2917e-01 7351 1 1 1 1 41 TRP HB3 3.532 . 3.18 0.36 3.2818e-01 7351 1 1 1 1 41 TRP HD1 7.126 . 7.16 0.34 9.2034e-01 7351 1 1 1 1 41 TRP HE1 10.197 . 10.13 0.53 8.9940e-01 7351 1 1 1 1 41 TRP HE3 7.207 . 7.17 1.03 9.7134e-01 7351 1 1 1 1 41 TRP HZ2 7.397 . 7.14 0.89 7.7276e-01 7351 1 1 1 1 41 TRP HZ3 6.892 . 6.68 1.02 8.3535e-01 7351 1 1 1 1 41 TRP HH2 7.101 . 6.82 0.94 7.6499e-01 7351 1 1 1 1 41 TRP N 116.767 . 121.87 4.58 2.6520e-01 7351 1 1 1 1 41 TRP NE1 127.042 . 129.48 2.56 3.4092e-01 7351 1 1 1 1 84 TYR C 169.940 . 175.39 1.89 3.9316e-03 7351 1 1 1 1 84 TYR CA 52.224 . 58.02 2.64 2.8131e-02 7351 1 1 1 1 84 TYR CB 38.314 . 39.16 2.23 7.0441e-01 7351 1 1 1 1 84 TYR CD1 132.820 . 132.54 1.35 8.3569e-01 7351 1 1 1 1 84 TYR CD2 132.820 . 132.26 1.99 7.7840e-01 7351 1 1 1 1 84 TYR CE1 114.200 . 117.81 2.09 8.4119e-02 7351 1 1 1 1 84 TYR CE2 114.200 M 117.91 2.6 1.5360e-01 7351 1 1 1 1 84 TYR H 8.716 . 8.37 0.75 6.4456e-01 7351 1 1 1 1 84 TYR HA 4.956 . 4.63 0.56 5.6047e-01 7351 1 1 1 1 84 TYR HB2 3.088 . 2.91 0.37 6.3046e-01 7351 1 1 1 1 84 TYR HB3 2.748 . 2.91 0.37 6.6150e-01 7351 1 1 1 1 84 TYR HD1 7.111 . 6.87 0.65 7.1081e-01 7351 1 1 1 1 84 TYR HD2 7.111 . 6.86 0.68 7.1204e-01 7351 1 1 1 1 84 TYR HE1 6.481 . 6.64 0.58 7.8398e-01 7351 1 1 1 1 84 TYR HE2 6.481 . 6.63 0.61 8.0703e-01 7351 1 1 1 1 84 TYR N 124.632 . 120.79 4.69 4.1268e-01 7351 1 1 1 1 109 GLU C 172.090 . 176.93 2.11 2.1800e-02 7351 1 1 1 1 109 GLU CA 54.745 . 57.42 2.19 2.2191e-01 7351 1 1 1 1 109 GLU CB 26.806 . 30.07 1.84 7.6078e-02 7351 1 1 1 1 109 GLU CG 31.904 . 36.01 1.51 6.5439e-03 7351 1 1 1 1 109 GLU H 6.470 . 8.34 0.61 2.1725e-03 7351 1 1 1 1 109 GLU HA 3.911 . 4.26 0.43 4.1701e-01 7351 1 1 1 1 109 GLU HB2 2.009 . 2.04 0.22 8.8794e-01 7351 1 1 1 1 109 GLU HB3 1.563 . 2.04 0.23 3.8087e-02 7351 1 1 1 1 109 GLU HG2 1.202 S 2.31 0.21 1.3190e-07 7351 1 1 1 1 109 GLU HG3 0.817 M 2.31 0.21 1.1644e-12 7351 1 1 1 1 109 GLU N 110.676 . 120.68 3.68 6.5583e-03 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 7351 1 1 1 1 41 TRP CYS 0.99 7351 1 1 1 1 84 TYR CYS 0.62 7351 1 1 1 1 84 TYR TYR 0.37 7351 1 1 1 1 109 GLU ARG 0.34 7351 1 1 1 1 109 GLU CYS 0.34 7351 1 1 1 1 109 GLU LYS 0.18 7351 1 1 1 1 109 GLU GLN 0.09 7351 1 1 1 1 109 GLU MET 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7351 _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 7351 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 7351 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 7351 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7351 _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_