data_AVS_bmrb_pdb_report_10032 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 10032 _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 10032 1 1 1 1 45 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 10032 1 1 1 1 72 CYS Anomalous Consistent Consistent Anomalous Anomalous Consistent . . 10032 1 1 1 1 92 TRP 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 10032 1 1 1 1 45 LYS C 174.866 . 176.46 2.05 4.3683e-01 10032 1 1 1 1 45 LYS CA 53.398 . 56.84 2.25 1.2607e-01 10032 1 1 1 1 45 LYS CB 33.482 . 32.83 1.88 7.2873e-01 10032 1 1 1 1 45 LYS CG 24.942 . 24.91 1.31 9.8051e-01 10032 1 1 1 1 45 LYS CD 29.011 . 28.78 1.39 8.6801e-01 10032 1 1 1 1 45 LYS CE 41.880 . 41.78 0.98 9.1872e-01 10032 1 1 1 1 45 LYS H 8.289 . 8.22 0.64 9.1414e-01 10032 1 1 1 1 45 LYS HA 3.920 . 4.28 0.45 4.2371e-01 10032 1 1 1 1 45 LYS HB2 -1.416 M 1.79 0.25 1.2033e-37 10032 1 1 1 1 45 LYS HB3 0.738 S 1.78 0.26 6.1315e-05 10032 1 1 1 1 45 LYS HG2 0.354 S 1.38 0.27 1.4470e-04 10032 1 1 1 1 45 LYS HG3 -0.419 S 1.37 0.29 6.8738e-10 10032 1 1 1 1 45 LYS HD2 1.119 . 1.61 0.25 4.9530e-02 10032 1 1 1 1 45 LYS HD3 1.204 . 1.61 0.25 1.0438e-01 10032 1 1 1 1 45 LYS HE2 2.495 . 2.93 0.2 2.9630e-02 10032 1 1 1 1 45 LYS HE3 2.652 . 2.93 0.2 1.6453e-01 10032 1 1 1 1 45 LYS N 126.580 . 121.16 4.11 1.8726e-01 10032 1 1 1 1 72 CYS C 177.021 . 174.78 1.99 2.6011e-01 10032 1 1 1 1 72 CYS CA 66.942 M 57.43 3.41 5.2799e-03 10032 1 1 1 1 72 CYS CB 25.874 . 34.15 6.77 2.2154e-01 10032 1 1 1 1 72 CYS H 11.848 M 8.42 0.66 2.0589e-07 10032 1 1 1 1 72 CYS HA 3.427 . 4.73 0.57 2.2256e-02 10032 1 1 1 1 72 CYS HB2 3.166 . 2.95 0.43 6.1544e-01 10032 1 1 1 1 72 CYS HB3 2.850 . 2.98 0.45 7.7267e-01 10032 1 1 1 1 72 CYS N 125.942 . 119.95 4.79 2.1096e-01 10032 1 1 1 1 92 TRP C 178.461 . 176.1 1.89 2.1159e-01 10032 1 1 1 1 92 TRP CA 61.250 . 57.71 2.65 1.8160e-01 10032 1 1 1 1 92 TRP CB 31.220 . 30.16 2.19 6.2837e-01 10032 1 1 1 1 92 TRP CD1 127.048 . 126.16 1.76 6.1388e-01 10032 1 1 1 1 92 TRP CE3 121.136 . 120.38 1.5 6.1426e-01 10032 1 1 1 1 92 TRP CZ2 115.680 . 114.19 1.09 1.7163e-01 10032 1 1 1 1 92 TRP CZ3 121.130 . 121.57 1.76 8.0259e-01 10032 1 1 1 1 92 TRP CH2 126.359 . 123.75 1.34 5.1533e-02 10032 1 1 1 1 92 TRP H 9.234 . 8.35 0.84 2.9262e-01 10032 1 1 1 1 92 TRP HA 4.227 . 4.74 0.55 3.5096e-01 10032 1 1 1 1 92 TRP HB2 3.195 . 3.22 0.36 9.4464e-01 10032 1 1 1 1 92 TRP HB3 3.075 . 3.18 0.36 7.7054e-01 10032 1 1 1 1 92 TRP HD1 7.454 . 7.16 0.34 3.8720e-01 10032 1 1 1 1 92 TRP HE1 12.024 M 10.13 0.53 3.5213e-04 10032 1 1 1 1 92 TRP HE3 8.024 . 7.17 1.03 4.0703e-01 10032 1 1 1 1 92 TRP HZ2 7.629 . 7.14 0.89 5.8270e-01 10032 1 1 1 1 92 TRP HZ3 7.114 . 6.68 1.02 6.7048e-01 10032 1 1 1 1 92 TRP HH2 7.509 . 6.82 0.94 4.6357e-01 10032 1 1 1 1 92 TRP N 126.543 . 121.87 4.58 3.0758e-01 10032 1 1 1 1 92 TRP NE1 133.684 . 129.48 2.56 1.0055e-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 10032 1 1 1 1 45 LYS LYS 0.51 10032 1 1 1 1 45 LYS CYS 0.32 10032 1 1 1 1 45 LYS ARG 0.11 10032 1 1 1 1 45 LYS MET 0.02 10032 1 1 1 1 45 LYS GLY 0.01 10032 1 1 1 1 72 CYS ILE 0.62 10032 1 1 1 1 72 CYS PRO 0.25 10032 1 1 1 1 72 CYS VAL 0.06 10032 1 1 1 1 72 CYS CYS 0.05 10032 1 1 1 1 92 TRP CYS 0.64 10032 1 1 1 1 92 TRP TRP 0.31 10032 1 1 1 1 92 TRP HIS 0.03 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 10032 _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 10032 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 10032 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 10032 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 10032 _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_