data_AVS_bmrb_pdb_report_11001 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11001 _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 11001 1 1 1 1 13 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 11001 1 1 1 1 89 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 11001 1 1 1 1 137 PRO Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "HD2 > HG2" 0.9934 11001 1 1 1 1 137 PRO . . . . . . "HD3 > HG2" 0.9928 11001 1 1 1 1 137 PRO . . . . . . "HD2 > HG3" 0.9949 11001 1 1 1 1 137 PRO . . . . . . "HD3 > HG3" 0.9953 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 11001 1 1 1 1 13 HIS C 171.8 . 175.19 2.14 1.1317e-01 11001 1 1 1 1 13 HIS CA 56.0 . 56.37 2.4 8.7748e-01 11001 1 1 1 1 13 HIS CB 27.0 . 29.95 2.15 1.7003e-01 11001 1 1 1 1 13 HIS H 7.76 . 8.25 0.74 5.0787e-01 11001 1 1 1 1 13 HIS HA 4.45 . 4.62 0.51 7.3888e-01 11001 1 1 1 1 13 HIS HB2 2.74 . 3.12 0.43 3.7685e-01 11001 1 1 1 1 13 HIS HB3 3.41 . 3.11 0.45 5.0499e-01 11001 1 1 1 1 13 HIS HD2 6.82 . 7.08 0.5 6.0306e-01 11001 1 1 1 1 13 HIS HE1 8.13 . 8.08 0.57 9.3010e-01 11001 1 1 1 1 13 HIS N 113.5 . 119.44 4.52 1.8879e-01 11001 1 1 1 1 13 HIS ND1 253.4 M 190.74 22.84 6.0801e-03 11001 1 1 1 1 13 HIS NE2 165.6 . 179.81 13.86 3.0524e-01 11001 1 1 1 1 89 HIS CA 53.7 . 56.37 2.4 2.6592e-01 11001 1 1 1 1 89 HIS CB 31.3 . 29.95 2.15 5.3006e-01 11001 1 1 1 1 89 HIS H 7.07 . 8.25 0.74 1.1080e-01 11001 1 1 1 1 89 HIS HA 4.64 . 4.62 0.51 9.6872e-01 11001 1 1 1 1 89 HIS HB2 3.39 . 3.12 0.43 5.3006e-01 11001 1 1 1 1 89 HIS HB3 2.51 . 3.11 0.45 1.8242e-01 11001 1 1 1 1 89 HIS HD2 6.90 . 7.08 0.5 7.1885e-01 11001 1 1 1 1 89 HIS HE1 7.67 . 8.08 0.57 4.7196e-01 11001 1 1 1 1 89 HIS N 115.9 . 119.44 4.52 4.3352e-01 11001 1 1 1 1 89 HIS ND1 251.5 M 190.74 22.84 7.8084e-03 11001 1 1 1 1 89 HIS NE2 168.3 . 179.81 13.86 4.0629e-01 11001 1 1 1 1 137 PRO C 174.1 . 176.7 1.69 1.2394e-01 11001 1 1 1 1 137 PRO CA 61.1 . 63.3 1.64 1.7977e-01 11001 1 1 1 1 137 PRO CB 28.6 . 31.81 1.54 3.7122e-02 11001 1 1 1 1 137 PRO CG 24.2 . 27.14 1.18 1.2720e-02 11001 1 1 1 1 137 PRO CD 47.2 . 50.28 1.04 3.0611e-03 11001 1 1 1 1 137 PRO HA 4.21 . 4.41 0.36 5.7851e-01 11001 1 1 1 1 137 PRO HB2 1.47 . 2.05 0.39 1.3697e-01 11001 1 1 1 1 137 PRO HB3 1.33 . 2.05 0.39 6.4870e-02 11001 1 1 1 1 137 PRO HG2 0.94 . 1.93 0.36 5.9595e-03 11001 1 1 1 1 137 PRO HG3 0.94 . 1.92 0.37 8.0814e-03 11001 1 1 1 1 137 PRO HD2 0.08 M 3.64 0.36 4.6516e-23 11001 1 1 1 1 137 PRO HD3 0.68 M 3.63 0.4 1.6435e-13 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 11001 1 1 1 1 13 HIS LEU 0.22 11001 1 1 1 1 13 HIS ARG 0.2 11001 1 1 1 1 13 HIS GLN 0.12 11001 1 1 1 1 13 HIS CYS 0.11 11001 1 1 1 1 13 HIS LYS 0.09 11001 1 1 1 1 13 HIS HIS 0.08 11001 1 1 1 1 13 HIS TRP 0.06 11001 1 1 1 1 13 HIS GLU 0.04 11001 1 1 1 1 13 HIS ILE 0.02 11001 1 1 1 1 89 HIS CYS 0.17 11001 1 1 1 1 89 HIS MET 0.17 11001 1 1 1 1 89 HIS HIS 0.15 11001 1 1 1 1 89 HIS ARG 0.13 11001 1 1 1 1 89 HIS TRP 0.09 11001 1 1 1 1 89 HIS LYS 0.09 11001 1 1 1 1 89 HIS GLN 0.07 11001 1 1 1 1 89 HIS GLU 0.06 11001 1 1 1 1 137 PRO CYS 0.67 11001 1 1 1 1 137 PRO GLY 0.31 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11001 _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 11001 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 11001 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 11001 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11001 _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_