data_AVS_bmrb_pdb_report_5129 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5129 _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 5129 1 1 1 1 52 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5129 1 1 1 1 78 HIS Anomalous Consistent Consistent Consistent Suspicious Anomalous . . 5129 1 1 1 1 87 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 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 5129 1 1 1 1 52 HIS CA 55.75 . 56.37 2.4 7.9615e-01 5129 1 1 1 1 52 HIS CB 33.99 . 29.95 2.15 6.0235e-02 5129 1 1 1 1 52 HIS H 9.341 . 8.25 0.74 1.4039e-01 5129 1 1 1 1 52 HIS HA 4.55 . 4.62 0.51 8.9083e-01 5129 1 1 1 1 52 HIS HB2 2.66 . 3.12 0.43 2.8472e-01 5129 1 1 1 1 52 HIS HB3 2.66 . 3.11 0.45 3.1731e-01 5129 1 1 1 1 52 HIS HD2 6.904 . 7.08 0.5 7.2484e-01 5129 1 1 1 1 52 HIS HE1 8.111 . 8.08 0.57 9.5663e-01 5129 1 1 1 1 52 HIS N 123.7 . 119.44 4.52 3.4595e-01 5129 1 1 1 1 52 HIS ND1 115.9 . 190.74 22.84 1.0503e-03 5129 1 1 1 1 52 HIS NE2 115.9 M 179.81 13.86 4.0052e-06 5129 1 1 1 1 78 HIS CA 64.63 S 56.37 2.4 5.7814e-04 5129 1 1 1 1 78 HIS CB 29.63 . 29.95 2.15 8.8168e-01 5129 1 1 1 1 78 HIS H 8.175 . 8.25 0.74 9.1927e-01 5129 1 1 1 1 78 HIS HA 4.672 . 4.62 0.51 9.1879e-01 5129 1 1 1 1 78 HIS HB2 2.66 . 3.12 0.43 2.8472e-01 5129 1 1 1 1 78 HIS HB3 3.277 . 3.11 0.45 7.1055e-01 5129 1 1 1 1 78 HIS HD2 6.873 . 7.08 0.5 6.7887e-01 5129 1 1 1 1 78 HIS HE1 8.068 . 8.08 0.57 9.8320e-01 5129 1 1 1 1 78 HIS N 120.9 . 119.44 4.52 7.4669e-01 5129 1 1 1 1 78 HIS ND1 115.7 . 190.74 22.84 1.0181e-03 5129 1 1 1 1 78 HIS NE2 115.7 M 179.81 13.86 3.7362e-06 5129 1 1 1 1 87 HIS CA 56.43 . 56.37 2.4 9.8006e-01 5129 1 1 1 1 87 HIS CB 30.16 . 29.95 2.15 9.2219e-01 5129 1 1 1 1 87 HIS H 7.961 . 8.25 0.74 6.9614e-01 5129 1 1 1 1 87 HIS HA 4.278 . 4.62 0.51 5.0248e-01 5129 1 1 1 1 87 HIS HB2 2.885 . 3.12 0.43 5.8471e-01 5129 1 1 1 1 87 HIS HB3 2.885 . 3.11 0.45 6.1707e-01 5129 1 1 1 1 87 HIS HD2 7.99 . 7.08 0.5 6.8759e-02 5129 1 1 1 1 87 HIS HE1 6.813 . 8.08 0.57 2.6229e-02 5129 1 1 1 1 87 HIS N 118 . 119.44 4.52 7.5004e-01 5129 1 1 1 1 87 HIS ND1 116.1 . 190.74 22.84 1.0833e-03 5129 1 1 1 1 87 HIS NE2 116.1 M 179.81 13.86 4.2927e-06 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 5129 1 1 1 1 52 HIS GLN 0.37 5129 1 1 1 1 52 HIS LYS 0.3 5129 1 1 1 1 52 HIS GLU 0.12 5129 1 1 1 1 52 HIS HIS 0.06 5129 1 1 1 1 52 HIS ARG 0.06 5129 1 1 1 1 52 HIS VAL 0.02 5129 1 1 1 1 52 HIS TYR 0.01 5129 1 1 1 1 78 HIS ILE 0.43 5129 1 1 1 1 78 HIS PRO 0.29 5129 1 1 1 1 78 HIS VAL 0.25 5129 1 1 1 1 87 HIS HIS 0.22 5129 1 1 1 1 87 HIS ARG 0.2 5129 1 1 1 1 87 HIS GLU 0.2 5129 1 1 1 1 87 HIS GLN 0.19 5129 1 1 1 1 87 HIS LYS 0.13 5129 1 1 1 1 87 HIS ILE 0.02 5129 1 1 1 1 87 HIS VAL 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5129 _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 5129 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 5129 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5129 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5129 _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_