data_AVS_bmrb_pdb_report_5399 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5399 _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 5399 1 1 1 1 27 PRO Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5399 1 1 1 1 34 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 5399 1 1 1 1 27 PRO C 177.25 . 176.7 1.69 7.4484e-01 5399 1 1 1 1 27 PRO CA 61.98 . 63.3 1.64 4.2089e-01 5399 1 1 1 1 27 PRO CB 30.48 . 31.81 1.54 3.8779e-01 5399 1 1 1 1 27 PRO CG 27.32 . 27.14 1.18 8.7876e-01 5399 1 1 1 1 27 PRO CD 50.28 . 50.28 1.04 1.0000e+00 5399 1 1 1 1 27 PRO HA 1.36 M 4.41 0.36 2.4076e-17 5399 1 1 1 1 27 PRO HB2 0.43 S 2.05 0.39 3.2693e-05 5399 1 1 1 1 27 PRO HB3 -0.19 M 2.05 0.39 9.2690e-09 5399 1 1 1 1 27 PRO HG2 0.97 . 1.93 0.36 7.6608e-03 5399 1 1 1 1 27 PRO HG3 1.19 . 1.92 0.37 4.8499e-02 5399 1 1 1 1 27 PRO HD2 3.76 . 3.64 0.36 7.3888e-01 5399 1 1 1 1 27 PRO HD3 3.41 . 3.63 0.4 5.8232e-01 5399 1 1 1 1 27 PRO N 134.79 . 127.4 10.05 4.6214e-01 5399 1 1 1 1 34 HIS C 177.48 . 175.19 2.14 2.8458e-01 5399 1 1 1 1 34 HIS CA 59.3 . 56.37 2.4 2.2215e-01 5399 1 1 1 1 34 HIS CB 30.69 . 29.95 2.15 7.3071e-01 5399 1 1 1 1 34 HIS CD2 115.16 . 119.84 3.3 1.5614e-01 5399 1 1 1 1 34 HIS CE1 138.96 . 136.05 3.58 4.1630e-01 5399 1 1 1 1 34 HIS H 7.48 . 8.25 0.74 2.9809e-01 5399 1 1 1 1 34 HIS HA 4.08 . 4.62 0.51 2.8968e-01 5399 1 1 1 1 34 HIS HB2 2.16 . 3.12 0.43 2.5578e-02 5399 1 1 1 1 34 HIS HB3 3.38 . 3.11 0.45 5.4851e-01 5399 1 1 1 1 34 HIS HD2 6.9 . 7.08 0.5 7.1885e-01 5399 1 1 1 1 34 HIS HE1 7.84 . 8.08 0.57 6.7372e-01 5399 1 1 1 1 34 HIS N 121.23 . 119.44 4.52 6.9209e-01 5399 1 1 1 1 34 HIS ND1 254.56 M 190.74 22.84 5.2025e-03 5399 1 1 1 1 34 HIS NE2 166.32 . 179.81 13.86 3.3040e-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 5399 1 1 1 1 27 PRO PRO 0.7 5399 1 1 1 1 27 PRO CYS 0.29 5399 1 1 1 1 34 HIS TRP 0.42 5399 1 1 1 1 34 HIS CYS 0.38 5399 1 1 1 1 34 HIS HIS 0.18 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5399 _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 5399 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 5399 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5399 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5399 _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_