data_AVS_bmrb_pdb_report_5177 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5177 _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 5177 1 1 1 1 106 PRO Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "HD2 > HG2" 0.9934 5177 1 1 1 1 106 PRO . . . . . . "HD2 > HG3" 0.9949 5177 1 1 1 1 117 TYR Anomalous Consistent Consistent Consistent Anomalous 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 5177 1 1 1 1 106 PRO C 178.0 . 176.7 1.69 4.4176e-01 5177 1 1 1 1 106 PRO CA 62.0 . 63.3 1.64 4.2796e-01 5177 1 1 1 1 106 PRO CB 31.6 . 31.81 1.54 8.9153e-01 5177 1 1 1 1 106 PRO CG 27.5 . 27.14 1.18 7.6030e-01 5177 1 1 1 1 106 PRO CD 48.5 . 50.28 1.04 8.6982e-02 5177 1 1 1 1 106 PRO HA 3.58 . 4.41 0.36 2.1135e-02 5177 1 1 1 1 106 PRO HB2 0.93 . 2.05 0.39 4.0815e-03 5177 1 1 1 1 106 PRO HB3 1.75 . 2.05 0.39 4.4176e-01 5177 1 1 1 1 106 PRO HG2 1.27 . 1.93 0.36 6.6753e-02 5177 1 1 1 1 106 PRO HG3 1.54 . 1.92 0.37 3.0441e-01 5177 1 1 1 1 106 PRO HD2 0.84 M 3.64 0.36 7.3810e-15 5177 1 1 1 1 106 PRO HD3 2.71 . 3.63 0.4 2.1448e-02 5177 1 1 1 1 117 TYR C 181.1 M 175.39 1.89 2.5180e-03 5177 1 1 1 1 117 TYR CA 62.3 . 58.02 2.64 1.0497e-01 5177 1 1 1 1 117 TYR CB 37.9 . 39.16 2.23 5.7206e-01 5177 1 1 1 1 117 TYR H 8.98 . 8.37 0.75 4.1603e-01 5177 1 1 1 1 117 TYR HA 4.28 . 4.63 0.56 5.3197e-01 5177 1 1 1 1 117 TYR HB2 2.83 . 2.91 0.37 8.2882e-01 5177 1 1 1 1 117 TYR HB3 3.29 . 2.91 0.37 3.0441e-01 5177 1 1 1 1 117 TYR HD1 6.89 . 6.87 0.65 9.7545e-01 5177 1 1 1 1 117 TYR HD2 6.89 . 6.86 0.68 9.6481e-01 5177 1 1 1 1 117 TYR HE1 7.13 . 6.64 0.58 3.9821e-01 5177 1 1 1 1 117 TYR HE2 7.13 . 6.63 0.61 4.1240e-01 5177 1 1 1 1 117 TYR N 121.1 . 120.79 4.69 9.4730e-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 5177 1 1 1 1 106 PRO PRO 0.52 5177 1 1 1 1 106 PRO CYS 0.44 5177 1 1 1 1 106 PRO GLY 0.02 5177 1 1 1 1 117 TYR ILE 0.53 5177 1 1 1 1 117 TYR CYS 0.17 5177 1 1 1 1 117 TYR TYR 0.13 5177 1 1 1 1 117 TYR PHE 0.11 5177 1 1 1 1 117 TYR GLU 0.02 5177 1 1 1 1 117 TYR VAL 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5177 _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 5177 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 5177 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5177 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5177 _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_