data_AVS_bmrb_pdb_report_17530 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17530 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 123 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 17530 1 1 1 1 130 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17530 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 123 HIS C 176.9 . 175.19 2.14 4.2425e-01 17530 1 1 1 1 123 HIS CA 62.4 . 56.37 2.4 1.1988e-02 17530 1 1 1 1 123 HIS CB 27.8 . 29.95 2.15 3.1731e-01 17530 1 1 1 1 123 HIS CD2 119.4 . 119.84 3.3 8.9393e-01 17530 1 1 1 1 123 HIS CE1 139.7 . 136.05 3.58 3.0794e-01 17530 1 1 1 1 123 HIS H 8.30 . 8.25 0.74 9.4613e-01 17530 1 1 1 1 123 HIS HA 4.4 . 4.62 0.51 6.6620e-01 17530 1 1 1 1 123 HIS HB2 3.09 . 3.12 0.43 9.4438e-01 17530 1 1 1 1 123 HIS HB3 3.27 . 3.11 0.45 7.2217e-01 17530 1 1 1 1 123 HIS HD2 7.03 . 7.08 0.5 9.2034e-01 17530 1 1 1 1 123 HIS HE1 8.26 . 8.08 0.57 7.5216e-01 17530 1 1 1 1 123 HIS N 119.2 . 119.44 4.52 9.5765e-01 17530 1 1 1 1 123 HIS ND1 167 . 190.74 22.84 2.9862e-01 17530 1 1 1 1 123 HIS NE2 251.3 A 179.81 13.86 2.4959e-07 17530 1 1 1 1 130 TYR C 178.9 . 175.39 1.89 6.3291e-02 17530 1 1 1 1 130 TYR CA 65.9 A 58.02 2.64 2.8372e-03 17530 1 1 1 1 130 TYR CB 37.6 . 39.16 2.23 4.8421e-01 17530 1 1 1 1 130 TYR CD1 133.7 . 132.54 1.35 3.9020e-01 17530 1 1 1 1 130 TYR CD2 133.7 . 132.26 1.99 4.6930e-01 17530 1 1 1 1 130 TYR CE1 116.1 . 117.81 2.09 4.1325e-01 17530 1 1 1 1 130 TYR CE2 116.1 . 117.91 2.6 4.8633e-01 17530 1 1 1 1 130 TYR H 8.95 . 8.37 0.75 4.3933e-01 17530 1 1 1 1 130 TYR HA 4.2 . 4.63 0.56 4.4257e-01 17530 1 1 1 1 130 TYR HB2 2.86 . 2.91 0.37 8.9251e-01 17530 1 1 1 1 130 TYR HB3 3.6 . 2.91 0.37 6.2201e-02 17530 1 1 1 1 130 TYR HD1 6.34 . 6.87 0.65 4.1485e-01 17530 1 1 1 1 130 TYR HD2 6.34 . 6.86 0.68 4.4445e-01 17530 1 1 1 1 130 TYR HE1 6.11 . 6.64 0.58 3.6083e-01 17530 1 1 1 1 130 TYR HE2 6.11 . 6.63 0.61 3.9396e-01 17530 1 1 1 1 130 TYR N 119 . 120.79 4.69 7.0271e-01 17530 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 123 HIS TRP 0.45 17530 1 1 1 1 123 HIS CYS 0.4 17530 1 1 1 1 123 HIS HIS 0.14 17530 1 1 1 1 130 TYR TYR 0.52 17530 1 1 1 1 130 TYR CYS 0.47 17530 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17530 _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.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu 17530 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17530 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17530 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17530 _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_