data_AVS_bmrb_pdb_report_5701 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5701 _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 5701 1 1 1 1 38 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5701 1 1 1 1 59 CYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5701 1 1 1 1 70 THR Anomalous Consistent Consistent Suspicious 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 5701 1 1 1 1 38 TYR C 180.554 M 175.39 1.89 6.2899e-03 5701 1 1 1 1 38 TYR CA 61.888 . 58.02 2.64 1.4288e-01 5701 1 1 1 1 38 TYR CB 38.967 . 39.16 2.23 9.3103e-01 5701 1 1 1 1 38 TYR CD1 132.567 . 132.54 1.35 9.8404e-01 5701 1 1 1 1 38 TYR CE1 119.477 . 117.81 2.09 4.2510e-01 5701 1 1 1 1 38 TYR H 7.636 . 8.37 0.75 3.2774e-01 5701 1 1 1 1 38 TYR HA 4.165 . 4.63 0.56 4.0634e-01 5701 1 1 1 1 38 TYR HB2 3.317 . 2.91 0.37 2.7133e-01 5701 1 1 1 1 38 TYR HB3 3.113 . 2.91 0.37 5.8325e-01 5701 1 1 1 1 38 TYR HD1 6.842 . 6.87 0.65 9.6564e-01 5701 1 1 1 1 38 TYR HE1 6.951 . 6.64 0.58 5.9182e-01 5701 1 1 1 1 38 TYR HE2 6.949 . 6.63 0.61 6.0101e-01 5701 1 1 1 1 38 TYR N 122.192 . 120.79 4.69 7.6499e-01 5701 1 1 1 1 59 CYS C 176.668 . 174.78 1.99 3.4275e-01 5701 1 1 1 1 59 CYS CA 66.595 M 57.43 3.41 7.1950e-03 5701 1 1 1 1 59 CYS CB 27.759 . 34.15 6.77 3.4516e-01 5701 1 1 1 1 59 CYS H 8.595 . 8.42 0.66 7.9089e-01 5701 1 1 1 1 59 CYS HA 4.013 . 4.73 0.57 2.0843e-01 5701 1 1 1 1 59 CYS HB2 3.311 . 2.95 0.43 4.0117e-01 5701 1 1 1 1 59 CYS HB3 2.824 . 2.98 0.45 7.2884e-01 5701 1 1 1 1 59 CYS N 116.861 . 119.95 4.79 5.1900e-01 5701 1 1 1 1 70 THR C 173.800 . 174.6 1.8 6.5672e-01 5701 1 1 1 1 70 THR CA 69.928 M 62.15 2.72 4.2423e-03 5701 1 1 1 1 70 THR CB 67.353 . 69.64 1.7 1.7853e-01 5701 1 1 1 1 70 THR H 7.964 . 8.27 0.62 6.2162e-01 5701 1 1 1 1 70 THR HA 3.905 . 4.48 0.5 2.5014e-01 5701 1 1 1 1 70 THR HB 2.876 S 4.17 0.37 4.7000e-04 5701 1 1 1 1 70 THR N 118.997 . 115.7 5.05 5.1384e-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 5701 1 1 1 1 38 TYR TYR 0.64 5701 1 1 1 1 38 TYR CYS 0.35 5701 1 1 1 1 59 CYS ILE 0.57 5701 1 1 1 1 59 CYS PRO 0.33 5701 1 1 1 1 59 CYS CYS 0.04 5701 1 1 1 1 59 CYS VAL 0.04 5701 1 1 1 1 70 THR THR 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5701 _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 5701 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 5701 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5701 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5701 _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_