data_AVS_bmrb_pdb_report_17456 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17456 _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 37 TRP Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 17456 1 1 1 1 65 HIS Anomalous Consistent Consistent Consistent Suspicious Anomalous . . 17456 1 1 1 2 1 ZN UNSUPPORTED . . . . . . . 17456 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 37 TRP C 173.427 . 176.12 2.01 1.8031e-01 17456 1 1 1 1 37 TRP CA 57.596 . 57.66 2.58 9.8021e-01 17456 1 1 1 1 37 TRP CB 24.001 . 30.01 2.01 2.7939e-03 17456 1 1 1 1 37 TRP CD1 120.124 S 126.51 1.83 4.8371e-04 17456 1 1 1 1 37 TRP CE3 115.814 . 120.43 1.79 9.9153e-03 17456 1 1 1 1 37 TRP CZ2 109.526 A 114.26 1.12 2.3705e-05 17456 1 1 1 1 37 TRP CZ3 118.200 . 121.35 1.53 3.9511e-02 17456 1 1 1 1 37 TRP CH2 120.710 . 123.86 1.42 2.6534e-02 17456 1 1 1 1 37 TRP H 8.925 . 8.29 0.79 4.2151e-01 17456 1 1 1 1 37 TRP HA 4.123 . 4.68 0.53 2.9328e-01 17456 1 1 1 1 37 TRP HB2 3.643 . 3.19 0.35 1.9557e-01 17456 1 1 1 1 37 TRP HB3 3.131 . 3.12 0.36 9.7562e-01 17456 1 1 1 1 37 TRP HD1 7.433 . 7.14 0.36 4.1571e-01 17456 1 1 1 1 37 TRP HE1 10.532 . 10.08 0.66 4.9344e-01 17456 1 1 1 1 37 TRP HE3 6.485 . 7.31 0.41 4.4199e-02 17456 1 1 1 1 37 TRP HZ2 7.346 . 7.28 0.33 8.4148e-01 17456 1 1 1 1 37 TRP HZ3 6.546 . 6.86 0.4 4.3245e-01 17456 1 1 1 1 37 TRP HH2 6.979 . 6.98 0.39 9.9795e-01 17456 1 1 1 1 37 TRP N 115.964 . 121.68 4.18 1.7148e-01 17456 1 1 1 1 37 TRP NE1 124.703 . 129.32 2.11 2.8659e-02 17456 1 1 1 1 65 HIS C 168.695 S 175.25 1.97 8.7657e-04 17456 1 1 1 1 65 HIS CA 49.108 . 56.52 2.31 1.3336e-03 17456 1 1 1 1 65 HIS CB 23.593 . 30.24 2.07 1.3222e-03 17456 1 1 1 1 65 HIS CE1 135.096 . 137.71 2.12 2.1757e-01 17456 1 1 1 1 65 HIS H 6.407 . 8.24 0.68 7.0264e-03 17456 1 1 1 1 65 HIS HA 4.702 . 4.61 0.43 8.3058e-01 17456 1 1 1 1 65 HIS HB2 2.441 . 3.1 0.36 6.7167e-02 17456 1 1 1 1 65 HIS HB3 2.013 . 3.04 0.38 6.8793e-03 17456 1 1 1 1 65 HIS HD1 11.290 . 8.68 2.62 3.1916e-01 17456 1 1 1 1 65 HIS HD2 7.824 . 7 0.43 5.5330e-02 17456 1 1 1 1 65 HIS HE1 8.090 . 7.95 0.48 7.7054e-01 17456 1 1 1 1 65 HIS N 108.992 . 119.69 4 7.4841e-03 17456 1 1 1 1 65 HIS ND1 127.022 A 195.02 18.51 2.3917e-04 17456 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 37 TRP CYS 0.99 17456 1 1 1 1 65 HIS CYS 0.41 17456 1 1 1 1 65 HIS ALA 0.3 17456 1 1 1 1 65 HIS GLY 0.27 17456 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17456 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 17456 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17456 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17456 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17456 _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_