data_AVS_bmrb_pdb_report_6444 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6444 _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 1 102 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6444 1 1 1 1 114 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6444 1 1 1 1 138 TYR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6444 1 1 1 2 1 NGH UNSUPPORTED . . . . . . . 6444 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 1 102 HIS CB 28.156 . 30.24 2.07 3.1405e-01 6444 1 1 1 1 102 HIS H 7.546 . 8.24 0.68 3.0745e-01 6444 1 1 1 1 102 HIS HA 4.114 . 4.61 0.43 2.4871e-01 6444 1 1 1 1 102 HIS HB2 3.029 . 3.1 0.36 8.4365e-01 6444 1 1 1 1 102 HIS HB3 2.789 . 3.04 0.38 5.0892e-01 6444 1 1 1 1 102 HIS HD2 9.360 A 7 0.43 4.0565e-08 6444 1 1 1 1 102 HIS HE1 6.920 . 7.95 0.48 3.1886e-02 6444 1 1 1 1 102 HIS N 120.672 . 119.69 4 8.0607e-01 6444 1 1 1 1 114 HIS CA 56.100 . 56.52 2.31 8.5573e-01 6444 1 1 1 1 114 HIS CB 26.000 . 30.24 2.07 4.0530e-02 6444 1 1 1 1 114 HIS H 6.992 . 8.24 0.68 6.6462e-02 6444 1 1 1 1 114 HIS HA 4.354 . 4.61 0.43 5.5161e-01 6444 1 1 1 1 114 HIS HB2 3.898 . 3.1 0.36 2.6646e-02 6444 1 1 1 1 114 HIS HB3 3.070 . 3.04 0.38 9.3707e-01 6444 1 1 1 1 114 HIS HD2 9.863 A 7 0.43 2.7732e-11 6444 1 1 1 1 114 HIS N 118.151 . 119.69 4 7.0042e-01 6444 1 1 1 1 138 TYR CA 58.262 . 58.13 2.51 9.5806e-01 6444 1 1 1 1 138 TYR CB 35.660 . 39.32 2.16 9.0181e-02 6444 1 1 1 1 138 TYR H 8.509 . 8.32 0.73 7.9571e-01 6444 1 1 1 1 138 TYR HA 3.903 . 4.63 0.56 1.9421e-01 6444 1 1 1 1 138 TYR HB2 2.979 . 2.91 0.37 8.5206e-01 6444 1 1 1 1 138 TYR HB3 2.650 . 2.84 0.39 6.2613e-01 6444 1 1 1 1 138 TYR HD1 6.821 . 6.93 0.3 7.1636e-01 6444 1 1 1 1 138 TYR HD2 6.821 . 6.93 0.3 7.1636e-01 6444 1 1 1 1 138 TYR HE1 9.035 A 6.7 0.23 3.2406e-24 6444 1 1 1 1 138 TYR HE2 9.035 A 6.71 0.23 5.0553e-24 6444 1 1 1 1 138 TYR N 124.099 . 120.52 4.2 3.9414e-01 6444 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 1 102 HIS ILE 0.2 6444 1 1 1 1 102 HIS GLN 0.14 6444 1 1 1 1 102 HIS LYS 0.11 6444 1 1 1 1 102 HIS ARG 0.11 6444 1 1 1 1 102 HIS PRO 0.09 6444 1 1 1 1 102 HIS TRP 0.09 6444 1 1 1 1 102 HIS HIS 0.08 6444 1 1 1 1 102 HIS GLU 0.07 6444 1 1 1 1 102 HIS LEU 0.05 6444 1 1 1 1 114 HIS LEU 0.3 6444 1 1 1 1 114 HIS ARG 0.23 6444 1 1 1 1 114 HIS LYS 0.23 6444 1 1 1 1 114 HIS GLN 0.08 6444 1 1 1 1 114 HIS HIS 0.04 6444 1 1 1 1 114 HIS TRP 0.04 6444 1 1 1 1 114 HIS ILE 0.02 6444 1 1 1 1 114 HIS GLU 0.02 6444 1 1 1 1 138 TYR GLU 0.37 6444 1 1 1 1 138 TYR MET 0.13 6444 1 1 1 1 138 TYR TYR 0.1 6444 1 1 1 1 138 TYR LYS 0.1 6444 1 1 1 1 138 TYR GLN 0.07 6444 1 1 1 1 138 TYR ILE 0.07 6444 1 1 1 1 138 TYR PHE 0.05 6444 1 1 1 1 138 TYR VAL 0.03 6444 1 1 1 1 138 TYR HIS 0.01 6444 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6444 _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 6444 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 6444 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 6444 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6444 _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_