data_AVS_bmrb_pdb_report_11245 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11245 _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 51 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11245 1 1 1 1 56 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE2 > HB2" 0.9970 11245 1 1 1 1 56 LYS . . . . . . "HE3 > HB2" 0.9970 11245 1 1 1 1 56 LYS . . . . . . "HE3 > HB3" 0.9974 11245 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 51 ILE C 178.604 . 175.82 1.95 1.5338e-01 11245 1 1 1 1 51 ILE CA 61.263 . 61.59 2.78 9.0636e-01 11245 1 1 1 1 51 ILE CB 34.577 . 38.58 2.09 5.5453e-02 11245 1 1 1 1 51 ILE CG1 26.098 . 27.65 2.32 5.0352e-01 11245 1 1 1 1 51 ILE CG2 16.735 . 17.36 1.6 6.9607e-01 11245 1 1 1 1 51 ILE CD1 7.878 . 13.41 1.91 3.7755e-03 11245 1 1 1 1 51 ILE H 8.226 . 8.26 0.71 9.6181e-01 11245 1 1 1 1 51 ILE HA 3.739 . 4.2 0.56 4.1039e-01 11245 1 1 1 1 51 ILE HB 2.880 A 1.8 0.31 4.9422e-04 11245 1 1 1 1 51 ILE HG12 1.895 . 1.3 0.4 1.3688e-01 11245 1 1 1 1 51 ILE HG13 1.671 . 1.24 0.4 2.8126e-01 11245 1 1 1 1 51 ILE HG21 0.821 . 0.8 0.29 9.4227e-01 11245 1 1 1 1 51 ILE HG22 0.821 . 0.8 0.29 9.4227e-01 11245 1 1 1 1 51 ILE HG23 0.821 . 0.8 0.29 9.4227e-01 11245 1 1 1 1 51 ILE HD11 0.242 . 0.7 0.3 1.2684e-01 11245 1 1 1 1 51 ILE HD12 0.242 . 0.7 0.3 1.2684e-01 11245 1 1 1 1 51 ILE HD13 0.242 . 0.7 0.3 1.2684e-01 11245 1 1 1 1 51 ILE N 122.057 . 121.6 4.72 9.2287e-01 11245 1 1 1 1 56 LYS C 179.953 . 176.46 2.05 8.8399e-02 11245 1 1 1 1 56 LYS CA 60.795 . 56.84 2.25 7.8785e-02 11245 1 1 1 1 56 LYS CB 32.203 . 32.83 1.88 7.3875e-01 11245 1 1 1 1 56 LYS CG 26.413 . 24.91 1.31 2.5125e-01 11245 1 1 1 1 56 LYS CD 29.510 . 28.78 1.39 5.9946e-01 11245 1 1 1 1 56 LYS CE 41.283 . 41.78 0.98 6.1205e-01 11245 1 1 1 1 56 LYS H 7.811 . 8.22 0.64 5.2278e-01 11245 1 1 1 1 56 LYS HA 4.030 . 4.28 0.45 5.7851e-01 11245 1 1 1 1 56 LYS HB2 1.817 . 1.79 0.25 9.1400e-01 11245 1 1 1 1 56 LYS HB3 1.768 . 1.78 0.26 9.6319e-01 11245 1 1 1 1 56 LYS HG2 1.058 . 1.38 0.27 2.3303e-01 11245 1 1 1 1 56 LYS HG3 0.722 . 1.37 0.29 2.5451e-02 11245 1 1 1 1 56 LYS HD2 1.252 . 1.61 0.25 1.5214e-01 11245 1 1 1 1 56 LYS HD3 1.135 . 1.61 0.25 5.7433e-02 11245 1 1 1 1 56 LYS HE2 1.786 S 2.93 0.2 1.0652e-08 11245 1 1 1 1 56 LYS HE3 1.383 A 2.93 0.2 1.0340e-14 11245 1 1 1 1 56 LYS N 118.770 . 121.16 4.11 5.6090e-01 11245 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 51 ILE CYS 0.94 11245 1 1 1 1 51 ILE ILE 0.04 11245 1 1 1 1 56 LYS CYS 0.48 11245 1 1 1 1 56 LYS LYS 0.33 11245 1 1 1 1 56 LYS ARG 0.16 11245 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11245 _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 11245 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11245 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11245 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11245 _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_