data_AVS_bmrb_pdb_report_11500 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11500 _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 91 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE3 > HB2" 0.9970 11500 1 1 1 1 92 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11500 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 91 LYS C 171.634 . 176.64 2 1.2315e-02 11500 1 1 1 1 91 LYS CA 55.466 . 56.95 2.2 4.9996e-01 11500 1 1 1 1 91 LYS CB 36.328 . 32.79 1.78 4.6852e-02 11500 1 1 1 1 91 LYS CG 24.280 . 24.89 1.13 5.8932e-01 11500 1 1 1 1 91 LYS CD 28.976 . 28.96 1.08 9.8818e-01 11500 1 1 1 1 91 LYS CE 41.364 . 41.89 0.82 5.2122e-01 11500 1 1 1 1 91 LYS H 9.222 . 8.19 0.6 8.5432e-02 11500 1 1 1 1 91 LYS HA 4.535 . 4.27 0.44 5.4699e-01 11500 1 1 1 1 91 LYS HB2 1.269 . 1.78 0.25 4.0954e-02 11500 1 1 1 1 91 LYS HB3 1.170 . 1.74 0.27 3.4763e-02 11500 1 1 1 1 91 LYS HG2 0.561 . 1.37 0.26 1.8612e-03 11500 1 1 1 1 91 LYS HG3 0.561 . 1.35 0.28 4.8345e-03 11500 1 1 1 1 91 LYS HD2 0.592 S 1.61 0.22 3.7051e-06 11500 1 1 1 1 91 LYS HD3 0.061 S 1.6 0.22 2.6440e-12 11500 1 1 1 1 91 LYS HE2 1.560 S 2.92 0.19 8.1925e-13 11500 1 1 1 1 91 LYS HE3 1.176 A 2.91 0.2 4.3212e-18 11500 1 1 1 1 91 LYS N 117.183 . 121.05 3.77 3.0502e-01 11500 1 1 1 1 92 ARG C 175.692 . 176.41 2.03 7.2357e-01 11500 1 1 1 1 92 ARG CA 53.603 . 56.77 2.31 1.7038e-01 11500 1 1 1 1 92 ARG CB 30.427 . 30.7 1.83 8.8141e-01 11500 1 1 1 1 92 ARG CG 27.688 . 27.21 1.2 6.9038e-01 11500 1 1 1 1 92 ARG CD 42.707 . 43.16 0.88 6.0671e-01 11500 1 1 1 1 92 ARG H 7.812 . 8.24 0.61 4.8290e-01 11500 1 1 1 1 92 ARG HA 4.331 . 4.3 0.46 9.4627e-01 11500 1 1 1 1 92 ARG HB2 -0.918 A 1.79 0.27 1.1294e-23 11500 1 1 1 1 92 ARG HB3 0.515 S 1.76 0.28 8.7310e-06 11500 1 1 1 1 92 ARG HG2 -0.004 S 1.57 0.27 5.5551e-09 11500 1 1 1 1 92 ARG HG3 0.682 . 1.54 0.29 3.0902e-03 11500 1 1 1 1 92 ARG HD2 1.969 S 3.12 0.24 1.6200e-06 11500 1 1 1 1 92 ARG HD3 1.790 S 3.1 0.26 4.6929e-07 11500 1 1 1 1 92 ARG HE 8.733 . 7.4 0.63 3.4356e-02 11500 1 1 1 1 92 ARG N 125.636 . 120.8 3.68 1.8880e-01 11500 1 1 1 1 92 ARG NE 85.953 . 84.63 1.68 4.3099e-01 11500 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 91 LYS CYS 0.57 11500 1 1 1 1 91 LYS LYS 0.39 11500 1 1 1 1 91 LYS ARG 0.02 11500 1 1 1 1 92 ARG ARG 0.54 11500 1 1 1 1 92 ARG CYS 0.27 11500 1 1 1 1 92 ARG LYS 0.13 11500 1 1 1 1 92 ARG GLY 0.03 11500 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11500 _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 11500 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11500 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11500 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11500 _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_