data_AVS_bmrb_pdb_report_16258 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16258 _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 83 ALA Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16258 1 1 1 1 108 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16258 1 1 1 1 156 LYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16258 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 83 ALA C 130.330 A 177.8 2.18 0.0000e+00 16258 1 1 1 1 83 ALA CA 49.490 . 53.16 2.06 7.4822e-02 16258 1 1 1 1 83 ALA CB 23.628 . 18.9 1.85 1.0598e-02 16258 1 1 1 1 83 ALA H 9.011 . 8.2 0.6 1.7648e-01 16258 1 1 1 1 83 ALA HA 4.938 . 4.26 0.42 1.0647e-01 16258 1 1 1 1 83 ALA HB1 1.078 . 1.38 0.25 2.2705e-01 16258 1 1 1 1 83 ALA HB2 1.078 . 1.38 0.25 2.2705e-01 16258 1 1 1 1 83 ALA HB3 1.078 . 1.38 0.25 2.2705e-01 16258 1 1 1 1 83 ALA N 128.705 . 123.23 3.7 1.3895e-01 16258 1 1 1 1 108 CYS C 173.134 . 174.78 1.99 4.0816e-01 16258 1 1 1 1 108 CYS CA 57.290 . 57.43 3.41 9.6725e-01 16258 1 1 1 1 108 CYS CB 29.559 . 34.15 6.77 4.9768e-01 16258 1 1 1 1 108 CYS H 8.679 . 8.42 0.66 6.9474e-01 16258 1 1 1 1 108 CYS HA 5.280 . 4.73 0.57 3.3459e-01 16258 1 1 1 1 108 CYS HB2 2.849 . 2.95 0.43 8.1430e-01 16258 1 1 1 1 108 CYS HB3 2.351 . 2.98 0.45 1.6218e-01 16258 1 1 1 1 108 CYS HG 1.003 A 1.66 0.48 1.7108e-01 16258 1 1 1 1 108 CYS N 122.904 . 119.95 4.79 5.3743e-01 16258 1 1 1 1 156 LYS C 56.493 A 176.46 2.05 0.0000e+00 16258 1 1 1 1 156 LYS CA 56.493 . 56.84 2.25 8.7743e-01 16258 1 1 1 1 156 LYS CB 32.037 . 32.83 1.88 6.7316e-01 16258 1 1 1 1 156 LYS CG 24.520 . 24.91 1.31 7.6592e-01 16258 1 1 1 1 156 LYS CD 28.640 . 28.78 1.39 9.1977e-01 16258 1 1 1 1 156 LYS CE 41.840 . 41.78 0.98 9.5118e-01 16258 1 1 1 1 156 LYS H 8.113 . 8.22 0.64 8.6722e-01 16258 1 1 1 1 156 LYS HA 4.196 . 4.28 0.45 8.5192e-01 16258 1 1 1 1 156 LYS HB2 1.600 . 1.79 0.25 4.4725e-01 16258 1 1 1 1 156 LYS HB3 1.733 . 1.78 0.26 8.5655e-01 16258 1 1 1 1 156 LYS HG2 1.343 . 1.38 0.27 8.9100e-01 16258 1 1 1 1 156 LYS HG3 1.316 . 1.37 0.29 8.5228e-01 16258 1 1 1 1 156 LYS HD2 1.597 . 1.61 0.25 9.5853e-01 16258 1 1 1 1 156 LYS HE2 2.918 . 2.93 0.2 9.5216e-01 16258 1 1 1 1 156 LYS N 122.788 . 121.16 4.11 6.9203e-01 16258 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 83 ALA CYS 0.29 16258 1 1 1 1 83 ALA LEU 0.29 16258 1 1 1 1 83 ALA PRO 0.13 16258 1 1 1 1 83 ALA ALA 0.11 16258 1 1 1 1 83 ALA GLY 0.05 16258 1 1 1 1 83 ALA LYS 0.04 16258 1 1 1 1 83 ALA MET 0.04 16258 1 1 1 1 83 ALA ARG 0.01 16258 1 1 1 1 108 CYS GLU 0.14 16258 1 1 1 1 108 CYS TRP 0.13 16258 1 1 1 1 108 CYS GLN 0.13 16258 1 1 1 1 108 CYS HIS 0.13 16258 1 1 1 1 108 CYS LYS 0.12 16258 1 1 1 1 108 CYS ARG 0.11 16258 1 1 1 1 108 CYS CYS 0.11 16258 1 1 1 1 108 CYS MET 0.04 16258 1 1 1 1 108 CYS ILE 0.03 16258 1 1 1 1 156 LYS LYS 0.37 16258 1 1 1 1 156 LYS CYS 0.34 16258 1 1 1 1 156 LYS ARG 0.23 16258 1 1 1 1 156 LYS MET 0.03 16258 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16258 _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 16258 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16258 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16258 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16258 _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_