data_AVS_bmrb_pdb_report_17080 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17080 _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 68 GLN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17080 1 1 1 1 143 LYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17080 1 1 1 2 2 PTR1 UNSUPPORTED . . . . . . . 17080 1 1 1 2 4 PTR2 UNSUPPORTED . . . . . . . 17080 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 68 GLN C 170.343 A 176.39 1.96 2.0341e-03 17080 1 1 1 1 68 GLN CA 52.763 . 56.62 2.19 7.8207e-02 17080 1 1 1 1 68 GLN CB 32.191 . 29.1 1.97 1.1664e-01 17080 1 1 1 1 68 GLN CG 32.822 . 33.72 1.1 4.1429e-01 17080 1 1 1 1 68 GLN H 6.973 . 8.22 0.62 4.4295e-02 17080 1 1 1 1 68 GLN HA 4.543 . 4.28 0.44 5.5002e-01 17080 1 1 1 1 68 GLN HB2 2.030 . 2.05 0.28 9.4306e-01 17080 1 1 1 1 68 GLN HB3 2.030 . 2.04 0.29 9.7249e-01 17080 1 1 1 1 68 GLN HG2 2.258 . 2.32 0.29 8.3071e-01 17080 1 1 1 1 68 GLN HG3 2.258 . 2.32 0.29 8.3071e-01 17080 1 1 1 1 68 GLN HE21 6.730 . 7.17 0.46 3.3881e-01 17080 1 1 1 1 68 GLN HE22 7.214 . 7.07 0.49 7.6885e-01 17080 1 1 1 1 68 GLN N 115.043 . 119.92 4.01 2.2390e-01 17080 1 1 1 1 68 GLN NE2 110.104 . 111.81 2.2 4.3807e-01 17080 1 1 1 1 143 LYS C 182.074 A 176.46 2.05 6.1713e-03 17080 1 1 1 1 143 LYS CA 56.774 . 56.84 2.25 9.7660e-01 17080 1 1 1 1 143 LYS CB 31.700 . 32.83 1.88 5.4780e-01 17080 1 1 1 1 143 LYS CG 25.433 . 24.91 1.31 6.8972e-01 17080 1 1 1 1 143 LYS CD 28.820 . 28.78 1.39 9.7704e-01 17080 1 1 1 1 143 LYS CE 42.526 . 41.78 0.98 4.4652e-01 17080 1 1 1 1 143 LYS H 8.025 . 8.22 0.64 7.6060e-01 17080 1 1 1 1 143 LYS HA 4.180 . 4.28 0.45 8.2414e-01 17080 1 1 1 1 143 LYS HB2 1.854 . 1.79 0.25 7.9795e-01 17080 1 1 1 1 143 LYS HB3 1.854 . 1.78 0.26 7.7594e-01 17080 1 1 1 1 143 LYS HG2 1.548 . 1.38 0.27 5.3380e-01 17080 1 1 1 1 143 LYS HG3 1.741 . 1.37 0.29 2.0079e-01 17080 1 1 1 1 143 LYS HD2 1.741 . 1.61 0.25 6.0028e-01 17080 1 1 1 1 143 LYS HD3 1.741 . 1.61 0.25 6.0028e-01 17080 1 1 1 1 143 LYS HE2 3.087 . 2.93 0.2 4.3245e-01 17080 1 1 1 1 143 LYS HE3 3.087 . 2.93 0.2 4.3245e-01 17080 1 1 1 1 143 LYS N 117.424 . 121.16 4.11 3.6335e-01 17080 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 68 GLN MET 0.5 17080 1 1 1 1 68 GLN CYS 0.35 17080 1 1 1 1 68 GLN GLN 0.09 17080 1 1 1 1 68 GLN LYS 0.02 17080 1 1 1 1 68 GLN GLU 0.01 17080 1 1 1 1 143 LYS LYS 0.33 17080 1 1 1 1 143 LYS CYS 0.32 17080 1 1 1 1 143 LYS ARG 0.29 17080 1 1 1 1 143 LYS MET 0.01 17080 1 1 1 1 143 LYS GLY 0.01 17080 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17080 _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 17080 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17080 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17080 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17080 _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_