data_AVS_bmrb_pdb_report_10001 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 10001 _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 1 ILE Anomalous Consistent Consistent Indeterminable Consistent Anomalous . . 10001 1 1 1 1 3 TRP Anomalous Consistent Consistent Indeterminable Anomalous Consistent . . 10001 1 1 1 1 4 LYS Anomalous Consistent Consistent Indeterminable Consistent Anomalous . . 10001 1 1 1 1 11 LYS Anomalous Consistent Consistent Indeterminable Consistent Anomalous . . 10001 1 1 1 1 12 LYS Anomalous Consistent Consistent Indeterminable Consistent Anomalous . . 10001 1 1 1 1 14 CLE UNSUPPORTED . . . . . . . 10001 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 1 ILE C 172.8 . 175.82 1.95 1.2145e-01 10001 1 1 1 1 1 ILE CA 59.2 . 61.59 2.78 3.8995e-01 10001 1 1 1 1 1 ILE CB 37.5 . 38.58 2.09 6.0533e-01 10001 1 1 1 1 1 ILE CG1 27.5 . 27.65 2.32 9.4845e-01 10001 1 1 1 1 1 ILE CG2 15.7 . 17.36 1.6 2.9950e-01 10001 1 1 1 1 1 ILE CD1 12.9 . 13.41 1.91 7.8946e-01 10001 1 1 1 1 1 ILE N 36.9 A 121.6 4.72 5.2591e-72 10001 1 1 1 1 3 TRP C 178.1 . 176.1 1.89 2.8996e-01 10001 1 1 1 1 3 TRP CA 59.5 . 57.71 2.65 4.9938e-01 10001 1 1 1 1 3 TRP CB 31.9 . 30.16 2.19 4.2689e-01 10001 1 1 1 1 3 TRP CG 109.4 . 110.37 1.55 5.3144e-01 10001 1 1 1 1 3 TRP CD1 128.2 . 126.16 1.76 2.4642e-01 10001 1 1 1 1 3 TRP CD2 128.8 . 127.4 1.33 2.9251e-01 10001 1 1 1 1 3 TRP CE2 140.2 A 137.38 2.86 3.2413e-01 10001 1 1 1 1 3 TRP CE3 120.2 . 120.38 1.5 9.0448e-01 10001 1 1 1 1 3 TRP CZ2 114.1 . 114.19 1.09 9.3419e-01 10001 1 1 1 1 3 TRP CZ3 120.9 . 121.57 1.76 7.0344e-01 10001 1 1 1 1 3 TRP CH2 123.4 . 123.75 1.34 7.9394e-01 10001 1 1 1 1 3 TRP N 125.6 . 121.87 4.58 4.1541e-01 10001 1 1 1 1 3 TRP NE1 131.9 . 129.48 2.56 3.4450e-01 10001 1 1 1 1 4 LYS C 178.9 . 176.46 2.05 2.3395e-01 10001 1 1 1 1 4 LYS CA 59.9 . 56.84 2.25 1.7383e-01 10001 1 1 1 1 4 LYS CB 32.4 . 32.83 1.88 8.1908e-01 10001 1 1 1 1 4 LYS CG 27.5 . 24.91 1.31 4.8030e-02 10001 1 1 1 1 4 LYS CD 30.4 . 28.78 1.39 2.4383e-01 10001 1 1 1 1 4 LYS CE 41.8 . 41.78 0.98 9.8372e-01 10001 1 1 1 1 4 LYS N 116.7 . 121.16 4.11 2.7785e-01 10001 1 1 1 1 4 LYS NZ 31.7 A 71.86 52.41 4.4352e-01 10001 1 1 1 1 11 LYS C 178.1 . 176.46 2.05 4.2371e-01 10001 1 1 1 1 11 LYS CA 59.6 . 56.84 2.25 2.1995e-01 10001 1 1 1 1 11 LYS CB 31.6 . 32.83 1.88 5.1295e-01 10001 1 1 1 1 11 LYS CG 27.0 . 24.91 1.31 1.1062e-01 10001 1 1 1 1 11 LYS CD 30.4 . 28.78 1.39 2.4383e-01 10001 1 1 1 1 11 LYS CE 41.8 . 41.78 0.98 9.8372e-01 10001 1 1 1 1 11 LYS N 117.4 . 121.16 4.11 3.6027e-01 10001 1 1 1 1 11 LYS NZ 31.7 A 71.86 52.41 4.4352e-01 10001 1 1 1 1 12 LYS C 176.9 . 176.46 2.05 8.3005e-01 10001 1 1 1 1 12 LYS CA 56.9 . 56.84 2.25 9.7873e-01 10001 1 1 1 1 12 LYS CB 31.7 . 32.83 1.88 5.4780e-01 10001 1 1 1 1 12 LYS CG 27.0 . 24.91 1.31 1.1062e-01 10001 1 1 1 1 12 LYS CD 30.4 . 28.78 1.39 2.4383e-01 10001 1 1 1 1 12 LYS CE 41.8 . 41.78 0.98 9.8372e-01 10001 1 1 1 1 12 LYS N 117.8 . 121.16 4.11 4.1363e-01 10001 1 1 1 1 12 LYS NZ 31.7 A 71.86 52.41 4.4352e-01 10001 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 1 ILE ILE 0.51 10001 1 1 1 1 1 ILE CYS 0.48 10001 1 1 1 1 3 TRP TRP 0.51 10001 1 1 1 1 3 TRP CYS 0.48 10001 1 1 1 1 4 LYS CYS 0.76 10001 1 1 1 1 4 LYS LYS 0.21 10001 1 1 1 1 4 LYS GLY 0.01 10001 1 1 1 1 4 LYS MET 0.01 10001 1 1 1 1 11 LYS CYS 0.68 10001 1 1 1 1 11 LYS LYS 0.28 10001 1 1 1 1 11 LYS MET 0.01 10001 1 1 1 1 11 LYS GLY 0.01 10001 1 1 1 1 12 LYS CYS 0.61 10001 1 1 1 1 12 LYS LYS 0.34 10001 1 1 1 1 12 LYS MET 0.03 10001 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 10001 _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 10001 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 10001 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 10001 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 10001 _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_