data_AVS_bmrb_pdb_report_15016 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15016 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 15016 1 1 1 1 23 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15016 1 1 1 1 26 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15016 1 1 1 1 37 ASP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15016 1 1 1 1 11 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HZ > HA" 0.9940 stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 15016 1 1 1 1 23 TRP C 177.669 . 176.1 1.89 4.0645e-01 15016 1 1 1 1 23 TRP CA 56.102 . 57.71 2.65 5.4399e-01 15016 1 1 1 1 23 TRP CB 31.993 . 30.16 2.19 4.0260e-01 15016 1 1 1 1 23 TRP CD1 127.626 . 126.16 1.76 4.0487e-01 15016 1 1 1 1 23 TRP CE3 132.421 M 120.38 1.5 9.9614e-16 15016 1 1 1 1 23 TRP CZ2 115.653 . 114.19 1.09 1.7953e-01 15016 1 1 1 1 23 TRP CZ3 120.962 . 121.57 1.76 7.2975e-01 15016 1 1 1 1 23 TRP CH2 123.859 . 123.75 1.34 9.3517e-01 15016 1 1 1 1 23 TRP H 7.660 . 8.35 0.84 4.1140e-01 15016 1 1 1 1 23 TRP HA 6.156 . 4.74 0.55 1.0037e-02 15016 1 1 1 1 23 TRP HB2 3.151 . 3.22 0.36 8.4800e-01 15016 1 1 1 1 23 TRP HB3 3.270 . 3.18 0.36 8.0259e-01 15016 1 1 1 1 23 TRP HD1 7.096 . 7.16 0.34 8.5069e-01 15016 1 1 1 1 23 TRP HE1 10.437 . 10.13 0.53 5.6242e-01 15016 1 1 1 1 23 TRP HE3 7.021 . 7.17 1.03 8.8498e-01 15016 1 1 1 1 23 TRP HZ2 7.309 . 7.14 0.89 8.4940e-01 15016 1 1 1 1 23 TRP HZ3 6.790 . 6.68 1.02 9.1412e-01 15016 1 1 1 1 23 TRP HH2 7.057 . 6.82 0.94 8.0094e-01 15016 1 1 1 1 23 TRP N 117.398 . 121.87 4.58 3.2886e-01 15016 1 1 1 1 23 TRP NE1 130.167 . 129.48 2.56 7.8842e-01 15016 1 1 1 1 26 ARG C 171.678 . 176.49 2.16 2.5895e-02 15016 1 1 1 1 26 ARG CA 53.060 . 56.95 2.41 1.0650e-01 15016 1 1 1 1 26 ARG CB 35.215 . 30.66 1.77 1.0069e-02 15016 1 1 1 1 26 ARG CG 27.887 . 27.31 1.65 7.2657e-01 15016 1 1 1 1 26 ARG CD 42.899 . 43.1 1.1 8.5501e-01 15016 1 1 1 1 26 ARG H 8.016 . 8.24 0.6 7.0890e-01 15016 1 1 1 1 26 ARG HA 4.254 . 4.27 0.44 9.7099e-01 15016 1 1 1 1 26 ARG HB2 1.241 . 1.79 0.28 4.9912e-02 15016 1 1 1 1 26 ARG HB3 -0.120 M 1.78 0.28 1.1551e-11 15016 1 1 1 1 26 ARG HG2 1.216 . 1.58 0.27 1.7761e-01 15016 1 1 1 1 26 ARG HG3 1.067 . 1.58 0.27 5.7433e-02 15016 1 1 1 1 26 ARG HD2 3.199 . 3.13 0.23 7.6418e-01 15016 1 1 1 1 26 ARG HD3 2.936 . 3.13 0.22 3.7788e-01 15016 1 1 1 1 26 ARG N 126.943 . 120.61 3.9 1.0441e-01 15016 1 1 1 1 37 ASP C 177.602 . 176.41 1.77 5.0066e-01 15016 1 1 1 1 37 ASP CA 51.177 . 54.52 2.1 1.1141e-01 15016 1 1 1 1 37 ASP CB 39.280 . 40.7 1.67 3.9516e-01 15016 1 1 1 1 37 ASP H 8.428 . 8.33 0.57 8.6349e-01 15016 1 1 1 1 37 ASP HA 3.746 . 4.61 0.31 5.3183e-03 15016 1 1 1 1 37 ASP HB2 1.910 . 2.74 0.29 4.2089e-03 15016 1 1 1 1 37 ASP HB3 0.019 M 2.7 0.29 2.3562e-20 15016 1 1 1 1 37 ASP N 124.308 . 120.73 4.2 3.9427e-01 15016 1 1 1 1 11 LYS C 176.197 . 176.46 2.05 8.9792e-01 15016 1 1 1 1 11 LYS CA 56.454 . 56.84 2.25 8.6379e-01 15016 1 1 1 1 11 LYS CB 33.077 . 32.83 1.88 8.9547e-01 15016 1 1 1 1 11 LYS CG 24.869 . 24.91 1.31 9.7503e-01 15016 1 1 1 1 11 LYS CD 29.049 . 28.78 1.39 8.4655e-01 15016 1 1 1 1 11 LYS CE 41.612 . 41.78 0.98 8.6389e-01 15016 1 1 1 1 11 LYS H 8.382 . 8.22 0.64 8.0017e-01 15016 1 1 1 1 11 LYS HA 4.334 . 4.28 0.45 9.0448e-01 15016 1 1 1 1 11 LYS HB2 1.838 . 1.79 0.25 8.4774e-01 15016 1 1 1 1 11 LYS HB3 1.751 . 1.78 0.26 9.1119e-01 15016 1 1 1 1 11 LYS HG2 1.465 . 1.38 0.27 7.5290e-01 15016 1 1 1 1 11 LYS HG3 1.390 . 1.37 0.29 9.4502e-01 15016 1 1 1 1 11 LYS HD2 1.602 . 1.61 0.25 9.7447e-01 15016 1 1 1 1 11 LYS HZ 2.810 M 7.52 0.36 4.1006e-39 15016 1 1 1 1 11 LYS N 121.360 . 121.16 4.11 9.6119e-01 stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 15016 1 1 1 1 23 TRP CYS 0.52 15016 1 1 1 1 23 TRP TRP 0.43 15016 1 1 1 1 23 TRP HIS 0.03 15016 1 1 1 1 26 ARG CYS 0.57 15016 1 1 1 1 26 ARG LYS 0.24 15016 1 1 1 1 26 ARG GLY 0.11 15016 1 1 1 1 26 ARG ARG 0.06 15016 1 1 1 1 37 ASP ASN 0.52 15016 1 1 1 1 37 ASP ASP 0.21 15016 1 1 1 1 37 ASP CYS 0.15 15016 1 1 1 1 37 ASP TYR 0.03 15016 1 1 1 1 37 ASP PHE 0.03 15016 1 1 1 1 37 ASP LEU 0.03 15016 1 1 1 1 11 LYS LYS 0.42 15016 1 1 1 1 11 LYS CYS 0.4 15016 1 1 1 1 11 LYS ARG 0.12 15016 1 1 1 1 11 LYS MET 0.03 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15016 _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.Entry_ID _Vendor.Software_ID _Vendor.Name _Vendor.Address _Vendor.Electronic_address 15016 1 "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu stop_ loop_ _Task.Entry_ID _Task.Software_ID _Task.Task 15016 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 15016 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15016 _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_