data_AVS_bmrb_pdb_report_6253 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6253 _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 6253 1 1 1 1 39 ILE Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 6253 1 1 1 1 82 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6253 1 1 1 1 102 ASP Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 6253 1 1 1 1 103 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9952 6253 1 1 1 1 148 GLN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6253 1 1 1 1 159 PRO Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "HA > HB2" 1.0000 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 6253 1 1 1 1 39 ILE C 176.115 . 175.82 1.95 8.7975e-01 6253 1 1 1 1 39 ILE CA 60.740 . 61.59 2.78 7.5979e-01 6253 1 1 1 1 39 ILE CB 45.138 M 38.58 2.09 1.7022e-03 6253 1 1 1 1 39 ILE CG1 30.039 . 27.65 2.32 3.0313e-01 6253 1 1 1 1 39 ILE CG2 18.281 . 17.36 1.6 5.6487e-01 6253 1 1 1 1 39 ILE CD1 12.530 . 13.41 1.91 6.4499e-01 6253 1 1 1 1 39 ILE H 9.045 . 8.26 0.71 2.6889e-01 6253 1 1 1 1 39 ILE HA 5.378 . 4.2 0.56 3.5416e-02 6253 1 1 1 1 39 ILE HB 1.214 . 1.8 0.31 5.8715e-02 6253 1 1 1 1 39 ILE HG2 0.277 . 0.8 0.29 7.1318e-02 6253 1 1 1 1 39 ILE HG12 1.421 . 1.3 0.4 7.6227e-01 6253 1 1 1 1 39 ILE HG13 0.744 . 1.24 0.4 2.1498e-01 6253 1 1 1 1 39 ILE HD1 -0.555 S 0.7 0.3 2.8727e-05 6253 1 1 1 1 39 ILE N 119.113 . 121.6 4.72 5.9826e-01 6253 1 1 1 1 82 CYS C 172.106 . 174.78 1.99 1.7904e-01 6253 1 1 1 1 82 CYS CA 56.450 . 57.43 3.41 7.7381e-01 6253 1 1 1 1 82 CYS CB 32.857 . 34.15 6.77 8.4853e-01 6253 1 1 1 1 82 CYS H 9.684 . 8.42 0.66 5.5473e-02 6253 1 1 1 1 82 CYS HA 6.448 M 4.73 0.57 2.5780e-03 6253 1 1 1 1 82 CYS HB2 3.724 . 2.95 0.43 7.1861e-02 6253 1 1 1 1 82 CYS HB3 3.610 . 2.98 0.45 1.6151e-01 6253 1 1 1 1 82 CYS N 112.909 . 119.95 4.79 1.4158e-01 6253 1 1 1 1 102 ASP C 174.188 . 176.41 1.77 2.0935e-01 6253 1 1 1 1 102 ASP CA 55.715 . 54.52 2.1 5.6932e-01 6253 1 1 1 1 102 ASP CB 38.882 . 40.7 1.67 2.7632e-01 6253 1 1 1 1 102 ASP CG 181.972 M 178.41 1.84 5.2884e-02 6253 1 1 1 1 102 ASP H 8.944 . 8.33 0.57 2.8139e-01 6253 1 1 1 1 102 ASP HA 3.118 S 4.61 0.31 1.4875e-06 6253 1 1 1 1 102 ASP HB2 2.633 . 2.74 0.29 7.1215e-01 6253 1 1 1 1 102 ASP HB3 2.384 . 2.7 0.29 2.7587e-01 6253 1 1 1 1 102 ASP N 114.806 . 120.73 4.2 1.5840e-01 6253 1 1 1 1 103 PHE C 175.147 . 175.49 2.13 8.7207e-01 6253 1 1 1 1 103 PHE CA 55.172 . 58.25 2.73 2.5954e-01 6253 1 1 1 1 103 PHE CB 35.338 . 39.95 2.04 2.3773e-02 6253 1 1 1 1 103 PHE CD1 131.190 . 131.38 1.38 8.9049e-01 6253 1 1 1 1 103 PHE H 7.866 . 8.42 0.74 4.5407e-01 6253 1 1 1 1 103 PHE HA 2.627 M 4.62 0.58 5.8992e-04 6253 1 1 1 1 103 PHE HB2 2.964 . 2.99 0.37 9.4398e-01 6253 1 1 1 1 103 PHE HB3 2.067 . 2.97 0.38 1.7486e-02 6253 1 1 1 1 103 PHE HD1 6.601 . 6.91 0.82 7.0630e-01 6253 1 1 1 1 103 PHE N 111.512 . 120.69 4.18 2.8114e-02 6253 1 1 1 1 148 GLN C 175.222 . 176.39 1.96 5.5123e-01 6253 1 1 1 1 148 GLN CA 53.610 . 56.62 2.19 1.6931e-01 6253 1 1 1 1 148 GLN CB 32.325 . 29.1 1.97 1.0162e-01 6253 1 1 1 1 148 GLN CG 34.414 . 33.72 1.1 5.2810e-01 6253 1 1 1 1 148 GLN CD 181.400 M 179.68 1.17 1.4154e-01 6253 1 1 1 1 148 GLN H 7.918 . 8.22 0.62 6.2619e-01 6253 1 1 1 1 148 GLN HA 4.961 . 4.28 0.44 1.2169e-01 6253 1 1 1 1 148 GLN HB2 1.743 . 2.05 0.28 2.7289e-01 6253 1 1 1 1 148 GLN HB3 1.570 . 2.04 0.29 1.0508e-01 6253 1 1 1 1 148 GLN HG2 2.475 . 2.32 0.29 5.9301e-01 6253 1 1 1 1 148 GLN HG3 2.311 . 2.32 0.29 9.7524e-01 6253 1 1 1 1 148 GLN HE21 8.114 . 7.17 0.46 4.0153e-02 6253 1 1 1 1 148 GLN HE22 7.751 . 7.07 0.49 1.6459e-01 6253 1 1 1 1 148 GLN N 119.155 . 119.92 4.01 8.4870e-01 6253 1 1 1 1 148 GLN NE2 112.718 . 111.81 2.2 6.7981e-01 6253 1 1 1 1 159 PRO C 177.797 . 176.7 1.69 5.1627e-01 6253 1 1 1 1 159 PRO CA 63.650 . 63.3 1.64 8.3100e-01 6253 1 1 1 1 159 PRO CB 31.132 . 31.81 1.54 6.5975e-01 6253 1 1 1 1 159 PRO CD 49.700 . 50.28 1.04 5.7705e-01 6253 1 1 1 1 159 PRO HA 1.086 M 4.41 0.36 2.6234e-20 6253 1 1 1 1 159 PRO HB2 1.479 . 2.05 0.39 1.4317e-01 6253 1 1 1 1 159 PRO HB3 1.008 . 2.05 0.39 7.5447e-03 6253 1 1 1 1 159 PRO HD2 4.075 . 3.64 0.36 2.2692e-01 6253 1 1 1 1 159 PRO HD3 3.382 . 3.63 0.4 5.3526e-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 6253 1 1 1 1 39 ILE GLY 0.61 6253 1 1 1 1 39 ILE CYS 0.35 6253 1 1 1 1 39 ILE ILE 0.02 6253 1 1 1 1 82 CYS MET 0.18 6253 1 1 1 1 82 CYS LYS 0.18 6253 1 1 1 1 82 CYS CYS 0.17 6253 1 1 1 1 82 CYS GLN 0.13 6253 1 1 1 1 82 CYS ARG 0.08 6253 1 1 1 1 82 CYS TRP 0.07 6253 1 1 1 1 82 CYS HIS 0.07 6253 1 1 1 1 82 CYS GLU 0.05 6253 1 1 1 1 82 CYS VAL 0.02 6253 1 1 1 1 102 ASP CYS 0.63 6253 1 1 1 1 102 ASP GLU 0.22 6253 1 1 1 1 102 ASP ASP 0.14 6253 1 1 1 1 103 PHE CYS 0.65 6253 1 1 1 1 103 PHE TYR 0.18 6253 1 1 1 1 103 PHE PHE 0.07 6253 1 1 1 1 103 PHE HIS 0.07 6253 1 1 1 1 148 GLN CYS 0.6 6253 1 1 1 1 148 GLN GLU 0.24 6253 1 1 1 1 148 GLN GLN 0.14 6253 1 1 1 1 159 PRO PRO 0.83 6253 1 1 1 1 159 PRO CYS 0.15 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6253 _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 6253 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 6253 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6253 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6253 _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_