data_AVS_bmrb_pdb_report_15315 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15315 _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 15315 1 1 1 1 11 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15315 1 1 1 1 48 CYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15315 1 1 1 1 61 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 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 15315 1 1 1 1 11 MET C 176.689 . 176.3 2.13 8.5509e-01 15315 1 1 1 1 11 MET CA 53.508 . 56.16 2.34 2.5707e-01 15315 1 1 1 1 11 MET CB 29.921 . 32.9 2.23 1.8159e-01 15315 1 1 1 1 11 MET CG 29.517 . 32.07 1.45 7.8291e-02 15315 1 1 1 1 11 MET CE 14.694 . 17.21 3.42 4.6193e-01 15315 1 1 1 1 11 MET H 10.393 M 8.26 0.6 3.7798e-04 15315 1 1 1 1 11 MET HA 4.530 . 4.39 0.46 7.6086e-01 15315 1 1 1 1 11 MET HB2 2.428 . 2.03 0.38 2.9493e-01 15315 1 1 1 1 11 MET HB3 2.428 . 2.01 0.36 2.4560e-01 15315 1 1 1 1 11 MET HG2 2.393 . 2.44 0.36 8.9613e-01 15315 1 1 1 1 11 MET HG3 2.393 . 2.41 0.4 9.6610e-01 15315 1 1 1 1 11 MET HE 1.744 . 1.86 0.47 8.0506e-01 15315 1 1 1 1 11 MET N 124.341 . 120.1 3.88 2.7438e-01 15315 1 1 1 1 48 CYS C 168.485 M 174.78 1.99 1.5598e-03 15315 1 1 1 1 48 CYS CA 50.165 . 57.43 3.41 3.3130e-02 15315 1 1 1 1 48 CYS CB 43.256 . 34.15 6.77 1.7861e-01 15315 1 1 1 1 48 CYS H 7.836 . 8.42 0.66 3.7624e-01 15315 1 1 1 1 48 CYS HA 4.371 . 4.73 0.57 5.2881e-01 15315 1 1 1 1 48 CYS HB2 2.684 . 2.95 0.43 5.3618e-01 15315 1 1 1 1 48 CYS HB3 2.991 . 2.98 0.45 9.8050e-01 15315 1 1 1 1 48 CYS N 126.337 . 119.95 4.79 1.8240e-01 15315 1 1 1 1 61 PHE C 168.027 M 175.49 2.13 4.5875e-04 15315 1 1 1 1 61 PHE CA 54.029 . 58.25 2.73 1.2207e-01 15315 1 1 1 1 61 PHE CB 38.846 . 39.95 2.04 5.8839e-01 15315 1 1 1 1 61 PHE H 8.905 . 8.42 0.74 5.1221e-01 15315 1 1 1 1 61 PHE HA 5.529 . 4.62 0.58 1.1706e-01 15315 1 1 1 1 61 PHE HB2 2.345 . 2.99 0.37 8.1291e-02 15315 1 1 1 1 61 PHE HB3 3.068 . 2.97 0.38 7.9649e-01 15315 1 1 1 1 61 PHE HD1 6.628 . 6.91 0.82 7.3092e-01 15315 1 1 1 1 61 PHE HD2 6.628 . 6.89 0.86 7.6063e-01 15315 1 1 1 1 61 PHE HE1 6.832 . 6.95 0.82 8.8558e-01 15315 1 1 1 1 61 PHE HE2 6.832 . 6.94 0.86 9.0006e-01 15315 1 1 1 1 61 PHE N 112.250 . 120.69 4.18 4.3473e-02 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 15315 1 1 1 1 11 MET CYS 0.65 15315 1 1 1 1 11 MET MET 0.23 15315 1 1 1 1 11 MET ALA 0.11 15315 1 1 1 1 48 CYS GLY 0.48 15315 1 1 1 1 48 CYS CYS 0.13 15315 1 1 1 1 48 CYS LEU 0.13 15315 1 1 1 1 48 CYS ASP 0.12 15315 1 1 1 1 48 CYS ARG 0.06 15315 1 1 1 1 48 CYS ASN 0.02 15315 1 1 1 1 48 CYS LYS 0.01 15315 1 1 1 1 48 CYS PHE 0.01 15315 1 1 1 1 61 PHE ASN 0.34 15315 1 1 1 1 61 PHE ASP 0.19 15315 1 1 1 1 61 PHE CYS 0.17 15315 1 1 1 1 61 PHE TYR 0.11 15315 1 1 1 1 61 PHE PHE 0.09 15315 1 1 1 1 61 PHE LEU 0.04 15315 1 1 1 1 61 PHE GLU 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15315 _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 15315 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 15315 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 15315 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15315 _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_