data_AVS_bmrb_pdb_report_15913 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15913 _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 15913 1 1 1 1 45 ILE Anomalous Consistent Consistent Anomalous Suspicious Suspicious . . 15913 1 1 1 1 50 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15913 1 1 1 1 131 HIS Anomalous Consistent Consistent Anomalous Consistent 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 15913 1 1 1 1 45 ILE C 174.4400 . 175.82 1.95 4.7914e-01 15913 1 1 1 1 45 ILE CA 62.7500 . 61.59 2.78 6.7648e-01 15913 1 1 1 1 45 ILE CB 34.4300 . 38.58 2.09 4.7073e-02 15913 1 1 1 1 45 ILE CG1 27.7400 . 27.65 2.32 9.6906e-01 15913 1 1 1 1 45 ILE CG2 9.8500 S 17.36 1.6 2.6824e-06 15913 1 1 1 1 45 ILE CD1 9.5700 . 13.41 1.91 4.4381e-02 15913 1 1 1 1 45 ILE H 8.8300 . 8.26 0.71 4.2208e-01 15913 1 1 1 1 45 ILE HA 1.9310 S 4.2 0.56 5.0828e-05 15913 1 1 1 1 45 ILE HG12 -0.7500 S 1.3 0.4 2.9754e-07 15913 1 1 1 1 45 ILE HG13 -1.0800 S 1.24 0.4 6.6315e-09 15913 1 1 1 1 45 ILE HD1 -1.9500 M 0.7 0.3 1.0160e-18 15913 1 1 1 1 45 ILE N 105.0300 S 121.6 4.72 4.4711e-04 15913 1 1 1 1 50 PHE C 175.4600 . 175.49 2.13 9.8876e-01 15913 1 1 1 1 50 PHE CA 57.4700 . 58.25 2.73 7.7510e-01 15913 1 1 1 1 50 PHE CB 38.2200 . 39.95 2.04 3.9642e-01 15913 1 1 1 1 50 PHE CD1 131.7200 . 131.38 1.38 8.0539e-01 15913 1 1 1 1 50 PHE H 7.3900 . 8.42 0.74 1.6395e-01 15913 1 1 1 1 50 PHE HA 4.6300 . 4.62 0.58 9.8624e-01 15913 1 1 1 1 50 PHE HB2 2.6820 . 2.99 0.37 4.0517e-01 15913 1 1 1 1 50 PHE HB3 4.0400 M 2.97 0.38 4.8658e-03 15913 1 1 1 1 50 PHE HD1 7.7000 . 6.91 0.82 3.3534e-01 15913 1 1 1 1 50 PHE HD2 7.7000 . 6.89 0.86 3.4626e-01 15913 1 1 1 1 50 PHE N 119.8600 . 120.69 4.18 8.4260e-01 15913 1 1 1 1 131 HIS C 169.7600 . 175.19 2.14 1.1168e-02 15913 1 1 1 1 131 HIS CA 53.5000 . 56.37 2.4 2.3176e-01 15913 1 1 1 1 131 HIS CB 34.8100 . 29.95 2.15 2.3792e-02 15913 1 1 1 1 131 HIS H 7.5300 . 8.25 0.74 3.3057e-01 15913 1 1 1 1 131 HIS HA 3.7400 . 4.62 0.51 8.4439e-02 15913 1 1 1 1 131 HIS HB2 0.8300 S 3.12 0.43 1.0063e-07 15913 1 1 1 1 131 HIS HB3 0.3600 M 3.11 0.45 9.8940e-10 15913 1 1 1 1 131 HIS N 118.3700 . 119.44 4.52 8.1287e-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 15913 1 1 1 1 45 ILE MET 0.96 15913 1 1 1 1 45 ILE ILE 0.03 15913 1 1 1 1 50 PHE TYR 0.53 15913 1 1 1 1 50 PHE PHE 0.46 15913 1 1 1 1 131 HIS MET 0.31 15913 1 1 1 1 131 HIS GLN 0.19 15913 1 1 1 1 131 HIS LYS 0.16 15913 1 1 1 1 131 HIS GLU 0.12 15913 1 1 1 1 131 HIS ASN 0.08 15913 1 1 1 1 131 HIS HIS 0.03 15913 1 1 1 1 131 HIS TYR 0.02 15913 1 1 1 1 131 HIS TRP 0.02 15913 1 1 1 1 131 HIS ARG 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15913 _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 15913 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 15913 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 15913 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15913 _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_