data_AVS_bmrb_pdb_report_11115 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11115 _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 20 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11115 1 1 1 1 47 CYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11115 1 1 1 2 4 M3L UNSUPPORTED . . . . . . . 11115 1 1 1 3 1 ZN UNSUPPORTED . . . . . . . 11115 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 20 GLN C 175.521 . 176.39 1.96 6.5750e-01 11115 1 1 1 1 20 GLN CA 53.539 . 56.62 2.19 1.5947e-01 11115 1 1 1 1 20 GLN CB 28.705 . 29.1 1.97 8.4108e-01 11115 1 1 1 1 20 GLN CG 32.792 . 33.72 1.1 3.9887e-01 11115 1 1 1 1 20 GLN H 7.857 . 8.22 0.62 5.5822e-01 11115 1 1 1 1 20 GLN HA 4.190 . 4.28 0.44 8.3793e-01 11115 1 1 1 1 20 GLN HB2 1.119 S 2.05 0.28 8.8419e-04 11115 1 1 1 1 20 GLN HB3 -0.883 A 2.04 0.29 6.8203e-24 11115 1 1 1 1 20 GLN HG2 1.619 . 2.32 0.29 1.5639e-02 11115 1 1 1 1 20 GLN HG3 0.616 S 2.32 0.29 4.2065e-09 11115 1 1 1 1 20 GLN HE21 7.185 . 7.17 0.46 9.7399e-01 11115 1 1 1 1 20 GLN HE22 6.563 . 7.07 0.49 3.0081e-01 11115 1 1 1 1 20 GLN N 127.517 . 119.92 4.01 5.8157e-02 11115 1 1 1 1 20 GLN NE2 110.869 . 111.81 2.2 6.6885e-01 11115 1 1 1 1 47 CYS C 176.225 . 174.78 1.99 4.6776e-01 11115 1 1 1 1 47 CYS CA 66.403 A 57.43 3.41 8.5039e-03 11115 1 1 1 1 47 CYS CB 30.397 . 34.15 6.77 5.7933e-01 11115 1 1 1 1 47 CYS H 8.573 . 8.42 0.66 8.1668e-01 11115 1 1 1 1 47 CYS HA 3.386 . 4.73 0.57 1.8379e-02 11115 1 1 1 1 47 CYS HB2 2.986 . 2.95 0.43 9.3328e-01 11115 1 1 1 1 47 CYS HB3 2.670 . 2.98 0.45 4.9089e-01 11115 1 1 1 1 47 CYS N 119.597 . 119.95 4.79 9.4125e-01 11115 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 20 GLN LYS 0.27 11115 1 1 1 1 20 GLN CYS 0.26 11115 1 1 1 1 20 GLN GLN 0.22 11115 1 1 1 1 20 GLN ARG 0.12 11115 1 1 1 1 20 GLN MET 0.08 11115 1 1 1 1 20 GLN GLU 0.02 11115 1 1 1 1 47 CYS VAL 0.46 11115 1 1 1 1 47 CYS ILE 0.23 11115 1 1 1 1 47 CYS PRO 0.23 11115 1 1 1 1 47 CYS CYS 0.05 11115 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11115 _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 11115 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11115 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11115 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11115 _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_