data_AVS_bmrb_pdb_report_36085 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 36085 _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 65 GLN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9996 36085 1 1 1 1 65 GLN . . . . . . "HA > HB3" 0.9992 36085 1 1 1 1 65 GLN . . . . . . "HA > HG2" 1.0000 36085 1 1 1 1 65 GLN . . . . . . "HA > HG3" 0.9995 36085 1 1 1 1 71 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 36085 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 65 GLN C 174.6800 . 176.31 1.95 4.0321e-01 36085 1 1 1 1 65 GLN CA 57.4700 . 56.57 2.14 6.7408e-01 36085 1 1 1 1 65 GLN CB 25.957 . 29.19 1.82 7.5671e-02 36085 1 1 1 1 65 GLN CG 34.75 . 33.76 1.11 3.7245e-01 36085 1 1 1 1 65 GLN HA 0.403 A 4.27 0.44 1.5139e-18 36085 1 1 1 1 65 GLN HB2 1.542 . 2.05 0.25 4.2154e-02 36085 1 1 1 1 65 GLN HB3 1.691 . 2.02 0.28 2.3999e-01 36085 1 1 1 1 65 GLN HG2 1.444 . 2.32 0.27 1.1768e-03 36085 1 1 1 1 65 GLN HG3 1.541 . 2.29 0.29 9.8014e-03 36085 1 1 1 1 65 GLN HE21 7.1774 . 7.24 0.45 8.8936e-01 36085 1 1 1 1 65 GLN HE22 6.6850 . 7.02 0.44 4.4644e-01 36085 1 1 1 1 65 GLN NE2 112.177 . 111.87 1.72 8.5834e-01 36085 1 1 1 1 71 GLU C 176.8500 . 176.87 1.95 9.9182e-01 36085 1 1 1 1 71 GLU CA 60.95 . 57.32 2.09 8.2415e-02 36085 1 1 1 1 71 GLU CB 29.6100 . 30.01 1.72 8.1610e-01 36085 1 1 1 1 71 GLU CG 35.84 . 36.11 1.19 8.2051e-01 36085 1 1 1 1 71 GLU H 6.9830 . 8.33 0.59 2.2427e-02 36085 1 1 1 1 71 GLU HA 2.337 S 4.25 0.41 3.0734e-06 36085 1 1 1 1 71 GLU HB2 -0.095 A 2.02 0.21 7.3897e-24 36085 1 1 1 1 71 GLU HB3 1.353 . 1.99 0.23 5.6131e-03 36085 1 1 1 1 71 GLU HG2 1.356 S 2.27 0.21 1.3467e-05 36085 1 1 1 1 71 GLU HG3 1.652 . 2.25 0.22 6.5642e-03 36085 1 1 1 1 71 GLU N 122.9390 . 120.67 3.48 5.1439e-01 36085 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 65 GLN LYS 0.51 36085 1 1 1 1 65 GLN GLN 0.23 36085 1 1 1 1 65 GLN ARG 0.1 36085 1 1 1 1 65 GLN GLU 0.07 36085 1 1 1 1 65 GLN ILE 0.06 36085 1 1 1 1 71 GLU GLU 0.42 36085 1 1 1 1 71 GLU ILE 0.4 36085 1 1 1 1 71 GLU LYS 0.09 36085 1 1 1 1 71 GLU GLN 0.05 36085 1 1 1 1 71 GLU MET 0.02 36085 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 36085 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 36085 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 36085 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 36085 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 36085 _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_