data_AVS_bmrb_pdb_report_16767 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16767 _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 5 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 16767 1 1 1 1 54 GLU Anomalous Consistent Suspicious Consistent Anomalous Consistent "C > CA" 1.0000 16767 1 1 1 1 54 GLU . . . . . . "C > CB" 1.0000 16767 1 1 1 1 54 GLU . . . . . . "C > CG" 1.0000 16767 1 1 1 1 65 ILE Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CG1 > CG2" 0.9944 16767 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 5 PRO C 178.269 . 176.7 1.69 3.5320e-01 16767 1 1 1 1 5 PRO CA 63.814 . 63.3 1.64 7.5397e-01 16767 1 1 1 1 5 PRO CB 30.671 . 31.81 1.54 4.5954e-01 16767 1 1 1 1 5 PRO CG 27.315 . 27.14 1.18 8.8210e-01 16767 1 1 1 1 5 PRO CD 49.587 . 50.28 1.04 5.0519e-01 16767 1 1 1 1 5 PRO HA 4.401 . 4.41 0.36 9.8006e-01 16767 1 1 1 1 5 PRO HB2 2.354 . 2.05 0.39 4.3569e-01 16767 1 1 1 1 5 PRO HB3 1.964 . 2.05 0.39 8.2547e-01 16767 1 1 1 1 5 PRO HG2 2.041 . 1.93 0.36 7.5783e-01 16767 1 1 1 1 5 PRO HG3 2.158 . 1.92 0.37 5.2007e-01 16767 1 1 1 1 5 PRO HD2 4.741 A 3.64 0.36 2.2257e-03 16767 1 1 1 1 5 PRO HD3 4.797 . 3.63 0.4 3.5285e-03 16767 1 1 1 1 54 GLU C 18.342 A 176.93 2.11 0.0000e+00 16767 1 1 1 1 54 GLU CA 58.366 . 57.42 2.19 6.6577e-01 16767 1 1 1 1 54 GLU CB 28.026 . 30.07 1.84 2.6662e-01 16767 1 1 1 1 54 GLU CG 34.531 . 36.01 1.51 3.2735e-01 16767 1 1 1 1 54 GLU H 7.678 . 8.34 0.61 2.7781e-01 16767 1 1 1 1 54 GLU HA 3.885 . 4.26 0.43 3.8316e-01 16767 1 1 1 1 54 GLU HB2 2.103 . 2.04 0.22 7.7460e-01 16767 1 1 1 1 54 GLU HB3 2.018 . 2.04 0.23 9.2380e-01 16767 1 1 1 1 54 GLU HG2 2.332 . 2.31 0.21 9.1656e-01 16767 1 1 1 1 54 GLU HG3 2.175 . 2.31 0.21 5.2032e-01 16767 1 1 1 1 54 GLU N 118.362 . 120.68 3.68 5.2877e-01 16767 1 1 1 1 65 ILE C 176.379 . 175.82 1.95 7.7437e-01 16767 1 1 1 1 65 ILE CA 59.911 . 61.59 2.78 5.4587e-01 16767 1 1 1 1 65 ILE CB 42.106 . 38.58 2.09 9.1588e-02 16767 1 1 1 1 65 ILE CG1 17.591 S 27.65 2.32 1.4525e-05 16767 1 1 1 1 65 ILE CG2 26.766 A 17.36 1.6 4.1338e-09 16767 1 1 1 1 65 ILE CD1 15.316 . 13.41 1.91 3.1833e-01 16767 1 1 1 1 65 ILE H 7.846 . 8.26 0.71 5.5983e-01 16767 1 1 1 1 65 ILE HA 4.368 . 4.2 0.56 7.6418e-01 16767 1 1 1 1 65 ILE HB 1.675 . 1.8 0.31 6.8678e-01 16767 1 1 1 1 65 ILE HG12 1.468 . 1.3 0.4 6.7449e-01 16767 1 1 1 1 65 ILE HG13 1.057 . 1.24 0.4 6.4731e-01 16767 1 1 1 1 65 ILE HG21 0.849 . 0.8 0.29 8.6582e-01 16767 1 1 1 1 65 ILE HG22 0.849 . 0.8 0.29 8.6582e-01 16767 1 1 1 1 65 ILE HG23 0.849 . 0.8 0.29 8.6582e-01 16767 1 1 1 1 65 ILE HD11 0.384 . 0.7 0.3 2.9219e-01 16767 1 1 1 1 65 ILE HD12 0.384 . 0.7 0.3 2.9219e-01 16767 1 1 1 1 65 ILE HD13 0.384 . 0.7 0.3 2.9219e-01 16767 1 1 1 1 65 ILE N 114.340 . 121.6 4.72 1.2402e-01 16767 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 5 PRO PRO 0.85 16767 1 1 1 1 5 PRO CYS 0.14 16767 1 1 1 1 54 GLU CYS 0.3 16767 1 1 1 1 54 GLU GLN 0.21 16767 1 1 1 1 54 GLU LYS 0.21 16767 1 1 1 1 54 GLU GLU 0.15 16767 1 1 1 1 54 GLU ILE 0.05 16767 1 1 1 1 54 GLU ARG 0.04 16767 1 1 1 1 54 GLU MET 0.01 16767 1 1 1 1 65 ILE CYS 0.94 16767 1 1 1 1 65 ILE GLY 0.05 16767 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16767 _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 16767 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16767 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16767 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16767 _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_