data_AVS_bmrb_pdb_report_17622 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17622 _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 6 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17622 1 1 1 1 78 GLN Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 17622 1 1 1 1 92 PRO Anomalous Consistent Consistent Indeterminable Anomalous Indeterminable . . 17622 1 1 1 1 173 ILE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17622 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 6 ARG CA 53.653 . 56.95 2.41 1.7130e-01 17622 1 1 1 1 6 ARG CB 35.637 . 30.66 1.77 4.9255e-03 17622 1 1 1 1 6 ARG CG 27.250 . 27.31 1.65 9.7099e-01 17622 1 1 1 1 6 ARG CD 44.024 . 43.1 1.1 4.0091e-01 17622 1 1 1 1 6 ARG H 6.950 . 8.24 0.6 3.1555e-02 17622 1 1 1 1 6 ARG HA 6.008 A 4.27 0.44 7.8151e-05 17622 1 1 1 1 6 ARG HB2 1.590 . 1.79 0.28 4.7505e-01 17622 1 1 1 1 6 ARG HB3 1.590 . 1.78 0.28 4.9741e-01 17622 1 1 1 1 6 ARG HG2 1.665 . 1.58 0.27 7.5290e-01 17622 1 1 1 1 6 ARG HG3 1.420 . 1.58 0.27 5.5345e-01 17622 1 1 1 1 6 ARG HD2 2.746 . 3.13 0.23 9.5005e-02 17622 1 1 1 1 6 ARG HD3 2.746 . 3.13 0.22 8.0906e-02 17622 1 1 1 1 6 ARG N 117.595 . 120.61 3.9 4.3948e-01 17622 1 1 1 1 78 GLN CA 53.404 . 56.62 2.19 1.4197e-01 17622 1 1 1 1 78 GLN CB 31.370 . 29.1 1.97 2.4920e-01 17622 1 1 1 1 78 GLN CG 25.142 A 33.72 1.1 6.2805e-15 17622 1 1 1 1 78 GLN H 7.770 . 8.22 0.62 4.6796e-01 17622 1 1 1 1 78 GLN HA 4.530 . 4.28 0.44 5.6991e-01 17622 1 1 1 1 78 GLN HE21 6.744 . 7.17 0.46 3.5440e-01 17622 1 1 1 1 78 GLN HE22 8.020 . 7.07 0.49 5.2529e-02 17622 1 1 1 1 78 GLN N 119.051 . 119.92 4.01 8.2844e-01 17622 1 1 1 1 78 GLN NE2 111.985 . 111.81 2.2 9.3660e-01 17622 1 1 1 1 92 PRO C 182.836 A 176.7 1.69 2.8258e-04 17622 1 1 1 1 92 PRO CA 63.023 . 63.3 1.64 8.6587e-01 17622 1 1 1 1 92 PRO CB 31.888 . 31.81 1.54 9.5961e-01 17622 1 1 1 1 92 PRO CG 27.228 . 27.14 1.18 9.4055e-01 17622 1 1 1 1 173 ILE CA 71.856 A 61.59 2.78 2.2179e-04 17622 1 1 1 1 173 ILE CB 38.432 . 38.58 2.09 9.4355e-01 17622 1 1 1 1 173 ILE CG1 29.735 . 27.65 2.32 3.6881e-01 17622 1 1 1 1 173 ILE CG2 16.688 . 17.36 1.6 6.7449e-01 17622 1 1 1 1 173 ILE CD1 14.129 . 13.41 1.91 7.0659e-01 17622 1 1 1 1 173 ILE H 7.660 . 8.26 0.71 3.9807e-01 17622 1 1 1 1 173 ILE HA 3.167 . 4.2 0.56 6.5090e-02 17622 1 1 1 1 173 ILE HB 1.615 . 1.8 0.31 5.5066e-01 17622 1 1 1 1 173 ILE HG12 1.767 . 1.3 0.4 2.4301e-01 17622 1 1 1 1 173 ILE HG13 0.548 . 1.24 0.4 8.3630e-02 17622 1 1 1 1 173 ILE HG21 0.845 . 0.8 0.29 8.7669e-01 17622 1 1 1 1 173 ILE HG22 0.845 . 0.8 0.29 8.7669e-01 17622 1 1 1 1 173 ILE HG23 0.845 . 0.8 0.29 8.7669e-01 17622 1 1 1 1 173 ILE HD11 0.837 . 0.7 0.3 6.4791e-01 17622 1 1 1 1 173 ILE HD12 0.837 . 0.7 0.3 6.4791e-01 17622 1 1 1 1 173 ILE HD13 0.837 . 0.7 0.3 6.4791e-01 17622 1 1 1 1 173 ILE N 116.405 . 121.6 4.72 2.7106e-01 17622 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 6 ARG CYS 0.55 17622 1 1 1 1 6 ARG GLY 0.37 17622 1 1 1 1 6 ARG ARG 0.03 17622 1 1 1 1 6 ARG LYS 0.03 17622 1 1 1 1 78 GLN CYS 0.38 17622 1 1 1 1 78 GLN LYS 0.33 17622 1 1 1 1 78 GLN ARG 0.21 17622 1 1 1 1 78 GLN MET 0.06 17622 1 1 1 1 92 PRO PRO 0.72 17622 1 1 1 1 92 PRO CYS 0.17 17622 1 1 1 1 92 PRO ARG 0.05 17622 1 1 1 1 92 PRO LYS 0.02 17622 1 1 1 1 92 PRO ILE 0.01 17622 1 1 1 1 173 ILE ILE 0.99 17622 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17622 _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 17622 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17622 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17622 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17622 _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_