data_AVS_bmrb_pdb_report_17421 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17421 _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 96 GLN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17421 1 1 1 1 106 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17421 1 1 1 1 121 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17421 1 1 1 1 123 LEU Anomalous Consistent Consistent Suspicious Consistent Anomalous . . 17421 1 1 1 2 1 APR UNSUPPORTED . . . . . . . 17421 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 96 GLN C 178.171 . 176.39 1.96 3.6352e-01 17421 1 1 1 1 96 GLN CA 61.427 A 56.62 2.19 2.8165e-02 17421 1 1 1 1 96 GLN CB 27.744 . 29.1 1.97 4.9125e-01 17421 1 1 1 1 96 GLN CG 33.455 . 33.72 1.1 8.0963e-01 17421 1 1 1 1 96 GLN H 8.811 . 8.22 0.62 3.4048e-01 17421 1 1 1 1 96 GLN HA 3.746 . 4.28 0.44 2.2489e-01 17421 1 1 1 1 96 GLN HB2 2.158 . 2.05 0.28 6.9971e-01 17421 1 1 1 1 96 GLN HB3 2.496 . 2.04 0.29 1.1585e-01 17421 1 1 1 1 96 GLN HG2 2.097 . 2.32 0.29 4.4191e-01 17421 1 1 1 1 96 GLN HG3 2.348 . 2.32 0.29 9.2308e-01 17421 1 1 1 1 96 GLN HE21 6.686 . 7.17 0.46 2.9272e-01 17421 1 1 1 1 96 GLN HE22 7.448 . 7.07 0.49 4.4045e-01 17421 1 1 1 1 96 GLN N 120.377 . 119.92 4.01 9.0927e-01 17421 1 1 1 1 96 GLN NE2 110.961 . 111.81 2.2 6.9956e-01 17421 1 1 1 1 106 CYS C 178.345 . 174.78 1.99 7.3220e-02 17421 1 1 1 1 106 CYS CA 64.148 . 57.43 3.41 4.8828e-02 17421 1 1 1 1 106 CYS CB 28.223 . 34.15 6.77 3.8131e-01 17421 1 1 1 1 106 CYS H 9.269 . 8.42 0.66 1.9832e-01 17421 1 1 1 1 106 CYS HA 4.123 . 4.73 0.57 2.8692e-01 17421 1 1 1 1 106 CYS HB2 2.963 . 2.95 0.43 9.7588e-01 17421 1 1 1 1 106 CYS HB3 3.479 . 2.98 0.45 2.6748e-01 17421 1 1 1 1 106 CYS HG 2.236 A 1.66 0.48 2.3014e-01 17421 1 1 1 1 106 CYS N 119.503 . 119.95 4.79 9.2565e-01 17421 1 1 1 1 121 CYS C 175.844 . 174.78 1.99 5.9288e-01 17421 1 1 1 1 121 CYS CA 60.318 . 57.43 3.41 3.9704e-01 17421 1 1 1 1 121 CYS CB 28.919 . 34.15 6.77 4.3972e-01 17421 1 1 1 1 121 CYS H 7.479 . 8.42 0.66 1.5394e-01 17421 1 1 1 1 121 CYS HA 4.838 . 4.73 0.57 8.4972e-01 17421 1 1 1 1 121 CYS HB2 2.872 . 2.95 0.43 8.5606e-01 17421 1 1 1 1 121 CYS HB3 3.219 . 2.98 0.45 5.9534e-01 17421 1 1 1 1 121 CYS HG 3.416 A 1.66 0.48 2.5386e-04 17421 1 1 1 1 121 CYS N 113.497 . 119.95 4.79 1.7792e-01 17421 1 1 1 1 123 LEU C 179.368 . 176.97 2.09 2.5123e-01 17421 1 1 1 1 123 LEU CA 58.063 . 55.65 2.21 2.7490e-01 17421 1 1 1 1 123 LEU CB 41.241 . 42.37 1.86 5.4386e-01 17421 1 1 1 1 123 LEU CG 27.850 . 26.77 1.25 3.8759e-01 17421 1 1 1 1 123 LEU CD1 26.231 . 24.73 1.71 3.8006e-01 17421 1 1 1 1 123 LEU CD2 22.769 . 24.1 1.78 4.5461e-01 17421 1 1 1 1 123 LEU H 10.702 S 8.22 0.65 1.3429e-04 17421 1 1 1 1 123 LEU HA 4.099 . 4.32 0.47 6.3820e-01 17421 1 1 1 1 123 LEU HB2 2.262 . 1.63 0.34 6.3052e-02 17421 1 1 1 1 123 LEU HB3 1.424 . 1.57 0.36 6.8507e-01 17421 1 1 1 1 123 LEU HG 2.087 . 1.54 0.33 9.7403e-02 17421 1 1 1 1 123 LEU HD11 1.127 . 0.77 0.27 1.8609e-01 17421 1 1 1 1 123 LEU HD12 1.127 . 0.77 0.27 1.8609e-01 17421 1 1 1 1 123 LEU HD13 1.127 . 0.77 0.27 1.8609e-01 17421 1 1 1 1 123 LEU HD21 0.995 . 0.76 0.28 4.0131e-01 17421 1 1 1 1 123 LEU HD22 0.995 . 0.76 0.28 4.0131e-01 17421 1 1 1 1 123 LEU HD23 0.995 . 0.76 0.28 4.0131e-01 17421 1 1 1 1 123 LEU N 136.737 A 121.98 4.07 2.8807e-04 17421 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 96 GLN CYS 0.32 17421 1 1 1 1 96 GLN PRO 0.28 17421 1 1 1 1 96 GLN LYS 0.11 17421 1 1 1 1 96 GLN GLN 0.09 17421 1 1 1 1 96 GLN ARG 0.07 17421 1 1 1 1 96 GLN ILE 0.07 17421 1 1 1 1 96 GLN GLU 0.03 17421 1 1 1 1 106 CYS ILE 0.44 17421 1 1 1 1 106 CYS PRO 0.4 17421 1 1 1 1 106 CYS CYS 0.06 17421 1 1 1 1 106 CYS VAL 0.04 17421 1 1 1 1 106 CYS TRP 0.02 17421 1 1 1 1 121 CYS ILE 0.22 17421 1 1 1 1 121 CYS TRP 0.15 17421 1 1 1 1 121 CYS CYS 0.15 17421 1 1 1 1 121 CYS GLU 0.1 17421 1 1 1 1 121 CYS LYS 0.08 17421 1 1 1 1 121 CYS GLN 0.07 17421 1 1 1 1 121 CYS ARG 0.06 17421 1 1 1 1 121 CYS HIS 0.06 17421 1 1 1 1 121 CYS VAL 0.03 17421 1 1 1 1 121 CYS PRO 0.01 17421 1 1 1 1 121 CYS MET 0.01 17421 1 1 1 1 123 LEU CYS 0.43 17421 1 1 1 1 123 LEU LEU 0.41 17421 1 1 1 1 123 LEU ARG 0.13 17421 1 1 1 1 123 LEU LYS 0.01 17421 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17421 _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 17421 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17421 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17421 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17421 _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_