data_AVS_bmrb_pdb_report_5626 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5626 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 5626 1 1 1 1 19 MET Anomalous Consistent Suspicious Consistent Anomalous Consistent "C > CA" 1.0000 5626 1 1 1 1 57 ARG Anomalous Consistent Suspicious Consistent Anomalous Consistent "C > CA" 1.0000 5626 1 1 1 1 92 ARG Anomalous Consistent Suspicious Consistent Anomalous Consistent "C > CA" 1.0000 5626 1 1 1 1 108 CYS Anomalous Consistent Suspicious Consistent Anomalous Consistent "C > CA" 1.0000 5626 1 1 1 1 127 GLY Anomalous Consistent Suspicious Consistent Anomalous Consistent "C > CA" 1.0000 5626 1 1 1 1 146 LYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5626 1 1 1 1 151 HIS Anomalous Consistent Suspicious Consistent Anomalous Consistent "C > CA" 1.0000 stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 5626 1 1 1 1 19 MET C 2.200 M 176.3 2.13 0.0000e+00 5626 1 1 1 1 19 MET CA 52.329 . 56.16 2.34 1.0159e-01 5626 1 1 1 1 19 MET H 8.443 . 8.26 0.6 7.6037e-01 5626 1 1 1 1 19 MET N 118.615 . 120.1 3.88 7.0192e-01 5626 1 1 1 1 57 ARG C 2.200 M 176.49 2.16 0.0000e+00 5626 1 1 1 1 57 ARG CA 53.622 . 56.95 2.41 1.6731e-01 5626 1 1 1 1 57 ARG H 9.199 . 8.24 0.6 1.0997e-01 5626 1 1 1 1 57 ARG N 121.896 . 120.61 3.9 7.4159e-01 5626 1 1 1 1 92 ARG C 2.200 M 176.49 2.16 0.0000e+00 5626 1 1 1 1 92 ARG CA 54.319 . 56.95 2.41 2.7496e-01 5626 1 1 1 1 92 ARG H 8.779 . 8.24 0.6 3.6901e-01 5626 1 1 1 1 92 ARG N 122.443 . 120.61 3.9 6.3835e-01 5626 1 1 1 1 108 CYS C 2.200 M 174.78 1.99 0.0000e+00 5626 1 1 1 1 108 CYS CA 57.525 . 57.43 3.41 9.7777e-01 5626 1 1 1 1 108 CYS H 7.591 . 8.42 0.66 2.0909e-01 5626 1 1 1 1 108 CYS N 125.861 . 119.95 4.79 2.1719e-01 5626 1 1 1 1 127 GLY C 2.200 M 174.04 1.94 0.0000e+00 5626 1 1 1 1 127 GLY CA 44.949 . 45.33 1.42 7.8846e-01 5626 1 1 1 1 127 GLY H 7.217 . 8.34 0.74 1.2912e-01 5626 1 1 1 1 127 GLY N 102.618 . 109.91 4.29 8.9175e-02 5626 1 1 1 1 146 LYS C 996.253 M 176.46 2.05 0.0000e+00 5626 1 1 1 1 146 LYS CA 55.168 . 56.84 2.25 4.5741e-01 5626 1 1 1 1 146 LYS H 8.356 . 8.22 0.64 8.3172e-01 5626 1 1 1 1 146 LYS N 118.473 . 121.16 4.11 5.1326e-01 5626 1 1 1 1 151 HIS C 2.200 M 175.19 2.14 0.0000e+00 5626 1 1 1 1 151 HIS CA 59.452 . 56.37 2.4 1.9908e-01 5626 1 1 1 1 151 HIS H 8.578 . 8.25 0.74 6.5759e-01 5626 1 1 1 1 151 HIS N 120.529 . 119.44 4.52 8.0961e-01 stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 5626 1 1 1 1 19 MET ALA 0.29 5626 1 1 1 1 19 MET ASN 0.24 5626 1 1 1 1 19 MET ASP 0.12 5626 1 1 1 1 19 MET CYS 0.05 5626 1 1 1 1 19 MET LEU 0.05 5626 1 1 1 1 19 MET MET 0.04 5626 1 1 1 1 19 MET HIS 0.03 5626 1 1 1 1 19 MET ARG 0.02 5626 1 1 1 1 19 MET GLN 0.02 5626 1 1 1 1 19 MET PRO 0.02 5626 1 1 1 1 19 MET LYS 0.01 5626 1 1 1 1 19 MET TRP 0.01 5626 1 1 1 1 19 MET TYR 0.01 5626 1 1 1 1 19 MET PHE 0.01 5626 1 1 1 1 57 ARG ASN 0.2 5626 1 1 1 1 57 ARG ALA 0.18 5626 1 1 1 1 57 ARG ASP 0.14 5626 1 1 1 1 57 ARG LEU 0.08 5626 1 1 1 1 57 ARG MET 0.06 5626 1 1 1 1 57 ARG CYS 0.05 5626 1 1 1 1 57 ARG HIS 0.05 5626 1 1 1 1 57 ARG GLN 0.03 5626 1 1 1 1 57 ARG ARG 0.03 5626 1 1 1 1 57 ARG LYS 0.03 5626 1 1 1 1 57 ARG TRP 0.02 5626 1 1 1 1 57 ARG TYR 0.02 5626 1 1 1 1 57 ARG PHE 0.02 5626 1 1 1 1 57 ARG GLU 0.01 5626 1 1 1 1 92 ARG ASP 0.16 5626 1 1 1 1 92 ARG ASN 0.11 5626 1 1 1 1 92 ARG ALA 0.1 5626 1 1 1 1 92 ARG LEU 0.1 5626 1 1 1 1 92 ARG MET 0.07 5626 1 1 1 1 92 ARG HIS 0.07 5626 1 1 1 1 92 ARG CYS 0.06 5626 1 1 1 1 92 ARG GLN 0.05 5626 1 1 1 1 92 ARG ARG 0.05 5626 1 1 1 1 92 ARG LYS 0.04 5626 1 1 1 1 92 ARG TRP 0.03 5626 1 1 1 1 92 ARG TYR 0.02 5626 1 1 1 1 92 ARG GLU 0.02 5626 1 1 1 1 92 ARG PHE 0.02 5626 1 1 1 1 108 CYS CYS 0.1 5626 1 1 1 1 108 CYS GLU 0.1 5626 1 1 1 1 108 CYS TRP 0.09 5626 1 1 1 1 108 CYS TYR 0.08 5626 1 1 1 1 108 CYS ARG 0.08 5626 1 1 1 1 108 CYS PHE 0.08 5626 1 1 1 1 108 CYS LYS 0.07 5626 1 1 1 1 108 CYS GLN 0.07 5626 1 1 1 1 108 CYS HIS 0.06 5626 1 1 1 1 108 CYS SER 0.06 5626 1 1 1 1 108 CYS MET 0.05 5626 1 1 1 1 108 CYS LEU 0.04 5626 1 1 1 1 108 CYS ASP 0.01 5626 1 1 1 1 108 CYS ILE 0.01 5626 1 1 1 1 108 CYS VAL 0.01 5626 1 1 1 1 127 GLY GLY 0.65 5626 1 1 1 1 127 GLY LEU 0.13 5626 1 1 1 1 127 GLY CYS 0.09 5626 1 1 1 1 127 GLY ARG 0.07 5626 1 1 1 1 127 GLY PHE 0.01 5626 1 1 1 1 146 LYS LEU 0.12 5626 1 1 1 1 146 LYS ASP 0.11 5626 1 1 1 1 146 LYS MET 0.09 5626 1 1 1 1 146 LYS HIS 0.09 5626 1 1 1 1 146 LYS GLN 0.07 5626 1 1 1 1 146 LYS CYS 0.07 5626 1 1 1 1 146 LYS ARG 0.06 5626 1 1 1 1 146 LYS LYS 0.06 5626 1 1 1 1 146 LYS ASN 0.05 5626 1 1 1 1 146 LYS TRP 0.04 5626 1 1 1 1 146 LYS ALA 0.04 5626 1 1 1 1 146 LYS GLU 0.04 5626 1 1 1 1 146 LYS TYR 0.04 5626 1 1 1 1 146 LYS PHE 0.03 5626 1 1 1 1 146 LYS SER 0.01 5626 1 1 1 1 151 HIS SER 0.11 5626 1 1 1 1 151 HIS PHE 0.11 5626 1 1 1 1 151 HIS TYR 0.1 5626 1 1 1 1 151 HIS CYS 0.09 5626 1 1 1 1 151 HIS TRP 0.09 5626 1 1 1 1 151 HIS ILE 0.07 5626 1 1 1 1 151 HIS GLU 0.06 5626 1 1 1 1 151 HIS THR 0.05 5626 1 1 1 1 151 HIS VAL 0.05 5626 1 1 1 1 151 HIS ARG 0.05 5626 1 1 1 1 151 HIS LYS 0.04 5626 1 1 1 1 151 HIS HIS 0.03 5626 1 1 1 1 151 HIS GLN 0.03 5626 1 1 1 1 151 HIS MET 0.02 5626 1 1 1 1 151 HIS LEU 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5626 _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.Entry_ID _Vendor.Software_ID _Vendor.Name _Vendor.Address _Vendor.Electronic_address 5626 1 "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu stop_ loop_ _Task.Entry_ID _Task.Software_ID _Task.Task 5626 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5626 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5626 _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_