data_AVS_bmrb_pdb_report_11290 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11290 _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 46 MET Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11290 1 1 1 1 47 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11290 1 1 1 1 80 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE3 > HB2" 0.9970 11290 1 1 1 1 80 LYS . . . . . . "HE3 > HB3" 0.9974 11290 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 46 MET C 174.873 . 176.3 2.13 5.0289e-01 11290 1 1 1 1 46 MET CA 53.464 . 56.16 2.34 2.4926e-01 11290 1 1 1 1 46 MET CB 41.471 A 32.9 2.23 1.2129e-04 11290 1 1 1 1 46 MET CG 32.419 . 32.07 1.45 8.0980e-01 11290 1 1 1 1 46 MET CE 18.734 . 17.21 3.42 6.5588e-01 11290 1 1 1 1 46 MET H 8.966 . 8.26 0.6 2.3933e-01 11290 1 1 1 1 46 MET HA 5.723 . 4.39 0.46 3.7576e-03 11290 1 1 1 1 46 MET HB2 2.029 . 2.03 0.38 9.9790e-01 11290 1 1 1 1 46 MET HB3 1.703 . 2.01 0.36 3.9378e-01 11290 1 1 1 1 46 MET HG2 1.782 . 2.44 0.36 6.7583e-02 11290 1 1 1 1 46 MET HG3 1.628 . 2.41 0.4 5.0583e-02 11290 1 1 1 1 46 MET HE1 1.971 . 1.86 0.47 8.1330e-01 11290 1 1 1 1 46 MET HE2 1.971 . 1.86 0.47 8.1330e-01 11290 1 1 1 1 46 MET HE3 1.971 . 1.86 0.47 8.1330e-01 11290 1 1 1 1 46 MET N 121.022 . 120.1 3.88 8.1217e-01 11290 1 1 1 1 47 GLU C 174.329 . 176.93 2.11 2.1769e-01 11290 1 1 1 1 47 GLU CA 54.936 . 57.42 2.19 2.5669e-01 11290 1 1 1 1 47 GLU CB 31.965 . 30.07 1.84 3.0306e-01 11290 1 1 1 1 47 GLU CG 36.620 . 36.01 1.51 6.8623e-01 11290 1 1 1 1 47 GLU H 8.803 . 8.34 0.61 4.4784e-01 11290 1 1 1 1 47 GLU HA 4.226 . 4.26 0.43 9.3698e-01 11290 1 1 1 1 47 GLU HB2 0.944 S 2.04 0.22 6.2990e-07 11290 1 1 1 1 47 GLU HB3 -0.143 A 2.04 0.23 2.2816e-21 11290 1 1 1 1 47 GLU HG2 1.482 S 2.31 0.21 8.0517e-05 11290 1 1 1 1 47 GLU HG3 1.482 S 2.31 0.21 8.0517e-05 11290 1 1 1 1 47 GLU N 130.445 . 120.68 3.68 7.9654e-03 11290 1 1 1 1 80 LYS C 172.938 . 176.46 2.05 8.5788e-02 11290 1 1 1 1 80 LYS CA 55.400 . 56.84 2.25 5.2217e-01 11290 1 1 1 1 80 LYS CB 36.123 . 32.83 1.88 7.9843e-02 11290 1 1 1 1 80 LYS CG 23.357 . 24.91 1.31 2.3582e-01 11290 1 1 1 1 80 LYS CD 29.547 . 28.78 1.39 5.8109e-01 11290 1 1 1 1 80 LYS CE 40.792 . 41.78 0.98 3.1338e-01 11290 1 1 1 1 80 LYS H 8.602 . 8.22 0.64 5.5059e-01 11290 1 1 1 1 80 LYS HA 4.332 . 4.28 0.45 9.0801e-01 11290 1 1 1 1 80 LYS HB2 1.620 . 1.79 0.25 4.9650e-01 11290 1 1 1 1 80 LYS HB3 1.620 . 1.78 0.26 5.3830e-01 11290 1 1 1 1 80 LYS HG2 0.876 . 1.38 0.27 6.1948e-02 11290 1 1 1 1 80 LYS HG3 0.876 . 1.37 0.29 8.8484e-02 11290 1 1 1 1 80 LYS HD2 1.152 . 1.61 0.25 6.6952e-02 11290 1 1 1 1 80 LYS HD3 0.788 . 1.61 0.25 1.0090e-03 11290 1 1 1 1 80 LYS HE2 1.805 S 2.93 0.2 1.8551e-08 11290 1 1 1 1 80 LYS HE3 1.297 A 2.93 0.2 3.2144e-16 11290 1 1 1 1 80 LYS N 113.531 . 121.16 4.11 6.3425e-02 11290 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 46 MET ALA 0.66 11290 1 1 1 1 46 MET CYS 0.33 11290 1 1 1 1 47 GLU CYS 0.44 11290 1 1 1 1 47 GLU GLU 0.28 11290 1 1 1 1 47 GLU MET 0.23 11290 1 1 1 1 47 GLU GLN 0.01 11290 1 1 1 1 47 GLU LYS 0.01 11290 1 1 1 1 47 GLU ILE 0.01 11290 1 1 1 1 80 LYS CYS 0.65 11290 1 1 1 1 80 LYS LYS 0.23 11290 1 1 1 1 80 LYS MET 0.06 11290 1 1 1 1 80 LYS ALA 0.02 11290 1 1 1 1 80 LYS ARG 0.02 11290 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11290 _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 11290 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11290 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11290 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11290 _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_