data_AVS_bmrb_pdb_report_17418 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17418 _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 36 MET Anomalous Consistent Consistent Consistent Consistent Anomalous . . 17418 1 1 1 1 69 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE2 > HB2" 0.9970 17418 1 1 1 1 172 TYR Anomalous Consistent Consistent Consistent Anomalous Indeterminable . . 17418 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 36 MET CA 56.999 . 56.16 2.34 7.1993e-01 17418 1 1 1 1 36 MET CB 29.384 . 32.9 2.23 1.1487e-01 17418 1 1 1 1 36 MET CG 32.542 . 32.07 1.45 7.4479e-01 17418 1 1 1 1 36 MET H 7.718 . 8.26 0.6 3.6635e-01 17418 1 1 1 1 36 MET HA 3.511 . 4.39 0.46 5.6021e-02 17418 1 1 1 1 36 MET HB2 2.253 . 2.03 0.38 5.5731e-01 17418 1 1 1 1 36 MET HB3 2.382 . 2.01 0.36 3.0145e-01 17418 1 1 1 1 36 MET HG2 2.392 . 2.44 0.36 8.9393e-01 17418 1 1 1 1 36 MET HG3 2.463 . 2.41 0.4 8.9459e-01 17418 1 1 1 1 36 MET N 106.082 A 120.1 3.88 3.0281e-04 17418 1 1 1 1 69 LYS CA 54.374 . 56.84 2.25 2.7308e-01 17418 1 1 1 1 69 LYS CB 33.963 . 32.83 1.88 5.4674e-01 17418 1 1 1 1 69 LYS CG 24.220 . 24.91 1.31 5.9839e-01 17418 1 1 1 1 69 LYS CD 28.977 . 28.78 1.39 8.8730e-01 17418 1 1 1 1 69 LYS CE 40.310 . 41.78 0.98 1.3361e-01 17418 1 1 1 1 69 LYS H 9.166 . 8.22 0.64 1.3937e-01 17418 1 1 1 1 69 LYS HA 4.511 . 4.28 0.45 6.0772e-01 17418 1 1 1 1 69 LYS HB2 1.242 . 1.79 0.25 2.8380e-02 17418 1 1 1 1 69 LYS HB3 0.348 S 1.78 0.26 3.6357e-08 17418 1 1 1 1 69 LYS HG2 0.384 S 1.38 0.27 2.2524e-04 17418 1 1 1 1 69 LYS HG3 0.139 S 1.37 0.29 2.1876e-05 17418 1 1 1 1 69 LYS HD2 0.470 S 1.61 0.25 5.1154e-06 17418 1 1 1 1 69 LYS HD3 0.470 S 1.61 0.25 5.1154e-06 17418 1 1 1 1 69 LYS HE2 1.109 A 2.93 0.2 8.6266e-20 17418 1 1 1 1 69 LYS HE3 1.544 S 2.93 0.2 4.2084e-12 17418 1 1 1 1 69 LYS N 126.446 . 121.16 4.11 1.9840e-01 17418 1 1 1 1 172 TYR CA 67.478 A 58.02 2.64 3.4022e-04 17418 1 1 1 1 172 TYR CB 41.826 . 39.16 2.23 2.3189e-01 17418 1 1 1 1 172 TYR HA 4.042 . 4.63 0.56 2.9372e-01 17418 1 1 1 1 172 TYR HB2 3.284 . 2.91 0.37 3.1211e-01 17418 1 1 1 1 172 TYR HB3 2.804 . 2.91 0.37 7.7451e-01 17418 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 36 MET LYS 0.26 17418 1 1 1 1 36 MET CYS 0.25 17418 1 1 1 1 36 MET GLN 0.2 17418 1 1 1 1 36 MET ARG 0.11 17418 1 1 1 1 36 MET MET 0.11 17418 1 1 1 1 36 MET GLU 0.03 17418 1 1 1 1 69 LYS CYS 0.52 17418 1 1 1 1 69 LYS LYS 0.41 17418 1 1 1 1 69 LYS MET 0.03 17418 1 1 1 1 69 LYS ARG 0.01 17418 1 1 1 1 69 LYS ALA 0.01 17418 1 1 1 1 172 TYR ILE 0.57 17418 1 1 1 1 172 TYR GLY 0.24 17418 1 1 1 1 172 TYR CYS 0.12 17418 1 1 1 1 172 TYR PHE 0.03 17418 1 1 1 1 172 TYR TYR 0.01 17418 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17418 _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 17418 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17418 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17418 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17418 _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_