data_AVS_bmrb_pdb_report_17146 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17146 _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 18 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17146 1 1 1 1 28 GLY Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17146 1 1 1 1 79 MET Anomalous Consistent Consistent Anomalous Suspicious Consistent . . 17146 1 1 1 2 1 HEM UNSUPPORTED . . . . . . . 17146 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 18 HIS C 172.7 . 175.25 1.97 1.9552e-01 17146 1 1 1 1 18 HIS CA 52.9 . 56.52 2.31 1.1709e-01 17146 1 1 1 1 18 HIS CB 30.5 . 30.24 2.07 9.0005e-01 17146 1 1 1 1 18 HIS CD2 121.9 . 120.49 3.42 6.8013e-01 17146 1 1 1 1 18 HIS CE1 134.5 . 137.71 2.12 1.2999e-01 17146 1 1 1 1 18 HIS H 6.21 . 8.24 0.68 2.8331e-03 17146 1 1 1 1 18 HIS HA 3.10 S 4.61 0.43 4.4537e-04 17146 1 1 1 1 18 HIS HB2 0.81 S 3.1 0.36 2.0030e-10 17146 1 1 1 1 18 HIS HB3 0.83 S 3.04 0.38 6.0348e-09 17146 1 1 1 1 18 HIS HD1 9.69 . 8.68 2.62 6.9987e-01 17146 1 1 1 1 18 HIS HD2 0.14 A 7 0.43 2.6942e-57 17146 1 1 1 1 18 HIS HE1 0.43 A 7.95 0.48 2.5564e-55 17146 1 1 1 1 18 HIS N 113.7 . 119.69 4 1.3426e-01 17146 1 1 1 1 18 HIS ND1 165.4 . 195.02 18.51 1.0955e-01 17146 1 1 1 1 28 GLY CA 41.4 . 45.35 1.34 3.2008e-03 17146 1 1 1 1 28 GLY H 7.34 . 8.33 0.65 1.2774e-01 17146 1 1 1 1 28 GLY HA2 0.25 A 3.97 0.37 8.8164e-24 17146 1 1 1 1 28 GLY HA3 3.83 . 3.9 0.37 8.4994e-01 17146 1 1 1 1 28 GLY N 101.2 . 109.67 3.87 2.8624e-02 17146 1 1 1 1 79 MET C 172.4 . 176.18 2.09 7.0511e-02 17146 1 1 1 1 79 MET CA 53.3 . 56.11 2.23 2.0764e-01 17146 1 1 1 1 79 MET CB 29.4 . 32.99 2.24 1.0901e-01 17146 1 1 1 1 79 MET CG 27.7 S 32.01 1.24 5.0932e-04 17146 1 1 1 1 79 MET CE 15.6 . 17.07 1.58 3.5217e-01 17146 1 1 1 1 79 MET H 7.49 . 8.26 0.6 1.9938e-01 17146 1 1 1 1 79 MET HA 3.46 . 4.41 0.48 4.7797e-02 17146 1 1 1 1 79 MET HB2 -0.02 S 2.03 0.34 1.6456e-09 17146 1 1 1 1 79 MET HB3 -2.11 A 1.99 0.34 1.7425e-33 17146 1 1 1 1 79 MET HG2 -3.78 A 2.42 0.35 3.2533e-70 17146 1 1 1 1 79 MET HG3 -1.90 A 2.39 0.38 1.4792e-29 17146 1 1 1 1 79 MET HE1 -3.27 A 1.89 0.46 3.3501e-29 17146 1 1 1 1 79 MET HE2 -3.27 A 1.89 0.46 3.3501e-29 17146 1 1 1 1 79 MET HE3 -3.27 A 1.89 0.46 3.3501e-29 17146 1 1 1 1 79 MET N 125.1 . 120.09 3.57 1.6051e-01 17146 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 18 HIS TRP 0.43 17146 1 1 1 1 18 HIS HIS 0.3 17146 1 1 1 1 18 HIS CYS 0.26 17146 1 1 1 1 28 GLY ASP 0.23 17146 1 1 1 1 28 GLY LEU 0.19 17146 1 1 1 1 28 GLY LYS 0.17 17146 1 1 1 1 28 GLY PHE 0.15 17146 1 1 1 1 28 GLY TYR 0.1 17146 1 1 1 1 28 GLY ILE 0.05 17146 1 1 1 1 28 GLY CYS 0.04 17146 1 1 1 1 28 GLY ASN 0.03 17146 1 1 1 1 28 GLY ARG 0.01 17146 1 1 1 1 79 MET CYS 0.61 17146 1 1 1 1 79 MET ALA 0.38 17146 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17146 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 17146 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17146 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17146 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17146 _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_