data_AVS_bmrb_pdb_report_5466 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5466 _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 10 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "H > HB2" 0.9986 5466 1 1 1 1 10 HIS . . . . . . "HA > HB2" 0.9926 5466 1 1 1 1 21 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5466 1 1 1 1 22 PRO Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD3 > HG2" 0.9928 5466 1 1 1 1 22 PRO . . . . . . "HD3 > HG3" 0.9953 5466 1 1 1 1 56 MET Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5466 1 1 1 1 65 LYS Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "H > HB2" 1.0000 5466 1 1 1 1 65 LYS . . . . . . "H > HB3" 1.0000 5466 1 1 1 1 65 LYS . . . . . . "H > HD2" 0.9997 5466 1 1 1 1 65 LYS . . . . . . "HA > HB2" 0.9994 5466 1 1 1 1 65 LYS . . . . . . "HA > HB3" 0.9998 5466 1 1 1 1 65 LYS . . . . . . "HA > HG2" 1.0000 5466 1 1 1 1 65 LYS . . . . . . "HA > HD2" 0.9988 5466 1 1 1 2 1 HEM UNSUPPORTED . . . . . . . 5466 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 10 HIS H 11.4 S 8.24 0.68 3.3670e-06 5466 1 1 1 1 10 HIS HA 10.8 A 4.61 0.43 5.5345e-47 5466 1 1 1 1 10 HIS HB2 15.37 A 3.1 0.36 0.0000e+00 5466 1 1 1 1 10 HIS HB3 9.74 A 3.04 0.38 1.4097e-69 5466 1 1 1 1 10 HIS HD1 13.8 . 8.68 2.62 5.0678e-02 5466 1 1 1 1 10 HIS HD2 21.0 A 7 0.43 0.0000e+00 5466 1 1 1 1 10 HIS HE1 -10 A 7.95 0.48 0.0000e+00 5466 1 1 1 1 10 HIS N 120.66 . 119.69 4 8.0839e-01 5466 1 1 1 1 21 GLY H 8.7 . 8.33 0.65 5.6920e-01 5466 1 1 1 1 21 GLY HA2 -1.25 A 3.97 0.37 3.3854e-45 5466 1 1 1 1 21 GLY HA3 0.79 A 3.9 0.37 4.2639e-17 5466 1 1 1 1 21 GLY N 104.13 . 109.67 3.87 1.5228e-01 5466 1 1 1 1 22 PRO HA 5.78 S 4.4 0.33 2.8919e-05 5466 1 1 1 1 22 PRO HG2 0.40 S 1.93 0.31 7.9952e-07 5466 1 1 1 1 22 PRO HG3 -0.051 S 1.9 0.33 3.3773e-09 5466 1 1 1 1 22 PRO HD2 4.37 . 3.65 0.35 3.9673e-02 5466 1 1 1 1 22 PRO HD3 -1.76 A 3.61 0.39 3.9035e-43 5466 1 1 1 1 56 MET H 8.58 . 8.26 0.6 5.9380e-01 5466 1 1 1 1 56 MET HA 4.02 . 4.41 0.48 4.1651e-01 5466 1 1 1 1 56 MET HB2 1.6 . 2.03 0.34 2.0598e-01 5466 1 1 1 1 56 MET HB3 1.32 . 1.99 0.34 4.8771e-02 5466 1 1 1 1 56 MET HE1 -0.89 A 1.89 0.46 1.5083e-09 5466 1 1 1 1 56 MET HE2 -0.89 A 1.89 0.46 1.5083e-09 5466 1 1 1 1 56 MET HE3 -0.89 A 1.89 0.46 1.5083e-09 5466 1 1 1 1 56 MET N 123.4 . 120.09 3.57 3.5384e-01 5466 1 1 1 1 65 LYS H 8.19 . 8.19 0.6 1.0000e+00 5466 1 1 1 1 65 LYS HA 5.06 . 4.27 0.44 7.2581e-02 5466 1 1 1 1 65 LYS HB2 10.94 A 1.78 0.25 0.0000e+00 5466 1 1 1 1 65 LYS HB3 9.43 A 1.74 0.27 0.0000e+00 5466 1 1 1 1 65 LYS HG2 6.7 A 1.37 0.26 0.0000e+00 5466 1 1 1 1 65 LYS HD2 24.5 A 1.61 0.22 0.0000e+00 5466 1 1 1 1 65 LYS N 122.29 . 121.05 3.77 7.4222e-01 5466 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5466 _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 5466 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 5466 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 5466 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5466 _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_