data_AVS_bmrb_pdb_report_1333 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 1333 _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 16 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 1333 1 1 1 1 24 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 1333 1 1 1 1 61 MET Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 1333 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 16 HIS H 6.75 . 8.24 0.68 2.8439e-02 1333 1 1 1 1 16 HIS HA 3.68 . 4.61 0.43 3.0557e-02 1333 1 1 1 1 16 HIS HB2 .13 A 3.1 0.36 1.5839e-16 1333 1 1 1 1 16 HIS HB3 .82 S 3.04 0.38 5.1545e-09 1333 1 1 1 1 16 HIS HD2 .56 A 7 0.43 1.0420e-50 1333 1 1 1 1 16 HIS HE1 .66 A 7.95 0.48 4.2793e-52 1333 1 1 1 1 24 GLY H 6.67 . 8.33 0.65 1.0654e-02 1333 1 1 1 1 24 GLY HA2 .03 A 3.97 0.37 1.7691e-26 1333 1 1 1 1 24 GLY HA3 3.64 . 3.9 0.37 4.8224e-01 1333 1 1 1 1 61 MET H 8.77 . 8.26 0.6 3.9533e-01 1333 1 1 1 1 61 MET HA 3.62 . 4.41 0.48 9.9798e-02 1333 1 1 1 1 61 MET HB2 2.72 . 2.03 0.34 4.2416e-02 1333 1 1 1 1 61 MET HB3 .89 . 1.99 0.34 1.2152e-03 1333 1 1 1 1 61 MET HG2 3.55 . 2.42 0.35 1.2441e-03 1333 1 1 1 1 61 MET HG3 .54 S 2.39 0.38 1.1249e-06 1333 1 1 1 1 61 MET HE1 -2.96 A 1.89 0.46 5.4447e-26 1333 1 1 1 1 61 MET HE2 -2.96 A 1.89 0.46 5.4447e-26 1333 1 1 1 1 61 MET HE3 -2.96 A 1.89 0.46 5.4447e-26 1333 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 1333 _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 1333 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 1333 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 1333 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 1333 _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_