data_AVS_bmrb_pdb_report_286


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        286 
    _AVS_report.ID              1 
    _AVS_report.Software_ID     1 
    _AVS_report.Software_label $AVS 

    loop_
        _AVS_analysis.Entry_ID 
        _AVS_analysis.AVS_report_ID 
        _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 

        286 1 1 1 1 18 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 
        286 1 1 1 1 67 TYR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 
        286 1 1 1 1 80 MET Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 
    stop_


    loop_
        _AVS_analysis.Entry_ID 
        _AVS_analysis.AVS_report_ID 
        _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 

        286 1 1 1 1 18 HIS HB2  1.08 S  3.12 0.43 2.0935e-06 
        286 1 1 1 1 18 HIS HB3   .79 S  3.11 0.45 2.5288e-07 
        286 1 1 1 1 18 HIS HD1  9.65 . 10.14 3.5  8.8866e-01 
        286 1 1 1 1 18 HIS HD2   .13 M  7.08 0.5  6.3341e-44 
        286 1 1 1 1 18 HIS HE1   .52 M  8.08 0.57 3.7861e-40 
        286 1 1 1 1 18 HIS HE2  9.65 . 10.43 3.11 8.0197e-01 
        286 1 1 1 1 67 TYR HH   3.11 M  9.25 1.34 4.6035e-06 
        286 1 1 1 1 80 MET HB2  -.2  S  2.03 0.38 4.3996e-09 
        286 1 1 1 1 80 MET HB3  -.2  S  2.01 0.36 8.3101e-10 
        286 1 1 1 1 80 MET HG2 -3.75 M  2.44 0.36 2.9225e-66 
        286 1 1 1 1 80 MET HG3 -3.75 M  2.41 0.4  1.6367e-53 
        286 1 1 1 1 80 MET HE  -3.28 M  1.86 0.47 7.7401e-28 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      286 
    _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.Entry_ID 
        _Vendor.Software_ID 
        _Vendor.Name 
        _Vendor.Address 
        _Vendor.Electronic_address 

        286 1 "Hunter Moseley"  
;
Center for Advanced Biotechnology and Medicine
Rutgers University
679 Hoes Lane, Piscataway NJ 08854-5638
;
 hunter@cabm.rutgers.edu 
    stop_


    loop_
        _Task.Entry_ID 
        _Task.Software_ID 
        _Task.Task 

        286 1 "validate protein chemical shift assignments"  
    stop_


    loop_
        _Software_citation.Entry_ID 
        _Software_citation.Software_ID 
        _Software_citation.Citation_ID 
        _Software_citation.Citation_label 

        286 1 2 $AVS_citation  
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       286 
    _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_