data_AVS_bmrb_pdb_report_4222


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        4222 
    _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 

        4222 1 1 1 1  6 ILE Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent  .           .     
        4222 1 1 1 1 38 ILE Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "H > HD1"   0.9996 
        4222 1 1 1 1 38 ILE .         .              .          .         .              .          "HA > HD1"  0.9997 
        4222 1 1 1 1 38 ILE .         .              .          .         .              .          "HB > HD1"  0.9941 
    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 

        4222 1 1 1 1  6 ILE H      8.22 .   8.26 0.71 9.5507e-01 
        4222 1 1 1 1  6 ILE HA     4.73 .   4.2  0.56 3.4393e-01 
        4222 1 1 1 1  6 ILE HB     2.72 .   1.8  0.31 3.0000e-03 
        4222 1 1 1 1  6 ILE HG12   2.00 .   1.3  0.4  8.0118e-02 
        4222 1 1 1 1  6 ILE HG13   2.00 .   1.24 0.4  5.7433e-02 
        4222 1 1 1 1  6 ILE HD1    2.56 M   0.7  0.3  5.6463e-10 
        4222 1 1 1 1  6 ILE N    120.22 . 121.6  4.72 7.7000e-01 
        4222 1 1 1 1 38 ILE H      7.82 .   8.26 0.71 5.3544e-01 
        4222 1 1 1 1 38 ILE HA     4.76 .   4.2  0.56 3.1731e-01 
        4222 1 1 1 1 38 ILE HB     2.00 .   1.8  0.31 5.1882e-01 
        4222 1 1 1 1 38 ILE HG12   0.90 .   1.3  0.4  3.1731e-01 
        4222 1 1 1 1 38 ILE HG13   0.60 .   1.24 0.4  1.0960e-01 
        4222 1 1 1 1 38 ILE HD1    8.80 M   0.7  0.3  0.0000e+00 
        4222 1 1 1 1 38 ILE N    117.74 . 121.6  4.72 4.1347e-01 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      4222 
    _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 

        4222 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 

        4222 1 "validate protein chemical shift assignments"  
    stop_


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

        4222 1 2 $AVS_citation  
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       4222 
    _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_