data_AVS_bmrb_pdb_report_4035


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        4035 
    _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 

        4035 1 1 1 1 50 ILE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HB > HG2"  0.9950 
        4035 1 1 1 1 50 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 

        4035 1 1 1 1 50 ILE CA    58.52 .  61.59 2.78 2.6946e-01 
        4035 1 1 1 1 50 ILE CB    38.97 .  38.58 2.09 8.5197e-01 
        4035 1 1 1 1 50 ILE CG1   25.20 .  27.65 2.32 2.9095e-01 
        4035 1 1 1 1 50 ILE CG2   15.84 .  17.36 1.6  3.4211e-01 
        4035 1 1 1 1 50 ILE CD1   10.88 .  13.41 1.91 1.8530e-01 
        4035 1 1 1 1 50 ILE H      8.46 .   8.26 0.71 7.7818e-01 
        4035 1 1 1 1 50 ILE HA     4.73 .   4.2  0.56 3.4393e-01 
        4035 1 1 1 1 50 ILE HB    -1.12 M   1.8  0.31 4.5387e-21 
        4035 1 1 1 1 50 ILE HG2   -0.06 .   0.8  0.29 3.0217e-03 
        4035 1 1 1 1 50 ILE HG12   0.69 .   1.3  0.4  1.2726e-01 
        4035 1 1 1 1 50 ILE HG13   0.02 .   1.24 0.4  2.2884e-03 
        4035 1 1 1 1 50 ILE HD1   -0.62 S   0.7  0.3  1.0825e-05 
        4035 1 1 1 1 50 ILE N    119.09 . 121.6  4.72 5.9488e-01 
    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.PRTL_comp_type 
        _AVS_analysis.PRTL_probability_score 

        4035 1 1 1 1 50 ILE CYS 0.63 
        4035 1 1 1 1 50 ILE ILE 0.35 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      4035 
    _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 

        4035 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 

        4035 1 "validate protein chemical shift assignments"  
    stop_


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

        4035 1 2 $AVS_citation  
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       4035 
    _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_