data_AVS_bmrb_pdb_report_5308


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        5308 
    _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 

        5308 1 1 1 1 53 ILE Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CG1 > CG2"  0.9944 
    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 

        5308 1 1 1 1 53 ILE C    174.06  . 175.82 1.95 3.6676e-01 
        5308 1 1 1 1 53 ILE CA    60.26  .  61.59 2.78 6.3235e-01 
        5308 1 1 1 1 53 ILE CB    38.97  .  38.58 2.09 8.5197e-01 
        5308 1 1 1 1 53 ILE CG1   17.70  S  27.65 2.32 1.7965e-05 
        5308 1 1 1 1 53 ILE CG2   28.01  M  17.36 1.6  2.8090e-11 
        5308 1 1 1 1 53 ILE CD1   12.93  .  13.41 1.91 8.0158e-01 
        5308 1 1 1 1 53 ILE H      8.66  .   8.26 0.71 5.7318e-01 
        5308 1 1 1 1 53 ILE HA     4.334 .   4.2  0.56 8.1088e-01 
        5308 1 1 1 1 53 ILE HB     1.872 .   1.8  0.31 8.1634e-01 
        5308 1 1 1 1 53 ILE HG2    1.251 .   0.8  0.29 1.1990e-01 
        5308 1 1 1 1 53 ILE HG12   1.444 .   1.3  0.4  7.1885e-01 
        5308 1 1 1 1 53 ILE HG13   1.615 .   1.24 0.4  3.4850e-01 
        5308 1 1 1 1 53 ILE HD1    0.845 .   0.7  0.3  6.2886e-01 
        5308 1 1 1 1 53 ILE N    128.03  . 121.6  4.72 1.7311e-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 

        5308 1 1 1 1 53 ILE CYS 0.99 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      5308 
    _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 

        5308 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 

        5308 1 "validate protein chemical shift assignments"  
    stop_


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

        5308 1 2 $AVS_citation  
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       5308 
    _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_