data_AVS_bmrb_pdb_report_5274


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        5274 
    _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 

        5274 1 1 1 1 10 LYS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HE2 > HB2"  0.9970 
        5274 1 1 1 1 10 LYS .         .              .          .         .              .              "HE2 > HB3"  0.9957 
        5274 1 1 1 1 10 LYS .         .              .          .         .              .              "HE2 > HD3"  0.9989 
    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 

        5274 1 1 1 1 10 LYS H    8.40 . 8.22 0.64 7.7852e-01 
        5274 1 1 1 1 10 LYS HA   4.53 . 4.28 0.45 5.7851e-01 
        5274 1 1 1 1 10 LYS HB2  1.37 . 1.79 0.25 9.2957e-02 
        5274 1 1 1 1 10 LYS HB3  1.37 . 1.78 0.26 1.1481e-01 
        5274 1 1 1 1 10 LYS HG2 -0.15 S 1.38 0.27 1.4560e-08 
        5274 1 1 1 1 10 LYS HG3  0.16 S 1.37 0.29 3.0139e-05 
        5274 1 1 1 1 10 LYS HD2  0.58 S 1.61 0.25 3.7887e-05 
        5274 1 1 1 1 10 LYS HD3  0.88 . 1.61 0.25 3.5003e-03 
        5274 1 1 1 1 10 LYS HE2  0.67 M 2.93 0.2  1.3122e-29 
        5274 1 1 1 1 10 LYS HE3  1.89 S 2.93 0.2  1.9929e-07 
        5274 1 1 1 1 10 LYS HZ   6.94 . 7.52 0.36 1.0716e-01 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      5274 
    _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 

        5274 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 

        5274 1 "validate protein chemical shift assignments"  
    stop_


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

        5274 1 2 $AVS_citation  
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       5274 
    _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_