data_AVS_bmrb_pdb_report_302


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        302 
    _AVS_report.ID              1 
    _AVS_report.Software_ID     1 
    _AVS_report.Software_label $AVS 

    loop_
        _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 
        _AVS_analysis.Entry_ID 
        _AVS_analysis.AVS_report_ID 

        1 1 1   1 ALA_SUC UNSUPPORTED .              .          .         .              .               .            .     302 1 
        1 1 1   7 LYS     Anomalous   Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HE2 > HG2"  0.9988 302 1 
        1 1 1   7 LYS     .           .              .          .         .              .              "HE3 > HG2"  0.9993 302 1 
        1 1 1   7 LYS     .           .              .          .         .              .              "HE2 > HG3"  0.9987 302 1 
        1 1 1   7 LYS     .           .              .          .         .              .              "HE3 > HG3"  0.9993 302 1 
        1 1 1 214 NH      UNSUPPORTED .              .          .         .              .               .            .     302 1 
    stop_


    loop_
        _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 
        _AVS_analysis.Entry_ID 
        _AVS_analysis.AVS_report_ID 

        1 1 1 7 LYS H   8.24 . 8.19 0.6  9.3359e-01 302 1 
        1 1 1 7 LYS HA  4    . 4.27 0.44 5.3946e-01 302 1 
        1 1 1 7 LYS HB2 1.83 . 1.78 0.25 8.4148e-01 302 1 
        1 1 1 7 LYS HB3 1.83 . 1.74 0.27 7.3888e-01 302 1 
        1 1 1 7 LYS HG2 3.99 A 1.37 0.26 6.9880e-24 302 1 
        1 1 1 7 LYS HG3 3.99 A 1.35 0.28 4.1571e-21 302 1 
        1 1 1 7 LYS HD2 1.64 . 1.61 0.22 8.9153e-01 302 1 
        1 1 1 7 LYS HD3 1.64 . 1.6  0.22 8.5573e-01 302 1 
        1 1 1 7 LYS HE2 2.93 . 2.92 0.19 9.5803e-01 302 1 
        1 1 1 7 LYS HE3 2.93 . 2.91 0.2  9.2034e-01 302 1 
        1 1 1 7 LYS HZ1 7.66 U  .   0    .          302 1 
        1 1 1 7 LYS HZ2 7.66 U  .   0    .          302 1 
        1 1 1 7 LYS HZ3 7.66 U  .   0    .          302 1 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      302 
    _Software.ID            1 
    _Software.Name         "AutoPeak - validate_assignments" 
    _Software.Version       2011-12-10 
    _Software.Details      
;
Original version modified by BMRB to export results in a BMRB STAR format. Changed status "Misassigned" to "Anomalous"
;


    loop_
        _Vendor.Name 
        _Vendor.Address 
        _Vendor.Electronic_address 
        _Vendor.Entry_ID 
        _Vendor.Software_ID 

        "Hunter Moseley"  
;
Center for Advanced Biotechnology and Medicine
Rutgers University
679 Hoes Lane, Piscataway NJ 08854-5638
;
 hunter@cabm.rutgers.edu 302 1 
    stop_


    loop_
        _Task.Task 
        _Task.Entry_ID 
        _Task.Software_ID 

        "validate protein chemical shift assignments"  302 1 
    stop_


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

        2 $AVS_citation  302 1 
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       302 
    _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_