data_AVS_bmrb_pdb_report_17969


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        17969 
    _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 ACE UNSUPPORTED .              .          .         .              .               .            .     17969 1 
        1 1 1  29 LYS Anomalous   Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HE3 > HB2"  0.9970 17969 1 
        1 1 1  29 LYS .           .              .          .         .              .              "HE3 > HB3"  0.9974 17969 1 
        1 1 1  29 LYS .           .              .          .         .              .              "HE3 > HD2"  0.9989 17969 1 
        1 1 1 232 NH  UNSUPPORTED .              .          .         .              .               .            .     17969 1 
        1 1 2   1 ZN  UNSUPPORTED .              .          .         .              .               .            .     17969 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 29 LYS H    7.308 . 8.19 0.6  1.4156e-01 17969 1 
        1 1 1 29 LYS HA   2.481 S 4.27 0.44 4.7846e-05 17969 1 
        1 1 1 29 LYS HB2  0.482 S 1.78 0.25 2.0805e-07 17969 1 
        1 1 1 29 LYS HB3  0.482 S 1.74 0.27 3.1735e-06 17969 1 
        1 1 1 29 LYS HG2  0.134 S 1.37 0.26 1.9958e-06 17969 1 
        1 1 1 29 LYS HG3 -0.838 S 1.35 0.28 5.5276e-15 17969 1 
        1 1 1 29 LYS HD2  0.575 S 1.61 0.22 2.5443e-06 17969 1 
        1 1 1 29 LYS HD3 -0.212 S 1.6  0.22 1.7752e-16 17969 1 
        1 1 1 29 LYS HE2  2.044 S 2.92 0.19 4.0165e-06 17969 1 
        1 1 1 29 LYS HE3  0.368 A 2.91 0.2  5.2034e-37 17969 1 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      17969 
    _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 17969 1 
    stop_


    loop_
        _Task.Task 
        _Task.Entry_ID 
        _Task.Software_ID 

        "validate protein chemical shift assignments"  17969 1 
    stop_


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

        2 $AVS_citation  17969 1 
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       17969 
    _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_