data_AVS_bmrb_pdb_report_15522


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        15522 
    _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 

        15522 1 1 1 1 2 ARG Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HE > HA"   0.9911 
        15522 1 1 1 1 2 ARG .         .              .          .         .              .              "HE > HD2"  0.9992 
        15522 1 1 1 1 2 ARG .         .              .          .         .              .              "HE > HD3"  0.9992 
    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 

        15522 1 1 1 1 2 ARG H   8.88 . 8.24 0.6  2.8612e-01 
        15522 1 1 1 1 2 ARG HA  4.27 D 4.27 0.44 1.0000e+00 
        15522 1 1 1 1 2 ARG HB2 1.51 D 1.79 0.28 3.1731e-01 
        15522 1 1 1 1 2 ARG HB3 1.51 D 1.78 0.28 3.3490e-01 
        15522 1 1 1 1 2 ARG HG2 1.89 D 1.58 0.27 2.5091e-01 
        15522 1 1 1 1 2 ARG HG3 1.73 D 1.58 0.27 5.7851e-01 
        15522 1 1 1 1 2 ARG HD2 3.24 D 3.13 0.23 6.3246e-01 
        15522 1 1 1 1 2 ARG HD3 3.24 D 3.13 0.22 6.1707e-01 
        15522 1 1 1 1 2 ARG HE  2.99 M 7.32 0.52 8.2971e-17 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      15522 
    _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 

        15522 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 

        15522 1 "validate protein chemical shift assignments"  
    stop_


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

        15522 1 2 $AVS_citation  
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       15522 
    _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_