data_AVS_bmrb_pdb_report_759


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        759 
    _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 

        759 1 1 1 1 16 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 
        759 1 1 1 1 24 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 
        759 1 1 1 1 61 MET Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 
    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 

        759 1 1 1 1 16 HIS H    6.77 .  8.25 0.74 4.5500e-02 
        759 1 1 1 1 16 HIS HA   3.64 .  4.62 0.51 5.4660e-02 
        759 1 1 1 1 16 HIS HB2   .87 S  3.12 0.43 1.6718e-07 
        759 1 1 1 1 16 HIS HB3   .21 M  3.11 0.45 1.1602e-10 
        759 1 1 1 1 16 HIS HD1  8.63 . 10.14 3.5  6.6616e-01 
        759 1 1 1 1 16 HIS HD2   .73 M  7.08 0.5  5.9130e-37 
        759 1 1 1 1 16 HIS HE1   .63 M  8.08 0.57 4.8753e-39 
        759 1 1 1 1 24 GLY H    6.6  .  8.34 0.74 1.8705e-02 
        759 1 1 1 1 24 GLY HA2  3.71 .  3.95 0.4  5.4851e-01 
        759 1 1 1 1 24 GLY HA3   .13 M  3.93 0.4  2.0989e-21 
        759 1 1 1 1 61 MET H    8.62 .  8.26 0.6  5.4851e-01 
        759 1 1 1 1 61 MET HA   3.65 .  4.39 0.46 1.0768e-01 
        759 1 1 1 1 61 MET HB2   .89 .  2.03 0.38 2.6998e-03 
        759 1 1 1 1 61 MET HB3  2.73 .  2.01 0.36 4.5500e-02 
        759 1 1 1 1 61 MET HG2   .48 S  2.44 0.36 5.1967e-08 
        759 1 1 1 1 61 MET HG3  3.55 .  2.41 0.4  4.3719e-03 
        759 1 1 1 1 61 MET HE  -2.94 M  1.86 0.47 1.7384e-24 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      759 
    _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 

        759 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 

        759 1 "validate protein chemical shift assignments"  
    stop_


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

        759 1 2 $AVS_citation  
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       759 
    _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_