data_AVS_bmrb_pdb_report_4208


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        4208 
    _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 

        4208 1 1 1 1 14 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 
        4208 1 1 1 1 22 ALA Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 
        4208 1 1 1 1 57 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 

        4208 1 1 1 1 14 HIS H    6.42 .  8.25 0.74 1.3399e-02 
        4208 1 1 1 1 14 HIS HA   3.01 .  4.62 0.51 1.5948e-03 
        4208 1 1 1 1 14 HIS HB2  1.82 .  3.12 0.43 2.5007e-03 
        4208 1 1 1 1 14 HIS HB3  1.10 S  3.11 0.45 7.9448e-06 
        4208 1 1 1 1 14 HIS HD1  8.78 . 10.14 3.5  6.9759e-01 
        4208 1 1 1 1 14 HIS HD2  0.37 M  7.08 0.5  4.6171e-41 
        4208 1 1 1 1 14 HIS HE1  0.99 M  8.08 0.57 1.6131e-35 
        4208 1 1 1 1 22 ALA H    7.2  .  8.2  0.6  9.5581e-02 
        4208 1 1 1 1 22 ALA HA   3.39 .  4.26 0.42 3.8319e-02 
        4208 1 1 1 1 22 ALA HB  -0.83 M  1.38 0.25 9.5719e-19 
        4208 1 1 1 1 57 MET H    5.8  S  8.26 0.6  4.1315e-05 
        4208 1 1 1 1 57 MET HA   1.75 M  4.39 0.46 9.5164e-09 
        4208 1 1 1 1 57 MET HB2 -0.78 S  2.03 0.38 1.4169e-13 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      4208 
    _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 

        4208 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 

        4208 1 "validate protein chemical shift assignments"  
    stop_


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

        4208 1 2 $AVS_citation  
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       4208 
    _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_