data_AVS_bmrb_pdb_report_4628


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        4628 
    _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 

        4628 1 1 1 1 83 MET Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 
        4628 1 1 1 1 94 TYR 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 

        4628 1 1 1 1 83 MET H    8.870 . 8.26 0.6  3.0931e-01 
        4628 1 1 1 1 83 MET HA   3.967 . 4.39 0.46 3.5780e-01 
        4628 1 1 1 1 83 MET HB2  1.777 . 2.03 0.38 5.0555e-01 
        4628 1 1 1 1 83 MET HB3  1.035 . 2.01 0.36 6.7622e-03 
        4628 1 1 1 1 83 MET HG2  1.510 . 2.44 0.36 9.7851e-03 
        4628 1 1 1 1 83 MET HG3  0.113 M 2.41 0.4  9.3289e-09 
        4628 1 1 1 1 83 MET HE   1.777 . 1.86 0.47 8.5983e-01 
        4628 1 1 1 1 94 TYR H    9.766 . 8.37 0.75 6.2697e-02 
        4628 1 1 1 1 94 TYR HA   5.433 . 4.63 0.56 1.5159e-01 
        4628 1 1 1 1 94 TYR HB2  3.098 . 2.91 0.37 6.1138e-01 
        4628 1 1 1 1 94 TYR HB3  2.844 . 2.91 0.37 8.5843e-01 
        4628 1 1 1 1 94 TYR HD1  7.046 . 6.87 0.65 7.8657e-01 
        4628 1 1 1 1 94 TYR HD2 10.499 M 6.86 0.68 8.7242e-08 
        4628 1 1 1 1 94 TYR HH   6.842 . 9.25 1.34 7.2333e-02 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      4628 
    _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 

        4628 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 

        4628 1 "validate protein chemical shift assignments"  
    stop_


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

        4628 1 2 $AVS_citation  
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       4628 
    _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_