data_AVS_bmrb_pdb_report_16518


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        16518 
    _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 1 113 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16518 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 1 113 MET C  175.6   . 176.3  2.13 7.4243e-01 16518 1 
        1 1 1 113 MET CA  61.7   .  56.16 2.34 1.7908e-02 16518 1 
        1 1 1 113 MET CB  31.4   .  32.9  2.23 5.0117e-01 16518 1 
        1 1 1 113 MET H    7.803 .   8.26 0.6  4.4626e-01 16518 1 
        1 1 1 113 MET HA   2.78  A   4.39 0.46 4.6526e-04 16518 1 
        1 1 1 113 MET N  122.023 . 120.1  3.88 6.2016e-01 16518 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.PRTL_comp_type 
        _AVS_analysis.PRTL_probability_score 
        _AVS_analysis.Entry_ID 
        _AVS_analysis.AVS_report_ID 

        1 1 1 113 MET VAL 0.27 16518 1 
        1 1 1 113 MET PRO 0.21 16518 1 
        1 1 1 113 MET CYS 0.14 16518 1 
        1 1 1 113 MET TRP 0.09 16518 1 
        1 1 1 113 MET ILE 0.09 16518 1 
        1 1 1 113 MET ARG 0.04 16518 1 
        1 1 1 113 MET GLU 0.04 16518 1 
        1 1 1 113 MET LYS 0.02 16518 1 
        1 1 1 113 MET HIS 0.02 16518 1 
        1 1 1 113 MET MET 0.01 16518 1 
        1 1 1 113 MET GLN 0.01 16518 1 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      16518 
    _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.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 16518 1 
    stop_


    loop_
        _Task.Task 
        _Task.Entry_ID 
        _Task.Software_ID 

        "validate protein chemical shift assignments"  16518 1 
    stop_


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

        2 $AVS_citation  16518 1 
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       16518 
    _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_