data_AVS_bmrb_pdb_report_25386


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        25386 
    _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 46 CYS Anomalous   Consistent Consistent Consistent Anomalous Consistent . . 25386 1 
        1 1 2  1 ZN  UNSUPPORTED .          .          .          .         .          . . 25386 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 46 CYS C   177.855 . 174.95 2.07 1.6050e-01 25386 1 
        1 1 1 46 CYS CA   68.074 A  58.3  3.33 3.3340e-03 25386 1 
        1 1 1 46 CYS CB   28.907 .  32.49 6.01 5.5106e-01 25386 1 
        1 1 1 46 CYS H     8.878 .   8.39 0.67 4.6639e-01 25386 1 
        1 1 1 46 CYS HA    3.886 .   4.66 0.55 1.5935e-01 25386 1 
        1 1 1 46 CYS HB2   3.08  .   2.96 0.44 7.8506e-01 25386 1 
        1 1 1 46 CYS HB3   3.087 .   2.89 0.46 6.6846e-01 25386 1 
        1 1 1 46 CYS N   127.276 . 120.17 4.64 1.2565e-01 25386 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 46 CYS ILE 0.59 25386 1 
        1 1 1 46 CYS VAL 0.21 25386 1 
        1 1 1 46 CYS CYS 0.15 25386 1 
        1 1 1 46 CYS PRO 0.03 25386 1 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      25386 
    _Software.ID            1 
    _Software.Name         "AutoPeak - validate_assignments" 
    _Software.Version       2011-12-10 
    _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 25386 1 
    stop_


    loop_
        _Task.Task 
        _Task.Entry_ID 
        _Task.Software_ID 

        "validate protein chemical shift assignments"  25386 1 
    stop_


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

        2 $AVS_citation  25386 1 
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       25386 
    _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_