data_AVS_bmrb_pdb_report_18329


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        18329 
    _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 1 122 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 18329 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 1 122 ASN C   185.3000 A 175.27 1.79 2.1025e-08 18329 1 
        1 1 1 122 ASN CA   50.2000 .  53.54 1.88 7.5635e-02 18329 1 
        1 1 1 122 ASN CB   41.1000 .  38.69 1.69 1.5386e-01 18329 1 
        1 1 1 122 ASN H     7.6700 .   8.34 0.63 2.8756e-01 18329 1 
        1 1 1 122 ASN HA    4.9900 .   4.67 0.36 3.7406e-01 18329 1 
        1 1 1 122 ASN HB2   2.3700 .   2.81 0.31 1.5580e-01 18329 1 
        1 1 1 122 ASN HB3   2.7700 .   2.75 0.33 9.5167e-01 18329 1 
        1 1 1 122 ASN N   117.7500 . 118.93 4.03 7.6967e-01 18329 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 1 122 ASN ASP 0.36 18329 1 
        1 1 1 122 ASN ASN 0.32 18329 1 
        1 1 1 122 ASN LEU 0.13 18329 1 
        1 1 1 122 ASN CYS 0.08 18329 1 
        1 1 1 122 ASN PHE 0.03 18329 1 
        1 1 1 122 ASN LYS 0.02 18329 1 
        1 1 1 122 ASN TYR 0.02 18329 1 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      18329 
    _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 18329 1 
    stop_


    loop_
        _Task.Task 
        _Task.Entry_ID 
        _Task.Software_ID 

        "validate protein chemical shift assignments"  18329 1 
    stop_


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

        2 $AVS_citation  18329 1 
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       18329 
    _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_