data_AVS_bmrb_pdb_report_1752


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        1752 
    _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 

        1752 1 1 1 1 67 THR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable  .            .     
        1752 1 1 1 1 93 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB3"   0.9952 
        1752 1 1 1 1 99 ILE Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HG13"  0.9993 
    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 

        1752 1 1 1 1 67 THR HA    2.54 S 4.48 0.5  1.0446e-04 
        1752 1 1 1 1 67 THR HB    2.74 S 4.17 0.37 1.1115e-04 
        1752 1 1 1 1 67 THR HG2  -1.45 M 1.16 0.28 1.1478e-20 
        1752 1 1 1 1 93 HIS HA    7.4  S 4.62 0.51 5.0093e-08 
        1752 1 1 1 1 93 HIS HB2   6.2  S 3.12 0.43 7.9051e-13 
        1752 1 1 1 1 93 HIS HB3  11.2  M 3.11 0.45 2.9092e-72 
        1752 1 1 1 1 99 ILE HA    2.4  . 4.2  0.56 1.3077e-03 
        1752 1 1 1 1 99 ILE HB    -.1  S 1.8  0.31 8.8415e-10 
        1752 1 1 1 1 99 ILE HG2  -3.21 M 0.8  0.29 1.7375e-43 
        1752 1 1 1 1 99 ILE HG12  1.71 . 1.3  0.4  3.0536e-01 
        1752 1 1 1 1 99 ILE HG13  8.87 M 1.24 0.4  4.0742e-81 
        1752 1 1 1 1 99 ILE HD1  -3.55 M 0.7  0.3  1.4733e-45 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      1752 
    _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 

        1752 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 

        1752 1 "validate protein chemical shift assignments"  
    stop_


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

        1752 1 2 $AVS_citation  
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       1752 
    _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_