data_AVS_bmrb_pdb_report_6876


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        6876 
    _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 

        6876 1 1 1 1 90 TYR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 
    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 

        6876 1 1 1 1 90 TYR CA   55.844 .  58.02 2.64 4.0980e-01 
        6876 1 1 1 1 90 TYR CB   36.467 .  39.16 2.23 2.2719e-01 
        6876 1 1 1 1 90 TYR CD1 132.528 . 132.54 1.35 9.9291e-01 
        6876 1 1 1 1 90 TYR CE1 117.475 . 117.81 2.09 8.7266e-01 
        6876 1 1 1 1 90 TYR H     8.534 .   8.37 0.75 8.2691e-01 
        6876 1 1 1 1 90 TYR HA    4.42  .   4.63 0.56 7.0766e-01 
        6876 1 1 1 1 90 TYR HB2   2.263 .   2.91 0.37 8.0352e-02 
        6876 1 1 1 1 90 TYR HB3   0.042 M   2.91 0.37 9.0920e-15 
        6876 1 1 1 1 90 TYR HD1   5.581 .   6.87 0.65 4.7359e-02 
        6876 1 1 1 1 90 TYR HE1   6.468 .   6.64 0.58 7.6681e-01 
        6876 1 1 1 1 90 TYR N   132.65  . 120.79 4.69 1.1446e-02 
    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.PRTL_comp_type 
        _AVS_analysis.PRTL_probability_score 

        6876 1 1 1 1 90 TYR TYR 0.94 
        6876 1 1 1 1 90 TYR HIS 0.05 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      6876 
    _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 

        6876 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 

        6876 1 "validate protein chemical shift assignments"  
    stop_


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

        6876 1 2 $AVS_citation  
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       6876 
    _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_