data_AVS_bmrb_pdb_report_10074


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        10074 
    _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 

        10074 1 1 1 1 16 HIS 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 

        10074 1 1 1 1 16 HIS C   173.457 . 175.19 2.14 4.1805e-01 
        10074 1 1 1 1 16 HIS CA   54.650 .  56.37 2.4  4.7358e-01 
        10074 1 1 1 1 16 HIS CB   29.123 .  29.95 2.15 7.0050e-01 
        10074 1 1 1 1 16 HIS CD2 125.457 . 119.84 3.3  8.8733e-02 
        10074 1 1 1 1 16 HIS CE1 135.386 . 136.05 3.58 8.5286e-01 
        10074 1 1 1 1 16 HIS H     9.504 .   8.25 0.74 9.0152e-02 
        10074 1 1 1 1 16 HIS HA    4.786 .   4.62 0.51 7.4481e-01 
        10074 1 1 1 1 16 HIS HB2   2.241 .   3.12 0.43 4.0935e-02 
        10074 1 1 1 1 16 HIS HB3   0.391 M   3.11 0.45 1.5201e-09 
        10074 1 1 1 1 16 HIS HD2   4.671 S   7.08 0.5  1.4500e-06 
        10074 1 1 1 1 16 HIS HE1   7.258 .   8.08 0.57 1.4927e-01 
        10074 1 1 1 1 16 HIS N   130.219 . 119.44 4.52 1.7091e-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 

        10074 1 1 1 1 16 HIS TRP 0.4  
        10074 1 1 1 1 16 HIS CYS 0.31 
        10074 1 1 1 1 16 HIS HIS 0.27 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      10074 
    _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 

        10074 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 

        10074 1 "validate protein chemical shift assignments"  
    stop_


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

        10074 1 2 $AVS_citation  
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       10074 
    _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_