data_AVS_bmrb_pdb_report_6655


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        6655 
    _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 28 HIS Anomalous   Consistent Consistent Consistent Consistent Anomalous . . 6655 1 
        1 1 2  1 ZN  UNSUPPORTED .          .          .          .          .         . . 6655 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 28 HIS C   176.218 . 175.25  1.97 6.2316e-01 6655 1 
        1 1 1 28 HIS CA   57.594 .  56.52  2.31 6.4198e-01 6655 1 
        1 1 1 28 HIS CB   29.683 .  30.24  2.07 7.8787e-01 6655 1 
        1 1 1 28 HIS CD2 118.689 . 120.49  3.42 5.9847e-01 6655 1 
        1 1 1 28 HIS CE1 138.984 . 137.71  2.12 5.4788e-01 6655 1 
        1 1 1 28 HIS H     9.113 .   8.24  0.68 1.9920e-01 6655 1 
        1 1 1 28 HIS HA    4.633 .   4.61  0.43 9.5734e-01 6655 1 
        1 1 1 28 HIS HB2   3.208 .   3.1   0.36 7.6418e-01 6655 1 
        1 1 1 28 HIS HB3   3.112 .   3.04  0.38 8.4972e-01 6655 1 
        1 1 1 28 HIS HD2   7.111 .   7     0.43 7.9630e-01 6655 1 
        1 1 1 28 HIS HE1   8.134 .   7.95  0.48 7.0147e-01 6655 1 
        1 1 1 28 HIS N   119.920 . 119.69  4    9.5415e-01 6655 1 
        1 1 1 28 HIS ND1 240.606 A 195.02 18.51 1.3787e-02 6655 1 
        1 1 1 28 HIS NE2 168.428 . 182.41 14.4  3.3156e-01 6655 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 28 HIS HIS 0.51 6655 1 
        1 1 1 28 HIS CYS 0.48 6655 1 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      6655 
    _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 6655 1 
    stop_


    loop_
        _Task.Task 
        _Task.Entry_ID 
        _Task.Software_ID 

        "validate protein chemical shift assignments"  6655 1 
    stop_


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

        2 $AVS_citation  6655 1 
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       6655 
    _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_