data_AVS_bmrb_pdb_report_17402


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        17402 
    _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  8 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 17402 1 
        1 1 1 19 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 17402 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  8 ARG CA   55.498 .  56.77 2.31 5.8187e-01 17402 1 
        1 1 1  8 ARG CB   30.539 .  30.7  1.83 9.2989e-01 17402 1 
        1 1 1  8 ARG CG   25.418 .  27.21 1.2  1.3535e-01 17402 1 
        1 1 1  8 ARG CD   43.865 .  43.16 0.88 4.2305e-01 17402 1 
        1 1 1  8 ARG H     7.893 .   8.24 0.61 5.6946e-01 17402 1 
        1 1 1  8 ARG HA    3.923 .   4.3  0.46 4.1246e-01 17402 1 
        1 1 1  8 ARG HB2   1.396 .   1.79 0.27 1.4449e-01 17402 1 
        1 1 1  8 ARG HB3   1.191 .   1.76 0.28 4.2139e-02 17402 1 
        1 1 1  8 ARG HG2   1.139 .   1.57 0.27 1.1042e-01 17402 1 
        1 1 1  8 ARG HG3   1.116 .   1.54 0.29 1.4372e-01 17402 1 
        1 1 1  8 ARG HD2   2.835 .   3.12 0.24 2.3503e-01 17402 1 
        1 1 1  8 ARG HD3   2.802 .   3.1  0.26 2.5173e-01 17402 1 
        1 1 1  8 ARG HE    6.592 .   7.4  0.63 1.9965e-01 17402 1 
        1 1 1  8 ARG N   119.580 . 120.8  3.68 7.4025e-01 17402 1 
        1 1 1  8 ARG NE  112.736 A  84.63 1.68 7.9556e-63 17402 1 
        1 1 1 19 ARG CA   55.411 .  56.77 2.31 5.5632e-01 17402 1 
        1 1 1 19 ARG CB   30.897 .  30.7  1.83 9.1427e-01 17402 1 
        1 1 1 19 ARG CG   26.703 .  27.21 1.2  6.7266e-01 17402 1 
        1 1 1 19 ARG CD   43.633 .  43.16 0.88 5.9092e-01 17402 1 
        1 1 1 19 ARG H     8.470 .   8.24 0.61 7.0614e-01 17402 1 
        1 1 1 19 ARG HA    3.887 .   4.3  0.46 3.6928e-01 17402 1 
        1 1 1 19 ARG HB2   1.370 .   1.79 0.27 1.1981e-01 17402 1 
        1 1 1 19 ARG HB3   0.841 .   1.76 0.28 1.0302e-03 17402 1 
        1 1 1 19 ARG HG2   0.710 .   1.57 0.27 1.4466e-03 17402 1 
        1 1 1 19 ARG HG3   1.186 .   1.54 0.29 2.2220e-01 17402 1 
        1 1 1 19 ARG HD2   2.753 .   3.12 0.24 1.2622e-01 17402 1 
        1 1 1 19 ARG HD3   3.171 .   3.1  0.26 7.8479e-01 17402 1 
        1 1 1 19 ARG HE    7.143 .   7.4  0.63 6.8332e-01 17402 1 
        1 1 1 19 ARG N   127.096 . 120.8  3.68 8.7105e-02 17402 1 
        1 1 1 19 ARG NE  112.238 A  84.63 1.68 1.1042e-60 17402 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  8 ARG ARG 0.58 17402 1 
        1 1 1  8 ARG GLY 0.29 17402 1 
        1 1 1  8 ARG LYS 0.09 17402 1 
        1 1 1  8 ARG LEU 0.01 17402 1 
        1 1 1 19 ARG ARG 0.77 17402 1 
        1 1 1 19 ARG GLY 0.16 17402 1 
        1 1 1 19 ARG LYS 0.05 17402 1 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      17402 
    _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 17402 1 
    stop_


    loop_
        _Task.Task 
        _Task.Entry_ID 
        _Task.Software_ID 

        "validate protein chemical shift assignments"  17402 1 
    stop_


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

        2 $AVS_citation  17402 1 
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       17402 
    _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_