data_AVS_bmrb_pdb_report_34201

save_AVS_chem_shift_analysis
   _AVS_report.Sf_category      AVS_report
   _AVS_report.Sf_framecode     AVS_chem_shift_analysis
   _AVS_report.Entry_ID         34201
   _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 1 102 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 34201 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 1 102 CYS C   172.026 . 174.95 2.07 1.5778e-01 34201 1
      1 1 1 102 CYS CA   56.977 .  58.3  3.33 6.9115e-01 34201 1
      1 1 1 102 CYS CB   29.285 .  32.49 6.01 5.9384e-01 34201 1
      1 1 1 102 CYS H     8.080 .   8.39 0.67 6.4359e-01 34201 1
      1 1 1 102 CYS HA    4.790 .   4.66 0.55 8.1315e-01 34201 1
      1 1 1 102 CYS HB2   0.998 S   2.96 0.44 8.2308e-06 34201 1
      1 1 1 102 CYS HB3   0.476 S   2.89 0.46 1.5390e-07 34201 1
      1 1 1 102 CYS HG   -0.179 A   1.98 1.38 1.1770e-01 34201 1
      1 1 1 102 CYS N   121.171 . 120.17 4.64 8.2920e-01 34201 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 1 102 CYS GLN 0.14 34201 1
      1 1 1 102 CYS LYS 0.14 34201 1
      1 1 1 102 CYS TRP 0.13 34201 1
      1 1 1 102 CYS GLU 0.13 34201 1
      1 1 1 102 CYS HIS 0.13 34201 1
      1 1 1 102 CYS CYS 0.12 34201 1
      1 1 1 102 CYS ARG 0.11 34201 1
      1 1 1 102 CYS MET 0.03 34201 1
      1 1 1 102 CYS ILE 0.02 34201 1

   stop_

save_


save_AVS
   _Software.Sf_category    software
   _Software.Sf_framecode   AVS
   _Software.Entry_ID       34201
   _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
      34201
      1


   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      "validate protein chemical shift assignments" 34201 1

   stop_

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

      2 $AVS_citation 34201 1

   stop_

save_


save_AVS_citation
   _Citation.Sf_category     citation
   _Citation.Sf_framecode    AVS_citation
   _Citation.Entry_ID        34201
   _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_