data_AVS_bmrb_pdb_report_36103

save_AVS_chem_shift_analysis
   _AVS_report.Sf_category      AVS_report
   _AVS_report.Sf_framecode     AVS_chem_shift_analysis
   _AVS_report.Entry_ID         36103
   _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 32 TRP Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HE1 > HA"  1.0000 36103 1
      1 1 1 32 TRP .         .              .          .         .              .              "HE1 > HD1" 0.9930 36103 1
      1 1 1 32 TRP .         .              .          .         .              .              "HE1 > HZ3" 0.9924 36103 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 32 TRP H   7.97 .  8.29 0.79 6.8543e-01 36103 1
      1 1 1 32 TRP HA  5.17 .  4.68 0.53 3.5521e-01 36103 1
      1 1 1 32 TRP HB2 3.34 .  3.19 0.35 6.6823e-01 36103 1
      1 1 1 32 TRP HB3 3.75 .  3.12 0.36 8.0118e-02 36103 1
      1 1 1 32 TRP HD1 6.31 .  7.14 0.36 2.1135e-02 36103 1
      1 1 1 32 TRP HE1 4.69 A 10.08 0.66 3.1703e-16 36103 1
      1 1 1 32 TRP HE3 7.42 .  7.31 0.41 7.8847e-01 36103 1
      1 1 1 32 TRP HZ2 6.76 .  7.28 0.33 1.1508e-01 36103 1
      1 1 1 32 TRP HZ3 6.83 .  6.86 0.4  9.4021e-01 36103 1
      1 1 1 32 TRP HH2 6.97 .  6.98 0.39 9.7954e-01 36103 1

   stop_

save_


save_AVS
   _Software.Sf_category    software
   _Software.Sf_framecode   AVS
   _Software.Entry_ID       36103
   _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
      36103
      1


   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      "validate protein chemical shift assignments" 36103 1

   stop_

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

      2 $AVS_citation 36103 1

   stop_

save_


save_AVS_citation
   _Citation.Sf_category     citation
   _Citation.Sf_framecode    AVS_citation
   _Citation.Entry_ID        36103
   _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_