data_AVS_bmrb_pdb_report_25788

save_AVS_chem_shift_analysis
   _AVS_report.Sf_category      AVS_report
   _AVS_report.Sf_framecode     AVS_chem_shift_analysis
   _AVS_report.Entry_ID         25788
   _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 20 HIS Anomalous Consistent Consistent Duplicate Duplicate Anomalous . . 25788 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 20 HIS C   175.564 D 175.25  1.97 8.7336e-01 25788 1
      1 1 1 20 HIS CA   59.266 D  56.52  2.31 2.3454e-01 25788 1
      1 1 1 20 HIS CB   30.327 D  30.24  2.07 9.6648e-01 25788 1
      1 1 1 20 HIS CG  136.279 D 131.52  3.27 1.4557e-01 25788 1
      1 1 1 20 HIS CD2 119.147 D 120.49  3.42 6.9455e-01 25788 1
      1 1 1 20 HIS CE1 136.880 D 137.71  2.12 6.9542e-01 25788 1
      1 1 1 20 HIS H     8.599 D   8.24  0.68 5.9754e-01 25788 1
      1 1 1 20 HIS HE2  14.889 D   9.64  2.6  4.3503e-02 25788 1
      1 1 1 20 HIS N   116.550 D 119.69  4    4.3245e-01 25788 1
      1 1 1 20 HIS ND1 251.069 A 195.02 18.51 2.4615e-03 25788 1
      1 1 1 20 HIS NE2 173.470 D 182.41 14.4  5.3471e-01 25788 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 20 HIS HIS 0.99 25788 1

   stop_

save_


save_AVS
   _Software.Sf_category    software
   _Software.Sf_framecode   AVS
   _Software.Entry_ID       25788
   _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
      25788
      1


   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      "validate protein chemical shift assignments" 25788 1

   stop_

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

      2 $AVS_citation 25788 1

   stop_

save_


save_AVS_citation
   _Citation.Sf_category     citation
   _Citation.Sf_framecode    AVS_citation
   _Citation.Entry_ID        25788
   _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_