data_AVS_bmrb_pdb_report_50711

save_AVS_chem_shift_analysis
    _AVS_report.Sf_category          AVS_report
    _AVS_report.Sf_framecode         AVS_chem_shift_analysis
    _AVS_report.Entry_ID             50711
    _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 52 MET Anomalous Consistent Consistent Anomalous Consistent Consistent  . .  50711 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 52 MET C 173.210 . 176.18 2.09  1.5530e-01  50711 1 
 1 1 1 52 MET CA 53.535 . 56.11 2.23  2.4821e-01  50711 1 
 1 1 1 52 MET CB 30.973 . 32.99 2.24  3.6788e-01  50711 1 
 1 1 1 52 MET CG 31.061 . 32.01 1.24  4.4408e-01  50711 1 
 1 1 1 52 MET H 8.334 . 8.26 0.6  9.0184e-01  50711 1 
 1 1 1 52 MET HA 3.818 . 4.41 0.48  2.1745e-01  50711 1 
 1 1 1 52 MET HB2 1.054 . 2.03 0.34  4.0971e-03  50711 1 
 1 1 1 52 MET HB3 1.054 . 1.99 0.34  5.9063e-03  50711 1 
 1 1 1 52 MET HG2 -0.528 A 2.42 0.35  3.6741e-17  50711 1 
 1 1 1 52 MET HG3 -0.528 A 2.39 0.38  1.6040e-14  50711 1 
 1 1 1 52 MET N 119.006 . 120.09 3.57  7.6140e-01  50711 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 52 MET MET 0.78  50711 1 
 1 1 1 52 MET LYS 0.14  50711 1 
 1 1 1 52 MET GLN 0.05  50711 1 
 1 1 1 52 MET ARG 0.01  50711 1 

stop_


save_

save_AVS
_Software.Sf_category          software
_Software.Sf_framecode         AVS
_Software.Entry_ID             50711
_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
  50711   1 

  stop_

  loop_
    _Task.Task
    _Task.Entry_ID
    _Task.Software_ID

  "validate protein chemical shift assignments"  50711   1 

  stop_

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

  2  $AVS_citation  50711   1 

  stop_

save_

save_AVS_citation
  _Citation.Sf_category       citation
  _Citation.Sf_framecode      AVS_citation
  _Citation.Entry_ID          50711
  _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_