data_AVS_bmrb_pdb_report_36037

save_AVS_chem_shift_analysis
   _AVS_report.Sf_category      AVS_report
   _AVS_report.Sf_framecode     AVS_chem_shift_analysis
   _AVS_report.Entry_ID         36037
   _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  5 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 36037 1
      1 1 1 11 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 36037 1
      1 1 1 19 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 36037 1
      1 1 1 23 ARG Anomalous Consistent Consistent Suspicious Consistent Anomalous . . 36037 1
      1 1 1 61 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 36037 1
      1 1 1 81 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 36037 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  5 ARG CA   55.992 .  56.77 2.31 7.3627e-01 36037 1
      1 1 1  5 ARG CB   31.407 .  30.7  1.83 6.9925e-01 36037 1
      1 1 1  5 ARG CG   26.721 .  27.21 1.2  6.8364e-01 36037 1
      1 1 1  5 ARG CD   43.495 .  43.16 0.88 7.0344e-01 36037 1
      1 1 1  5 ARG H     8.123 .   8.24 0.61 8.4790e-01 36037 1
      1 1 1  5 ARG HA    4.218 .   4.3  0.46 8.5852e-01 36037 1
      1 1 1  5 ARG HB2   1.654 .   1.79 0.27 6.1447e-01 36037 1
      1 1 1  5 ARG HB3   1.373 .   1.76 0.28 1.6693e-01 36037 1
      1 1 1  5 ARG HD2   2.759 .   3.12 0.24 1.3254e-01 36037 1
      1 1 1  5 ARG HD3   2.759 .   3.1  0.26 1.8968e-01 36037 1
      1 1 1  5 ARG HE    8.908 .   7.4  0.63 1.6682e-02 36037 1
      1 1 1  5 ARG N   121.751 . 120.8  3.68 7.9608e-01 36037 1
      1 1 1  5 ARG NE  111.456 A  84.63 1.68 2.1401e-57 36037 1
      1 1 1 11 ARG CA   59.964 .  56.77 2.31 1.6676e-01 36037 1
      1 1 1 11 ARG CB   30.185 .  30.7  1.83 7.7839e-01 36037 1
      1 1 1 11 ARG CG   27.239 .  27.21 1.2  9.8072e-01 36037 1
      1 1 1 11 ARG CD   43.641 .  43.16 0.88 5.8466e-01 36037 1
      1 1 1 11 ARG H     8.809 .   8.24 0.61 3.5093e-01 36037 1
      1 1 1 11 ARG HA    3.811 .   4.3  0.46 2.8776e-01 36037 1
      1 1 1 11 ARG HB2   1.762 .   1.79 0.27 9.1740e-01 36037 1
      1 1 1 11 ARG HG2   1.719 .   1.57 0.27 5.8105e-01 36037 1
      1 1 1 11 ARG HG3   1.520 .   1.54 0.29 9.4502e-01 36037 1
      1 1 1 11 ARG HD2   3.078 .   3.12 0.24 8.6108e-01 36037 1
      1 1 1 11 ARG HE    7.441 .   7.4  0.63 9.4811e-01 36037 1
      1 1 1 11 ARG N   124.055 . 120.8  3.68 3.7642e-01 36037 1
      1 1 1 11 ARG NE  113.373 A  84.63 1.68 1.2732e-65 36037 1
      1 1 1 19 ARG CA   59.559 .  56.77 2.31 2.2729e-01 36037 1
      1 1 1 19 ARG CB   29.805 .  30.7  1.83 6.2479e-01 36037 1
      1 1 1 19 ARG CG   28.265 .  27.21 1.2  3.7931e-01 36037 1
      1 1 1 19 ARG CD   43.400 .  43.16 0.88 7.8506e-01 36037 1
      1 1 1 19 ARG H     8.510 .   8.24 0.61 6.5804e-01 36037 1
      1 1 1 19 ARG HA    3.941 .   4.3  0.46 4.3514e-01 36037 1
      1 1 1 19 ARG HB2   1.746 .   1.79 0.27 8.7055e-01 36037 1
      1 1 1 19 ARG HG2   1.580 .   1.57 0.27 9.7046e-01 36037 1
      1 1 1 19 ARG HD2   3.028 .   3.12 0.24 7.0147e-01 36037 1
      1 1 1 19 ARG HE    6.995 .   7.4  0.63 5.2032e-01 36037 1
      1 1 1 19 ARG N   117.413 . 120.8  3.68 3.5737e-01 36037 1
      1 1 1 19 ARG NE  112.243 A  84.63 1.68 1.0513e-60 36037 1
      1 1 1 23 ARG CB   31.375 .  30.7  1.83 7.1224e-01 36037 1
      1 1 1 23 ARG H     9.011 .   8.24 0.61 2.0625e-01 36037 1
      1 1 1 23 ARG HA    4.229 .   4.3  0.46 8.7734e-01 36037 1
      1 1 1 23 ARG HB2   2.923 S   1.79 0.27 2.7132e-05 36037 1
      1 1 1 23 ARG HE    7.984 .   7.4  0.63 3.5393e-01 36037 1
      1 1 1 23 ARG N   123.988 . 120.8  3.68 3.8632e-01 36037 1
      1 1 1 23 ARG NE  125.296 A  84.63 1.68 0.0000e+00 36037 1
      1 1 1 61 ARG CA   60.081 .  56.77 2.31 1.5176e-01 36037 1
      1 1 1 61 ARG CB   28.388 .  30.7  1.83 2.0645e-01 36037 1
      1 1 1 61 ARG CD   43.629 .  43.16 0.88 5.9406e-01 36037 1
      1 1 1 61 ARG H     8.330 .   8.24 0.61 8.8271e-01 36037 1
      1 1 1 61 ARG HA    3.549 .   4.3  0.46 1.0255e-01 36037 1
      1 1 1 61 ARG HB2   1.769 .   1.79 0.27 9.3801e-01 36037 1
      1 1 1 61 ARG HD2   2.738 .   3.12 0.24 1.1146e-01 36037 1
      1 1 1 61 ARG HE    7.842 .   7.4  0.63 4.8294e-01 36037 1
      1 1 1 61 ARG N   119.760 . 120.8  3.68 7.7748e-01 36037 1
      1 1 1 61 ARG NE  118.194 A  84.63 1.68 8.4611e-89 36037 1
      1 1 1 81 ARG CA   60.279 .  56.77 2.31 1.2875e-01 36037 1
      1 1 1 81 ARG CB   29.259 .  30.7  1.83 4.3103e-01 36037 1
      1 1 1 81 ARG H     8.486 .   8.24 0.61 6.8674e-01 36037 1
      1 1 1 81 ARG HA    3.583 .   4.3  0.46 1.1907e-01 36037 1
      1 1 1 81 ARG HB2   1.691 .   1.79 0.27 7.1387e-01 36037 1
      1 1 1 81 ARG HB3   1.607 .   1.76 0.28 5.8477e-01 36037 1
      1 1 1 81 ARG HG2   1.428 .   1.57 0.27 5.9894e-01 36037 1
      1 1 1 81 ARG HE    7.346 .   7.4  0.63 9.3169e-01 36037 1
      1 1 1 81 ARG N   118.685 . 120.8  3.68 5.6548e-01 36037 1
      1 1 1 81 ARG NE  113.780 A  84.63 1.68 1.9320e-67 36037 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  5 ARG ARG 0.47 36037 1
      1 1 1  5 ARG CYS 0.38 36037 1
      1 1 1  5 ARG GLY 0.08 36037 1
      1 1 1  5 ARG LYS 0.06 36037 1
      1 1 1 11 ARG CYS 0.47 36037 1
      1 1 1 11 ARG ARG 0.39 36037 1
      1 1 1 11 ARG GLY 0.11 36037 1
      1 1 1 11 ARG LYS 0.01 36037 1
      1 1 1 19 ARG CYS 0.49 36037 1
      1 1 1 19 ARG ARG 0.37 36037 1
      1 1 1 19 ARG GLY 0.08 36037 1
      1 1 1 19 ARG LYS 0.05 36037 1
      1 1 1 23 ARG CYS 0.19 36037 1
      1 1 1 23 ARG ARG 0.16 36037 1
      1 1 1 23 ARG PRO 0.15 36037 1
      1 1 1 23 ARG MET 0.13 36037 1
      1 1 1 23 ARG VAL 0.1  36037 1
      1 1 1 23 ARG GLU 0.09 36037 1
      1 1 1 23 ARG LYS 0.09 36037 1
      1 1 1 23 ARG GLN 0.05 36037 1
      1 1 1 61 ARG CYS 0.49 36037 1
      1 1 1 61 ARG ARG 0.19 36037 1
      1 1 1 61 ARG GLY 0.14 36037 1
      1 1 1 61 ARG ILE 0.06 36037 1
      1 1 1 61 ARG LYS 0.05 36037 1
      1 1 1 61 ARG LEU 0.05 36037 1
      1 1 1 81 ARG CYS 0.28 36037 1
      1 1 1 81 ARG ILE 0.22 36037 1
      1 1 1 81 ARG GLU 0.12 36037 1
      1 1 1 81 ARG LYS 0.11 36037 1
      1 1 1 81 ARG ARG 0.08 36037 1
      1 1 1 81 ARG GLN 0.08 36037 1
      1 1 1 81 ARG VAL 0.04 36037 1
      1 1 1 81 ARG MET 0.01 36037 1

   stop_

save_


save_AVS
   _Software.Sf_category    software
   _Software.Sf_framecode   AVS
   _Software.Entry_ID       36037
   _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
      36037
      1


   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      "validate protein chemical shift assignments" 36037 1

   stop_

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

      2 $AVS_citation 36037 1

   stop_

save_


save_AVS_citation
   _Citation.Sf_category     citation
   _Citation.Sf_framecode    AVS_citation
   _Citation.Entry_ID        36037
   _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_