data_AVS_bmrb_pdb_report_5285
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 5285
_AVS_report.ID 1
_AVS_report.Software_ID 1
_AVS_report.Software_label $AVS
loop_
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
_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
5285 1 1 1 1 82 TRP Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "HD1 > HA" 1.0000
5285 1 1 1 1 120 GLU Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . .
stop_
loop_
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
_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
5285 1 1 1 1 82 TRP H 9.05 . 8.35 0.84 4.0466e-01
5285 1 1 1 1 82 TRP HA 5.28 . 4.74 0.55 3.2619e-01
5285 1 1 1 1 82 TRP HB2 2.45 . 3.22 0.36 3.2445e-02
5285 1 1 1 1 82 TRP HB3 2.45 . 3.18 0.36 4.2583e-02
5285 1 1 1 1 82 TRP HD1 4.90 M 7.16 0.34 2.9901e-11
5285 1 1 1 1 82 TRP HE1 10.44 . 10.13 0.53 5.5861e-01
5285 1 1 1 1 82 TRP HE3 7.01 . 7.17 1.03 8.7655e-01
5285 1 1 1 1 82 TRP HZ2 6.69 . 7.14 0.89 6.1312e-01
5285 1 1 1 1 82 TRP HZ3 6.71 . 6.68 1.02 9.7654e-01
5285 1 1 1 1 82 TRP HH2 6.51 . 6.82 0.94 7.4156e-01
5285 1 1 1 1 82 TRP N 124.0 . 121.87 4.58 6.4188e-01
5285 1 1 1 1 82 TRP NE1 134.5 . 129.48 2.56 4.9886e-02
5285 1 1 1 1 120 GLU H 9.47 . 8.34 0.61 6.3960e-02
5285 1 1 1 1 120 GLU HA 3.36 . 4.26 0.43 3.6347e-02
5285 1 1 1 1 120 GLU HB2 1.29 S 2.04 0.22 6.5180e-04
5285 1 1 1 1 120 GLU HB3 1.90 . 2.04 0.23 5.4273e-01
5285 1 1 1 1 120 GLU HG2 0.76 M 2.31 0.21 1.5716e-13
5285 1 1 1 1 120 GLU HG3 1.43 S 2.31 0.21 2.7837e-05
5285 1 1 1 1 120 GLU N 129.7 . 120.68 3.68 1.4243e-02
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 5285
_Software.ID 1
_Software.Name "AutoPeak - validate_assignments"
_Software.Version 1.4
_Software.Details
;
Original version modified by BMRB to export results in a BMRB STAR format. Changed status "Misassigned" to "Anomalous"
;
loop_
_Vendor.Entry_ID
_Vendor.Software_ID
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
5285 1 "Hunter Moseley"
;
Center for Advanced Biotechnology and Medicine
Rutgers University
679 Hoes Lane, Piscataway NJ 08854-5638
;
hunter@cabm.rutgers.edu
stop_
loop_
_Task.Entry_ID
_Task.Software_ID
_Task.Task
5285 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
5285 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 5285
_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_