data_AVS_bmrb_pdb_report_10034
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 10034
_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
10034 1 1 1 1 38 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HD1" 0.9930
10034 1 1 1 1 38 TRP . . . . . . "HE1 > HZ3" 0.9924
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
10034 1 1 1 1 38 TRP C 172.742 . 176.1 1.89 7.5615e-02
10034 1 1 1 1 38 TRP CA 56.889 . 57.71 2.65 7.5670e-01
10034 1 1 1 1 38 TRP CB 29.388 . 30.16 2.19 7.2445e-01
10034 1 1 1 1 38 TRP CD1 124.954 . 126.16 1.76 4.9320e-01
10034 1 1 1 1 38 TRP CE3 119.126 . 120.38 1.5 4.0316e-01
10034 1 1 1 1 38 TRP CZ2 115.400 . 114.19 1.09 2.6696e-01
10034 1 1 1 1 38 TRP CZ3 121.547 . 121.57 1.76 9.8957e-01
10034 1 1 1 1 38 TRP CH2 123.705 . 123.75 1.34 9.7321e-01
10034 1 1 1 1 38 TRP H 8.339 . 8.35 0.84 9.8955e-01
10034 1 1 1 1 38 TRP HA 5.209 . 4.74 0.55 3.9381e-01
10034 1 1 1 1 38 TRP HB2 3.104 . 3.22 0.36 7.4728e-01
10034 1 1 1 1 38 TRP HB3 3.514 . 3.18 0.36 3.5352e-01
10034 1 1 1 1 38 TRP HD1 6.373 . 7.16 0.34 2.0629e-02
10034 1 1 1 1 38 TRP HE1 6.351 M 10.13 0.53 1.0023e-12
10034 1 1 1 1 38 TRP HE3 6.710 . 7.17 1.03 6.5516e-01
10034 1 1 1 1 38 TRP HZ2 7.252 . 7.14 0.89 8.9986e-01
10034 1 1 1 1 38 TRP HZ3 6.428 . 6.68 1.02 8.0486e-01
10034 1 1 1 1 38 TRP HH2 6.299 . 6.82 0.94 5.7940e-01
10034 1 1 1 1 38 TRP N 124.736 . 121.87 4.58 5.3147e-01
10034 1 1 1 1 38 TRP NE1 126.151 . 129.48 2.56 1.9347e-01
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.PRTL_comp_type
_AVS_analysis.PRTL_probability_score
10034 1 1 1 1 38 TRP TRP 0.54
10034 1 1 1 1 38 TRP CYS 0.45
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 10034
_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
10034 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
10034 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
10034 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 10034
_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_