data_AVS_bmrb_pdb_report_16353
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 16353
_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 19 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16353 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 19 TRP C 175.902 . 176.1 1.89 9.1656e-01 16353 1
1 1 1 19 TRP CA 53.542 . 57.71 2.65 1.1576e-01 16353 1
1 1 1 19 TRP CB 29.179 . 30.16 2.19 6.5419e-01 16353 1
1 1 1 19 TRP CD1 130.074 A 126.16 1.76 2.6158e-02 16353 1
1 1 1 19 TRP CE3 121.531 . 120.38 1.5 4.4288e-01 16353 1
1 1 1 19 TRP CZ2 114.692 . 114.19 1.09 6.4512e-01 16353 1
1 1 1 19 TRP CZ3 120.410 . 121.57 1.76 5.0984e-01 16353 1
1 1 1 19 TRP CH2 122.754 . 123.75 1.34 4.5731e-01 16353 1
1 1 1 19 TRP H 6.068 . 8.35 0.84 6.5943e-03 16353 1
1 1 1 19 TRP HA 5.045 . 4.74 0.55 5.7921e-01 16353 1
1 1 1 19 TRP HB2 3.799 . 3.22 0.36 1.0776e-01 16353 1
1 1 1 19 TRP HB3 2.623 . 3.18 0.36 1.2181e-01 16353 1
1 1 1 19 TRP HD1 7.323 . 7.16 0.34 6.3165e-01 16353 1
1 1 1 19 TRP HE1 10.622 . 10.13 0.53 3.5325e-01 16353 1
1 1 1 19 TRP HE3 7.552 . 7.17 1.03 7.1073e-01 16353 1
1 1 1 19 TRP HZ2 7.435 . 7.14 0.89 7.4030e-01 16353 1
1 1 1 19 TRP HZ3 6.626 . 6.68 1.02 9.5778e-01 16353 1
1 1 1 19 TRP HH2 6.523 . 6.82 0.94 7.5203e-01 16353 1
1 1 1 19 TRP N 107.757 . 121.87 4.58 2.0600e-03 16353 1
1 1 1 19 TRP NE1 132.797 . 129.48 2.56 1.9508e-01 16353 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 19 TRP TRP 0.67 16353 1
1 1 1 19 TRP HIS 0.32 16353 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 16353
_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.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 16353 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 16353 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 16353 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 16353
_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_