data_AVS_bmrb_pdb_report_17754
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 17754
_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 37 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17754 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 37 GLN C 174.3 . 176.39 1.96 2.8628e-01 17754 1
1 1 1 37 GLN CA 53.9 . 56.62 2.19 2.1423e-01 17754 1
1 1 1 37 GLN CB 30.4 . 29.1 1.97 5.0932e-01 17754 1
1 1 1 37 GLN CG 33.0 . 33.72 1.1 5.1276e-01 17754 1
1 1 1 37 GLN H 8.76 . 8.22 0.62 3.8377e-01 17754 1
1 1 1 37 GLN HA 3.30 . 4.28 0.44 2.5929e-02 17754 1
1 1 1 37 GLN HB2 -0.34 A 2.05 0.28 1.3929e-17 17754 1
1 1 1 37 GLN HB3 0.63 S 2.04 0.29 1.1617e-06 17754 1
1 1 1 37 GLN HG2 2.20 . 2.32 0.29 6.7903e-01 17754 1
1 1 1 37 GLN HG3 1.02 S 2.32 0.29 7.3684e-06 17754 1
1 1 1 37 GLN HE21 6.96 . 7.17 0.46 6.4801e-01 17754 1
1 1 1 37 GLN HE22 6.96 . 7.07 0.49 8.2238e-01 17754 1
1 1 1 37 GLN N 129.9 . 119.92 4.01 1.2818e-02 17754 1
1 1 1 37 GLN NE2 107.8 . 111.81 2.2 6.8345e-02 17754 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 37 GLN MET 0.33 17754 1
1 1 1 37 GLN GLN 0.31 17754 1
1 1 1 37 GLN LYS 0.24 17754 1
1 1 1 37 GLN GLU 0.05 17754 1
1 1 1 37 GLN ARG 0.04 17754 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 17754
_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 17754 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 17754 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 17754 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 17754
_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_