data_AVS_bmrb_pdb_report_15593
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 15593
_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 65 GLU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15593 1
1 1 1 105 GLN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15593 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 65 GLU C 60.016 A 176.93 2.11 0.0000e+00 15593 1
1 1 1 65 GLU CA 59.892 . 57.42 2.19 2.5900e-01 15593 1
1 1 1 65 GLU CB 29.591 . 30.07 1.84 7.9461e-01 15593 1
1 1 1 65 GLU CG 37.430 . 36.01 1.51 3.4701e-01 15593 1
1 1 1 65 GLU H 7.544 . 8.34 0.61 1.9192e-01 15593 1
1 1 1 65 GLU HA 4.027 . 4.26 0.43 5.8791e-01 15593 1
1 1 1 65 GLU HB2 2.233 . 2.04 0.22 3.8034e-01 15593 1
1 1 1 65 GLU HB3 2.051 . 2.04 0.23 9.6186e-01 15593 1
1 1 1 65 GLU HG2 2.351 . 2.31 0.21 8.4521e-01 15593 1
1 1 1 65 GLU HG3 2.294 . 2.31 0.21 9.3927e-01 15593 1
1 1 1 65 GLU N 119.734 . 120.68 3.68 7.9713e-01 15593 1
1 1 1 105 GLN C 178.126 . 176.39 1.96 3.7577e-01 15593 1
1 1 1 105 GLN CA 61.526 A 56.62 2.19 2.5079e-02 15593 1
1 1 1 105 GLN CB 27.715 . 29.1 1.97 4.8203e-01 15593 1
1 1 1 105 GLN CG 33.367 . 33.72 1.1 7.4828e-01 15593 1
1 1 1 105 GLN H 8.800 . 8.22 0.62 3.4954e-01 15593 1
1 1 1 105 GLN HA 3.732 . 4.28 0.44 2.1296e-01 15593 1
1 1 1 105 GLN HB2 2.162 . 2.05 0.28 6.8916e-01 15593 1
1 1 1 105 GLN HB3 2.451 . 2.04 0.29 1.5641e-01 15593 1
1 1 1 105 GLN HG2 2.110 . 2.32 0.29 4.6898e-01 15593 1
1 1 1 105 GLN HG3 2.340 . 2.32 0.29 9.4502e-01 15593 1
1 1 1 105 GLN HE21 6.683 . 7.17 0.46 2.8974e-01 15593 1
1 1 1 105 GLN HE22 7.479 . 7.07 0.49 4.0389e-01 15593 1
1 1 1 105 GLN N 120.428 . 119.92 4.01 8.9919e-01 15593 1
1 1 1 105 GLN NE2 111.126 . 111.81 2.2 7.5587e-01 15593 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 65 GLU ILE 0.35 15593 1
1 1 1 65 GLU CYS 0.34 15593 1
1 1 1 65 GLU GLU 0.26 15593 1
1 1 1 65 GLU LYS 0.02 15593 1
1 1 1 65 GLU MET 0.01 15593 1
1 1 1 105 GLN PRO 0.31 15593 1
1 1 1 105 GLN CYS 0.31 15593 1
1 1 1 105 GLN LYS 0.11 15593 1
1 1 1 105 GLN GLN 0.08 15593 1
1 1 1 105 GLN ARG 0.07 15593 1
1 1 1 105 GLN ILE 0.06 15593 1
1 1 1 105 GLN GLU 0.02 15593 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 15593
_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 15593 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 15593 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 15593 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 15593
_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_