data_AVS_bmrb_pdb_report_26059
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 26059
_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 29 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 26059 1
1 1 1 78 GLU Anomalous Suspicious Suspicious Anomalous Suspicious Consistent "CG > CB" 0.9917 26059 1
1 1 1 114 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 26059 1
1 1 2 7 ALY UNSUPPORTED . . . . . . . 26059 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 29 GLU C 176.2000 . 176.87 1.95 7.3115e-01 26059 1
1 1 1 29 GLU CA 57.2500 . 57.32 2.09 9.7328e-01 26059 1
1 1 1 29 GLU CB 28.1700 . 30.01 1.72 2.8472e-01 26059 1
1 1 1 29 GLU CG 35.8000 . 36.11 1.19 7.9447e-01 26059 1
1 1 1 29 GLU H 7.9900 . 8.33 0.59 5.6443e-01 26059 1
1 1 1 29 GLU HA 3.9200 . 4.25 0.41 4.2089e-01 26059 1
1 1 1 29 GLU HB2 0.2900 A 2.02 0.21 1.7497e-16 26059 1
1 1 1 29 GLU HB3 1.3700 . 1.99 0.23 7.0251e-03 26059 1
1 1 1 29 GLU HG2 1.9200 . 2.27 0.21 9.5581e-02 26059 1
1 1 1 29 GLU HG3 2.0600 . 2.25 0.22 3.8779e-01 26059 1
1 1 1 29 GLU N 116.8000 . 120.67 3.48 2.6611e-01 26059 1
1 1 1 78 GLU C 175.4000 . 176.87 1.95 4.5094e-01 26059 1
1 1 1 78 GLU CA 54.0000 . 57.32 2.09 1.1217e-01 26059 1
1 1 1 78 GLU CB 37.1000 S 30.01 1.72 3.7545e-05 26059 1
1 1 1 78 GLU CG 36.7000 . 36.11 1.19 6.2004e-01 26059 1
1 1 1 78 GLU H 7.8700 . 8.33 0.59 4.3559e-01 26059 1
1 1 1 78 GLU HA 4.4500 . 4.25 0.41 6.2569e-01 26059 1
1 1 1 78 GLU HB2 -0.6820 A 2.02 0.21 6.9330e-38 26059 1
1 1 1 78 GLU HB3 1.2700 . 1.99 0.23 1.7455e-03 26059 1
1 1 1 78 GLU HG2 1.5300 S 2.27 0.21 4.2539e-04 26059 1
1 1 1 78 GLU HG3 1.8000 . 2.25 0.22 4.0810e-02 26059 1
1 1 1 78 GLU N 126.1800 . 120.67 3.48 1.1335e-01 26059 1
1 1 1 114 HIS CA 54.7700 . 56.52 2.31 4.4871e-01 26059 1
1 1 1 114 HIS CB 30.5900 . 30.24 2.07 8.6573e-01 26059 1
1 1 1 114 HIS CD2 110.5800 A 120.49 3.42 3.7596e-03 26059 1
1 1 1 114 HIS H 7.9340 . 8.24 0.68 6.5271e-01 26059 1
1 1 1 114 HIS HA 4.9060 . 4.61 0.43 4.9122e-01 26059 1
1 1 1 114 HIS HB2 3.1400 . 3.1 0.36 9.1153e-01 26059 1
1 1 1 114 HIS HB3 3.2870 . 3.04 0.38 5.1569e-01 26059 1
1 1 1 114 HIS HD2 6.8900 . 7 0.43 7.9809e-01 26059 1
1 1 1 114 HIS N 120.8900 . 119.69 4 7.6418e-01 26059 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 29 GLU CYS 0.33 26059 1
1 1 1 29 GLU GLU 0.3 26059 1
1 1 1 29 GLU LYS 0.13 26059 1
1 1 1 29 GLU GLN 0.11 26059 1
1 1 1 29 GLU ILE 0.08 26059 1
1 1 1 29 GLU ARG 0.01 26059 1
1 1 1 78 GLU CYS 0.99 26059 1
1 1 1 114 HIS TRP 0.55 26059 1
1 1 1 114 HIS CYS 0.41 26059 1
1 1 1 114 HIS HIS 0.02 26059 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 26059
_Software.ID 1
_Software.Name "AutoPeak - validate_assignments"
_Software.Version 2011-12-10
_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
26059
1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 26059 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 26059 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 26059
_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_