data_AVS_bmrb_pdb_report_4894
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 4894
_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 24 MET Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 4894 1
1 1 1 38 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4894 1
1 1 2 1 GLY UNSUPPORTED . . . . . . . 4894 1
1 1 2 2 GLY UNSUPPORTED . . . . . . . 4894 1
1 1 2 3 ALA UNSUPPORTED . . . . . . . 4894 1
1 1 2 4 CYS UNSUPPORTED . . . . . . . 4894 1
1 1 2 5 ALA UNSUPPORTED . . . . . . . 4894 1
1 1 2 6 GLY UNSUPPORTED . . . . . . . 4894 1
1 1 2 7 CYS UNSUPPORTED . . . . . . . 4894 1
1 1 2 8 U UNSUPPORTED . . . . . . . 4894 1
1 1 2 9 GLY UNSUPPORTED . . . . . . . 4894 1
1 1 2 10 U UNSUPPORTED . . . . . . . 4894 1
1 1 2 11 CYS UNSUPPORTED . . . . . . . 4894 1
1 1 2 12 CYS UNSUPPORTED . . . . . . . 4894 1
1 1 2 13 CYS UNSUPPORTED . . . . . . . 4894 1
1 1 2 14 U UNSUPPORTED . . . . . . . 4894 1
1 1 2 15 U UNSUPPORTED . . . . . . . 4894 1
1 1 2 16 CYS UNSUPPORTED . . . . . . . 4894 1
1 1 2 17 GLY UNSUPPORTED . . . . . . . 4894 1
1 1 2 18 GLY UNSUPPORTED . . . . . . . 4894 1
1 1 2 19 GLY UNSUPPORTED . . . . . . . 4894 1
1 1 2 20 GLY UNSUPPORTED . . . . . . . 4894 1
1 1 2 21 ALA UNSUPPORTED . . . . . . . 4894 1
1 1 2 22 CYS UNSUPPORTED . . . . . . . 4894 1
1 1 2 23 ALA UNSUPPORTED . . . . . . . 4894 1
1 1 2 24 GLY UNSUPPORTED . . . . . . . 4894 1
1 1 2 25 CYS UNSUPPORTED . . . . . . . 4894 1
1 1 2 26 U UNSUPPORTED . . . . . . . 4894 1
1 1 2 27 GLY UNSUPPORTED . . . . . . . 4894 1
1 1 2 28 U UNSUPPORTED . . . . . . . 4894 1
1 1 2 29 CYS UNSUPPORTED . . . . . . . 4894 1
1 1 2 30 CYS UNSUPPORTED . . . . . . . 4894 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 24 MET CA 52.9 . 56.11 2.23 1.5002e-01 4894 1
1 1 1 24 MET CG 16.0 A 32.01 1.24 3.8873e-38 4894 1
1 1 1 24 MET H 8.91 . 8.26 0.6 2.7866e-01 4894 1
1 1 1 24 MET HA 4.72 . 4.41 0.48 5.1839e-01 4894 1
1 1 1 24 MET HB2 1.93 . 2.03 0.34 7.6867e-01 4894 1
1 1 1 24 MET HB3 1.49 . 1.99 0.34 1.4140e-01 4894 1
1 1 1 24 MET HG2 2.48 . 2.42 0.35 8.6389e-01 4894 1
1 1 1 24 MET HG3 2.48 . 2.39 0.38 8.1278e-01 4894 1
1 1 1 24 MET HE1 2.07 . 1.89 0.46 6.9557e-01 4894 1
1 1 1 24 MET HE2 2.07 . 1.89 0.46 6.9557e-01 4894 1
1 1 1 24 MET HE3 2.07 . 1.89 0.46 6.9557e-01 4894 1
1 1 1 24 MET N 117.3 . 120.09 3.57 4.3450e-01 4894 1
1 1 1 38 HIS CA 54.8 . 56.52 2.31 4.5652e-01 4894 1
1 1 1 38 HIS CD2 111.2 A 120.49 3.42 6.6001e-03 4894 1
1 1 1 38 HIS H 7.99 . 8.24 0.68 7.1314e-01 4894 1
1 1 1 38 HIS HD2 7.19 . 7 0.43 6.5859e-01 4894 1
1 1 1 38 HIS N 111.3 . 119.69 4 3.5949e-02 4894 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 24 MET ALA 0.96 4894 1
1 1 1 24 MET CYS 0.02 4894 1
1 1 1 24 MET ILE 0.01 4894 1
1 1 1 38 HIS HIS 0.99 4894 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 4894
_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 4894 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 4894 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 4894 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 4894
_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_