data_AVS_bmrb_pdb_report_11101
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 11101
_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 15 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11101 1
1 1 1 48 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11101 1
1 1 1 82 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11101 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 15 GLU C 175.823 . 176.93 2.11 5.9983e-01 11101 1
1 1 1 15 GLU CA 53.672 . 57.42 2.19 8.7004e-02 11101 1
1 1 1 15 GLU CB 31.578 . 30.07 1.84 4.1246e-01 11101 1
1 1 1 15 GLU CG 34.219 . 36.01 1.51 2.3559e-01 11101 1
1 1 1 15 GLU H 8.213 . 8.34 0.61 8.3508e-01 11101 1
1 1 1 15 GLU HA 4.688 . 4.26 0.43 3.1957e-01 11101 1
1 1 1 15 GLU HB2 0.889 S 2.04 0.22 1.6785e-07 11101 1
1 1 1 15 GLU HB3 0.730 S 2.04 0.23 1.2290e-08 11101 1
1 1 1 15 GLU HG2 1.274 S 2.31 0.21 8.0838e-07 11101 1
1 1 1 15 GLU HG3 1.053 A 2.31 0.21 2.1544e-09 11101 1
1 1 1 15 GLU N 117.254 . 120.68 3.68 3.5187e-01 11101 1
1 1 1 48 HIS C 180.332 A 175.19 2.14 1.6270e-02 11101 1
1 1 1 48 HIS CA 59.247 . 56.37 2.4 2.3063e-01 11101 1
1 1 1 48 HIS CB 30.623 . 29.95 2.15 7.5426e-01 11101 1
1 1 1 48 HIS CD2 120.110 . 119.84 3.3 9.3479e-01 11101 1
1 1 1 48 HIS H 9.368 . 8.25 0.74 1.3084e-01 11101 1
1 1 1 48 HIS HA 4.634 . 4.62 0.51 9.7810e-01 11101 1
1 1 1 48 HIS HB2 3.395 . 3.12 0.43 5.2248e-01 11101 1
1 1 1 48 HIS HB3 3.032 . 3.11 0.45 8.6239e-01 11101 1
1 1 1 48 HIS HD2 7.282 . 7.08 0.5 6.8621e-01 11101 1
1 1 1 48 HIS N 127.152 . 119.44 4.52 8.7972e-02 11101 1
1 1 1 82 MET C 180.212 . 176.3 2.13 6.6266e-02 11101 1
1 1 1 82 MET CA 59.349 . 56.16 2.34 1.7294e-01 11101 1
1 1 1 82 MET CB 30.188 . 32.9 2.23 2.2393e-01 11101 1
1 1 1 82 MET CG 32.422 . 32.07 1.45 8.0819e-01 11101 1
1 1 1 82 MET CE 16.966 . 17.21 3.42 9.4312e-01 11101 1
1 1 1 82 MET H 10.417 A 8.26 0.6 3.2439e-04 11101 1
1 1 1 82 MET HA 4.219 . 4.39 0.46 7.1009e-01 11101 1
1 1 1 82 MET HB2 2.091 . 2.03 0.38 8.7247e-01 11101 1
1 1 1 82 MET HB3 2.027 . 2.01 0.36 9.6234e-01 11101 1
1 1 1 82 MET HG2 2.693 . 2.44 0.36 4.8219e-01 11101 1
1 1 1 82 MET HG3 2.466 . 2.41 0.4 8.8866e-01 11101 1
1 1 1 82 MET HE1 2.089 . 1.86 0.47 6.2609e-01 11101 1
1 1 1 82 MET HE2 2.089 . 1.86 0.47 6.2609e-01 11101 1
1 1 1 82 MET HE3 2.089 . 1.86 0.47 6.2609e-01 11101 1
1 1 1 82 MET N 126.894 . 120.1 3.88 7.9941e-02 11101 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 15 GLU MET 0.37 11101 1
1 1 1 15 GLU CYS 0.3 11101 1
1 1 1 15 GLU GLN 0.17 11101 1
1 1 1 15 GLU GLU 0.09 11101 1
1 1 1 15 GLU LYS 0.04 11101 1
1 1 1 48 HIS TRP 0.39 11101 1
1 1 1 48 HIS CYS 0.31 11101 1
1 1 1 48 HIS HIS 0.28 11101 1
1 1 1 82 MET CYS 0.6 11101 1
1 1 1 82 MET MET 0.36 11101 1
1 1 1 82 MET ILE 0.02 11101 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 11101
_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 11101 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 11101 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 11101 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 11101
_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_