data_AVS_bmrb_pdb_report_11097
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 11097
_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 39 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HD1" 0.9930 11097 1
1 1 1 39 TRP . . . . . . "HE1 > HZ3" 0.9924 11097 1
1 1 1 59 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE > HA" 0.9911 11097 1
1 1 1 59 ARG . . . . . . "HD2 > HB2" 0.9950 11097 1
1 1 1 59 ARG . . . . . . "HD3 > HB2" 0.9950 11097 1
1 1 1 59 ARG . . . . . . "HD2 > HB3" 0.9951 11097 1
1 1 1 59 ARG . . . . . . "HD3 > HB3" 0.9958 11097 1
1 1 1 59 ARG . . . . . . "HD2 > HG2" 0.9976 11097 1
1 1 1 59 ARG . . . . . . "HD3 > HG2" 0.9974 11097 1
1 1 1 59 ARG . . . . . . "HD2 > HG3" 0.9983 11097 1
1 1 1 59 ARG . . . . . . "HD3 > HG3" 0.9982 11097 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 39 TRP C 171.851 . 176.1 1.89 2.4567e-02 11097 1
1 1 1 39 TRP CA 56.757 . 57.71 2.65 7.1913e-01 11097 1
1 1 1 39 TRP CB 30.717 . 30.16 2.19 7.9923e-01 11097 1
1 1 1 39 TRP CD1 124.038 . 126.16 1.76 2.2794e-01 11097 1
1 1 1 39 TRP CE3 119.530 . 120.38 1.5 5.7094e-01 11097 1
1 1 1 39 TRP CZ2 116.237 . 114.19 1.09 6.0384e-02 11097 1
1 1 1 39 TRP CZ3 121.100 . 121.57 1.76 7.8943e-01 11097 1
1 1 1 39 TRP CH2 123.350 . 123.75 1.34 7.6532e-01 11097 1
1 1 1 39 TRP H 7.304 . 8.35 0.84 2.1304e-01 11097 1
1 1 1 39 TRP HA 4.919 . 4.74 0.55 7.4484e-01 11097 1
1 1 1 39 TRP HB2 3.456 . 3.22 0.36 5.1211e-01 11097 1
1 1 1 39 TRP HB3 3.046 . 3.18 0.36 7.0973e-01 11097 1
1 1 1 39 TRP HD1 6.286 . 7.16 0.34 1.0153e-02 11097 1
1 1 1 39 TRP HE1 6.109 A 10.13 0.53 3.2792e-14 11097 1
1 1 1 39 TRP HE3 6.916 . 7.17 1.03 8.0522e-01 11097 1
1 1 1 39 TRP HZ2 7.373 . 7.14 0.89 7.9348e-01 11097 1
1 1 1 39 TRP HZ3 6.568 . 6.68 1.02 9.1257e-01 11097 1
1 1 1 39 TRP HH2 6.523 . 6.82 0.94 7.5203e-01 11097 1
1 1 1 39 TRP N 116.546 . 121.87 4.58 2.4505e-01 11097 1
1 1 1 39 TRP NE1 125.297 . 129.48 2.56 1.0226e-01 11097 1
1 1 1 59 ARG C 175.019 . 176.49 2.16 4.9586e-01 11097 1
1 1 1 59 ARG CA 53.053 . 56.95 2.41 1.0588e-01 11097 1
1 1 1 59 ARG CB 33.676 . 30.66 1.77 8.8390e-02 11097 1
1 1 1 59 ARG CG 25.260 . 27.31 1.65 2.1408e-01 11097 1
1 1 1 59 ARG CD 41.595 . 43.1 1.1 1.7125e-01 11097 1
1 1 1 59 ARG H 9.379 . 8.24 0.6 5.7652e-02 11097 1
1 1 1 59 ARG HA 5.866 S 4.27 0.44 2.8643e-04 11097 1
1 1 1 59 ARG HB2 1.169 . 1.79 0.28 2.6565e-02 11097 1
1 1 1 59 ARG HB3 0.976 . 1.78 0.28 4.0862e-03 11097 1
1 1 1 59 ARG HG2 0.726 . 1.58 0.27 1.5617e-03 11097 1
1 1 1 59 ARG HG3 0.937 . 1.58 0.27 1.7243e-02 11097 1
1 1 1 59 ARG HD2 0.281 A 3.13 0.23 3.0749e-35 11097 1
1 1 1 59 ARG HD3 0.159 A 3.13 0.22 1.4702e-41 11097 1
1 1 1 59 ARG HE 5.414 S 7.32 0.52 2.4697e-04 11097 1
1 1 1 59 ARG N 123.623 . 120.61 3.9 4.3978e-01 11097 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 39 TRP TRP 0.98 11097 1
1 1 1 39 TRP HIS 0.01 11097 1
1 1 1 59 ARG LYS 0.87 11097 1
1 1 1 59 ARG ARG 0.1 11097 1
1 1 1 59 ARG GLY 0.01 11097 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 11097
_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 11097 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 11097 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 11097 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 11097
_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_