data_AVS_bmrb_pdb_report_16824
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 16824
_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 14 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16824 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 14 TRP C 173.437 . 176.1 1.89 1.5884e-01 16824 1
1 1 1 14 TRP CA 57.320 . 57.71 2.65 8.8300e-01 16824 1
1 1 1 14 TRP CB 31.380 . 30.16 2.19 5.7747e-01 16824 1
1 1 1 14 TRP CD1 124.818 . 126.16 1.76 4.4576e-01 16824 1
1 1 1 14 TRP CZ2 113.000 . 114.19 1.09 2.7495e-01 16824 1
1 1 1 14 TRP CH2 123.200 . 123.75 1.34 6.8148e-01 16824 1
1 1 1 14 TRP H 7.760 . 8.35 0.84 4.8244e-01 16824 1
1 1 1 14 TRP HA 4.309 . 4.74 0.55 4.3325e-01 16824 1
1 1 1 14 TRP HB2 2.607 . 3.22 0.36 8.8610e-02 16824 1
1 1 1 14 TRP HB3 2.353 . 3.18 0.36 2.1606e-02 16824 1
1 1 1 14 TRP HD1 5.715 A 7.16 0.34 2.1377e-05 16824 1
1 1 1 14 TRP HE1 9.400 . 10.13 0.53 1.6840e-01 16824 1
1 1 1 14 TRP HE3 6.510 . 7.17 1.03 5.2167e-01 16824 1
1 1 1 14 TRP HZ2 7.180 . 7.14 0.89 9.6415e-01 16824 1
1 1 1 14 TRP HZ3 6.540 . 6.68 1.02 8.9083e-01 16824 1
1 1 1 14 TRP HH2 6.910 . 6.82 0.94 9.2372e-01 16824 1
1 1 1 14 TRP N 122.550 . 121.87 4.58 8.8197e-01 16824 1
1 1 1 14 TRP NE1 127.338 . 129.48 2.56 4.0275e-01 16824 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 14 TRP TRP 0.99 16824 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 16824
_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 16824 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 16824 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 16824 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 16824
_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_