data_AVS_bmrb_pdb_report_11112
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 11112
_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 47 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11112 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 47 TRP C 174.024 . 176.1 1.89 2.7202e-01 11112 1
1 1 1 47 TRP CA 57.177 . 57.71 2.65 8.4060e-01 11112 1
1 1 1 47 TRP CB 32.456 . 30.16 2.19 2.9445e-01 11112 1
1 1 1 47 TRP CD1 124.405 . 126.16 1.76 3.1869e-01 11112 1
1 1 1 47 TRP CE3 120.624 . 120.38 1.5 8.7078e-01 11112 1
1 1 1 47 TRP CZ2 113.473 . 114.19 1.09 5.1067e-01 11112 1
1 1 1 47 TRP CZ3 120.606 . 121.57 1.76 5.8388e-01 11112 1
1 1 1 47 TRP CH2 122.928 . 123.75 1.34 5.3959e-01 11112 1
1 1 1 47 TRP H 7.914 . 8.35 0.84 6.0373e-01 11112 1
1 1 1 47 TRP HA 5.118 . 4.74 0.55 4.9191e-01 11112 1
1 1 1 47 TRP HB2 3.328 . 3.22 0.36 7.6418e-01 11112 1
1 1 1 47 TRP HB3 3.253 . 3.18 0.36 8.3931e-01 11112 1
1 1 1 47 TRP HD1 5.945 S 7.16 0.34 3.5220e-04 11112 1
1 1 1 47 TRP HE1 6.571 A 10.13 0.53 1.8794e-11 11112 1
1 1 1 47 TRP HE3 6.800 . 7.17 1.03 7.1943e-01 11112 1
1 1 1 47 TRP HZ2 6.507 . 7.14 0.89 4.7694e-01 11112 1
1 1 1 47 TRP HZ3 6.567 . 6.68 1.02 9.1179e-01 11112 1
1 1 1 47 TRP HH2 6.508 . 6.82 0.94 7.3995e-01 11112 1
1 1 1 47 TRP N 119.023 . 121.87 4.58 5.3419e-01 11112 1
1 1 1 47 TRP NE1 124.248 . 129.48 2.56 4.0978e-02 11112 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 47 TRP TRP 0.99 11112 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 11112
_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 11112 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 11112 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 11112 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 11112
_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_