data_AVS_bmrb_pdb_report_11242
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 11242
_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 54 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11242 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 54 PHE C 168.782 A 175.49 2.13 1.6366e-03 11242 1
1 1 1 54 PHE CA 51.749 . 58.25 2.73 1.7251e-02 11242 1
1 1 1 54 PHE CB 34.636 . 39.95 2.04 9.1901e-03 11242 1
1 1 1 54 PHE CD1 130.297 . 131.38 1.38 4.3258e-01 11242 1
1 1 1 54 PHE CD2 130.297 . 131.33 1.48 4.8519e-01 11242 1
1 1 1 54 PHE CE1 127.763 . 130.48 1.29 3.5187e-02 11242 1
1 1 1 54 PHE CE2 127.763 . 130.6 0.97 3.4474e-03 11242 1
1 1 1 54 PHE CZ 124.974 . 129.11 1.68 1.3820e-02 11242 1
1 1 1 54 PHE H 8.144 . 8.42 0.74 7.0917e-01 11242 1
1 1 1 54 PHE HA 4.688 . 4.62 0.58 9.0667e-01 11242 1
1 1 1 54 PHE HB2 2.176 . 2.99 0.37 2.7807e-02 11242 1
1 1 1 54 PHE HB3 3.147 . 2.97 0.38 6.4137e-01 11242 1
1 1 1 54 PHE HD1 6.609 . 6.91 0.82 7.1356e-01 11242 1
1 1 1 54 PHE HD2 6.609 . 6.89 0.86 7.4386e-01 11242 1
1 1 1 54 PHE HE1 6.692 . 6.95 0.82 7.5304e-01 11242 1
1 1 1 54 PHE HE2 6.692 . 6.94 0.86 7.7306e-01 11242 1
1 1 1 54 PHE HZ 6.576 . 6.92 0.8 6.6720e-01 11242 1
1 1 1 54 PHE N 115.461 . 120.69 4.18 2.1095e-01 11242 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 54 PHE HIS 0.87 11242 1
1 1 1 54 PHE TRP 0.05 11242 1
1 1 1 54 PHE TYR 0.04 11242 1
1 1 1 54 PHE PHE 0.02 11242 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 11242
_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 11242 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 11242 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 11242 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 11242
_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_