data_AVS_bmrb_pdb_report_30774
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 30774
_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 1 114 GLY Anomalous Consistent Suspicious Anomalous Consistent Consistent "H > HA3" 0.9991 30774 1
1 1 1 115 ALA Anomalous Consistent Consistent Anomalous Consistent Suspicious . . 30774 1
1 1 2 1 CA UNSUPPORTED . . . . . . . 30774 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 1 114 GLY C 174.5600 . 173.87 1.88 7.1360e-01 30774 1
1 1 1 114 GLY CA 46.0570 . 45.35 1.34 5.9777e-01 30774 1
1 1 1 114 GLY H 7.8680 . 8.33 0.65 4.7723e-01 30774 1
1 1 1 114 GLY HA2 3.9960 . 3.97 0.37 9.4398e-01 30774 1
1 1 1 114 GLY HA3 43.9930 A 3.9 0.37 0.0000e+00 30774 1
1 1 1 114 GLY N 108.5220 . 109.67 3.87 7.6674e-01 30774 1
1 1 1 115 ALA C 178.2900 . 177.74 2.13 7.9624e-01 30774 1
1 1 1 115 ALA CA 53.0900 . 53.14 1.98 9.7985e-01 30774 1
1 1 1 115 ALA CB 18.7700 . 19.01 1.83 8.9566e-01 30774 1
1 1 1 115 ALA H 23.1280 A 8.2 0.6 0.0000e+00 30774 1
1 1 1 115 ALA HA 4.2400 . 4.26 0.44 9.6375e-01 30774 1
1 1 1 115 ALA HB1 1.4100 . 1.35 0.26 8.1749e-01 30774 1
1 1 1 115 ALA HB2 1.4100 . 1.35 0.26 8.1749e-01 30774 1
1 1 1 115 ALA HB3 1.4100 . 1.35 0.26 8.1749e-01 30774 1
1 1 1 115 ALA N 85.3350 S 123.23 3.54 9.6637e-27 30774 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 1 114 GLY GLY 0.88 30774 1
1 1 1 114 GLY LEU 0.06 30774 1
1 1 1 114 GLY CYS 0.03 30774 1
1 1 1 115 ALA ALA 0.79 30774 1
1 1 1 115 ALA MET 0.17 30774 1
1 1 1 115 ALA CYS 0.01 30774 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 30774
_Software.ID 1
_Software.Name "AutoPeak - validate_assignments"
_Software.Version 2011-12-10
_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
30774
1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 30774 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 30774 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 30774
_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_