data_AVS_bmrb_pdb_report_4397
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 4397
_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 1 MET Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 4397 1
1 1 1 19 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9994 4397 1
1 1 1 19 LYS . . . . . . "HA > HD2" 0.9988 4397 1
1 1 1 19 LYS . . . . . . "HA > HD3" 0.9997 4397 1
1 1 1 19 LYS . . . . . . "HA > HE2" 0.9935 4397 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 1 MET CA 54.94 . 56.11 2.23 5.9982e-01 4397 1
1 1 1 1 MET CB 32.82 . 32.99 2.24 9.3950e-01 4397 1
1 1 1 1 MET CG 30.63 . 32.01 1.24 2.6575e-01 4397 1
1 1 1 1 MET CE 16.71 . 17.07 1.58 8.1976e-01 4397 1
1 1 1 1 MET HB2 4.07 A 2.03 0.34 1.9732e-09 4397 1
1 1 1 1 MET HB3 2.07 . 1.99 0.34 8.1398e-01 4397 1
1 1 1 1 MET HG2 2.50 . 2.42 0.35 8.1920e-01 4397 1
1 1 1 1 MET HG3 2.43 . 2.39 0.38 9.1617e-01 4397 1
1 1 1 1 MET HE1 2.04 . 1.89 0.46 7.4436e-01 4397 1
1 1 1 1 MET HE2 2.04 . 1.89 0.46 7.4436e-01 4397 1
1 1 1 1 MET HE3 2.04 . 1.89 0.46 7.4436e-01 4397 1
1 1 1 19 LYS CA 57.87 . 56.95 2.2 6.7581e-01 4397 1
1 1 1 19 LYS CB 32.52 . 32.79 1.78 8.7944e-01 4397 1
1 1 1 19 LYS CG 23.81 . 24.89 1.13 3.3920e-01 4397 1
1 1 1 19 LYS CD 29.58 . 28.96 1.08 5.6592e-01 4397 1
1 1 1 19 LYS CE 41.81 . 41.89 0.82 9.2228e-01 4397 1
1 1 1 19 LYS H 7.51 . 8.19 0.6 2.5707e-01 4397 1
1 1 1 19 LYS HA 0.68 A 4.27 0.44 3.3756e-16 4397 1
1 1 1 19 LYS HB2 0.77 S 1.78 0.25 5.3451e-05 4397 1
1 1 1 19 LYS HB3 0.44 S 1.74 0.27 1.4734e-06 4397 1
1 1 1 19 LYS HG2 0.38 S 1.37 0.26 1.4027e-04 4397 1
1 1 1 19 LYS HG3 0.19 S 1.35 0.28 3.4301e-05 4397 1
1 1 1 19 LYS HD2 1.29 . 1.61 0.22 1.4579e-01 4397 1
1 1 1 19 LYS HD3 1.26 . 1.6 0.22 1.2224e-01 4397 1
1 1 1 19 LYS HE2 2.75 . 2.92 0.19 3.7093e-01 4397 1
1 1 1 19 LYS N 117.99 . 121.05 3.77 4.1698e-01 4397 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 1 MET MET 0.47 4397 1
1 1 1 1 MET CYS 0.34 4397 1
1 1 1 1 MET ALA 0.17 4397 1
1 1 1 19 LYS CYS 0.48 4397 1
1 1 1 19 LYS LYS 0.45 4397 1
1 1 1 19 LYS ARG 0.05 4397 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 4397
_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
4397
1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 4397 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 4397 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 4397
_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_