data_AVS_bmrb_pdb_report_5833
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 5833
_AVS_report.ID 1
_AVS_report.Software_ID 1
_AVS_report.Software_label $AVS
loop_
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
_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
5833 1 1 1 1 46 ASN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD22 > HA" 0.9966
5833 1 1 1 1 47 THR Anomalous Consistent Consistent Consistent Anomalous Consistent . .
stop_
loop_
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
_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
5833 1 1 1 1 46 ASN C 174.7 . 175.16 1.76 7.9381e-01
5833 1 1 1 1 46 ASN CA 56.8 . 53.43 1.94 8.2367e-02
5833 1 1 1 1 46 ASN CB 39.3 . 38.66 1.78 7.1918e-01
5833 1 1 1 1 46 ASN H 7.12 . 8.37 0.65 5.4470e-02
5833 1 1 1 1 46 ASN HA 3.70 . 4.7 0.39 1.0344e-02
5833 1 1 1 1 46 ASN HB2 0.84 S 2.8 0.34 8.1800e-09
5833 1 1 1 1 46 ASN HB3 1.75 . 2.78 0.34 2.4503e-03
5833 1 1 1 1 46 ASN HD21 6.65 . 7.27 0.52 2.3314e-01
5833 1 1 1 1 46 ASN HD22 3.05 M 7.2 0.52 1.4542e-15
5833 1 1 1 1 46 ASN N 118.4 . 119.13 4.42 8.6882e-01
5833 1 1 1 1 47 THR C 175.4 . 174.6 1.8 6.5672e-01
5833 1 1 1 1 47 THR CA 69.6 M 62.15 2.72 6.1632e-03
5833 1 1 1 1 47 THR CB 67.4 . 69.64 1.7 1.8762e-01
5833 1 1 1 1 47 THR CG2 21.0 . 21.44 1.39 7.5159e-01
5833 1 1 1 1 47 THR H 8.33 . 8.27 0.62 9.2291e-01
5833 1 1 1 1 47 THR HA 3.75 . 4.48 0.5 1.4429e-01
5833 1 1 1 1 47 THR HB 4.49 . 4.17 0.37 3.8711e-01
5833 1 1 1 1 47 THR HG2 1.22 . 1.16 0.28 8.3032e-01
5833 1 1 1 1 47 THR N 117.6 . 115.7 5.05 7.0674e-01
stop_
loop_
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
_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
5833 1 1 1 1 46 ASN TYR 0.24
5833 1 1 1 1 46 ASN PHE 0.22
5833 1 1 1 1 46 ASN CYS 0.2
5833 1 1 1 1 46 ASN ASP 0.1
5833 1 1 1 1 46 ASN LEU 0.06
5833 1 1 1 1 46 ASN ILE 0.05
5833 1 1 1 1 46 ASN ASN 0.05
5833 1 1 1 1 46 ASN GLU 0.02
5833 1 1 1 1 46 ASN LYS 0.01
5833 1 1 1 1 47 THR THR 0.92
5833 1 1 1 1 47 THR CYS 0.07
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 5833
_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.Entry_ID
_Vendor.Software_ID
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
5833 1 "Hunter Moseley"
;
Center for Advanced Biotechnology and Medicine
Rutgers University
679 Hoes Lane, Piscataway NJ 08854-5638
;
hunter@cabm.rutgers.edu
stop_
loop_
_Task.Entry_ID
_Task.Software_ID
_Task.Task
5833 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
5833 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 5833
_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_