data_AVS_bmrb_pdb_report_6558
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 6558
_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
6558 1 1 1 1 3 ARG Anomalous Consistent Consistent Duplicate Consistent Anomalous . .
6558 1 1 1 1 4 ARG Anomalous Consistent Consistent Duplicate Consistent Anomalous . .
6558 1 1 1 1 28 ASN Anomalous Consistent Consistent Anomalous Consistent 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
6558 1 1 1 1 3 ARG CA 56.418 . 56.95 2.41 8.2529e-01
6558 1 1 1 1 3 ARG CB 30.831 . 30.66 1.77 9.2304e-01
6558 1 1 1 1 3 ARG CG 27.149 . 27.31 1.65 9.2227e-01
6558 1 1 1 1 3 ARG CD 43.381 . 43.1 1.1 7.9837e-01
6558 1 1 1 1 3 ARG H 8.531 . 8.24 0.6 6.2768e-01
6558 1 1 1 1 3 ARG HA 4.343 D 4.27 0.44 8.6823e-01
6558 1 1 1 1 3 ARG HB2 1.839 D 1.79 0.28 8.6108e-01
6558 1 1 1 1 3 ARG HB3 1.772 D 1.78 0.28 9.7721e-01
6558 1 1 1 1 3 ARG HG2 1.630 D 1.58 0.27 8.5308e-01
6558 1 1 1 1 3 ARG HD2 3.191 D 3.13 0.23 7.9084e-01
6558 1 1 1 1 3 ARG HE 7.164 . 7.32 0.52 7.6418e-01
6558 1 1 1 1 3 ARG N 123.495 . 120.61 3.9 4.5946e-01
6558 1 1 1 1 3 ARG NE 134.337 M 89.8 12.83 5.1791e-04
6558 1 1 1 1 4 ARG CA 56.112 . 56.95 2.41 7.2805e-01
6558 1 1 1 1 4 ARG CB 30.730 . 30.66 1.77 9.6845e-01
6558 1 1 1 1 4 ARG CG 27.149 . 27.31 1.65 9.2227e-01
6558 1 1 1 1 4 ARG CD 43.381 . 43.1 1.1 7.9837e-01
6558 1 1 1 1 4 ARG H 8.432 . 8.24 0.6 7.4897e-01
6558 1 1 1 1 4 ARG HA 4.309 D 4.27 0.44 9.2937e-01
6558 1 1 1 1 4 ARG HB2 1.829 D 1.79 0.28 8.8922e-01
6558 1 1 1 1 4 ARG HB3 1.749 D 1.78 0.28 9.1184e-01
6558 1 1 1 1 4 ARG HG2 1.631 D 1.58 0.27 8.5018e-01
6558 1 1 1 1 4 ARG HD2 3.187 D 3.13 0.23 8.0427e-01
6558 1 1 1 1 4 ARG HE 7.164 . 7.32 0.52 7.6418e-01
6558 1 1 1 1 4 ARG N 123.215 . 120.61 3.9 5.0417e-01
6558 1 1 1 1 4 ARG NE 134.337 M 89.8 12.83 5.1791e-04
6558 1 1 1 1 28 ASN CA 51.545 . 53.43 1.94 3.3123e-01
6558 1 1 1 1 28 ASN CB 38.132 . 38.66 1.78 7.6675e-01
6558 1 1 1 1 28 ASN H 8.205 . 8.37 0.65 7.9961e-01
6558 1 1 1 1 28 ASN HA 4.418 D 4.7 0.39 4.6963e-01
6558 1 1 1 1 28 ASN HB2 2.275 D 2.8 0.34 1.2256e-01
6558 1 1 1 1 28 ASN HB3 0.101 M 2.78 0.34 3.2893e-15
6558 1 1 1 1 28 ASN HD21 6.662 . 7.27 0.52 2.4231e-01
6558 1 1 1 1 28 ASN N 130.256 . 119.13 4.42 1.1829e-02
6558 1 1 1 1 28 ASN ND2 111.696 . 112.83 2.6 6.6272e-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
6558 1 1 1 1 3 ARG ARG 0.69
6558 1 1 1 1 3 ARG LYS 0.18
6558 1 1 1 1 3 ARG GLY 0.11
6558 1 1 1 1 4 ARG ARG 0.7
6558 1 1 1 1 4 ARG LYS 0.17
6558 1 1 1 1 4 ARG GLY 0.12
6558 1 1 1 1 28 ASN ASN 0.77
6558 1 1 1 1 28 ASN ASP 0.14
6558 1 1 1 1 28 ASN TYR 0.05
6558 1 1 1 1 28 ASN GLU 0.01
6558 1 1 1 1 28 ASN MET 0.01
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 6558
_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
6558 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
6558 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
6558 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 6558
_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_