data_AVS_bmrb_pdb_report_5779
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 5779
_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
5779 1 1 1 1 31 ASN Anomalous Consistent Consistent Anomalous Consistent Consistent . .
5779 1 1 1 1 92 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE3 > HB2" 0.9970
5779 1 1 1 1 92 LYS . . . . . . "HE3 > HB3" 0.9974
5779 1 1 1 1 92 LYS . . . . . . "HE3 > HG2" 0.9993
5779 1 1 1 1 92 LYS . . . . . . "HE3 > HG3" 0.9993
5779 1 1 1 1 92 LYS . . . . . . "HE3 > HD2" 0.9989
5779 1 1 1 1 92 LYS . . . . . . "HE3 > HD3" 0.9989
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
5779 1 1 1 1 31 ASN C 172.859 . 175.16 1.76 1.9108e-01
5779 1 1 1 1 31 ASN CA 54.953 . 53.43 1.94 4.3242e-01
5779 1 1 1 1 31 ASN CB 41.273 . 38.66 1.78 1.4211e-01
5779 1 1 1 1 31 ASN H 6.932 . 8.37 0.65 2.6945e-02
5779 1 1 1 1 31 ASN HA 4.366 . 4.7 0.39 3.9177e-01
5779 1 1 1 1 31 ASN HB2 0.604 S 2.8 0.34 1.0552e-10
5779 1 1 1 1 31 ASN HB3 0.143 M 2.78 0.34 8.7731e-15
5779 1 1 1 1 31 ASN N 115.967 . 119.13 4.42 4.7423e-01
5779 1 1 1 1 92 LYS C 173.446 . 176.46 2.05 1.4150e-01
5779 1 1 1 1 92 LYS CA 55.22 . 56.84 2.25 4.7153e-01
5779 1 1 1 1 92 LYS CB 36.398 . 32.83 1.88 5.7713e-02
5779 1 1 1 1 92 LYS CG 24.819 . 24.91 1.31 9.4462e-01
5779 1 1 1 1 92 LYS CD 30.572 . 28.78 1.39 1.9733e-01
5779 1 1 1 1 92 LYS CE 41.749 . 41.78 0.98 9.7477e-01
5779 1 1 1 1 92 LYS H 7.973 . 8.22 0.64 6.9954e-01
5779 1 1 1 1 92 LYS HA 5.132 . 4.28 0.45 5.8314e-02
5779 1 1 1 1 92 LYS HB2 1.571 . 1.79 0.25 3.8103e-01
5779 1 1 1 1 92 LYS HB3 1.571 . 1.78 0.26 4.2149e-01
5779 1 1 1 1 92 LYS HG2 1.047 . 1.38 0.27 2.1745e-01
5779 1 1 1 1 92 LYS HG3 1.047 . 1.37 0.29 2.6537e-01
5779 1 1 1 1 92 LYS HD2 1.278 . 1.61 0.25 1.8418e-01
5779 1 1 1 1 92 LYS HD3 1.152 . 1.61 0.25 6.6952e-02
5779 1 1 1 1 92 LYS HE2 2.053 S 2.93 0.2 1.1599e-05
5779 1 1 1 1 92 LYS HE3 1.028 M 2.93 0.2 1.9066e-21
5779 1 1 1 1 92 LYS N 118.684 . 121.16 4.11 5.4689e-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
5779 1 1 1 1 31 ASN ASP 0.26
5779 1 1 1 1 31 ASN LEU 0.22
5779 1 1 1 1 31 ASN LYS 0.17
5779 1 1 1 1 31 ASN PHE 0.11
5779 1 1 1 1 31 ASN TYR 0.09
5779 1 1 1 1 31 ASN ASN 0.07
5779 1 1 1 1 31 ASN ARG 0.05
5779 1 1 1 1 92 LYS ARG 0.46
5779 1 1 1 1 92 LYS LYS 0.41
5779 1 1 1 1 92 LYS MET 0.09
5779 1 1 1 1 92 LYS GLY 0.01
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 5779
_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
5779 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
5779 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
5779 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 5779
_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_