data_AVS_bmrb_pdb_report_6536
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 6536
_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
6536 1 1 1 1 25 ILE Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CG1 > CG2" 0.9944
6536 1 1 1 1 28 ILE Anomalous Suspicious Consistent Consistent Anomalous Consistent . .
6536 1 1 1 1 29 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . .
6536 1 1 1 1 65 TRP Anomalous Suspicious 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
6536 1 1 1 1 25 ILE C 174.249 . 175.82 1.95 4.2045e-01
6536 1 1 1 1 25 ILE CA 62.032 . 61.59 2.78 8.7367e-01
6536 1 1 1 1 25 ILE CB 37.285 . 38.58 2.09 5.3551e-01
6536 1 1 1 1 25 ILE CG1 18.085 S 27.65 2.32 3.7422e-05
6536 1 1 1 1 25 ILE CG2 28.212 M 17.36 1.6 1.1811e-11
6536 1 1 1 1 25 ILE H 8.564 . 8.26 0.71 6.6853e-01
6536 1 1 1 1 25 ILE HA 3.943 . 4.2 0.56 6.4629e-01
6536 1 1 1 1 25 ILE HB 1.746 . 1.8 0.31 8.6171e-01
6536 1 1 1 1 25 ILE HG2 0.989 . 0.8 0.29 5.1458e-01
6536 1 1 1 1 25 ILE HG12 0.830 . 1.3 0.4 2.3999e-01
6536 1 1 1 1 25 ILE HG13 0.830 . 1.24 0.4 3.0536e-01
6536 1 1 1 1 25 ILE HD1 0.817 . 0.7 0.3 6.9654e-01
6536 1 1 1 1 25 ILE N 123.558 . 121.6 4.72 6.7827e-01
6536 1 1 1 1 28 ILE C 174.373 . 175.82 1.95 4.5806e-01
6536 1 1 1 1 28 ILE CB 38.878 . 38.58 2.09 8.8662e-01
6536 1 1 1 1 28 ILE CG2 27.228 M 17.36 1.6 6.9378e-10
6536 1 1 1 1 28 ILE CD1 16.748 . 13.41 1.91 8.0526e-02
6536 1 1 1 1 28 ILE H 8.879 . 8.26 0.71 3.8330e-01
6536 1 1 1 1 28 ILE HA 3.705 . 4.2 0.56 3.7674e-01
6536 1 1 1 1 28 ILE HB 1.130 . 1.8 0.31 3.0673e-02
6536 1 1 1 1 28 ILE HG2 0.862 . 0.8 0.29 8.3071e-01
6536 1 1 1 1 28 ILE HD1 0.284 . 0.7 0.3 1.6554e-01
6536 1 1 1 1 28 ILE N 128.273 . 121.6 4.72 1.5743e-01
6536 1 1 1 1 29 HIS C 176.547 . 175.19 2.14 5.2601e-01
6536 1 1 1 1 29 HIS CB 35.062 . 29.95 2.15 1.7422e-02
6536 1 1 1 1 29 HIS H 7.114 . 8.25 0.74 1.2475e-01
6536 1 1 1 1 29 HIS HA 4.845 . 4.62 0.51 6.5909e-01
6536 1 1 1 1 29 HIS HB2 2.247 . 3.12 0.43 4.2333e-02
6536 1 1 1 1 29 HIS HB3 2.917 . 3.11 0.45 6.6800e-01
6536 1 1 1 1 29 HIS HD1 5.875 M 10.14 3.5 2.2301e-01
6536 1 1 1 1 29 HIS N 111.489 . 119.44 4.52 7.8566e-02
6536 1 1 1 1 65 TRP CA 53.196 . 57.71 2.65 8.8494e-02
6536 1 1 1 1 65 TRP CB 33.209 . 30.16 2.19 1.6385e-01
6536 1 1 1 1 65 TRP CD1 109.304 M 126.16 1.76 9.9641e-22
6536 1 1 1 1 65 TRP CE3 118.956 . 120.38 1.5 3.4245e-01
6536 1 1 1 1 65 TRP H 9.108 . 8.35 0.84 3.6685e-01
6536 1 1 1 1 65 TRP HA 5.421 . 4.74 0.55 2.1565e-01
6536 1 1 1 1 65 TRP HB2 2.925 . 3.22 0.36 4.1253e-01
6536 1 1 1 1 65 TRP HB3 3.116 . 3.18 0.36 8.5890e-01
6536 1 1 1 1 65 TRP HD1 7.361 . 7.16 0.34 5.5440e-01
6536 1 1 1 1 65 TRP HE1 10.415 . 10.13 0.53 5.9076e-01
6536 1 1 1 1 65 TRP HE3 7.065 . 7.17 1.03 9.1880e-01
6536 1 1 1 1 65 TRP N 119.028 . 121.87 4.58 5.3491e-01
6536 1 1 1 1 65 TRP NE1 130.146 . 129.48 2.56 7.9474e-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
6536 1 1 1 1 25 ILE CYS 0.99
6536 1 1 1 1 28 ILE LEU 0.94
6536 1 1 1 1 28 ILE GLY 0.04
6536 1 1 1 1 29 HIS CYS 0.37
6536 1 1 1 1 29 HIS GLU 0.22
6536 1 1 1 1 29 HIS LYS 0.09
6536 1 1 1 1 29 HIS GLN 0.09
6536 1 1 1 1 29 HIS VAL 0.08
6536 1 1 1 1 29 HIS ILE 0.03
6536 1 1 1 1 29 HIS TYR 0.02
6536 1 1 1 1 29 HIS ASN 0.01
6536 1 1 1 1 29 HIS PRO 0.01
6536 1 1 1 1 29 HIS TRP 0.01
6536 1 1 1 1 65 TRP CYS 0.99
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 6536
_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
6536 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
6536 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
6536 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 6536
_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_