data_AVS_bmrb_pdb_report_6269
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 6269
_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
6269 1 1 1 1 16 MET Anomalous Consistent Consistent Consistent Consistent Anomalous . .
6269 1 1 1 1 32 TRP Anomalous Consistent Consistent Suspicious Consistent Anomalous . .
6269 1 1 1 1 65 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
6269 1 1 1 1 16 MET CA 54.1 . 56.16 2.34 3.7867e-01
6269 1 1 1 1 16 MET CB 31.7 . 32.9 2.23 5.9050e-01
6269 1 1 1 1 16 MET CG 33.0 . 32.07 1.45 5.2128e-01
6269 1 1 1 1 16 MET CE 18.1 . 17.21 3.42 7.9468e-01
6269 1 1 1 1 16 MET H 9.14 . 8.26 0.6 1.4247e-01
6269 1 1 1 1 16 MET HA 4.72 . 4.39 0.46 4.7313e-01
6269 1 1 1 1 16 MET HB2 2.07 . 2.03 0.38 9.1617e-01
6269 1 1 1 1 16 MET HB3 2.06 . 2.01 0.36 8.8954e-01
6269 1 1 1 1 16 MET HG2 2.77 . 2.44 0.36 3.5932e-01
6269 1 1 1 1 16 MET HG3 2.69 . 2.41 0.4 4.8393e-01
6269 1 1 1 1 16 MET HE 2.11 . 1.86 0.47 5.9478e-01
6269 1 1 1 1 16 MET N 132.5 M 120.1 3.88 1.3941e-03
6269 1 1 1 1 32 TRP CA 58.7 . 57.71 2.65 7.0871e-01
6269 1 1 1 1 32 TRP CB 28.9 . 30.16 2.19 5.6506e-01
6269 1 1 1 1 32 TRP CD1 129.5 . 126.16 1.76 5.7732e-02
6269 1 1 1 1 32 TRP CE3 120.6 . 120.38 1.5 8.8340e-01
6269 1 1 1 1 32 TRP CZ2 115.7 . 114.19 1.09 1.6595e-01
6269 1 1 1 1 32 TRP CZ3 120.6 . 121.57 1.76 5.8154e-01
6269 1 1 1 1 32 TRP CH2 124.6 . 123.75 1.34 5.2587e-01
6269 1 1 1 1 32 TRP H 8.85 . 8.35 0.84 5.5168e-01
6269 1 1 1 1 32 TRP HA 4.67 . 4.74 0.55 8.9872e-01
6269 1 1 1 1 32 TRP HB2 3.19 . 3.22 0.36 9.3359e-01
6269 1 1 1 1 32 TRP HB3 3.19 . 3.18 0.36 9.7784e-01
6269 1 1 1 1 32 TRP HD1 5.94 S 7.16 0.34 3.3292e-04
6269 1 1 1 1 32 TRP HE1 10.49 . 10.13 0.53 4.9698e-01
6269 1 1 1 1 32 TRP HE3 7.41 . 7.17 1.03 8.1575e-01
6269 1 1 1 1 32 TRP HZ2 7.56 . 7.14 0.89 6.3699e-01
6269 1 1 1 1 32 TRP HZ3 6.62 . 6.68 1.02 9.5309e-01
6269 1 1 1 1 32 TRP HH2 7.12 . 6.82 0.94 7.4961e-01
6269 1 1 1 1 32 TRP N 122.3 . 121.87 4.58 9.2520e-01
6269 1 1 1 1 32 TRP NE1 139.2 M 129.48 2.56 1.4653e-04
6269 1 1 1 1 65 THR CA 69.2 M 62.15 2.72 9.5444e-03
6269 1 1 1 1 65 THR CB 67.6 . 69.64 1.7 2.3014e-01
6269 1 1 1 1 65 THR CG2 22.6 . 21.44 1.39 4.0398e-01
6269 1 1 1 1 65 THR H 8.41 . 8.27 0.62 8.2135e-01
6269 1 1 1 1 65 THR HA 3.80 . 4.48 0.5 1.7383e-01
6269 1 1 1 1 65 THR HB 4.33 . 4.17 0.37 6.6543e-01
6269 1 1 1 1 65 THR HG1 5.91 . 4.4 1.92 4.3160e-01
6269 1 1 1 1 65 THR HG2 1.46 . 1.16 0.28 2.8398e-01
6269 1 1 1 1 65 THR N 120.1 . 115.7 5.05 3.8360e-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
6269 1 1 1 1 16 MET ALA 0.36
6269 1 1 1 1 16 MET MET 0.36
6269 1 1 1 1 16 MET CYS 0.27
6269 1 1 1 1 32 TRP CYS 0.56
6269 1 1 1 1 32 TRP TRP 0.28
6269 1 1 1 1 32 TRP HIS 0.14
6269 1 1 1 1 65 THR THR 0.91
6269 1 1 1 1 65 THR CYS 0.08
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 6269
_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
6269 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
6269 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
6269 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 6269
_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_