data_AVS_bmrb_pdb_report_7127
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 7127
_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
7127 1 1 1 1 26 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HZ3" 0.9924
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
7127 1 1 1 1 26 TRP CA 56.27 . 57.71 2.65 5.8686e-01
7127 1 1 1 1 26 TRP CB 30.68 . 30.16 2.19 8.1231e-01
7127 1 1 1 1 26 TRP CD1 125.29 . 126.16 1.76 6.2108e-01
7127 1 1 1 1 26 TRP CE3 119.87 . 120.38 1.5 7.3386e-01
7127 1 1 1 1 26 TRP CZ2 112.92 . 114.19 1.09 2.4396e-01
7127 1 1 1 1 26 TRP CZ3 121.14 . 121.57 1.76 8.0698e-01
7127 1 1 1 1 26 TRP CH2 122.76 . 123.75 1.34 4.6003e-01
7127 1 1 1 1 26 TRP H 7.75 . 8.35 0.84 4.7505e-01
7127 1 1 1 1 26 TRP HA 4.95 . 4.74 0.55 7.0260e-01
7127 1 1 1 1 26 TRP HB2 2.97 . 3.22 0.36 4.8740e-01
7127 1 1 1 1 26 TRP HB3 3.15 . 3.18 0.36 9.3359e-01
7127 1 1 1 1 26 TRP HD1 6.28 . 7.16 0.34 9.6469e-03
7127 1 1 1 1 26 TRP HE1 6.53 M 10.13 0.53 1.1024e-11
7127 1 1 1 1 26 TRP HE3 6.83 . 7.17 1.03 7.4133e-01
7127 1 1 1 1 26 TRP HZ2 6.27 . 7.14 0.89 3.2831e-01
7127 1 1 1 1 26 TRP HZ3 6.57 . 6.68 1.02 9.1412e-01
7127 1 1 1 1 26 TRP HH2 6.37 . 6.82 0.94 6.3214e-01
7127 1 1 1 1 26 TRP N 118.69 . 121.87 4.58 4.8748e-01
7127 1 1 1 1 26 TRP NE1 126.53 . 129.48 2.56 2.4918e-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
7127 1 1 1 1 26 TRP TRP 0.98
7127 1 1 1 1 26 TRP HIS 0.01
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 7127
_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
7127 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
7127 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
7127 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 7127
_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_