data_AVS_bmrb_pdb_report_5204
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 5204
_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
5204 1 1 1 1 57 TRP 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
5204 1 1 1 1 57 TRP CA 59.2 . 57.71 2.65 5.7394e-01
5204 1 1 1 1 57 TRP CB 28.0 . 30.16 2.19 3.2399e-01
5204 1 1 1 1 57 TRP CD1 126.3 . 126.16 1.76 9.3660e-01
5204 1 1 1 1 57 TRP CE3 119.6 . 120.38 1.5 6.0306e-01
5204 1 1 1 1 57 TRP CZ2 113.2 . 114.19 1.09 3.6374e-01
5204 1 1 1 1 57 TRP CZ3 121.2 . 121.57 1.76 8.3349e-01
5204 1 1 1 1 57 TRP CH2 123.3 . 123.75 1.34 7.3701e-01
5204 1 1 1 1 57 TRP H 9.01 . 8.35 0.84 4.3204e-01
5204 1 1 1 1 57 TRP HA 3.91 . 4.74 0.55 1.3128e-01
5204 1 1 1 1 57 TRP HB2 2.66 . 3.22 0.36 1.1981e-01
5204 1 1 1 1 57 TRP HB3 1.63 S 3.18 0.36 1.6657e-05
5204 1 1 1 1 57 TRP HD1 5.67 M 7.16 0.34 1.1740e-05
5204 1 1 1 1 57 TRP HE1 9.95 . 10.13 0.53 7.3414e-01
5204 1 1 1 1 57 TRP HE3 6.99 . 7.17 1.03 8.6127e-01
5204 1 1 1 1 57 TRP HZ2 7.11 . 7.14 0.89 9.7311e-01
5204 1 1 1 1 57 TRP HZ3 6.89 . 6.68 1.02 8.3688e-01
5204 1 1 1 1 57 TRP HH2 6.84 . 6.82 0.94 9.8303e-01
5204 1 1 1 1 57 TRP N 128.0 . 121.87 4.58 1.8076e-01
5204 1 1 1 1 57 TRP NE1 130.0 . 129.48 2.56 8.3904e-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
5204 1 1 1 1 57 TRP TRP 0.98
5204 1 1 1 1 57 TRP HIS 0.01
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 5204
_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
5204 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
5204 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
5204 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 5204
_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_