data_AVS_bmrb_pdb_report_10258
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 10258
_AVS_report.ID 1
_AVS_report.Software_ID 1
_AVS_report.Software_label $AVS
loop_
_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
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
1 1 1 28 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HD1" 0.9930 10258 1
1 1 1 28 TRP . . . . . . "HE1 > HZ3" 0.9924 10258 1
1 1 1 81 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD3 > HB2" 0.9950 10258 1
1 1 1 81 ARG . . . . . . "HD3 > HB3" 0.9958 10258 1
1 1 1 81 ARG . . . . . . "HD3 > HG2" 0.9974 10258 1
1 1 1 81 ARG . . . . . . "HD3 > HG3" 0.9982 10258 1
stop_
loop_
_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
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
1 1 1 28 TRP C 171.555 . 176.1 1.89 1.6183e-02 10258 1
1 1 1 28 TRP CA 55.143 . 57.71 2.65 3.3271e-01 10258 1
1 1 1 28 TRP CB 28.918 . 30.16 2.19 5.7063e-01 10258 1
1 1 1 28 TRP CD1 127.809 . 126.16 1.76 3.4879e-01 10258 1
1 1 1 28 TRP CE3 120.031 . 120.38 1.5 8.1602e-01 10258 1
1 1 1 28 TRP CZ2 114.367 . 114.19 1.09 8.7100e-01 10258 1
1 1 1 28 TRP CZ3 120.540 . 121.57 1.76 5.5839e-01 10258 1
1 1 1 28 TRP CH2 123.572 . 123.75 1.34 8.9432e-01 10258 1
1 1 1 28 TRP H 7.430 . 8.35 0.84 2.7341e-01 10258 1
1 1 1 28 TRP HA 5.212 . 4.74 0.55 3.9079e-01 10258 1
1 1 1 28 TRP HB2 3.542 . 3.22 0.36 3.7108e-01 10258 1
1 1 1 28 TRP HB3 3.335 . 3.18 0.36 6.6679e-01 10258 1
1 1 1 28 TRP HD1 6.958 . 7.16 0.34 5.5243e-01 10258 1
1 1 1 28 TRP HE1 6.142 A 10.13 0.53 5.2911e-14 10258 1
1 1 1 28 TRP HE3 6.791 . 7.17 1.03 7.1290e-01 10258 1
1 1 1 28 TRP HZ2 6.663 . 7.14 0.89 5.9199e-01 10258 1
1 1 1 28 TRP HZ3 6.446 . 6.68 1.02 8.1855e-01 10258 1
1 1 1 28 TRP HH2 6.646 . 6.82 0.94 8.5315e-01 10258 1
1 1 1 28 TRP N 119.703 . 121.87 4.58 6.3611e-01 10258 1
1 1 1 28 TRP NE1 124.525 . 129.48 2.56 5.2923e-02 10258 1
1 1 1 81 ARG C 172.660 . 176.49 2.16 7.6204e-02 10258 1
1 1 1 81 ARG CA 54.295 . 56.95 2.41 2.7061e-01 10258 1
1 1 1 81 ARG CB 33.750 . 30.66 1.77 8.0852e-02 10258 1
1 1 1 81 ARG CG 25.103 . 27.31 1.65 1.8103e-01 10258 1
1 1 1 81 ARG CD 43.208 . 43.1 1.1 9.2179e-01 10258 1
1 1 1 81 ARG H 9.199 . 8.24 0.6 1.0997e-01 10258 1
1 1 1 81 ARG HA 4.951 . 4.27 0.44 1.2169e-01 10258 1
1 1 1 81 ARG HB2 1.456 . 1.79 0.28 2.3293e-01 10258 1
1 1 1 81 ARG HB3 0.693 S 1.78 0.28 1.0354e-04 10258 1
1 1 1 81 ARG HG2 1.565 . 1.58 0.27 9.5570e-01 10258 1
1 1 1 81 ARG HG3 1.132 . 1.58 0.27 9.7064e-02 10258 1
1 1 1 81 ARG HD2 2.490 . 3.13 0.23 5.3924e-03 10258 1
1 1 1 81 ARG HD3 0.675 A 3.13 0.22 6.4649e-29 10258 1
1 1 1 81 ARG HE 5.921 . 7.32 0.52 7.1370e-03 10258 1
1 1 1 81 ARG N 125.225 . 120.61 3.9 2.3668e-01 10258 1
1 1 1 81 ARG NE 83.856 . 89.8 12.83 6.4316e-01 10258 1
stop_
loop_
_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
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
1 1 1 28 TRP TRP 0.56 10258 1
1 1 1 28 TRP CYS 0.38 10258 1
1 1 1 28 TRP HIS 0.04 10258 1
1 1 1 81 ARG CYS 0.45 10258 1
1 1 1 81 ARG LYS 0.31 10258 1
1 1 1 81 ARG ARG 0.13 10258 1
1 1 1 81 ARG GLY 0.09 10258 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 10258
_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.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"Hunter Moseley"
;
Center for Advanced Biotechnology and Medicine
Rutgers University
679 Hoes Lane, Piscataway NJ 08854-5638
;
hunter@cabm.rutgers.edu 10258 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 10258 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 10258 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 10258
_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_