data_AVS_bmrb_pdb_report_11085
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 11085
_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 35 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11085 1
1 1 1 49 GLN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11085 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 35 TRP C 173.798 . 176.1 1.89 2.2323e-01 11085 1
1 1 1 35 TRP CA 54.564 . 57.71 2.65 2.3516e-01 11085 1
1 1 1 35 TRP CB 26.992 . 30.16 2.19 1.4802e-01 11085 1
1 1 1 35 TRP CD1 125.151 . 126.16 1.76 5.6644e-01 11085 1
1 1 1 35 TRP CE3 118.448 . 120.38 1.5 1.9775e-01 11085 1
1 1 1 35 TRP CZ2 111.878 . 114.19 1.09 3.3913e-02 11085 1
1 1 1 35 TRP CZ3 119.574 . 121.57 1.76 2.5676e-01 11085 1
1 1 1 35 TRP CH2 119.555 A 123.75 1.34 1.7445e-03 11085 1
1 1 1 35 TRP H 7.840 . 8.35 0.84 5.4376e-01 11085 1
1 1 1 35 TRP HA 4.357 . 4.74 0.55 4.8620e-01 11085 1
1 1 1 35 TRP HB2 3.388 . 3.22 0.36 6.4074e-01 11085 1
1 1 1 35 TRP HB3 2.853 . 3.18 0.36 3.6370e-01 11085 1
1 1 1 35 TRP HD1 6.852 . 7.16 0.34 3.6500e-01 11085 1
1 1 1 35 TRP HE1 10.188 . 10.13 0.53 9.1286e-01 11085 1
1 1 1 35 TRP HE3 7.467 . 7.17 1.03 7.7308e-01 11085 1
1 1 1 35 TRP HZ2 6.951 . 7.14 0.89 8.3183e-01 11085 1
1 1 1 35 TRP HZ3 6.425 . 6.68 1.02 8.0259e-01 11085 1
1 1 1 35 TRP HH2 6.521 . 6.82 0.94 7.5042e-01 11085 1
1 1 1 35 TRP N 119.677 . 121.87 4.58 6.3207e-01 11085 1
1 1 1 35 TRP NE1 127.272 . 129.48 2.56 3.8841e-01 11085 1
1 1 1 49 GLN C 169.047 A 176.39 1.96 1.7937e-04 11085 1
1 1 1 49 GLN CA 50.572 . 56.62 2.19 5.7511e-03 11085 1
1 1 1 49 GLN CB 27.367 . 29.1 1.97 3.7902e-01 11085 1
1 1 1 49 GLN CG 31.937 . 33.72 1.1 1.0504e-01 11085 1
1 1 1 49 GLN H 7.790 . 8.22 0.62 4.8797e-01 11085 1
1 1 1 49 GLN HA 4.699 . 4.28 0.44 3.4096e-01 11085 1
1 1 1 49 GLN HB2 2.065 . 2.05 0.28 9.5728e-01 11085 1
1 1 1 49 GLN HB3 1.642 . 2.04 0.29 1.6993e-01 11085 1
1 1 1 49 GLN HG2 2.037 . 2.32 0.29 3.2913e-01 11085 1
1 1 1 49 GLN HG3 2.084 . 2.32 0.29 4.1576e-01 11085 1
1 1 1 49 GLN HE21 7.353 . 7.17 0.46 6.9076e-01 11085 1
1 1 1 49 GLN HE22 6.584 . 7.07 0.49 3.2128e-01 11085 1
1 1 1 49 GLN N 119.393 . 119.92 4.01 8.9544e-01 11085 1
1 1 1 49 GLN NE2 111.131 . 111.81 2.2 7.5760e-01 11085 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 35 TRP CYS 0.99 11085 1
1 1 1 49 GLN PRO 0.81 11085 1
1 1 1 49 GLN CYS 0.1 11085 1
1 1 1 49 GLN ARG 0.04 11085 1
1 1 1 49 GLN LYS 0.02 11085 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 11085
_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 11085 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 11085 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 11085 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 11085
_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_