data_AVS_bmrb_pdb_report_16569
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 16569
_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 45 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE2 > HB3" 0.9957 16569 1
1 1 1 45 LYS . . . . . . "HE3 > HB3" 0.9974 16569 1
1 1 1 52 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16569 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 45 LYS C 174.617 . 176.46 2.05 3.6864e-01 16569 1
1 1 1 45 LYS CA 54.480 . 56.84 2.25 2.9423e-01 16569 1
1 1 1 45 LYS CB 37.259 . 32.83 1.88 1.8480e-02 16569 1
1 1 1 45 LYS CG 25.620 . 24.91 1.31 5.8783e-01 16569 1
1 1 1 45 LYS CD 27.631 . 28.78 1.39 4.0845e-01 16569 1
1 1 1 45 LYS CE 41.777 . 41.78 0.98 9.9756e-01 16569 1
1 1 1 45 LYS H 6.654 . 8.22 0.64 1.4410e-02 16569 1
1 1 1 45 LYS HA 4.590 . 4.28 0.45 4.9089e-01 16569 1
1 1 1 45 LYS HB2 0.976 . 1.79 0.25 1.1299e-03 16569 1
1 1 1 45 LYS HB3 1.752 . 1.78 0.26 9.1424e-01 16569 1
1 1 1 45 LYS HG2 0.979 . 1.38 0.27 1.3749e-01 16569 1
1 1 1 45 LYS HG3 0.745 . 1.37 0.29 3.1148e-02 16569 1
1 1 1 45 LYS HD2 0.402 S 1.61 0.25 1.3517e-06 16569 1
1 1 1 45 LYS HD3 0.202 A 1.61 0.25 1.7813e-08 16569 1
1 1 1 45 LYS HE2 1.675 S 2.93 0.2 3.4963e-10 16569 1
1 1 1 45 LYS HE3 1.675 S 2.93 0.2 3.4963e-10 16569 1
1 1 1 45 LYS N 115.574 . 121.16 4.11 1.7411e-01 16569 1
1 1 1 52 LEU C 177.196 . 176.97 2.09 9.1389e-01 16569 1
1 1 1 52 LEU CA 53.123 . 55.65 2.21 2.5286e-01 16569 1
1 1 1 52 LEU CB 44.533 . 42.37 1.86 2.4487e-01 16569 1
1 1 1 52 LEU CG 26.291 . 26.77 1.25 7.0157e-01 16569 1
1 1 1 52 LEU CD1 23.910 . 24.73 1.71 6.3156e-01 16569 1
1 1 1 52 LEU CD2 23.214 . 24.1 1.78 6.1866e-01 16569 1
1 1 1 52 LEU H 8.962 . 8.22 0.65 2.5365e-01 16569 1
1 1 1 52 LEU HA 4.410 . 4.32 0.47 8.4814e-01 16569 1
1 1 1 52 LEU HB2 0.441 S 1.63 0.34 4.7042e-04 16569 1
1 1 1 52 LEU HB3 0.759 . 1.57 0.36 2.4273e-02 16569 1
1 1 1 52 LEU HG 0.761 . 1.54 0.33 1.8245e-02 16569 1
1 1 1 52 LEU HD11 -1.267 A 0.77 0.27 4.5422e-14 16569 1
1 1 1 52 LEU HD12 -1.267 A 0.77 0.27 4.5422e-14 16569 1
1 1 1 52 LEU HD13 -1.267 A 0.77 0.27 4.5422e-14 16569 1
1 1 1 52 LEU HD21 0.277 . 0.76 0.28 8.4528e-02 16569 1
1 1 1 52 LEU HD22 0.277 . 0.76 0.28 8.4528e-02 16569 1
1 1 1 52 LEU HD23 0.277 . 0.76 0.28 8.4528e-02 16569 1
1 1 1 52 LEU N 123.075 . 121.98 4.07 7.8790e-01 16569 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 45 LYS LYS 0.49 16569 1
1 1 1 45 LYS ARG 0.46 16569 1
1 1 1 45 LYS GLY 0.03 16569 1
1 1 1 52 LEU LEU 0.5 16569 1
1 1 1 52 LEU GLY 0.44 16569 1
1 1 1 52 LEU ALA 0.05 16569 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 16569
_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 16569 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 16569 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 16569 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 16569
_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_