data_AVS_bmrb_pdb_report_25712
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 25712
_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 60 VAL Anomalous Consistent Consistent Anomalous Consistent Consistent . . 25712 1
1 1 1 159 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 25712 1
1 1 1 209 LYS Anomalous Indeterminable Consistent Unknown Indeterminable Anomalous . . 25712 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 60 VAL CA 58.159 . 62.49 2.86 1.2994e-01 25712 1
1 1 1 60 VAL H 7.883 . 8.29 0.67 5.4354e-01 25712 1
1 1 1 60 VAL HA 4.318 . 4.19 0.58 8.2533e-01 25712 1
1 1 1 60 VAL HB 3.332 A 1.98 0.32 2.3894e-05 25712 1
1 1 1 60 VAL HG11 0.753 . 0.83 0.26 7.6711e-01 25712 1
1 1 1 60 VAL HG12 0.753 . 0.83 0.26 7.6711e-01 25712 1
1 1 1 60 VAL HG13 0.753 . 0.83 0.26 7.6711e-01 25712 1
1 1 1 60 VAL HG21 0.580 . 0.8 0.28 4.3204e-01 25712 1
1 1 1 60 VAL HG22 0.580 . 0.8 0.28 4.3204e-01 25712 1
1 1 1 60 VAL HG23 0.580 . 0.8 0.28 4.3204e-01 25712 1
1 1 1 60 VAL N 109.975 . 121.14 4.54 1.3923e-02 25712 1
1 1 1 159 HIS C 176.233 . 175.25 1.97 6.1779e-01 25712 1
1 1 1 159 HIS CA 62.362 . 56.52 2.31 1.1439e-02 25712 1
1 1 1 159 HIS CB 33.064 . 30.24 2.07 1.7249e-01 25712 1
1 1 1 159 HIS H 7.894 . 8.24 0.68 6.1088e-01 25712 1
1 1 1 159 HIS HA 4.961 . 4.61 0.43 4.1434e-01 25712 1
1 1 1 159 HIS HB2 2.360 . 3.1 0.36 3.9825e-02 25712 1
1 1 1 159 HIS HB3 3.188 . 3.04 0.38 6.9693e-01 25712 1
1 1 1 159 HIS HD1 3.310 A 8.68 2.62 4.0402e-02 25712 1
1 1 1 159 HIS HD2 6.654 . 7 0.43 4.2102e-01 25712 1
1 1 1 159 HIS HE1 7.671 . 7.95 0.48 5.6107e-01 25712 1
1 1 1 159 HIS N 117.511 . 119.69 4 5.8593e-01 25712 1
1 1 1 209 LYS H 7.627 . 8.19 0.6 3.4807e-01 25712 1
1 1 1 209 LYS HA 4.519 . 4.27 0.44 5.7146e-01 25712 1
1 1 1 209 LYS HB2 1.760 . 1.78 0.25 9.3624e-01 25712 1
1 1 1 209 LYS HB3 2.085 . 1.74 0.27 2.0133e-01 25712 1
1 1 1 209 LYS HG2 1.851 . 1.37 0.26 6.4314e-02 25712 1
1 1 1 209 LYS HG3 1.036 . 1.35 0.28 2.6211e-01 25712 1
1 1 1 209 LYS HD2 1.481 . 1.61 0.22 5.5763e-01 25712 1
1 1 1 209 LYS HZ1 7.016 U . 0 . 25712 1
1 1 1 209 LYS HZ2 7.016 U . 0 . 25712 1
1 1 1 209 LYS HZ3 7.016 U . 0 . 25712 1
1 1 1 209 LYS N 115.918 . 121.05 3.77 1.7343e-01 25712 1
1 1 1 209 LYS NZ 113.117 A 33.81 2.81 0.0000e+00 25712 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 60 VAL TYR 0.11 25712 1
1 1 1 60 VAL PHE 0.11 25712 1
1 1 1 60 VAL CYS 0.11 25712 1
1 1 1 60 VAL TRP 0.09 25712 1
1 1 1 60 VAL SER 0.09 25712 1
1 1 1 60 VAL GLU 0.08 25712 1
1 1 1 60 VAL LYS 0.06 25712 1
1 1 1 60 VAL ARG 0.06 25712 1
1 1 1 60 VAL HIS 0.05 25712 1
1 1 1 60 VAL GLN 0.05 25712 1
1 1 1 60 VAL MET 0.04 25712 1
1 1 1 60 VAL LEU 0.02 25712 1
1 1 1 60 VAL ILE 0.02 25712 1
1 1 1 60 VAL VAL 0.01 25712 1
1 1 1 60 VAL THR 0.01 25712 1
1 1 1 60 VAL ASP 0.01 25712 1
1 1 1 159 HIS VAL 0.45 25712 1
1 1 1 159 HIS PRO 0.22 25712 1
1 1 1 159 HIS CYS 0.21 25712 1
1 1 1 159 HIS TRP 0.02 25712 1
1 1 1 159 HIS LYS 0.02 25712 1
1 1 1 159 HIS ARG 0.01 25712 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 25712
_Software.ID 1
_Software.Name "AutoPeak - validate_assignments"
_Software.Version 2011-12-10
_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
25712
1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 25712 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 25712 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 25712
_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_