data_AVS_bmrb_pdb_report_5175
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 5175
_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
5175 1 1 1 1 14 ARG Anomalous Consistent Consistent Consistent Anomalous Consistent . .
5175 1 1 1 1 16 LEU Anomalous Suspicious Consistent Consistent Anomalous Consistent . .
5175 1 1 1 1 22 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . .
5175 1 1 1 1 37 MET 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
5175 1 1 1 1 14 ARG CA 66.70 M 56.95 2.41 5.2180e-05
5175 1 1 1 1 14 ARG CB 29.62 . 30.66 1.77 5.5682e-01
5175 1 1 1 1 14 ARG H 7.91 . 8.24 0.6 5.8232e-01
5175 1 1 1 1 14 ARG HA 4.17 . 4.27 0.44 8.2021e-01
5175 1 1 1 1 14 ARG HB2 2.01 . 1.79 0.28 4.3204e-01
5175 1 1 1 1 14 ARG HB3 1.79 . 1.78 0.28 9.7151e-01
5175 1 1 1 1 14 ARG HG2 1.61 . 1.58 0.27 9.1153e-01
5175 1 1 1 1 14 ARG HG3 1.57 . 1.58 0.27 9.7046e-01
5175 1 1 1 1 14 ARG HD2 3.05 . 3.13 0.23 7.2797e-01
5175 1 1 1 1 14 ARG N 122.29 . 120.61 3.9 6.6664e-01
5175 1 1 1 1 16 LEU CA 54.48 . 55.65 2.21 5.9652e-01
5175 1 1 1 1 16 LEU CB 30.88 M 42.37 1.86 6.5158e-10
5175 1 1 1 1 16 LEU H 8.30 . 8.22 0.65 9.0205e-01
5175 1 1 1 1 16 LEU HA 4.18 . 4.32 0.47 7.6580e-01
5175 1 1 1 1 16 LEU HB2 1.87 . 1.63 0.34 4.8026e-01
5175 1 1 1 1 16 LEU HB3 1.87 . 1.57 0.36 4.0466e-01
5175 1 1 1 1 16 LEU HG 1.78 . 1.54 0.33 4.6706e-01
5175 1 1 1 1 16 LEU HD1 0.92 . 0.77 0.27 5.7851e-01
5175 1 1 1 1 16 LEU HD2 0.92 . 0.76 0.28 5.6771e-01
5175 1 1 1 1 16 LEU N 121.45 . 121.98 4.07 8.9639e-01
5175 1 1 1 1 22 ILE CA 66.00 . 61.59 2.78 1.1266e-01
5175 1 1 1 1 22 ILE CB 36.83 . 38.58 2.09 4.0241e-01
5175 1 1 1 1 22 ILE H 9.10 . 8.26 0.71 2.3677e-01
5175 1 1 1 1 22 ILE HA 3.26 . 4.2 0.56 9.3236e-02
5175 1 1 1 1 22 ILE HB 2.32 . 1.8 0.31 9.3461e-02
5175 1 1 1 1 22 ILE HG2 1.08 . 0.8 0.29 3.3429e-01
5175 1 1 1 1 22 ILE HG12 2.66 M 1.3 0.4 6.7386e-04
5175 1 1 1 1 22 ILE HG13 2.34 . 1.24 0.4 5.9595e-03
5175 1 1 1 1 22 ILE HD1 1.03 . 0.7 0.3 2.7133e-01
5175 1 1 1 1 22 ILE N 120.98 . 121.6 4.72 8.9549e-01
5175 1 1 1 1 37 MET CA 53.30 . 56.16 2.34 2.2162e-01
5175 1 1 1 1 37 MET CB 31.95 . 32.9 2.23 6.7010e-01
5175 1 1 1 1 37 MET H 7.12 . 8.26 0.6 5.7433e-02
5175 1 1 1 1 37 MET HA 2.60 M 4.39 0.46 9.9707e-05
5175 1 1 1 1 37 MET HB2 1.71 . 2.03 0.38 3.9973e-01
5175 1 1 1 1 37 MET HB3 1.52 . 2.01 0.36 1.7348e-01
5175 1 1 1 1 37 MET HG2 2.12 . 2.44 0.36 3.7406e-01
5175 1 1 1 1 37 MET HG3 2.12 . 2.41 0.4 4.6845e-01
5175 1 1 1 1 37 MET N 121.50 . 120.1 3.88 7.1823e-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
5175 1 1 1 1 14 ARG ILE 0.42
5175 1 1 1 1 14 ARG VAL 0.35
5175 1 1 1 1 14 ARG PRO 0.14
5175 1 1 1 1 14 ARG CYS 0.06
5175 1 1 1 1 14 ARG TRP 0.01
5175 1 1 1 1 16 LEU HIS 0.16
5175 1 1 1 1 16 LEU CYS 0.15
5175 1 1 1 1 16 LEU ARG 0.14
5175 1 1 1 1 16 LEU MET 0.13
5175 1 1 1 1 16 LEU TRP 0.11
5175 1 1 1 1 16 LEU GLN 0.1
5175 1 1 1 1 16 LEU GLU 0.09
5175 1 1 1 1 16 LEU LYS 0.08
5175 1 1 1 1 22 ILE ILE 0.66
5175 1 1 1 1 22 ILE VAL 0.15
5175 1 1 1 1 22 ILE CYS 0.13
5175 1 1 1 1 22 ILE TYR 0.02
5175 1 1 1 1 22 ILE PHE 0.01
5175 1 1 1 1 37 MET CYS 0.21
5175 1 1 1 1 37 MET MET 0.2
5175 1 1 1 1 37 MET HIS 0.13
5175 1 1 1 1 37 MET LYS 0.12
5175 1 1 1 1 37 MET ARG 0.11
5175 1 1 1 1 37 MET TRP 0.08
5175 1 1 1 1 37 MET GLN 0.05
5175 1 1 1 1 37 MET GLU 0.04
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 5175
_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
5175 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
5175 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
5175 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 5175
_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_