data_AVS_bmrb_pdb_report_7083
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 7083
_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
7083 1 1 1 1 79 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . .
7083 1 1 1 1 97 ASN Anomalous Consistent Consistent Anomalous Suspicious 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
7083 1 1 1 1 79 ILE C 170.10 . 175.82 1.95 3.3534e-03
7083 1 1 1 1 79 ILE CA 57.243 . 61.59 2.78 1.1790e-01
7083 1 1 1 1 79 ILE CB 35.925 . 38.58 2.09 2.0397e-01
7083 1 1 1 1 79 ILE H 7.646 . 8.26 0.71 3.8716e-01
7083 1 1 1 1 79 ILE HA 4.333 . 4.2 0.56 8.1227e-01
7083 1 1 1 1 79 ILE HB 0.846 . 1.8 0.31 2.0880e-03
7083 1 1 1 1 79 ILE HG2 -0.630 S 0.8 0.29 8.1795e-07
7083 1 1 1 1 79 ILE HG12 -0.220 S 1.3 0.4 1.4470e-04
7083 1 1 1 1 79 ILE HG13 1.038 . 1.24 0.4 6.1356e-01
7083 1 1 1 1 79 ILE HD1 -1.182 M 0.7 0.3 3.5340e-10
7083 1 1 1 1 79 ILE N 120.00 . 121.6 4.72 7.3462e-01
7083 1 1 1 1 97 ASN C 173.96 . 175.16 1.76 4.9535e-01
7083 1 1 1 1 97 ASN CA 50.700 . 53.43 1.94 1.5936e-01
7083 1 1 1 1 97 ASN CB 32.683 S 38.66 1.78 7.8547e-04
7083 1 1 1 1 97 ASN H 8.667 . 8.37 0.65 6.4773e-01
7083 1 1 1 1 97 ASN HA 3.997 . 4.7 0.39 7.1457e-02
7083 1 1 1 1 97 ASN HB2 2.102 . 2.8 0.34 4.0078e-02
7083 1 1 1 1 97 ASN HB3 -0.090 M 2.78 0.34 3.1416e-17
7083 1 1 1 1 97 ASN HD21 6.571 . 7.27 0.52 1.7887e-01
7083 1 1 1 1 97 ASN HD22 6.474 . 7.2 0.52 1.6267e-01
7083 1 1 1 1 97 ASN N 119.61 . 119.13 4.42 9.1352e-01
7083 1 1 1 1 97 ASN ND2 108.79 . 112.83 2.6 1.2022e-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
7083 1 1 1 1 79 ILE GLU 0.47
7083 1 1 1 1 79 ILE TYR 0.15
7083 1 1 1 1 79 ILE LYS 0.12
7083 1 1 1 1 79 ILE PHE 0.06
7083 1 1 1 1 79 ILE ILE 0.06
7083 1 1 1 1 79 ILE GLN 0.06
7083 1 1 1 1 79 ILE VAL 0.02
7083 1 1 1 1 79 ILE ASN 0.02
7083 1 1 1 1 79 ILE TRP 0.01
7083 1 1 1 1 97 ASN PRO 0.92
7083 1 1 1 1 97 ASN LYS 0.02
7083 1 1 1 1 97 ASN GLN 0.01
7083 1 1 1 1 97 ASN TRP 0.01
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 7083
_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
7083 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
7083 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
7083 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 7083
_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_