data_AVS_bmrb_pdb_report_7182
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 7182
_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
7182 1 1 1 1 16 CYS Anomalous Consistent Consistent Consistent Anomalous Consistent . .
7182 1 1 1 1 26 GLN Anomalous Consistent Consistent Consistent Anomalous Consistent . .
7182 1 1 1 1 37 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . .
7182 1 1 1 1 105 THR Anomalous Consistent Suspicious Consistent Anomalous Consistent "C > CB" 1.0000
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
7182 1 1 1 1 16 CYS C 168.486 M 174.78 1.99 1.5625e-03
7182 1 1 1 1 16 CYS CA 55.961 . 57.43 3.41 6.6662e-01
7182 1 1 1 1 16 CYS CB 31.407 . 34.15 6.77 6.8535e-01
7182 1 1 1 1 16 CYS H 8.806 . 8.42 0.66 5.5865e-01
7182 1 1 1 1 16 CYS HA 5.279 . 4.73 0.57 3.3547e-01
7182 1 1 1 1 16 CYS HB2 3.151 . 2.95 0.43 6.4018e-01
7182 1 1 1 1 16 CYS HB3 2.808 . 2.98 0.45 7.0230e-01
7182 1 1 1 1 16 CYS N 114.301 . 119.95 4.79 2.3827e-01
7182 1 1 1 1 26 GLN C 169.772 M 176.39 1.96 7.3406e-04
7182 1 1 1 1 26 GLN CA 57.099 . 56.62 2.19 8.2687e-01
7182 1 1 1 1 26 GLN CB 27.023 . 29.1 1.97 2.9174e-01
7182 1 1 1 1 26 GLN CG 33.680 . 33.72 1.1 9.7099e-01
7182 1 1 1 1 26 GLN H 8.815 . 8.22 0.62 3.3722e-01
7182 1 1 1 1 26 GLN HA 3.770 . 4.28 0.44 2.4642e-01
7182 1 1 1 1 26 GLN HB2 2.135 . 2.05 0.28 7.6145e-01
7182 1 1 1 1 26 GLN HG2 2.400 . 2.32 0.29 7.8265e-01
7182 1 1 1 1 26 GLN HE21 7.386 . 7.17 0.46 6.3867e-01
7182 1 1 1 1 26 GLN HE22 6.934 . 7.07 0.49 7.8136e-01
7182 1 1 1 1 26 GLN N 118.446 . 119.92 4.01 7.1319e-01
7182 1 1 1 1 26 GLN NE2 112.086 . 111.81 2.2 9.0016e-01
7182 1 1 1 1 37 PHE C 175.322 . 175.49 2.13 9.3713e-01
7182 1 1 1 1 37 PHE CA 56.153 . 58.25 2.73 4.4241e-01
7182 1 1 1 1 37 PHE CB 37.907 . 39.95 2.04 3.1660e-01
7182 1 1 1 1 37 PHE CD1 134.260 M 131.38 1.38 3.6892e-02
7182 1 1 1 1 37 PHE CD2 134.260 . 131.33 1.48 4.7734e-02
7182 1 1 1 1 37 PHE H 8.597 . 8.42 0.74 8.1096e-01
7182 1 1 1 1 37 PHE HA 4.766 . 4.62 0.58 8.0125e-01
7182 1 1 1 1 37 PHE HB2 3.507 . 2.99 0.37 1.6232e-01
7182 1 1 1 1 37 PHE HB3 2.665 . 2.97 0.38 4.2219e-01
7182 1 1 1 1 37 PHE HD1 6.957 . 6.91 0.82 9.5429e-01
7182 1 1 1 1 37 PHE HE1 6.722 . 6.95 0.82 7.8097e-01
7182 1 1 1 1 37 PHE HZ 5.669 . 6.92 0.8 1.1788e-01
7182 1 1 1 1 37 PHE N 125.673 . 120.69 4.18 2.3322e-01
7182 1 1 1 1 105 THR C 61.784 M 174.6 1.8 0.0000e+00
7182 1 1 1 1 105 THR CA 61.490 . 62.15 2.72 8.0828e-01
7182 1 1 1 1 105 THR CB 69.667 . 69.64 1.7 9.8733e-01
7182 1 1 1 1 105 THR CG2 21.429 . 21.44 1.39 9.9369e-01
7182 1 1 1 1 105 THR H 8.300 . 8.27 0.62 9.6141e-01
7182 1 1 1 1 105 THR HA 4.414 . 4.48 0.5 8.9498e-01
7182 1 1 1 1 105 THR HB 4.287 . 4.17 0.37 7.5184e-01
7182 1 1 1 1 105 THR HG2 1.223 . 1.16 0.28 8.2198e-01
7182 1 1 1 1 105 THR N 116.356 . 115.7 5.05 8.9664e-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
7182 1 1 1 1 16 CYS MET 0.17
7182 1 1 1 1 16 CYS ARG 0.15
7182 1 1 1 1 16 CYS CYS 0.15
7182 1 1 1 1 16 CYS HIS 0.14
7182 1 1 1 1 16 CYS LYS 0.13
7182 1 1 1 1 16 CYS GLU 0.11
7182 1 1 1 1 16 CYS GLN 0.09
7182 1 1 1 1 16 CYS VAL 0.01
7182 1 1 1 1 26 GLN CYS 0.32
7182 1 1 1 1 26 GLN GLN 0.25
7182 1 1 1 1 26 GLN LYS 0.2
7182 1 1 1 1 26 GLN ARG 0.13
7182 1 1 1 1 26 GLN GLU 0.05
7182 1 1 1 1 26 GLN ILE 0.01
7182 1 1 1 1 26 GLN MET 0.01
7182 1 1 1 1 37 PHE CYS 0.59
7182 1 1 1 1 37 PHE TYR 0.36
7182 1 1 1 1 37 PHE PHE 0.03
7182 1 1 1 1 105 THR THR 0.92
7182 1 1 1 1 105 THR CYS 0.07
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 7182
_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
7182 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
7182 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
7182 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 7182
_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_