data_AVS_bmrb_pdb_report_6225
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 6225
_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
6225 1 1 1 1 9 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . .
6225 1 1 1 1 10 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . .
6225 1 1 1 1 97 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
6225 1 1 1 1 9 PHE C 174.010 . 175.49 2.13 4.8716e-01
6225 1 1 1 1 9 PHE CA 56.310 . 58.25 2.73 4.7732e-01
6225 1 1 1 1 9 PHE CB 39.570 . 39.95 2.04 8.5223e-01
6225 1 1 1 1 9 PHE CD1 131.700 . 131.38 1.38 8.1663e-01
6225 1 1 1 1 9 PHE CD2 131.700 . 131.33 1.48 8.0259e-01
6225 1 1 1 1 9 PHE CZ 128.700 . 129.11 1.68 8.0719e-01
6225 1 1 1 1 9 PHE H 8.460 . 8.42 0.74 9.5689e-01
6225 1 1 1 1 9 PHE HA 4.290 . 4.62 0.58 5.6938e-01
6225 1 1 1 1 9 PHE HB2 1.080 S 2.99 0.37 2.4411e-07
6225 1 1 1 1 9 PHE HB3 0.300 M 2.97 0.38 2.1206e-12
6225 1 1 1 1 9 PHE HD1 6.150 . 6.91 0.82 3.5402e-01
6225 1 1 1 1 9 PHE HD2 6.150 . 6.89 0.86 3.8953e-01
6225 1 1 1 1 9 PHE HE1 6.570 . 6.95 0.82 6.4307e-01
6225 1 1 1 1 9 PHE HE2 6.570 . 6.94 0.86 6.6703e-01
6225 1 1 1 1 9 PHE HZ 6.320 . 6.92 0.8 4.5325e-01
6225 1 1 1 1 9 PHE N 128.790 . 120.69 4.18 5.2648e-02
6225 1 1 1 1 10 GLU C 175.140 . 176.93 2.11 3.9625e-01
6225 1 1 1 1 10 GLU CA 56.860 . 57.42 2.19 7.9818e-01
6225 1 1 1 1 10 GLU CB 26.750 . 30.07 1.84 7.1177e-02
6225 1 1 1 1 10 GLU CG 35.330 . 36.01 1.51 6.5247e-01
6225 1 1 1 1 10 GLU H 8.760 . 8.34 0.61 4.9112e-01
6225 1 1 1 1 10 GLU HA 3.140 . 4.26 0.43 9.1968e-03
6225 1 1 1 1 10 GLU HB2 1.540 . 2.04 0.22 2.3043e-02
6225 1 1 1 1 10 GLU HB3 1.190 S 2.04 0.23 2.1932e-04
6225 1 1 1 1 10 GLU HG2 0.840 M 2.31 0.21 2.5596e-12
6225 1 1 1 1 10 GLU HG3 0.750 M 2.31 0.21 1.0978e-13
6225 1 1 1 1 10 GLU N 126.460 . 120.68 3.68 1.1626e-01
6225 1 1 1 1 97 MET C 177.090 . 176.3 2.13 7.1072e-01
6225 1 1 1 1 97 MET CA 59.770 . 56.16 2.34 1.2289e-01
6225 1 1 1 1 97 MET CB 32.480 . 32.9 2.23 8.5061e-01
6225 1 1 1 1 97 MET CG 32.580 . 32.07 1.45 7.2504e-01
6225 1 1 1 1 97 MET CE 17.800 . 17.21 3.42 8.6303e-01
6225 1 1 1 1 97 MET H 7.290 . 8.26 0.6 1.0595e-01
6225 1 1 1 1 97 MET HA 2.320 M 4.39 0.46 6.7953e-06
6225 1 1 1 1 97 MET HB2 1.920 . 2.03 0.38 7.7222e-01
6225 1 1 1 1 97 MET HB3 1.070 . 2.01 0.36 9.0249e-03
6225 1 1 1 1 97 MET HG2 1.900 . 2.44 0.36 1.3361e-01
6225 1 1 1 1 97 MET HG3 1.510 . 2.41 0.4 2.4449e-02
6225 1 1 1 1 97 MET HE 2.040 . 1.86 0.47 7.0174e-01
6225 1 1 1 1 97 MET N 117.500 . 120.1 3.88 5.0279e-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
6225 1 1 1 1 9 PHE PHE 0.5
6225 1 1 1 1 9 PHE TYR 0.49
6225 1 1 1 1 10 GLU GLU 0.27
6225 1 1 1 1 10 GLU GLN 0.26
6225 1 1 1 1 10 GLU LYS 0.25
6225 1 1 1 1 10 GLU ILE 0.12
6225 1 1 1 1 10 GLU ARG 0.05
6225 1 1 1 1 10 GLU MET 0.02
6225 1 1 1 1 97 MET MET 0.97
6225 1 1 1 1 97 MET ILE 0.01
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 6225
_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
6225 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
6225 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
6225 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 6225
_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_