data_AVS_bmrb_pdb_report_5755
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 5755
_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
5755 1 1 1 1 17 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . .
5755 1 1 1 1 59 GLU Anomalous Consistent Consistent Consistent Anomalous Consistent . .
5755 1 1 1 1 70 PHE Anomalous Consistent Consistent Consistent Anomalous 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
5755 1 1 1 1 17 MET C 175.04 . 176.3 2.13 5.5415e-01
5755 1 1 1 1 17 MET CA 54.74 . 56.16 2.34 5.4396e-01
5755 1 1 1 1 17 MET CB 35.10 . 32.9 2.23 3.2386e-01
5755 1 1 1 1 17 MET CG 31.33 . 32.07 1.45 6.0981e-01
5755 1 1 1 1 17 MET H 8.365 . 8.26 0.6 8.6108e-01
5755 1 1 1 1 17 MET HA 2.501 M 4.39 0.46 4.0166e-05
5755 1 1 1 1 17 MET HB2 2.111 . 2.03 0.38 8.3120e-01
5755 1 1 1 1 17 MET HB3 2.320 . 2.01 0.36 3.8918e-01
5755 1 1 1 1 17 MET N 118.76 . 120.1 3.88 7.2982e-01
5755 1 1 1 1 59 GLU C 181.87 M 176.93 2.11 1.9220e-02
5755 1 1 1 1 59 GLU CA 58.62 . 57.42 2.19 5.8373e-01
5755 1 1 1 1 59 GLU CB 29.42 . 30.07 1.84 7.2389e-01
5755 1 1 1 1 59 GLU CG 37.29 . 36.01 1.51 3.9662e-01
5755 1 1 1 1 59 GLU H 8.016 . 8.34 0.61 5.9532e-01
5755 1 1 1 1 59 GLU HA 4.684 . 4.26 0.43 3.2411e-01
5755 1 1 1 1 59 GLU HB2 2.243 . 2.04 0.22 3.5615e-01
5755 1 1 1 1 59 GLU HB3 2.243 . 2.04 0.23 3.7745e-01
5755 1 1 1 1 59 GLU HG2 2.446 . 2.31 0.21 5.1723e-01
5755 1 1 1 1 59 GLU HG3 2.446 . 2.31 0.21 5.1723e-01
5755 1 1 1 1 59 GLU N 118.96 . 120.68 3.68 6.4022e-01
5755 1 1 1 1 70 PHE C 173.72 . 175.49 2.13 4.0598e-01
5755 1 1 1 1 70 PHE CA 55.90 . 58.25 2.73 3.8935e-01
5755 1 1 1 1 70 PHE CB 39.08 . 39.95 2.04 6.6976e-01
5755 1 1 1 1 70 PHE CD1 134.39 M 131.38 1.38 2.9172e-02
5755 1 1 1 1 70 PHE CD2 134.39 . 131.33 1.48 3.8681e-02
5755 1 1 1 1 70 PHE CE1 130.66 . 130.48 1.29 8.8903e-01
5755 1 1 1 1 70 PHE CE2 130.66 . 130.6 0.97 9.5068e-01
5755 1 1 1 1 70 PHE H 7.131 . 8.42 0.74 8.1527e-02
5755 1 1 1 1 70 PHE HA 4.738 . 4.62 0.58 8.3878e-01
5755 1 1 1 1 70 PHE HB2 3.176 . 2.99 0.37 6.1517e-01
5755 1 1 1 1 70 PHE HB3 3.176 . 2.97 0.38 5.8775e-01
5755 1 1 1 1 70 PHE HD1 7.386 . 6.91 0.82 5.6159e-01
5755 1 1 1 1 70 PHE HD2 7.386 . 6.89 0.86 5.6411e-01
5755 1 1 1 1 70 PHE HE1 7.190 . 6.95 0.82 7.6976e-01
5755 1 1 1 1 70 PHE HE2 7.190 . 6.94 0.86 7.7128e-01
5755 1 1 1 1 70 PHE N 112.53 . 120.69 4.18 5.0920e-02
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
5755 1 1 1 1 17 MET CYS 0.3
5755 1 1 1 1 17 MET MET 0.28
5755 1 1 1 1 17 MET GLU 0.21
5755 1 1 1 1 17 MET GLN 0.13
5755 1 1 1 1 17 MET LYS 0.05
5755 1 1 1 1 59 GLU CYS 0.36
5755 1 1 1 1 59 GLU GLU 0.33
5755 1 1 1 1 59 GLU ILE 0.23
5755 1 1 1 1 59 GLU LYS 0.03
5755 1 1 1 1 59 GLU MET 0.01
5755 1 1 1 1 70 PHE CYS 0.58
5755 1 1 1 1 70 PHE TYR 0.35
5755 1 1 1 1 70 PHE PHE 0.06
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 5755
_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
5755 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
5755 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
5755 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 5755
_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_