data_AVS_bmrb_pdb_report_6049
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 6049
_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
6049 1 1 1 1 3 MET Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB3" 0.9976
6049 1 1 1 1 72 SER Anomalous Suspicious Consistent Consistent Anomalous Consistent . .
6049 1 1 1 1 76 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD2 > HB2" 0.9950
6049 1 1 1 1 76 ARG . . . . . . "HD2 > HB3" 0.9951
6049 1 1 1 1 76 ARG . . . . . . "HD2 > HG2" 0.9976
6049 1 1 1 1 76 ARG . . . . . . "HD2 > HG3" 0.9983
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
6049 1 1 1 1 3 MET CA 54.800 . 56.16 2.34 5.6111e-01
6049 1 1 1 1 3 MET CB 28.524 . 32.9 2.23 4.9724e-02
6049 1 1 1 1 3 MET CG 29.692 . 32.07 1.45 1.0101e-01
6049 1 1 1 1 3 MET H 9.194 . 8.26 0.6 1.1955e-01
6049 1 1 1 1 3 MET HA 4.359 . 4.39 0.46 9.4627e-01
6049 1 1 1 1 3 MET HB2 2.141 . 2.03 0.38 7.7021e-01
6049 1 1 1 1 3 MET HB3 4.360 M 2.01 0.36 6.6753e-11
6049 1 1 1 1 3 MET HG2 2.562 . 2.44 0.36 7.3469e-01
6049 1 1 1 1 3 MET N 125.159 . 120.1 3.88 1.9228e-01
6049 1 1 1 1 72 SER CA 62.391 . 58.57 2.12 7.1489e-02
6049 1 1 1 1 72 SER CB 52.465 M 63.8 1.57 5.2085e-13
6049 1 1 1 1 72 SER H 8.227 . 8.29 0.62 9.1906e-01
6049 1 1 1 1 72 SER HA 4.941 . 4.51 0.43 3.1619e-01
6049 1 1 1 1 72 SER HB2 3.790 . 3.88 0.29 7.5630e-01
6049 1 1 1 1 72 SER N 112.717 . 116.3 3.95 3.6436e-01
6049 1 1 1 1 76 ARG CA 51.881 . 56.95 2.41 3.5438e-02
6049 1 1 1 1 76 ARG CB 27.940 . 30.66 1.77 1.2436e-01
6049 1 1 1 1 76 ARG CG 23.853 . 27.31 1.65 3.6158e-02
6049 1 1 1 1 76 ARG CD 40.786 . 43.1 1.1 3.5410e-02
6049 1 1 1 1 76 ARG H 7.979 . 8.24 0.6 6.6356e-01
6049 1 1 1 1 76 ARG HA 4.335 . 4.27 0.44 8.8256e-01
6049 1 1 1 1 76 ARG HB2 1.951 . 1.79 0.28 5.6529e-01
6049 1 1 1 1 76 ARG HB3 1.768 . 1.78 0.28 9.6582e-01
6049 1 1 1 1 76 ARG HG2 1.454 . 1.58 0.27 6.4074e-01
6049 1 1 1 1 76 ARG HG3 1.129 . 1.58 0.27 9.4846e-02
6049 1 1 1 1 76 ARG HD2 0.577 M 3.13 0.23 1.2544e-28
6049 1 1 1 1 76 ARG N 115.629 . 120.61 3.9 2.0154e-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
6049 1 1 1 1 3 MET ARG 0.62
6049 1 1 1 1 3 MET LYS 0.28
6049 1 1 1 1 3 MET MET 0.07
6049 1 1 1 1 3 MET LEU 0.01
6049 1 1 1 1 72 SER PRO 0.99
6049 1 1 1 1 76 ARG LEU 0.66
6049 1 1 1 1 76 ARG LYS 0.27
6049 1 1 1 1 76 ARG ALA 0.04
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 6049
_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
6049 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
6049 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
6049 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 6049
_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_