data_AVS_bmrb_pdb_report_4814
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 4814
_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
4814 1 1 1 1 143 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "H > HD2" 0.9997
4814 1 1 1 1 143 LYS . . . . . . "HA > HD2" 0.9988
4814 1 1 1 1 143 LYS . . . . . . "HE2 > HD2" 0.9981
4814 1 1 1 1 143 LYS . . . . . . "HE3 > HD2" 0.9989
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
4814 1 1 1 1 143 LYS CA 59.433 . 56.84 2.25 2.4914e-01
4814 1 1 1 1 143 LYS CB 32.547 . 32.83 1.88 8.8035e-01
4814 1 1 1 1 143 LYS H 8.397 . 8.22 0.64 7.8212e-01
4814 1 1 1 1 143 LYS HA 4.095 . 4.28 0.45 6.8099e-01
4814 1 1 1 1 143 LYS HB2 1.795 . 1.79 0.25 9.8404e-01
4814 1 1 1 1 143 LYS HB3 1.813 . 1.78 0.26 8.9900e-01
4814 1 1 1 1 143 LYS HG3 1.410 . 1.37 0.29 8.9030e-01
4814 1 1 1 1 143 LYS HD2 119.620 M 1.61 0.25 0.0000e+00
4814 1 1 1 1 143 LYS HD3 1.750 . 1.61 0.25 5.7548e-01
4814 1 1 1 1 143 LYS HE2 2.820 . 2.93 0.2 5.8232e-01
4814 1 1 1 1 143 LYS HE3 2.940 . 2.93 0.2 9.6012e-01
4814 1 1 1 1 143 LYS N 119.627 . 121.16 4.11 7.0915e-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
4814 1 1 1 1 143 LYS VAL 0.21
4814 1 1 1 1 143 LYS LYS 0.18
4814 1 1 1 1 143 LYS TRP 0.16
4814 1 1 1 1 143 LYS ARG 0.12
4814 1 1 1 1 143 LYS GLU 0.09
4814 1 1 1 1 143 LYS GLN 0.09
4814 1 1 1 1 143 LYS HIS 0.07
4814 1 1 1 1 143 LYS ILE 0.02
4814 1 1 1 1 143 LYS PRO 0.02
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 4814
_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
4814 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
4814 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
4814 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 4814
_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_