data_AVS_bmrb_pdb_report_6810
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 6810
_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
6810 1 1 1 1 52 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . .
6810 1 1 1 1 62 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . .
6810 1 1 1 1 80 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . .
6810 1 1 1 1 196 ARG 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
6810 1 1 1 1 52 LEU C 173.4 . 176.97 2.09 8.7612e-02
6810 1 1 1 1 52 LEU CA 53.3 . 55.65 2.21 2.8762e-01
6810 1 1 1 1 52 LEU CB 41.3 . 42.37 1.86 5.6511e-01
6810 1 1 1 1 52 LEU CG 26.5 . 26.77 1.25 8.2899e-01
6810 1 1 1 1 52 LEU CD1 25.0 . 24.73 1.71 8.7454e-01
6810 1 1 1 1 52 LEU CD2 21.6 . 24.1 1.78 1.6017e-01
6810 1 1 1 1 52 LEU H 7.81 . 8.22 0.65 5.2819e-01
6810 1 1 1 1 52 LEU HA 4.68 . 4.32 0.47 4.4370e-01
6810 1 1 1 1 52 LEU HB2 0.36 S 1.63 0.34 1.8750e-04
6810 1 1 1 1 52 LEU HB3 -1.22 M 1.57 0.36 9.1893e-15
6810 1 1 1 1 52 LEU HG 0.68 . 1.54 0.33 9.1590e-03
6810 1 1 1 1 52 LEU HD1 0.11 . 0.77 0.27 1.4508e-02
6810 1 1 1 1 52 LEU HD2 0.04 . 0.76 0.28 1.0128e-02
6810 1 1 1 1 52 LEU N 128.6 . 121.98 4.07 1.0384e-01
6810 1 1 1 1 62 TRP C 177.0 . 176.1 1.89 6.3394e-01
6810 1 1 1 1 62 TRP CA 56.4 . 57.71 2.65 6.2107e-01
6810 1 1 1 1 62 TRP CB 31.0 . 30.16 2.19 7.0130e-01
6810 1 1 1 1 62 TRP CD1 124.8 . 126.16 1.76 4.3968e-01
6810 1 1 1 1 62 TRP CE3 120.3 . 120.38 1.5 9.5747e-01
6810 1 1 1 1 62 TRP CZ2 111.0 M 114.19 1.09 3.4268e-03
6810 1 1 1 1 62 TRP CZ3 121.0 . 121.57 1.76 7.4604e-01
6810 1 1 1 1 62 TRP CH2 122.8 . 123.75 1.34 4.7835e-01
6810 1 1 1 1 62 TRP H 9.07 . 8.35 0.84 3.9137e-01
6810 1 1 1 1 62 TRP HA 4.81 . 4.74 0.55 8.9872e-01
6810 1 1 1 1 62 TRP HB2 3.14 . 3.22 0.36 8.2414e-01
6810 1 1 1 1 62 TRP HB3 3.01 . 3.18 0.36 6.3677e-01
6810 1 1 1 1 62 TRP HD1 6.72 . 7.16 0.34 1.9562e-01
6810 1 1 1 1 62 TRP HE1 9.26 . 10.13 0.53 1.0069e-01
6810 1 1 1 1 62 TRP HE3 6.54 . 7.17 1.03 5.4077e-01
6810 1 1 1 1 62 TRP HZ2 7.01 . 7.14 0.89 8.8387e-01
6810 1 1 1 1 62 TRP HZ3 7.73 . 6.68 1.02 3.0329e-01
6810 1 1 1 1 62 TRP HH2 6.42 . 6.82 0.94 6.7045e-01
6810 1 1 1 1 62 TRP N 129.5 . 121.87 4.58 9.5726e-02
6810 1 1 1 1 62 TRP NE1 126.2 . 129.48 2.56 2.0011e-01
6810 1 1 1 1 80 GLU C 175.7 . 176.93 2.11 5.5993e-01
6810 1 1 1 1 80 GLU CA 54.3 . 57.42 2.19 1.5426e-01
6810 1 1 1 1 80 GLU CB 26.9 . 30.07 1.84 8.4920e-02
6810 1 1 1 1 80 GLU CG 36.0 . 36.01 1.51 9.9472e-01
6810 1 1 1 1 80 GLU H 8.48 . 8.34 0.61 8.1847e-01
6810 1 1 1 1 80 GLU HA 3.60 . 4.26 0.43 1.2481e-01
6810 1 1 1 1 80 GLU HB2 1.35 . 2.04 0.22 1.7106e-03
6810 1 1 1 1 80 GLU HB3 -0.57 M 2.04 0.23 7.6030e-30
6810 1 1 1 1 80 GLU HG2 1.50 S 2.31 0.21 1.1472e-04
6810 1 1 1 1 80 GLU HG3 0.28 M 2.31 0.21 4.1776e-22
6810 1 1 1 1 80 GLU N 130.0 . 120.68 3.68 1.1322e-02
6810 1 1 1 1 196 ARG C 181.9 M 176.49 2.16 1.2258e-02
6810 1 1 1 1 196 ARG CA 56.8 . 56.95 2.41 9.5037e-01
6810 1 1 1 1 196 ARG CB 27.8 . 30.66 1.77 1.0613e-01
6810 1 1 1 1 196 ARG CG 27.7 . 27.31 1.65 8.1315e-01
6810 1 1 1 1 196 ARG CD 41.7 . 43.1 1.1 2.0311e-01
6810 1 1 1 1 196 ARG H 8.54 . 8.24 0.6 6.1707e-01
6810 1 1 1 1 196 ARG HA 4.23 . 4.27 0.44 9.2757e-01
6810 1 1 1 1 196 ARG HB2 2.17 . 1.79 0.28 1.7474e-01
6810 1 1 1 1 196 ARG HB3 2.17 . 1.78 0.28 1.6366e-01
6810 1 1 1 1 196 ARG HG2 1.90 . 1.58 0.27 2.3594e-01
6810 1 1 1 1 196 ARG HG3 1.82 . 1.58 0.27 3.7406e-01
6810 1 1 1 1 196 ARG HD2 3.32 . 3.13 0.23 4.0876e-01
6810 1 1 1 1 196 ARG HD3 3.12 . 3.13 0.22 9.6375e-01
6810 1 1 1 1 196 ARG N 115.0 . 120.61 3.9 1.5030e-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
6810 1 1 1 1 52 LEU LEU 0.49
6810 1 1 1 1 52 LEU ALA 0.27
6810 1 1 1 1 52 LEU CYS 0.21
6810 1 1 1 1 52 LEU ARG 0.01
6810 1 1 1 1 62 TRP CYS 0.87
6810 1 1 1 1 62 TRP TRP 0.11
6810 1 1 1 1 80 GLU CYS 0.58
6810 1 1 1 1 80 GLU GLU 0.15
6810 1 1 1 1 80 GLU LYS 0.1
6810 1 1 1 1 80 GLU GLN 0.07
6810 1 1 1 1 80 GLU ILE 0.03
6810 1 1 1 1 80 GLU ARG 0.01
6810 1 1 1 1 80 GLU MET 0.01
6810 1 1 1 1 196 ARG CYS 0.37
6810 1 1 1 1 196 ARG LEU 0.23
6810 1 1 1 1 196 ARG ARG 0.21
6810 1 1 1 1 196 ARG LYS 0.16
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 6810
_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
6810 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
6810 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
6810 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 6810
_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_