data_AVS_bmrb_pdb_report_10278
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 10278
_AVS_report.ID 1
_AVS_report.Software_ID 1
_AVS_report.Software_label $AVS
loop_
_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
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
1 1 1 10 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE > HA" 0.9911 10278 1
1 1 1 10 ARG . . . . . . "HD3 > HB2" 0.9950 10278 1
1 1 1 14 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 10278 1
1 1 1 73 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 10278 1
stop_
loop_
_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
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
1 1 1 10 ARG C 171.942 . 176.49 2.16 3.5243e-02 10278 1
1 1 1 10 ARG CA 55.800 . 56.95 2.41 6.3323e-01 10278 1
1 1 1 10 ARG CB 32.223 . 30.66 1.77 3.7721e-01 10278 1
1 1 1 10 ARG CG 27.246 . 27.31 1.65 9.6906e-01 10278 1
1 1 1 10 ARG CD 42.709 . 43.1 1.1 7.2225e-01 10278 1
1 1 1 10 ARG H 7.135 . 8.24 0.6 6.5524e-02 10278 1
1 1 1 10 ARG HA 4.126 . 4.27 0.44 7.4346e-01 10278 1
1 1 1 10 ARG HB2 1.243 . 1.79 0.28 5.0752e-02 10278 1
1 1 1 10 ARG HB3 0.745 S 1.78 0.28 2.1865e-04 10278 1
1 1 1 10 ARG HG2 0.025 S 1.58 0.27 8.4484e-09 10278 1
1 1 1 10 ARG HG3 0.926 . 1.58 0.27 1.5426e-02 10278 1
1 1 1 10 ARG HD2 2.264 S 3.13 0.23 1.6640e-04 10278 1
1 1 1 10 ARG HD3 1.008 A 3.13 0.22 5.1383e-22 10278 1
1 1 1 10 ARG HE 3.555 S 7.32 0.52 4.4741e-13 10278 1
1 1 1 10 ARG N 117.246 . 120.61 3.9 3.8838e-01 10278 1
1 1 1 10 ARG NE 81.233 . 89.8 12.83 5.0430e-01 10278 1
1 1 1 14 LEU C 175.828 . 176.97 2.09 5.8478e-01 10278 1
1 1 1 14 LEU CA 54.670 . 55.65 2.21 6.5745e-01 10278 1
1 1 1 14 LEU CB 47.562 . 42.37 1.86 5.2481e-03 10278 1
1 1 1 14 LEU CG 26.342 . 26.77 1.25 7.3205e-01 10278 1
1 1 1 14 LEU CD1 23.245 . 24.73 1.71 3.8516e-01 10278 1
1 1 1 14 LEU CD2 23.940 . 24.1 1.78 9.2838e-01 10278 1
1 1 1 14 LEU H 9.295 . 8.22 0.65 9.8159e-02 10278 1
1 1 1 14 LEU HA 4.683 . 4.32 0.47 4.3991e-01 10278 1
1 1 1 14 LEU HB2 1.204 . 1.63 0.34 2.1023e-01 10278 1
1 1 1 14 LEU HB3 0.856 . 1.57 0.36 4.7330e-02 10278 1
1 1 1 14 LEU HG 0.855 . 1.54 0.33 3.7916e-02 10278 1
1 1 1 14 LEU HD11 -1.234 A 0.77 0.27 1.1517e-13 10278 1
1 1 1 14 LEU HD12 -1.234 A 0.77 0.27 1.1517e-13 10278 1
1 1 1 14 LEU HD13 -1.234 A 0.77 0.27 1.1517e-13 10278 1
1 1 1 14 LEU HD21 0.625 . 0.76 0.28 6.2970e-01 10278 1
1 1 1 14 LEU HD22 0.625 . 0.76 0.28 6.2970e-01 10278 1
1 1 1 14 LEU HD23 0.625 . 0.76 0.28 6.2970e-01 10278 1
1 1 1 14 LEU N 123.447 . 121.98 4.07 7.1852e-01 10278 1
1 1 1 73 PRO C 175.005 . 176.7 1.69 3.1588e-01 10278 1
1 1 1 73 PRO CA 61.764 . 63.3 1.64 3.4897e-01 10278 1
1 1 1 73 PRO CB 30.080 . 31.81 1.54 2.6128e-01 10278 1
1 1 1 73 PRO CG 25.460 . 27.14 1.18 1.5452e-01 10278 1
1 1 1 73 PRO CD 48.549 . 50.28 1.04 9.6028e-02 10278 1
1 1 1 73 PRO HA 3.584 . 4.41 0.36 2.1765e-02 10278 1
1 1 1 73 PRO HB2 0.825 . 2.05 0.39 1.6836e-03 10278 1
1 1 1 73 PRO HB3 0.308 S 2.05 0.39 7.9448e-06 10278 1
1 1 1 73 PRO HG2 -0.054 S 1.93 0.36 3.5658e-08 10278 1
1 1 1 73 PRO HG3 0.174 S 1.92 0.37 2.3710e-06 10278 1
1 1 1 73 PRO HD2 2.475 . 3.64 0.36 1.2117e-03 10278 1
1 1 1 73 PRO HD3 0.935 A 3.63 0.4 1.6113e-11 10278 1
stop_
loop_
_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
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
1 1 1 10 ARG ARG 0.36 10278 1
1 1 1 10 ARG CYS 0.34 10278 1
1 1 1 10 ARG LYS 0.26 10278 1
1 1 1 10 ARG GLY 0.02 10278 1
1 1 1 14 LEU CYS 0.57 10278 1
1 1 1 14 LEU GLY 0.17 10278 1
1 1 1 14 LEU LEU 0.17 10278 1
1 1 1 14 LEU ALA 0.07 10278 1
1 1 1 73 PRO CYS 0.69 10278 1
1 1 1 73 PRO PRO 0.26 10278 1
1 1 1 73 PRO GLY 0.04 10278 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 10278
_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.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"Hunter Moseley"
;
Center for Advanced Biotechnology and Medicine
Rutgers University
679 Hoes Lane, Piscataway NJ 08854-5638
;
hunter@cabm.rutgers.edu 10278 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 10278 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 10278 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 10278
_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_