data_AVS_bmrb_pdb_report_17576
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 17576
_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 40 ILE Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 17576 1
1 1 1 70 TYR Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9923 17576 1
1 1 1 70 TYR . . . . . . "HA > HB3" 0.9965 17576 1
1 1 1 83 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17576 1
1 1 1 104 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9952 17576 1
1 1 1 149 GLN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17576 1
1 1 1 160 PRO Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "HA > HB2" 1.0000 17576 1
1 1 1 160 PRO . . . . . . "HA > HG2" 1.0000 17576 1
1 1 1 160 PRO . . . . . . "HA > HG3" 1.0000 17576 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 40 ILE C 176.078 . 175.82 1.95 8.9474e-01 17576 1
1 1 1 40 ILE CA 60.749 . 61.59 2.78 7.6226e-01 17576 1
1 1 1 40 ILE CB 45.450 A 38.58 2.09 1.0123e-03 17576 1
1 1 1 40 ILE CG1 30.505 . 27.65 2.32 2.1847e-01 17576 1
1 1 1 40 ILE CG2 18.297 . 17.36 1.6 5.5813e-01 17576 1
1 1 1 40 ILE CD1 12.544 . 13.41 1.91 6.5026e-01 17576 1
1 1 1 40 ILE H 9.095 . 8.26 0.71 2.3957e-01 17576 1
1 1 1 40 ILE HA 5.381 . 4.2 0.56 3.4951e-02 17576 1
1 1 1 40 ILE HB 1.185 . 1.8 0.31 4.7270e-02 17576 1
1 1 1 40 ILE HG12 1.403 . 1.3 0.4 7.9679e-01 17576 1
1 1 1 40 ILE HG13 0.714 . 1.24 0.4 1.8851e-01 17576 1
1 1 1 40 ILE HG21 0.254 . 0.8 0.29 5.9733e-02 17576 1
1 1 1 40 ILE HG22 0.254 . 0.8 0.29 5.9733e-02 17576 1
1 1 1 40 ILE HG23 0.254 . 0.8 0.29 5.9733e-02 17576 1
1 1 1 40 ILE HD11 -0.581 S 0.7 0.3 1.9547e-05 17576 1
1 1 1 40 ILE HD12 -0.581 S 0.7 0.3 1.9547e-05 17576 1
1 1 1 40 ILE HD13 -0.581 S 0.7 0.3 1.9547e-05 17576 1
1 1 1 40 ILE N 119.031 . 121.6 4.72 5.8625e-01 17576 1
1 1 1 70 TYR C 178.346 . 175.39 1.89 1.1781e-01 17576 1
1 1 1 70 TYR CA 58.173 . 58.02 2.64 9.5379e-01 17576 1
1 1 1 70 TYR CB 38.465 . 39.16 2.23 7.5530e-01 17576 1
1 1 1 70 TYR H 8.411 . 8.37 0.75 9.5640e-01 17576 1
1 1 1 70 TYR HA 1.188 A 4.63 0.56 7.9247e-10 17576 1
1 1 1 70 TYR HB2 2.298 . 2.91 0.37 9.8117e-02 17576 1
1 1 1 70 TYR HB3 2.204 . 2.91 0.37 5.6377e-02 17576 1
1 1 1 70 TYR N 121.509 . 120.79 4.69 8.7816e-01 17576 1
1 1 1 83 CYS C 171.901 . 174.78 1.99 1.4797e-01 17576 1
1 1 1 83 CYS CA 56.593 . 57.43 3.41 8.0610e-01 17576 1
1 1 1 83 CYS CB 32.885 . 34.15 6.77 8.5178e-01 17576 1
1 1 1 83 CYS H 9.737 . 8.42 0.66 4.5993e-02 17576 1
1 1 1 83 CYS HA 6.448 A 4.73 0.57 2.5780e-03 17576 1
1 1 1 83 CYS HB2 3.728 . 2.95 0.43 7.0404e-02 17576 1
1 1 1 83 CYS HB3 3.616 . 2.98 0.45 1.5756e-01 17576 1
1 1 1 83 CYS N 112.860 . 119.95 4.79 1.3883e-01 17576 1
1 1 1 104 PHE C 174.963 . 175.49 2.13 8.0458e-01 17576 1
1 1 1 104 PHE CA 55.189 . 58.25 2.73 2.6218e-01 17576 1
1 1 1 104 PHE CB 35.428 . 39.95 2.04 2.6646e-02 17576 1
1 1 1 104 PHE CD1 131.319 . 131.38 1.38 9.6474e-01 17576 1
1 1 1 104 PHE CE1 131.590 . 130.48 1.29 3.8953e-01 17576 1
1 1 1 104 PHE CZ 128.110 . 129.11 1.68 5.5168e-01 17576 1
1 1 1 104 PHE H 7.910 . 8.42 0.74 4.9070e-01 17576 1
1 1 1 104 PHE HA 2.578 A 4.62 0.58 4.3043e-04 17576 1
1 1 1 104 PHE HB2 2.952 . 2.99 0.37 9.1820e-01 17576 1
1 1 1 104 PHE HB3 2.072 . 2.97 0.38 1.8120e-02 17576 1
1 1 1 104 PHE HD1 6.604 . 6.91 0.82 7.0902e-01 17576 1
1 1 1 104 PHE HE1 7.228 . 6.95 0.82 7.3459e-01 17576 1
1 1 1 104 PHE HZ 6.888 . 6.92 0.8 9.6809e-01 17576 1
1 1 1 104 PHE N 111.449 . 120.69 4.18 2.7052e-02 17576 1
1 1 1 149 GLN C 170.258 A 176.39 1.96 1.7566e-03 17576 1
1 1 1 149 GLN CA 53.845 . 56.62 2.19 2.0511e-01 17576 1
1 1 1 149 GLN CB 32.461 . 29.1 1.97 8.7991e-02 17576 1
1 1 1 149 GLN CG 34.700 . 33.72 1.1 3.7298e-01 17576 1
1 1 1 149 GLN HA 4.894 . 4.28 0.44 1.6288e-01 17576 1
1 1 1 149 GLN HB2 1.758 . 2.05 0.28 2.9701e-01 17576 1
1 1 1 149 GLN HB3 1.554 . 2.04 0.29 9.3765e-02 17576 1
1 1 1 149 GLN HG2 2.499 . 2.32 0.29 5.3708e-01 17576 1
1 1 1 149 GLN HG3 2.324 . 2.32 0.29 9.8900e-01 17576 1
1 1 1 149 GLN HE21 8.258 . 7.17 0.46 1.8019e-02 17576 1
1 1 1 149 GLN HE22 7.895 . 7.07 0.49 9.2245e-02 17576 1
1 1 1 149 GLN NE2 113.410 . 111.81 2.2 4.6706e-01 17576 1
1 1 1 160 PRO C 177.632 . 176.7 1.69 5.8131e-01 17576 1
1 1 1 160 PRO CA 63.725 . 63.3 1.64 7.9552e-01 17576 1
1 1 1 160 PRO CB 31.344 . 31.81 1.54 7.6220e-01 17576 1
1 1 1 160 PRO CG 27.203 . 27.14 1.18 9.5742e-01 17576 1
1 1 1 160 PRO CD 49.653 . 50.28 1.04 5.4659e-01 17576 1
1 1 1 160 PRO HA 1.063 A 4.41 0.36 1.4416e-20 17576 1
1 1 1 160 PRO HB2 1.507 . 2.05 0.39 1.6383e-01 17576 1
1 1 1 160 PRO HB3 1.023 . 2.05 0.39 8.4551e-03 17576 1
1 1 1 160 PRO HG2 1.750 . 1.93 0.36 6.1707e-01 17576 1
1 1 1 160 PRO HG3 1.490 . 1.92 0.37 2.4517e-01 17576 1
1 1 1 160 PRO HD2 3.418 . 3.64 0.36 5.3745e-01 17576 1
1 1 1 160 PRO HD3 4.100 . 3.63 0.4 2.3999e-01 17576 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 40 ILE GLY 0.62 17576 1
1 1 1 40 ILE CYS 0.36 17576 1
1 1 1 40 ILE ILE 0.01 17576 1
1 1 1 70 TYR TYR 0.27 17576 1
1 1 1 70 TYR CYS 0.22 17576 1
1 1 1 70 TYR PHE 0.22 17576 1
1 1 1 70 TYR ILE 0.13 17576 1
1 1 1 70 TYR GLU 0.07 17576 1
1 1 1 70 TYR ASP 0.02 17576 1
1 1 1 70 TYR LEU 0.01 17576 1
1 1 1 70 TYR ASN 0.01 17576 1
1 1 1 83 CYS LYS 0.18 17576 1
1 1 1 83 CYS MET 0.18 17576 1
1 1 1 83 CYS CYS 0.17 17576 1
1 1 1 83 CYS GLN 0.13 17576 1
1 1 1 83 CYS ARG 0.08 17576 1
1 1 1 83 CYS TRP 0.07 17576 1
1 1 1 83 CYS HIS 0.07 17576 1
1 1 1 83 CYS GLU 0.05 17576 1
1 1 1 83 CYS VAL 0.02 17576 1
1 1 1 104 PHE CYS 0.58 17576 1
1 1 1 104 PHE TYR 0.25 17576 1
1 1 1 104 PHE PHE 0.14 17576 1
1 1 1 149 GLN MET 0.41 17576 1
1 1 1 149 GLN CYS 0.37 17576 1
1 1 1 149 GLN GLU 0.1 17576 1
1 1 1 149 GLN GLN 0.09 17576 1
1 1 1 149 GLN LYS 0.01 17576 1
1 1 1 160 PRO PRO 0.85 17576 1
1 1 1 160 PRO CYS 0.14 17576 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 17576
_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 17576 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 17576 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 17576 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 17576
_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_