data_AVS_bmrb_pdb_report_17260 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17260 _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 18 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17260 1 1 1 1 50 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17260 1 1 1 1 82 MET Anomalous Consistent Consistent Anomalous Consistent Anomalous . . 17260 1 1 1 1 95 LEU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17260 1 1 1 1 166 ASN Anomalous Consistent Consistent Consistent Consistent Anomalous . . 17260 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 18 TYR C 181.254 A 175.39 1.89 1.9180e-03 17260 1 1 1 1 18 TYR CA 60.025 . 58.02 2.64 4.4757e-01 17260 1 1 1 1 18 TYR CB 37.567 . 39.16 2.23 4.7501e-01 17260 1 1 1 1 18 TYR H 7.765 . 8.37 0.75 4.1986e-01 17260 1 1 1 1 18 TYR HA 4.629 . 4.63 0.56 9.9858e-01 17260 1 1 1 1 18 TYR HB2 3.247 . 2.91 0.37 3.6240e-01 17260 1 1 1 1 18 TYR HB3 3.247 . 2.91 0.37 3.6240e-01 17260 1 1 1 1 18 TYR N 115.848 . 120.79 4.69 2.9201e-01 17260 1 1 1 1 50 LEU C 173.769 . 176.97 2.09 1.2563e-01 17260 1 1 1 1 50 LEU CA 55.887 . 55.65 2.21 9.1460e-01 17260 1 1 1 1 50 LEU CB 43.469 . 42.37 1.86 5.5461e-01 17260 1 1 1 1 50 LEU H 9.805 . 8.22 0.65 1.4750e-02 17260 1 1 1 1 50 LEU HA 4.570 . 4.32 0.47 5.9478e-01 17260 1 1 1 1 50 LEU HB2 3.097 A 1.63 0.34 1.5982e-05 17260 1 1 1 1 50 LEU HB3 3.097 S 1.57 0.36 2.2187e-05 17260 1 1 1 1 50 LEU N 127.340 . 121.98 4.07 1.8785e-01 17260 1 1 1 1 82 MET C 170.734 . 176.3 2.13 8.9713e-03 17260 1 1 1 1 82 MET CA 53.573 . 56.16 2.34 2.6892e-01 17260 1 1 1 1 82 MET CB 38.914 . 32.9 2.23 6.9996e-03 17260 1 1 1 1 82 MET H 11.978 A 8.26 0.6 5.7671e-10 17260 1 1 1 1 82 MET HA 4.439 . 4.39 0.46 9.1517e-01 17260 1 1 1 1 82 MET HB2 1.818 . 2.03 0.38 5.7692e-01 17260 1 1 1 1 82 MET HB3 1.551 . 2.01 0.36 2.0231e-01 17260 1 1 1 1 82 MET HG2 2.340 . 2.44 0.36 7.8118e-01 17260 1 1 1 1 82 MET HG3 2.340 . 2.41 0.4 8.6108e-01 17260 1 1 1 1 82 MET N 133.516 A 120.1 3.88 5.4474e-04 17260 1 1 1 1 95 LEU C 178.206 . 176.97 2.09 5.5426e-01 17260 1 1 1 1 95 LEU CA 60.449 . 55.65 2.21 2.9894e-02 17260 1 1 1 1 95 LEU CB 42.244 . 42.37 1.86 9.4599e-01 17260 1 1 1 1 95 LEU CD1 29.937 A 24.73 1.71 2.3266e-03 17260 1 1 1 1 95 LEU CD2 25.410 . 24.1 1.78 4.6176e-01 17260 1 1 1 1 95 LEU H 7.934 . 8.22 0.65 6.5994e-01 17260 1 1 1 1 95 LEU HA 3.996 . 4.32 0.47 4.9060e-01 17260 1 1 1 1 95 LEU HG 1.847 . 1.54 0.33 3.5221e-01 17260 1 1 1 1 95 LEU HD11 1.005 . 0.77 0.27 3.8410e-01 17260 1 1 1 1 95 LEU HD12 1.005 . 0.77 0.27 3.8410e-01 17260 1 1 1 1 95 LEU HD13 1.005 . 0.77 0.27 3.8410e-01 17260 1 1 1 1 95 LEU HD21 0.815 . 0.76 0.28 8.4427e-01 17260 1 1 1 1 95 LEU HD22 0.815 . 0.76 0.28 8.4427e-01 17260 1 1 1 1 95 LEU HD23 0.815 . 0.76 0.28 8.4427e-01 17260 1 1 1 1 95 LEU N 122.138 . 121.98 4.07 9.6903e-01 17260 1 1 1 1 166 ASN C 173.143 . 175.16 1.76 2.5179e-01 17260 1 1 1 1 166 ASN CA 52.605 . 53.43 1.94 6.7065e-01 17260 1 1 1 1 166 ASN CB 44.032 . 38.66 1.78 2.5447e-03 17260 1 1 1 1 166 ASN H 9.281 . 8.37 0.65 1.6105e-01 17260 1 1 1 1 166 ASN HA 4.849 . 4.7 0.39 7.0242e-01 17260 1 1 1 1 166 ASN HB2 2.853 . 2.8 0.34 8.7613e-01 17260 1 1 1 1 166 ASN HB3 2.766 . 2.78 0.34 9.6716e-01 17260 1 1 1 1 166 ASN HD21 6.555 . 7.27 0.52 1.6913e-01 17260 1 1 1 1 166 ASN N 120.397 . 119.13 4.42 7.7438e-01 17260 1 1 1 1 166 ASN ND2 103.040 A 112.83 2.6 1.6629e-04 17260 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 18 TYR ILE 0.27 17260 1 1 1 1 18 TYR CYS 0.23 17260 1 1 1 1 18 TYR TYR 0.2 17260 1 1 1 1 18 TYR PHE 0.14 17260 1 1 1 1 18 TYR GLU 0.1 17260 1 1 1 1 18 TYR MET 0.01 17260 1 1 1 1 50 LEU ARG 0.29 17260 1 1 1 1 50 LEU LEU 0.28 17260 1 1 1 1 50 LEU CYS 0.11 17260 1 1 1 1 50 LEU LYS 0.07 17260 1 1 1 1 50 LEU ASP 0.06 17260 1 1 1 1 50 LEU GLY 0.06 17260 1 1 1 1 50 LEU PHE 0.05 17260 1 1 1 1 50 LEU TYR 0.03 17260 1 1 1 1 82 MET ASN 0.38 17260 1 1 1 1 82 MET ASP 0.2 17260 1 1 1 1 82 MET CYS 0.16 17260 1 1 1 1 82 MET TYR 0.09 17260 1 1 1 1 82 MET PHE 0.07 17260 1 1 1 1 82 MET LEU 0.04 17260 1 1 1 1 82 MET GLU 0.01 17260 1 1 1 1 95 LEU CYS 0.38 17260 1 1 1 1 95 LEU LYS 0.32 17260 1 1 1 1 95 LEU ARG 0.26 17260 1 1 1 1 95 LEU GLY 0.02 17260 1 1 1 1 166 ASN GLY 0.35 17260 1 1 1 1 166 ASN LEU 0.25 17260 1 1 1 1 166 ASN ARG 0.13 17260 1 1 1 1 166 ASN CYS 0.12 17260 1 1 1 1 166 ASN ASP 0.08 17260 1 1 1 1 166 ASN PHE 0.01 17260 1 1 1 1 166 ASN LYS 0.01 17260 1 1 1 1 166 ASN TYR 0.01 17260 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17260 _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 17260 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17260 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17260 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17260 _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_