data_AVS_bmrb_pdb_report_4353 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4353 _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 4353 1 1 1 1 6 GLU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4353 1 1 1 1 11 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4353 1 1 1 1 30 LEU Anomalous Suspicious Consistent Anomalous Anomalous Consistent . . 4353 1 1 1 1 55 ILE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HB > HG2" 0.9950 4353 1 1 1 1 115 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE > HA" 0.9911 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 4353 1 1 1 1 6 GLU C 176.2 . 176.93 2.11 7.2936e-01 4353 1 1 1 1 6 GLU CA 55.15 . 57.42 2.19 2.9996e-01 4353 1 1 1 1 6 GLU CB 31.75 . 30.07 1.84 3.6122e-01 4353 1 1 1 1 6 GLU CG 36.5 . 36.01 1.51 7.4556e-01 4353 1 1 1 1 6 GLU H 8.44 . 8.34 0.61 8.6978e-01 4353 1 1 1 1 6 GLU HA 5.14 . 4.26 0.43 4.0706e-02 4353 1 1 1 1 6 GLU HB2 2.08 . 2.04 0.22 8.5573e-01 4353 1 1 1 1 6 GLU HB3 2.08 . 2.04 0.23 8.6193e-01 4353 1 1 1 1 6 GLU HG2 2.45 . 2.31 0.21 5.0499e-01 4353 1 1 1 1 6 GLU HG3 2.2 . 2.31 0.21 6.0041e-01 4353 1 1 1 1 6 GLU N 176.2 M 120.68 3.68 1.9734e-51 4353 1 1 1 1 11 PHE C 124.3 M 175.49 2.13 0.0000e+00 4353 1 1 1 1 11 PHE CA 53.83 . 58.25 2.73 1.0544e-01 4353 1 1 1 1 11 PHE CB 41.69 . 39.95 2.04 3.9369e-01 4353 1 1 1 1 11 PHE H 8.59 . 8.42 0.74 8.1830e-01 4353 1 1 1 1 11 PHE HA 5.74 . 4.62 0.58 5.3479e-02 4353 1 1 1 1 11 PHE HB2 2.65 . 2.99 0.37 3.5814e-01 4353 1 1 1 1 11 PHE HB3 2.50 . 2.97 0.38 2.1615e-01 4353 1 1 1 1 11 PHE N 122.45 . 120.69 4.18 6.7372e-01 4353 1 1 1 1 30 LEU C 174.2 . 176.97 2.09 1.8505e-01 4353 1 1 1 1 30 LEU CA 55.52 . 55.65 2.21 9.5309e-01 4353 1 1 1 1 30 LEU CB 29.9 M 42.37 1.86 2.0237e-11 4353 1 1 1 1 30 LEU H 8.22 . 8.22 0.65 1.0000e+00 4353 1 1 1 1 30 LEU HA 4.15 . 4.32 0.47 7.1757e-01 4353 1 1 1 1 30 LEU HB2 3.59 M 1.63 0.34 8.1800e-09 4353 1 1 1 1 30 LEU HB3 3.59 M 1.57 0.36 2.0103e-08 4353 1 1 1 1 30 LEU N 121.82 . 121.98 4.07 9.6864e-01 4353 1 1 1 1 55 ILE C 175.5 . 175.82 1.95 8.6965e-01 4353 1 1 1 1 55 ILE CA 60.57 . 61.59 2.78 7.1369e-01 4353 1 1 1 1 55 ILE CB 38.71 . 38.58 2.09 9.5040e-01 4353 1 1 1 1 55 ILE H 7.87 . 8.26 0.71 5.8280e-01 4353 1 1 1 1 55 ILE HA 4.09 . 4.2 0.56 8.4427e-01 4353 1 1 1 1 55 ILE HB 1.61 . 1.8 0.31 5.3994e-01 4353 1 1 1 1 55 ILE HG2 1.96 M 0.8 0.29 6.3342e-05 4353 1 1 1 1 55 ILE HD1 0.93 . 0.7 0.3 4.4328e-01 4353 1 1 1 1 55 ILE N 120.79 . 121.6 4.72 8.6374e-01 4353 1 1 1 1 115 ARG C 179.2 . 176.49 2.16 2.0961e-01 4353 1 1 1 1 115 ARG CA 58.93 . 56.95 2.41 4.1132e-01 4353 1 1 1 1 115 ARG CB 29.68 . 30.66 1.77 5.7980e-01 4353 1 1 1 1 115 ARG H 8.15 . 8.24 0.6 8.8076e-01 4353 1 1 1 1 115 ARG HA 4.03 . 4.27 0.44 5.8544e-01 4353 1 1 1 1 115 ARG HB2 1.75 . 1.79 0.28 8.8640e-01 4353 1 1 1 1 115 ARG HB3 1.57 . 1.78 0.28 4.5325e-01 4353 1 1 1 1 115 ARG HG2 1.4 . 1.58 0.27 5.0499e-01 4353 1 1 1 1 115 ARG HG3 1.37 . 1.58 0.27 4.3670e-01 4353 1 1 1 1 115 ARG HE 2.76 M 7.32 0.52 1.7989e-18 4353 1 1 1 1 115 ARG N 118.1 . 120.61 3.9 5.1984e-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 4353 1 1 1 1 6 GLU CYS 0.41 4353 1 1 1 1 6 GLU GLU 0.31 4353 1 1 1 1 6 GLU MET 0.22 4353 1 1 1 1 6 GLU GLN 0.01 4353 1 1 1 1 6 GLU LYS 0.01 4353 1 1 1 1 6 GLU ILE 0.01 4353 1 1 1 1 11 PHE ASP 0.26 4353 1 1 1 1 11 PHE LEU 0.22 4353 1 1 1 1 11 PHE LYS 0.13 4353 1 1 1 1 11 PHE CYS 0.1 4353 1 1 1 1 11 PHE ASN 0.07 4353 1 1 1 1 11 PHE ARG 0.06 4353 1 1 1 1 11 PHE PHE 0.06 4353 1 1 1 1 11 PHE TYR 0.05 4353 1 1 1 1 30 LEU HIS 0.16 4353 1 1 1 1 30 LEU GLN 0.14 4353 1 1 1 1 30 LEU ARG 0.13 4353 1 1 1 1 30 LEU TRP 0.12 4353 1 1 1 1 30 LEU CYS 0.12 4353 1 1 1 1 30 LEU GLU 0.12 4353 1 1 1 1 30 LEU LYS 0.1 4353 1 1 1 1 30 LEU MET 0.06 4353 1 1 1 1 30 LEU ILE 0.01 4353 1 1 1 1 55 ILE ILE 0.33 4353 1 1 1 1 55 ILE TYR 0.22 4353 1 1 1 1 55 ILE PHE 0.21 4353 1 1 1 1 55 ILE CYS 0.18 4353 1 1 1 1 55 ILE GLU 0.02 4353 1 1 1 1 115 ARG TRP 0.16 4353 1 1 1 1 115 ARG GLU 0.14 4353 1 1 1 1 115 ARG CYS 0.13 4353 1 1 1 1 115 ARG ARG 0.11 4353 1 1 1 1 115 ARG HIS 0.1 4353 1 1 1 1 115 ARG GLN 0.1 4353 1 1 1 1 115 ARG LYS 0.09 4353 1 1 1 1 115 ARG ILE 0.07 4353 1 1 1 1 115 ARG MET 0.03 4353 1 1 1 1 115 ARG VAL 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4353 _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 4353 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 4353 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4353 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4353 _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_