data_AVS_bmrb_pdb_report_4089 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4089 _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 4089 1 1 1 1 12 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4089 1 1 1 1 54 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4089 1 1 1 1 58 ILE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4089 1 1 1 1 102 ARG Anomalous Consistent Consistent Anomalous Consistent Anomalous . . 4089 1 1 1 1 137 LEU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 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 4089 1 1 1 1 12 ARG CA 59.4 . 56.95 2.41 3.0935e-01 4089 1 1 1 1 12 ARG CB 30.4 . 30.66 1.77 8.8322e-01 4089 1 1 1 1 12 ARG CG 27.5 . 27.31 1.65 9.0833e-01 4089 1 1 1 1 12 ARG CD 43.1 . 43.1 1.1 1.0000e+00 4089 1 1 1 1 12 ARG H 9.51 . 8.24 0.6 3.4288e-02 4089 1 1 1 1 12 ARG HA 3.83 . 4.27 0.44 3.1731e-01 4089 1 1 1 1 12 ARG HB2 1.82 . 1.79 0.28 9.1468e-01 4089 1 1 1 1 12 ARG HB3 1.92 . 1.78 0.28 6.1707e-01 4089 1 1 1 1 12 ARG HG2 1.82 . 1.58 0.27 3.7406e-01 4089 1 1 1 1 12 ARG HG3 1.75 . 1.58 0.27 5.2894e-01 4089 1 1 1 1 12 ARG HD2 3.31 . 3.13 0.23 4.3386e-01 4089 1 1 1 1 12 ARG HD3 3.56 . 3.13 0.22 5.0637e-02 4089 1 1 1 1 12 ARG HE 6.07 . 7.32 0.52 1.6224e-02 4089 1 1 1 1 12 ARG HH11 8.10 S 6.74 0.31 1.1487e-05 4089 1 1 1 1 12 ARG HH12 8.10 S 6.75 0.32 2.4566e-05 4089 1 1 1 1 12 ARG HH21 8.65 M 6.72 0.32 1.6270e-09 4089 1 1 1 1 12 ARG HH22 8.65 M 6.72 0.33 4.9607e-09 4089 1 1 1 1 12 ARG N 120.2 . 120.61 3.9 9.1627e-01 4089 1 1 1 1 54 HIS CA 55.9 . 56.37 2.4 8.4474e-01 4089 1 1 1 1 54 HIS CB 28.9 . 29.95 2.15 6.2529e-01 4089 1 1 1 1 54 HIS H 8.11 . 8.25 0.74 8.4994e-01 4089 1 1 1 1 54 HIS HA 4.59 . 4.62 0.51 9.5309e-01 4089 1 1 1 1 54 HIS HB2 2.84 . 3.12 0.43 5.1494e-01 4089 1 1 1 1 54 HIS HB3 2.94 . 3.11 0.45 7.0560e-01 4089 1 1 1 1 54 HIS HD2 6.86 . 7.08 0.5 6.5994e-01 4089 1 1 1 1 54 HIS HE1 7.98 . 8.08 0.57 8.6074e-01 4089 1 1 1 1 54 HIS N 125.2 . 119.44 4.52 2.0254e-01 4089 1 1 1 1 54 HIS ND1 247.5 . 190.74 22.84 1.2951e-02 4089 1 1 1 1 54 HIS NE2 161.5 M 179.81 13.86 1.8648e-01 4089 1 1 1 1 58 ILE CA 59.8 . 61.59 2.78 5.1965e-01 4089 1 1 1 1 58 ILE CB 44.6 M 38.58 2.09 3.9719e-03 4089 1 1 1 1 58 ILE CG1 27.9 . 27.65 2.32 9.1419e-01 4089 1 1 1 1 58 ILE CG2 18.0 . 17.36 1.6 6.8916e-01 4089 1 1 1 1 58 ILE CD1 16.2 . 13.41 1.91 1.4409e-01 4089 1 1 1 1 58 ILE H 8.72 . 8.26 0.71 5.1706e-01 4089 1 1 1 1 58 ILE HA 4.79 . 4.2 0.56 2.9208e-01 4089 1 1 1 1 58 ILE HB 1.73 . 1.8 0.31 8.2135e-01 4089 1 1 1 1 58 ILE HG2 0.70 . 0.8 0.29 7.3022e-01 4089 1 1 1 1 58 ILE HG12 1.80 . 1.3 0.4 2.1130e-01 4089 1 1 1 1 58 ILE HG13 1.13 . 1.24 0.4 7.8332e-01 4089 1 1 1 1 58 ILE HD1 0.85 . 0.7 0.3 6.1707e-01 4089 1 1 1 1 58 ILE N 125.9 . 121.6 4.72 3.6229e-01 4089 1 1 1 1 102 ARG CA 53.1 . 56.95 2.41 1.1015e-01 4089 1 1 1 1 102 ARG CB 35.3 . 30.66 1.77 8.7552e-03 4089 1 1 1 1 102 ARG CG 26.5 . 27.31 1.65 6.2349e-01 4089 1 1 1 1 102 ARG CD 43.5 . 43.1 1.1 7.1613e-01 4089 1 1 1 1 102 ARG H 8.32 . 8.24 0.6 8.9393e-01 4089 1 1 1 1 102 ARG HA 4.48 . 4.27 0.44 6.3317e-01 4089 1 1 1 1 102 ARG HB2 1.65 . 1.79 0.28 6.1707e-01 4089 1 1 1 1 102 ARG HB3 1.45 . 1.78 0.28 2.3857e-01 4089 1 1 1 1 102 ARG HG2 1.66 . 1.58 0.27 7.6700e-01 4089 1 1 1 1 102 ARG HG3 1.75 . 1.58 0.27 5.2894e-01 4089 1 1 1 1 102 ARG HD2 2.62 . 3.13 0.23 2.6596e-02 4089 1 1 1 1 102 ARG HD3 3.16 . 3.13 0.22 8.9153e-01 4089 1 1 1 1 102 ARG HE 6.28 . 7.32 0.52 4.5500e-02 4089 1 1 1 1 102 ARG HH11 10.30 M 6.74 0.31 1.5900e-30 4089 1 1 1 1 102 ARG HH12 10.30 M 6.75 0.32 1.3453e-28 4089 1 1 1 1 102 ARG HH21 7.73 M 6.72 0.32 1.5981e-03 4089 1 1 1 1 102 ARG HH22 9.43 M 6.72 0.33 2.1731e-16 4089 1 1 1 1 102 ARG N 120.8 . 120.61 3.9 9.6114e-01 4089 1 1 1 1 102 ARG NE 66.0 . 89.8 12.83 6.3593e-02 4089 1 1 1 1 102 ARG NH1 85.0 . 74.78 11.38 3.6915e-01 4089 1 1 1 1 102 ARG NH2 70.0 M 75.84 11.44 6.0971e-01 4089 1 1 1 1 137 LEU CA 55.9 . 55.65 2.21 9.0993e-01 4089 1 1 1 1 137 LEU CB 42.4 . 42.37 1.86 9.8713e-01 4089 1 1 1 1 137 LEU CG 26.1 . 26.77 1.25 5.9196e-01 4089 1 1 1 1 137 LEU CD1 22.2 . 24.73 1.71 1.3900e-01 4089 1 1 1 1 137 LEU CD2 25.4 . 24.1 1.78 4.6518e-01 4089 1 1 1 1 137 LEU H 7.29 . 8.22 0.65 1.5250e-01 4089 1 1 1 1 137 LEU HA 4.59 . 4.32 0.47 5.6565e-01 4089 1 1 1 1 137 LEU HB2 2.26 . 1.63 0.34 6.3891e-02 4089 1 1 1 1 137 LEU HB3 1.64 . 1.57 0.36 8.4583e-01 4089 1 1 1 1 137 LEU HG 2.30 . 1.54 0.33 2.1277e-02 4089 1 1 1 1 137 LEU HD1 1.26 . 0.77 0.27 6.9553e-02 4089 1 1 1 1 137 LEU HD2 0.91 . 0.76 0.28 5.9216e-01 4089 1 1 1 1 137 LEU N 109.0 M 121.98 4.07 1.4267e-03 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 4089 1 1 1 1 12 ARG ARG 0.45 4089 1 1 1 1 12 ARG CYS 0.36 4089 1 1 1 1 12 ARG LYS 0.11 4089 1 1 1 1 12 ARG GLY 0.05 4089 1 1 1 1 54 HIS GLN 0.18 4089 1 1 1 1 54 HIS LYS 0.17 4089 1 1 1 1 54 HIS HIS 0.16 4089 1 1 1 1 54 HIS CYS 0.12 4089 1 1 1 1 54 HIS GLU 0.12 4089 1 1 1 1 54 HIS ARG 0.11 4089 1 1 1 1 54 HIS LEU 0.04 4089 1 1 1 1 54 HIS MET 0.03 4089 1 1 1 1 54 HIS ILE 0.02 4089 1 1 1 1 58 ILE GLY 0.51 4089 1 1 1 1 58 ILE CYS 0.43 4089 1 1 1 1 58 ILE ILE 0.04 4089 1 1 1 1 102 ARG CYS 0.59 4089 1 1 1 1 102 ARG GLY 0.26 4089 1 1 1 1 102 ARG LYS 0.08 4089 1 1 1 1 102 ARG ARG 0.05 4089 1 1 1 1 137 LEU LEU 0.52 4089 1 1 1 1 137 LEU CYS 0.33 4089 1 1 1 1 137 LEU ALA 0.06 4089 1 1 1 1 137 LEU ARG 0.05 4089 1 1 1 1 137 LEU GLY 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4089 _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 4089 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 4089 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4089 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4089 _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_