data_AVS_bmrb_pdb_report_4232 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4232 _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 4232 1 1 1 1 11 ARG Anomalous Suspicious Consistent Duplicate Anomalous Duplicate . . 4232 1 1 1 1 14 LEU Anomalous Suspicious Suspicious Duplicate Anomalous Duplicate "CA > CB" 0.9997 4232 1 1 1 1 39 THR Anomalous Consistent Consistent Duplicate Anomalous Duplicate . . 4232 1 1 1 1 44 THR Anomalous Consistent Consistent Duplicate Anomalous Duplicate . . 4232 1 1 1 1 47 ARG Anomalous Suspicious Consistent Duplicate Anomalous Duplicate . . 4232 1 1 1 1 52 ASN Anomalous Consistent Consistent Duplicate Anomalous Duplicate . . 4232 1 1 1 1 54 THR Anomalous Consistent Consistent Duplicate Anomalous Duplicate . . 4232 1 1 1 1 84 ARG Anomalous Suspicious Consistent Duplicate Anomalous Duplicate . . 4232 1 1 1 1 90 ALA Anomalous Consistent Consistent Duplicate Anomalous Duplicate . . 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 4232 1 1 1 1 11 ARG CA 59.43 D 56.95 2.41 3.0346e-01 4232 1 1 1 1 11 ARG CB 41.16 M 30.66 1.77 2.9890e-09 4232 1 1 1 1 11 ARG H 7.95 D 8.24 0.6 6.2886e-01 4232 1 1 1 1 11 ARG HA 3.89 D 4.27 0.44 3.8779e-01 4232 1 1 1 1 11 ARG HB2 1.80 . 1.79 0.28 9.7151e-01 4232 1 1 1 1 11 ARG HB3 1.84 . 1.78 0.28 8.3032e-01 4232 1 1 1 1 11 ARG HG3 1.44 . 1.58 0.27 6.0410e-01 4232 1 1 1 1 11 ARG HD2 3.00 . 3.13 0.23 5.7193e-01 4232 1 1 1 1 11 ARG HD3 3.11 . 3.13 0.22 9.2757e-01 4232 1 1 1 1 11 ARG HE 8.57 . 7.32 0.52 1.6224e-02 4232 1 1 1 1 11 ARG N 115.3 D 120.61 3.9 1.7334e-01 4232 1 1 1 1 11 ARG NE 113.90 . 89.8 12.83 6.0325e-02 4232 1 1 1 1 14 LEU CA 53.34 D 55.65 2.21 2.9591e-01 4232 1 1 1 1 14 LEU CB 55.77 M 42.37 1.86 5.8342e-13 4232 1 1 1 1 14 LEU H 7.46 D 8.22 0.65 2.4231e-01 4232 1 1 1 1 14 LEU HA 4.34 D 4.32 0.47 9.6606e-01 4232 1 1 1 1 14 LEU HB2 1.79 . 1.63 0.34 6.3793e-01 4232 1 1 1 1 14 LEU HB3 1.99 . 1.57 0.36 2.4334e-01 4232 1 1 1 1 14 LEU HG 1.46 . 1.54 0.33 8.0845e-01 4232 1 1 1 1 14 LEU HD1 0.93 . 0.77 0.27 5.5345e-01 4232 1 1 1 1 14 LEU HD2 0.76 . 0.76 0.28 1.0000e+00 4232 1 1 1 1 14 LEU N 118.8 D 121.98 4.07 4.3461e-01 4232 1 1 1 1 39 THR CA 65.09 D 62.15 2.72 2.7975e-01 4232 1 1 1 1 39 THR CB 78.39 M 69.64 1.7 2.6460e-07 4232 1 1 1 1 39 THR H 8.71 D 8.27 0.62 4.7790e-01 4232 1 1 1 1 39 THR HA 3.74 D 4.48 0.5 1.3887e-01 4232 1 1 1 1 39 THR HB 4.29 . 4.17 0.37 7.4569e-01 4232 1 1 1 1 39 THR HG2 1.03 . 1.16 0.28 6.4244e-01 4232 1 1 1 1 39 THR N 119.3 D 115.7 5.05 4.7593e-01 4232 1 1 1 1 44 THR CA 66.08 D 62.15 2.72 1.4850e-01 4232 1 1 1 1 44 THR CB 79.38 M 69.64 1.7 1.0078e-08 4232 1 1 1 1 44 THR H 7.57 D 8.27 0.62 2.5888e-01 4232 1 1 1 1 44 THR HA 3.74 D 4.48 0.5 1.3887e-01 4232 1 1 1 1 44 THR HB 4.00 . 4.17 0.37 6.4590e-01 4232 1 1 1 1 44 THR HG2 1.21 . 1.16 0.28 8.5827e-01 4232 1 1 1 1 44 THR N 118.6 D 115.7 5.05 5.6579e-01 4232 1 1 1 1 47 ARG CA 55.14 D 56.95 2.41 4.5263e-01 4232 1 1 1 1 47 ARG CB 39.96 M 30.66 1.77 1.4864e-07 4232 1 1 1 1 47 ARG H 8.29 D 8.24 0.6 9.3359e-01 4232 1 1 1 1 47 ARG HA 4.65 D 4.27 0.44 3.8779e-01 4232 1 1 1 1 47 ARG HB2 1.83 . 1.79 0.28 8.8640e-01 4232 1 1 1 1 47 ARG HB3 1.93 . 1.78 0.28 5.9216e-01 4232 1 1 1 1 47 ARG HG2 1.79 . 1.58 0.27 4.3670e-01 4232 1 1 1 1 47 ARG HG3 1.90 . 1.58 0.27 2.3594e-01 4232 1 1 1 1 47 ARG HD2 3.11 . 3.13 0.23 9.3071e-01 4232 1 1 1 1 47 ARG HD3 3.26 . 3.13 0.22 5.5458e-01 4232 1 1 1 1 47 ARG HE 7.32 . 7.32 0.52 1.0000e+00 4232 1 1 1 1 47 ARG N 118.8 D 120.61 3.9 6.4257e-01 4232 1 1 1 1 47 ARG NE 113.50 . 89.8 12.83 6.4714e-02 4232 1 1 1 1 52 ASN CA 99.00 M 53.43 1.94 0.0000e+00 4232 1 1 1 1 52 ASN CB 99.00 M 38.66 1.78 0.0000e+00 4232 1 1 1 1 52 ASN H 8.87 D 8.37 0.65 4.4176e-01 4232 1 1 1 1 52 ASN HA 5.20 D 4.7 0.39 1.9982e-01 4232 1 1 1 1 52 ASN HB2 2.51 . 2.8 0.34 3.9369e-01 4232 1 1 1 1 52 ASN HB3 2.72 . 2.78 0.34 8.5992e-01 4232 1 1 1 1 52 ASN HD21 7.69 . 7.27 0.52 4.1927e-01 4232 1 1 1 1 52 ASN HD22 6.84 . 7.2 0.52 4.8874e-01 4232 1 1 1 1 52 ASN N 117.4 D 119.13 4.42 6.9550e-01 4232 1 1 1 1 52 ASN ND2 113.70 . 112.83 2.6 7.3792e-01 4232 1 1 1 1 54 THR CA 71.16 M 62.15 2.72 9.2466e-04 4232 1 1 1 1 54 THR CB 71.85 . 69.64 1.7 1.9360e-01 4232 1 1 1 1 54 THR H 8.99 D 8.27 0.62 2.4552e-01 4232 1 1 1 1 54 THR HA 4.35 D 4.48 0.5 7.9486e-01 4232 1 1 1 1 54 THR HB 4.75 . 4.17 0.37 1.1698e-01 4232 1 1 1 1 54 THR HG2 1.36 . 1.16 0.28 4.7505e-01 4232 1 1 1 1 54 THR N 114.9 D 115.7 5.05 8.7413e-01 4232 1 1 1 1 84 ARG CA 59.69 D 56.95 2.41 2.5557e-01 4232 1 1 1 1 84 ARG CB 41.12 M 30.66 1.77 3.4293e-09 4232 1 1 1 1 84 ARG H 7.67 D 8.24 0.6 3.4211e-01 4232 1 1 1 1 84 ARG HA 3.87 D 4.27 0.44 3.6330e-01 4232 1 1 1 1 84 ARG HB2 1.90 . 1.79 0.28 6.9442e-01 4232 1 1 1 1 84 ARG HB3 1.89 . 1.78 0.28 6.9442e-01 4232 1 1 1 1 84 ARG HG2 1.55 . 1.58 0.27 9.1153e-01 4232 1 1 1 1 84 ARG HG3 1.80 . 1.58 0.27 4.1518e-01 4232 1 1 1 1 84 ARG HD2 3.10 . 3.13 0.23 8.9622e-01 4232 1 1 1 1 84 ARG HD3 3.10 . 3.13 0.22 8.9153e-01 4232 1 1 1 1 84 ARG HE 7.24 . 7.32 0.52 8.7773e-01 4232 1 1 1 1 84 ARG N 119.2 D 120.61 3.9 7.1770e-01 4232 1 1 1 1 84 ARG NE 112.20 . 89.8 12.83 8.0827e-02 4232 1 1 1 1 90 ALA CA 99.00 M 53.16 2.06 0.0000e+00 4232 1 1 1 1 90 ALA CB 99.00 M 18.9 1.85 0.0000e+00 4232 1 1 1 1 90 ALA H 7.88 D 8.2 0.6 5.9380e-01 4232 1 1 1 1 90 ALA HA 4.11 D 4.26 0.42 7.2098e-01 4232 1 1 1 1 90 ALA HB 1.36 . 1.38 0.25 9.3624e-01 4232 1 1 1 1 90 ALA N 129.9 D 123.23 3.7 7.1435e-02 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 4232 1 1 1 1 11 ARG PHE 0.42 4232 1 1 1 1 11 ARG LYS 0.23 4232 1 1 1 1 11 ARG ILE 0.19 4232 1 1 1 1 11 ARG LEU 0.1 4232 1 1 1 1 11 ARG ASP 0.03 4232 1 1 1 1 14 LEU PRO 0.74 4232 1 1 1 1 14 LEU SER 0.21 4232 1 1 1 1 14 LEU GLY 0.03 4232 1 1 1 1 39 THR THR 0.99 4232 1 1 1 1 44 THR THR 0.99 4232 1 1 1 1 47 ARG ASP 0.34 4232 1 1 1 1 47 ARG PHE 0.2 4232 1 1 1 1 47 ARG ASN 0.2 4232 1 1 1 1 47 ARG LEU 0.16 4232 1 1 1 1 47 ARG LYS 0.05 4232 1 1 1 1 47 ARG ILE 0.02 4232 1 1 1 1 54 THR THR 0.99 4232 1 1 1 1 84 ARG PHE 0.43 4232 1 1 1 1 84 ARG ILE 0.22 4232 1 1 1 1 84 ARG LYS 0.21 4232 1 1 1 1 84 ARG LEU 0.08 4232 1 1 1 1 84 ARG ASP 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4232 _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 4232 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 4232 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4232 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4232 _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_