data_AVS_bmrb_pdb_report_4954 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4954 _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 4954 1 1 1 1 3 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4954 1 1 1 1 44 HIS Anomalous Consistent Consistent Anomalous Consistent Anomalous . . 4954 1 1 1 1 63 LEU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4954 1 1 1 1 81 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4954 1 1 1 1 90 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 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 4954 1 1 1 1 3 THR C 177.48 . 174.6 1.8 1.0960e-01 4954 1 1 1 1 3 THR CA 62.97 . 62.15 2.72 7.6306e-01 4954 1 1 1 1 3 THR CB 71.36 . 69.64 1.7 3.1165e-01 4954 1 1 1 1 3 THR CG2 22.31 . 21.44 1.39 5.3138e-01 4954 1 1 1 1 3 THR H 11.06 M 8.27 0.62 6.7953e-06 4954 1 1 1 1 3 THR HA 4.68 . 4.48 0.5 6.8916e-01 4954 1 1 1 1 3 THR HB 4.35 . 4.17 0.37 6.2662e-01 4954 1 1 1 1 3 THR HG2 1.41 . 1.16 0.28 3.7193e-01 4954 1 1 1 1 3 THR N 115.83 . 115.7 5.05 9.7946e-01 4954 1 1 1 1 44 HIS C 175.50 . 175.19 2.14 8.8482e-01 4954 1 1 1 1 44 HIS CA 53.06 . 56.37 2.4 1.6784e-01 4954 1 1 1 1 44 HIS CB 33.50 . 29.95 2.15 9.8705e-02 4954 1 1 1 1 44 HIS H 8.59 . 8.25 0.74 6.4590e-01 4954 1 1 1 1 44 HIS HA 4.85 . 4.62 0.51 6.5200e-01 4954 1 1 1 1 44 HIS HB2 2.88 . 3.12 0.43 5.7675e-01 4954 1 1 1 1 44 HIS HB3 2.31 . 3.11 0.45 7.5440e-02 4954 1 1 1 1 44 HIS HE2 6.46 M 10.43 3.11 2.0177e-01 4954 1 1 1 1 44 HIS N 122.59 . 119.44 4.52 4.8586e-01 4954 1 1 1 1 44 HIS NE2 151.0 M 179.81 13.86 3.7650e-02 4954 1 1 1 1 63 LEU C 174.99 . 176.97 2.09 3.4345e-01 4954 1 1 1 1 63 LEU CA 55.33 . 55.65 2.21 8.8487e-01 4954 1 1 1 1 63 LEU CB 42.02 . 42.37 1.86 8.5074e-01 4954 1 1 1 1 63 LEU CG 29.87 . 26.77 1.25 1.3138e-02 4954 1 1 1 1 63 LEU CD1 24.55 . 24.73 1.71 9.1617e-01 4954 1 1 1 1 63 LEU CD2 29.55 M 24.1 1.78 2.2001e-03 4954 1 1 1 1 63 LEU H 9.81 . 8.22 0.65 1.4439e-02 4954 1 1 1 1 63 LEU HA 4.91 . 4.32 0.47 2.0936e-01 4954 1 1 1 1 63 LEU HB2 1.24 . 1.63 0.34 2.5136e-01 4954 1 1 1 1 63 LEU HB3 1.57 . 1.57 0.36 1.0000e+00 4954 1 1 1 1 63 LEU HG 1.35 . 1.54 0.33 5.6478e-01 4954 1 1 1 1 63 LEU HD1 0.31 . 0.77 0.27 8.8436e-02 4954 1 1 1 1 63 LEU HD2 0.19 . 0.76 0.28 4.1779e-02 4954 1 1 1 1 63 LEU N 125.66 . 121.98 4.07 3.6590e-01 4954 1 1 1 1 81 TRP C 177.36 . 176.1 1.89 5.0499e-01 4954 1 1 1 1 81 TRP CA 55.81 . 57.71 2.65 4.7339e-01 4954 1 1 1 1 81 TRP CB 30.92 . 30.16 2.19 7.2857e-01 4954 1 1 1 1 81 TRP CD1 128.15 . 126.16 1.76 2.5819e-01 4954 1 1 1 1 81 TRP CZ2 114.11 . 114.19 1.09 9.4149e-01 4954 1 1 1 1 81 TRP CH2 119.53 M 123.75 1.34 1.6369e-03 4954 1 1 1 1 81 TRP H 8.59 . 8.35 0.84 7.7510e-01 4954 1 1 1 1 81 TRP HA 5.06 . 4.74 0.55 5.6069e-01 4954 1 1 1 1 81 TRP HB2 3.11 . 3.22 0.36 7.5994e-01 4954 1 1 1 1 81 TRP HB3 2.87 . 3.18 0.36 3.8918e-01 4954 1 1 1 1 81 TRP HD1 7.42 . 7.16 0.34 4.4445e-01 4954 1 1 1 1 81 TRP HE1 9.96 . 10.13 0.53 7.4840e-01 4954 1 1 1 1 81 TRP HE3 7.17 . 7.17 1.03 1.0000e+00 4954 1 1 1 1 81 TRP HZ2 7.50 . 7.14 0.89 6.8585e-01 4954 1 1 1 1 81 TRP HH2 7.23 . 6.82 0.94 6.6271e-01 4954 1 1 1 1 81 TRP N 117.46 . 121.87 4.58 3.3561e-01 4954 1 1 1 1 81 TRP NE1 128.73 . 129.48 2.56 7.6955e-01 4954 1 1 1 1 90 PHE C 175.70 . 175.49 2.13 9.2146e-01 4954 1 1 1 1 90 PHE CA 57.42 . 58.25 2.73 7.6111e-01 4954 1 1 1 1 90 PHE CB 39.64 . 39.95 2.04 8.7922e-01 4954 1 1 1 1 90 PHE H 8.36 . 8.42 0.74 9.3538e-01 4954 1 1 1 1 90 PHE HA 4.62 . 4.62 0.58 1.0000e+00 4954 1 1 1 1 90 PHE HB2 3.11 . 2.99 0.37 7.4569e-01 4954 1 1 1 1 90 PHE HB3 2.95 . 2.97 0.38 9.5803e-01 4954 1 1 1 1 90 PHE HD1 8.21 M 6.91 0.82 1.1288e-01 4954 1 1 1 1 90 PHE HD2 8.21 M 6.89 0.86 1.2481e-01 4954 1 1 1 1 90 PHE N 121.97 . 120.69 4.18 7.5944e-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 4954 1 1 1 1 3 THR THR 0.92 4954 1 1 1 1 3 THR CYS 0.07 4954 1 1 1 1 44 HIS CYS 0.26 4954 1 1 1 1 44 HIS MET 0.24 4954 1 1 1 1 44 HIS GLN 0.15 4954 1 1 1 1 44 HIS LYS 0.13 4954 1 1 1 1 44 HIS HIS 0.06 4954 1 1 1 1 44 HIS ARG 0.04 4954 1 1 1 1 44 HIS TRP 0.04 4954 1 1 1 1 44 HIS GLU 0.02 4954 1 1 1 1 63 LEU CYS 0.35 4954 1 1 1 1 63 LEU LYS 0.33 4954 1 1 1 1 63 LEU ARG 0.25 4954 1 1 1 1 63 LEU MET 0.02 4954 1 1 1 1 63 LEU GLY 0.01 4954 1 1 1 1 81 TRP CYS 0.95 4954 1 1 1 1 81 TRP TRP 0.04 4954 1 1 1 1 90 PHE PHE 0.33 4954 1 1 1 1 90 PHE CYS 0.25 4954 1 1 1 1 90 PHE ASP 0.11 4954 1 1 1 1 90 PHE ILE 0.1 4954 1 1 1 1 90 PHE LEU 0.08 4954 1 1 1 1 90 PHE ASN 0.03 4954 1 1 1 1 90 PHE LYS 0.03 4954 1 1 1 1 90 PHE GLU 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4954 _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 4954 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 4954 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4954 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4954 _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_