data_AVS_bmrb_pdb_report_4064 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4064 _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 4064 1 1 1 1 83 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4064 1 1 1 1 96 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4064 1 1 1 1 98 ASP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4064 1 1 1 1 109 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4064 1 1 1 1 110 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4064 1 1 1 1 135 LEU 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 4064 1 1 1 1 83 HIS C 171.8 . 175.19 2.14 1.1317e-01 4064 1 1 1 1 83 HIS CA 54.2 . 56.37 2.4 3.6591e-01 4064 1 1 1 1 83 HIS CB 30.5 . 29.95 2.15 7.9809e-01 4064 1 1 1 1 83 HIS CE1 140.8 M 136.05 3.58 1.8457e-01 4064 1 1 1 1 83 HIS H 8.82 . 8.25 0.74 4.4114e-01 4064 1 1 1 1 83 HIS HA 4.85 . 4.62 0.51 6.5200e-01 4064 1 1 1 1 83 HIS HB2 3.44 . 3.12 0.43 4.5676e-01 4064 1 1 1 1 83 HIS HB3 2.93 . 3.11 0.45 6.8916e-01 4064 1 1 1 1 83 HIS HD2 6.4 . 7.08 0.5 1.7383e-01 4064 1 1 1 1 83 HIS HE1 7.98 . 8.08 0.57 8.6074e-01 4064 1 1 1 1 83 HIS N 109.8 . 119.44 4.52 3.2946e-02 4064 1 1 1 1 96 HIS C 172.9 . 175.19 2.14 2.8458e-01 4064 1 1 1 1 96 HIS CA 50.6 . 56.37 2.4 1.6209e-02 4064 1 1 1 1 96 HIS CB 33.5 . 29.95 2.15 9.8705e-02 4064 1 1 1 1 96 HIS CD2 117.2 . 119.84 3.3 4.2371e-01 4064 1 1 1 1 96 HIS CE1 141.1 M 136.05 3.58 1.5836e-01 4064 1 1 1 1 96 HIS H 9.03 . 8.25 0.74 2.9186e-01 4064 1 1 1 1 96 HIS HA 5.58 . 4.62 0.51 5.9788e-02 4064 1 1 1 1 96 HIS HB2 2.52 . 3.12 0.43 1.6291e-01 4064 1 1 1 1 96 HIS HB3 2.91 . 3.11 0.45 6.5672e-01 4064 1 1 1 1 96 HIS HD2 7.25 . 7.08 0.5 7.3386e-01 4064 1 1 1 1 96 HIS HE1 8.46 . 8.08 0.57 5.0499e-01 4064 1 1 1 1 96 HIS N 118.6 . 119.44 4.52 8.5257e-01 4064 1 1 1 1 98 ASP C 179.1 . 176.41 1.77 1.2857e-01 4064 1 1 1 1 98 ASP CA 53.8 . 54.52 2.1 7.3171e-01 4064 1 1 1 1 98 ASP CB 39.9 . 40.7 1.67 6.3191e-01 4064 1 1 1 1 98 ASP H 8.08 . 8.33 0.57 6.6095e-01 4064 1 1 1 1 98 ASP HA 4.37 . 4.61 0.31 4.3882e-01 4064 1 1 1 1 98 ASP HB2 3.00 . 2.74 0.29 3.6996e-01 4064 1 1 1 1 98 ASP HB3 0.58 M 2.7 0.29 2.6646e-13 4064 1 1 1 1 98 ASP N 120.1 . 120.73 4.2 8.8076e-01 4064 1 1 1 1 109 GLU C 177.9 . 176.93 2.11 6.4572e-01 4064 1 1 1 1 109 GLU CA 52.3 . 57.42 2.19 1.9392e-02 4064 1 1 1 1 109 GLU CB 27.4 . 30.07 1.84 1.4676e-01 4064 1 1 1 1 109 GLU CG 36.6 . 36.01 1.51 6.9600e-01 4064 1 1 1 1 109 GLU H 8.56 . 8.34 0.61 7.1836e-01 4064 1 1 1 1 109 GLU HA 3.79 . 4.26 0.43 2.7438e-01 4064 1 1 1 1 109 GLU HB2 1.16 S 2.04 0.22 6.3342e-05 4064 1 1 1 1 109 GLU HB3 -0.05 M 2.04 0.23 1.0185e-19 4064 1 1 1 1 109 GLU HG2 2.19 . 2.31 0.21 5.6771e-01 4064 1 1 1 1 109 GLU HG3 1.97 . 2.31 0.21 1.0544e-01 4064 1 1 1 1 109 GLU N 119.00 . 120.68 3.68 6.4801e-01 4064 1 1 1 1 110 TYR C 173.2 . 175.39 1.89 2.4657e-01 4064 1 1 1 1 110 TYR CA 61.9 . 58.02 2.64 1.4164e-01 4064 1 1 1 1 110 TYR CB 41.2 . 39.16 2.23 3.6030e-01 4064 1 1 1 1 110 TYR CD1 137.8 M 132.54 1.35 9.7675e-05 4064 1 1 1 1 110 TYR CD2 137.8 M 132.26 1.99 5.3706e-03 4064 1 1 1 1 110 TYR CE1 118.5 . 117.81 2.09 7.4129e-01 4064 1 1 1 1 110 TYR CE2 118.5 . 117.91 2.6 8.2048e-01 4064 1 1 1 1 110 TYR H 8.28 . 8.37 0.75 9.0448e-01 4064 1 1 1 1 110 TYR HA 3.8 . 4.63 0.56 1.3830e-01 4064 1 1 1 1 110 TYR HB2 2.27 . 2.91 0.37 8.3679e-02 4064 1 1 1 1 110 TYR HB3 1.99 . 2.91 0.37 1.2901e-02 4064 1 1 1 1 110 TYR HD1 5.68 . 6.87 0.65 6.7135e-02 4064 1 1 1 1 110 TYR HD2 5.68 . 6.86 0.68 8.2689e-02 4064 1 1 1 1 110 TYR HE1 6.47 . 6.64 0.58 7.6944e-01 4064 1 1 1 1 110 TYR HE2 6.47 . 6.63 0.61 7.9309e-01 4064 1 1 1 1 110 TYR N 122.1 . 120.79 4.69 7.8000e-01 4064 1 1 1 1 135 LEU C 180.9 . 176.97 2.09 6.0056e-02 4064 1 1 1 1 135 LEU CA 57.5 . 55.65 2.21 4.0253e-01 4064 1 1 1 1 135 LEU CB 41.3 . 42.37 1.86 5.6511e-01 4064 1 1 1 1 135 LEU CG 26.8 . 26.77 1.25 9.8085e-01 4064 1 1 1 1 135 LEU CD1 25.9 . 24.73 1.71 4.9384e-01 4064 1 1 1 1 135 LEU CD2 23.9 . 24.1 1.78 9.1054e-01 4064 1 1 1 1 135 LEU H 12.26 M 8.22 0.65 5.1199e-10 4064 1 1 1 1 135 LEU HA 4.34 . 4.32 0.47 9.6606e-01 4064 1 1 1 1 135 LEU HB2 1.75 . 1.63 0.34 7.2413e-01 4064 1 1 1 1 135 LEU HB3 1.65 . 1.57 0.36 8.2414e-01 4064 1 1 1 1 135 LEU HG 1.77 . 1.54 0.33 4.8582e-01 4064 1 1 1 1 135 LEU HD1 0.69 . 0.77 0.27 7.6700e-01 4064 1 1 1 1 135 LEU HD2 0.92 . 0.76 0.28 5.6771e-01 4064 1 1 1 1 135 LEU N 130.6 . 121.98 4.07 3.4180e-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 4064 1 1 1 1 83 HIS HIS 0.55 4064 1 1 1 1 83 HIS TRP 0.44 4064 1 1 1 1 96 HIS HIS 0.87 4064 1 1 1 1 96 HIS TRP 0.11 4064 1 1 1 1 98 ASP ASP 0.33 4064 1 1 1 1 98 ASP ASN 0.3 4064 1 1 1 1 98 ASP LEU 0.11 4064 1 1 1 1 98 ASP PHE 0.1 4064 1 1 1 1 98 ASP TYR 0.1 4064 1 1 1 1 98 ASP LYS 0.02 4064 1 1 1 1 109 GLU GLU 0.46 4064 1 1 1 1 109 GLU LYS 0.25 4064 1 1 1 1 109 GLU GLN 0.08 4064 1 1 1 1 109 GLU ILE 0.06 4064 1 1 1 1 109 GLU LEU 0.06 4064 1 1 1 1 109 GLU PRO 0.03 4064 1 1 1 1 109 GLU MET 0.02 4064 1 1 1 1 109 GLU ARG 0.01 4064 1 1 1 1 110 TYR GLY 0.97 4064 1 1 1 1 110 TYR TYR 0.02 4064 1 1 1 1 135 LEU LEU 0.9 4064 1 1 1 1 135 LEU ARG 0.08 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4064 _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 4064 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 4064 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4064 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4064 _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_