data_AVS_bmrb_pdb_report_11306 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11306 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 14 ARG Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11306 1 1 1 1 35 LEU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11306 1 1 1 1 57 ARG Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11306 1 1 1 1 63 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11306 1 1 1 1 66 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11306 1 1 1 1 73 MET Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11306 1 1 1 1 74 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11306 1 1 1 1 107 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11306 1 1 1 1 108 ARG Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11306 1 1 1 2 1 ZN UNSUPPORTED . . . . . . . 11306 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 14 ARG C 179.801 . 176.49 2.16 1.2531e-01 11306 1 1 1 1 14 ARG CA 60.362 . 56.95 2.41 1.5684e-01 11306 1 1 1 1 14 ARG CB 32.926 . 30.66 1.77 2.0047e-01 11306 1 1 1 1 14 ARG CG 29.370 . 27.31 1.65 2.1185e-01 11306 1 1 1 1 14 ARG CD 46.050 A 43.1 1.1 7.3223e-03 11306 1 1 1 1 14 ARG H 8.009 . 8.24 0.6 7.0024e-01 11306 1 1 1 1 14 ARG HA 3.909 . 4.27 0.44 4.1196e-01 11306 1 1 1 1 14 ARG HB2 1.910 . 1.79 0.28 6.6823e-01 11306 1 1 1 1 14 ARG HB3 1.910 . 1.78 0.28 6.4244e-01 11306 1 1 1 1 14 ARG HG2 1.772 . 1.58 0.27 4.7702e-01 11306 1 1 1 1 14 ARG HG3 1.823 . 1.58 0.27 3.6812e-01 11306 1 1 1 1 14 ARG HD2 3.100 . 3.13 0.23 8.9622e-01 11306 1 1 1 1 14 ARG HD3 3.136 . 3.13 0.22 9.7824e-01 11306 1 1 1 1 14 ARG HE 7.504 . 7.32 0.52 7.2345e-01 11306 1 1 1 1 14 ARG N 117.984 . 120.61 3.9 5.0074e-01 11306 1 1 1 1 14 ARG NE 111.613 . 89.8 12.83 8.9102e-02 11306 1 1 1 1 35 LEU C 178.512 . 176.97 2.09 4.6064e-01 11306 1 1 1 1 35 LEU CA 59.584 . 55.65 2.21 7.5061e-02 11306 1 1 1 1 35 LEU CB 43.386 . 42.37 1.86 5.8490e-01 11306 1 1 1 1 35 LEU CG 29.729 . 26.77 1.25 1.7923e-02 11306 1 1 1 1 35 LEU CD1 29.736 A 24.73 1.71 3.4172e-03 11306 1 1 1 1 35 LEU CD2 26.116 . 24.1 1.78 2.5739e-01 11306 1 1 1 1 35 LEU H 8.443 . 8.22 0.65 7.3154e-01 11306 1 1 1 1 35 LEU HA 3.701 . 4.32 0.47 1.8783e-01 11306 1 1 1 1 35 LEU HB2 2.003 . 1.63 0.34 2.7262e-01 11306 1 1 1 1 35 LEU HB3 1.172 . 1.57 0.36 2.6892e-01 11306 1 1 1 1 35 LEU HG 1.486 . 1.54 0.33 8.7002e-01 11306 1 1 1 1 35 LEU HD11 0.610 . 0.77 0.27 5.5345e-01 11306 1 1 1 1 35 LEU HD12 0.610 . 0.77 0.27 5.5345e-01 11306 1 1 1 1 35 LEU HD13 0.610 . 0.77 0.27 5.5345e-01 11306 1 1 1 1 35 LEU HD21 0.388 . 0.76 0.28 1.8399e-01 11306 1 1 1 1 35 LEU HD22 0.388 . 0.76 0.28 1.8399e-01 11306 1 1 1 1 35 LEU HD23 0.388 . 0.76 0.28 1.8399e-01 11306 1 1 1 1 35 LEU N 121.144 . 121.98 4.07 8.3726e-01 11306 1 1 1 1 57 ARG C 178.856 . 176.49 2.16 2.7335e-01 11306 1 1 1 1 57 ARG CA 55.314 . 56.95 2.41 4.9724e-01 11306 1 1 1 1 57 ARG CB 35.824 . 30.66 1.77 3.5283e-03 11306 1 1 1 1 57 ARG CG 29.533 . 27.31 1.65 1.7789e-01 11306 1 1 1 1 57 ARG CD 46.013 A 43.1 1.1 8.0926e-03 11306 1 1 1 1 57 ARG H 8.767 . 8.24 0.6 3.7976e-01 11306 1 1 1 1 57 ARG HA 5.422 . 4.27 0.44 8.8400e-03 11306 1 1 1 1 57 ARG HB2 1.587 . 1.79 0.28 4.6845e-01 11306 1 1 1 1 57 ARG HB3 1.624 . 1.78 0.28 5.7743e-01 11306 1 1 1 1 57 ARG HG2 1.536 . 1.58 0.27 8.7055e-01 11306 1 1 1 1 57 ARG HG3 1.680 . 1.58 0.27 7.1111e-01 11306 1 1 1 1 57 ARG HD2 3.215 . 3.13 0.23 7.1171e-01 11306 1 1 1 1 57 ARG HD3 3.245 . 3.13 0.22 6.0116e-01 11306 1 1 1 1 57 ARG HE 7.291 . 7.32 0.52 9.5553e-01 11306 1 1 1 1 57 ARG N 116.924 . 120.61 3.9 3.4459e-01 11306 1 1 1 1 57 ARG NE 110.861 . 89.8 12.83 1.0068e-01 11306 1 1 1 1 63 HIS C 175.206 . 175.19 2.14 9.9403e-01 11306 1 1 1 1 63 HIS CA 63.075 . 56.37 2.4 5.2101e-03 11306 1 1 1 1 63 HIS CB 33.428 . 29.95 2.15 1.0573e-01 11306 1 1 1 1 63 HIS CD2 121.448 . 119.84 3.3 6.2606e-01 11306 1 1 1 1 63 HIS CE1 140.531 A 136.05 3.58 2.1069e-01 11306 1 1 1 1 63 HIS H 7.797 . 8.25 0.74 5.4043e-01 11306 1 1 1 1 63 HIS HA 4.622 . 4.62 0.51 9.9687e-01 11306 1 1 1 1 63 HIS HB2 3.287 . 3.12 0.43 6.9774e-01 11306 1 1 1 1 63 HIS HB3 3.559 . 3.11 0.45 3.1839e-01 11306 1 1 1 1 63 HIS HD2 7.402 . 7.08 0.5 5.1958e-01 11306 1 1 1 1 63 HIS HE1 7.978 . 8.08 0.57 8.5798e-01 11306 1 1 1 1 63 HIS N 123.069 . 119.44 4.52 4.2205e-01 11306 1 1 1 1 66 HIS C 180.760 A 175.19 2.14 9.2465e-03 11306 1 1 1 1 66 HIS CA 61.358 . 56.37 2.4 3.7679e-02 11306 1 1 1 1 66 HIS CB 32.841 . 29.95 2.15 1.7874e-01 11306 1 1 1 1 66 HIS CD2 121.957 . 119.84 3.3 5.2119e-01 11306 1 1 1 1 66 HIS CE1 141.456 A 136.05 3.58 1.3103e-01 11306 1 1 1 1 66 HIS H 8.193 . 8.25 0.74 9.3860e-01 11306 1 1 1 1 66 HIS HA 5.172 . 4.62 0.51 2.7910e-01 11306 1 1 1 1 66 HIS HB2 4.492 . 3.12 0.43 1.4193e-03 11306 1 1 1 1 66 HIS HB3 3.947 . 3.11 0.45 6.2886e-02 11306 1 1 1 1 66 HIS HD2 7.199 . 7.08 0.5 8.1188e-01 11306 1 1 1 1 66 HIS HE1 7.402 . 8.08 0.57 2.3425e-01 11306 1 1 1 1 66 HIS N 118.881 . 119.44 4.52 9.0157e-01 11306 1 1 1 1 73 MET C 182.069 A 176.3 2.13 6.7598e-03 11306 1 1 1 1 73 MET CA 60.799 . 56.16 2.34 4.7426e-02 11306 1 1 1 1 73 MET CB 35.501 . 32.9 2.23 2.4347e-01 11306 1 1 1 1 73 MET CG 34.305 . 32.07 1.45 1.2322e-01 11306 1 1 1 1 73 MET CE 20.289 . 17.21 3.42 3.6796e-01 11306 1 1 1 1 73 MET H 7.997 . 8.26 0.6 6.6114e-01 11306 1 1 1 1 73 MET HA 4.084 . 4.39 0.46 5.0591e-01 11306 1 1 1 1 73 MET HB2 2.174 . 2.03 0.38 7.0473e-01 11306 1 1 1 1 73 MET HB3 2.253 . 2.01 0.36 4.9968e-01 11306 1 1 1 1 73 MET HG2 2.397 . 2.44 0.36 9.0492e-01 11306 1 1 1 1 73 MET HG3 2.715 . 2.41 0.4 4.4576e-01 11306 1 1 1 1 73 MET HE1 2.101 . 1.86 0.47 6.0811e-01 11306 1 1 1 1 73 MET HE2 2.101 . 1.86 0.47 6.0811e-01 11306 1 1 1 1 73 MET HE3 2.101 . 1.86 0.47 6.0811e-01 11306 1 1 1 1 73 MET N 117.329 . 120.1 3.88 4.7512e-01 11306 1 1 1 1 74 TYR C 181.388 A 175.39 1.89 1.5059e-03 11306 1 1 1 1 74 TYR CA 64.036 . 58.02 2.64 2.2680e-02 11306 1 1 1 1 74 TYR CB 41.567 . 39.16 2.23 2.8042e-01 11306 1 1 1 1 74 TYR CD1 135.406 . 132.54 1.35 3.3757e-02 11306 1 1 1 1 74 TYR CD2 135.406 . 132.26 1.99 1.1390e-01 11306 1 1 1 1 74 TYR CE1 120.688 . 117.81 2.09 1.6850e-01 11306 1 1 1 1 74 TYR CE2 120.688 . 117.91 2.6 2.8531e-01 11306 1 1 1 1 74 TYR H 8.857 . 8.37 0.75 5.1612e-01 11306 1 1 1 1 74 TYR HA 4.224 . 4.63 0.56 4.6845e-01 11306 1 1 1 1 74 TYR HB2 3.294 . 2.91 0.37 2.9935e-01 11306 1 1 1 1 74 TYR HB3 3.109 . 2.91 0.37 5.9069e-01 11306 1 1 1 1 74 TYR HD1 7.218 . 6.87 0.65 5.9238e-01 11306 1 1 1 1 74 TYR HD2 7.218 . 6.86 0.68 5.9856e-01 11306 1 1 1 1 74 TYR HE1 6.996 . 6.64 0.58 5.3935e-01 11306 1 1 1 1 74 TYR HE2 6.996 . 6.63 0.61 5.4851e-01 11306 1 1 1 1 74 TYR N 122.339 . 120.79 4.69 7.4119e-01 11306 1 1 1 1 107 PHE C 177.765 . 175.49 2.13 2.8549e-01 11306 1 1 1 1 107 PHE CA 60.058 . 58.25 2.73 5.0780e-01 11306 1 1 1 1 107 PHE CB 41.830 . 39.95 2.04 3.5675e-01 11306 1 1 1 1 107 PHE CD1 134.014 A 131.38 1.38 5.6301e-02 11306 1 1 1 1 107 PHE CD2 134.014 . 131.33 1.48 6.9753e-02 11306 1 1 1 1 107 PHE CE1 133.886 A 130.48 1.29 8.2830e-03 11306 1 1 1 1 107 PHE CE2 133.886 A 130.6 0.97 7.0500e-04 11306 1 1 1 1 107 PHE CZ 132.140 . 129.11 1.68 7.1299e-02 11306 1 1 1 1 107 PHE H 8.357 . 8.42 0.74 9.3215e-01 11306 1 1 1 1 107 PHE HA 4.713 . 4.62 0.58 8.7261e-01 11306 1 1 1 1 107 PHE HB2 3.095 . 2.99 0.37 7.7658e-01 11306 1 1 1 1 107 PHE HB3 3.179 . 2.97 0.38 5.8232e-01 11306 1 1 1 1 107 PHE HD1 7.317 . 6.91 0.82 6.1965e-01 11306 1 1 1 1 107 PHE HD2 7.317 . 6.89 0.86 6.1953e-01 11306 1 1 1 1 107 PHE HE1 7.392 . 6.95 0.82 5.8987e-01 11306 1 1 1 1 107 PHE HE2 7.392 . 6.94 0.86 5.9918e-01 11306 1 1 1 1 107 PHE HZ 7.335 . 6.92 0.8 6.0393e-01 11306 1 1 1 1 107 PHE N 124.389 . 120.69 4.18 3.7620e-01 11306 1 1 1 1 108 ARG C 177.982 . 176.49 2.16 4.8973e-01 11306 1 1 1 1 108 ARG CA 58.232 . 56.95 2.41 5.9476e-01 11306 1 1 1 1 108 ARG CB 33.567 . 30.66 1.77 1.0051e-01 11306 1 1 1 1 108 ARG CG 28.651 . 27.31 1.65 4.1637e-01 11306 1 1 1 1 108 ARG CD 45.639 A 43.1 1.1 2.0989e-02 11306 1 1 1 1 108 ARG H 8.244 . 8.24 0.6 9.9468e-01 11306 1 1 1 1 108 ARG HA 4.023 . 4.27 0.44 5.7455e-01 11306 1 1 1 1 108 ARG HB2 1.826 . 1.79 0.28 8.9770e-01 11306 1 1 1 1 108 ARG HB3 1.826 . 1.78 0.28 8.6951e-01 11306 1 1 1 1 108 ARG HG2 1.738 . 1.58 0.27 5.5842e-01 11306 1 1 1 1 108 ARG HG3 1.738 . 1.58 0.27 5.5842e-01 11306 1 1 1 1 108 ARG HD2 3.231 . 3.13 0.23 6.6057e-01 11306 1 1 1 1 108 ARG HD3 3.299 . 3.13 0.22 4.4238e-01 11306 1 1 1 1 108 ARG N 123.995 . 120.61 3.9 3.8542e-01 11306 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 14 ARG CYS 0.52 11306 1 1 1 1 14 ARG GLY 0.46 11306 1 1 1 1 14 ARG ARG 0.01 11306 1 1 1 1 35 LEU ARG 0.42 11306 1 1 1 1 35 LEU CYS 0.38 11306 1 1 1 1 35 LEU GLY 0.09 11306 1 1 1 1 35 LEU LYS 0.08 11306 1 1 1 1 57 ARG CYS 0.55 11306 1 1 1 1 57 ARG GLY 0.44 11306 1 1 1 1 63 HIS CYS 0.66 11306 1 1 1 1 63 HIS TRP 0.29 11306 1 1 1 1 63 HIS HIS 0.04 11306 1 1 1 1 66 HIS CYS 0.62 11306 1 1 1 1 66 HIS TRP 0.29 11306 1 1 1 1 66 HIS HIS 0.08 11306 1 1 1 1 73 MET CYS 0.87 11306 1 1 1 1 73 MET MET 0.1 11306 1 1 1 1 73 MET ILE 0.01 11306 1 1 1 1 74 TYR CYS 0.82 11306 1 1 1 1 74 TYR TYR 0.09 11306 1 1 1 1 74 TYR GLY 0.07 11306 1 1 1 1 107 PHE CYS 0.95 11306 1 1 1 1 107 PHE GLY 0.03 11306 1 1 1 1 107 PHE PHE 0.01 11306 1 1 1 1 108 ARG CYS 0.52 11306 1 1 1 1 108 ARG GLY 0.44 11306 1 1 1 1 108 ARG ARG 0.03 11306 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11306 _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.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu 11306 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11306 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11306 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11306 _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_