################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_pH_5.0_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode pH_5.0_shifts _Assigned_chem_shift_list.Entry_ID 16162 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $pH_5.0_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'These are assignments from 15N NOESY-HSQC and 15N TOCSY-HSQC experiments.' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D 1H-15N NOESY' . . . 16162 1 3 '3D 1H-15N TOCSY' . . . 16162 1 4 '2D 1H-15N HSQC' . . . 16162 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 LYS H H 1 8.694 0.007 . 1 . . . . 752 LYS H . 16162 1 2 . 1 1 2 2 LYS HA H 1 4.418 0.000 . 1 . . . . 752 LYS HA . 16162 1 3 . 1 1 2 2 LYS HB2 H 1 1.794 0.000 . 1 . . . . 752 LYS HB2 . 16162 1 4 . 1 1 2 2 LYS HB3 H 1 1.794 0.000 . 1 . . . . 752 LYS HB3 . 16162 1 5 . 1 1 2 2 LYS HG2 H 1 1.454 0.000 . 1 . . . . 752 LYS HG2 . 16162 1 6 . 1 1 2 2 LYS HG3 H 1 1.454 0.000 . 1 . . . . 752 LYS HG3 . 16162 1 7 . 1 1 2 2 LYS N N 15 125.026 0.049 . 1 . . . . 752 LYS N . 16162 1 8 . 1 1 3 3 LEU H H 1 8.405 0.009 . 1 . . . . 753 LEU H . 16162 1 9 . 1 1 3 3 LEU HA H 1 4.400 0.000 . 1 . . . . 753 LEU HA . 16162 1 10 . 1 1 3 3 LEU HB2 H 1 1.622 0.000 . 1 . . . . 753 LEU HB2 . 16162 1 11 . 1 1 3 3 LEU HB3 H 1 1.622 0.000 . 1 . . . . 753 LEU HB3 . 16162 1 12 . 1 1 3 3 LEU HD11 H 1 0.953 0.000 . 1 . . . . 753 LEU HD11 . 16162 1 13 . 1 1 3 3 LEU HD12 H 1 0.953 0.000 . 1 . . . . 753 LEU HD12 . 16162 1 14 . 1 1 3 3 LEU HD13 H 1 0.953 0.000 . 1 . . . . 753 LEU HD13 . 16162 1 15 . 1 1 3 3 LEU HD21 H 1 0.953 0.000 . 1 . . . . 753 LEU HD21 . 16162 1 16 . 1 1 3 3 LEU HD22 H 1 0.953 0.000 . 1 . . . . 753 LEU HD22 . 16162 1 17 . 1 1 3 3 LEU HD23 H 1 0.953 0.000 . 1 . . . . 753 LEU HD23 . 16162 1 18 . 1 1 3 3 LEU N N 15 125.377 0.070 . 1 . . . . 753 LEU N . 16162 1 19 . 1 1 4 4 LEU H H 1 8.307 0.007 . 1 . . . . 754 LEU H . 16162 1 20 . 1 1 4 4 LEU HA H 1 4.380 0.002 . 1 . . . . 754 LEU HA . 16162 1 21 . 1 1 4 4 LEU HB2 H 1 1.615 0.004 . 1 . . . . 754 LEU HB2 . 16162 1 22 . 1 1 4 4 LEU HB3 H 1 1.615 0.004 . 1 . . . . 754 LEU HB3 . 16162 1 23 . 1 1 4 4 LEU HD11 H 1 0.880 0.000 . 1 . . . . 754 LEU HD11 . 16162 1 24 . 1 1 4 4 LEU HD12 H 1 0.880 0.000 . 1 . . . . 754 LEU HD12 . 16162 1 25 . 1 1 4 4 LEU HD13 H 1 0.880 0.000 . 1 . . . . 754 LEU HD13 . 16162 1 26 . 1 1 4 4 LEU HD21 H 1 0.880 0.000 . 1 . . . . 754 LEU HD21 . 16162 1 27 . 1 1 4 4 LEU HD22 H 1 0.880 0.000 . 1 . . . . 754 LEU HD22 . 16162 1 28 . 1 1 4 4 LEU HD23 H 1 0.880 0.000 . 1 . . . . 754 LEU HD23 . 16162 1 29 . 1 1 4 4 LEU N N 15 124.311 0.056 . 1 . . . . 754 LEU N . 16162 1 30 . 1 1 5 5 MET H H 1 8.291 0.004 . 1 . . . . 755 MET H . 16162 1 31 . 1 1 5 5 MET HA H 1 4.509 0.007 . 1 . . . . 755 MET HA . 16162 1 32 . 1 1 5 5 MET HB2 H 1 2.016 0.007 . 1 . . . . 755 MET HB2 . 16162 1 33 . 1 1 5 5 MET HB3 H 1 2.016 0.007 . 1 . . . . 755 MET HB3 . 16162 1 34 . 1 1 5 5 MET HG2 H 1 2.489 0.000 . 1 . . . . 755 MET HG2 . 16162 1 35 . 1 1 5 5 MET HG3 H 1 2.489 0.000 . 1 . . . . 755 MET HG3 . 16162 1 36 . 1 1 5 5 MET N N 15 122.190 0.039 . 1 . . . . 755 MET N . 16162 1 37 . 1 1 6 6 ILE H H 1 8.169 0.006 . 1 . . . . 756 ILE H . 16162 1 38 . 1 1 6 6 ILE HA H 1 4.144 0.000 . 1 . . . . 756 ILE HA . 16162 1 39 . 1 1 6 6 ILE HB H 1 1.805 0.000 . 1 . . . . 756 ILE HB . 16162 1 40 . 1 1 6 6 ILE HD11 H 1 0.759 0.004 . 1 . . . . 756 ILE HD11 . 16162 1 41 . 1 1 6 6 ILE HD12 H 1 0.759 0.004 . 1 . . . . 756 ILE HD12 . 16162 1 42 . 1 1 6 6 ILE HD13 H 1 0.759 0.004 . 1 . . . . 756 ILE HD13 . 16162 1 43 . 1 1 6 6 ILE HG12 H 1 1.441 0.000 . 1 . . . . 756 ILE HG12 . 16162 1 44 . 1 1 6 6 ILE HG13 H 1 1.441 0.000 . 1 . . . . 756 ILE HG13 . 16162 1 45 . 1 1 6 6 ILE HG21 H 1 1.167 0.000 . 1 . . . . 756 ILE HG21 . 16162 1 46 . 1 1 6 6 ILE HG22 H 1 1.167 0.000 . 1 . . . . 756 ILE HG22 . 16162 1 47 . 1 1 6 6 ILE HG23 H 1 1.167 0.000 . 1 . . . . 756 ILE HG23 . 16162 1 48 . 1 1 6 6 ILE N N 15 123.517 0.054 . 1 . . . . 756 ILE N . 16162 1 49 . 1 1 7 7 ILE H H 1 8.228 0.008 . 1 . . . . 757 ILE H . 16162 1 50 . 1 1 7 7 ILE HA H 1 4.137 0.002 . 1 . . . . 757 ILE HA . 16162 1 51 . 1 1 7 7 ILE HB H 1 1.815 0.001 . 1 . . . . 757 ILE HB . 16162 1 52 . 1 1 7 7 ILE HD11 H 1 0.861 0.004 . 1 . . . . 757 ILE HD11 . 16162 1 53 . 1 1 7 7 ILE HD12 H 1 0.861 0.004 . 1 . . . . 757 ILE HD12 . 16162 1 54 . 1 1 7 7 ILE HD13 H 1 0.861 0.004 . 1 . . . . 757 ILE HD13 . 16162 1 55 . 1 1 7 7 ILE HG12 H 1 1.431 0.000 . 1 . . . . 757 ILE HG12 . 16162 1 56 . 1 1 7 7 ILE HG13 H 1 1.431 0.000 . 1 . . . . 757 ILE HG13 . 16162 1 57 . 1 1 7 7 ILE HG21 H 1 1.157 0.000 . 1 . . . . 757 ILE HG21 . 16162 1 58 . 1 1 7 7 ILE HG22 H 1 1.157 0.000 . 1 . . . . 757 ILE HG22 . 16162 1 59 . 1 1 7 7 ILE HG23 H 1 1.157 0.000 . 1 . . . . 757 ILE HG23 . 16162 1 60 . 1 1 7 7 ILE N N 15 125.804 0.043 . 1 . . . . 757 ILE N . 16162 1 61 . 1 1 8 8 HIS H H 1 8.666 0.010 . 1 . . . . 758 HIS H . 16162 1 62 . 1 1 8 8 HIS HA H 1 4.752 0.000 . 1 . . . . 758 HIS HA . 16162 1 63 . 1 1 8 8 HIS HB2 H 1 3.173 0.000 . 2 . . . . 758 HIS HB2 . 16162 1 64 . 1 1 8 8 HIS HB3 H 1 3.216 0.001 . 2 . . . . 758 HIS HB3 . 16162 1 65 . 1 1 8 8 HIS N N 15 123.513 0.037 . 1 . . . . 758 HIS N . 16162 1 66 . 1 1 9 9 ASP H H 1 8.380 0.007 . 1 . . . . 759 ASP H . 16162 1 67 . 1 1 9 9 ASP HA H 1 4.624 0.004 . 1 . . . . 759 ASP HA . 16162 1 68 . 1 1 9 9 ASP HB2 H 1 2.728 0.005 . 1 . . . . 759 ASP HB2 . 16162 1 69 . 1 1 9 9 ASP HB3 H 1 2.728 0.005 . 1 . . . . 759 ASP HB3 . 16162 1 70 . 1 1 9 9 ASP N N 15 122.044 0.078 . 1 . . . . 759 ASP N . 16162 1 71 . 1 1 10 10 ARG H H 1 8.505 0.008 . 1 . . . . 760 ARG H . 16162 1 72 . 1 1 10 10 ARG HA H 1 4.270 0.000 . 1 . . . . 760 ARG HA . 16162 1 73 . 1 1 10 10 ARG HB2 H 1 1.827 0.000 . 2 . . . . 760 ARG HB2 . 16162 1 74 . 1 1 10 10 ARG HB3 H 1 1.937 0.003 . 2 . . . . 760 ARG HB3 . 16162 1 75 . 1 1 10 10 ARG HD2 H 1 3.201 0.000 . 1 . . . . 760 ARG HD2 . 16162 1 76 . 1 1 10 10 ARG HD3 H 1 3.201 0.000 . 1 . . . . 760 ARG HD3 . 16162 1 77 . 1 1 10 10 ARG HG2 H 1 1.669 0.000 . 1 . . . . 760 ARG HG2 . 16162 1 78 . 1 1 10 10 ARG HG3 H 1 1.669 0.000 . 1 . . . . 760 ARG HG3 . 16162 1 79 . 1 1 10 10 ARG N N 15 122.654 0.040 . 1 . . . . 760 ARG N . 16162 1 80 . 1 1 11 11 ARG H H 1 8.460 0.006 . 1 . . . . 761 ARG H . 16162 1 81 . 1 1 11 11 ARG HA H 1 4.258 0.000 . 1 . . . . 761 ARG HA . 16162 1 82 . 1 1 11 11 ARG HB2 H 1 1.825 0.000 . 1 . . . . 761 ARG HB2 . 16162 1 83 . 1 1 11 11 ARG HB3 H 1 1.825 0.000 . 1 . . . . 761 ARG HB3 . 16162 1 84 . 1 1 11 11 ARG HD2 H 1 3.216 0.000 . 1 . . . . 761 ARG HD2 . 16162 1 85 . 1 1 11 11 ARG HD3 H 1 3.216 0.000 . 1 . . . . 761 ARG HD3 . 16162 1 86 . 1 1 11 11 ARG HG2 H 1 1.646 0.002 . 1 . . . . 761 ARG HG2 . 16162 1 87 . 1 1 11 11 ARG HG3 H 1 1.644 0.001 . 1 . . . . 761 ARG HG3 . 16162 1 88 . 1 1 11 11 ARG N N 15 121.859 0.054 . 1 . . . . 761 ARG N . 16162 1 89 . 1 1 12 12 GLU H H 1 8.341 0.009 . 1 . . . . 762 GLU H . 16162 1 90 . 1 1 12 12 GLU HA H 1 4.218 0.001 . 1 . . . . 762 GLU HA . 16162 1 91 . 1 1 12 12 GLU HB2 H 1 1.960 0.002 . 2 . . . . 762 GLU HB2 . 16162 1 92 . 1 1 12 12 GLU HB3 H 1 2.128 0.000 . 2 . . . . 762 GLU HB3 . 16162 1 93 . 1 1 12 12 GLU HG2 H 1 2.248 0.000 . 1 . . . . 762 GLU HG2 . 16162 1 94 . 1 1 12 12 GLU HG3 H 1 2.248 0.000 . 1 . . . . 762 GLU HG3 . 16162 1 95 . 1 1 12 12 GLU N N 15 120.895 0.068 . 1 . . . . 762 GLU N . 16162 1 96 . 1 1 13 13 PHE H H 1 8.116 0.007 . 1 . . . . 763 PHE H . 16162 1 97 . 1 1 13 13 PHE HA H 1 4.567 0.002 . 1 . . . . 763 PHE HA . 16162 1 98 . 1 1 13 13 PHE HB2 H 1 3.044 0.004 . 2 . . . . 763 PHE HB2 . 16162 1 99 . 1 1 13 13 PHE HB3 H 1 3.211 0.002 . 2 . . . . 763 PHE HB3 . 16162 1 100 . 1 1 13 13 PHE N N 15 120.464 0.053 . 1 . . . . 763 PHE N . 16162 1 101 . 1 1 14 14 ALA H H 1 8.137 0.008 . 1 . . . . 764 ALA H . 16162 1 102 . 1 1 14 14 ALA HA H 1 4.249 0.001 . 1 . . . . 764 ALA HA . 16162 1 103 . 1 1 14 14 ALA HB1 H 1 1.383 0.000 . 1 . . . . 764 ALA HB1 . 16162 1 104 . 1 1 14 14 ALA HB2 H 1 1.383 0.000 . 1 . . . . 764 ALA HB2 . 16162 1 105 . 1 1 14 14 ALA HB3 H 1 1.383 0.000 . 1 . . . . 764 ALA HB3 . 16162 1 106 . 1 1 14 14 ALA N N 15 124.378 0.036 . 1 . . . . 764 ALA N . 16162 1 107 . 1 1 15 15 LYS H H 1 8.029 0.006 . 1 . . . . 765 LYS H . 16162 1 108 . 1 1 15 15 LYS HA H 1 4.183 0.000 . 1 . . . . 765 LYS HA . 16162 1 109 . 1 1 15 15 LYS HB2 H 1 1.726 0.002 . 1 . . . . 765 LYS HB2 . 16162 1 110 . 1 1 15 15 LYS HB3 H 1 1.726 0.002 . 1 . . . . 765 LYS HB3 . 16162 1 111 . 1 1 15 15 LYS HG2 H 1 1.297 0.000 . 2 . . . . 765 LYS HG2 . 16162 1 112 . 1 1 15 15 LYS HG3 H 1 1.366 0.000 . 2 . . . . 765 LYS HG3 . 16162 1 113 . 1 1 15 15 LYS N N 15 119.756 0.072 . 1 . . . . 765 LYS N . 16162 1 114 . 1 1 16 16 PHE H H 1 8.080 0.007 . 1 . . . . 766 PHE H . 16162 1 115 . 1 1 16 16 PHE HA H 1 4.612 0.008 . 1 . . . . 766 PHE HA . 16162 1 116 . 1 1 16 16 PHE HB2 H 1 3.049 0.003 . 2 . . . . 766 PHE HB2 . 16162 1 117 . 1 1 16 16 PHE HB3 H 1 3.189 0.010 . 2 . . . . 766 PHE HB3 . 16162 1 118 . 1 1 16 16 PHE HD1 H 1 7.253 0.000 . 3 . . . . 766 PHE HD1 . 16162 1 119 . 1 1 16 16 PHE HD2 H 1 7.253 0.000 . 3 . . . . 766 PHE HD2 . 16162 1 120 . 1 1 16 16 PHE N N 15 120.254 0.061 . 1 . . . . 766 PHE N . 16162 1 121 . 1 1 17 17 GLU H H 1 8.193 0.007 . 1 . . . . 767 GLU H . 16162 1 122 . 1 1 17 17 GLU HA H 1 4.199 0.000 . 1 . . . . 767 GLU HA . 16162 1 123 . 1 1 17 17 GLU HB2 H 1 1.950 0.000 . 1 . . . . 767 GLU HB2 . 16162 1 124 . 1 1 17 17 GLU HB3 H 1 1.950 0.000 . 1 . . . . 767 GLU HB3 . 16162 1 125 . 1 1 17 17 GLU HG2 H 1 2.240 0.000 . 1 . . . . 767 GLU HG2 . 16162 1 126 . 1 1 17 17 GLU HG3 H 1 2.240 0.000 . 1 . . . . 767 GLU HG3 . 16162 1 127 . 1 1 17 17 GLU N N 15 121.995 0.075 . 1 . . . . 767 GLU N . 16162 1 128 . 1 1 18 18 LYS H H 1 8.192 0.006 . 1 . . . . 768 LYS H . 16162 1 129 . 1 1 18 18 LYS HA H 1 4.195 0.000 . 1 . . . . 768 LYS HA . 16162 1 130 . 1 1 18 18 LYS HB2 H 1 1.839 0.002 . 1 . . . . 768 LYS HB2 . 16162 1 131 . 1 1 18 18 LYS HB3 H 1 1.839 0.002 . 1 . . . . 768 LYS HB3 . 16162 1 132 . 1 1 18 18 LYS HG2 H 1 1.462 0.007 . 1 . . . . 768 LYS HG2 . 16162 1 133 . 1 1 18 18 LYS HG3 H 1 1.462 0.007 . 1 . . . . 768 LYS HG3 . 16162 1 134 . 1 1 18 18 LYS N N 15 121.731 0.067 . 1 . . . . 768 LYS N . 16162 1 135 . 1 1 19 19 GLU H H 1 8.347 0.008 . 1 . . . . 769 GLU H . 16162 1 136 . 1 1 19 19 GLU HA H 1 4.184 0.000 . 1 . . . . 769 GLU HA . 16162 1 137 . 1 1 19 19 GLU HB2 H 1 2.022 0.000 . 1 . . . . 769 GLU HB2 . 16162 1 138 . 1 1 19 19 GLU HB3 H 1 2.035 0.013 . 1 . . . . 769 GLU HB3 . 16162 1 139 . 1 1 19 19 GLU HG2 H 1 2.336 0.007 . 1 . . . . 769 GLU HG2 . 16162 1 140 . 1 1 19 19 GLU HG3 H 1 2.336 0.007 . 1 . . . . 769 GLU HG3 . 16162 1 141 . 1 1 19 19 GLU N N 15 120.590 0.135 . 1 . . . . 769 GLU N . 16162 1 142 . 1 1 20 20 LYS H H 1 8.131 0.009 . 1 . . . . 770 LYS H . 16162 1 143 . 1 1 20 20 LYS HA H 1 4.232 0.004 . 1 . . . . 770 LYS HA . 16162 1 144 . 1 1 20 20 LYS HB2 H 1 1.815 0.024 . 1 . . . . 770 LYS HB2 . 16162 1 145 . 1 1 20 20 LYS HB3 H 1 1.815 0.024 . 1 . . . . 770 LYS HB3 . 16162 1 146 . 1 1 20 20 LYS HG2 H 1 1.416 0.012 . 1 . . . . 770 LYS HG2 . 16162 1 147 . 1 1 20 20 LYS HG3 H 1 1.428 0.000 . 1 . . . . 770 LYS HG3 . 16162 1 148 . 1 1 20 20 LYS N N 15 121.289 0.052 . 1 . . . . 770 LYS N . 16162 1 149 . 1 1 21 21 MET H H 1 8.178 0.006 . 1 . . . . 771 MET H . 16162 1 150 . 1 1 21 21 MET HA H 1 4.419 0.000 . 1 . . . . 771 MET HA . 16162 1 151 . 1 1 21 21 MET HB2 H 1 2.064 0.010 . 1 . . . . 771 MET HB2 . 16162 1 152 . 1 1 21 21 MET HB3 H 1 2.064 0.010 . 1 . . . . 771 MET HB3 . 16162 1 153 . 1 1 21 21 MET HG2 H 1 2.565 0.000 . 2 . . . . 771 MET HG2 . 16162 1 154 . 1 1 21 21 MET HG3 H 1 2.602 0.000 . 2 . . . . 771 MET HG3 . 16162 1 155 . 1 1 21 21 MET N N 15 120.444 0.059 . 1 . . . . 771 MET N . 16162 1 156 . 1 1 22 22 ASN H H 1 8.301 0.008 . 1 . . . . 772 ASN H . 16162 1 157 . 1 1 22 22 ASN HA H 1 4.662 0.002 . 1 . . . . 772 ASN HA . 16162 1 158 . 1 1 22 22 ASN HB2 H 1 2.769 0.011 . 1 . . . . 772 ASN HB2 . 16162 1 159 . 1 1 22 22 ASN HB3 H 1 2.769 0.011 . 1 . . . . 772 ASN HB3 . 16162 1 160 . 1 1 22 22 ASN HD21 H 1 6.896 0.006 . 1 . . . . 772 ASN HD21 . 16162 1 161 . 1 1 22 22 ASN HD22 H 1 7.593 0.008 . 1 . . . . 772 ASN HD22 . 16162 1 162 . 1 1 22 22 ASN N N 15 119.611 0.042 . 1 . . . . 772 ASN N . 16162 1 163 . 1 1 22 22 ASN ND2 N 15 112.813 0.045 . 1 . . . . 772 ASN ND2 . 16162 1 164 . 1 1 23 23 ALA H H 1 8.132 0.007 . 1 . . . . 773 ALA H . 16162 1 165 . 1 1 23 23 ALA HA H 1 4.248 0.000 . 1 . . . . 773 ALA HA . 16162 1 166 . 1 1 23 23 ALA HB1 H 1 1.319 0.000 . 1 . . . . 773 ALA HB1 . 16162 1 167 . 1 1 23 23 ALA HB2 H 1 1.319 0.000 . 1 . . . . 773 ALA HB2 . 16162 1 168 . 1 1 23 23 ALA HB3 H 1 1.319 0.000 . 1 . . . . 773 ALA HB3 . 16162 1 169 . 1 1 23 23 ALA N N 15 124.237 0.046 . 1 . . . . 773 ALA N . 16162 1 170 . 1 1 24 24 LYS H H 1 8.117 0.006 . 1 . . . . 774 LYS H . 16162 1 171 . 1 1 24 24 LYS HA H 1 4.242 0.002 . 1 . . . . 774 LYS HA . 16162 1 172 . 1 1 24 24 LYS HB2 H 1 1.678 0.000 . 1 . . . . 774 LYS HB2 . 16162 1 173 . 1 1 24 24 LYS HB3 H 1 1.678 0.000 . 1 . . . . 774 LYS HB3 . 16162 1 174 . 1 1 24 24 LYS HG2 H 1 1.303 0.004 . 1 . . . . 774 LYS HG2 . 16162 1 175 . 1 1 24 24 LYS HG3 H 1 1.303 0.004 . 1 . . . . 774 LYS HG3 . 16162 1 176 . 1 1 24 24 LYS N N 15 119.716 0.077 . 1 . . . . 774 LYS N . 16162 1 177 . 1 1 25 25 TRP H H 1 7.968 0.006 . 1 . . . . 775 TRP H . 16162 1 178 . 1 1 25 25 TRP HA H 1 4.730 0.000 . 1 . . . . 775 TRP HA . 16162 1 179 . 1 1 25 25 TRP HB2 H 1 3.243 0.006 . 2 . . . . 775 TRP HB2 . 16162 1 180 . 1 1 25 25 TRP HB3 H 1 3.359 0.001 . 2 . . . . 775 TRP HB3 . 16162 1 181 . 1 1 25 25 TRP HD1 H 1 7.252 0.001 . 1 . . . . 775 TRP HD1 . 16162 1 182 . 1 1 25 25 TRP HE1 H 1 10.134 0.008 . 1 . . . . 775 TRP HE1 . 16162 1 183 . 1 1 25 25 TRP N N 15 121.358 0.079 . 1 . . . . 775 TRP N . 16162 1 184 . 1 1 25 25 TRP NE1 N 15 129.521 0.052 . 1 . . . . 775 TRP NE1 . 16162 1 185 . 1 1 26 26 ASP H H 1 8.212 0.009 . 1 . . . . 776 ASP H . 16162 1 186 . 1 1 26 26 ASP HA H 1 4.642 0.001 . 1 . . . . 776 ASP HA . 16162 1 187 . 1 1 26 26 ASP HB2 H 1 2.578 0.003 . 1 . . . . 776 ASP HB2 . 16162 1 188 . 1 1 26 26 ASP HB3 H 1 2.578 0.003 . 1 . . . . 776 ASP HB3 . 16162 1 189 . 1 1 26 26 ASP N N 15 121.692 0.061 . 1 . . . . 776 ASP N . 16162 1 190 . 1 1 27 27 THR H H 1 7.998 0.010 . 1 . . . . 777 THR H . 16162 1 191 . 1 1 27 27 THR HA H 1 4.299 0.000 . 1 . . . . 777 THR HA . 16162 1 192 . 1 1 27 27 THR HG21 H 1 1.203 0.000 . 1 . . . . 777 THR HG21 . 16162 1 193 . 1 1 27 27 THR HG22 H 1 1.203 0.000 . 1 . . . . 777 THR HG22 . 16162 1 194 . 1 1 27 27 THR HG23 H 1 1.203 0.000 . 1 . . . . 777 THR HG23 . 16162 1 195 . 1 1 27 27 THR N N 15 113.979 0.038 . 1 . . . . 777 THR N . 16162 1 196 . 1 1 28 28 GLN H H 1 8.331 0.005 . 1 . . . . 778 GLN H . 16162 1 197 . 1 1 28 28 GLN HA H 1 4.305 0.000 . 1 . . . . 778 GLN HA . 16162 1 198 . 1 1 28 28 GLN HB2 H 1 2.022 0.000 . 2 . . . . 778 GLN HB2 . 16162 1 199 . 1 1 28 28 GLN HB3 H 1 2.131 0.001 . 2 . . . . 778 GLN HB3 . 16162 1 200 . 1 1 28 28 GLN HE21 H 1 6.815 0.010 . 1 . . . . 778 GLN HE21 . 16162 1 201 . 1 1 28 28 GLN HE22 H 1 7.570 0.009 . 1 . . . . 778 GLN HE22 . 16162 1 202 . 1 1 28 28 GLN HG2 H 1 2.359 0.003 . 1 . . . . 778 GLN HG2 . 16162 1 203 . 1 1 28 28 GLN HG3 H 1 2.359 0.003 . 1 . . . . 778 GLN HG3 . 16162 1 204 . 1 1 28 28 GLN N N 15 121.855 0.076 . 1 . . . . 778 GLN N . 16162 1 205 . 1 1 28 28 GLN NE2 N 15 112.673 0.079 . 1 . . . . 778 GLN NE2 . 16162 1 206 . 1 1 29 29 GLU H H 1 8.309 0.007 . 1 . . . . 779 GLU H . 16162 1 207 . 1 1 29 29 GLU HA H 1 4.294 0.015 . 1 . . . . 779 GLU HA . 16162 1 208 . 1 1 29 29 GLU HB2 H 1 1.929 0.004 . 2 . . . . 779 GLU HB2 . 16162 1 209 . 1 1 29 29 GLU HB3 H 1 2.036 0.001 . 2 . . . . 779 GLU HB3 . 16162 1 210 . 1 1 29 29 GLU HG2 H 1 2.283 0.002 . 1 . . . . 779 GLU HG2 . 16162 1 211 . 1 1 29 29 GLU HG3 H 1 2.283 0.002 . 1 . . . . 779 GLU HG3 . 16162 1 212 . 1 1 29 29 GLU N N 15 121.304 0.049 . 1 . . . . 779 GLU N . 16162 1 213 . 1 1 30 30 ASN H H 1 8.400 0.006 . 1 . . . . 780 ASN H . 16162 1 214 . 1 1 30 30 ASN HA H 1 4.932 0.000 . 1 . . . . 780 ASN HA . 16162 1 215 . 1 1 30 30 ASN HB2 H 1 2.703 0.002 . 2 . . . . 780 ASN HB2 . 16162 1 216 . 1 1 30 30 ASN HB3 H 1 2.848 0.001 . 2 . . . . 780 ASN HB3 . 16162 1 217 . 1 1 30 30 ASN HD21 H 1 6.909 0.009 . 1 . . . . 780 ASN HD21 . 16162 1 218 . 1 1 30 30 ASN HD22 H 1 7.655 0.012 . 1 . . . . 780 ASN HD22 . 16162 1 219 . 1 1 30 30 ASN N N 15 121.065 0.046 . 1 . . . . 780 ASN N . 16162 1 220 . 1 1 30 30 ASN ND2 N 15 113.247 0.110 . 1 . . . . 780 ASN ND2 . 16162 1 221 . 1 1 31 31 PRO HA H 1 4.403 0.000 . 1 . . . . 781 PRO HA . 16162 1 222 . 1 1 31 31 PRO HD2 H 1 3.733 0.014 . 1 . . . . 781 PRO HD2 . 16162 1 223 . 1 1 31 31 PRO HD3 H 1 3.733 0.014 . 1 . . . . 781 PRO HD3 . 16162 1 224 . 1 1 32 32 ILE H H 1 8.025 0.006 . 1 . . . . 782 ILE H . 16162 1 225 . 1 1 32 32 ILE HA H 1 4.069 0.002 . 1 . . . . 782 ILE HA . 16162 1 226 . 1 1 32 32 ILE HB H 1 1.771 0.000 . 1 . . . . 782 ILE HB . 16162 1 227 . 1 1 32 32 ILE HG12 H 1 1.109 0.000 . 1 . . . . 782 ILE HG12 . 16162 1 228 . 1 1 32 32 ILE HG13 H 1 1.109 0.000 . 1 . . . . 782 ILE HG13 . 16162 1 229 . 1 1 32 32 ILE HG21 H 1 0.775 0.002 . 1 . . . . 782 ILE HG21 . 16162 1 230 . 1 1 32 32 ILE HG22 H 1 0.775 0.002 . 1 . . . . 782 ILE HG22 . 16162 1 231 . 1 1 32 32 ILE HG23 H 1 0.775 0.002 . 1 . . . . 782 ILE HG23 . 16162 1 232 . 1 1 32 32 ILE N N 15 119.464 0.080 . 1 . . . . 782 ILE N . 16162 1 233 . 1 1 33 33 TYR H H 1 7.980 0.006 . 1 . . . . 783 TYR H . 16162 1 234 . 1 1 33 33 TYR HA H 1 4.608 0.004 . 1 . . . . 783 TYR HA . 16162 1 235 . 1 1 33 33 TYR HB2 H 1 2.931 0.000 . 2 . . . . 783 TYR HB2 . 16162 1 236 . 1 1 33 33 TYR HB3 H 1 3.067 0.000 . 2 . . . . 783 TYR HB3 . 16162 1 237 . 1 1 33 33 TYR N N 15 123.276 0.098 . 1 . . . . 783 TYR N . 16162 1 238 . 1 1 34 34 LYS H H 1 7.983 0.009 . 1 . . . . 784 LYS H . 16162 1 239 . 1 1 34 34 LYS HA H 1 4.317 0.001 . 1 . . . . 784 LYS HA . 16162 1 240 . 1 1 34 34 LYS HB2 H 1 1.678 0.002 . 2 . . . . 784 LYS HB2 . 16162 1 241 . 1 1 34 34 LYS HB3 H 1 1.783 0.003 . 2 . . . . 784 LYS HB3 . 16162 1 242 . 1 1 34 34 LYS HG2 H 1 1.363 0.017 . 1 . . . . 784 LYS HG2 . 16162 1 243 . 1 1 34 34 LYS HG3 H 1 1.363 0.017 . 1 . . . . 784 LYS HG3 . 16162 1 244 . 1 1 34 34 LYS N N 15 123.654 0.065 . 1 . . . . 784 LYS N . 16162 1 245 . 1 1 35 35 SER H H 1 8.230 0.006 . 1 . . . . 785 SER H . 16162 1 246 . 1 1 35 35 SER HA H 1 4.691 0.000 . 1 . . . . 785 SER HA . 16162 1 247 . 1 1 35 35 SER HB2 H 1 3.876 0.000 . 1 . . . . 785 SER HB2 . 16162 1 248 . 1 1 35 35 SER HB3 H 1 3.876 0.000 . 1 . . . . 785 SER HB3 . 16162 1 249 . 1 1 35 35 SER N N 15 118.740 0.040 . 1 . . . . 785 SER N . 16162 1 250 . 1 1 36 36 PRO HA H 1 4.481 0.000 . 1 . . . . 786 PRO HA . 16162 1 251 . 1 1 36 36 PRO HB2 H 1 1.962 0.000 . 1 . . . . 786 PRO HB2 . 16162 1 252 . 1 1 36 36 PRO HB3 H 1 1.962 0.000 . 1 . . . . 786 PRO HB3 . 16162 1 253 . 1 1 36 36 PRO HD2 H 1 3.768 0.000 . 2 . . . . 786 PRO HD2 . 16162 1 254 . 1 1 36 36 PRO HD3 H 1 3.884 0.000 . 2 . . . . 786 PRO HD3 . 16162 1 255 . 1 1 37 37 ILE H H 1 8.078 0.008 . 1 . . . . 787 ILE H . 16162 1 256 . 1 1 37 37 ILE HA H 1 4.133 0.014 . 1 . . . . 787 ILE HA . 16162 1 257 . 1 1 37 37 ILE HB H 1 1.837 0.001 . 1 . . . . 787 ILE HB . 16162 1 258 . 1 1 37 37 ILE HG12 H 1 1.186 0.000 . 1 . . . . 787 ILE HG12 . 16162 1 259 . 1 1 37 37 ILE HG13 H 1 1.186 0.000 . 1 . . . . 787 ILE HG13 . 16162 1 260 . 1 1 37 37 ILE HG21 H 1 0.880 0.001 . 1 . . . . 787 ILE HG21 . 16162 1 261 . 1 1 37 37 ILE HG22 H 1 0.880 0.001 . 1 . . . . 787 ILE HG22 . 16162 1 262 . 1 1 37 37 ILE HG23 H 1 0.880 0.001 . 1 . . . . 787 ILE HG23 . 16162 1 263 . 1 1 37 37 ILE N N 15 120.249 0.059 . 1 . . . . 787 ILE N . 16162 1 264 . 1 1 38 38 ASN H H 1 8.364 0.004 . 1 . . . . 788 ASN H . 16162 1 265 . 1 1 38 38 ASN HA H 1 4.694 0.000 . 1 . . . . 788 ASN HA . 16162 1 266 . 1 1 38 38 ASN HB2 H 1 2.727 0.000 . 1 . . . . 788 ASN HB2 . 16162 1 267 . 1 1 38 38 ASN HB3 H 1 2.727 0.000 . 1 . . . . 788 ASN HB3 . 16162 1 268 . 1 1 38 38 ASN HD21 H 1 6.914 0.008 . 1 . . . . 788 ASN HD21 . 16162 1 269 . 1 1 38 38 ASN HD22 H 1 7.582 0.005 . 1 . . . . 788 ASN HD22 . 16162 1 270 . 1 1 38 38 ASN N N 15 122.201 0.050 . 1 . . . . 788 ASN N . 16162 1 271 . 1 1 38 38 ASN ND2 N 15 112.776 0.017 . 1 . . . . 788 ASN ND2 . 16162 1 272 . 1 1 39 39 ASN H H 1 8.276 0.007 . 1 . . . . 789 ASN H . 16162 1 273 . 1 1 39 39 ASN HA H 1 4.662 0.000 . 1 . . . . 789 ASN HA . 16162 1 274 . 1 1 39 39 ASN HB2 H 1 2.661 0.003 . 1 . . . . 789 ASN HB2 . 16162 1 275 . 1 1 39 39 ASN HB3 H 1 2.662 0.001 . 1 . . . . 789 ASN HB3 . 16162 1 276 . 1 1 39 39 ASN HD21 H 1 6.827 0.011 . 1 . . . . 789 ASN HD21 . 16162 1 277 . 1 1 39 39 ASN HD22 H 1 7.489 0.009 . 1 . . . . 789 ASN HD22 . 16162 1 278 . 1 1 39 39 ASN N N 15 119.773 0.023 . 1 . . . . 789 ASN N . 16162 1 279 . 1 1 39 39 ASN ND2 N 15 112.446 0.084 . 1 . . . . 789 ASN ND2 . 16162 1 280 . 1 1 40 40 PHE H H 1 8.086 0.008 . 1 . . . . 790 PHE H . 16162 1 281 . 1 1 40 40 PHE HA H 1 4.516 0.001 . 1 . . . . 790 PHE HA . 16162 1 282 . 1 1 40 40 PHE HB2 H 1 3.043 0.000 . 2 . . . . 790 PHE HB2 . 16162 1 283 . 1 1 40 40 PHE HB3 H 1 3.135 0.000 . 2 . . . . 790 PHE HB3 . 16162 1 284 . 1 1 40 40 PHE N N 15 120.127 0.055 . 1 . . . . 790 PHE N . 16162 1 285 . 1 1 41 41 LYS H H 1 8.058 0.006 . 1 . . . . 791 LYS H . 16162 1 286 . 1 1 41 41 LYS HA H 1 4.240 0.002 . 1 . . . . 791 LYS HA . 16162 1 287 . 1 1 41 41 LYS HB2 H 1 1.678 0.010 . 1 . . . . 791 LYS HB2 . 16162 1 288 . 1 1 41 41 LYS HB3 H 1 1.687 0.000 . 1 . . . . 791 LYS HB3 . 16162 1 289 . 1 1 41 41 LYS HG2 H 1 1.336 0.000 . 1 . . . . 791 LYS HG2 . 16162 1 290 . 1 1 41 41 LYS HG3 H 1 1.336 0.000 . 1 . . . . 791 LYS HG3 . 16162 1 291 . 1 1 41 41 LYS N N 15 122.221 0.052 . 1 . . . . 791 LYS N . 16162 1 292 . 1 1 42 42 ASN H H 1 8.212 0.006 . 1 . . . . 792 ASN H . 16162 1 293 . 1 1 42 42 ASN HA H 1 4.881 0.000 . 1 . . . . 792 ASN HA . 16162 1 294 . 1 1 42 42 ASN HB2 H 1 2.722 0.003 . 2 . . . . 792 ASN HB2 . 16162 1 295 . 1 1 42 42 ASN HB3 H 1 2.865 0.002 . 2 . . . . 792 ASN HB3 . 16162 1 296 . 1 1 42 42 ASN HD21 H 1 7.051 0.009 . 1 . . . . 792 ASN HD21 . 16162 1 297 . 1 1 42 42 ASN HD22 H 1 7.695 0.008 . 1 . . . . 792 ASN HD22 . 16162 1 298 . 1 1 42 42 ASN N N 15 120.770 0.046 . 1 . . . . 792 ASN N . 16162 1 299 . 1 1 42 42 ASN ND2 N 15 113.150 0.052 . 1 . . . . 792 ASN ND2 . 16162 1 300 . 1 1 43 43 PRO HA H 1 4.403 0.000 . 1 . . . . 793 PRO HA . 16162 1 301 . 1 1 43 43 PRO HB2 H 1 1.969 0.000 . 1 . . . . 793 PRO HB2 . 16162 1 302 . 1 1 43 43 PRO HB3 H 1 1.969 0.000 . 1 . . . . 793 PRO HB3 . 16162 1 303 . 1 1 43 43 PRO HD2 H 1 3.784 0.000 . 1 . . . . 793 PRO HD2 . 16162 1 304 . 1 1 43 43 PRO HD3 H 1 3.784 0.000 . 1 . . . . 793 PRO HD3 . 16162 1 305 . 1 1 43 43 PRO HG2 H 1 1.809 0.000 . 1 . . . . 793 PRO HG2 . 16162 1 306 . 1 1 43 43 PRO HG3 H 1 1.809 0.000 . 1 . . . . 793 PRO HG3 . 16162 1 307 . 1 1 44 44 ASN H H 1 8.367 0.008 . 1 . . . . 794 ASN H . 16162 1 308 . 1 1 44 44 ASN HA H 1 4.675 0.000 . 1 . . . . 794 ASN HA . 16162 1 309 . 1 1 44 44 ASN HB2 H 1 2.706 0.016 . 2 . . . . 794 ASN HB2 . 16162 1 310 . 1 1 44 44 ASN HB3 H 1 2.824 0.002 . 2 . . . . 794 ASN HB3 . 16162 1 311 . 1 1 44 44 ASN HD21 H 1 6.951 0.021 . 1 . . . . 794 ASN HD21 . 16162 1 312 . 1 1 44 44 ASN HD22 H 1 7.607 0.013 . 1 . . . . 794 ASN HD22 . 16162 1 313 . 1 1 44 44 ASN N N 15 117.431 0.043 . 1 . . . . 794 ASN N . 16162 1 314 . 1 1 44 44 ASN ND2 N 15 113.337 0.090 . 1 . . . . 794 ASN ND2 . 16162 1 315 . 1 1 45 45 TYR H H 1 7.939 0.011 . 1 . . . . 795 TYR H . 16162 1 316 . 1 1 45 45 TYR HA H 1 4.481 0.001 . 1 . . . . 795 TYR HA . 16162 1 317 . 1 1 45 45 TYR HB2 H 1 3.030 0.001 . 2 . . . . 795 TYR HB2 . 16162 1 318 . 1 1 45 45 TYR HB3 H 1 3.096 0.006 . 2 . . . . 795 TYR HB3 . 16162 1 319 . 1 1 45 45 TYR N N 15 121.081 0.056 . 1 . . . . 795 TYR N . 16162 1 320 . 1 1 46 46 GLY H H 1 8.304 0.006 . 1 . . . . 796 GLY H . 16162 1 321 . 1 1 46 46 GLY HA2 H 1 3.850 0.000 . 1 . . . . 796 GLY HA2 . 16162 1 322 . 1 1 46 46 GLY HA3 H 1 3.850 0.000 . 1 . . . . 796 GLY HA3 . 16162 1 323 . 1 1 46 46 GLY N N 15 110.966 0.052 . 1 . . . . 796 GLY N . 16162 1 324 . 1 1 47 47 ARG H H 1 7.987 0.009 . 1 . . . . 797 ARG H . 16162 1 325 . 1 1 47 47 ARG HA H 1 4.330 0.000 . 1 . . . . 797 ARG HA . 16162 1 326 . 1 1 47 47 ARG HB2 H 1 1.785 0.000 . 2 . . . . 797 ARG HB2 . 16162 1 327 . 1 1 47 47 ARG HB3 H 1 1.844 0.000 . 2 . . . . 797 ARG HB3 . 16162 1 328 . 1 1 47 47 ARG HD2 H 1 3.219 0.000 . 1 . . . . 797 ARG HD2 . 16162 1 329 . 1 1 47 47 ARG HD3 H 1 3.219 0.000 . 1 . . . . 797 ARG HD3 . 16162 1 330 . 1 1 47 47 ARG HG2 H 1 1.634 0.000 . 1 . . . . 797 ARG HG2 . 16162 1 331 . 1 1 47 47 ARG HG3 H 1 1.634 0.000 . 1 . . . . 797 ARG HG3 . 16162 1 332 . 1 1 47 47 ARG N N 15 120.739 0.064 . 1 . . . . 797 ARG N . 16162 1 333 . 1 1 48 48 LYS H H 1 8.368 0.007 . 1 . . . . 798 LYS H . 16162 1 334 . 1 1 48 48 LYS HA H 1 4.325 0.000 . 1 . . . . 798 LYS HA . 16162 1 335 . 1 1 48 48 LYS HB2 H 1 1.776 0.000 . 2 . . . . 798 LYS HB2 . 16162 1 336 . 1 1 48 48 LYS HB3 H 1 1.852 0.009 . 2 . . . . 798 LYS HB3 . 16162 1 337 . 1 1 48 48 LYS HG2 H 1 1.453 0.000 . 1 . . . . 798 LYS HG2 . 16162 1 338 . 1 1 48 48 LYS HG3 H 1 1.453 0.000 . 1 . . . . 798 LYS HG3 . 16162 1 339 . 1 1 48 48 LYS N N 15 123.087 0.050 . 1 . . . . 798 LYS N . 16162 1 340 . 1 1 49 49 ALA H H 1 8.317 0.008 . 1 . . . . 799 ALA H . 16162 1 341 . 1 1 49 49 ALA HA H 1 4.322 0.006 . 1 . . . . 799 ALA HA . 16162 1 342 . 1 1 49 49 ALA HB1 H 1 1.409 0.000 . 1 . . . . 799 ALA HB1 . 16162 1 343 . 1 1 49 49 ALA HB2 H 1 1.409 0.000 . 1 . . . . 799 ALA HB2 . 16162 1 344 . 1 1 49 49 ALA HB3 H 1 1.409 0.000 . 1 . . . . 799 ALA HB3 . 16162 1 345 . 1 1 49 49 ALA N N 15 125.557 0.056 . 1 . . . . 799 ALA N . 16162 1 346 . 1 1 50 50 GLY H H 1 8.363 0.008 . 1 . . . . 800 GLY H . 16162 1 347 . 1 1 50 50 GLY HA2 H 1 3.973 0.001 . 1 . . . . 800 GLY HA2 . 16162 1 348 . 1 1 50 50 GLY HA3 H 1 3.973 0.001 . 1 . . . . 800 GLY HA3 . 16162 1 349 . 1 1 50 50 GLY N N 15 108.324 0.049 . 1 . . . . 800 GLY N . 16162 1 350 . 1 1 51 51 LEU H H 1 8.198 0.007 . 1 . . . . 801 LEU H . 16162 1 351 . 1 1 51 51 LEU HA H 1 4.360 0.008 . 1 . . . . 801 LEU HA . 16162 1 352 . 1 1 51 51 LEU HB2 H 1 1.656 0.009 . 1 . . . . 801 LEU HB2 . 16162 1 353 . 1 1 51 51 LEU HB3 H 1 1.656 0.009 . 1 . . . . 801 LEU HB3 . 16162 1 354 . 1 1 51 51 LEU HD11 H 1 0.914 0.000 . 1 . . . . 801 LEU HD11 . 16162 1 355 . 1 1 51 51 LEU HD12 H 1 0.914 0.000 . 1 . . . . 801 LEU HD12 . 16162 1 356 . 1 1 51 51 LEU HD13 H 1 0.914 0.000 . 1 . . . . 801 LEU HD13 . 16162 1 357 . 1 1 51 51 LEU HD21 H 1 0.914 0.000 . 1 . . . . 801 LEU HD21 . 16162 1 358 . 1 1 51 51 LEU HD22 H 1 0.914 0.000 . 1 . . . . 801 LEU HD22 . 16162 1 359 . 1 1 51 51 LEU HD23 H 1 0.914 0.000 . 1 . . . . 801 LEU HD23 . 16162 1 360 . 1 1 51 51 LEU HG H 1 1.435 0.000 . 1 . . . . 801 LEU HG . 16162 1 361 . 1 1 51 51 LEU N N 15 122.049 0.039 . 1 . . . . 801 LEU N . 16162 1 362 . 1 1 52 52 GLY H H 1 8.602 0.008 . 1 . . . . 802 GLY H . 16162 1 363 . 1 1 52 52 GLY HA2 H 1 4.022 0.012 . 1 . . . . 802 GLY HA2 . 16162 1 364 . 1 1 52 52 GLY HA3 H 1 4.022 0.012 . 1 . . . . 802 GLY HA3 . 16162 1 365 . 1 1 52 52 GLY N N 15 110.231 0.052 . 1 . . . . 802 GLY N . 16162 1 366 . 1 1 53 53 SER H H 1 8.196 0.017 . 1 . . . . 803 SER H . 16162 1 367 . 1 1 53 53 SER HA H 1 4.400 0.001 . 1 . . . . 803 SER HA . 16162 1 368 . 1 1 53 53 SER HB2 H 1 3.870 0.000 . 1 . . . . 803 SER HB2 . 16162 1 369 . 1 1 53 53 SER HB3 H 1 3.881 0.012 . 1 . . . . 803 SER HB3 . 16162 1 370 . 1 1 53 53 SER N N 15 115.662 0.059 . 1 . . . . 803 SER N . 16162 1 371 . 1 1 54 54 GLU H H 1 8.525 0.008 . 1 . . . . 804 GLU H . 16162 1 372 . 1 1 54 54 GLU HA H 1 4.235 0.005 . 1 . . . . 804 GLU HA . 16162 1 373 . 1 1 54 54 GLU HB2 H 1 1.917 0.000 . 1 . . . . 804 GLU HB2 . 16162 1 374 . 1 1 54 54 GLU HB3 H 1 1.917 0.000 . 1 . . . . 804 GLU HB3 . 16162 1 375 . 1 1 54 54 GLU HG2 H 1 2.169 0.000 . 1 . . . . 804 GLU HG2 . 16162 1 376 . 1 1 54 54 GLU HG3 H 1 2.169 0.000 . 1 . . . . 804 GLU HG3 . 16162 1 377 . 1 1 54 54 GLU N N 15 122.650 0.043 . 1 . . . . 804 GLU N . 16162 1 378 . 1 1 55 55 HIS H H 1 8.423 0.007 . 1 . . . . 805 HIS H . 16162 1 379 . 1 1 55 55 HIS HA H 1 4.669 0.000 . 1 . . . . 805 HIS HA . 16162 1 380 . 1 1 55 55 HIS HB2 H 1 3.078 0.000 . 2 . . . . 805 HIS HB2 . 16162 1 381 . 1 1 55 55 HIS HB3 H 1 3.201 0.000 . 2 . . . . 805 HIS HB3 . 16162 1 382 . 1 1 55 55 HIS N N 15 119.238 0.044 . 1 . . . . 805 HIS N . 16162 1 383 . 1 1 56 56 HIS H H 1 8.383 0.009 . 1 . . . . 806 HIS H . 16162 1 384 . 1 1 56 56 HIS HA H 1 4.484 0.000 . 1 . . . . 806 HIS HA . 16162 1 385 . 1 1 56 56 HIS HB2 H 1 3.176 0.000 . 2 . . . . 806 HIS HB2 . 16162 1 386 . 1 1 56 56 HIS HB3 H 1 3.277 0.000 . 2 . . . . 806 HIS HB3 . 16162 1 387 . 1 1 56 56 HIS N N 15 125.759 0.042 . 1 . . . . 806 HIS N . 16162 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_pH_6.1_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode pH_6.1_shifts _Assigned_chem_shift_list.Entry_ID 16162 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $pH_6.1_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'These are assignments at physiological pH, transfered from the pH 5.0 assignments by acquiring HSQC spectra at various intermediate pH values and tracking the change in peak position.' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16162 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 LEU H H 1 8.380 0.000 . 1 1 . . . 753 L HN . 16162 2 2 . 1 1 3 3 LEU N N 15 125.084 0.000 . 1 1 . . . 753 L N . 16162 2 3 . 1 1 4 4 LEU H H 1 8.270 0.000 . 1 1 . . . 754 L HN . 16162 2 4 . 1 1 4 4 LEU N N 15 123.955 0.000 . 1 1 . . . 754 L N . 16162 2 5 . 1 1 5 5 MET H H 1 8.274 0.000 . 1 1 . . . 755 M HN . 16162 2 6 . 1 1 5 5 MET N N 15 121.970 0.000 . 1 1 . . . 755 M N . 16162 2 7 . 1 1 6 6 ILE H H 1 8.133 0.000 . 1 1 . . . 756 I HN . 16162 2 8 . 1 1 6 6 ILE N N 15 123.160 0.000 . 1 1 . . . 756 I N . 16162 2 9 . 1 1 7 7 ILE H H 1 8.190 0.000 . 1 1 . . . 757 I HN . 16162 2 10 . 1 1 7 7 ILE N N 15 125.449 0.000 . 1 1 . . . 757 I N . 16162 2 11 . 1 1 8 8 HIS H H 1 8.521 0.000 . 1 1 . . . 758 H HN . 16162 2 12 . 1 1 8 8 HIS N N 15 123.735 0.000 . 1 1 . . . 758 H N . 16162 2 13 . 1 1 9 9 ASP H H 1 8.340 0.000 . 1 1 . . . 759 D HN . 16162 2 14 . 1 1 9 9 ASP N N 15 122.017 0.000 . 1 1 . . . 759 D N . 16162 2 15 . 1 1 10 10 ARG H H 1 8.458 0.000 . 1 1 . . . 760 R HN . 16162 2 16 . 1 1 10 10 ARG N N 15 122.394 0.000 . 1 1 . . . 760 R N . 16162 2 17 . 1 1 11 11 ARG H H 1 8.418 0.000 . 1 1 . . . 761 R HN . 16162 2 18 . 1 1 11 11 ARG N N 15 121.753 0.000 . 1 1 . . . 761 R N . 16162 2 19 . 1 1 12 12 GLU H H 1 8.350 0.000 . 1 1 . . . 762 E HN . 16162 2 20 . 1 1 12 12 GLU N N 15 120.915 0.000 . 1 1 . . . 762 E N . 16162 2 21 . 1 1 13 13 PHE H H 1 8.099 0.000 . 1 1 . . . 763 F HN . 16162 2 22 . 1 1 13 13 PHE N N 15 120.317 0.000 . 1 1 . . . 763 F N . 16162 2 23 . 1 1 14 14 ALA H H 1 8.130 0.000 . 1 1 . . . 764 A HN . 16162 2 24 . 1 1 14 14 ALA N N 15 124.302 0.000 . 1 1 . . . 764 A N . 16162 2 25 . 1 1 15 15 LYS H H 1 8.020 0.000 . 1 1 . . . 765 K HN . 16162 2 26 . 1 1 15 15 LYS N N 15 119.768 0.000 . 1 1 . . . 765 K N . 16162 2 27 . 1 1 16 16 PHE H H 1 8.062 0.000 . 1 1 . . . 766 F HN . 16162 2 28 . 1 1 16 16 PHE N N 15 120.112 0.000 . 1 1 . . . 766 F N . 16162 2 29 . 1 1 17 17 GLU H H 1 8.197 0.000 . 1 1 . . . 767 E HN . 16162 2 30 . 1 1 17 17 GLU N N 15 122.023 0.000 . 1 1 . . . 767 E N . 16162 2 31 . 1 1 18 18 LYS H H 1 8.178 0.000 . 1 1 . . . 768 K HN . 16162 2 32 . 1 1 18 18 LYS N N 15 121.633 0.000 . 1 1 . . . 768 K N . 16162 2 33 . 1 1 19 19 GLU H H 1 8.364 0.000 . 1 1 . . . 769 E HN . 16162 2 34 . 1 1 19 19 GLU N N 15 120.547 0.000 . 1 1 . . . 769 E N . 16162 2 35 . 1 1 20 20 LYS H H 1 8.103 0.000 . 1 1 . . . 770 K HN . 16162 2 36 . 1 1 20 20 LYS N N 15 121.073 0.000 . 1 1 . . . 770 K N . 16162 2 37 . 1 1 21 21 MET H H 1 8.164 0.000 . 1 1 . . . 771 M HN . 16162 2 38 . 1 1 21 21 MET N N 15 120.323 0.000 . 1 1 . . . 771 M N . 16162 2 39 . 1 1 22 22 ASN H H 1 8.285 0.000 . 1 1 . . . 772 N HN . 16162 2 40 . 1 1 22 22 ASN HD21 H 1 7.580 0.000 . 2 1 . . . 772 N HD21 . 16162 2 41 . 1 1 22 22 ASN HD22 H 1 6.893 0.000 . 2 1 . . . 772 N HD22 . 16162 2 42 . 1 1 22 22 ASN N N 15 119.499 0.000 . 1 1 . . . 772 N N . 16162 2 43 . 1 1 22 22 ASN ND2 N 15 112.905 0.001 . 1 2 . . . 772 N ND2 . 16162 2 44 . 1 1 23 23 ALA H H 1 8.116 0.000 . 1 1 . . . 773 A HN . 16162 2 45 . 1 1 23 23 ALA N N 15 124.262 0.000 . 1 1 . . . 773 A N . 16162 2 46 . 1 1 24 24 LYS H H 1 8.097 0.000 . 1 1 . . . 774 K HN . 16162 2 47 . 1 1 24 24 LYS N N 15 119.678 0.000 . 1 1 . . . 774 K N . 16162 2 48 . 1 1 25 25 TRP H H 1 7.954 0.000 . 1 1 . . . 775 W HN . 16162 2 49 . 1 1 25 25 TRP HE1 H 1 10.131 0.000 . 1 1 . . . 775 W HE1 . 16162 2 50 . 1 1 25 25 TRP N N 15 121.261 0.000 . 1 1 . . . 775 W N . 16162 2 51 . 1 1 25 25 TRP NE1 N 15 129.479 0.000 . 1 1 . . . 775 W NE1 . 16162 2 52 . 1 1 26 26 ASP H H 1 8.215 0.000 . 1 1 . . . 776 D HN . 16162 2 53 . 1 1 26 26 ASP N N 15 121.691 0.000 . 1 1 . . . 776 D N . 16162 2 54 . 1 1 27 27 THR H H 1 7.977 0.000 . 1 1 . . . 777 T HN . 16162 2 55 . 1 1 27 27 THR N N 15 113.784 0.000 . 1 1 . . . 777 T N . 16162 2 56 . 1 1 28 28 GLN H H 1 8.325 0.000 . 1 1 . . . 778 Q HN . 16162 2 57 . 1 1 28 28 GLN HE21 H 1 7.561 0.000 . 2 1 . . . 778 Q HE21 . 16162 2 58 . 1 1 28 28 GLN HE22 H 1 6.801 0.000 . 2 1 . . . 778 Q HE22 . 16162 2 59 . 1 1 28 28 GLN N N 15 121.792 0.000 . 1 1 . . . 778 Q N . 16162 2 60 . 1 1 28 28 GLN NE2 N 15 112.708 0.004 . 1 2 . . . 778 Q NE2 . 16162 2 61 . 1 1 29 29 GLU H H 1 8.320 0.000 . 1 1 . . . 779 E HN . 16162 2 62 . 1 1 29 29 GLU N N 15 121.308 0.000 . 1 1 . . . 779 E N . 16162 2 63 . 1 1 30 30 ASN H H 1 8.384 0.000 . 1 1 . . . 780 N HN . 16162 2 64 . 1 1 30 30 ASN HD21 H 1 7.641 0.000 . 2 1 . . . 780 N HD21 . 16162 2 65 . 1 1 30 30 ASN HD22 H 1 6.894 0.000 . 2 1 . . . 780 N HD22 . 16162 2 66 . 1 1 30 30 ASN N N 15 120.818 0.000 . 1 1 . . . 780 N N . 16162 2 67 . 1 1 30 30 ASN ND2 N 15 113.281 0.002 . 1 2 . . . 780 N ND2 . 16162 2 68 . 1 1 32 32 ILE H H 1 8.011 0.000 . 1 1 . . . 782 I HN . 16162 2 69 . 1 1 32 32 ILE N N 15 119.405 0.000 . 1 1 . . . 782 I N . 16162 2 70 . 1 1 33 33 TYR H H 1 7.960 0.000 . 1 1 . . . 783 Y HN . 16162 2 71 . 1 1 33 33 TYR N N 15 123.116 0.000 . 1 1 . . . 783 Y N . 16162 2 72 . 1 1 34 34 LYS H H 1 7.972 0.000 . 1 1 . . . 784 K HN . 16162 2 73 . 1 1 34 34 LYS N N 15 123.544 0.000 . 1 1 . . . 784 K N . 16162 2 74 . 1 1 35 35 SER H H 1 8.222 0.000 . 1 1 . . . 785 S HN . 16162 2 75 . 1 1 35 35 SER N N 15 118.638 0.000 . 1 1 . . . 785 S N . 16162 2 76 . 1 1 37 37 ILE H H 1 8.060 0.000 . 1 1 . . . 787 I HN . 16162 2 77 . 1 1 37 37 ILE N N 15 120.087 0.000 . 1 1 . . . 787 I N . 16162 2 78 . 1 1 38 38 ASN H H 1 8.347 0.000 . 1 1 . . . 788 N HN . 16162 2 79 . 1 1 38 38 ASN HD21 H 1 7.577 0.000 . 2 1 . . . 788 N HD21 . 16162 2 80 . 1 1 38 38 ASN HD22 H 1 6.895 0.000 . 2 1 . . . 788 N HD22 . 16162 2 81 . 1 1 38 38 ASN N N 15 121.962 0.000 . 1 1 . . . 788 N N . 16162 2 82 . 1 1 38 38 ASN ND2 N 15 112.870 0.003 . 1 2 . . . 788 N ND2 . 16162 2 83 . 1 1 39 39 ASN H H 1 8.259 0.000 . 1 1 . . . 789 N HN . 16162 2 84 . 1 1 39 39 ASN HD21 H 1 7.477 0.000 . 2 1 . . . 789 N HD21 . 16162 2 85 . 1 1 39 39 ASN HD22 H 1 6.821 0.000 . 2 1 . . . 789 N HD22 . 16162 2 86 . 1 1 39 39 ASN N N 15 119.668 0.000 . 1 1 . . . 789 N N . 16162 2 87 . 1 1 39 39 ASN ND2 N 15 112.447 0.000 . 1 2 . . . 789 N ND2 . 16162 2 88 . 1 1 40 40 PHE H H 1 8.065 0.000 . 1 1 . . . 790 F HN . 16162 2 89 . 1 1 40 40 PHE N N 15 120.145 0.000 . 1 1 . . . 790 F N . 16162 2 90 . 1 1 41 41 LYS H H 1 8.045 0.000 . 1 1 . . . 791 K HN . 16162 2 91 . 1 1 41 41 LYS N N 15 122.070 0.000 . 1 1 . . . 791 K N . 16162 2 92 . 1 1 42 42 ASN H H 1 8.209 0.000 . 1 1 . . . 792 N HN . 16162 2 93 . 1 1 42 42 ASN HD21 H 1 7.682 0.000 . 2 1 . . . 792 N HD21 . 16162 2 94 . 1 1 42 42 ASN HD22 H 1 7.039 0.000 . 2 1 . . . 792 N HD22 . 16162 2 95 . 1 1 42 42 ASN N N 15 120.701 0.000 . 1 1 . . . 792 N N . 16162 2 96 . 1 1 42 42 ASN ND2 N 15 113.227 0.001 . 1 2 . . . 792 N ND2 . 16162 2 97 . 1 1 44 44 ASN H H 1 8.357 0.000 . 1 1 . . . 794 N HN . 16162 2 98 . 1 1 44 44 ASN HD21 H 1 7.591 0.000 . 2 1 . . . 794 N HD21 . 16162 2 99 . 1 1 44 44 ASN HD22 H 1 6.950 0.000 . 2 1 . . . 794 N HD22 . 16162 2 100 . 1 1 44 44 ASN N N 15 117.358 0.000 . 1 1 . . . 794 N N . 16162 2 101 . 1 1 44 44 ASN ND2 N 15 113.414 0.002 . 1 2 . . . 794 N ND2 . 16162 2 102 . 1 1 45 45 TYR H H 1 7.922 0.000 . 1 1 . . . 795 Y HN . 16162 2 103 . 1 1 45 45 TYR N N 15 120.898 0.000 . 1 1 . . . 795 Y N . 16162 2 104 . 1 1 46 46 GLY H H 1 8.290 0.000 . 1 1 . . . 796 G HN . 16162 2 105 . 1 1 46 46 GLY N N 15 110.817 0.000 . 1 1 . . . 796 G N . 16162 2 106 . 1 1 47 47 ARG H H 1 7.987 0.000 . 1 1 . . . 797 R HN . 16162 2 107 . 1 1 47 47 ARG N N 15 120.711 0.000 . 1 1 . . . 797 R N . 16162 2 108 . 1 1 48 48 LYS H H 1 8.359 0.000 . 1 1 . . . 798 K HN . 16162 2 109 . 1 1 48 48 LYS N N 15 122.905 0.000 . 1 1 . . . 798 K N . 16162 2 110 . 1 1 49 49 ALA H H 1 8.293 0.000 . 1 1 . . . 799 A HN . 16162 2 111 . 1 1 49 49 ALA N N 15 125.359 0.000 . 1 1 . . . 799 A N . 16162 2 112 . 1 1 50 50 GLY H H 1 8.348 0.000 . 1 1 . . . 800 G HN . 16162 2 113 . 1 1 50 50 GLY N N 15 108.338 0.000 . 1 1 . . . 800 G N . 16162 2 114 . 1 1 51 51 LEU H H 1 8.168 0.000 . 1 1 . . . 801 L HN . 16162 2 115 . 1 1 51 51 LEU N N 15 121.896 0.000 . 1 1 . . . 801 L N . 16162 2 116 . 1 1 52 52 GLY H H 1 8.589 0.000 . 1 1 . . . 802 G HN . 16162 2 117 . 1 1 52 52 GLY N N 15 110.248 0.000 . 1 1 . . . 802 G N . 16162 2 118 . 1 1 53 53 SER H H 1 8.193 0.000 . 1 1 . . . 803 S HN . 16162 2 119 . 1 1 53 53 SER N N 15 115.609 0.000 . 1 1 . . . 803 S N . 16162 2 120 . 1 1 54 54 GLU H H 1 8.572 0.000 . 1 1 . . . 804 E HN . 16162 2 121 . 1 1 54 54 GLU N N 15 122.555 0.000 . 1 1 . . . 804 E N . 16162 2 122 . 1 1 56 56 HIS H H 1 8.241 0.000 . 1 1 . . . 806 H HN . 16162 2 123 . 1 1 56 56 HIS N N 15 125.493 0.000 . 1 1 . . . 806 H N . 16162 2 stop_ save_