################################### # 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26004 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Standard _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 . _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 '3D HNCO' 1 $13C-15N isotropic 26004 1 2 'HNCACO (H[N[ca[CO]]])' 1 $13C-15N isotropic 26004 1 3 'HNCOCACB (H[N[co[{CA|ca[C]}]]])' 1 $13C-15N isotropic 26004 1 4 '3D HNCACB' 1 $13C-15N isotropic 26004 1 5 '2D 1H-13C HSQC/HMQC' 1 $13C-15N isotropic 26004 1 6 '2D 1H-13C HSQC/HMQC' 1 $13C-15N isotropic 26004 1 7 '2D 1H-13C HSQC/HMQC' 1 $13C-15N isotropic 26004 1 8 '2D 1H-13C HSQC/HMQC' 1 $13C-15N isotropic 26004 1 15 '2D 1H-15N HSQC/HMQC' 1 $13C-15N isotropic 26004 1 16 '3D HCCH-TOCSY' 1 $13C-15N isotropic 26004 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $CcpNmr_Analysis . . 26004 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.Ambiguity_set_ID _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 1 1 ASP HA H 1 4.197 0.004 . 1 . . . . . 1 ASP HA . 26004 1 2 . 1 1 1 1 ASP HB2 H 1 2.641 0.006 . 2 . . . . . 1 ASP HB2 . 26004 1 3 . 1 1 1 1 ASP HB3 H 1 2.783 0.002 . 2 . . . . . 1 ASP HB3 . 26004 1 4 . 1 1 1 1 ASP C C 13 172.190 0.000 . 1 . . . . . 1 ASP C . 26004 1 5 . 1 1 1 1 ASP CA C 13 53.634 0.022 . 1 . . . . . 1 ASP CA . 26004 1 6 . 1 1 1 1 ASP CB C 13 39.916 0.005 . 1 . . . . . 1 ASP CB . 26004 1 7 . 1 1 2 2 GLU H H 1 8.706 0.000 . 1 . . . . . 2 GLU H . 26004 1 8 . 1 1 2 2 GLU HA H 1 4.358 0.004 . 1 . . . . . 2 GLU HA . 26004 1 9 . 1 1 2 2 GLU HB2 H 1 2.013 0.002 . 2 . . . . . 2 GLU HB2 . 26004 1 10 . 1 1 2 2 GLU HB3 H 1 1.864 0.001 . 2 . . . . . 2 GLU HB3 . 26004 1 11 . 1 1 2 2 GLU HG2 H 1 2.212 0.002 . 1 . . . . . 2 GLU HG2 . 26004 1 12 . 1 1 2 2 GLU HG3 H 1 2.212 0.002 . 1 . . . . . 2 GLU HG3 . 26004 1 13 . 1 1 2 2 GLU C C 13 175.803 0.000 . 1 . . . . . 2 GLU C . 26004 1 14 . 1 1 2 2 GLU CA C 13 56.209 0.008 . 1 . . . . . 2 GLU CA . 26004 1 15 . 1 1 2 2 GLU CB C 13 29.850 0.005 . 1 . . . . . 2 GLU CB . 26004 1 16 . 1 1 2 2 GLU CG C 13 35.745 0.004 . 1 . . . . . 2 GLU CG . 26004 1 17 . 1 1 2 2 GLU N N 15 120.817 0.004 . 1 . . . . . 2 GLU N . 26004 1 18 . 1 1 3 3 THR H H 1 8.244 0.003 . 1 . . . . . 3 THR H . 26004 1 19 . 1 1 3 3 THR HA H 1 4.338 0.015 . 1 . . . . . 3 THR HA . 26004 1 20 . 1 1 3 3 THR HB H 1 4.019 0.014 . 1 . . . . . 3 THR HB . 26004 1 21 . 1 1 3 3 THR HG21 H 1 1.125 0.007 . 1 . . . . . 3 THR HG21 . 26004 1 22 . 1 1 3 3 THR HG22 H 1 1.125 0.007 . 1 . . . . . 3 THR HG22 . 26004 1 23 . 1 1 3 3 THR HG23 H 1 1.125 0.007 . 1 . . . . . 3 THR HG23 . 26004 1 24 . 1 1 3 3 THR C C 13 172.835 0.000 . 1 . . . . . 3 THR C . 26004 1 25 . 1 1 3 3 THR CA C 13 59.817 0.045 . 1 . . . . . 3 THR CA . 26004 1 26 . 1 1 3 3 THR CB C 13 69.665 0.039 . 1 . . . . . 3 THR CB . 26004 1 27 . 1 1 3 3 THR CG2 C 13 21.442 0.014 . 1 . . . . . 3 THR CG2 . 26004 1 28 . 1 1 3 3 THR N N 15 118.243 0.041 . 1 . . . . . 3 THR N . 26004 1 29 . 1 1 4 4 PRO HA H 1 4.282 0.006 . 1 . . . . . 4 PRO HA . 26004 1 30 . 1 1 4 4 PRO HB2 H 1 1.830 0.003 . 2 . . . . . 4 PRO HB2 . 26004 1 31 . 1 1 4 4 PRO HB3 H 1 2.077 0.006 . 2 . . . . . 4 PRO HB3 . 26004 1 32 . 1 1 4 4 PRO HG2 H 1 1.694 0.003 . 2 . . . . . 4 PRO HG2 . 26004 1 33 . 1 1 4 4 PRO HG3 H 1 1.756 0.003 . 2 . . . . . 4 PRO HG3 . 26004 1 34 . 1 1 4 4 PRO HD2 H 1 3.230 0.002 . 2 . . . . . 4 PRO HD2 . 26004 1 35 . 1 1 4 4 PRO HD3 H 1 3.252 0.001 . 2 . . . . . 4 PRO HD3 . 26004 1 36 . 1 1 4 4 PRO C C 13 176.598 0.047 . 1 . . . . . 4 PRO C . 26004 1 37 . 1 1 4 4 PRO CA C 13 63.192 0.042 . 1 . . . . . 4 PRO CA . 26004 1 38 . 1 1 4 4 PRO CB C 13 31.970 0.022 . 1 . . . . . 4 PRO CB . 26004 1 39 . 1 1 4 4 PRO CG C 13 27.136 0.024 . 1 . . . . . 4 PRO CG . 26004 1 40 . 1 1 4 4 PRO CD C 13 50.587 0.000 . 1 . . . . . 4 PRO CD . 26004 1 41 . 1 1 5 5 ASP H H 1 8.340 0.003 . 1 . . . . . 5 ASP H . 26004 1 42 . 1 1 5 5 ASP HA H 1 4.424 0.004 . 1 . . . . . 5 ASP HA . 26004 1 43 . 1 1 5 5 ASP HB2 H 1 2.533 0.007 . 2 . . . . . 5 ASP HB2 . 26004 1 44 . 1 1 5 5 ASP HB3 H 1 2.642 0.004 . 2 . . . . . 5 ASP HB3 . 26004 1 45 . 1 1 5 5 ASP C C 13 175.799 0.000 . 1 . . . . . 5 ASP C . 26004 1 46 . 1 1 5 5 ASP CA C 13 54.571 0.047 . 1 . . . . . 5 ASP CA . 26004 1 47 . 1 1 5 5 ASP CB C 13 40.871 0.052 . 1 . . . . . 5 ASP CB . 26004 1 48 . 1 1 5 5 ASP N N 15 119.903 0.043 . 1 . . . . . 5 ASP N . 26004 1 49 . 1 1 6 6 GLU H H 1 7.971 0.003 . 1 . . . . . 6 GLU H . 26004 1 50 . 1 1 6 6 GLU HA H 1 4.358 0.002 . 1 . . . . . 6 GLU HA . 26004 1 51 . 1 1 6 6 GLU HB2 H 1 1.851 0.005 . 2 . . . . . 6 GLU HB2 . 26004 1 52 . 1 1 6 6 GLU HB3 H 1 2.012 0.005 . 2 . . . . . 6 GLU HB3 . 26004 1 53 . 1 1 6 6 GLU HG2 H 1 2.221 0.007 . 1 . . . . . 6 GLU HG2 . 26004 1 54 . 1 1 6 6 GLU HG3 H 1 2.221 0.007 . 1 . . . . . 6 GLU HG3 . 26004 1 55 . 1 1 6 6 GLU C C 13 175.055 0.024 . 1 . . . . . 6 GLU C . 26004 1 56 . 1 1 6 6 GLU CA C 13 55.350 0.036 . 1 . . . . . 6 GLU CA . 26004 1 57 . 1 1 6 6 GLU CB C 13 29.968 0.024 . 1 . . . . . 6 GLU CB . 26004 1 58 . 1 1 6 6 GLU CG C 13 35.613 0.071 . 1 . . . . . 6 GLU CG . 26004 1 59 . 1 1 6 6 GLU N N 15 119.711 0.043 . 1 . . . . . 6 GLU N . 26004 1 60 . 1 1 7 7 CYS H H 1 7.989 0.004 . 1 . . . . . 7 CYS H . 26004 1 61 . 1 1 7 7 CYS HA H 1 4.690 0.005 . 1 . . . . . 7 CYS HA . 26004 1 62 . 1 1 7 7 CYS HB2 H 1 2.936 0.005 . 1 . . . . . 7 CYS HB2 . 26004 1 63 . 1 1 7 7 CYS HB3 H 1 2.936 0.005 . 1 . . . . . 7 CYS HB3 . 26004 1 64 . 1 1 7 7 CYS C C 13 172.839 0.020 . 1 . . . . . 7 CYS C . 26004 1 65 . 1 1 7 7 CYS CA C 13 54.617 0.073 . 1 . . . . . 7 CYS CA . 26004 1 66 . 1 1 7 7 CYS CB C 13 42.642 0.031 . 1 . . . . . 7 CYS CB . 26004 1 67 . 1 1 7 7 CYS N N 15 117.989 0.028 . 1 . . . . . 7 CYS N . 26004 1 68 . 1 1 8 8 VAL H H 1 8.805 0.001 . 1 . . . . . 8 VAL H . 26004 1 69 . 1 1 8 8 VAL HA H 1 4.066 0.007 . 1 . . . . . 8 VAL HA . 26004 1 70 . 1 1 8 8 VAL HB H 1 1.844 0.007 . 1 . . . . . 8 VAL HB . 26004 1 71 . 1 1 8 8 VAL HG11 H 1 1.005 0.004 . 2 . . . . . 8 VAL HG11 . 26004 1 72 . 1 1 8 8 VAL HG12 H 1 1.005 0.004 . 2 . . . . . 8 VAL HG12 . 26004 1 73 . 1 1 8 8 VAL HG13 H 1 1.005 0.004 . 2 . . . . . 8 VAL HG13 . 26004 1 74 . 1 1 8 8 VAL HG21 H 1 1.003 0.011 . 2 . . . . . 8 VAL HG21 . 26004 1 75 . 1 1 8 8 VAL HG22 H 1 1.003 0.011 . 2 . . . . . 8 VAL HG22 . 26004 1 76 . 1 1 8 8 VAL HG23 H 1 1.003 0.011 . 2 . . . . . 8 VAL HG23 . 26004 1 77 . 1 1 8 8 VAL C C 13 174.649 0.025 . 1 . . . . . 8 VAL C . 26004 1 78 . 1 1 8 8 VAL CA C 13 62.937 0.072 . 1 . . . . . 8 VAL CA . 26004 1 79 . 1 1 8 8 VAL CB C 13 32.814 0.041 . 1 . . . . . 8 VAL CB . 26004 1 80 . 1 1 8 8 VAL CG1 C 13 21.575 0.055 . 2 . . . . . 8 VAL CG1 . 26004 1 81 . 1 1 8 8 VAL CG2 C 13 23.703 0.006 . 2 . . . . . 8 VAL CG2 . 26004 1 82 . 1 1 8 8 VAL N N 15 122.497 0.018 . 1 . . . . . 8 VAL N . 26004 1 83 . 1 1 9 9 THR H H 1 8.109 0.002 . 1 . . . . . 9 THR H . 26004 1 84 . 1 1 9 9 THR HA H 1 4.043 0.005 . 1 . . . . . 9 THR HA . 26004 1 85 . 1 1 9 9 THR HB H 1 4.414 0.007 . 1 . . . . . 9 THR HB . 26004 1 86 . 1 1 9 9 THR HG21 H 1 1.199 0.005 . 1 . . . . . 9 THR HG21 . 26004 1 87 . 1 1 9 9 THR HG22 H 1 1.199 0.005 . 1 . . . . . 9 THR HG22 . 26004 1 88 . 1 1 9 9 THR HG23 H 1 1.199 0.005 . 1 . . . . . 9 THR HG23 . 26004 1 89 . 1 1 9 9 THR C C 13 174.716 0.021 . 1 . . . . . 9 THR C . 26004 1 90 . 1 1 9 9 THR CA C 13 61.177 0.069 . 1 . . . . . 9 THR CA . 26004 1 91 . 1 1 9 9 THR CB C 13 70.530 0.048 . 1 . . . . . 9 THR CB . 26004 1 92 . 1 1 9 9 THR CG2 C 13 22.440 0.031 . 1 . . . . . 9 THR CG2 . 26004 1 93 . 1 1 9 9 THR N N 15 116.779 0.035 . 1 . . . . . 9 THR N . 26004 1 94 . 1 1 10 10 ARG H H 1 8.015 0.002 . 1 . . . . . 10 ARG H . 26004 1 95 . 1 1 10 10 ARG HA H 1 3.601 0.005 . 1 . . . . . 10 ARG HA . 26004 1 96 . 1 1 10 10 ARG HB2 H 1 1.653 0.008 . 2 . . . . . 10 ARG HB2 . 26004 1 97 . 1 1 10 10 ARG HB3 H 1 1.723 0.003 . 2 . . . . . 10 ARG HB3 . 26004 1 98 . 1 1 10 10 ARG HG2 H 1 1.482 0.003 . 2 . . . . . 10 ARG HG2 . 26004 1 99 . 1 1 10 10 ARG HG3 H 1 1.559 0.003 . 2 . . . . . 10 ARG HG3 . 26004 1 100 . 1 1 10 10 ARG HD2 H 1 3.130 0.005 . 2 . . . . . 10 ARG HD2 . 26004 1 101 . 1 1 10 10 ARG HD3 H 1 3.215 0.007 . 2 . . . . . 10 ARG HD3 . 26004 1 102 . 1 1 10 10 ARG HE H 1 7.264 0.002 . 1 . . . . . 10 ARG HE . 26004 1 103 . 1 1 10 10 ARG C C 13 177.200 0.001 . 1 . . . . . 10 ARG C . 26004 1 104 . 1 1 10 10 ARG CA C 13 58.423 0.038 . 1 . . . . . 10 ARG CA . 26004 1 105 . 1 1 10 10 ARG CB C 13 30.553 0.023 . 1 . . . . . 10 ARG CB . 26004 1 106 . 1 1 10 10 ARG CG C 13 26.994 0.058 . 1 . . . . . 10 ARG CG . 26004 1 107 . 1 1 10 10 ARG CD C 13 43.287 0.007 . 1 . . . . . 10 ARG CD . 26004 1 108 . 1 1 10 10 ARG CZ C 13 159.406 0.000 . 1 . . . . . 10 ARG CZ . 26004 1 109 . 1 1 10 10 ARG N N 15 118.142 0.021 . 1 . . . . . 10 ARG N . 26004 1 110 . 1 1 10 10 ARG NE N 15 83.655 0.027 . 1 . . . . . 10 ARG NE . 26004 1 111 . 1 1 11 11 GLY H H 1 9.748 0.005 . 1 . . . . . 11 GLY H . 26004 1 112 . 1 1 11 11 GLY HA2 H 1 4.208 0.003 . 2 . . . . . 11 GLY HA2 . 26004 1 113 . 1 1 11 11 GLY HA3 H 1 3.610 0.003 . 2 . . . . . 11 GLY HA3 . 26004 1 114 . 1 1 11 11 GLY C C 13 173.683 0.004 . 1 . . . . . 11 GLY C . 26004 1 115 . 1 1 11 11 GLY CA C 13 44.957 0.039 . 1 . . . . . 11 GLY CA . 26004 1 116 . 1 1 11 11 GLY N N 15 114.190 0.029 . 1 . . . . . 11 GLY N . 26004 1 117 . 1 1 12 12 ASN H H 1 7.630 0.005 . 1 . . . . . 12 ASN H . 26004 1 118 . 1 1 12 12 ASN HA H 1 4.946 0.005 . 1 . . . . . 12 ASN HA . 26004 1 119 . 1 1 12 12 ASN HB2 H 1 2.747 0.003 . 2 . . . . . 12 ASN HB2 . 26004 1 120 . 1 1 12 12 ASN HB3 H 1 2.818 0.002 . 2 . . . . . 12 ASN HB3 . 26004 1 121 . 1 1 12 12 ASN HD21 H 1 6.926 0.005 . 1 . . . . . 12 ASN HD21 . 26004 1 122 . 1 1 12 12 ASN HD22 H 1 6.830 0.006 . 1 . . . . . 12 ASN HD22 . 26004 1 123 . 1 1 12 12 ASN C C 13 173.667 0.001 . 1 . . . . . 12 ASN C . 26004 1 124 . 1 1 12 12 ASN CA C 13 52.642 0.053 . 1 . . . . . 12 ASN CA . 26004 1 125 . 1 1 12 12 ASN CB C 13 40.975 0.028 . 1 . . . . . 12 ASN CB . 26004 1 126 . 1 1 12 12 ASN CG C 13 177.097 0.005 . 1 . . . . . 12 ASN CG . 26004 1 127 . 1 1 12 12 ASN N N 15 118.840 0.014 . 1 . . . . . 12 ASN N . 26004 1 128 . 1 1 12 12 ASN ND2 N 15 115.064 0.041 . 1 . . . . . 12 ASN ND2 . 26004 1 129 . 1 1 13 13 PHE H H 1 8.188 0.002 . 1 . . . . . 13 PHE H . 26004 1 130 . 1 1 13 13 PHE HA H 1 4.664 0.002 . 1 . . . . . 13 PHE HA . 26004 1 131 . 1 1 13 13 PHE HB2 H 1 2.778 0.003 . 2 . . . . . 13 PHE HB2 . 26004 1 132 . 1 1 13 13 PHE HB3 H 1 3.149 0.005 . 2 . . . . . 13 PHE HB3 . 26004 1 133 . 1 1 13 13 PHE HD1 H 1 7.179 0.001 . 1 . . . . . 13 PHE HD1 . 26004 1 134 . 1 1 13 13 PHE HD2 H 1 7.179 0.001 . 1 . . . . . 13 PHE HD2 . 26004 1 135 . 1 1 13 13 PHE HE1 H 1 7.178 0.001 . 1 . . . . . 13 PHE HE1 . 26004 1 136 . 1 1 13 13 PHE HE2 H 1 7.178 0.001 . 1 . . . . . 13 PHE HE2 . 26004 1 137 . 1 1 13 13 PHE HZ H 1 7.176 0.002 . 1 . . . . . 13 PHE HZ . 26004 1 138 . 1 1 13 13 PHE C C 13 173.612 0.013 . 1 . . . . . 13 PHE C . 26004 1 139 . 1 1 13 13 PHE CA C 13 58.699 0.025 . 1 . . . . . 13 PHE CA . 26004 1 140 . 1 1 13 13 PHE CB C 13 39.655 0.034 . 1 . . . . . 13 PHE CB . 26004 1 141 . 1 1 13 13 PHE CD1 C 13 132.644 0.052 . 1 . . . . . 13 PHE CD1 . 26004 1 142 . 1 1 13 13 PHE CD2 C 13 132.644 0.052 . 1 . . . . . 13 PHE CD2 . 26004 1 143 . 1 1 13 13 PHE CE1 C 13 131.559 0.010 . 1 . . . . . 13 PHE CE1 . 26004 1 144 . 1 1 13 13 PHE CE2 C 13 131.559 0.010 . 1 . . . . . 13 PHE CE2 . 26004 1 145 . 1 1 13 13 PHE CZ C 13 129.685 0.044 . 1 . . . . . 13 PHE CZ . 26004 1 146 . 1 1 13 13 PHE N N 15 118.048 0.017 . 1 . . . . . 13 PHE N . 26004 1 147 . 1 1 14 14 CYS H H 1 6.976 0.007 . 1 . . . . . 14 CYS H . 26004 1 148 . 1 1 14 14 CYS HA H 1 4.464 0.005 . 1 . . . . . 14 CYS HA . 26004 1 149 . 1 1 14 14 CYS HB2 H 1 2.762 0.008 . 2 . . . . . 14 CYS HB2 . 26004 1 150 . 1 1 14 14 CYS HB3 H 1 2.913 0.010 . 2 . . . . . 14 CYS HB3 . 26004 1 151 . 1 1 14 14 CYS CA C 13 51.950 0.051 . 1 . . . . . 14 CYS CA . 26004 1 152 . 1 1 14 14 CYS CB C 13 46.989 0.074 . 1 . . . . . 14 CYS CB . 26004 1 153 . 1 1 14 14 CYS N N 15 121.318 0.028 . 1 . . . . . 14 CYS N . 26004 1 154 . 1 1 15 15 ALA HA H 1 3.938 0.004 . 1 . . . . . 15 ALA HA . 26004 1 155 . 1 1 15 15 ALA HB1 H 1 0.981 0.007 . 1 . . . . . 15 ALA HB1 . 26004 1 156 . 1 1 15 15 ALA HB2 H 1 0.981 0.007 . 1 . . . . . 15 ALA HB2 . 26004 1 157 . 1 1 15 15 ALA HB3 H 1 0.981 0.007 . 1 . . . . . 15 ALA HB3 . 26004 1 158 . 1 1 15 15 ALA C C 13 175.840 0.000 . 1 . . . . . 15 ALA C . 26004 1 159 . 1 1 15 15 ALA CA C 13 50.869 0.061 . 1 . . . . . 15 ALA CA . 26004 1 160 . 1 1 15 15 ALA CB C 13 19.796 0.053 . 1 . . . . . 15 ALA CB . 26004 1 161 . 1 1 16 16 THR H H 1 8.062 0.005 . 1 . . . . . 16 THR H . 26004 1 162 . 1 1 16 16 THR HA H 1 4.154 0.004 . 1 . . . . . 16 THR HA . 26004 1 163 . 1 1 16 16 THR HB H 1 4.129 0.003 . 1 . . . . . 16 THR HB . 26004 1 164 . 1 1 16 16 THR HG21 H 1 1.215 0.009 . 1 . . . . . 16 THR HG21 . 26004 1 165 . 1 1 16 16 THR HG22 H 1 1.215 0.009 . 1 . . . . . 16 THR HG22 . 26004 1 166 . 1 1 16 16 THR HG23 H 1 1.215 0.009 . 1 . . . . . 16 THR HG23 . 26004 1 167 . 1 1 16 16 THR C C 13 175.840 0.000 . 1 . . . . . 16 THR C . 26004 1 168 . 1 1 16 16 THR CA C 13 60.997 0.022 . 1 . . . . . 16 THR CA . 26004 1 169 . 1 1 16 16 THR CB C 13 69.171 0.062 . 1 . . . . . 16 THR CB . 26004 1 170 . 1 1 16 16 THR CG2 C 13 22.021 0.034 . 1 . . . . . 16 THR CG2 . 26004 1 171 . 1 1 16 16 THR N N 15 114.768 0.031 . 1 . . . . . 16 THR N . 26004 1 172 . 1 1 17 17 PRO HA H 1 4.142 0.003 . 1 . . . . . 17 PRO HA . 26004 1 173 . 1 1 17 17 PRO HB2 H 1 1.761 0.002 . 2 . . . . . 17 PRO HB2 . 26004 1 174 . 1 1 17 17 PRO HB3 H 1 1.887 0.004 . 2 . . . . . 17 PRO HB3 . 26004 1 175 . 1 1 17 17 PRO HG2 H 1 1.875 0.002 . 2 . . . . . 17 PRO HG2 . 26004 1 176 . 1 1 17 17 PRO HG3 H 1 1.921 0.002 . 2 . . . . . 17 PRO HG3 . 26004 1 177 . 1 1 17 17 PRO HD2 H 1 3.690 0.010 . 2 . . . . . 17 PRO HD2 . 26004 1 178 . 1 1 17 17 PRO HD3 H 1 3.626 0.006 . 2 . . . . . 17 PRO HD3 . 26004 1 179 . 1 1 17 17 PRO C C 13 177.532 0.029 . 1 . . . . . 17 PRO C . 26004 1 180 . 1 1 17 17 PRO CA C 13 64.512 0.029 . 1 . . . . . 17 PRO CA . 26004 1 181 . 1 1 17 17 PRO CB C 13 31.667 0.009 . 1 . . . . . 17 PRO CB . 26004 1 182 . 1 1 17 17 PRO CG C 13 27.480 0.008 . 1 . . . . . 17 PRO CG . 26004 1 183 . 1 1 17 17 PRO CD C 13 51.460 0.005 . 1 . . . . . 17 PRO CD . 26004 1 184 . 1 1 18 18 GLU H H 1 8.730 0.004 . 1 . . . . . 18 GLU H . 26004 1 185 . 1 1 18 18 GLU HA H 1 4.099 0.003 . 1 . . . . . 18 GLU HA . 26004 1 186 . 1 1 18 18 GLU HB2 H 1 1.936 0.012 . 2 . . . . . 18 GLU HB2 . 26004 1 187 . 1 1 18 18 GLU HB3 H 1 1.977 0.006 . 2 . . . . . 18 GLU HB3 . 26004 1 188 . 1 1 18 18 GLU HG2 H 1 2.245 0.005 . 1 . . . . . 18 GLU HG2 . 26004 1 189 . 1 1 18 18 GLU HG3 H 1 2.245 0.005 . 1 . . . . . 18 GLU HG3 . 26004 1 190 . 1 1 18 18 GLU C C 13 176.625 0.021 . 1 . . . . . 18 GLU C . 26004 1 191 . 1 1 18 18 GLU CA C 13 58.200 0.046 . 1 . . . . . 18 GLU CA . 26004 1 192 . 1 1 18 18 GLU CB C 13 29.196 0.024 . 1 . . . . . 18 GLU CB . 26004 1 193 . 1 1 18 18 GLU CG C 13 36.088 0.000 . 1 . . . . . 18 GLU CG . 26004 1 194 . 1 1 18 18 GLU N N 15 119.412 0.044 . 1 . . . . . 18 GLU N . 26004 1 195 . 1 1 19 19 VAL H H 1 7.536 0.002 . 1 . . . . . 19 VAL H . 26004 1 196 . 1 1 19 19 VAL HA H 1 4.003 0.002 . 1 . . . . . 19 VAL HA . 26004 1 197 . 1 1 19 19 VAL HB H 1 1.861 0.006 . 1 . . . . . 19 VAL HB . 26004 1 198 . 1 1 19 19 VAL HG11 H 1 0.634 0.010 . 2 . . . . . 19 VAL HG11 . 26004 1 199 . 1 1 19 19 VAL HG12 H 1 0.634 0.010 . 2 . . . . . 19 VAL HG12 . 26004 1 200 . 1 1 19 19 VAL HG13 H 1 0.634 0.010 . 2 . . . . . 19 VAL HG13 . 26004 1 201 . 1 1 19 19 VAL HG21 H 1 0.796 0.001 . 2 . . . . . 19 VAL HG21 . 26004 1 202 . 1 1 19 19 VAL HG22 H 1 0.796 0.001 . 2 . . . . . 19 VAL HG22 . 26004 1 203 . 1 1 19 19 VAL HG23 H 1 0.796 0.001 . 2 . . . . . 19 VAL HG23 . 26004 1 204 . 1 1 19 19 VAL C C 13 176.021 0.017 . 1 . . . . . 19 VAL C . 26004 1 205 . 1 1 19 19 VAL CA C 13 62.783 0.032 . 1 . . . . . 19 VAL CA . 26004 1 206 . 1 1 19 19 VAL CB C 13 33.173 0.019 . 1 . . . . . 19 VAL CB . 26004 1 207 . 1 1 19 19 VAL CG1 C 13 20.896 0.004 . 2 . . . . . 19 VAL CG1 . 26004 1 208 . 1 1 19 19 VAL CG2 C 13 20.762 0.022 . 2 . . . . . 19 VAL CG2 . 26004 1 209 . 1 1 19 19 VAL N N 15 116.702 0.043 . 1 . . . . . 19 VAL N . 26004 1 210 . 1 1 20 20 HIS H H 1 8.110 0.002 . 1 . . . . . 20 HIS H . 26004 1 211 . 1 1 20 20 HIS HA H 1 4.588 0.004 . 1 . . . . . 20 HIS HA . 26004 1 212 . 1 1 20 20 HIS HB2 H 1 3.323 0.006 . 2 . . . . . 20 HIS HB2 . 26004 1 213 . 1 1 20 20 HIS HB3 H 1 2.947 0.002 . 2 . . . . . 20 HIS HB3 . 26004 1 214 . 1 1 20 20 HIS HD2 H 1 7.224 0.002 . 1 . . . . . 20 HIS HD2 . 26004 1 215 . 1 1 20 20 HIS HE1 H 1 8.475 0.004 . 1 . . . . . 20 HIS HE1 . 26004 1 216 . 1 1 20 20 HIS C C 13 174.808 0.000 . 1 . . . . . 20 HIS C . 26004 1 217 . 1 1 20 20 HIS CA C 13 56.165 0.017 . 1 . . . . . 20 HIS CA . 26004 1 218 . 1 1 20 20 HIS CB C 13 29.332 0.021 . 1 . . . . . 20 HIS CB . 26004 1 219 . 1 1 20 20 HIS CD2 C 13 120.564 0.039 . 1 . . . . . 20 HIS CD2 . 26004 1 220 . 1 1 20 20 HIS CE1 C 13 136.536 0.068 . 1 . . . . . 20 HIS CE1 . 26004 1 221 . 1 1 20 20 HIS N N 15 117.204 0.022 . 1 . . . . . 20 HIS N . 26004 1 222 . 1 1 21 21 GLY H H 1 8.019 0.003 . 1 . . . . . 21 GLY H . 26004 1 223 . 1 1 21 21 GLY HA2 H 1 3.782 0.002 . 2 . . . . . 21 GLY HA2 . 26004 1 224 . 1 1 21 21 GLY HA3 H 1 3.947 0.002 . 2 . . . . . 21 GLY HA3 . 26004 1 225 . 1 1 21 21 GLY C C 13 172.507 0.000 . 1 . . . . . 21 GLY C . 26004 1 226 . 1 1 21 21 GLY CA C 13 44.772 0.039 . 1 . . . . . 21 GLY CA . 26004 1 227 . 1 1 21 21 GLY N N 15 109.129 0.039 . 1 . . . . . 21 GLY N . 26004 1 228 . 1 1 22 22 ASP H H 1 8.231 0.003 . 1 . . . . . 22 ASP H . 26004 1 229 . 1 1 22 22 ASP HA H 1 4.567 0.005 . 1 . . . . . 22 ASP HA . 26004 1 230 . 1 1 22 22 ASP HB2 H 1 2.427 0.003 . 2 . . . . . 22 ASP HB2 . 26004 1 231 . 1 1 22 22 ASP HB3 H 1 2.779 0.003 . 2 . . . . . 22 ASP HB3 . 26004 1 232 . 1 1 22 22 ASP C C 13 175.832 0.013 . 1 . . . . . 22 ASP C . 26004 1 233 . 1 1 22 22 ASP CA C 13 53.991 0.069 . 1 . . . . . 22 ASP CA . 26004 1 234 . 1 1 22 22 ASP CB C 13 41.319 0.027 . 1 . . . . . 22 ASP CB . 26004 1 235 . 1 1 22 22 ASP N N 15 119.236 0.050 . 1 . . . . . 22 ASP N . 26004 1 236 . 1 1 23 23 TRP H H 1 8.297 0.010 . 1 . . . . . 23 TRP H . 26004 1 237 . 1 1 23 23 TRP HA H 1 4.724 0.004 . 1 . . . . . 23 TRP HA . 26004 1 238 . 1 1 23 23 TRP HB2 H 1 2.999 0.012 . 2 . . . . . 23 TRP HB2 . 26004 1 239 . 1 1 23 23 TRP HB3 H 1 3.427 0.007 . 2 . . . . . 23 TRP HB3 . 26004 1 240 . 1 1 23 23 TRP HD1 H 1 7.116 0.001 . 1 . . . . . 23 TRP HD1 . 26004 1 241 . 1 1 23 23 TRP HE3 H 1 7.589 0.001 . 1 . . . . . 23 TRP HE3 . 26004 1 242 . 1 1 23 23 TRP HZ2 H 1 7.376 0.000 . 1 . . . . . 23 TRP HZ2 . 26004 1 243 . 1 1 23 23 TRP HZ3 H 1 7.069 0.001 . 1 . . . . . 23 TRP HZ3 . 26004 1 244 . 1 1 23 23 TRP HH2 H 1 7.138 0.000 . 1 . . . . . 23 TRP HH2 . 26004 1 245 . 1 1 23 23 TRP C C 13 176.357 0.067 . 1 . . . . . 23 TRP C . 26004 1 246 . 1 1 23 23 TRP CA C 13 56.076 0.073 . 1 . . . . . 23 TRP CA . 26004 1 247 . 1 1 23 23 TRP CB C 13 30.591 0.051 . 1 . . . . . 23 TRP CB . 26004 1 248 . 1 1 23 23 TRP CD1 C 13 126.745 0.020 . 1 . . . . . 23 TRP CD1 . 26004 1 249 . 1 1 23 23 TRP CE3 C 13 120.895 0.005 . 1 . . . . . 23 TRP CE3 . 26004 1 250 . 1 1 23 23 TRP CZ2 C 13 114.792 0.030 . 1 . . . . . 23 TRP CZ2 . 26004 1 251 . 1 1 23 23 TRP CZ3 C 13 121.080 0.006 . 1 . . . . . 23 TRP CZ3 . 26004 1 252 . 1 1 23 23 TRP CH2 C 13 124.577 0.012 . 1 . . . . . 23 TRP CH2 . 26004 1 253 . 1 1 23 23 TRP N N 15 123.132 0.053 . 1 . . . . . 23 TRP N . 26004 1 254 . 1 1 24 24 CYS H H 1 8.719 0.001 . 1 . . . . . 24 CYS H . 26004 1 255 . 1 1 24 24 CYS HA H 1 4.932 0.001 . 1 . . . . . 24 CYS HA . 26004 1 256 . 1 1 24 24 CYS HB2 H 1 2.593 0.001 . 2 . . . . . 24 CYS HB2 . 26004 1 257 . 1 1 24 24 CYS HB3 H 1 2.787 0.005 . 2 . . . . . 24 CYS HB3 . 26004 1 258 . 1 1 24 24 CYS C C 13 175.551 0.003 . 1 . . . . . 24 CYS C . 26004 1 259 . 1 1 24 24 CYS CA C 13 55.464 0.033 . 1 . . . . . 24 CYS CA . 26004 1 260 . 1 1 24 24 CYS CB C 13 39.903 0.014 . 1 . . . . . 24 CYS CB . 26004 1 261 . 1 1 24 24 CYS N N 15 119.470 0.052 . 1 . . . . . 24 CYS N . 26004 1 262 . 1 1 25 25 CYS H H 1 9.296 0.003 . 1 . . . . . 25 CYS H . 26004 1 263 . 1 1 25 25 CYS HA H 1 4.424 0.005 . 1 . . . . . 25 CYS HA . 26004 1 264 . 1 1 25 25 CYS HB2 H 1 2.491 0.004 . 2 . . . . . 25 CYS HB2 . 26004 1 265 . 1 1 25 25 CYS HB3 H 1 3.176 0.003 . 2 . . . . . 25 CYS HB3 . 26004 1 266 . 1 1 25 25 CYS C C 13 175.276 0.012 . 1 . . . . . 25 CYS C . 26004 1 267 . 1 1 25 25 CYS CA C 13 54.523 0.045 . 1 . . . . . 25 CYS CA . 26004 1 268 . 1 1 25 25 CYS CB C 13 41.425 0.035 . 1 . . . . . 25 CYS CB . 26004 1 269 . 1 1 25 25 CYS N N 15 120.863 0.039 . 1 . . . . . 25 CYS N . 26004 1 270 . 1 1 26 26 GLY H H 1 8.649 0.002 . 1 . . . . . 26 GLY H . 26004 1 271 . 1 1 26 26 GLY HA2 H 1 3.740 0.005 . 1 . . . . . 26 GLY HA2 . 26004 1 272 . 1 1 26 26 GLY HA3 H 1 3.740 0.005 . 1 . . . . . 26 GLY HA3 . 26004 1 273 . 1 1 26 26 GLY C C 13 174.775 0.023 . 1 . . . . . 26 GLY C . 26004 1 274 . 1 1 26 26 GLY CA C 13 47.505 0.032 . 1 . . . . . 26 GLY CA . 26004 1 275 . 1 1 26 26 GLY N N 15 108.080 0.033 . 1 . . . . . 26 GLY N . 26004 1 276 . 1 1 27 27 SER H H 1 8.663 0.003 . 1 . . . . . 27 SER H . 26004 1 277 . 1 1 27 27 SER HA H 1 4.387 0.006 . 1 . . . . . 27 SER HA . 26004 1 278 . 1 1 27 27 SER HB2 H 1 3.832 0.010 . 2 . . . . . 27 SER HB2 . 26004 1 279 . 1 1 27 27 SER HB3 H 1 3.983 0.008 . 2 . . . . . 27 SER HB3 . 26004 1 280 . 1 1 27 27 SER C C 13 174.762 0.044 . 1 . . . . . 27 SER C . 26004 1 281 . 1 1 27 27 SER CA C 13 58.299 0.034 . 1 . . . . . 27 SER CA . 26004 1 282 . 1 1 27 27 SER CB C 13 63.217 0.043 . 1 . . . . . 27 SER CB . 26004 1 283 . 1 1 27 27 SER N N 15 119.919 0.026 . 1 . . . . . 27 SER N . 26004 1 284 . 1 1 28 28 LEU H H 1 7.811 0.004 . 1 . . . . . 28 LEU H . 26004 1 285 . 1 1 28 28 LEU HA H 1 4.309 0.010 . 1 . . . . . 28 LEU HA . 26004 1 286 . 1 1 28 28 LEU HB2 H 1 1.115 0.004 . 2 . . . . . 28 LEU HB2 . 26004 1 287 . 1 1 28 28 LEU HB3 H 1 2.053 0.010 . 2 . . . . . 28 LEU HB3 . 26004 1 288 . 1 1 28 28 LEU HG H 1 1.656 0.004 . 1 . . . . . 28 LEU HG . 26004 1 289 . 1 1 28 28 LEU HD11 H 1 0.675 0.003 . 2 . . . . . 28 LEU HD11 . 26004 1 290 . 1 1 28 28 LEU HD12 H 1 0.675 0.003 . 2 . . . . . 28 LEU HD12 . 26004 1 291 . 1 1 28 28 LEU HD13 H 1 0.675 0.003 . 2 . . . . . 28 LEU HD13 . 26004 1 292 . 1 1 28 28 LEU HD21 H 1 0.814 0.004 . 2 . . . . . 28 LEU HD21 . 26004 1 293 . 1 1 28 28 LEU HD22 H 1 0.814 0.004 . 2 . . . . . 28 LEU HD22 . 26004 1 294 . 1 1 28 28 LEU HD23 H 1 0.814 0.004 . 2 . . . . . 28 LEU HD23 . 26004 1 295 . 1 1 28 28 LEU C C 13 175.241 0.009 . 1 . . . . . 28 LEU C . 26004 1 296 . 1 1 28 28 LEU CA C 13 55.007 0.034 . 1 . . . . . 28 LEU CA . 26004 1 297 . 1 1 28 28 LEU CB C 13 43.045 0.036 . 1 . . . . . 28 LEU CB . 26004 1 298 . 1 1 28 28 LEU CG C 13 26.909 0.044 . 1 . . . . . 28 LEU CG . 26004 1 299 . 1 1 28 28 LEU CD1 C 13 22.882 0.025 . 2 . . . . . 28 LEU CD1 . 26004 1 300 . 1 1 28 28 LEU CD2 C 13 26.563 0.063 . 2 . . . . . 28 LEU CD2 . 26004 1 301 . 1 1 28 28 LEU N N 15 122.794 0.042 . 1 . . . . . 28 LEU N . 26004 1 302 . 1 1 29 29 LYS H H 1 9.199 0.004 . 1 . . . . . 29 LYS H . 26004 1 303 . 1 1 29 29 LYS HA H 1 4.640 0.004 . 1 . . . . . 29 LYS HA . 26004 1 304 . 1 1 29 29 LYS HB2 H 1 1.569 0.004 . 1 . . . . . 29 LYS HB2 . 26004 1 305 . 1 1 29 29 LYS HB3 H 1 1.569 0.004 . 1 . . . . . 29 LYS HB3 . 26004 1 306 . 1 1 29 29 LYS HG2 H 1 1.280 0.007 . 2 . . . . . 29 LYS HG2 . 26004 1 307 . 1 1 29 29 LYS HG3 H 1 1.347 0.008 . 2 . . . . . 29 LYS HG3 . 26004 1 308 . 1 1 29 29 LYS HD2 H 1 1.570 0.004 . 2 . . . . . 29 LYS HD2 . 26004 1 309 . 1 1 29 29 LYS HD3 H 1 1.573 0.010 . 2 . . . . . 29 LYS HD3 . 26004 1 310 . 1 1 29 29 LYS HE2 H 1 2.892 0.004 . 1 . . . . . 29 LYS HE2 . 26004 1 311 . 1 1 29 29 LYS HE3 H 1 2.892 0.004 . 1 . . . . . 29 LYS HE3 . 26004 1 312 . 1 1 29 29 LYS HZ1 H 1 7.402 0.000 . 1 . . . . . 29 LYS HZ1 . 26004 1 313 . 1 1 29 29 LYS HZ2 H 1 7.402 0.000 . 1 . . . . . 29 LYS HZ2 . 26004 1 314 . 1 1 29 29 LYS HZ3 H 1 7.402 0.000 . 1 . . . . . 29 LYS HZ3 . 26004 1 315 . 1 1 29 29 LYS C C 13 175.005 0.053 . 1 . . . . . 29 LYS C . 26004 1 316 . 1 1 29 29 LYS CA C 13 53.850 0.061 . 1 . . . . . 29 LYS CA . 26004 1 317 . 1 1 29 29 LYS CB C 13 36.119 0.029 . 1 . . . . . 29 LYS CB . 26004 1 318 . 1 1 29 29 LYS CG C 13 24.568 0.028 . 1 . . . . . 29 LYS CG . 26004 1 319 . 1 1 29 29 LYS CD C 13 28.787 0.022 . 1 . . . . . 29 LYS CD . 26004 1 320 . 1 1 29 29 LYS CE C 13 42.213 0.018 . 1 . . . . . 29 LYS CE . 26004 1 321 . 1 1 29 29 LYS N N 15 119.183 0.029 . 1 . . . . . 29 LYS N . 26004 1 322 . 1 1 29 29 LYS NZ N 15 32.532 0.000 . 1 . . . . . 29 LYS NZ . 26004 1 323 . 1 1 30 30 CYS H H 1 8.744 0.002 . 1 . . . . . 30 CYS H . 26004 1 324 . 1 1 30 30 CYS HA H 1 4.533 0.002 . 1 . . . . . 30 CYS HA . 26004 1 325 . 1 1 30 30 CYS HB2 H 1 2.948 0.013 . 2 . . . . . 30 CYS HB2 . 26004 1 326 . 1 1 30 30 CYS HB3 H 1 2.743 0.002 . 2 . . . . . 30 CYS HB3 . 26004 1 327 . 1 1 30 30 CYS C C 13 174.396 0.045 . 1 . . . . . 30 CYS C . 26004 1 328 . 1 1 30 30 CYS CA C 13 56.200 0.039 . 1 . . . . . 30 CYS CA . 26004 1 329 . 1 1 30 30 CYS CB C 13 39.762 0.046 . 1 . . . . . 30 CYS CB . 26004 1 330 . 1 1 30 30 CYS N N 15 122.126 0.046 . 1 . . . . . 30 CYS N . 26004 1 331 . 1 1 31 31 VAL H H 1 8.718 0.002 . 1 . . . . . 31 VAL H . 26004 1 332 . 1 1 31 31 VAL HA H 1 4.141 0.004 . 1 . . . . . 31 VAL HA . 26004 1 333 . 1 1 31 31 VAL HB H 1 1.763 0.005 . 1 . . . . . 31 VAL HB . 26004 1 334 . 1 1 31 31 VAL HG11 H 1 0.805 0.004 . 2 . . . . . 31 VAL HG11 . 26004 1 335 . 1 1 31 31 VAL HG12 H 1 0.805 0.004 . 2 . . . . . 31 VAL HG12 . 26004 1 336 . 1 1 31 31 VAL HG13 H 1 0.805 0.004 . 2 . . . . . 31 VAL HG13 . 26004 1 337 . 1 1 31 31 VAL HG21 H 1 0.846 0.003 . 2 . . . . . 31 VAL HG21 . 26004 1 338 . 1 1 31 31 VAL HG22 H 1 0.846 0.003 . 2 . . . . . 31 VAL HG22 . 26004 1 339 . 1 1 31 31 VAL HG23 H 1 0.846 0.003 . 2 . . . . . 31 VAL HG23 . 26004 1 340 . 1 1 31 31 VAL C C 13 175.426 0.036 . 1 . . . . . 31 VAL C . 26004 1 341 . 1 1 31 31 VAL CA C 13 61.882 0.052 . 1 . . . . . 31 VAL CA . 26004 1 342 . 1 1 31 31 VAL CB C 13 34.179 0.049 . 1 . . . . . 31 VAL CB . 26004 1 343 . 1 1 31 31 VAL CG1 C 13 20.502 0.046 . 2 . . . . . 31 VAL CG1 . 26004 1 344 . 1 1 31 31 VAL CG2 C 13 20.777 0.018 . 2 . . . . . 31 VAL CG2 . 26004 1 345 . 1 1 31 31 VAL N N 15 133.102 0.016 . 1 . . . . . 31 VAL N . 26004 1 346 . 1 1 32 32 SER H H 1 9.235 0.002 . 1 . . . . . 32 SER H . 26004 1 347 . 1 1 32 32 SER HA H 1 3.814 0.006 . 1 . . . . . 32 SER HA . 26004 1 348 . 1 1 32 32 SER HB2 H 1 3.716 0.005 . 2 . . . . . 32 SER HB2 . 26004 1 349 . 1 1 32 32 SER HB3 H 1 4.075 0.004 . 2 . . . . . 32 SER HB3 . 26004 1 350 . 1 1 32 32 SER C C 13 174.715 0.000 . 1 . . . . . 32 SER C . 26004 1 351 . 1 1 32 32 SER CA C 13 58.851 0.069 . 1 . . . . . 32 SER CA . 26004 1 352 . 1 1 32 32 SER CB C 13 61.911 0.044 . 1 . . . . . 32 SER CB . 26004 1 353 . 1 1 32 32 SER N N 15 124.769 0.041 . 1 . . . . . 32 SER N . 26004 1 354 . 1 1 33 33 ASN H H 1 8.543 0.003 . 1 . . . . . 33 ASN H . 26004 1 355 . 1 1 33 33 ASN HA H 1 4.117 0.005 . 1 . . . . . 33 ASN HA . 26004 1 356 . 1 1 33 33 ASN HB2 H 1 2.818 0.005 . 2 . . . . . 33 ASN HB2 . 26004 1 357 . 1 1 33 33 ASN HB3 H 1 3.120 0.004 . 2 . . . . . 33 ASN HB3 . 26004 1 358 . 1 1 33 33 ASN HD21 H 1 6.748 0.006 . 1 . . . . . 33 ASN HD21 . 26004 1 359 . 1 1 33 33 ASN HD22 H 1 7.775 0.004 . 1 . . . . . 33 ASN HD22 . 26004 1 360 . 1 1 33 33 ASN C C 13 174.952 0.031 . 1 . . . . . 33 ASN C . 26004 1 361 . 1 1 33 33 ASN CA C 13 56.793 0.068 . 1 . . . . . 33 ASN CA . 26004 1 362 . 1 1 33 33 ASN CB C 13 37.819 0.038 . 1 . . . . . 33 ASN CB . 26004 1 363 . 1 1 33 33 ASN CG C 13 180.233 0.004 . 1 . . . . . 33 ASN CG . 26004 1 364 . 1 1 33 33 ASN N N 15 106.953 0.056 . 1 . . . . . 33 ASN N . 26004 1 365 . 1 1 33 33 ASN ND2 N 15 110.063 0.043 . 1 . . . . . 33 ASN ND2 . 26004 1 366 . 1 1 34 34 SER H H 1 7.723 0.004 . 1 . . . . . 34 SER H . 26004 1 367 . 1 1 34 34 SER HA H 1 5.083 0.006 . 1 . . . . . 34 SER HA . 26004 1 368 . 1 1 34 34 SER HB2 H 1 3.393 0.006 . 2 . . . . . 34 SER HB2 . 26004 1 369 . 1 1 34 34 SER HB3 H 1 3.543 0.006 . 2 . . . . . 34 SER HB3 . 26004 1 370 . 1 1 34 34 SER C C 13 174.296 0.000 . 1 . . . . . 34 SER C . 26004 1 371 . 1 1 34 34 SER CA C 13 58.080 0.041 . 1 . . . . . 34 SER CA . 26004 1 372 . 1 1 34 34 SER CB C 13 66.260 0.037 . 1 . . . . . 34 SER CB . 26004 1 373 . 1 1 34 34 SER N N 15 113.904 0.020 . 1 . . . . . 34 SER N . 26004 1 374 . 1 1 35 35 CYS H H 1 7.683 0.004 . 1 . . . . . 35 CYS H . 26004 1 375 . 1 1 35 35 CYS HA H 1 4.999 0.007 . 1 . . . . . 35 CYS HA . 26004 1 376 . 1 1 35 35 CYS HB2 H 1 2.575 0.005 . 2 . . . . . 35 CYS HB2 . 26004 1 377 . 1 1 35 35 CYS HB3 H 1 2.780 0.004 . 2 . . . . . 35 CYS HB3 . 26004 1 378 . 1 1 35 35 CYS C C 13 175.094 0.029 . 1 . . . . . 35 CYS C . 26004 1 379 . 1 1 35 35 CYS CA C 13 55.121 0.034 . 1 . . . . . 35 CYS CA . 26004 1 380 . 1 1 35 35 CYS CB C 13 39.430 0.072 . 1 . . . . . 35 CYS CB . 26004 1 381 . 1 1 35 35 CYS N N 15 121.547 0.034 . 1 . . . . . 35 CYS N . 26004 1 382 . 1 1 36 36 ARG H H 1 9.753 0.006 . 1 . . . . . 36 ARG H . 26004 1 383 . 1 1 36 36 ARG HA H 1 4.408 0.003 . 1 . . . . . 36 ARG HA . 26004 1 384 . 1 1 36 36 ARG HB2 H 1 1.713 0.006 . 2 . . . . . 36 ARG HB2 . 26004 1 385 . 1 1 36 36 ARG HB3 H 1 1.888 0.005 . 2 . . . . . 36 ARG HB3 . 26004 1 386 . 1 1 36 36 ARG HG2 H 1 1.588 0.003 . 2 . . . . . 36 ARG HG2 . 26004 1 387 . 1 1 36 36 ARG HG3 H 1 1.633 0.002 . 2 . . . . . 36 ARG HG3 . 26004 1 388 . 1 1 36 36 ARG HD2 H 1 3.025 0.004 . 2 . . . . . 36 ARG HD2 . 26004 1 389 . 1 1 36 36 ARG HD3 H 1 3.141 0.007 . 2 . . . . . 36 ARG HD3 . 26004 1 390 . 1 1 36 36 ARG HE H 1 6.802 0.004 . 1 . . . . . 36 ARG HE . 26004 1 391 . 1 1 36 36 ARG C C 13 179.552 0.000 . 1 . . . . . 36 ARG C . 26004 1 392 . 1 1 36 36 ARG CA C 13 57.389 0.025 . 1 . . . . . 36 ARG CA . 26004 1 393 . 1 1 36 36 ARG CB C 13 33.780 0.036 . 1 . . . . . 36 ARG CB . 26004 1 394 . 1 1 36 36 ARG CG C 13 26.317 0.011 . 1 . . . . . 36 ARG CG . 26004 1 395 . 1 1 36 36 ARG CD C 13 43.862 0.040 . 1 . . . . . 36 ARG CD . 26004 1 396 . 1 1 36 36 ARG CZ C 13 159.317 0.000 . 1 . . . . . 36 ARG CZ . 26004 1 397 . 1 1 36 36 ARG N N 15 131.626 0.039 . 1 . . . . . 36 ARG N . 26004 1 398 . 1 1 36 36 ARG NE N 15 85.255 0.000 . 1 . . . . . 36 ARG NE . 26004 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_assigned_chem_shift_list_1_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1_2 _Assigned_chem_shift_list.Entry_ID 26004 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Standard _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 . _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 9 '2D 1H-15N HSQC/HMQC' 2 $15N isotropic 26004 2 10 '2D 1H-15N HSQC/HMQC' 2 $15N isotropic 26004 2 11 '2D 1H-1H TOCSY' 2 $15N isotropic 26004 2 12 '2D 1H-1H NOESY' 2 $15N isotropic 26004 2 13 '3D 1H-15N NOESY' 2 $15N isotropic 26004 2 14 '3D 1H-15N TOCSY' 2 $15N isotropic 26004 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $CcpNmr_Analysis . . 26004 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.Ambiguity_set_ID _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 1 1 ASP HA H 1 4.197 0.003 . 1 . . . . . 1 ASP HA . 26004 2 2 . 1 1 1 1 ASP HB2 H 1 2.644 0.001 . 2 . . . . . 1 ASP HB2 . 26004 2 3 . 1 1 1 1 ASP HB3 H 1 2.780 0.002 . 2 . . . . . 1 ASP HB3 . 26004 2 4 . 1 1 2 2 GLU H H 1 8.726 0.003 . 1 . . . . . 2 GLU H . 26004 2 5 . 1 1 2 2 GLU HA H 1 4.358 0.005 . 1 . . . . . 2 GLU HA . 26004 2 6 . 1 1 2 2 GLU HB2 H 1 2.009 0.002 . 2 . . . . . 2 GLU HB2 . 26004 2 7 . 1 1 2 2 GLU HB3 H 1 1.864 0.004 . 2 . . . . . 2 GLU HB3 . 26004 2 8 . 1 1 2 2 GLU HG2 H 1 2.222 0.006 . 1 . . . . . 2 GLU HG2 . 26004 2 9 . 1 1 2 2 GLU HG3 H 1 2.222 0.006 . 1 . . . . . 2 GLU HG3 . 26004 2 10 . 1 1 2 2 GLU N N 15 120.957 0.018 . 1 . . . . . 2 GLU N . 26004 2 11 . 1 1 3 3 THR H H 1 8.254 0.003 . 1 . . . . . 3 THR H . 26004 2 12 . 1 1 3 3 THR HA H 1 4.312 0.000 . 1 . . . . . 3 THR HA . 26004 2 13 . 1 1 3 3 THR HB H 1 3.997 0.001 . 1 . . . . . 3 THR HB . 26004 2 14 . 1 1 3 3 THR HG21 H 1 1.121 0.004 . 1 . . . . . 3 THR HG21 . 26004 2 15 . 1 1 3 3 THR HG22 H 1 1.121 0.004 . 1 . . . . . 3 THR HG22 . 26004 2 16 . 1 1 3 3 THR HG23 H 1 1.121 0.004 . 1 . . . . . 3 THR HG23 . 26004 2 17 . 1 1 3 3 THR N N 15 118.282 0.011 . 1 . . . . . 3 THR N . 26004 2 18 . 1 1 4 4 PRO HA H 1 4.283 0.002 . 1 . . . . . 4 PRO HA . 26004 2 19 . 1 1 4 4 PRO HB2 H 1 1.838 0.005 . 2 . . . . . 4 PRO HB2 . 26004 2 20 . 1 1 4 4 PRO HB3 H 1 2.084 0.005 . 2 . . . . . 4 PRO HB3 . 26004 2 21 . 1 1 4 4 PRO HG2 H 1 1.691 0.008 . 2 . . . . . 4 PRO HG2 . 26004 2 22 . 1 1 4 4 PRO HG3 H 1 1.766 0.003 . 2 . . . . . 4 PRO HG3 . 26004 2 23 . 1 1 4 4 PRO HD2 H 1 3.250 0.002 . 2 . . . . . 4 PRO HD2 . 26004 2 24 . 1 1 4 4 PRO HD3 H 1 3.273 0.003 . 2 . . . . . 4 PRO HD3 . 26004 2 25 . 1 1 5 5 ASP H H 1 8.317 0.002 . 1 . . . . . 5 ASP H . 26004 2 26 . 1 1 5 5 ASP HA H 1 4.423 0.002 . 1 . . . . . 5 ASP HA . 26004 2 27 . 1 1 5 5 ASP HB2 H 1 2.543 0.002 . 2 . . . . . 5 ASP HB2 . 26004 2 28 . 1 1 5 5 ASP HB3 H 1 2.640 0.001 . 2 . . . . . 5 ASP HB3 . 26004 2 29 . 1 1 5 5 ASP N N 15 120.282 0.004 . 1 . . . . . 5 ASP N . 26004 2 30 . 1 1 6 6 GLU H H 1 7.970 0.004 . 1 . . . . . 6 GLU H . 26004 2 31 . 1 1 6 6 GLU HA H 1 4.358 0.002 . 1 . . . . . 6 GLU HA . 26004 2 32 . 1 1 6 6 GLU HB2 H 1 1.838 0.005 . 2 . . . . . 6 GLU HB2 . 26004 2 33 . 1 1 6 6 GLU HB3 H 1 2.006 0.003 . 2 . . . . . 6 GLU HB3 . 26004 2 34 . 1 1 6 6 GLU HG3 H 1 2.236 0.001 . 1 . . . . . 6 GLU HG3 . 26004 2 35 . 1 1 6 6 GLU N N 15 119.636 0.013 . 1 . . . . . 6 GLU N . 26004 2 36 . 1 1 7 7 CYS H H 1 8.013 0.003 . 1 . . . . . 7 CYS H . 26004 2 37 . 1 1 7 7 CYS HA H 1 4.674 0.003 . 1 . . . . . 7 CYS HA . 26004 2 38 . 1 1 7 7 CYS HB2 H 1 2.923 0.002 . 1 . . . . . 7 CYS HB2 . 26004 2 39 . 1 1 7 7 CYS HB3 H 1 2.923 0.002 . 1 . . . . . 7 CYS HB3 . 26004 2 40 . 1 1 7 7 CYS N N 15 118.046 0.045 . 1 . . . . . 7 CYS N . 26004 2 41 . 1 1 8 8 VAL H H 1 8.802 0.005 . 1 . . . . . 8 VAL H . 26004 2 42 . 1 1 8 8 VAL HA H 1 4.055 0.009 . 1 . . . . . 8 VAL HA . 26004 2 43 . 1 1 8 8 VAL HB H 1 1.834 0.003 . 1 . . . . . 8 VAL HB . 26004 2 44 . 1 1 8 8 VAL HG11 H 1 0.984 0.007 . 2 . . . . . 8 VAL HG11 . 26004 2 45 . 1 1 8 8 VAL HG12 H 1 0.984 0.007 . 2 . . . . . 8 VAL HG12 . 26004 2 46 . 1 1 8 8 VAL HG13 H 1 0.984 0.007 . 2 . . . . . 8 VAL HG13 . 26004 2 47 . 1 1 8 8 VAL HG21 H 1 1.003 0.013 . 2 . . . . . 8 VAL HG21 . 26004 2 48 . 1 1 8 8 VAL HG22 H 1 1.003 0.013 . 2 . . . . . 8 VAL HG22 . 26004 2 49 . 1 1 8 8 VAL HG23 H 1 1.003 0.013 . 2 . . . . . 8 VAL HG23 . 26004 2 50 . 1 1 8 8 VAL N N 15 122.573 0.037 . 1 . . . . . 8 VAL N . 26004 2 51 . 1 1 9 9 THR H H 1 8.106 0.008 . 1 . . . . . 9 THR H . 26004 2 52 . 1 1 9 9 THR HA H 1 4.041 0.003 . 1 . . . . . 9 THR HA . 26004 2 53 . 1 1 9 9 THR HB H 1 4.410 0.007 . 1 . . . . . 9 THR HB . 26004 2 54 . 1 1 9 9 THR HG21 H 1 1.188 0.012 . 1 . . . . . 9 THR HG21 . 26004 2 55 . 1 1 9 9 THR HG22 H 1 1.188 0.012 . 1 . . . . . 9 THR HG22 . 26004 2 56 . 1 1 9 9 THR HG23 H 1 1.188 0.012 . 1 . . . . . 9 THR HG23 . 26004 2 57 . 1 1 9 9 THR N N 15 116.738 0.015 . 1 . . . . . 9 THR N . 26004 2 58 . 1 1 10 10 ARG H H 1 8.014 0.002 . 1 . . . . . 10 ARG H . 26004 2 59 . 1 1 10 10 ARG HA H 1 3.598 0.005 . 1 . . . . . 10 ARG HA . 26004 2 60 . 1 1 10 10 ARG HB2 H 1 1.646 0.010 . 2 . . . . . 10 ARG HB2 . 26004 2 61 . 1 1 10 10 ARG HB3 H 1 1.721 0.006 . 2 . . . . . 10 ARG HB3 . 26004 2 62 . 1 1 10 10 ARG HG2 H 1 1.482 0.002 . 2 . . . . . 10 ARG HG2 . 26004 2 63 . 1 1 10 10 ARG HG3 H 1 1.556 0.005 . 2 . . . . . 10 ARG HG3 . 26004 2 64 . 1 1 10 10 ARG HD2 H 1 3.125 0.005 . 2 . . . . . 10 ARG HD2 . 26004 2 65 . 1 1 10 10 ARG HD3 H 1 3.214 0.003 . 2 . . . . . 10 ARG HD3 . 26004 2 66 . 1 1 10 10 ARG HE H 1 7.269 0.005 . 1 . . . . . 10 ARG HE . 26004 2 67 . 1 1 10 10 ARG N N 15 118.180 0.011 . 1 . . . . . 10 ARG N . 26004 2 68 . 1 1 10 10 ARG NE N 15 83.704 0.011 . 1 . . . . . 10 ARG NE . 26004 2 69 . 1 1 11 11 GLY H H 1 9.747 0.004 . 1 . . . . . 11 GLY H . 26004 2 70 . 1 1 11 11 GLY HA2 H 1 3.611 0.004 . 2 . . . . . 11 GLY HA2 . 26004 2 71 . 1 1 11 11 GLY HA3 H 1 4.203 0.006 . 2 . . . . . 11 GLY HA3 . 26004 2 72 . 1 1 11 11 GLY N N 15 114.225 0.003 . 1 . . . . . 11 GLY N . 26004 2 73 . 1 1 12 12 ASN H H 1 7.636 0.004 . 1 . . . . . 12 ASN H . 26004 2 74 . 1 1 12 12 ASN HA H 1 4.944 0.003 . 1 . . . . . 12 ASN HA . 26004 2 75 . 1 1 12 12 ASN HB2 H 1 2.751 0.007 . 2 . . . . . 12 ASN HB2 . 26004 2 76 . 1 1 12 12 ASN HB3 H 1 2.815 0.005 . 2 . . . . . 12 ASN HB3 . 26004 2 77 . 1 1 12 12 ASN HD21 H 1 6.935 0.002 . 1 . . . . . 12 ASN HD21 . 26004 2 78 . 1 1 12 12 ASN HD22 H 1 6.826 0.003 . 1 . . . . . 12 ASN HD22 . 26004 2 79 . 1 1 12 12 ASN N N 15 118.972 0.005 . 1 . . . . . 12 ASN N . 26004 2 80 . 1 1 12 12 ASN ND2 N 15 115.076 0.004 . 1 . . . . . 12 ASN ND2 . 26004 2 81 . 1 1 13 13 PHE H H 1 8.213 0.003 . 1 . . . . . 13 PHE H . 26004 2 82 . 1 1 13 13 PHE HA H 1 4.656 0.004 . 1 . . . . . 13 PHE HA . 26004 2 83 . 1 1 13 13 PHE HB2 H 1 2.776 0.003 . 2 . . . . . 13 PHE HB2 . 26004 2 84 . 1 1 13 13 PHE HB3 H 1 3.146 0.006 . 2 . . . . . 13 PHE HB3 . 26004 2 85 . 1 1 13 13 PHE HD1 H 1 7.176 0.001 . 1 . . . . . 13 PHE HD1 . 26004 2 86 . 1 1 13 13 PHE HD2 H 1 7.176 0.001 . 1 . . . . . 13 PHE HD2 . 26004 2 87 . 1 1 13 13 PHE HE1 H 1 7.176 0.001 . 1 . . . . . 13 PHE HE1 . 26004 2 88 . 1 1 13 13 PHE HE2 H 1 7.176 0.001 . 1 . . . . . 13 PHE HE2 . 26004 2 89 . 1 1 13 13 PHE HZ H 1 7.176 0.001 . 1 . . . . . 13 PHE HZ . 26004 2 90 . 1 1 13 13 PHE N N 15 118.089 0.001 . 1 . . . . . 13 PHE N . 26004 2 91 . 1 1 14 14 CYS H H 1 6.958 0.004 . 1 . . . . . 14 CYS H . 26004 2 92 . 1 1 14 14 CYS HA H 1 4.453 0.004 . 1 . . . . . 14 CYS HA . 26004 2 93 . 1 1 14 14 CYS HB2 H 1 2.745 0.013 . 2 . . . . . 14 CYS HB2 . 26004 2 94 . 1 1 14 14 CYS HB3 H 1 2.912 0.000 . 2 . . . . . 14 CYS HB3 . 26004 2 95 . 1 1 14 14 CYS N N 15 121.542 0.017 . 1 . . . . . 14 CYS N . 26004 2 96 . 1 1 15 15 ALA HA H 1 3.902 0.002 . 1 . . . . . 15 ALA HA . 26004 2 97 . 1 1 15 15 ALA HB1 H 1 0.986 0.013 . 1 . . . . . 15 ALA HB1 . 26004 2 98 . 1 1 15 15 ALA HB2 H 1 0.986 0.013 . 1 . . . . . 15 ALA HB2 . 26004 2 99 . 1 1 15 15 ALA HB3 H 1 0.986 0.013 . 1 . . . . . 15 ALA HB3 . 26004 2 100 . 1 1 16 16 THR H H 1 8.123 0.003 . 1 . . . . . 16 THR H . 26004 2 101 . 1 1 16 16 THR HA H 1 4.148 0.008 . 1 . . . . . 16 THR HA . 26004 2 102 . 1 1 16 16 THR HB H 1 4.118 0.006 . 1 . . . . . 16 THR HB . 26004 2 103 . 1 1 16 16 THR HG21 H 1 1.213 0.004 . 1 . . . . . 16 THR HG21 . 26004 2 104 . 1 1 16 16 THR HG22 H 1 1.213 0.004 . 1 . . . . . 16 THR HG22 . 26004 2 105 . 1 1 16 16 THR HG23 H 1 1.213 0.004 . 1 . . . . . 16 THR HG23 . 26004 2 106 . 1 1 16 16 THR N N 15 115.132 0.005 . 1 . . . . . 16 THR N . 26004 2 107 . 1 1 17 17 PRO HA H 1 4.143 0.001 . 1 . . . . . 17 PRO HA . 26004 2 108 . 1 1 17 17 PRO HB2 H 1 1.754 0.003 . 2 . . . . . 17 PRO HB2 . 26004 2 109 . 1 1 17 17 PRO HB3 H 1 1.892 0.002 . 2 . . . . . 17 PRO HB3 . 26004 2 110 . 1 1 17 17 PRO HG2 H 1 1.873 0.001 . 2 . . . . . 17 PRO HG2 . 26004 2 111 . 1 1 17 17 PRO HG3 H 1 1.922 0.001 . 2 . . . . . 17 PRO HG3 . 26004 2 112 . 1 1 17 17 PRO HD2 H 1 3.693 0.004 . 2 . . . . . 17 PRO HD2 . 26004 2 113 . 1 1 17 17 PRO HD3 H 1 3.630 0.002 . 2 . . . . . 17 PRO HD3 . 26004 2 114 . 1 1 18 18 GLU H H 1 8.841 0.003 . 1 . . . . . 18 GLU H . 26004 2 115 . 1 1 18 18 GLU HA H 1 4.096 0.004 . 1 . . . . . 18 GLU HA . 26004 2 116 . 1 1 18 18 GLU HB2 H 1 1.934 0.003 . 2 . . . . . 18 GLU HB2 . 26004 2 117 . 1 1 18 18 GLU HB3 H 1 1.977 0.007 . 2 . . . . . 18 GLU HB3 . 26004 2 118 . 1 1 18 18 GLU HG2 H 1 2.248 0.009 . 1 . . . . . 18 GLU HG2 . 26004 2 119 . 1 1 18 18 GLU HG3 H 1 2.248 0.009 . 1 . . . . . 18 GLU HG3 . 26004 2 120 . 1 1 18 18 GLU N N 15 119.798 0.008 . 1 . . . . . 18 GLU N . 26004 2 121 . 1 1 19 19 VAL H H 1 7.492 0.005 . 1 . . . . . 19 VAL H . 26004 2 122 . 1 1 19 19 VAL HA H 1 4.002 0.002 . 1 . . . . . 19 VAL HA . 26004 2 123 . 1 1 19 19 VAL HB H 1 1.861 0.003 . 1 . . . . . 19 VAL HB . 26004 2 124 . 1 1 19 19 VAL HG11 H 1 0.620 0.001 . 2 . . . . . 19 VAL HG11 . 26004 2 125 . 1 1 19 19 VAL HG12 H 1 0.620 0.001 . 2 . . . . . 19 VAL HG12 . 26004 2 126 . 1 1 19 19 VAL HG13 H 1 0.620 0.001 . 2 . . . . . 19 VAL HG13 . 26004 2 127 . 1 1 19 19 VAL HG21 H 1 0.794 0.003 . 2 . . . . . 19 VAL HG21 . 26004 2 128 . 1 1 19 19 VAL HG22 H 1 0.794 0.003 . 2 . . . . . 19 VAL HG22 . 26004 2 129 . 1 1 19 19 VAL HG23 H 1 0.794 0.003 . 2 . . . . . 19 VAL HG23 . 26004 2 130 . 1 1 19 19 VAL N N 15 116.510 0.013 . 1 . . . . . 19 VAL N . 26004 2 131 . 1 1 20 20 HIS H H 1 8.067 0.002 . 1 . . . . . 20 HIS H . 26004 2 132 . 1 1 20 20 HIS HA H 1 4.587 0.000 . 1 . . . . . 20 HIS HA . 26004 2 133 . 1 1 20 20 HIS HB2 H 1 3.312 0.001 . 2 . . . . . 20 HIS HB2 . 26004 2 134 . 1 1 20 20 HIS HB3 H 1 2.950 0.002 . 2 . . . . . 20 HIS HB3 . 26004 2 135 . 1 1 20 20 HIS HD2 H 1 7.230 0.001 . 1 . . . . . 20 HIS HD2 . 26004 2 136 . 1 1 20 20 HIS HE1 H 1 8.438 0.002 . 1 . . . . . 20 HIS HE1 . 26004 2 137 . 1 1 20 20 HIS N N 15 116.939 0.013 . 1 . . . . . 20 HIS N . 26004 2 138 . 1 1 21 21 GLY H H 1 8.010 0.003 . 1 . . . . . 21 GLY H . 26004 2 139 . 1 1 21 21 GLY HA2 H 1 3.774 0.003 . 2 . . . . . 21 GLY HA2 . 26004 2 140 . 1 1 21 21 GLY HA3 H 1 3.999 0.005 . 2 . . . . . 21 GLY HA3 . 26004 2 141 . 1 1 21 21 GLY N N 15 109.239 0.007 . 1 . . . . . 21 GLY N . 26004 2 142 . 1 1 22 22 ASP H H 1 8.258 0.003 . 1 . . . . . 22 ASP H . 26004 2 143 . 1 1 22 22 ASP HA H 1 4.559 0.002 . 1 . . . . . 22 ASP HA . 26004 2 144 . 1 1 22 22 ASP HB2 H 1 2.432 0.004 . 2 . . . . . 22 ASP HB2 . 26004 2 145 . 1 1 22 22 ASP HB3 H 1 2.778 0.003 . 2 . . . . . 22 ASP HB3 . 26004 2 146 . 1 1 22 22 ASP N N 15 119.684 0.026 . 1 . . . . . 22 ASP N . 26004 2 147 . 1 1 23 23 TRP H H 1 8.329 0.004 . 1 . . . . . 23 TRP H . 26004 2 148 . 1 1 23 23 TRP HA H 1 4.718 0.004 . 1 . . . . . 23 TRP HA . 26004 2 149 . 1 1 23 23 TRP HB2 H 1 2.977 0.002 . 2 . . . . . 23 TRP HB2 . 26004 2 150 . 1 1 23 23 TRP HB3 H 1 3.440 0.001 . 2 . . . . . 23 TRP HB3 . 26004 2 151 . 1 1 23 23 TRP HD1 H 1 7.081 0.001 . 1 . . . . . 23 TRP HD1 . 26004 2 152 . 1 1 23 23 TRP HE1 H 1 9.872 0.002 . 1 . . . . . 23 TRP HE1 . 26004 2 153 . 1 1 23 23 TRP HE3 H 1 7.586 0.002 . 1 . . . . . 23 TRP HE3 . 26004 2 154 . 1 1 23 23 TRP HZ2 H 1 7.371 0.005 . 1 . . . . . 23 TRP HZ2 . 26004 2 155 . 1 1 23 23 TRP HZ3 H 1 7.082 0.001 . 1 . . . . . 23 TRP HZ3 . 26004 2 156 . 1 1 23 23 TRP HH2 H 1 7.134 0.002 . 1 . . . . . 23 TRP HH2 . 26004 2 157 . 1 1 23 23 TRP N N 15 123.781 0.012 . 1 . . . . . 23 TRP N . 26004 2 158 . 1 1 23 23 TRP NE1 N 15 128.781 0.000 . 1 . . . . . 23 TRP NE1 . 26004 2 159 . 1 1 24 24 CYS H H 1 8.843 0.005 . 1 . . . . . 24 CYS H . 26004 2 160 . 1 1 24 24 CYS HA H 1 4.928 0.005 . 1 . . . . . 24 CYS HA . 26004 2 161 . 1 1 24 24 CYS HB2 H 1 2.589 0.003 . 2 . . . . . 24 CYS HB2 . 26004 2 162 . 1 1 24 24 CYS HB3 H 1 2.792 0.007 . 2 . . . . . 24 CYS HB3 . 26004 2 163 . 1 1 24 24 CYS N N 15 119.855 0.025 . 1 . . . . . 24 CYS N . 26004 2 164 . 1 1 25 25 CYS H H 1 9.297 0.003 . 1 . . . . . 25 CYS H . 26004 2 165 . 1 1 25 25 CYS HA H 1 4.426 0.004 . 1 . . . . . 25 CYS HA . 26004 2 166 . 1 1 25 25 CYS HB2 H 1 3.172 0.010 . 2 . . . . . 25 CYS HB2 . 26004 2 167 . 1 1 25 25 CYS HB3 H 1 2.489 0.002 . 2 . . . . . 25 CYS HB3 . 26004 2 168 . 1 1 25 25 CYS N N 15 120.836 0.006 . 1 . . . . . 25 CYS N . 26004 2 169 . 1 1 26 26 GLY H H 1 8.656 0.004 . 1 . . . . . 26 GLY H . 26004 2 170 . 1 1 26 26 GLY HA2 H 1 3.736 0.002 . 1 . . . . . 26 GLY HA2 . 26004 2 171 . 1 1 26 26 GLY HA3 H 1 3.736 0.002 . 1 . . . . . 26 GLY HA3 . 26004 2 172 . 1 1 26 26 GLY N N 15 108.144 0.005 . 1 . . . . . 26 GLY N . 26004 2 173 . 1 1 27 27 SER H H 1 8.645 0.004 . 1 . . . . . 27 SER H . 26004 2 174 . 1 1 27 27 SER HA H 1 4.384 0.001 . 1 . . . . . 27 SER HA . 26004 2 175 . 1 1 27 27 SER HB2 H 1 3.838 0.009 . 2 . . . . . 27 SER HB2 . 26004 2 176 . 1 1 27 27 SER HB3 H 1 3.978 0.005 . 2 . . . . . 27 SER HB3 . 26004 2 177 . 1 1 27 27 SER N N 15 119.826 0.021 . 1 . . . . . 27 SER N . 26004 2 178 . 1 1 28 28 LEU H H 1 7.844 0.005 . 1 . . . . . 28 LEU H . 26004 2 179 . 1 1 28 28 LEU HA H 1 4.298 0.002 . 1 . . . . . 28 LEU HA . 26004 2 180 . 1 1 28 28 LEU HB2 H 1 1.108 0.004 . 2 . . . . . 28 LEU HB2 . 26004 2 181 . 1 1 28 28 LEU HB3 H 1 2.061 0.002 . 2 . . . . . 28 LEU HB3 . 26004 2 182 . 1 1 28 28 LEU HG H 1 1.671 0.007 . 1 . . . . . 28 LEU HG . 26004 2 183 . 1 1 28 28 LEU HD11 H 1 0.670 0.005 . 2 . . . . . 28 LEU HD11 . 26004 2 184 . 1 1 28 28 LEU HD12 H 1 0.670 0.005 . 2 . . . . . 28 LEU HD12 . 26004 2 185 . 1 1 28 28 LEU HD13 H 1 0.670 0.005 . 2 . . . . . 28 LEU HD13 . 26004 2 186 . 1 1 28 28 LEU HD21 H 1 0.808 0.002 . 2 . . . . . 28 LEU HD21 . 26004 2 187 . 1 1 28 28 LEU HD22 H 1 0.808 0.002 . 2 . . . . . 28 LEU HD22 . 26004 2 188 . 1 1 28 28 LEU HD23 H 1 0.808 0.002 . 2 . . . . . 28 LEU HD23 . 26004 2 189 . 1 1 28 28 LEU N N 15 122.997 0.064 . 1 . . . . . 28 LEU N . 26004 2 190 . 1 1 29 29 LYS H H 1 9.192 0.009 . 1 . . . . . 29 LYS H . 26004 2 191 . 1 1 29 29 LYS HA H 1 4.620 0.004 . 1 . . . . . 29 LYS HA . 26004 2 192 . 1 1 29 29 LYS HB2 H 1 1.561 0.002 . 1 . . . . . 29 LYS HB2 . 26004 2 193 . 1 1 29 29 LYS HB3 H 1 1.561 0.002 . 1 . . . . . 29 LYS HB3 . 26004 2 194 . 1 1 29 29 LYS HG2 H 1 1.279 0.001 . 2 . . . . . 29 LYS HG2 . 26004 2 195 . 1 1 29 29 LYS HG3 H 1 1.345 0.004 . 2 . . . . . 29 LYS HG3 . 26004 2 196 . 1 1 29 29 LYS HD2 H 1 1.568 0.001 . 2 . . . . . 29 LYS HD2 . 26004 2 197 . 1 1 29 29 LYS HD3 H 1 1.575 0.000 . 2 . . . . . 29 LYS HD3 . 26004 2 198 . 1 1 29 29 LYS HE2 H 1 2.888 0.002 . 1 . . . . . 29 LYS HE2 . 26004 2 199 . 1 1 29 29 LYS HE3 H 1 2.888 0.002 . 1 . . . . . 29 LYS HE3 . 26004 2 200 . 1 1 29 29 LYS HZ1 H 1 7.400 0.000 . 1 . . . . . 29 LYS HZ1 . 26004 2 201 . 1 1 29 29 LYS HZ2 H 1 7.400 0.000 . 1 . . . . . 29 LYS HZ2 . 26004 2 202 . 1 1 29 29 LYS HZ3 H 1 7.400 0.000 . 1 . . . . . 29 LYS HZ3 . 26004 2 203 . 1 1 29 29 LYS N N 15 119.085 0.018 . 1 . . . . . 29 LYS N . 26004 2 204 . 1 1 29 29 LYS NZ N 15 32.472 0.000 . 1 . . . . . 29 LYS NZ . 26004 2 205 . 1 1 30 30 CYS H H 1 8.817 0.003 . 1 . . . . . 30 CYS H . 26004 2 206 . 1 1 30 30 CYS HA H 1 4.579 0.015 . 1 . . . . . 30 CYS HA . 26004 2 207 . 1 1 30 30 CYS HB2 H 1 2.837 0.002 . 2 . . . . . 30 CYS HB2 . 26004 2 208 . 1 1 30 30 CYS HB3 H 1 2.759 0.001 . 2 . . . . . 30 CYS HB3 . 26004 2 209 . 1 1 30 30 CYS N N 15 122.358 0.002 . 1 . . . . . 30 CYS N . 26004 2 210 . 1 1 31 31 VAL H H 1 8.718 0.003 . 1 . . . . . 31 VAL H . 26004 2 211 . 1 1 31 31 VAL HA H 1 4.137 0.003 . 1 . . . . . 31 VAL HA . 26004 2 212 . 1 1 31 31 VAL HB H 1 1.761 0.003 . 1 . . . . . 31 VAL HB . 26004 2 213 . 1 1 31 31 VAL HG11 H 1 0.802 0.003 . 2 . . . . . 31 VAL HG11 . 26004 2 214 . 1 1 31 31 VAL HG12 H 1 0.802 0.003 . 2 . . . . . 31 VAL HG12 . 26004 2 215 . 1 1 31 31 VAL HG13 H 1 0.802 0.003 . 2 . . . . . 31 VAL HG13 . 26004 2 216 . 1 1 31 31 VAL HG21 H 1 0.844 0.000 . 2 . . . . . 31 VAL HG21 . 26004 2 217 . 1 1 31 31 VAL HG22 H 1 0.844 0.000 . 2 . . . . . 31 VAL HG22 . 26004 2 218 . 1 1 31 31 VAL HG23 H 1 0.844 0.000 . 2 . . . . . 31 VAL HG23 . 26004 2 219 . 1 1 31 31 VAL N N 15 133.261 0.001 . 1 . . . . . 31 VAL N . 26004 2 220 . 1 1 32 32 SER H H 1 9.226 0.003 . 1 . . . . . 32 SER H . 26004 2 221 . 1 1 32 32 SER HA H 1 4.071 0.002 . 1 . . . . . 32 SER HA . 26004 2 222 . 1 1 32 32 SER HB2 H 1 3.707 0.000 . 2 . . . . . 32 SER HB2 . 26004 2 223 . 1 1 32 32 SER HB3 H 1 3.800 0.018 . 2 . . . . . 32 SER HB3 . 26004 2 224 . 1 1 32 32 SER N N 15 124.893 0.046 . 1 . . . . . 32 SER N . 26004 2 225 . 1 1 33 33 ASN H H 1 8.567 0.006 . 1 . . . . . 33 ASN H . 26004 2 226 . 1 1 33 33 ASN HA H 1 4.110 0.003 . 1 . . . . . 33 ASN HA . 26004 2 227 . 1 1 33 33 ASN HB2 H 1 2.813 0.002 . 2 . . . . . 33 ASN HB2 . 26004 2 228 . 1 1 33 33 ASN HB3 H 1 3.117 0.003 . 2 . . . . . 33 ASN HB3 . 26004 2 229 . 1 1 33 33 ASN HD21 H 1 6.725 0.004 . 1 . . . . . 33 ASN HD21 . 26004 2 230 . 1 1 33 33 ASN HD22 H 1 7.774 0.002 . 1 . . . . . 33 ASN HD22 . 26004 2 231 . 1 1 33 33 ASN N N 15 106.971 0.019 . 1 . . . . . 33 ASN N . 26004 2 232 . 1 1 33 33 ASN ND2 N 15 109.998 0.001 . 1 . . . . . 33 ASN ND2 . 26004 2 233 . 1 1 34 34 SER H H 1 7.732 0.003 . 1 . . . . . 34 SER H . 26004 2 234 . 1 1 34 34 SER HA H 1 5.075 0.004 . 1 . . . . . 34 SER HA . 26004 2 235 . 1 1 34 34 SER HB2 H 1 3.388 0.003 . 2 . . . . . 34 SER HB2 . 26004 2 236 . 1 1 34 34 SER HB3 H 1 3.538 0.006 . 2 . . . . . 34 SER HB3 . 26004 2 237 . 1 1 34 34 SER N N 15 113.976 0.006 . 1 . . . . . 34 SER N . 26004 2 238 . 1 1 35 35 CYS H H 1 7.673 0.003 . 1 . . . . . 35 CYS H . 26004 2 239 . 1 1 35 35 CYS HA H 1 4.994 0.004 . 1 . . . . . 35 CYS HA . 26004 2 240 . 1 1 35 35 CYS HB2 H 1 2.573 0.001 . 2 . . . . . 35 CYS HB2 . 26004 2 241 . 1 1 35 35 CYS HB3 H 1 2.786 0.003 . 2 . . . . . 35 CYS HB3 . 26004 2 242 . 1 1 35 35 CYS N N 15 121.579 0.009 . 1 . . . . . 35 CYS N . 26004 2 243 . 1 1 36 36 ARG H H 1 9.741 0.005 . 1 . . . . . 36 ARG H . 26004 2 244 . 1 1 36 36 ARG HA H 1 4.401 0.000 . 1 . . . . . 36 ARG HA . 26004 2 245 . 1 1 36 36 ARG HB2 H 1 1.705 0.006 . 2 . . . . . 36 ARG HB2 . 26004 2 246 . 1 1 36 36 ARG HB3 H 1 1.885 0.007 . 2 . . . . . 36 ARG HB3 . 26004 2 247 . 1 1 36 36 ARG HG2 H 1 1.584 0.003 . 2 . . . . . 36 ARG HG2 . 26004 2 248 . 1 1 36 36 ARG HG3 H 1 1.625 0.006 . 2 . . . . . 36 ARG HG3 . 26004 2 249 . 1 1 36 36 ARG HD2 H 1 3.136 0.006 . 2 . . . . . 36 ARG HD2 . 26004 2 250 . 1 1 36 36 ARG HD3 H 1 3.018 0.006 . 2 . . . . . 36 ARG HD3 . 26004 2 251 . 1 1 36 36 ARG HE H 1 6.810 0.005 . 1 . . . . . 36 ARG HE . 26004 2 252 . 1 1 36 36 ARG N N 15 131.782 0.017 . 1 . . . . . 36 ARG N . 26004 2 253 . 1 1 36 36 ARG NE N 15 85.264 0.014 . 1 . . . . . 36 ARG NE . 26004 2 stop_ save_