################################### # 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 25966 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _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 '2D 1H-15N HSQC' 1 $sample_1 isotropic 25966 1 2 '3D HNCACB' 1 $sample_1 isotropic 25966 1 3 '3D HNCA' 1 $sample_1 isotropic 25966 1 4 '3D HN(CO)CA' 1 $sample_1 isotropic 25966 1 5 '3D HNCO' 1 $sample_1 isotropic 25966 1 6 '3D HN(CA)CO' 1 $sample_1 isotropic 25966 1 8 '3D H(CCO)NH' 1 $sample_1 isotropic 25966 1 9 '3D 1H-13C NOESY' 1 $sample_1 isotropic 25966 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 1 1 ILE H H 1 8.589 0.020 . 1 . . . A 38 ILE H1 . 25966 1 2 . 1 1 1 1 ILE HA H 1 3.679 0.020 . 1 . . . A 38 ILE HA . 25966 1 3 . 1 1 1 1 ILE HB H 1 2.052 0.020 . 1 . . . A 38 ILE HB . 25966 1 4 . 1 1 1 1 ILE HG12 H 1 1.643 0.020 . 2 . . . A 38 ILE HG12 . 25966 1 5 . 1 1 1 1 ILE HG13 H 1 1.643 0.020 . 2 . . . A 38 ILE HG13 . 25966 1 6 . 1 1 1 1 ILE HG21 H 1 0.944 0.020 . 1 . . . A 38 ILE HG21 . 25966 1 7 . 1 1 1 1 ILE HG22 H 1 0.944 0.020 . 1 . . . A 38 ILE HG22 . 25966 1 8 . 1 1 1 1 ILE HG23 H 1 0.944 0.020 . 1 . . . A 38 ILE HG23 . 25966 1 9 . 1 1 1 1 ILE HD11 H 1 0.842 0.020 . 1 . . . A 38 ILE HD11 . 25966 1 10 . 1 1 1 1 ILE HD12 H 1 0.842 0.020 . 1 . . . A 38 ILE HD12 . 25966 1 11 . 1 1 1 1 ILE HD13 H 1 0.842 0.020 . 1 . . . A 38 ILE HD13 . 25966 1 12 . 1 1 1 1 ILE CA C 13 65.499 0.300 . 1 . . . A 38 ILE CA . 25966 1 13 . 1 1 1 1 ILE CB C 13 37.578 0.300 . 1 . . . A 38 ILE CB . 25966 1 14 . 1 1 1 1 ILE CG1 C 13 27.730 0.300 . 1 . . . A 38 ILE CG1 . 25966 1 15 . 1 1 1 1 ILE CG2 C 13 17.405 0.300 . 1 . . . A 38 ILE CG2 . 25966 1 16 . 1 1 1 1 ILE CD1 C 13 13.386 0.300 . 1 . . . A 38 ILE CD1 . 25966 1 17 . 1 1 1 1 ILE N N 15 119.322 0.300 . 1 . . . A 38 ILE N . 25966 1 18 . 1 1 2 2 ALA H H 1 8.145 0.020 . 1 . . . A 39 ALA H . 25966 1 19 . 1 1 2 2 ALA HA H 1 4.232 0.020 . 1 . . . A 39 ALA HA . 25966 1 20 . 1 1 2 2 ALA HB1 H 1 1.608 0.020 . 1 . . . A 39 ALA HB1 . 25966 1 21 . 1 1 2 2 ALA HB2 H 1 1.608 0.020 . 1 . . . A 39 ALA HB2 . 25966 1 22 . 1 1 2 2 ALA HB3 H 1 1.608 0.020 . 1 . . . A 39 ALA HB3 . 25966 1 23 . 1 1 2 2 ALA CA C 13 55.501 0.300 . 1 . . . A 39 ALA CA . 25966 1 24 . 1 1 2 2 ALA CB C 13 18.229 0.300 . 1 . . . A 39 ALA CB . 25966 1 25 . 1 1 2 2 ALA N N 15 123.362 0.300 . 1 . . . A 39 ALA N . 25966 1 26 . 1 1 3 3 ILE H H 1 8.475 0.020 . 1 . . . A 40 ILE H . 25966 1 27 . 1 1 3 3 ILE HA H 1 3.633 0.020 . 1 . . . A 40 ILE HA . 25966 1 28 . 1 1 3 3 ILE HB H 1 2.001 0.020 . 1 . . . A 40 ILE HB . 25966 1 29 . 1 1 3 3 ILE HG12 H 1 1.167 0.020 . 2 . . . A 40 ILE HG12 . 25966 1 30 . 1 1 3 3 ILE HG13 H 1 1.122 0.020 . 2 . . . A 40 ILE HG13 . 25966 1 31 . 1 1 3 3 ILE HG21 H 1 0.920 0.020 . 1 . . . A 40 ILE HG21 . 25966 1 32 . 1 1 3 3 ILE HG22 H 1 0.920 0.020 . 1 . . . A 40 ILE HG22 . 25966 1 33 . 1 1 3 3 ILE HG23 H 1 0.920 0.020 . 1 . . . A 40 ILE HG23 . 25966 1 34 . 1 1 3 3 ILE HD11 H 1 0.830 0.020 . 1 . . . A 40 ILE HD11 . 25966 1 35 . 1 1 3 3 ILE HD12 H 1 0.830 0.020 . 1 . . . A 40 ILE HD12 . 25966 1 36 . 1 1 3 3 ILE HD13 H 1 0.830 0.020 . 1 . . . A 40 ILE HD13 . 25966 1 37 . 1 1 3 3 ILE CA C 13 65.742 0.300 . 1 . . . A 40 ILE CA . 25966 1 38 . 1 1 3 3 ILE CB C 13 37.418 0.300 . 1 . . . A 40 ILE CB . 25966 1 39 . 1 1 3 3 ILE CG1 C 13 29.457 0.300 . 1 . . . A 40 ILE CG1 . 25966 1 40 . 1 1 3 3 ILE CG2 C 13 17.345 0.300 . 1 . . . A 40 ILE CG2 . 25966 1 41 . 1 1 3 3 ILE CD1 C 13 13.335 0.300 . 1 . . . A 40 ILE CD1 . 25966 1 42 . 1 1 3 3 ILE N N 15 119.098 0.300 . 1 . . . A 40 ILE N . 25966 1 43 . 1 1 4 4 LEU H H 1 8.612 0.020 . 1 . . . A 41 LEU H . 25966 1 44 . 1 1 4 4 LEU HA H 1 4.144 0.020 . 1 . . . A 41 LEU HA . 25966 1 45 . 1 1 4 4 LEU HB2 H 1 1.954 0.020 . 2 . . . A 41 LEU HB2 . 25966 1 46 . 1 1 4 4 LEU HB3 H 1 1.954 0.020 . 2 . . . A 41 LEU HB3 . 25966 1 47 . 1 1 4 4 LEU CA C 13 58.793 0.300 . 1 . . . A 41 LEU CA . 25966 1 48 . 1 1 4 4 LEU CB C 13 41.812 0.300 . 1 . . . A 41 LEU CB . 25966 1 49 . 1 1 4 4 LEU N N 15 121.795 0.300 . 1 . . . A 41 LEU N . 25966 1 50 . 1 1 5 5 ASN H H 1 8.787 0.020 . 1 . . . A 42 ASN H . 25966 1 51 . 1 1 5 5 ASN HA H 1 5.151 0.020 . 1 . . . A 42 ASN HA . 25966 1 52 . 1 1 5 5 ASN HB2 H 1 2.906 0.020 . 2 . . . A 42 ASN HB2 . 25966 1 53 . 1 1 5 5 ASN HB3 H 1 2.810 0.020 . 2 . . . A 42 ASN HB3 . 25966 1 54 . 1 1 5 5 ASN C C 13 174.989 0.300 . 1 . . . A 42 ASN C . 25966 1 55 . 1 1 5 5 ASN CA C 13 57.048 0.300 . 1 . . . A 42 ASN CA . 25966 1 56 . 1 1 5 5 ASN CB C 13 38.983 0.300 . 1 . . . A 42 ASN CB . 25966 1 57 . 1 1 5 5 ASN N N 15 117.795 0.300 . 1 . . . A 42 ASN N . 25966 1 58 . 1 1 6 6 LYS H H 1 7.835 0.020 . 1 . . . A 43 LYS H . 25966 1 59 . 1 1 6 6 LYS HA H 1 4.271 0.020 . 1 . . . A 43 LYS HA . 25966 1 60 . 1 1 6 6 LYS HB2 H 1 1.651 0.020 . 2 . . . A 43 LYS HB2 . 25966 1 61 . 1 1 6 6 LYS HB3 H 1 1.651 0.020 . 2 . . . A 43 LYS HB3 . 25966 1 62 . 1 1 6 6 LYS HG2 H 1 1.546 0.020 . 2 . . . A 43 LYS HG2 . 25966 1 63 . 1 1 6 6 LYS HG3 H 1 1.546 0.020 . 2 . . . A 43 LYS HG3 . 25966 1 64 . 1 1 6 6 LYS HD2 H 1 1.794 0.020 . 2 . . . A 43 LYS HD2 . 25966 1 65 . 1 1 6 6 LYS HD3 H 1 1.794 0.020 . 2 . . . A 43 LYS HD3 . 25966 1 66 . 1 1 6 6 LYS HE2 H 1 3.023 0.020 . 2 . . . A 43 LYS HE2 . 25966 1 67 . 1 1 6 6 LYS HE3 H 1 3.023 0.020 . 2 . . . A 43 LYS HE3 . 25966 1 68 . 1 1 6 6 LYS CA C 13 57.821 0.300 . 1 . . . A 43 LYS CA . 25966 1 69 . 1 1 6 6 LYS CB C 13 33.314 0.300 . 1 . . . A 43 LYS CB . 25966 1 70 . 1 1 6 6 LYS CG C 13 24.647 0.300 . 1 . . . A 43 LYS CG . 25966 1 71 . 1 1 6 6 LYS CD C 13 28.069 0.300 . 1 . . . A 43 LYS CD . 25966 1 72 . 1 1 6 6 LYS CE C 13 41.883 0.300 . 1 . . . A 43 LYS CE . 25966 1 73 . 1 1 6 6 LYS N N 15 120.017 0.300 . 1 . . . A 43 LYS N . 25966 1 74 . 1 1 7 7 LEU H H 1 8.452 0.020 . 1 . . . A 44 LEU H . 25966 1 75 . 1 1 7 7 LEU HA H 1 4.043 0.020 . 1 . . . A 44 LEU HA . 25966 1 76 . 1 1 7 7 LEU HB2 H 1 2.075 0.020 . 2 . . . A 44 LEU HB2 . 25966 1 77 . 1 1 7 7 LEU HB3 H 1 2.075 0.020 . 2 . . . A 44 LEU HB3 . 25966 1 78 . 1 1 7 7 LEU HG H 1 2.007 0.020 . 1 . . . A 44 LEU HG . 25966 1 79 . 1 1 7 7 LEU HD11 H 1 0.869 0.020 . 2 . . . A 44 LEU HD11 . 25966 1 80 . 1 1 7 7 LEU HD12 H 1 0.869 0.020 . 2 . . . A 44 LEU HD12 . 25966 1 81 . 1 1 7 7 LEU HD13 H 1 0.869 0.020 . 2 . . . A 44 LEU HD13 . 25966 1 82 . 1 1 7 7 LEU HD21 H 1 0.880 0.020 . 2 . . . A 44 LEU HD21 . 25966 1 83 . 1 1 7 7 LEU HD22 H 1 0.880 0.020 . 2 . . . A 44 LEU HD22 . 25966 1 84 . 1 1 7 7 LEU HD23 H 1 0.880 0.020 . 2 . . . A 44 LEU HD23 . 25966 1 85 . 1 1 7 7 LEU CA C 13 58.237 0.300 . 1 . . . A 44 LEU CA . 25966 1 86 . 1 1 7 7 LEU CB C 13 41.608 0.300 . 1 . . . A 44 LEU CB . 25966 1 87 . 1 1 7 7 LEU CG C 13 26.779 0.300 . 1 . . . A 44 LEU CG . 25966 1 88 . 1 1 7 7 LEU CD1 C 13 23.538 0.300 . 2 . . . A 44 LEU CD1 . 25966 1 89 . 1 1 7 7 LEU CD2 C 13 25.210 0.300 . 2 . . . A 44 LEU CD2 . 25966 1 90 . 1 1 7 7 LEU N N 15 119.501 0.300 . 1 . . . A 44 LEU N . 25966 1 91 . 1 1 8 8 CYS H H 1 8.141 0.020 . 1 . . . A 45 CYS H . 25966 1 92 . 1 1 8 8 CYS HA H 1 4.347 0.020 . 1 . . . A 45 CYS HA . 25966 1 93 . 1 1 8 8 CYS HB2 H 1 3.193 0.020 . 2 . . . A 45 CYS HB2 . 25966 1 94 . 1 1 8 8 CYS HB3 H 1 3.041 0.020 . 2 . . . A 45 CYS HB3 . 25966 1 95 . 1 1 8 8 CYS CA C 13 63.869 0.300 . 1 . . . A 45 CYS CA . 25966 1 96 . 1 1 8 8 CYS CB C 13 26.599 0.300 . 1 . . . A 45 CYS CB . 25966 1 97 . 1 1 8 8 CYS N N 15 116.970 0.300 . 1 . . . A 45 CYS N . 25966 1 98 . 1 1 9 9 GLU H H 1 8.075 0.020 . 1 . . . A 46 GLU H . 25966 1 99 . 1 1 9 9 GLU HA H 1 4.108 0.020 . 1 . . . A 46 GLU HA . 25966 1 100 . 1 1 9 9 GLU HB2 H 1 2.212 0.020 . 2 . . . A 46 GLU HB2 . 25966 1 101 . 1 1 9 9 GLU HB3 H 1 2.171 0.020 . 2 . . . A 46 GLU HB3 . 25966 1 102 . 1 1 9 9 GLU HG2 H 1 2.486 0.020 . 2 . . . A 46 GLU HG2 . 25966 1 103 . 1 1 9 9 GLU HG3 H 1 2.486 0.020 . 2 . . . A 46 GLU HG3 . 25966 1 104 . 1 1 9 9 GLU C C 13 174.230 0.300 . 1 . . . A 46 GLU C . 25966 1 105 . 1 1 9 9 GLU CA C 13 58.584 0.300 . 1 . . . A 46 GLU CA . 25966 1 106 . 1 1 9 9 GLU CB C 13 29.641 0.300 . 1 . . . A 46 GLU CB . 25966 1 107 . 1 1 9 9 GLU CG C 13 35.832 0.300 . 1 . . . A 46 GLU CG . 25966 1 108 . 1 1 9 9 GLU N N 15 121.277 0.300 . 1 . . . A 46 GLU N . 25966 1 109 . 1 1 10 10 TYR H H 1 7.928 0.020 . 1 . . . A 47 TYR H . 25966 1 110 . 1 1 10 10 TYR HA H 1 4.488 0.020 . 1 . . . A 47 TYR HA . 25966 1 111 . 1 1 10 10 TYR HB2 H 1 3.235 0.020 . 2 . . . A 47 TYR HB2 . 25966 1 112 . 1 1 10 10 TYR HB3 H 1 2.974 0.020 . 2 . . . A 47 TYR HB3 . 25966 1 113 . 1 1 10 10 TYR HD1 H 1 7.221 0.020 . 3 . . . A 47 TYR HD1 . 25966 1 114 . 1 1 10 10 TYR HD2 H 1 7.221 0.020 . 3 . . . A 47 TYR HD2 . 25966 1 115 . 1 1 10 10 TYR HE1 H 1 6.771 0.020 . 3 . . . A 47 TYR HE1 . 25966 1 116 . 1 1 10 10 TYR HE2 H 1 6.771 0.020 . 3 . . . A 47 TYR HE2 . 25966 1 117 . 1 1 10 10 TYR C C 13 172.918 0.300 . 1 . . . A 47 TYR C . 25966 1 118 . 1 1 10 10 TYR CA C 13 59.289 0.300 . 1 . . . A 47 TYR CA . 25966 1 119 . 1 1 10 10 TYR CB C 13 38.834 0.300 . 1 . . . A 47 TYR CB . 25966 1 120 . 1 1 10 10 TYR CD1 C 13 132.761 0.300 . 1 . . . A 47 TYR CD1 . 25966 1 121 . 1 1 10 10 TYR CD2 C 13 132.761 0.300 . 1 . . . A 47 TYR CD2 . 25966 1 122 . 1 1 10 10 TYR CE1 C 13 118.225 0.300 . 1 . . . A 47 TYR CE1 . 25966 1 123 . 1 1 10 10 TYR CE2 C 13 118.225 0.300 . 1 . . . A 47 TYR CE2 . 25966 1 124 . 1 1 10 10 TYR N N 15 118.261 0.300 . 1 . . . A 47 TYR N . 25966 1 125 . 1 1 11 11 ASN H H 1 8.192 0.020 . 1 . . . A 48 ASN H . 25966 1 126 . 1 1 11 11 ASN HA H 1 4.637 0.020 . 1 . . . A 48 ASN HA . 25966 1 127 . 1 1 11 11 ASN HB2 H 1 3.027 0.020 . 2 . . . A 48 ASN HB2 . 25966 1 128 . 1 1 11 11 ASN HB3 H 1 2.795 0.020 . 2 . . . A 48 ASN HB3 . 25966 1 129 . 1 1 11 11 ASN HD21 H 1 6.899 0.020 . 2 . . . A 48 ASN HD21 . 25966 1 130 . 1 1 11 11 ASN HD22 H 1 7.588 0.020 . 2 . . . A 48 ASN HD22 . 25966 1 131 . 1 1 11 11 ASN C C 13 173.414 0.300 . 1 . . . A 48 ASN C . 25966 1 132 . 1 1 11 11 ASN CA C 13 54.696 0.300 . 1 . . . A 48 ASN CA . 25966 1 133 . 1 1 11 11 ASN CB C 13 38.728 0.300 . 1 . . . A 48 ASN CB . 25966 1 134 . 1 1 11 11 ASN N N 15 118.208 0.300 . 1 . . . A 48 ASN N . 25966 1 135 . 1 1 11 11 ASN ND2 N 15 113.246 0.300 . 1 . . . A 48 ASN ND2 . 25966 1 136 . 1 1 12 12 VAL H H 1 7.763 0.020 . 1 . . . A 49 VAL H . 25966 1 137 . 1 1 12 12 VAL HA H 1 3.900 0.020 . 1 . . . A 49 VAL HA . 25966 1 138 . 1 1 12 12 VAL HB H 1 1.933 0.020 . 1 . . . A 49 VAL HB . 25966 1 139 . 1 1 12 12 VAL HG11 H 1 0.818 0.020 . 2 . . . A 49 VAL HG11 . 25966 1 140 . 1 1 12 12 VAL HG12 H 1 0.818 0.020 . 2 . . . A 49 VAL HG12 . 25966 1 141 . 1 1 12 12 VAL HG13 H 1 0.818 0.020 . 2 . . . A 49 VAL HG13 . 25966 1 142 . 1 1 12 12 VAL HG21 H 1 0.697 0.020 . 2 . . . A 49 VAL HG21 . 25966 1 143 . 1 1 12 12 VAL HG22 H 1 0.697 0.020 . 2 . . . A 49 VAL HG22 . 25966 1 144 . 1 1 12 12 VAL HG23 H 1 0.697 0.020 . 2 . . . A 49 VAL HG23 . 25966 1 145 . 1 1 12 12 VAL C C 13 173.224 0.300 . 1 . . . A 49 VAL C . 25966 1 146 . 1 1 12 12 VAL CA C 13 64.264 0.300 . 1 . . . A 49 VAL CA . 25966 1 147 . 1 1 12 12 VAL CB C 13 31.963 0.300 . 1 . . . A 49 VAL CB . 25966 1 148 . 1 1 12 12 VAL CG1 C 13 21.317 0.300 . 2 . . . A 49 VAL CG1 . 25966 1 149 . 1 1 12 12 VAL CG2 C 13 21.149 0.300 . 2 . . . A 49 VAL CG2 . 25966 1 150 . 1 1 12 12 VAL N N 15 117.542 0.300 . 1 . . . A 49 VAL N . 25966 1 151 . 1 1 13 13 PHE H H 1 7.834 0.020 . 1 . . . A 50 PHE H . 25966 1 152 . 1 1 13 13 PHE HA H 1 4.631 0.020 . 1 . . . A 50 PHE HA . 25966 1 153 . 1 1 13 13 PHE HB2 H 1 3.225 0.020 . 2 . . . A 50 PHE HB2 . 25966 1 154 . 1 1 13 13 PHE HB3 H 1 2.993 0.020 . 2 . . . A 50 PHE HB3 . 25966 1 155 . 1 1 13 13 PHE HD1 H 1 7.259 0.020 . 3 . . . A 50 PHE HD1 . 25966 1 156 . 1 1 13 13 PHE HD2 H 1 7.259 0.020 . 3 . . . A 50 PHE HD2 . 25966 1 157 . 1 1 13 13 PHE C C 13 173.005 0.300 . 1 . . . A 50 PHE C . 25966 1 158 . 1 1 13 13 PHE CA C 13 57.991 0.300 . 1 . . . A 50 PHE CA . 25966 1 159 . 1 1 13 13 PHE CB C 13 39.252 0.300 . 1 . . . A 50 PHE CB . 25966 1 160 . 1 1 13 13 PHE CD1 C 13 131.154 0.300 . 1 . . . A 50 PHE CD1 . 25966 1 161 . 1 1 13 13 PHE CD2 C 13 131.154 0.300 . 1 . . . A 50 PHE CD2 . 25966 1 162 . 1 1 13 13 PHE N N 15 118.024 0.300 . 1 . . . A 50 PHE N . 25966 1 163 . 1 1 14 14 HIS H H 1 8.073 0.020 . 1 . . . A 51 HIS H . 25966 1 164 . 1 1 14 14 HIS HA H 1 4.615 0.020 . 1 . . . A 51 HIS HA . 25966 1 165 . 1 1 14 14 HIS HB2 H 1 3.319 0.020 . 2 . . . A 51 HIS HB2 . 25966 1 166 . 1 1 14 14 HIS HB3 H 1 3.135 0.020 . 2 . . . A 51 HIS HB3 . 25966 1 167 . 1 1 14 14 HIS C C 13 171.430 0.300 . 1 . . . A 51 HIS C . 25966 1 168 . 1 1 14 14 HIS CA C 13 56.003 0.300 . 1 . . . A 51 HIS CA . 25966 1 169 . 1 1 14 14 HIS CB C 13 28.832 0.300 . 1 . . . A 51 HIS CB . 25966 1 170 . 1 1 14 14 HIS N N 15 118.094 0.300 . 1 . . . A 51 HIS N . 25966 1 171 . 1 1 15 15 ASN H H 1 8.332 0.020 . 1 . . . A 52 ASN H . 25966 1 172 . 1 1 15 15 ASN HA H 1 4.697 0.020 . 1 . . . A 52 ASN HA . 25966 1 173 . 1 1 15 15 ASN HB2 H 1 2.905 0.020 . 2 . . . A 52 ASN HB2 . 25966 1 174 . 1 1 15 15 ASN HB3 H 1 2.834 0.020 . 2 . . . A 52 ASN HB3 . 25966 1 175 . 1 1 15 15 ASN C C 13 172.451 0.300 . 1 . . . A 52 ASN C . 25966 1 176 . 1 1 15 15 ASN CA C 13 53.713 0.300 . 1 . . . A 52 ASN CA . 25966 1 177 . 1 1 15 15 ASN CB C 13 39.120 0.300 . 1 . . . A 52 ASN CB . 25966 1 178 . 1 1 15 15 ASN N N 15 119.526 0.300 . 1 . . . A 52 ASN N . 25966 1 179 . 1 1 16 16 LYS H H 1 8.304 0.020 . 1 . . . A 53 LYS H . 25966 1 180 . 1 1 16 16 LYS HA H 1 4.347 0.020 . 1 . . . A 53 LYS HA . 25966 1 181 . 1 1 16 16 LYS HB2 H 1 1.862 0.020 . 2 . . . A 53 LYS HB2 . 25966 1 182 . 1 1 16 16 LYS HB3 H 1 1.812 0.020 . 2 . . . A 53 LYS HB3 . 25966 1 183 . 1 1 16 16 LYS HG2 H 1 1.463 0.020 . 2 . . . A 53 LYS HG2 . 25966 1 184 . 1 1 16 16 LYS HG3 H 1 1.422 0.020 . 2 . . . A 53 LYS HG3 . 25966 1 185 . 1 1 16 16 LYS HD2 H 1 1.700 0.020 . 2 . . . A 53 LYS HD2 . 25966 1 186 . 1 1 16 16 LYS HD3 H 1 1.700 0.020 . 2 . . . A 53 LYS HD3 . 25966 1 187 . 1 1 16 16 LYS HE2 H 1 3.033 0.020 . 2 . . . A 53 LYS HE2 . 25966 1 188 . 1 1 16 16 LYS HE3 H 1 3.033 0.020 . 2 . . . A 53 LYS HE3 . 25966 1 189 . 1 1 16 16 LYS C C 13 173.661 0.300 . 1 . . . A 53 LYS C . 25966 1 190 . 1 1 16 16 LYS CA C 13 56.682 0.300 . 1 . . . A 53 LYS CA . 25966 1 191 . 1 1 16 16 LYS CB C 13 32.871 0.300 . 1 . . . A 53 LYS CB . 25966 1 192 . 1 1 16 16 LYS CG C 13 24.663 0.300 . 1 . . . A 53 LYS CG . 25966 1 193 . 1 1 16 16 LYS CD C 13 29.181 0.300 . 1 . . . A 53 LYS CD . 25966 1 194 . 1 1 16 16 LYS CE C 13 42.224 0.300 . 1 . . . A 53 LYS CE . 25966 1 195 . 1 1 16 16 LYS N N 15 121.418 0.300 . 1 . . . A 53 LYS N . 25966 1 196 . 1 1 17 17 THR H H 1 8.009 0.020 . 1 . . . A 54 THR H . 25966 1 197 . 1 1 17 17 THR HA H 1 4.289 0.020 . 1 . . . A 54 THR HA . 25966 1 198 . 1 1 17 17 THR HB H 1 4.128 0.020 . 1 . . . A 54 THR HB . 25966 1 199 . 1 1 17 17 THR HG21 H 1 1.131 0.020 . 1 . . . A 54 THR HG21 . 25966 1 200 . 1 1 17 17 THR HG22 H 1 1.131 0.020 . 1 . . . A 54 THR HG22 . 25966 1 201 . 1 1 17 17 THR HG23 H 1 1.131 0.020 . 1 . . . A 54 THR HG23 . 25966 1 202 . 1 1 17 17 THR C C 13 171.343 0.300 . 1 . . . A 54 THR C . 25966 1 203 . 1 1 17 17 THR CA C 13 62.361 0.300 . 1 . . . A 54 THR CA . 25966 1 204 . 1 1 17 17 THR CB C 13 69.686 0.300 . 1 . . . A 54 THR CB . 25966 1 205 . 1 1 17 17 THR CG2 C 13 21.608 0.300 . 1 . . . A 54 THR CG2 . 25966 1 206 . 1 1 17 17 THR N N 15 114.789 0.300 . 1 . . . A 54 THR N . 25966 1 207 . 1 1 18 18 PHE H H 1 8.127 0.020 . 1 . . . A 55 PHE H . 25966 1 208 . 1 1 18 18 PHE HA H 1 4.660 0.020 . 1 . . . A 55 PHE HA . 25966 1 209 . 1 1 18 18 PHE HB2 H 1 3.154 0.020 . 2 . . . A 55 PHE HB2 . 25966 1 210 . 1 1 18 18 PHE HB3 H 1 3.006 0.020 . 2 . . . A 55 PHE HB3 . 25966 1 211 . 1 1 18 18 PHE HD1 H 1 7.242 0.020 . 3 . . . A 55 PHE HD1 . 25966 1 212 . 1 1 18 18 PHE HD2 H 1 7.242 0.020 . 3 . . . A 55 PHE HD2 . 25966 1 213 . 1 1 18 18 PHE C C 13 171.941 0.300 . 1 . . . A 55 PHE C . 25966 1 214 . 1 1 18 18 PHE CA C 13 57.687 0.300 . 1 . . . A 55 PHE CA . 25966 1 215 . 1 1 18 18 PHE CB C 13 39.723 0.300 . 1 . . . A 55 PHE CB . 25966 1 216 . 1 1 18 18 PHE CD1 C 13 131.000 0.300 . 1 . . . A 55 PHE CD1 . 25966 1 217 . 1 1 18 18 PHE CD2 C 13 131.000 0.300 . 1 . . . A 55 PHE CD2 . 25966 1 218 . 1 1 18 18 PHE N N 15 122.311 0.300 . 1 . . . A 55 PHE N . 25966 1 219 . 1 1 19 19 GLU H H 1 7.998 0.020 . 1 . . . A 56 GLU H . 25966 1 220 . 1 1 19 19 GLU HA H 1 4.377 0.020 . 1 . . . A 56 GLU HA . 25966 1 221 . 1 1 19 19 GLU HB2 H 1 2.010 0.020 . 2 . . . A 56 GLU HB2 . 25966 1 222 . 1 1 19 19 GLU HB3 H 1 1.887 0.020 . 2 . . . A 56 GLU HB3 . 25966 1 223 . 1 1 19 19 GLU HG2 H 1 2.244 0.020 . 2 . . . A 56 GLU HG2 . 25966 1 224 . 1 1 19 19 GLU HG3 H 1 2.244 0.020 . 2 . . . A 56 GLU HG3 . 25966 1 225 . 1 1 19 19 GLU C C 13 172.130 0.300 . 1 . . . A 56 GLU C . 25966 1 226 . 1 1 19 19 GLU CA C 13 55.426 0.300 . 1 . . . A 56 GLU CA . 25966 1 227 . 1 1 19 19 GLU CB C 13 30.849 0.300 . 1 . . . A 56 GLU CB . 25966 1 228 . 1 1 19 19 GLU CG C 13 35.718 0.300 . 1 . . . A 56 GLU CG . 25966 1 229 . 1 1 19 19 GLU N N 15 122.821 0.300 . 1 . . . A 56 GLU N . 25966 1 230 . 1 1 20 20 LEU H H 1 8.237 0.020 . 1 . . . A 57 LEU H . 25966 1 231 . 1 1 20 20 LEU HA H 1 4.554 0.020 . 1 . . . A 57 LEU HA . 25966 1 232 . 1 1 20 20 LEU HB2 H 1 1.653 0.020 . 2 . . . A 57 LEU HB2 . 25966 1 233 . 1 1 20 20 LEU HB3 H 1 1.589 0.020 . 2 . . . A 57 LEU HB3 . 25966 1 234 . 1 1 20 20 LEU HG H 1 1.754 0.020 . 1 . . . A 57 LEU HG . 25966 1 235 . 1 1 20 20 LEU HD11 H 1 1.008 0.020 . 2 . . . A 57 LEU HD11 . 25966 1 236 . 1 1 20 20 LEU HD12 H 1 1.008 0.020 . 2 . . . A 57 LEU HD12 . 25966 1 237 . 1 1 20 20 LEU HD13 H 1 1.008 0.020 . 2 . . . A 57 LEU HD13 . 25966 1 238 . 1 1 20 20 LEU HD21 H 1 0.974 0.020 . 2 . . . A 57 LEU HD21 . 25966 1 239 . 1 1 20 20 LEU HD22 H 1 0.974 0.020 . 2 . . . A 57 LEU HD22 . 25966 1 240 . 1 1 20 20 LEU HD23 H 1 0.974 0.020 . 2 . . . A 57 LEU HD23 . 25966 1 241 . 1 1 20 20 LEU C C 13 172.378 0.300 . 1 . . . A 57 LEU C . 25966 1 242 . 1 1 20 20 LEU CA C 13 53.189 0.300 . 1 . . . A 57 LEU CA . 25966 1 243 . 1 1 20 20 LEU CB C 13 41.698 0.300 . 1 . . . A 57 LEU CB . 25966 1 244 . 1 1 20 20 LEU CG C 13 27.042 0.300 . 1 . . . A 57 LEU CG . 25966 1 245 . 1 1 20 20 LEU CD1 C 13 25.296 0.300 . 2 . . . A 57 LEU CD1 . 25966 1 246 . 1 1 20 20 LEU CD2 C 13 23.866 0.300 . 2 . . . A 57 LEU CD2 . 25966 1 247 . 1 1 20 20 LEU N N 15 125.352 0.300 . 1 . . . A 57 LEU N . 25966 1 248 . 1 1 21 21 PRO HA H 1 4.454 0.020 . 1 . . . A 58 PRO HA . 25966 1 249 . 1 1 21 21 PRO HB2 H 1 2.337 0.020 . 2 . . . A 58 PRO HB2 . 25966 1 250 . 1 1 21 21 PRO HB3 H 1 2.317 0.020 . 2 . . . A 58 PRO HB3 . 25966 1 251 . 1 1 21 21 PRO HG2 H 1 2.080 0.020 . 2 . . . A 58 PRO HG2 . 25966 1 252 . 1 1 21 21 PRO HG3 H 1 1.932 0.020 . 2 . . . A 58 PRO HG3 . 25966 1 253 . 1 1 21 21 PRO HD2 H 1 3.886 0.020 . 2 . . . A 58 PRO HD2 . 25966 1 254 . 1 1 21 21 PRO HD3 H 1 3.644 0.020 . 2 . . . A 58 PRO HD3 . 25966 1 255 . 1 1 21 21 PRO CA C 13 63.116 0.300 . 1 . . . A 58 PRO CA . 25966 1 256 . 1 1 21 21 PRO CB C 13 31.840 0.300 . 1 . . . A 58 PRO CB . 25966 1 257 . 1 1 21 21 PRO CG C 13 27.431 0.300 . 1 . . . A 58 PRO CG . 25966 1 258 . 1 1 21 21 PRO CD C 13 50.487 0.300 . 1 . . . A 58 PRO CD . 25966 1 259 . 1 1 22 22 ARG H H 1 8.270 0.020 . 1 . . . A 59 ARG H . 25966 1 260 . 1 1 22 22 ARG HA H 1 4.360 0.020 . 1 . . . A 59 ARG HA . 25966 1 261 . 1 1 22 22 ARG HB2 H 1 1.798 0.020 . 2 . . . A 59 ARG HB2 . 25966 1 262 . 1 1 22 22 ARG HB3 H 1 1.798 0.020 . 2 . . . A 59 ARG HB3 . 25966 1 263 . 1 1 22 22 ARG HG2 H 1 1.712 0.020 . 2 . . . A 59 ARG HG2 . 25966 1 264 . 1 1 22 22 ARG HG3 H 1 1.691 0.020 . 2 . . . A 59 ARG HG3 . 25966 1 265 . 1 1 22 22 ARG HD2 H 1 3.238 0.020 . 2 . . . A 59 ARG HD2 . 25966 1 266 . 1 1 22 22 ARG HD3 H 1 3.238 0.020 . 2 . . . A 59 ARG HD3 . 25966 1 267 . 1 1 22 22 ARG C C 13 173.773 0.300 . 1 . . . A 59 ARG C . 25966 1 268 . 1 1 22 22 ARG CA C 13 55.872 0.300 . 1 . . . A 59 ARG CA . 25966 1 269 . 1 1 22 22 ARG CB C 13 30.970 0.300 . 1 . . . A 59 ARG CB . 25966 1 270 . 1 1 22 22 ARG CG C 13 27.187 0.300 . 1 . . . A 59 ARG CG . 25966 1 271 . 1 1 22 22 ARG CD C 13 43.247 0.300 . 1 . . . A 59 ARG CD . 25966 1 272 . 1 1 22 22 ARG N N 15 121.466 0.300 . 1 . . . A 59 ARG N . 25966 1 273 . 1 1 22 22 ARG NE N 15 85.744 0.300 . 1 . . . A 59 ARG NE . 25966 1 274 . 1 1 23 23 ALA H H 1 8.266 0.020 . 1 . . . A 60 ALA H . 25966 1 275 . 1 1 23 23 ALA HA H 1 4.345 0.020 . 1 . . . A 60 ALA HA . 25966 1 276 . 1 1 23 23 ALA HB1 H 1 1.421 0.020 . 1 . . . A 60 ALA HB1 . 25966 1 277 . 1 1 23 23 ALA HB2 H 1 1.421 0.020 . 1 . . . A 60 ALA HB2 . 25966 1 278 . 1 1 23 23 ALA HB3 H 1 1.421 0.020 . 1 . . . A 60 ALA HB3 . 25966 1 279 . 1 1 23 23 ALA C C 13 174.639 0.300 . 1 . . . A 60 ALA C . 25966 1 280 . 1 1 23 23 ALA CA C 13 52.514 0.300 . 1 . . . A 60 ALA CA . 25966 1 281 . 1 1 23 23 ALA CB C 13 19.505 0.300 . 1 . . . A 60 ALA CB . 25966 1 282 . 1 1 23 23 ALA N N 15 125.466 0.300 . 1 . . . A 60 ALA N . 25966 1 283 . 1 1 24 24 ARG H H 1 8.280 0.020 . 1 . . . A 61 ARG H . 25966 1 284 . 1 1 24 24 ARG HA H 1 4.396 0.020 . 1 . . . A 61 ARG HA . 25966 1 285 . 1 1 24 24 ARG HB2 H 1 1.917 0.020 . 2 . . . A 61 ARG HB2 . 25966 1 286 . 1 1 24 24 ARG HB3 H 1 1.819 0.020 . 2 . . . A 61 ARG HB3 . 25966 1 287 . 1 1 24 24 ARG HG2 H 1 1.700 0.020 . 2 . . . A 61 ARG HG2 . 25966 1 288 . 1 1 24 24 ARG HG3 H 1 1.678 0.020 . 2 . . . A 61 ARG HG3 . 25966 1 289 . 1 1 24 24 ARG HD2 H 1 3.249 0.020 . 2 . . . A 61 ARG HD2 . 25966 1 290 . 1 1 24 24 ARG HD3 H 1 3.249 0.020 . 2 . . . A 61 ARG HD3 . 25966 1 291 . 1 1 24 24 ARG HE H 1 7.232 0.020 . 1 . . . A 61 ARG HE . 25966 1 292 . 1 1 24 24 ARG C C 13 174.666 0.300 . 1 . . . A 61 ARG C . 25966 1 293 . 1 1 24 24 ARG CA C 13 55.995 0.300 . 1 . . . A 61 ARG CA . 25966 1 294 . 1 1 24 24 ARG CB C 13 32.011 0.300 . 1 . . . A 61 ARG CB . 25966 1 295 . 1 1 24 24 ARG CG C 13 26.900 0.300 . 1 . . . A 61 ARG CG . 25966 1 296 . 1 1 24 24 ARG CD C 13 43.475 0.300 . 1 . . . A 61 ARG CD . 25966 1 297 . 1 1 24 24 ARG N N 15 121.128 0.300 . 1 . . . A 61 ARG N . 25966 1 298 . 1 1 24 24 ARG NE N 15 85.742 0.300 . 1 . . . A 61 ARG NE . 25966 1 299 . 1 1 25 25 VAL H H 1 8.118 0.020 . 1 . . . A 62 VAL H . 25966 1 300 . 1 1 25 25 VAL HA H 1 4.209 0.020 . 1 . . . A 62 VAL HA . 25966 1 301 . 1 1 25 25 VAL HB H 1 2.130 0.020 . 1 . . . A 62 VAL HB . 25966 1 302 . 1 1 25 25 VAL HG11 H 1 0.975 0.020 . 2 . . . A 62 VAL HG11 . 25966 1 303 . 1 1 25 25 VAL HG12 H 1 0.975 0.020 . 2 . . . A 62 VAL HG12 . 25966 1 304 . 1 1 25 25 VAL HG13 H 1 0.975 0.020 . 2 . . . A 62 VAL HG13 . 25966 1 305 . 1 1 25 25 VAL HG21 H 1 0.922 0.020 . 2 . . . A 62 VAL HG21 . 25966 1 306 . 1 1 25 25 VAL HG22 H 1 0.922 0.020 . 2 . . . A 62 VAL HG22 . 25966 1 307 . 1 1 25 25 VAL HG23 H 1 0.922 0.020 . 2 . . . A 62 VAL HG23 . 25966 1 308 . 1 1 25 25 VAL C C 13 172.816 0.300 . 1 . . . A 62 VAL C . 25966 1 309 . 1 1 25 25 VAL CA C 13 62.206 0.300 . 1 . . . A 62 VAL CA . 25966 1 310 . 1 1 25 25 VAL CB C 13 32.943 0.300 . 1 . . . A 62 VAL CB . 25966 1 311 . 1 1 25 25 VAL CG1 C 13 21.407 0.300 . 2 . . . A 62 VAL CG1 . 25966 1 312 . 1 1 25 25 VAL CG2 C 13 24.667 0.300 . 2 . . . A 62 VAL CG2 . 25966 1 313 . 1 1 25 25 VAL N N 15 121.426 0.300 . 1 . . . A 62 VAL N . 25966 1 314 . 1 1 26 26 ASN H H 1 8.500 0.020 . 1 . . . A 63 ASN H . 25966 1 315 . 1 1 26 26 ASN HA H 1 4.825 0.020 . 1 . . . A 63 ASN HA . 25966 1 316 . 1 1 26 26 ASN HB2 H 1 2.802 0.020 . 2 . . . A 63 ASN HB2 . 25966 1 317 . 1 1 26 26 ASN HB3 H 1 2.924 0.020 . 2 . . . A 63 ASN HB3 . 25966 1 318 . 1 1 26 26 ASN C C 13 172.101 0.300 . 1 . . . A 63 ASN C . 25966 1 319 . 1 1 26 26 ASN CA C 13 53.495 0.300 . 1 . . . A 63 ASN CA . 25966 1 320 . 1 1 26 26 ASN CB C 13 38.737 0.300 . 1 . . . A 63 ASN CB . 25966 1 321 . 1 1 26 26 ASN N N 15 123.127 0.300 . 1 . . . A 63 ASN N . 25966 1 322 . 1 1 27 27 THR H H 1 7.731 0.020 . 1 . . . A 64 THR H . 25966 1 323 . 1 1 27 27 THR HA H 1 4.190 0.020 . 1 . . . A 64 THR HA . 25966 1 324 . 1 1 27 27 THR HB H 1 4.280 0.020 . 1 . . . A 64 THR HB . 25966 1 325 . 1 1 27 27 THR HG21 H 1 0.951 0.020 . 1 . . . A 64 THR HG21 . 25966 1 326 . 1 1 27 27 THR HG22 H 1 0.951 0.020 . 1 . . . A 64 THR HG22 . 25966 1 327 . 1 1 27 27 THR HG23 H 1 0.951 0.020 . 1 . . . A 64 THR HG23 . 25966 1 328 . 1 1 27 27 THR C C 13 174.464 0.300 . 1 . . . A 64 THR C . 25966 1 329 . 1 1 27 27 THR CA C 13 63.224 0.300 . 1 . . . A 64 THR CA . 25966 1 330 . 1 1 27 27 THR CB C 13 70.782 0.300 . 1 . . . A 64 THR CB . 25966 1 331 . 1 1 27 27 THR N N 15 119.901 0.300 . 1 . . . A 64 THR N . 25966 1 stop_ save_