################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6301 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6301 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 GLU H H 1 8.378 0.01 . 1 . . . . . . . . 6301 1 2 . 1 1 2 2 GLU HA H 1 4.166 0.01 . 1 . . . . . . . . 6301 1 3 . 1 1 2 2 GLU HB2 H 1 2.048 0.01 . 2 . . . . . . . . 6301 1 4 . 1 1 2 2 GLU HB3 H 1 2.048 0.01 . 2 . . . . . . . . 6301 1 5 . 1 1 2 2 GLU HG2 H 1 2.264 0.01 . 2 . . . . . . . . 6301 1 6 . 1 1 2 2 GLU HG3 H 1 2.341 0.01 . 2 . . . . . . . . 6301 1 7 . 1 1 2 2 GLU N N 15 127.083 0.01 . 1 . . . . . . . . 6301 1 8 . 1 1 3 3 VAL H H 1 8.287 0.01 . 1 . . . . . . . . 6301 1 9 . 1 1 3 3 VAL HA H 1 3.538 0.01 . 1 . . . . . . . . 6301 1 10 . 1 1 3 3 VAL HB H 1 2.032 0.01 . 1 . . . . . . . . 6301 1 11 . 1 1 3 3 VAL HG11 H 1 0.872 0.01 . 1 . . . . . . . . 6301 1 12 . 1 1 3 3 VAL HG12 H 1 0.872 0.01 . 1 . . . . . . . . 6301 1 13 . 1 1 3 3 VAL HG13 H 1 0.872 0.01 . 1 . . . . . . . . 6301 1 14 . 1 1 3 3 VAL HG21 H 1 1.010 0.01 . 1 . . . . . . . . 6301 1 15 . 1 1 3 3 VAL HG22 H 1 1.010 0.01 . 1 . . . . . . . . 6301 1 16 . 1 1 3 3 VAL HG23 H 1 1.010 0.01 . 1 . . . . . . . . 6301 1 17 . 1 1 3 3 VAL N N 15 118.961 0.01 . 1 . . . . . . . . 6301 1 18 . 1 1 4 4 ALA H H 1 8.030 0.01 . 1 . . . . . . . . 6301 1 19 . 1 1 4 4 ALA HA H 1 4.218 0.01 . 1 . . . . . . . . 6301 1 20 . 1 1 4 4 ALA HB1 H 1 1.463 0.01 . 1 . . . . . . . . 6301 1 21 . 1 1 4 4 ALA HB2 H 1 1.463 0.01 . 1 . . . . . . . . 6301 1 22 . 1 1 4 4 ALA HB3 H 1 1.463 0.01 . 1 . . . . . . . . 6301 1 23 . 1 1 4 4 ALA N N 15 120.652 0.01 . 1 . . . . . . . . 6301 1 24 . 1 1 5 5 GLN H H 1 7.749 0.01 . 1 . . . . . . . . 6301 1 25 . 1 1 5 5 GLN HA H 1 4.109 0.01 . 1 . . . . . . . . 6301 1 26 . 1 1 5 5 GLN HB2 H 1 2.226 0.01 . 1 . . . . . . . . 6301 1 27 . 1 1 5 5 GLN HB3 H 1 2.226 0.01 . 1 . . . . . . . . 6301 1 28 . 1 1 5 5 GLN HG2 H 1 2.478 0.01 . 1 . . . . . . . . 6301 1 29 . 1 1 5 5 GLN HG3 H 1 2.478 0.01 . 1 . . . . . . . . 6301 1 30 . 1 1 5 5 GLN HE21 H 1 7.619 0.01 . 1 . . . . . . . . 6301 1 31 . 1 1 5 5 GLN HE22 H 1 6.816 0.01 . 1 . . . . . . . . 6301 1 32 . 1 1 5 5 GLN N N 15 117.134 0.01 . 1 . . . . . . . . 6301 1 33 . 1 1 5 5 GLN NE2 N 15 111.743 0.01 . 1 . . . . . . . . 6301 1 34 . 1 1 6 6 LEU H H 1 8.217 0.01 . 1 . . . . . . . . 6301 1 35 . 1 1 6 6 LEU HA H 1 4.204 0.01 . 1 . . . . . . . . 6301 1 36 . 1 1 6 6 LEU HB2 H 1 1.348 0.01 . 4 . . . . . . . . 6301 1 37 . 1 1 6 6 LEU HB3 H 1 2.108 0.01 . 2 . . . . . . . . 6301 1 38 . 1 1 6 6 LEU HG H 1 1.461 0.01 . 4 . . . . . . . . 6301 1 39 . 1 1 6 6 LEU HD11 H 1 0.942 0.01 . 1 . . . . . . . . 6301 1 40 . 1 1 6 6 LEU HD12 H 1 0.942 0.01 . 1 . . . . . . . . 6301 1 41 . 1 1 6 6 LEU HD13 H 1 0.942 0.01 . 1 . . . . . . . . 6301 1 42 . 1 1 6 6 LEU HD21 H 1 0.942 0.01 . 1 . . . . . . . . 6301 1 43 . 1 1 6 6 LEU HD22 H 1 0.942 0.01 . 1 . . . . . . . . 6301 1 44 . 1 1 6 6 LEU HD23 H 1 0.942 0.01 . 1 . . . . . . . . 6301 1 45 . 1 1 6 6 LEU N N 15 121.469 0.01 . 1 . . . . . . . . 6301 1 46 . 1 1 7 7 GLU H H 1 8.835 0.01 . 1 . . . . . . . . 6301 1 47 . 1 1 7 7 GLU HA H 1 3.898 0.01 . 1 . . . . . . . . 6301 1 48 . 1 1 7 7 GLU HB2 H 1 1.989 0.01 . 2 . . . . . . . . 6301 1 49 . 1 1 7 7 GLU HB3 H 1 2.222 0.01 . 2 . . . . . . . . 6301 1 50 . 1 1 7 7 GLU HG2 H 1 2.619 0.01 . 1 . . . . . . . . 6301 1 51 . 1 1 7 7 GLU HG3 H 1 2.619 0.01 . 1 . . . . . . . . 6301 1 52 . 1 1 7 7 GLU N N 15 117.997 0.01 . 1 . . . . . . . . 6301 1 53 . 1 1 8 8 LYS H H 1 7.661 0.01 . 1 . . . . . . . . 6301 1 54 . 1 1 8 8 LYS HA H 1 4.159 0.01 . 1 . . . . . . . . 6301 1 55 . 1 1 8 8 LYS HB2 H 1 1.856 0.01 . 1 . . . . . . . . 6301 1 56 . 1 1 8 8 LYS HB3 H 1 1.856 0.01 . 1 . . . . . . . . 6301 1 57 . 1 1 8 8 LYS HG2 H 1 1.413 0.01 . 1 . . . . . . . . 6301 1 58 . 1 1 8 8 LYS HG3 H 1 1.413 0.01 . 1 . . . . . . . . 6301 1 59 . 1 1 8 8 LYS HD2 H 1 1.665 0.01 . 2 . . . . . . . . 6301 1 60 . 1 1 8 8 LYS HD3 H 1 1.729 0.01 . 2 . . . . . . . . 6301 1 61 . 1 1 8 8 LYS HE2 H 1 3.006 0.01 . 1 . . . . . . . . 6301 1 62 . 1 1 8 8 LYS HE3 H 1 3.006 0.01 . 1 . . . . . . . . 6301 1 63 . 1 1 8 8 LYS N N 15 120.349 0.01 . 1 . . . . . . . . 6301 1 64 . 1 1 9 9 GLU H H 1 7.971 0.01 . 1 . . . . . . . . 6301 1 65 . 1 1 9 9 GLU HA H 1 4.114 0.01 . 1 . . . . . . . . 6301 1 66 . 1 1 9 9 GLU HB2 H 1 2.201 0.01 . 2 . . . . . . . . 6301 1 67 . 1 1 9 9 GLU HB3 H 1 2.257 0.01 . 2 . . . . . . . . 6301 1 68 . 1 1 9 9 GLU HG2 H 1 2.508 0.01 . 1 . . . . . . . . 6301 1 69 . 1 1 9 9 GLU HG3 H 1 2.508 0.01 . 1 . . . . . . . . 6301 1 70 . 1 1 9 9 GLU N N 15 121.776 0.01 . 1 . . . . . . . . 6301 1 71 . 1 1 10 10 VAL H H 1 8.568 0.01 . 1 . . . . . . . . 6301 1 72 . 1 1 10 10 VAL HA H 1 3.468 0.01 . 1 . . . . . . . . 6301 1 73 . 1 1 10 10 VAL HB H 1 2.197 0.01 . 1 . . . . . . . . 6301 1 74 . 1 1 10 10 VAL HG11 H 1 0.881 0.01 . 1 . . . . . . . . 6301 1 75 . 1 1 10 10 VAL HG12 H 1 0.881 0.01 . 1 . . . . . . . . 6301 1 76 . 1 1 10 10 VAL HG13 H 1 0.881 0.01 . 1 . . . . . . . . 6301 1 77 . 1 1 10 10 VAL HG21 H 1 1.035 0.01 . 1 . . . . . . . . 6301 1 78 . 1 1 10 10 VAL HG22 H 1 1.035 0.01 . 1 . . . . . . . . 6301 1 79 . 1 1 10 10 VAL HG23 H 1 1.035 0.01 . 1 . . . . . . . . 6301 1 80 . 1 1 10 10 VAL N N 15 118.611 0.01 . 1 . . . . . . . . 6301 1 81 . 1 1 11 11 ALA H H 1 7.657 0.01 . 1 . . . . . . . . 6301 1 82 . 1 1 11 11 ALA HA H 1 4.203 0.01 . 1 . . . . . . . . 6301 1 83 . 1 1 11 11 ALA HB1 H 1 1.553 0.01 . 1 . . . . . . . . 6301 1 84 . 1 1 11 11 ALA HB2 H 1 1.553 0.01 . 1 . . . . . . . . 6301 1 85 . 1 1 11 11 ALA HB3 H 1 1.553 0.01 . 1 . . . . . . . . 6301 1 86 . 1 1 11 11 ALA N N 15 119.764 0.01 . 1 . . . . . . . . 6301 1 87 . 1 1 12 12 GLN H H 1 8.227 0.01 . 1 . . . . . . . . 6301 1 88 . 1 1 12 12 GLN HA H 1 4.141 0.01 . 1 . . . . . . . . 6301 1 89 . 1 1 12 12 GLN HB2 H 1 2.232 0.01 . 2 . . . . . . . . 6301 1 90 . 1 1 12 12 GLN HB3 H 1 2.292 0.01 . 2 . . . . . . . . 6301 1 91 . 1 1 12 12 GLN HG2 H 1 2.434 0.01 . 2 . . . . . . . . 6301 1 92 . 1 1 12 12 GLN HG3 H 1 2.593 0.01 . 2 . . . . . . . . 6301 1 93 . 1 1 12 12 GLN HE21 H 1 7.533 0.01 . 1 . . . . . . . . 6301 1 94 . 1 1 12 12 GLN HE22 H 1 6.771 0.01 . 1 . . . . . . . . 6301 1 95 . 1 1 12 12 GLN N N 15 118.675 0.01 . 1 . . . . . . . . 6301 1 96 . 1 1 12 12 GLN NE2 N 15 110.957 0.01 . 1 . . . . . . . . 6301 1 97 . 1 1 13 13 LEU H H 1 8.486 0.01 . 1 . . . . . . . . 6301 1 98 . 1 1 13 13 LEU HA H 1 4.075 0.01 . 1 . . . . . . . . 6301 1 99 . 1 1 13 13 LEU HB2 H 1 1.291 0.01 . 4 . . . . . . . . 6301 1 100 . 1 1 13 13 LEU HB3 H 1 2.116 0.01 . 2 . . . . . . . . 6301 1 101 . 1 1 13 13 LEU HG H 1 1.291 0.01 . 4 . . . . . . . . 6301 1 102 . 1 1 13 13 LEU HD11 H 1 0.874 0.01 . 2 . . . . . . . . 6301 1 103 . 1 1 13 13 LEU HD12 H 1 0.874 0.01 . 2 . . . . . . . . 6301 1 104 . 1 1 13 13 LEU HD13 H 1 0.874 0.01 . 2 . . . . . . . . 6301 1 105 . 1 1 13 13 LEU HD21 H 1 0.984 0.01 . 2 . . . . . . . . 6301 1 106 . 1 1 13 13 LEU HD22 H 1 0.984 0.01 . 2 . . . . . . . . 6301 1 107 . 1 1 13 13 LEU HD23 H 1 0.984 0.01 . 2 . . . . . . . . 6301 1 108 . 1 1 13 13 LEU N N 15 121.173 0.01 . 1 . . . . . . . . 6301 1 109 . 1 1 14 14 GLU H H 1 8.970 0.01 . 1 . . . . . . . . 6301 1 110 . 1 1 14 14 GLU HA H 1 4.033 0.01 . 1 . . . . . . . . 6301 1 111 . 1 1 14 14 GLU HB2 H 1 1.975 0.01 . 2 . . . . . . . . 6301 1 112 . 1 1 14 14 GLU HB3 H 1 2.195 0.01 . 2 . . . . . . . . 6301 1 113 . 1 1 14 14 GLU HG2 H 1 2.235 0.01 . 2 . . . . . . . . 6301 1 114 . 1 1 14 14 GLU HG3 H 1 2.653 0.01 . 2 . . . . . . . . 6301 1 115 . 1 1 14 14 GLU N N 15 118.931 0.01 . 1 . . . . . . . . 6301 1 116 . 1 1 15 15 ALA H H 1 7.721 0.01 . 1 . . . . . . . . 6301 1 117 . 1 1 15 15 ALA HA H 1 4.332 0.01 . 1 . . . . . . . . 6301 1 118 . 1 1 15 15 ALA HB1 H 1 1.610 0.01 . 1 . . . . . . . . 6301 1 119 . 1 1 15 15 ALA HB2 H 1 1.610 0.01 . 1 . . . . . . . . 6301 1 120 . 1 1 15 15 ALA HB3 H 1 1.610 0.01 . 1 . . . . . . . . 6301 1 121 . 1 1 15 15 ALA N N 15 121.493 0.01 . 1 . . . . . . . . 6301 1 122 . 1 1 16 16 GLU H H 1 8.408 0.01 . 1 . . . . . . . . 6301 1 123 . 1 1 16 16 GLU HA H 1 4.116 0.01 . 1 . . . . . . . . 6301 1 124 . 1 1 16 16 GLU HB2 H 1 2.051 0.01 . 2 . . . . . . . . 6301 1 125 . 1 1 16 16 GLU HB3 H 1 2.195 0.01 . 2 . . . . . . . . 6301 1 126 . 1 1 16 16 GLU HG2 H 1 2.509 0.01 . 1 . . . . . . . . 6301 1 127 . 1 1 16 16 GLU HG3 H 1 2.509 0.01 . 1 . . . . . . . . 6301 1 128 . 1 1 16 16 GLU N N 15 120.281 0.01 . 1 . . . . . . . . 6301 1 129 . 1 1 17 17 ASN H H 1 9.057 0.01 . 1 . . . . . . . . 6301 1 130 . 1 1 17 17 ASN HA H 1 4.467 0.01 . 1 . . . . . . . . 6301 1 131 . 1 1 17 17 ASN HB2 H 1 3.110 0.01 . 1 . . . . . . . . 6301 1 132 . 1 1 17 17 ASN HB3 H 1 2.723 0.01 . 1 . . . . . . . . 6301 1 133 . 1 1 17 17 ASN HD21 H 1 7.460 0.01 . 1 . . . . . . . . 6301 1 134 . 1 1 17 17 ASN HD22 H 1 6.269 0.01 . 1 . . . . . . . . 6301 1 135 . 1 1 17 17 ASN N N 15 119.011 0.01 . 1 . . . . . . . . 6301 1 136 . 1 1 17 17 ASN ND2 N 15 102.326 0.01 . 1 . . . . . . . . 6301 1 137 . 1 1 18 18 TYR H H 1 7.986 0.01 . 1 . . . . . . . . 6301 1 138 . 1 1 18 18 TYR HA H 1 4.370 0.01 . 1 . . . . . . . . 6301 1 139 . 1 1 18 18 TYR HB2 H 1 3.199 0.01 . 2 . . . . . . . . 6301 1 140 . 1 1 18 18 TYR HB3 H 1 3.281 0.01 . 2 . . . . . . . . 6301 1 141 . 1 1 18 18 TYR HD1 H 1 7.219 0.01 . 1 . . . . . . . . 6301 1 142 . 1 1 18 18 TYR HD2 H 1 7.219 0.01 . 1 . . . . . . . . 6301 1 143 . 1 1 18 18 TYR HE1 H 1 6.829 0.01 . 1 . . . . . . . . 6301 1 144 . 1 1 18 18 TYR HE2 H 1 6.829 0.01 . 1 . . . . . . . . 6301 1 145 . 1 1 18 18 TYR N N 15 120.100 0.01 . 1 . . . . . . . . 6301 1 146 . 1 1 19 19 GLN H H 1 7.727 0.01 . 1 . . . . . . . . 6301 1 147 . 1 1 19 19 GLN HA H 1 3.979 0.01 . 1 . . . . . . . . 6301 1 148 . 1 1 19 19 GLN HB2 H 1 2.339 0.01 . 1 . . . . . . . . 6301 1 149 . 1 1 19 19 GLN HB3 H 1 2.339 0.01 . 1 . . . . . . . . 6301 1 150 . 1 1 19 19 GLN HG2 H 1 2.558 0.01 . 2 . . . . . . . . 6301 1 151 . 1 1 19 19 GLN HG3 H 1 2.633 0.01 . 2 . . . . . . . . 6301 1 152 . 1 1 19 19 GLN HE21 H 1 7.547 0.01 . 1 . . . . . . . . 6301 1 153 . 1 1 19 19 GLN HE22 H 1 6.859 0.01 . 1 . . . . . . . . 6301 1 154 . 1 1 19 19 GLN N N 15 118.444 0.01 . 1 . . . . . . . . 6301 1 155 . 1 1 19 19 GLN NE2 N 15 111.397 0.01 . 1 . . . . . . . . 6301 1 156 . 1 1 20 20 LEU H H 1 8.593 0.01 . 1 . . . . . . . . 6301 1 157 . 1 1 20 20 LEU HA H 1 4.167 0.01 . 1 . . . . . . . . 6301 1 158 . 1 1 20 20 LEU HB2 H 1 1.304 0.01 . 4 . . . . . . . . 6301 1 159 . 1 1 20 20 LEU HB3 H 1 2.176 0.01 . 2 . . . . . . . . 6301 1 160 . 1 1 20 20 LEU HG H 1 1.304 0.01 . 4 . . . . . . . . 6301 1 161 . 1 1 20 20 LEU HD11 H 1 0.914 0.01 . 2 . . . . . . . . 6301 1 162 . 1 1 20 20 LEU HD12 H 1 0.914 0.01 . 2 . . . . . . . . 6301 1 163 . 1 1 20 20 LEU HD13 H 1 0.914 0.01 . 2 . . . . . . . . 6301 1 164 . 1 1 20 20 LEU HD21 H 1 0.840 0.01 . 2 . . . . . . . . 6301 1 165 . 1 1 20 20 LEU HD22 H 1 0.840 0.01 . 2 . . . . . . . . 6301 1 166 . 1 1 20 20 LEU HD23 H 1 0.840 0.01 . 2 . . . . . . . . 6301 1 167 . 1 1 20 20 LEU N N 15 121.174 0.01 . 1 . . . . . . . . 6301 1 168 . 1 1 21 21 GLU H H 1 8.714 0.01 . 1 . . . . . . . . 6301 1 169 . 1 1 21 21 GLU HA H 1 3.852 0.01 . 1 . . . . . . . . 6301 1 170 . 1 1 21 21 GLU HB2 H 1 1.975 0.01 . 2 . . . . . . . . 6301 1 171 . 1 1 21 21 GLU HB3 H 1 2.260 0.01 . 2 . . . . . . . . 6301 1 172 . 1 1 21 21 GLU HG2 H 1 2.552 0.01 . 1 . . . . . . . . 6301 1 173 . 1 1 21 21 GLU HG3 H 1 2.552 0.01 . 1 . . . . . . . . 6301 1 174 . 1 1 21 21 GLU N N 15 119.227 0.01 . 1 . . . . . . . . 6301 1 175 . 1 1 22 22 GLN H H 1 7.767 0.01 . 1 . . . . . . . . 6301 1 176 . 1 1 22 22 GLN HA H 1 4.018 0.01 . 1 . . . . . . . . 6301 1 177 . 1 1 22 22 GLN HB2 H 1 2.106 0.01 . 2 . . . . . . . . 6301 1 178 . 1 1 22 22 GLN HB3 H 1 2.144 0.01 . 2 . . . . . . . . 6301 1 179 . 1 1 22 22 GLN HG2 H 1 2.487 0.01 . 1 . . . . . . . . 6301 1 180 . 1 1 22 22 GLN HG3 H 1 2.487 0.01 . 1 . . . . . . . . 6301 1 181 . 1 1 22 22 GLN HE21 H 1 6.703 0.01 . 1 . . . . . . . . 6301 1 182 . 1 1 22 22 GLN HE22 H 1 6.660 0.01 . 1 . . . . . . . . 6301 1 183 . 1 1 22 22 GLN N N 15 118.367 0.01 . 1 . . . . . . . . 6301 1 184 . 1 1 22 22 GLN NE2 N 15 112.766 0.01 . 1 . . . . . . . . 6301 1 185 . 1 1 23 23 GLU H H 1 8.004 0.01 . 1 . . . . . . . . 6301 1 186 . 1 1 23 23 GLU HA H 1 4.060 0.01 . 1 . . . . . . . . 6301 1 187 . 1 1 23 23 GLU HB2 H 1 2.191 0.01 . 1 . . . . . . . . 6301 1 188 . 1 1 23 23 GLU HB3 H 1 2.191 0.01 . 1 . . . . . . . . 6301 1 189 . 1 1 23 23 GLU HG2 H 1 2.418 0.01 . 1 . . . . . . . . 6301 1 190 . 1 1 23 23 GLU HG3 H 1 2.418 0.01 . 1 . . . . . . . . 6301 1 191 . 1 1 23 23 GLU N N 15 122.652 0.01 . 1 . . . . . . . . 6301 1 192 . 1 1 24 24 VAL H H 1 8.611 0.01 . 1 . . . . . . . . 6301 1 193 . 1 1 24 24 VAL HA H 1 3.377 0.01 . 1 . . . . . . . . 6301 1 194 . 1 1 24 24 VAL HB H 1 2.131 0.01 . 1 . . . . . . . . 6301 1 195 . 1 1 24 24 VAL HG11 H 1 0.841 0.01 . 1 . . . . . . . . 6301 1 196 . 1 1 24 24 VAL HG12 H 1 0.841 0.01 . 1 . . . . . . . . 6301 1 197 . 1 1 24 24 VAL HG13 H 1 0.841 0.01 . 1 . . . . . . . . 6301 1 198 . 1 1 24 24 VAL HG21 H 1 0.998 0.01 . 1 . . . . . . . . 6301 1 199 . 1 1 24 24 VAL HG22 H 1 0.998 0.01 . 1 . . . . . . . . 6301 1 200 . 1 1 24 24 VAL HG23 H 1 0.998 0.01 . 1 . . . . . . . . 6301 1 201 . 1 1 24 24 VAL N N 15 118.810 0.01 . 1 . . . . . . . . 6301 1 202 . 1 1 25 25 ALA H H 1 7.661 0.01 . 1 . . . . . . . . 6301 1 203 . 1 1 25 25 ALA HA H 1 4.157 0.01 . 1 . . . . . . . . 6301 1 204 . 1 1 25 25 ALA HB1 H 1 1.483 0.01 . 1 . . . . . . . . 6301 1 205 . 1 1 25 25 ALA HB2 H 1 1.483 0.01 . 1 . . . . . . . . 6301 1 206 . 1 1 25 25 ALA HB3 H 1 1.483 0.01 . 1 . . . . . . . . 6301 1 207 . 1 1 25 25 ALA N N 15 119.534 0.01 . 1 . . . . . . . . 6301 1 208 . 1 1 26 26 GLN H H 1 7.852 0.01 . 1 . . . . . . . . 6301 1 209 . 1 1 26 26 GLN HA H 1 4.110 0.01 . 1 . . . . . . . . 6301 1 210 . 1 1 26 26 GLN HB2 H 1 2.241 0.01 . 1 . . . . . . . . 6301 1 211 . 1 1 26 26 GLN HB3 H 1 2.241 0.01 . 1 . . . . . . . . 6301 1 212 . 1 1 26 26 GLN HG2 H 1 2.429 0.01 . 2 . . . . . . . . 6301 1 213 . 1 1 26 26 GLN HG3 H 1 2.528 0.01 . 2 . . . . . . . . 6301 1 214 . 1 1 26 26 GLN HE21 H 1 7.460 0.01 . 1 . . . . . . . . 6301 1 215 . 1 1 26 26 GLN HE22 H 1 6.759 0.01 . 1 . . . . . . . . 6301 1 216 . 1 1 26 26 GLN N N 15 117.301 0.01 . 1 . . . . . . . . 6301 1 217 . 1 1 26 26 GLN NE2 N 15 111.008 0.01 . 1 . . . . . . . . 6301 1 218 . 1 1 27 27 LEU H H 1 8.252 0.01 . 1 . . . . . . . . 6301 1 219 . 1 1 27 27 LEU HA H 1 4.164 0.01 . 1 . . . . . . . . 6301 1 220 . 1 1 27 27 LEU HB2 H 1 1.401 0.01 . 4 . . . . . . . . 6301 1 221 . 1 1 27 27 LEU HB3 H 1 1.999 0.01 . 2 . . . . . . . . 6301 1 222 . 1 1 27 27 LEU HG H 1 1.401 0.01 . 4 . . . . . . . . 6301 1 223 . 1 1 27 27 LEU HD11 H 1 0.912 0.01 . 1 . . . . . . . . 6301 1 224 . 1 1 27 27 LEU HD12 H 1 0.912 0.01 . 1 . . . . . . . . 6301 1 225 . 1 1 27 27 LEU HD13 H 1 0.912 0.01 . 1 . . . . . . . . 6301 1 226 . 1 1 27 27 LEU HD21 H 1 0.912 0.01 . 1 . . . . . . . . 6301 1 227 . 1 1 27 27 LEU HD22 H 1 0.912 0.01 . 1 . . . . . . . . 6301 1 228 . 1 1 27 27 LEU HD23 H 1 0.912 0.01 . 1 . . . . . . . . 6301 1 229 . 1 1 27 27 LEU N N 15 119.756 0.01 . 1 . . . . . . . . 6301 1 230 . 1 1 28 28 GLU H H 1 8.532 0.01 . 1 . . . . . . . . 6301 1 231 . 1 1 28 28 GLU HA H 1 4.116 0.01 . 1 . . . . . . . . 6301 1 232 . 1 1 28 28 GLU HB2 H 1 1.936 0.01 . 2 . . . . . . . . 6301 1 233 . 1 1 28 28 GLU HB3 H 1 2.066 0.01 . 2 . . . . . . . . 6301 1 234 . 1 1 28 28 GLU HG2 H 1 2.155 0.01 . 2 . . . . . . . . 6301 1 235 . 1 1 28 28 GLU HG3 H 1 2.481 0.01 . 2 . . . . . . . . 6301 1 236 . 1 1 28 28 GLU N N 15 118.403 0.01 . 1 . . . . . . . . 6301 1 237 . 1 1 29 29 HIS H H 1 7.820 0.01 . 1 . . . . . . . . 6301 1 238 . 1 1 29 29 HIS HA H 1 4.634 0.01 . 1 . . . . . . . . 6301 1 239 . 1 1 29 29 HIS HB2 H 1 3.314 0.01 . 2 . . . . . . . . 6301 1 240 . 1 1 29 29 HIS HB3 H 1 3.426 0.01 . 2 . . . . . . . . 6301 1 241 . 1 1 29 29 HIS HD2 H 1 7.365 0.01 . 1 . . . . . . . . 6301 1 242 . 1 1 29 29 HIS HE1 H 1 8.566 0.01 . 1 . . . . . . . . 6301 1 243 . 1 1 29 29 HIS N N 15 116.570 0.01 . 1 . . . . . . . . 6301 1 244 . 1 1 30 30 GLU H H 1 8.130 0.01 . 1 . . . . . . . . 6301 1 245 . 1 1 30 30 GLU HA H 1 4.285 0.01 . 1 . . . . . . . . 6301 1 246 . 1 1 30 30 GLU HB2 H 1 2.081 0.01 . 2 . . . . . . . . 6301 1 247 . 1 1 30 30 GLU HB3 H 1 2.147 0.01 . 2 . . . . . . . . 6301 1 248 . 1 1 30 30 GLU HG2 H 1 2.350 0.01 . 2 . . . . . . . . 6301 1 249 . 1 1 30 30 GLU HG3 H 1 2.405 0.01 . 2 . . . . . . . . 6301 1 250 . 1 1 30 30 GLU N N 15 120.172 0.01 . 1 . . . . . . . . 6301 1 251 . 1 1 31 31 GLY H H 1 8.219 0.01 . 1 . . . . . . . . 6301 1 252 . 1 1 31 31 GLY HA2 H 1 3.953 0.01 . 2 . . . . . . . . 6301 1 253 . 1 1 31 31 GLY HA3 H 1 3.953 0.01 . 2 . . . . . . . . 6301 1 254 . 1 1 32 32 NH2 HT1 H 1 7.093 0.01 . 1 . . . . . . . . 6301 1 255 . 1 1 32 32 NH2 HT2 H 1 7.371 0.01 . 1 . . . . . . . . 6301 1 256 . 1 1 32 32 NH2 N N 15 109.675 0.01 . 1 . . . . . . . . 6301 1 257 . 1 1 32 32 NH2 NT N 15 106.580 0.01 . 1 . . . . . . . . 6301 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_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 6301 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6301 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 . 2 2 2 2 GLU H H 1 8.412 0.01 . 1 . . . . . . . . 6301 2 2 . 2 2 2 2 GLU HA H 1 4.292 0.01 . 1 . . . . . . . . 6301 2 3 . 2 2 2 2 GLU HB2 H 1 2.034 0.01 . 2 . . . . . . . . 6301 2 4 . 2 2 2 2 GLU HB3 H 1 2.125 0.01 . 2 . . . . . . . . 6301 2 5 . 2 2 2 2 GLU HG2 H 1 2.326 0.01 . 2 . . . . . . . . 6301 2 6 . 2 2 2 2 GLU HG3 H 1 2.378 0.01 . 2 . . . . . . . . 6301 2 7 . 2 2 2 2 GLU N N 15 127.529 0.01 . 1 . . . . . . . . 6301 2 8 . 2 2 3 3 VAL H H 1 8.407 0.01 . 1 . . . . . . . . 6301 2 9 . 2 2 3 3 VAL HA H 1 3.615 0.01 . 1 . . . . . . . . 6301 2 10 . 2 2 3 3 VAL HB H 1 2.061 0.01 . 1 . . . . . . . . 6301 2 11 . 2 2 3 3 VAL HG11 H 1 0.908 0.01 . 1 . . . . . . . . 6301 2 12 . 2 2 3 3 VAL HG12 H 1 0.908 0.01 . 1 . . . . . . . . 6301 2 13 . 2 2 3 3 VAL HG13 H 1 0.908 0.01 . 1 . . . . . . . . 6301 2 14 . 2 2 3 3 VAL HG21 H 1 1.024 0.01 . 1 . . . . . . . . 6301 2 15 . 2 2 3 3 VAL HG22 H 1 1.024 0.01 . 1 . . . . . . . . 6301 2 16 . 2 2 3 3 VAL HG23 H 1 1.024 0.01 . 1 . . . . . . . . 6301 2 17 . 2 2 3 3 VAL N N 15 120.338 0.01 . 1 . . . . . . . . 6301 2 18 . 2 2 4 4 GLN H H 1 8.389 0.01 . 1 . . . . . . . . 6301 2 19 . 2 2 4 4 GLN HA H 1 3.996 0.01 . 1 . . . . . . . . 6301 2 20 . 2 2 4 4 GLN HB2 H 1 2.203 0.01 . 1 . . . . . . . . 6301 2 21 . 2 2 4 4 GLN HB3 H 1 2.203 0.01 . 1 . . . . . . . . 6301 2 22 . 2 2 4 4 GLN HG2 H 1 2.486 0.01 . 1 . . . . . . . . 6301 2 23 . 2 2 4 4 GLN HG3 H 1 2.486 0.01 . 1 . . . . . . . . 6301 2 24 . 2 2 4 4 GLN HE21 H 1 7.512 0.01 . 1 . . . . . . . . 6301 2 25 . 2 2 4 4 GLN HE22 H 1 6.903 0.01 . 1 . . . . . . . . 6301 2 26 . 2 2 4 4 GLN N N 15 118.707 0.01 . 1 . . . . . . . . 6301 2 27 . 2 2 4 4 GLN NE2 N 15 111.556 0.01 . 1 . . . . . . . . 6301 2 28 . 2 2 5 5 ALA H H 1 7.893 0.01 . 1 . . . . . . . . 6301 2 29 . 2 2 5 5 ALA HA H 1 4.150 0.01 . 1 . . . . . . . . 6301 2 30 . 2 2 5 5 ALA HB1 H 1 1.544 0.01 . 1 . . . . . . . . 6301 2 31 . 2 2 5 5 ALA HB2 H 1 1.544 0.01 . 1 . . . . . . . . 6301 2 32 . 2 2 5 5 ALA HB3 H 1 1.544 0.01 . 1 . . . . . . . . 6301 2 33 . 2 2 5 5 ALA N N 15 120.050 0.01 . 1 . . . . . . . . 6301 2 34 . 2 2 6 6 LEU H H 1 8.198 0.01 . 1 . . . . . . . . 6301 2 35 . 2 2 6 6 LEU HA H 1 4.116 0.01 . 1 . . . . . . . . 6301 2 36 . 2 2 6 6 LEU HB2 H 1 1.400 0.01 . 4 . . . . . . . . 6301 2 37 . 2 2 6 6 LEU HB3 H 1 2.059 0.01 . 2 . . . . . . . . 6301 2 38 . 2 2 6 6 LEU HG H 1 1.400 0.01 . 4 . . . . . . . . 6301 2 39 . 2 2 6 6 LEU HD11 H 1 0.934 0.01 . 2 . . . . . . . . 6301 2 40 . 2 2 6 6 LEU HD12 H 1 0.934 0.01 . 2 . . . . . . . . 6301 2 41 . 2 2 6 6 LEU HD13 H 1 0.934 0.01 . 2 . . . . . . . . 6301 2 42 . 2 2 6 6 LEU HD21 H 1 1.004 0.01 . 2 . . . . . . . . 6301 2 43 . 2 2 6 6 LEU HD22 H 1 1.004 0.01 . 2 . . . . . . . . 6301 2 44 . 2 2 6 6 LEU HD23 H 1 1.004 0.01 . 2 . . . . . . . . 6301 2 45 . 2 2 6 6 LEU N N 15 120.574 0.01 . 1 . . . . . . . . 6301 2 46 . 2 2 7 7 LYS H H 1 8.625 0.01 . 1 . . . . . . . . 6301 2 47 . 2 2 7 7 LYS HA H 1 3.899 0.01 . 1 . . . . . . . . 6301 2 48 . 2 2 7 7 LYS HB2 H 1 1.872 0.01 . 2 . . . . . . . . 6301 2 49 . 2 2 7 7 LYS HB3 H 1 2.219 0.01 . 2 . . . . . . . . 6301 2 50 . 2 2 7 7 LYS HG2 H 1 1.410 0.01 . 1 . . . . . . . . 6301 2 51 . 2 2 7 7 LYS HG3 H 1 1.410 0.01 . 1 . . . . . . . . 6301 2 52 . 2 2 7 7 LYS HD2 H 1 1.657 0.01 . 2 . . . . . . . . 6301 2 53 . 2 2 7 7 LYS HD3 H 1 1.753 0.01 . 2 . . . . . . . . 6301 2 54 . 2 2 7 7 LYS HE2 H 1 2.856 0.01 . 2 . . . . . . . . 6301 2 55 . 2 2 7 7 LYS HE3 H 1 2.931 0.01 . 2 . . . . . . . . 6301 2 56 . 2 2 7 7 LYS N N 15 119.061 0.01 . 1 . . . . . . . . 6301 2 57 . 2 2 8 8 LYS H H 1 7.782 0.01 . 1 . . . . . . . . 6301 2 58 . 2 2 8 8 LYS HA H 1 4.110 0.01 . 1 . . . . . . . . 6301 2 59 . 2 2 8 8 LYS HB2 H 1 1.965 0.01 . 1 . . . . . . . . 6301 2 60 . 2 2 8 8 LYS HB3 H 1 1.965 0.01 . 1 . . . . . . . . 6301 2 61 . 2 2 8 8 LYS HG2 H 1 1.508 0.01 . 1 . . . . . . . . 6301 2 62 . 2 2 8 8 LYS HG3 H 1 1.508 0.01 . 1 . . . . . . . . 6301 2 63 . 2 2 8 8 LYS HD2 H 1 1.671 0.01 . 2 . . . . . . . . 6301 2 64 . 2 2 8 8 LYS HD3 H 1 1.724 0.01 . 2 . . . . . . . . 6301 2 65 . 2 2 8 8 LYS HE2 H 1 3.003 0.01 . 1 . . . . . . . . 6301 2 66 . 2 2 8 8 LYS HE3 H 1 3.003 0.01 . 1 . . . . . . . . 6301 2 67 . 2 2 8 8 LYS N N 15 119.029 0.01 . 1 . . . . . . . . 6301 2 68 . 2 2 9 9 ARG H H 1 7.929 0.01 . 1 . . . . . . . . 6301 2 69 . 2 2 9 9 ARG HA H 1 4.201 0.01 . 1 . . . . . . . . 6301 2 70 . 2 2 9 9 ARG HB2 H 1 2.034 0.01 . 2 . . . . . . . . 6301 2 71 . 2 2 9 9 ARG HB3 H 1 2.138 0.01 . 2 . . . . . . . . 6301 2 72 . 2 2 9 9 ARG HG2 H 1 1.730 0.01 . 2 . . . . . . . . 6301 2 73 . 2 2 9 9 ARG HG3 H 1 1.855 0.01 . 2 . . . . . . . . 6301 2 74 . 2 2 9 9 ARG HD2 H 1 3.158 0.01 . 2 . . . . . . . . 6301 2 75 . 2 2 9 9 ARG HD3 H 1 3.313 0.01 . 2 . . . . . . . . 6301 2 76 . 2 2 9 9 ARG HE H 1 7.206 0.01 . 1 . . . . . . . . 6301 2 77 . 2 2 9 9 ARG N N 15 121.837 0.01 . 1 . . . . . . . . 6301 2 78 . 2 2 10 10 VAL H H 1 8.663 0.01 . 1 . . . . . . . . 6301 2 79 . 2 2 10 10 VAL HA H 1 3.516 0.01 . 1 . . . . . . . . 6301 2 80 . 2 2 10 10 VAL HB H 1 2.177 0.01 . 1 . . . . . . . . 6301 2 81 . 2 2 10 10 VAL HG11 H 1 0.933 0.01 . 1 . . . . . . . . 6301 2 82 . 2 2 10 10 VAL HG12 H 1 0.933 0.01 . 1 . . . . . . . . 6301 2 83 . 2 2 10 10 VAL HG13 H 1 0.933 0.01 . 1 . . . . . . . . 6301 2 84 . 2 2 10 10 VAL HG21 H 1 1.098 0.01 . 1 . . . . . . . . 6301 2 85 . 2 2 10 10 VAL HG22 H 1 1.098 0.01 . 1 . . . . . . . . 6301 2 86 . 2 2 10 10 VAL HG23 H 1 1.098 0.01 . 1 . . . . . . . . 6301 2 87 . 2 2 10 10 VAL N N 15 119.201 0.01 . 1 . . . . . . . . 6301 2 88 . 2 2 11 11 GLN H H 1 7.892 0.01 . 1 . . . . . . . . 6301 2 89 . 2 2 11 11 GLN HA H 1 3.983 0.01 . 1 . . . . . . . . 6301 2 90 . 2 2 11 11 GLN HB2 H 1 2.236 0.01 . 1 . . . . . . . . 6301 2 91 . 2 2 11 11 GLN HB3 H 1 2.236 0.01 . 1 . . . . . . . . 6301 2 92 . 2 2 11 11 GLN HG2 H 1 2.469 0.01 . 2 . . . . . . . . 6301 2 93 . 2 2 11 11 GLN HG3 H 1 2.562 0.01 . 2 . . . . . . . . 6301 2 94 . 2 2 11 11 GLN HE21 H 1 7.419 0.01 . 1 . . . . . . . . 6301 2 95 . 2 2 11 11 GLN HE22 H 1 6.850 0.01 . 1 . . . . . . . . 6301 2 96 . 2 2 11 11 GLN N N 15 117.857 0.01 . 1 . . . . . . . . 6301 2 97 . 2 2 11 11 GLN NE2 N 15 111.099 0.01 . 1 . . . . . . . . 6301 2 98 . 2 2 12 12 ALA H H 1 7.981 0.01 . 1 . . . . . . . . 6301 2 99 . 2 2 12 12 ALA HA H 1 4.278 0.01 . 1 . . . . . . . . 6301 2 100 . 2 2 12 12 ALA HB1 H 1 1.608 0.01 . 1 . . . . . . . . 6301 2 101 . 2 2 12 12 ALA HB2 H 1 1.608 0.01 . 1 . . . . . . . . 6301 2 102 . 2 2 12 12 ALA HB3 H 1 1.608 0.01 . 1 . . . . . . . . 6301 2 103 . 2 2 12 12 ALA N N 15 122.539 0.01 . 1 . . . . . . . . 6301 2 104 . 2 2 13 13 LEU H H 1 8.714 0.01 . 1 . . . . . . . . 6301 2 105 . 2 2 13 13 LEU HA H 1 4.044 0.01 . 1 . . . . . . . . 6301 2 106 . 2 2 13 13 LEU HB2 H 1 1.351 0.01 . 4 . . . . . . . . 6301 2 107 . 2 2 13 13 LEU HB3 H 1 2.187 0.01 . 2 . . . . . . . . 6301 2 108 . 2 2 13 13 LEU HG H 1 1.351 0.01 . 4 . . . . . . . . 6301 2 109 . 2 2 13 13 LEU HD11 H 1 0.940 0.01 . 2 . . . . . . . . 6301 2 110 . 2 2 13 13 LEU HD12 H 1 0.940 0.01 . 2 . . . . . . . . 6301 2 111 . 2 2 13 13 LEU HD13 H 1 0.940 0.01 . 2 . . . . . . . . 6301 2 112 . 2 2 13 13 LEU HD21 H 1 1.077 0.01 . 2 . . . . . . . . 6301 2 113 . 2 2 13 13 LEU HD22 H 1 1.077 0.01 . 2 . . . . . . . . 6301 2 114 . 2 2 13 13 LEU HD23 H 1 1.077 0.01 . 2 . . . . . . . . 6301 2 115 . 2 2 13 13 LEU N N 15 120.673 0.01 . 1 . . . . . . . . 6301 2 116 . 2 2 14 14 LYS H H 1 9.003 0.01 . 1 . . . . . . . . 6301 2 117 . 2 2 14 14 LYS HA H 1 3.988 0.01 . 1 . . . . . . . . 6301 2 118 . 2 2 14 14 LYS HB2 H 1 1.905 0.01 . 2 . . . . . . . . 6301 2 119 . 2 2 14 14 LYS HB3 H 1 1.967 0.01 . 2 . . . . . . . . 6301 2 120 . 2 2 14 14 LYS HG2 H 1 1.446 0.01 . 1 . . . . . . . . 6301 2 121 . 2 2 14 14 LYS HG3 H 1 1.446 0.01 . 1 . . . . . . . . 6301 2 122 . 2 2 14 14 LYS HD2 H 1 1.667 0.01 . 2 . . . . . . . . 6301 2 123 . 2 2 14 14 LYS HD3 H 1 1.743 0.01 . 2 . . . . . . . . 6301 2 124 . 2 2 14 14 LYS HE2 H 1 2.892 0.01 . 2 . . . . . . . . 6301 2 125 . 2 2 14 14 LYS HE3 H 1 2.947 0.01 . 2 . . . . . . . . 6301 2 126 . 2 2 14 14 LYS N N 15 121.520 0.01 . 1 . . . . . . . . 6301 2 127 . 2 2 15 15 ALA H H 1 7.872 0.01 . 1 . . . . . . . . 6301 2 128 . 2 2 15 15 ALA HA H 1 4.317 0.01 . 1 . . . . . . . . 6301 2 129 . 2 2 15 15 ALA HB1 H 1 1.604 0.01 . 1 . . . . . . . . 6301 2 130 . 2 2 15 15 ALA HB2 H 1 1.604 0.01 . 1 . . . . . . . . 6301 2 131 . 2 2 15 15 ALA HB3 H 1 1.604 0.01 . 1 . . . . . . . . 6301 2 132 . 2 2 15 15 ALA N N 15 122.532 0.01 . 1 . . . . . . . . 6301 2 133 . 2 2 16 16 ARG H H 1 7.897 0.01 . 1 . . . . . . . . 6301 2 134 . 2 2 16 16 ARG HA H 1 4.226 0.01 . 1 . . . . . . . . 6301 2 135 . 2 2 16 16 ARG HB2 H 1 1.987 0.01 . 1 . . . . . . . . 6301 2 136 . 2 2 16 16 ARG HB3 H 1 1.987 0.01 . 1 . . . . . . . . 6301 2 137 . 2 2 16 16 ARG HG2 H 1 1.769 0.01 . 1 . . . . . . . . 6301 2 138 . 2 2 16 16 ARG HG3 H 1 1.769 0.01 . 1 . . . . . . . . 6301 2 139 . 2 2 16 16 ARG HD2 H 1 3.191 0.01 . 2 . . . . . . . . 6301 2 140 . 2 2 16 16 ARG HD3 H 1 3.338 0.01 . 2 . . . . . . . . 6301 2 141 . 2 2 16 16 ARG HE H 1 7.426 0.01 . 1 . . . . . . . . 6301 2 142 . 2 2 16 16 ARG N N 15 121.501 0.01 . 1 . . . . . . . . 6301 2 143 . 2 2 17 17 ASN H H 1 8.550 0.01 . 1 . . . . . . . . 6301 2 144 . 2 2 17 17 ASN HA H 1 4.306 0.01 . 1 . . . . . . . . 6301 2 145 . 2 2 17 17 ASN HB2 H 1 3.440 0.01 . 1 . . . . . . . . 6301 2 146 . 2 2 17 17 ASN HB3 H 1 2.847 0.01 . 1 . . . . . . . . 6301 2 147 . 2 2 17 17 ASN HD21 H 1 7.926 0.01 . 1 . . . . . . . . 6301 2 148 . 2 2 17 17 ASN HD22 H 1 7.727 0.01 . 1 . . . . . . . . 6301 2 149 . 2 2 17 17 ASN N N 15 119.687 0.01 . 1 . . . . . . . . 6301 2 150 . 2 2 17 17 ASN ND2 N 15 110.597 0.01 . 1 . . . . . . . . 6301 2 151 . 2 2 18 18 TYR H H 1 8.299 0.01 . 1 . . . . . . . . 6301 2 152 . 2 2 18 18 TYR HA H 1 4.180 0.01 . 1 . . . . . . . . 6301 2 153 . 2 2 18 18 TYR HB2 H 1 3.163 0.01 . 2 . . . . . . . . 6301 2 154 . 2 2 18 18 TYR HB3 H 1 3.299 0.01 . 2 . . . . . . . . 6301 2 155 . 2 2 18 18 TYR HD1 H 1 7.208 0.01 . 1 . . . . . . . . 6301 2 156 . 2 2 18 18 TYR HD2 H 1 7.208 0.01 . 1 . . . . . . . . 6301 2 157 . 2 2 18 18 TYR HE1 H 1 6.831 0.01 . 1 . . . . . . . . 6301 2 158 . 2 2 18 18 TYR HE2 H 1 6.831 0.01 . 1 . . . . . . . . 6301 2 159 . 2 2 18 18 TYR N N 15 118.061 0.01 . 1 . . . . . . . . 6301 2 160 . 2 2 19 19 ALA H H 1 7.849 0.01 . 1 . . . . . . . . 6301 2 161 . 2 2 19 19 ALA HA H 1 4.121 0.01 . 1 . . . . . . . . 6301 2 162 . 2 2 19 19 ALA HB1 H 1 1.631 0.01 . 1 . . . . . . . . 6301 2 163 . 2 2 19 19 ALA HB2 H 1 1.631 0.01 . 1 . . . . . . . . 6301 2 164 . 2 2 19 19 ALA HB3 H 1 1.631 0.01 . 1 . . . . . . . . 6301 2 165 . 2 2 19 19 ALA N N 15 121.372 0.01 . 1 . . . . . . . . 6301 2 166 . 2 2 20 20 LEU H H 1 8.739 0.01 . 1 . . . . . . . . 6301 2 167 . 2 2 20 20 LEU HA H 1 4.022 0.01 . 1 . . . . . . . . 6301 2 168 . 2 2 20 20 LEU HB2 H 1 1.303 0.01 . 4 . . . . . . . . 6301 2 169 . 2 2 20 20 LEU HB3 H 1 2.131 0.01 . 2 . . . . . . . . 6301 2 170 . 2 2 20 20 LEU HG H 1 1.794 0.01 . 4 . . . . . . . . 6301 2 171 . 2 2 20 20 LEU HD11 H 1 0.840 0.01 . 2 . . . . . . . . 6301 2 172 . 2 2 20 20 LEU HD12 H 1 0.840 0.01 . 2 . . . . . . . . 6301 2 173 . 2 2 20 20 LEU HD13 H 1 0.840 0.01 . 2 . . . . . . . . 6301 2 174 . 2 2 20 20 LEU HD21 H 1 0.987 0.01 . 2 . . . . . . . . 6301 2 175 . 2 2 20 20 LEU HD22 H 1 0.987 0.01 . 2 . . . . . . . . 6301 2 176 . 2 2 20 20 LEU HD23 H 1 0.987 0.01 . 2 . . . . . . . . 6301 2 177 . 2 2 20 20 LEU N N 15 120.204 0.01 . 1 . . . . . . . . 6301 2 178 . 2 2 21 21 LYS H H 1 8.392 0.01 . 1 . . . . . . . . 6301 2 179 . 2 2 21 21 LYS HA H 1 3.841 0.01 . 1 . . . . . . . . 6301 2 180 . 2 2 21 21 LYS HB2 H 1 1.762 0.01 . 2 . . . . . . . . 6301 2 181 . 2 2 21 21 LYS HB3 H 1 1.887 0.01 . 2 . . . . . . . . 6301 2 182 . 2 2 21 21 LYS HG2 H 1 1.340 0.01 . 1 . . . . . . . . 6301 2 183 . 2 2 21 21 LYS HG3 H 1 1.340 0.01 . 1 . . . . . . . . 6301 2 184 . 2 2 21 21 LYS HD2 H 1 1.565 0.01 . 2 . . . . . . . . 6301 2 185 . 2 2 21 21 LYS HD3 H 1 1.666 0.01 . 2 . . . . . . . . 6301 2 186 . 2 2 21 21 LYS HE2 H 1 2.923 0.01 . 2 . . . . . . . . 6301 2 187 . 2 2 21 21 LYS HE3 H 1 2.982 0.01 . 2 . . . . . . . . 6301 2 188 . 2 2 21 21 LYS N N 15 119.487 0.01 . 1 . . . . . . . . 6301 2 189 . 2 2 22 22 GLN H H 1 7.967 0.01 . 1 . . . . . . . . 6301 2 190 . 2 2 22 22 GLN HA H 1 3.936 0.01 . 1 . . . . . . . . 6301 2 191 . 2 2 22 22 GLN HB2 H 1 2.065 0.01 . 2 . . . . . . . . 6301 2 192 . 2 2 22 22 GLN HB3 H 1 2.202 0.01 . 2 . . . . . . . . 6301 2 193 . 2 2 22 22 GLN HG2 H 1 2.506 0.01 . 1 . . . . . . . . 6301 2 194 . 2 2 22 22 GLN HG3 H 1 2.506 0.01 . 1 . . . . . . . . 6301 2 195 . 2 2 22 22 GLN HE21 H 1 6.919 0.01 . 1 . . . . . . . . 6301 2 196 . 2 2 22 22 GLN HE22 H 1 6.736 0.01 . 1 . . . . . . . . 6301 2 197 . 2 2 22 22 GLN N N 15 117.635 0.01 . 1 . . . . . . . . 6301 2 198 . 2 2 22 22 GLN NE2 N 15 112.084 0.01 . 1 . . . . . . . . 6301 2 199 . 2 2 23 23 LYS H H 1 7.889 0.01 . 1 . . . . . . . . 6301 2 200 . 2 2 23 23 LYS HA H 1 4.145 0.01 . 1 . . . . . . . . 6301 2 201 . 2 2 23 23 LYS HB2 H 1 2.003 0.01 . 1 . . . . . . . . 6301 2 202 . 2 2 23 23 LYS HB3 H 1 2.003 0.01 . 1 . . . . . . . . 6301 2 203 . 2 2 23 23 LYS HG2 H 1 1.458 0.01 . 2 . . . . . . . . 6301 2 204 . 2 2 23 23 LYS HG3 H 1 1.547 0.01 . 2 . . . . . . . . 6301 2 205 . 2 2 23 23 LYS HD2 H 1 1.657 0.01 . 2 . . . . . . . . 6301 2 206 . 2 2 23 23 LYS HD3 H 1 1.728 0.01 . 2 . . . . . . . . 6301 2 207 . 2 2 23 23 LYS HE2 H 1 2.935 0.01 . 1 . . . . . . . . 6301 2 208 . 2 2 23 23 LYS HE3 H 1 2.935 0.01 . 1 . . . . . . . . 6301 2 209 . 2 2 23 23 LYS N N 15 122.133 0.01 . 1 . . . . . . . . 6301 2 210 . 2 2 24 24 VAL H H 1 8.472 0.01 . 1 . . . . . . . . 6301 2 211 . 2 2 24 24 VAL HA H 1 3.473 0.01 . 1 . . . . . . . . 6301 2 212 . 2 2 24 24 VAL HB H 1 2.056 0.01 . 1 . . . . . . . . 6301 2 213 . 2 2 24 24 VAL HG11 H 1 0.885 0.01 . 1 . . . . . . . . 6301 2 214 . 2 2 24 24 VAL HG12 H 1 0.885 0.01 . 1 . . . . . . . . 6301 2 215 . 2 2 24 24 VAL HG13 H 1 0.885 0.01 . 1 . . . . . . . . 6301 2 216 . 2 2 24 24 VAL HG21 H 1 1.020 0.01 . 1 . . . . . . . . 6301 2 217 . 2 2 24 24 VAL HG22 H 1 1.020 0.01 . 1 . . . . . . . . 6301 2 218 . 2 2 24 24 VAL HG23 H 1 1.020 0.01 . 1 . . . . . . . . 6301 2 219 . 2 2 24 24 VAL N N 15 118.222 0.01 . 1 . . . . . . . . 6301 2 220 . 2 2 25 25 GLN H H 1 7.684 0.01 . 1 . . . . . . . . 6301 2 221 . 2 2 25 25 GLN HA H 1 3.942 0.01 . 1 . . . . . . . . 6301 2 222 . 2 2 25 25 GLN HB2 H 1 2.136 0.01 . 1 . . . . . . . . 6301 2 223 . 2 2 25 25 GLN HB3 H 1 2.136 0.01 . 1 . . . . . . . . 6301 2 224 . 2 2 25 25 GLN HG2 H 1 2.422 0.01 . 2 . . . . . . . . 6301 2 225 . 2 2 25 25 GLN HG3 H 1 2.460 0.01 . 2 . . . . . . . . 6301 2 226 . 2 2 25 25 GLN HE21 H 1 7.362 0.01 . 1 . . . . . . . . 6301 2 227 . 2 2 25 25 GLN HE22 H 1 6.783 0.01 . 1 . . . . . . . . 6301 2 228 . 2 2 25 25 GLN N N 15 116.829 0.01 . 1 . . . . . . . . 6301 2 229 . 2 2 25 25 GLN NE2 N 15 110.951 0.01 . 1 . . . . . . . . 6301 2 230 . 2 2 26 26 ALA H H 1 7.802 0.01 . 1 . . . . . . . . 6301 2 231 . 2 2 26 26 ALA HA H 1 4.198 0.01 . 1 . . . . . . . . 6301 2 232 . 2 2 26 26 ALA HB1 H 1 1.553 0.01 . 1 . . . . . . . . 6301 2 233 . 2 2 26 26 ALA HB2 H 1 1.553 0.01 . 1 . . . . . . . . 6301 2 234 . 2 2 26 26 ALA HB3 H 1 1.553 0.01 . 1 . . . . . . . . 6301 2 235 . 2 2 26 26 ALA N N 15 121.018 0.01 . 1 . . . . . . . . 6301 2 236 . 2 2 27 27 LEU H H 1 8.166 0.01 . 1 . . . . . . . . 6301 2 237 . 2 2 27 27 LEU HA H 1 4.168 0.01 . 1 . . . . . . . . 6301 2 238 . 2 2 27 27 LEU HB2 H 1 1.418 0.01 . 4 . . . . . . . . 6301 2 239 . 2 2 27 27 LEU HB3 H 1 1.964 0.01 . 2 . . . . . . . . 6301 2 240 . 2 2 27 27 LEU HG H 1 1.444 0.01 . 4 . . . . . . . . 6301 2 241 . 2 2 27 27 LEU HD11 H 1 0.905 0.01 . 2 . . . . . . . . 6301 2 242 . 2 2 27 27 LEU HD12 H 1 0.905 0.01 . 2 . . . . . . . . 6301 2 243 . 2 2 27 27 LEU HD13 H 1 0.905 0.01 . 2 . . . . . . . . 6301 2 244 . 2 2 27 27 LEU HD21 H 1 1.008 0.01 . 2 . . . . . . . . 6301 2 245 . 2 2 27 27 LEU HD22 H 1 1.008 0.01 . 2 . . . . . . . . 6301 2 246 . 2 2 27 27 LEU HD23 H 1 1.008 0.01 . 2 . . . . . . . . 6301 2 247 . 2 2 27 27 LEU N N 15 118.206 0.01 . 1 . . . . . . . . 6301 2 248 . 2 2 28 28 ARG H H 1 8.144 0.01 . 1 . . . . . . . . 6301 2 249 . 2 2 28 28 ARG HA H 1 4.126 0.01 . 1 . . . . . . . . 6301 2 250 . 2 2 28 28 ARG HB2 H 1 1.778 0.01 . 2 . . . . . . . . 6301 2 251 . 2 2 28 28 ARG HB3 H 1 1.855 0.01 . 2 . . . . . . . . 6301 2 252 . 2 2 28 28 ARG HG2 H 1 1.605 0.01 . 1 . . . . . . . . 6301 2 253 . 2 2 28 28 ARG HG3 H 1 1.605 0.01 . 1 . . . . . . . . 6301 2 254 . 2 2 28 28 ARG HD2 H 1 3.036 0.01 . 2 . . . . . . . . 6301 2 255 . 2 2 28 28 ARG HD3 H 1 3.138 0.01 . 2 . . . . . . . . 6301 2 256 . 2 2 28 28 ARG HE H 1 7.187 0.01 . 1 . . . . . . . . 6301 2 257 . 2 2 28 28 ARG N N 15 118.047 0.01 . 1 . . . . . . . . 6301 2 258 . 2 2 29 29 HIS H H 1 7.848 0.01 . 1 . . . . . . . . 6301 2 259 . 2 2 29 29 HIS HA H 1 4.661 0.01 . 1 . . . . . . . . 6301 2 260 . 2 2 29 29 HIS HB2 H 1 3.231 0.01 . 2 . . . . . . . . 6301 2 261 . 2 2 29 29 HIS HB3 H 1 3.375 0.01 . 2 . . . . . . . . 6301 2 262 . 2 2 29 29 HIS HD2 H 1 7.305 0.01 . 1 . . . . . . . . 6301 2 263 . 2 2 29 29 HIS HE1 H 1 8.458 0.01 . 1 . . . . . . . . 6301 2 264 . 2 2 29 29 HIS N N 15 117.139 0.01 . 1 . . . . . . . . 6301 2 265 . 2 2 30 30 LYS H H 1 7.962 0.01 . 1 . . . . . . . . 6301 2 266 . 2 2 30 30 LYS HA H 1 4.314 0.01 . 1 . . . . . . . . 6301 2 267 . 2 2 30 30 LYS HB2 H 1 1.878 0.01 . 2 . . . . . . . . 6301 2 268 . 2 2 30 30 LYS HB3 H 1 1.936 0.01 . 2 . . . . . . . . 6301 2 269 . 2 2 30 30 LYS HG2 H 1 1.486 0.01 . 2 . . . . . . . . 6301 2 270 . 2 2 30 30 LYS HG3 H 1 1.514 0.01 . 2 . . . . . . . . 6301 2 271 . 2 2 30 30 LYS HD2 H 1 1.724 0.01 . 1 . . . . . . . . 6301 2 272 . 2 2 30 30 LYS HD3 H 1 1.724 0.01 . 1 . . . . . . . . 6301 2 273 . 2 2 30 30 LYS HE2 H 1 3.042 0.01 . 1 . . . . . . . . 6301 2 274 . 2 2 30 30 LYS HE3 H 1 3.042 0.01 . 1 . . . . . . . . 6301 2 275 . 2 2 30 30 LYS N N 15 120.929 0.01 . 1 . . . . . . . . 6301 2 276 . 2 2 31 31 GLY H H 1 8.280 0.01 . 1 . . . . . . . . 6301 2 277 . 2 2 31 31 GLY HA2 H 1 3.943 0.01 . 1 . . . . . . . . 6301 2 278 . 2 2 31 31 GLY HA3 H 1 3.943 0.01 . 1 . . . . . . . . 6301 2 279 . 2 2 32 32 NH2 HT1 H 1 7.055 0.01 . 1 . . . . . . . . 6301 2 280 . 2 2 32 32 NH2 HT2 H 1 7.400 0.01 . 1 . . . . . . . . 6301 2 281 . 2 2 32 32 NH2 N N 15 109.836 0.01 . 1 . . . . . . . . 6301 2 282 . 2 2 32 32 NH2 NT N 15 106.625 0.01 . 1 . . . . . . . . 6301 2 stop_ save_