################################### # 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 19672 _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 '3D HNCA' . . . 19672 1 5 '2D 1H-15N HSQC' . . . 19672 1 6 '3D 1H-15N NOESY' . . . 19672 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 TRP H H 1 8.557 0.03 . 1 . . . . 1 TRP H . 19672 1 2 . 1 1 1 1 TRP HA H 1 4.670 0.01 . 1 . . . . 1 TRP HA . 19672 1 3 . 1 1 1 1 TRP CA C 13 56.03 0.03 . 1 . . . . 1 TRP CA . 19672 1 4 . 1 1 1 1 TRP N N 15 123.64 0.2 . 1 . . . . 1 TRP N . 19672 1 5 . 1 1 2 2 VAL H H 1 8.443 0.02 . 1 . . . . 2 VAL H . 19672 1 6 . 1 1 2 2 VAL HA H 1 4.460 0.001 . 1 . . . . 2 VAL HA . 19672 1 7 . 1 1 2 2 VAL CA C 13 62.44 0.00 . 1 . . . . 2 VAL CA . 19672 1 8 . 1 1 2 2 VAL N N 15 123.95 0.03 . 1 . . . . 2 VAL N . 19672 1 9 . 1 1 3 3 THR H H 1 8.529 0.002 . 1 . . . . 3 THR H . 19672 1 10 . 1 1 3 3 THR HA H 1 4.223 0.04 . 1 . . . . 3 THR HA . 19672 1 11 . 1 1 3 3 THR CA C 13 62.39 0.013 . 1 . . . . 3 THR CA . 19672 1 12 . 1 1 3 3 THR N N 15 125.904 0.013 . 1 . . . . 3 THR N . 19672 1 13 . 1 1 4 4 VAL H H 1 8.323 0.035 . 1 . . . . 4 VAL H . 19672 1 14 . 1 1 4 4 VAL HA H 1 4.08 0.000 . 1 . . . . 4 VAL HA . 19672 1 15 . 1 1 4 4 VAL CA C 13 62.41 0.030 . 1 . . . . 4 VAL CA . 19672 1 16 . 1 1 4 4 VAL N N 15 123.52 0.3 . 1 . . . . 4 VAL N . 19672 1 17 . 1 1 5 5 GLN H H 1 8.620 0.000 . 1 . . . . 5 GLN H . 19672 1 18 . 1 1 5 5 GLN HA H 1 4.373 0.001 . 1 . . . . 5 GLN HA . 19672 1 19 . 1 1 5 5 GLN CA C 13 55.811 0.000 . 1 . . . . 5 GLN CA . 19672 1 20 . 1 1 5 5 GLN N N 15 126.165 0.003 . 1 . . . . 5 GLN N . 19672 1 21 . 1 1 6 6 ARG CA C 13 54.7 0.127 . 1 . . . . 6 ARG CA . 19672 1 22 . 1 1 7 7 THR H H 1 8.542 0.01 . 1 . . . . 7 THR H . 19672 1 23 . 1 1 7 7 THR HA H 1 4.49 0.000 . 1 . . . . 7 THR HA . 19672 1 24 . 1 1 7 7 THR CA C 13 62.93 0.010 . 1 . . . . 7 THR CA . 19672 1 25 . 1 1 7 7 THR N N 15 117.54 0.02 . 1 . . . . 7 THR N . 19672 1 26 . 1 1 8 8 GLU H H 1 8.670 0.031 . 1 . . . . 8 GLU H . 19672 1 27 . 1 1 8 8 GLU HA H 1 4.4 0.000 . 1 . . . . 8 GLU HA . 19672 1 28 . 1 1 8 8 GLU CA C 13 56.48 0.054 . 1 . . . . 8 GLU CA . 19672 1 29 . 1 1 8 8 GLU N N 15 124.94 0.270 . 1 . . . . 8 GLU N . 19672 1 30 . 1 1 9 9 ALA H H 1 8.472 0.03 . 1 . . . . 9 ALA H . 19672 1 31 . 1 1 9 9 ALA HA H 1 4.37 0.000 . 1 . . . . 9 ALA HA . 19672 1 32 . 1 1 9 9 ALA CA C 13 52.62 0.007 . 1 . . . . 9 ALA CA . 19672 1 33 . 1 1 9 9 ALA N N 15 126.5 0.4 . 1 . . . . 9 ALA N . 19672 1 34 . 1 1 10 10 ALA H H 1 8.360 0.040 . 1 . . . . 10 ALA H . 19672 1 35 . 1 1 10 10 ALA HA H 1 4.35 0.000 . 1 . . . . 10 ALA HA . 19672 1 36 . 1 1 10 10 ALA CA C 13 52.64 0.035 . 1 . . . . 10 ALA CA . 19672 1 37 . 1 1 10 10 ALA N N 15 124.64 0.310 . 1 . . . . 10 ALA N . 19672 1 38 . 1 1 11 11 GLU H H 1 8.570 0.024 . 1 . . . . 11 GLU H . 19672 1 39 . 1 1 11 11 GLU HA H 1 4.38 0.000 . 1 . . . . 11 GLU HA . 19672 1 40 . 1 1 11 11 GLU CA C 13 56.05 0.024 . 1 . . . . 11 GLU CA . 19672 1 41 . 1 1 11 11 GLU N N 15 120.8 0.42 . 1 . . . . 11 GLU N . 19672 1 42 . 1 1 12 12 ARG H H 1 8.615 0.037 . 1 . . . . 12 ARG H . 19672 1 43 . 1 1 12 12 ARG HA H 1 4.45 0.000 . 1 . . . . 12 ARG HA . 19672 1 44 . 1 1 12 12 ARG CA C 13 56.09 0.015 . 1 . . . . 12 ARG CA . 19672 1 45 . 1 1 12 12 ARG N N 15 124.0 0.135 . 1 . . . . 12 ARG N . 19672 1 46 . 1 1 13 13 CYS H H 1 8.570 0.024 . 1 . . . . 13 CYS H . 19672 1 47 . 1 1 13 13 CYS HA H 1 4.38 0.000 . 1 . . . . 13 CYS HA . 19672 1 48 . 1 1 13 13 CYS CA C 13 56.03 0.07 . 1 . . . . 13 CYS CA . 19672 1 49 . 1 1 13 13 CYS N N 15 120.8 0.42 . 1 . . . . 13 CYS N . 19672 1 50 . 1 1 14 14 GLY H H 1 8.489 0.04 . 1 . . . . 14 GLY H . 19672 1 51 . 1 1 14 14 GLY HA2 H 1 4.02 0.15 . 1 . . . . 14 GLY HA2 . 19672 1 52 . 1 1 14 14 GLY HA3 H 1 4.02 0.15 . 1 . . . . 14 GLY HA3 . 19672 1 53 . 1 1 14 14 GLY CA C 13 45.37 0.05 . 1 . . . . 14 GLY CA . 19672 1 54 . 1 1 14 14 GLY N N 15 111.2 0.22 . 1 . . . . 14 GLY N . 19672 1 55 . 1 1 15 15 LEU H H 1 8.220 0.03 . 1 . . . . 15 LEU H . 19672 1 56 . 1 1 15 15 LEU HA H 1 4.38 0.000 . 1 . . . . 15 LEU HA . 19672 1 57 . 1 1 15 15 LEU CA C 13 55.13 0.000 . 1 . . . . 15 LEU CA . 19672 1 58 . 1 1 15 15 LEU N N 15 123.09 0.3 . 1 . . . . 15 LEU N . 19672 1 59 . 1 1 17 17 GLY H H 1 8.609 0.03 . 1 . . . . 17 GLY H . 19672 1 60 . 1 1 17 17 GLY HA2 H 1 4.06 0.000 . 1 . . . . 17 GLY HA2 . 19672 1 61 . 1 1 17 17 GLY HA3 H 1 4.06 0.000 . 1 . . . . 17 GLY HA3 . 19672 1 62 . 1 1 17 17 GLY CA C 13 45.24 0.03 . 1 . . . . 17 GLY CA . 19672 1 63 . 1 1 17 17 GLY N N 15 111.75 0.37 . 1 . . . . 17 GLY N . 19672 1 64 . 1 1 18 18 SER H H 1 8.358 0.029 . 1 . . . . 18 SER H . 19672 1 65 . 1 1 18 18 SER HA H 1 4.48 0.005 . 1 . . . . 18 SER HA . 19672 1 66 . 1 1 18 18 SER CA C 13 58.46 0.008 . 1 . . . . 18 SER CA . 19672 1 67 . 1 1 18 18 SER N N 15 116.987 0.44 . 1 . . . . 18 SER N . 19672 1 68 . 1 1 19 19 TYR H H 1 8.696 0.004 . 1 . . . . 19 TYR H . 19672 1 69 . 1 1 19 19 TYR HA H 1 4.59 0.000 . 1 . . . . 19 TYR HA . 19672 1 70 . 1 1 19 19 TYR CA C 13 58.44 0.034 . 1 . . . . 19 TYR CA . 19672 1 71 . 1 1 19 19 TYR N N 15 119.708 0.374 . 1 . . . . 19 TYR N . 19672 1 72 . 1 1 20 20 VAL H H 1 7.994 0.029 . 1 . . . . 20 VAL H . 19672 1 73 . 1 1 20 20 VAL HA H 1 4.02 0.000 . 1 . . . . 20 VAL HA . 19672 1 74 . 1 1 20 20 VAL CA C 13 61.69 0.000 . 1 . . . . 20 VAL CA . 19672 1 75 . 1 1 20 20 VAL N N 15 115.165 0.224 . 1 . . . . 20 VAL N . 19672 1 76 . 1 1 23 23 VAL CA C 13 63.15 0.080 . 1 . . . . 23 VAL CA . 19672 1 77 . 1 1 24 24 GLU H H 1 8.647 0.038 . 1 . . . . 24 GLU H . 19672 1 78 . 1 1 24 24 GLU HA H 1 4.45 0.000 . 1 . . . . 24 GLU HA . 19672 1 79 . 1 1 24 24 GLU CA C 13 56.56 0.04 . 1 . . . . 24 GLU CA . 19672 1 80 . 1 1 24 24 GLU N N 15 123.68 0.43 . 1 . . . . 24 GLU N . 19672 1 81 . 1 1 25 25 ALA H H 1 8.435 0.042 . 1 . . . . 25 ALA H . 19672 1 82 . 1 1 25 25 ALA HA H 1 4.37 0.000 . 1 . . . . 25 ALA HA . 19672 1 83 . 1 1 25 25 ALA CA C 13 52.72 0.002 . 1 . . . . 25 ALA CA . 19672 1 84 . 1 1 25 25 ALA N N 15 126.4 0.31 . 1 . . . . 25 ALA N . 19672 1 85 . 1 1 26 26 GLU H H 1 8.57 0.035 . 1 . . . . 26 GLU H . 19672 1 86 . 1 1 26 26 GLU HA H 1 4.38 0.000 . 1 . . . . 26 GLU HA . 19672 1 87 . 1 1 26 26 GLU CA C 13 56.05 0.023 . 1 . . . . 26 GLU CA . 19672 1 88 . 1 1 26 26 GLU N N 15 120.8 0.27 . 1 . . . . 26 GLU N . 19672 1 89 . 1 1 27 27 ARG H H 1 8.615 0.031 . 1 . . . . 27 ARG H . 19672 1 90 . 1 1 27 27 ARG HA H 1 4.45 0.000 . 1 . . . . 27 ARG HA . 19672 1 91 . 1 1 27 27 ARG CA C 13 56.09 0.051 . 1 . . . . 27 ARG CA . 19672 1 92 . 1 1 27 27 ARG N N 15 124.0 0.20 . 1 . . . . 27 ARG N . 19672 1 93 . 1 1 28 28 LEU H H 1 8.496 0.001 . 1 . . . . 28 LEU H . 19672 1 94 . 1 1 28 28 LEU HA H 1 4.42 0.000 . 1 . . . . 28 LEU HA . 19672 1 95 . 1 1 28 28 LEU CA C 13 55.16 0.000 . 1 . . . . 28 LEU CA . 19672 1 96 . 1 1 28 28 LEU N N 15 125.4 0.027 . 1 . . . . 28 LEU N . 19672 1 97 . 1 1 29 29 THR H H 1 8.425 0.038 . 1 . . . . 29 THR H . 19672 1 98 . 1 1 29 29 THR HA H 1 4.48 0.000 . 1 . . . . 29 THR HA . 19672 1 99 . 1 1 29 29 THR CA C 13 62.08 0.023 . 1 . . . . 29 THR CA . 19672 1 100 . 1 1 29 29 THR N N 15 117.9 0.34 . 1 . . . . 29 THR N . 19672 1 101 . 1 1 30 30 LEU H H 1 8.435 0.040 . 1 . . . . 30 LEU H . 19672 1 102 . 1 1 30 30 LEU HA H 1 4.37 0.000 . 1 . . . . 30 LEU HA . 19672 1 103 . 1 1 30 30 LEU CA C 13 55.03 0.08 . 1 . . . . 30 LEU CA . 19672 1 104 . 1 1 30 30 LEU N N 15 126.62 0.032 . 1 . . . . 30 LEU N . 19672 1 105 . 1 1 31 31 LEU H H 1 8.465 0.039 . 1 . . . . 31 LEU H . 19672 1 106 . 1 1 31 31 LEU HA H 1 4.42 0.02 . 1 . . . . 31 LEU HA . 19672 1 107 . 1 1 31 31 LEU CA C 13 55.07 0.000 . 1 . . . . 31 LEU CA . 19672 1 108 . 1 1 31 31 LEU N N 15 124.97 0.38 . 1 . . . . 31 LEU N . 19672 1 109 . 1 1 32 32 THR H H 1 8.358 0.029 . 1 . . . . 32 THR H . 19672 1 110 . 1 1 32 32 THR HA H 1 4.48 0.000 . 1 . . . . 32 THR HA . 19672 1 111 . 1 1 32 32 THR CA C 13 61.72 0.31 . 1 . . . . 32 THR CA . 19672 1 112 . 1 1 32 32 THR N N 15 116.987 0.44 . 1 . . . . 32 THR N . 19672 1 113 . 1 1 33 33 VAL H H 1 8.323 0.036 . 1 . . . . 33 VAL H . 19672 1 114 . 1 1 33 33 VAL HA H 1 4.08 0.000 . 1 . . . . 33 VAL HA . 19672 1 115 . 1 1 33 33 VAL CA C 13 62.41 0.038 . 1 . . . . 33 VAL CA . 19672 1 116 . 1 1 33 33 VAL N N 15 123.52 0.320 . 1 . . . . 33 VAL N . 19672 1 117 . 1 1 34 34 GLY H H 1 8.556 0.037 . 1 . . . . 34 GLY H . 19672 1 118 . 1 1 34 34 GLY HA2 H 1 4.03 0.08 . 1 . . . . 34 GLY HA2 . 19672 1 119 . 1 1 34 34 GLY HA3 H 1 4.03 0.08 . 1 . . . . 34 GLY HA3 . 19672 1 120 . 1 1 34 34 GLY CA C 13 45.17 0.045 . 1 . . . . 34 GLY CA . 19672 1 121 . 1 1 34 34 GLY N N 15 113.76 0.46 . 1 . . . . 34 GLY N . 19672 1 122 . 1 1 35 35 ALA H H 1 8.3 0.038 . 1 . . . . 35 ALA H . 19672 1 123 . 1 1 35 35 ALA HA H 1 4.37 0.000 . 1 . . . . 35 ALA HA . 19672 1 124 . 1 1 35 35 ALA CA C 13 52.72 0.042 . 1 . . . . 35 ALA CA . 19672 1 125 . 1 1 35 35 ALA N N 15 125.04 0.29 . 1 . . . . 35 ALA N . 19672 1 126 . 1 1 36 36 GLN H H 1 8.57 0.037 . 1 . . . . 36 GLN H . 19672 1 127 . 1 1 36 36 GLN HA H 1 4.38 0.000 . 1 . . . . 36 GLN HA . 19672 1 128 . 1 1 36 36 GLN CA C 13 56.05 0.039 . 1 . . . . 36 GLN CA . 19672 1 129 . 1 1 36 36 GLN N N 15 120.8 0.27 . 1 . . . . 36 GLN N . 19672 1 130 . 1 1 37 37 SER H H 1 8.454 0.037 . 1 . . . . 37 SER H . 19672 1 131 . 1 1 37 37 SER HA H 1 4.42 0.000 . 1 . . . . 37 SER HA . 19672 1 132 . 1 1 37 37 SER CA C 13 58.57 0.25 . 1 . . . . 37 SER CA . 19672 1 133 . 1 1 37 37 SER N N 15 118.28 0.26 . 1 . . . . 37 SER N . 19672 1 134 . 1 1 38 38 GLN H H 1 8.557 0.037 . 1 . . . . 38 GLN H . 19672 1 135 . 1 1 38 38 GLN HA H 1 4.46 0.014 . 1 . . . . 38 GLN HA . 19672 1 136 . 1 1 38 38 GLN CA C 13 55.89 0.069 . 1 . . . . 38 GLN CA . 19672 1 137 . 1 1 38 38 GLN N N 15 123.64 0.35 . 1 . . . . 38 GLN N . 19672 1 138 . 1 1 39 39 ILE H H 1 8.383 0.036 . 1 . . . . 39 ILE H . 19672 1 139 . 1 1 39 39 ILE HA H 1 4.16 0.017 . 1 . . . . 39 ILE HA . 19672 1 140 . 1 1 39 39 ILE CA C 13 61.17 0.07 . 1 . . . . 39 ILE CA . 19672 1 141 . 1 1 39 39 ILE N N 15 124.05 0.27 . 1 . . . . 39 ILE N . 19672 1 142 . 1 1 40 40 LEU H H 1 8.491 0.039 . 1 . . . . 40 LEU H . 19672 1 143 . 1 1 40 40 LEU HA H 1 4.47 0.000 . 1 . . . . 40 LEU HA . 19672 1 144 . 1 1 40 40 LEU CA C 13 54.78 0.056 . 1 . . . . 40 LEU CA . 19672 1 145 . 1 1 40 40 LEU N N 15 128.57 0.44 . 1 . . . . 40 LEU N . 19672 1 146 . 1 1 42 42 PRO CA C 13 62.12 0.009 . 1 . . . . 42 PRO CA . 19672 1 147 . 1 1 43 43 LEU H H 1 8.418 0.028 . 1 . . . . 43 LEU H . 19672 1 148 . 1 1 43 43 LEU HA H 1 4.34 0.000 . 1 . . . . 43 LEU HA . 19672 1 149 . 1 1 43 43 LEU CA C 13 55.06 0.3 . 1 . . . . 43 LEU CA . 19672 1 150 . 1 1 43 43 LEU N N 15 128.26 0.175 . 1 . . . . 43 LEU N . 19672 1 151 . 1 1 44 44 LEU H H 1 8.632 0.03 . 1 . . . . 44 LEU H . 19672 1 152 . 1 1 44 44 LEU HA H 1 4.4 0.000 . 1 . . . . 44 LEU HA . 19672 1 153 . 1 1 44 44 LEU CA C 13 55.03 0.045 . 1 . . . . 44 LEU CA . 19672 1 154 . 1 1 44 44 LEU N N 15 125.2 0.45 . 1 . . . . 44 LEU N . 19672 1 155 . 1 1 45 45 SER H H 1 8.275 0.02 . 1 . . . . 45 SER H . 19672 1 156 . 1 1 45 45 SER HA H 1 4.42 0.000 . 1 . . . . 45 SER HA . 19672 1 157 . 1 1 45 45 SER CA C 13 58.06 0.034 . 1 . . . . 45 SER CA . 19672 1 158 . 1 1 45 45 SER N N 15 117.56 0.48 . 1 . . . . 45 SER N . 19672 1 159 . 1 1 46 46 TRP H H 1 8.43 0.031 . 1 . . . . 46 TRP H . 19672 1 160 . 1 1 46 46 TRP HA H 1 4.460 0.001 . 1 . . . . 46 TRP HA . 19672 1 161 . 1 1 46 46 TRP CA C 13 58.04 0.02 . 1 . . . . 46 TRP CA . 19672 1 162 . 1 1 46 46 TRP N N 15 123.97 0.27 . 1 . . . . 46 TRP N . 19672 1 163 . 1 1 47 47 PRO CA C 13 63.43 0.08 . 1 . . . . 47 PRO CA . 19672 1 164 . 1 1 48 48 TYR H H 1 7.964 0.037 . 1 . . . . 48 TYR H . 19672 1 165 . 1 1 48 48 TYR HA H 1 4.47 0.013 . 1 . . . . 48 TYR HA . 19672 1 166 . 1 1 48 48 TYR CA C 13 58.14 0.027 . 1 . . . . 48 TYR CA . 19672 1 167 . 1 1 48 48 TYR N N 15 121.16 0.175 . 1 . . . . 48 TYR N . 19672 1 168 . 1 1 49 49 THR H H 1 8.175 0.03 . 1 . . . . 49 THR H . 19672 1 169 . 1 1 49 49 THR HA H 1 4.37 0.000 . 1 . . . . 49 THR HA . 19672 1 170 . 1 1 49 49 THR CA C 13 62.17 0.04 . 1 . . . . 49 THR CA . 19672 1 171 . 1 1 49 49 THR N N 15 116.85 0.41 . 1 . . . . 49 THR N . 19672 1 172 . 1 1 50 50 LEU H H 1 8.268 0.03 . 1 . . . . 50 LEU H . 19672 1 173 . 1 1 50 50 LEU HA H 1 4.35 0.000 . 1 . . . . 50 LEU HA . 19672 1 174 . 1 1 50 50 LEU CA C 13 55.15 0.029 . 1 . . . . 50 LEU CA . 19672 1 175 . 1 1 50 50 LEU N N 15 126.2 0.113 . 1 . . . . 50 LEU N . 19672 1 176 . 1 1 51 51 LEU H H 1 8.526 0.030 . 1 . . . . 51 LEU H . 19672 1 177 . 1 1 51 51 LEU HA H 1 4.42 0.000 . 1 . . . . 51 LEU HA . 19672 1 178 . 1 1 51 51 LEU CA C 13 55.09 0.000 . 1 . . . . 51 LEU CA . 19672 1 179 . 1 1 51 51 LEU N N 15 125.12 0.206 . 1 . . . . 51 LEU N . 19672 1 180 . 1 1 52 52 ARG H H 1 8.75 0.023 . 1 . . . . 52 ARG H . 19672 1 181 . 1 1 52 52 ARG HA H 1 4.49 0.000 . 1 . . . . 52 ARG HA . 19672 1 182 . 1 1 52 52 ARG CA C 13 55.9 0.09 . 1 . . . . 52 ARG CA . 19672 1 183 . 1 1 52 52 ARG N N 15 122.25 0.016 . 1 . . . . 52 ARG N . 19672 1 184 . 1 1 53 53 ARG H H 1 8.75 0.023 . 1 . . . . 53 ARG H . 19672 1 185 . 1 1 53 53 ARG HA H 1 4.49 0.000 . 1 . . . . 53 ARG HA . 19672 1 186 . 1 1 53 53 ARG CA C 13 55.9 0.052 . 1 . . . . 53 ARG CA . 19672 1 187 . 1 1 53 53 ARG N N 15 122.25 0.016 . 1 . . . . 53 ARG N . 19672 1 188 . 1 1 54 54 TYR H H 1 8.315 0.037 . 1 . . . . 54 TYR H . 19672 1 189 . 1 1 54 54 TYR HA H 1 4.66 0.002 . 1 . . . . 54 TYR HA . 19672 1 190 . 1 1 54 54 TYR CA C 13 57.69 0.048 . 1 . . . . 54 TYR CA . 19672 1 191 . 1 1 54 54 TYR N N 15 122.6 0.265 . 1 . . . . 54 TYR N . 19672 1 192 . 1 1 55 55 GLY H H 1 8.516 0.038 . 1 . . . . 55 GLY H . 19672 1 193 . 1 1 55 55 GLY HA2 H 1 4.02 0.007 . 1 . . . . 55 GLY HA2 . 19672 1 194 . 1 1 55 55 GLY HA3 H 1 4.02 0.007 . 1 . . . . 55 GLY HA3 . 19672 1 195 . 1 1 55 55 GLY CA C 13 45.29 0.038 . 1 . . . . 55 GLY CA . 19672 1 196 . 1 1 55 55 GLY N N 15 111.74 0.130 . 1 . . . . 55 GLY N . 19672 1 197 . 1 1 56 56 ARG H H 1 8.415 0.034 . 1 . . . . 56 ARG H . 19672 1 198 . 1 1 56 56 ARG HA H 1 4.4 0.006 . 1 . . . . 56 ARG HA . 19672 1 199 . 1 1 56 56 ARG CA C 13 56.28 0.035 . 1 . . . . 56 ARG CA . 19672 1 200 . 1 1 56 56 ARG N N 15 121.86 0.241 . 1 . . . . 56 ARG N . 19672 1 201 . 1 1 57 57 ASP H H 1 8.57 0.033 . 1 . . . . 57 ASP H . 19672 1 202 . 1 1 57 57 ASP HA H 1 4.67 0.003 . 1 . . . . 57 ASP HA . 19672 1 203 . 1 1 57 57 ASP CA C 13 54.5 0.015 . 1 . . . . 57 ASP CA . 19672 1 204 . 1 1 57 57 ASP N N 15 122.43 0.335 . 1 . . . . 57 ASP N . 19672 1 205 . 1 1 58 58 LYS H H 1 8.41 0.035 . 1 . . . . 58 LYS H . 19672 1 206 . 1 1 58 58 LYS HA H 1 4.31 0.000 . 1 . . . . 58 LYS HA . 19672 1 207 . 1 1 58 58 LYS CA C 13 56.47 0.017 . 1 . . . . 58 LYS CA . 19672 1 208 . 1 1 58 58 LYS N N 15 122.81 0.282 . 1 . . . . 58 LYS N . 19672 1 209 . 1 1 59 59 VAL H H 1 8.323 0.037 . 1 . . . . 59 VAL H . 19672 1 210 . 1 1 59 59 VAL HA H 1 4.08 0.000 . 1 . . . . 59 VAL HA . 19672 1 211 . 1 1 59 59 VAL CA C 13 62.41 0.000 . 1 . . . . 59 VAL CA . 19672 1 212 . 1 1 59 59 VAL N N 15 123.52 0.024 . 1 . . . . 59 VAL N . 19672 1 213 . 1 1 61 61 PHE CA C 13 58.41 0.147 . 1 . . . . 61 PHE CA . 19672 1 214 . 1 1 62 62 SER H H 1 8.442 0.003 . 1 . . . . 62 SER H . 19672 1 215 . 1 1 62 62 SER HA H 1 4.69 0.000 . 1 . . . . 62 SER HA . 19672 1 216 . 1 1 62 62 SER CA C 13 57.97 0.000 . 1 . . . . 62 SER CA . 19672 1 217 . 1 1 62 62 SER N N 15 118.84 0.177 . 1 . . . . 62 SER N . 19672 1 218 . 1 1 64 64 GLU CA C 13 56.5 0.039 . 1 . . . . 64 GLU CA . 19672 1 219 . 1 1 65 65 ALA H H 1 8.347 0.033 . 1 . . . . 65 ALA H . 19672 1 220 . 1 1 65 65 ALA HA H 1 4.29 0.003 . 1 . . . . 65 ALA HA . 19672 1 221 . 1 1 65 65 ALA CA C 13 52.91 0.045 . 1 . . . . 65 ALA CA . 19672 1 222 . 1 1 65 65 ALA N N 15 126.64 0.331 . 1 . . . . 65 ALA N . 19672 1 223 . 1 1 66 66 GLY H H 1 8.443 0.035 . 1 . . . . 66 GLY H . 19672 1 224 . 1 1 66 66 GLY HA2 H 1 4.0 0.001 . 1 . . . . 66 GLY HA2 . 19672 1 225 . 1 1 66 66 GLY HA3 H 1 4.0 0.001 . 1 . . . . 66 GLY HA3 . 19672 1 226 . 1 1 66 66 GLY CA C 13 45.33 0.031 . 1 . . . . 66 GLY CA . 19672 1 227 . 1 1 66 66 GLY N N 15 108.96 0.275 . 1 . . . . 66 GLY N . 19672 1 228 . 1 1 67 67 ARG H H 1 8.2 0.025 . 1 . . . . 67 ARG H . 19672 1 229 . 1 1 67 67 ARG HA H 1 4.4 0.000 . 1 . . . . 67 ARG HA . 19672 1 230 . 1 1 67 67 ARG CA C 13 56.08 0.049 . 1 . . . . 67 ARG CA . 19672 1 231 . 1 1 67 67 ARG N N 15 121.9 0.149 . 1 . . . . 67 ARG N . 19672 1 232 . 1 1 68 68 ARG H H 1 8.696 0.041 . 1 . . . . 68 ARG H . 19672 1 233 . 1 1 68 68 ARG HA H 1 4.4 0.000 . 1 . . . . 68 ARG HA . 19672 1 234 . 1 1 68 68 ARG CA C 13 56.01 0.068 . 1 . . . . 68 ARG CA . 19672 1 235 . 1 1 68 68 ARG N N 15 123.77 0.398 . 1 . . . . 68 ARG N . 19672 1 236 . 1 1 69 69 CYS H H 1 8.727 0.039 . 1 . . . . 69 CYS H . 19672 1 237 . 1 1 69 69 CYS HA H 1 4.593 0.000 . 1 . . . . 69 CYS HA . 19672 1 238 . 1 1 69 69 CYS CA C 13 55.898 0.000 . 1 . . . . 69 CYS CA . 19672 1 239 . 1 1 69 69 CYS N N 15 119.639 0.327 . 1 . . . . 69 CYS N . 19672 1 240 . 1 1 70 70 PRO CA C 13 63.55 0.059 . 1 . . . . 70 PRO CA . 19672 1 241 . 1 1 71 71 SER H H 1 8.48 0.040 . 1 . . . . 71 SER H . 19672 1 242 . 1 1 71 71 SER HA H 1 4.51 0.000 . 1 . . . . 71 SER HA . 19672 1 243 . 1 1 71 71 SER CA C 13 58.29 0.068 . 1 . . . . 71 SER CA . 19672 1 244 . 1 1 71 71 SER N N 15 117.14 0.182 . 1 . . . . 71 SER N . 19672 1 245 . 1 1 72 72 GLY H H 1 8.352 0.030 . 1 . . . . 72 GLY H . 19672 1 246 . 1 1 72 72 GLY HA2 H 1 4.2 0.009 . 1 . . . . 72 GLY HA2 . 19672 1 247 . 1 1 72 72 GLY HA3 H 1 4.2 0.009 . 1 . . . . 72 GLY HA3 . 19672 1 248 . 1 1 72 72 GLY CA C 13 44.7 0.099 . 1 . . . . 72 GLY CA . 19672 1 249 . 1 1 72 72 GLY N N 15 111.55 0.350 . 1 . . . . 72 GLY N . 19672 1 250 . 1 1 73 73 PRO CA C 13 63.57 0.000 . 1 . . . . 73 PRO CA . 19672 1 251 . 1 1 74 74 GLY H H 1 8.6 0.037 . 1 . . . . 74 GLY H . 19672 1 252 . 1 1 74 74 GLY HA2 H 1 4.2 0.002 . 1 . . . . 74 GLY HA2 . 19672 1 253 . 1 1 74 74 GLY HA3 H 1 4.2 0.002 . 1 . . . . 74 GLY HA3 . 19672 1 254 . 1 1 74 74 GLY CA C 13 45.29 0.030 . 1 . . . . 74 GLY CA . 19672 1 255 . 1 1 74 74 GLY N N 15 110.56 0.229 . 1 . . . . 74 GLY N . 19672 1 256 . 1 1 75 75 THR H H 1 8.04 0.029 . 1 . . . . 75 THR H . 19672 1 257 . 1 1 75 75 THR HA H 1 4.37 0.005 . 1 . . . . 75 THR HA . 19672 1 258 . 1 1 75 75 THR CA C 13 61.87 0.039 . 1 . . . . 75 THR CA . 19672 1 259 . 1 1 75 75 THR N N 15 114.7 0.022 . 1 . . . . 75 THR N . 19672 1 260 . 1 1 76 76 PHE H H 1 8.478 0.038 . 1 . . . . 76 PHE H . 19672 1 261 . 1 1 76 76 PHE HA H 1 4.67 0.007 . 1 . . . . 76 PHE HA . 19672 1 262 . 1 1 76 76 PHE CA C 13 57.68 0.075 . 1 . . . . 76 PHE CA . 19672 1 263 . 1 1 76 76 PHE N N 15 124.05 0.226 . 1 . . . . 76 PHE N . 19672 1 264 . 1 1 77 77 THR H H 1 8.213 0.027 . 1 . . . . 77 THR H . 19672 1 265 . 1 1 77 77 THR HA H 1 4.38 0.000 . 1 . . . . 77 THR HA . 19672 1 266 . 1 1 77 77 THR CA C 13 61.58 0.147 . 1 . . . . 77 THR CA . 19672 1 267 . 1 1 77 77 THR N N 15 117.76 0.378 . 1 . . . . 77 THR N . 19672 1 268 . 1 1 78 78 PHE H H 1 8.383 0.039 . 1 . . . . 78 PHE H . 19672 1 269 . 1 1 78 78 PHE HA H 1 4.43 0.014 . 1 . . . . 78 PHE HA . 19672 1 270 . 1 1 78 78 PHE CA C 13 57.86 0.070 . 1 . . . . 78 PHE CA . 19672 1 271 . 1 1 78 78 PHE N N 15 124.05 0.030 . 1 . . . . 78 PHE N . 19672 1 272 . 1 1 79 79 GLN H H 1 8.56 0.036 . 1 . . . . 79 GLN H . 19672 1 273 . 1 1 79 79 GLN HA H 1 4.46 0.000 . 1 . . . . 79 GLN HA . 19672 1 274 . 1 1 79 79 GLN CA C 13 55.91 0.096 . 1 . . . . 79 GLN CA . 19672 1 275 . 1 1 79 79 GLN N N 15 123.64 0.254 . 1 . . . . 79 GLN N . 19672 1 276 . 1 1 80 80 THR H H 1 8.26 0.024 . 1 . . . . 80 THR H . 19672 1 277 . 1 1 80 80 THR HA H 1 4.48 0.000 . 1 . . . . 80 THR HA . 19672 1 278 . 1 1 80 80 THR CA C 13 61.72 0.065 . 1 . . . . 80 THR CA . 19672 1 279 . 1 1 80 80 THR N N 15 116.9 0.268 . 1 . . . . 80 THR N . 19672 1 280 . 1 1 81 81 ALA H H 1 8.524 0.035 . 1 . . . . 81 ALA H . 19672 1 281 . 1 1 81 81 ALA HA H 1 4.39 0.009 . 1 . . . . 81 ALA HA . 19672 1 282 . 1 1 81 81 ALA CA C 13 52.69 0.032 . 1 . . . . 81 ALA CA . 19672 1 283 . 1 1 81 81 ALA N N 15 127.5 0.121 . 1 . . . . 81 ALA N . 19672 1 284 . 1 1 82 82 GLN H H 1 8.54 0.035 . 1 . . . . 82 GLN H . 19672 1 285 . 1 1 82 82 GLN HA H 1 4.32 0.000 . 1 . . . . 82 GLN HA . 19672 1 286 . 1 1 82 82 GLN CA C 13 56.84 0.147 . 1 . . . . 82 GLN CA . 19672 1 287 . 1 1 82 82 GLN N N 15 121.7 0.318 . 1 . . . . 82 GLN N . 19672 1 288 . 1 1 83 83 GLY H H 1 8.53 0.034 . 1 . . . . 83 GLY H . 19672 1 289 . 1 1 83 83 GLY HA2 H 1 4.02 0.000 . 1 . . . . 83 GLY HA2 . 19672 1 290 . 1 1 83 83 GLY HA3 H 1 4.02 0.000 . 1 . . . . 83 GLY HA3 . 19672 1 291 . 1 1 83 83 GLY CA C 13 45.29 0.043 . 1 . . . . 83 GLY CA . 19672 1 292 . 1 1 83 83 GLY N N 15 111.88 0.338 . 1 . . . . 83 GLY N . 19672 1 293 . 1 1 84 84 ASN H H 1 8.448 0.034 . 1 . . . . 84 ASN H . 19672 1 294 . 1 1 84 84 ASN HA H 1 4.8 0.000 . 1 . . . . 84 ASN HA . 19672 1 295 . 1 1 84 84 ASN CA C 13 53.25 0.100 . 1 . . . . 84 ASN CA . 19672 1 296 . 1 1 84 84 ASN N N 15 119.89 0.266 . 1 . . . . 84 ASN N . 19672 1 297 . 1 1 85 85 ASP H H 1 8.554 0.035 . 1 . . . . 85 ASP H . 19672 1 298 . 1 1 85 85 ASP HA H 1 4.66 0.003 . 1 . . . . 85 ASP HA . 19672 1 299 . 1 1 85 85 ASP CA C 13 54.5 0.041 . 1 . . . . 85 ASP CA . 19672 1 300 . 1 1 85 85 ASP N N 15 122.1 0.259 . 1 . . . . 85 ASP N . 19672 1 301 . 1 1 86 86 ILE H H 1 8.08 0.035 . 1 . . . . 86 ILE H . 19672 1 302 . 1 1 86 86 ILE HA H 1 4.15 0.003 . 1 . . . . 86 ILE HA . 19672 1 303 . 1 1 86 86 ILE CA C 13 61.47 0.048 . 1 . . . . 86 ILE CA . 19672 1 304 . 1 1 86 86 ILE N N 15 121.4 0.287 . 1 . . . . 86 ILE N . 19672 1 305 . 1 1 87 87 PHE H H 1 8.4 0.036 . 1 . . . . 87 PHE H . 19672 1 306 . 1 1 87 87 PHE HA H 1 4.68 0.006 . 1 . . . . 87 PHE HA . 19672 1 307 . 1 1 87 87 PHE CA C 13 57.81 0.055 . 1 . . . . 87 PHE CA . 19672 1 308 . 1 1 87 87 PHE N N 15 125.2 0.229 . 1 . . . . 87 PHE N . 19672 1 309 . 1 1 88 88 GLN H H 1 8.316 0.033 . 1 . . . . 88 GLN H . 19672 1 310 . 1 1 88 88 GLN HA H 1 4.37 0.000 . 1 . . . . 88 GLN HA . 19672 1 311 . 1 1 88 88 GLN CA C 13 55.55 0.121 . 1 . . . . 88 GLN CA . 19672 1 312 . 1 1 88 88 GLN N N 15 124.03 0.203 . 1 . . . . 88 GLN N . 19672 1 313 . 1 1 89 89 ALA H H 1 8.41 0.036 . 1 . . . . 89 ALA H . 19672 1 314 . 1 1 89 89 ALA HA H 1 4.33 0.004 . 1 . . . . 89 ALA HA . 19672 1 315 . 1 1 89 89 ALA CA C 13 52.53 0.018 . 1 . . . . 89 ALA CA . 19672 1 316 . 1 1 89 89 ALA N N 15 127.51 0.435 . 1 . . . . 89 ALA N . 19672 1 317 . 1 1 90 90 VAL H H 1 8.292 0.038 . 1 . . . . 90 VAL H . 19672 1 318 . 1 1 90 90 VAL HA H 1 4.14 0.006 . 1 . . . . 90 VAL HA . 19672 1 319 . 1 1 90 90 VAL CA C 13 62.48 0.013 . 1 . . . . 90 VAL CA . 19672 1 320 . 1 1 90 90 VAL N N 15 121.04 0.106 . 1 . . . . 90 VAL N . 19672 1 321 . 1 1 91 91 GLU H H 1 8.676 0.034 . 1 . . . . 91 GLU H . 19672 1 322 . 1 1 91 91 GLU HA H 1 4.4 0.004 . 1 . . . . 91 GLU HA . 19672 1 323 . 1 1 91 91 GLU CA C 13 56.71 0.041 . 1 . . . . 91 GLU CA . 19672 1 324 . 1 1 91 91 GLU N N 15 125.93 0.396 . 1 . . . . 91 GLU N . 19672 1 325 . 1 1 92 92 THR H H 1 8.296 0.034 . 1 . . . . 92 THR H . 19672 1 326 . 1 1 92 92 THR HA H 1 4.4 0.007 . 1 . . . . 92 THR HA . 19672 1 327 . 1 1 92 92 THR CA C 13 62.0 0.046 . 1 . . . . 92 THR CA . 19672 1 328 . 1 1 92 92 THR N N 15 116.74 0.228 . 1 . . . . 92 THR N . 19672 1 329 . 1 1 93 93 ALA H H 1 8.373 0.029 . 1 . . . . 93 ALA H . 19672 1 330 . 1 1 93 93 ALA HA H 1 4.37 0.009 . 1 . . . . 93 ALA HA . 19672 1 331 . 1 1 93 93 ALA CA C 13 52.6 0.012 . 1 . . . . 93 ALA CA . 19672 1 332 . 1 1 93 93 ALA N N 15 127.65 0.239 . 1 . . . . 93 ALA N . 19672 1 333 . 1 1 94 94 ILE H H 1 8.163 0.035 . 1 . . . . 94 ILE H . 19672 1 334 . 1 1 94 94 ILE HA H 1 4.13 0.000 . 1 . . . . 94 ILE HA . 19672 1 335 . 1 1 94 94 ILE CA C 13 61.26 0.066 . 1 . . . . 94 ILE CA . 19672 1 336 . 1 1 94 94 ILE N N 15 121.24 0.309 . 1 . . . . 94 ILE N . 19672 1 337 . 1 1 95 95 HIS H H 1 8.67 0.039 . 1 . . . . 95 HIS H . 19672 1 338 . 1 1 95 95 HIS HA H 1 4.4 0.000 . 1 . . . . 95 HIS HA . 19672 1 339 . 1 1 95 95 HIS CA C 13 55.32 0.000 . 1 . . . . 95 HIS CA . 19672 1 340 . 1 1 95 95 HIS N N 15 124.86 0.170 . 1 . . . . 95 HIS N . 19672 1 341 . 1 1 96 96 ARG CA C 13 56.39 0.126 . 1 . . . . 96 ARG CA . 19672 1 342 . 1 1 97 97 GLN H H 1 8.49 0.026 . 1 . . . . 97 GLN H . 19672 1 343 . 1 1 97 97 GLN HA H 1 4.3 0.004 . 1 . . . . 97 GLN HA . 19672 1 344 . 1 1 97 97 GLN CA C 13 56.39 0.126 . 1 . . . . 97 GLN CA . 19672 1 345 . 1 1 97 97 GLN N N 15 123.91 0.390 . 1 . . . . 97 GLN N . 19672 1 346 . 1 1 98 98 LYS H H 1 8.629 0.032 . 1 . . . . 98 LYS H . 19672 1 347 . 1 1 98 98 LYS HA H 1 4.4 0.000 . 1 . . . . 98 LYS HA . 19672 1 348 . 1 1 98 98 LYS CA C 13 56.42 0.119 . 1 . . . . 98 LYS CA . 19672 1 349 . 1 1 98 98 LYS N N 15 124.99 0.280 . 1 . . . . 98 LYS N . 19672 1 350 . 1 1 99 99 ALA H H 1 8.582 0.038 . 1 . . . . 99 ALA H . 19672 1 351 . 1 1 99 99 ALA HA H 1 4.35 0.000 . 1 . . . . 99 ALA HA . 19672 1 352 . 1 1 99 99 ALA CA C 13 52.7 0.025 . 1 . . . . 99 ALA CA . 19672 1 353 . 1 1 99 99 ALA N N 15 127.55 0.338 . 1 . . . . 99 ALA N . 19672 1 354 . 1 1 100 100 GLN H H 1 8.495 0.038 . 1 . . . . 100 GLN H . 19672 1 355 . 1 1 100 100 GLN HA H 1 4.38 0.000 . 1 . . . . 100 GLN HA . 19672 1 356 . 1 1 100 100 GLN CA C 13 55.99 0.062 . 1 . . . . 100 GLN CA . 19672 1 357 . 1 1 100 100 GLN N N 15 121.31 0.327 . 1 . . . . 100 GLN N . 19672 1 358 . 1 1 101 101 GLY H H 1 8.182 0.034 . 1 . . . . 101 GLY H . 19672 1 359 . 1 1 101 101 GLY HA2 H 1 3.89 0.000 . 1 . . . . 101 GLY HA2 . 19672 1 360 . 1 1 101 101 GLY HA3 H 1 3.89 0.000 . 1 . . . . 101 GLY HA3 . 19672 1 361 . 1 1 101 101 GLY CA C 13 46.36 0.063 . 1 . . . . 101 GLY CA . 19672 1 362 . 1 1 101 101 GLY N N 15 117.9 0.454 . 1 . . . . 101 GLY N . 19672 1 stop_ save_