################################### # 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 17214 _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 NCACX . . . 17214 1 2 NCOCX . . . 17214 1 4 CANCO . . . 17214 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 41 41 GLY C C 13 174.512 0.039 . 1 . . . . 41 G C . 17214 1 2 . 1 1 41 41 GLY CA C 13 48.488 0.104 . 1 . . . . 41 G CA . 17214 1 3 . 1 1 41 41 GLY N N 15 115.697 0.000 . 1 . . . . 41 G N . 17214 1 4 . 1 1 42 42 SER C C 13 171.476 0.156 . 1 . . . . 42 S C . 17214 1 5 . 1 1 42 42 SER CA C 13 58.605 0.152 . 1 . . . . 42 S CA . 17214 1 6 . 1 1 42 42 SER CB C 13 67.406 0.119 . 1 . . . . 42 S CB . 17214 1 7 . 1 1 42 42 SER N N 15 112.219 0.166 . 1 . . . . 42 S N . 17214 1 8 . 1 1 43 43 LYS C C 13 175.720 0.153 . 1 . . . . 43 K C . 17214 1 9 . 1 1 43 43 LYS CA C 13 54.675 0.116 . 1 . . . . 43 K CA . 17214 1 10 . 1 1 43 43 LYS CB C 13 37.950 0.154 . 1 . . . . 43 K CB . 17214 1 11 . 1 1 43 43 LYS CD C 13 31.081 0.068 . 1 . . . . 43 K CD . 17214 1 12 . 1 1 43 43 LYS CE C 13 41.828 0.095 . 1 . . . . 43 K CE . 17214 1 13 . 1 1 43 43 LYS CG C 13 25.752 0.121 . 1 . . . . 43 K CG . 17214 1 14 . 1 1 43 43 LYS N N 15 122.686 0.121 . 1 . . . . 43 K N . 17214 1 15 . 1 1 44 44 THR C C 13 175.286 0.089 . 1 . . . . 44 T C . 17214 1 16 . 1 1 44 44 THR CA C 13 59.561 0.128 . 1 . . . . 44 T CA . 17214 1 17 . 1 1 44 44 THR CB C 13 71.481 0.167 . 1 . . . . 44 T CB . 17214 1 18 . 1 1 44 44 THR CG2 C 13 22.324 0.099 . 1 . . . . 44 T CG2 . 17214 1 19 . 1 1 44 44 THR N N 15 113.438 0.142 . 1 . . . . 44 T N . 17214 1 20 . 1 1 45 45 LYS C C 13 173.843 0.164 . 1 . . . . 45 K C . 17214 1 21 . 1 1 45 45 LYS CA C 13 56.144 0.159 . 1 . . . . 45 K CA . 17214 1 22 . 1 1 45 45 LYS CB C 13 37.199 0.234 . 1 . . . . 45 K CB . 17214 1 23 . 1 1 45 45 LYS CD C 13 30.673 0.119 . 1 . . . . 45 K CD . 17214 1 24 . 1 1 45 45 LYS CE C 13 42.301 0.105 . 1 . . . . 45 K CE . 17214 1 25 . 1 1 45 45 LYS CG C 13 27.109 0.143 . 1 . . . . 45 K CG . 17214 1 26 . 1 1 45 45 LYS N N 15 122.413 0.145 . 1 . . . . 45 K N . 17214 1 27 . 1 1 46 46 GLU C C 13 175.033 0.072 . 1 . . . . 46 E C . 17214 1 28 . 1 1 46 46 GLU CA C 13 53.942 0.127 . 1 . . . . 46 E CA . 17214 1 29 . 1 1 46 46 GLU CB C 13 32.557 0.131 . 1 . . . . 46 E CB . 17214 1 30 . 1 1 46 46 GLU CD C 13 182.892 0.112 . 1 . . . . 46 E CD . 17214 1 31 . 1 1 46 46 GLU CG C 13 35.202 0.156 . 1 . . . . 46 E CG . 17214 1 32 . 1 1 46 46 GLU N N 15 126.294 0.125 . 1 . . . . 46 E N . 17214 1 33 . 1 1 47 47 GLY C C 13 172.736 0.111 . 1 . . . . 47 G C . 17214 1 34 . 1 1 47 47 GLY CA C 13 48.407 0.126 . 1 . . . . 47 G CA . 17214 1 35 . 1 1 47 47 GLY N N 15 115.606 0.154 . 1 . . . . 47 G N . 17214 1 36 . 1 1 48 48 VAL C C 13 174.638 0.135 . 1 . . . . 48 V C . 17214 1 37 . 1 1 48 48 VAL CA C 13 59.544 0.120 . 1 . . . . 48 V CA . 17214 1 38 . 1 1 48 48 VAL CB C 13 37.715 0.114 . 1 . . . . 48 V CB . 17214 1 39 . 1 1 48 48 VAL CG1 C 13 23.923 0.099 . 2 . . . . 48 V CG1 . 17214 1 40 . 1 1 48 48 VAL CG2 C 13 20.814 0.169 . 2 . . . . 48 V CG2 . 17214 1 41 . 1 1 48 48 VAL N N 15 118.572 0.176 . 1 . . . . 48 V N . 17214 1 42 . 1 1 49 49 VAL CA C 13 61.506 0.134 . 1 . . . . 49 V CA . 17214 1 43 . 1 1 49 49 VAL N N 15 126.769 0.138 . 1 . . . . 49 V N . 17214 1 44 . 1 1 52 52 VAL C C 13 174.732 0.122 . 1 . . . . 52 V C . 17214 1 45 . 1 1 52 52 VAL CA C 13 61.255 0.160 . 1 . . . . 52 V CA . 17214 1 46 . 1 1 52 52 VAL CB C 13 34.028 0.059 . 1 . . . . 52 V CB . 17214 1 47 . 1 1 52 52 VAL CG1 C 13 21.245 0.018 . 2 . . . . 52 V CG1 . 17214 1 48 . 1 1 52 52 VAL CG2 C 13 20.848 0.000 . 2 . . . . 52 V CG2 . 17214 1 49 . 1 1 53 53 ALA C C 13 175.835 0.156 . 1 . . . . 53 A C . 17214 1 50 . 1 1 53 53 ALA CA C 13 49.880 0.128 . 1 . . . . 53 A CA . 17214 1 51 . 1 1 53 53 ALA CB C 13 21.552 0.095 . 1 . . . . 53 A CB . 17214 1 52 . 1 1 53 53 ALA N N 15 132.757 0.200 . 1 . . . . 53 A N . 17214 1 53 . 1 1 54 54 THR C C 13 173.417 0.162 . 1 . . . . 54 T C . 17214 1 54 . 1 1 54 54 THR CA C 13 61.560 0.138 . 1 . . . . 54 T CA . 17214 1 55 . 1 1 54 54 THR CB C 13 71.535 0.169 . 1 . . . . 54 T CB . 17214 1 56 . 1 1 54 54 THR CG2 C 13 21.614 0.189 . 1 . . . . 54 T CG2 . 17214 1 57 . 1 1 54 54 THR N N 15 121.345 0.126 . 1 . . . . 54 T N . 17214 1 58 . 1 1 55 55 VAL CA C 13 60.942 0.085 . 1 . . . . 55 V CA . 17214 1 59 . 1 1 55 55 VAL CB C 13 34.947 0.000 . 1 . . . . 55 V CB . 17214 1 60 . 1 1 55 55 VAL CG2 C 13 20.778 0.000 . 2 . . . . 55 V CG2 . 17214 1 61 . 1 1 55 55 VAL N N 15 126.778 0.075 . 1 . . . . 55 V N . 17214 1 62 . 1 1 58 58 LYS C C 13 176.542 0.145 . 1 . . . . 58 K C . 17214 1 63 . 1 1 58 58 LYS CA C 13 53.964 0.193 . 1 . . . . 58 K CA . 17214 1 64 . 1 1 58 58 LYS CB C 13 36.379 0.192 . 1 . . . . 58 K CB . 17214 1 65 . 1 1 58 58 LYS CE C 13 42.128 0.099 . 1 . . . . 58 K CE . 17214 1 66 . 1 1 58 58 LYS CG C 13 25.957 0.163 . 1 . . . . 58 K CG . 17214 1 67 . 1 1 58 58 LYS N N 15 123.235 0.174 . 1 . . . . 58 K N . 17214 1 68 . 1 1 59 59 THR C C 13 174.329 0.162 . 1 . . . . 59 T C . 17214 1 69 . 1 1 59 59 THR CA C 13 67.204 0.108 . 1 . . . . 59 T CA . 17214 1 70 . 1 1 59 59 THR CB C 13 67.275 0.107 . 1 . . . . 59 T CB . 17214 1 71 . 1 1 59 59 THR CG2 C 13 22.673 0.115 . 1 . . . . 59 T CG2 . 17214 1 72 . 1 1 59 59 THR N N 15 122.473 0.083 . 1 . . . . 59 T N . 17214 1 73 . 1 1 60 60 LYS C C 13 173.607 0.127 . 1 . . . . 60 K C . 17214 1 74 . 1 1 60 60 LYS CA C 13 55.675 0.128 . 1 . . . . 60 K CA . 17214 1 75 . 1 1 60 60 LYS CB C 13 35.651 0.102 . 1 . . . . 60 K CB . 17214 1 76 . 1 1 60 60 LYS CD C 13 32.086 0.118 . 1 . . . . 60 K CD . 17214 1 77 . 1 1 60 60 LYS CG C 13 26.582 0.009 . 1 . . . . 60 K CG . 17214 1 78 . 1 1 60 60 LYS N N 15 121.754 0.175 . 1 . . . . 60 K N . 17214 1 79 . 1 1 61 61 GLU C C 13 174.766 0.046 . 1 . . . . 61 E C . 17214 1 80 . 1 1 61 61 GLU CA C 13 54.219 0.105 . 1 . . . . 61 E CA . 17214 1 81 . 1 1 61 61 GLU CB C 13 33.628 0.191 . 1 . . . . 61 E CB . 17214 1 82 . 1 1 61 61 GLU CD C 13 182.909 0.081 . 1 . . . . 61 E CD . 17214 1 83 . 1 1 61 61 GLU CG C 13 35.397 0.000 . 1 . . . . 61 E CG . 17214 1 84 . 1 1 61 61 GLU N N 15 128.275 0.104 . 1 . . . . 61 E N . 17214 1 85 . 1 1 63 63 VAL C C 13 175.188 0.211 . 1 . . . . 63 V C . 17214 1 86 . 1 1 63 63 VAL CA C 13 61.360 0.125 . 1 . . . . 63 V CA . 17214 1 87 . 1 1 63 63 VAL CB C 13 35.333 0.104 . 1 . . . . 63 V CB . 17214 1 88 . 1 1 63 63 VAL CG1 C 13 21.271 0.000 . 2 . . . . 63 V CG1 . 17214 1 89 . 1 1 63 63 VAL CG2 C 13 20.432 0.000 . 2 . . . . 63 V CG2 . 17214 1 90 . 1 1 64 64 THR C C 13 172.740 0.160 . 1 . . . . 64 T C . 17214 1 91 . 1 1 64 64 THR CA C 13 62.225 0.125 . 1 . . . . 64 T CA . 17214 1 92 . 1 1 64 64 THR CB C 13 69.853 0.128 . 1 . . . . 64 T CB . 17214 1 93 . 1 1 64 64 THR CG2 C 13 21.796 0.058 . 1 . . . . 64 T CG2 . 17214 1 94 . 1 1 64 64 THR N N 15 126.514 0.185 . 1 . . . . 64 T N . 17214 1 95 . 1 1 65 65 ASN C C 13 172.614 0.132 . 1 . . . . 65 N C . 17214 1 96 . 1 1 65 65 ASN CA C 13 51.756 0.116 . 1 . . . . 65 N CA . 17214 1 97 . 1 1 65 65 ASN CB C 13 42.877 0.122 . 1 . . . . 65 N CB . 17214 1 98 . 1 1 65 65 ASN CG C 13 175.165 0.105 . 1 . . . . 65 N CG . 17214 1 99 . 1 1 65 65 ASN N N 15 125.235 0.161 . 1 . . . . 65 N N . 17214 1 100 . 1 1 65 65 ASN ND2 N 15 115.055 0.191 . 1 . . . . 65 N ND2 . 17214 1 101 . 1 1 66 66 VAL C C 13 177.829 0.163 . 1 . . . . 66 V C . 17214 1 102 . 1 1 66 66 VAL CA C 13 60.672 0.131 . 1 . . . . 66 V CA . 17214 1 103 . 1 1 66 66 VAL CB C 13 33.140 0.124 . 1 . . . . 66 V CB . 17214 1 104 . 1 1 66 66 VAL CG1 C 13 21.313 0.119 . 2 . . . . 66 V CG1 . 17214 1 105 . 1 1 66 66 VAL CG2 C 13 20.158 0.149 . 2 . . . . 66 V CG2 . 17214 1 106 . 1 1 66 66 VAL N N 15 127.340 0.172 . 1 . . . . 66 V N . 17214 1 107 . 1 1 67 67 GLY C C 13 172.678 0.122 . 1 . . . . 67 G C . 17214 1 108 . 1 1 67 67 GLY CA C 13 46.491 0.103 . 1 . . . . 67 G CA . 17214 1 109 . 1 1 67 67 GLY N N 15 111.271 0.130 . 1 . . . . 67 G N . 17214 1 110 . 1 1 68 68 GLY C C 13 172.399 0.123 . 1 . . . . 68 G C . 17214 1 111 . 1 1 68 68 GLY CA C 13 43.312 0.113 . 1 . . . . 68 G CA . 17214 1 112 . 1 1 68 68 GLY N N 15 102.787 0.182 . 1 . . . . 68 G N . 17214 1 113 . 1 1 69 69 ALA C C 13 175.477 0.112 . 1 . . . . 69 A C . 17214 1 114 . 1 1 69 69 ALA CA C 13 50.268 0.131 . 1 . . . . 69 A CA . 17214 1 115 . 1 1 69 69 ALA CB C 13 23.385 0.110 . 1 . . . . 69 A CB . 17214 1 116 . 1 1 69 69 ALA N N 15 126.433 0.127 . 1 . . . . 69 A N . 17214 1 117 . 1 1 70 70 VAL C C 13 174.638 0.152 . 1 . . . . 70 V C . 17214 1 118 . 1 1 70 70 VAL CA C 13 60.007 0.132 . 1 . . . . 70 V CA . 17214 1 119 . 1 1 70 70 VAL CB C 13 35.773 0.159 . 1 . . . . 70 V CB . 17214 1 120 . 1 1 70 70 VAL CG2 C 13 21.574 0.073 . 2 . . . . 70 V CG2 . 17214 1 121 . 1 1 70 70 VAL N N 15 120.624 0.134 . 1 . . . . 70 V N . 17214 1 122 . 1 1 71 71 VAL C C 13 176.547 0.148 . 1 . . . . 71 V C . 17214 1 123 . 1 1 71 71 VAL CA C 13 61.047 0.127 . 1 . . . . 71 V CA . 17214 1 124 . 1 1 71 71 VAL CB C 13 35.242 0.127 . 1 . . . . 71 V CB . 17214 1 125 . 1 1 71 71 VAL CG1 C 13 22.065 0.136 . 2 . . . . 71 V CG1 . 17214 1 126 . 1 1 71 71 VAL CG2 C 13 20.912 0.112 . 2 . . . . 71 V CG2 . 17214 1 127 . 1 1 71 71 VAL N N 15 126.294 0.133 . 1 . . . . 71 V N . 17214 1 128 . 1 1 72 72 THR C C 13 175.327 0.140 . 1 . . . . 72 T C . 17214 1 129 . 1 1 72 72 THR CA C 13 59.500 0.143 . 1 . . . . 72 T CA . 17214 1 130 . 1 1 72 72 THR CB C 13 69.607 0.120 . 1 . . . . 72 T CB . 17214 1 131 . 1 1 72 72 THR CG2 C 13 22.154 0.139 . 1 . . . . 72 T CG2 . 17214 1 132 . 1 1 72 72 THR N N 15 115.038 0.159 . 1 . . . . 72 T N . 17214 1 133 . 1 1 73 73 GLY C C 13 173.447 0.169 . 1 . . . . 73 G C . 17214 1 134 . 1 1 73 73 GLY CA C 13 43.876 0.135 . 1 . . . . 73 G CA . 17214 1 135 . 1 1 73 73 GLY N N 15 108.545 0.138 . 1 . . . . 73 G N . 17214 1 136 . 1 1 74 74 VAL C C 13 175.168 0.157 . 1 . . . . 74 V C . 17214 1 137 . 1 1 74 74 VAL CA C 13 61.431 0.147 . 1 . . . . 74 V CA . 17214 1 138 . 1 1 74 74 VAL CB C 13 34.919 0.118 . 1 . . . . 74 V CB . 17214 1 139 . 1 1 74 74 VAL CG1 C 13 21.116 0.130 . 2 . . . . 74 V CG1 . 17214 1 140 . 1 1 74 74 VAL CG2 C 13 19.664 0.115 . 2 . . . . 74 V CG2 . 17214 1 141 . 1 1 74 74 VAL N N 15 124.164 0.130 . 1 . . . . 74 V N . 17214 1 142 . 1 1 75 75 THR C C 13 172.113 0.176 . 1 . . . . 75 T C . 17214 1 143 . 1 1 75 75 THR CA C 13 61.714 0.113 . 1 . . . . 75 T CA . 17214 1 144 . 1 1 75 75 THR CB C 13 70.500 0.104 . 1 . . . . 75 T CB . 17214 1 145 . 1 1 75 75 THR CG2 C 13 21.348 0.070 . 1 . . . . 75 T CG2 . 17214 1 146 . 1 1 75 75 THR N N 15 127.806 0.160 . 1 . . . . 75 T N . 17214 1 147 . 1 1 76 76 ALA C C 13 174.470 0.123 . 1 . . . . 76 A C . 17214 1 148 . 1 1 76 76 ALA CA C 13 49.733 0.118 . 1 . . . . 76 A CA . 17214 1 149 . 1 1 76 76 ALA CB C 13 21.396 0.086 . 1 . . . . 76 A CB . 17214 1 150 . 1 1 76 76 ALA N N 15 130.323 0.106 . 1 . . . . 76 A N . 17214 1 151 . 1 1 77 77 VAL C C 13 172.942 0.118 . 1 . . . . 77 V C . 17214 1 152 . 1 1 77 77 VAL CA C 13 60.557 0.151 . 1 . . . . 77 V CA . 17214 1 153 . 1 1 77 77 VAL CB C 13 35.872 0.143 . 1 . . . . 77 V CB . 17214 1 154 . 1 1 77 77 VAL CG1 C 13 21.316 0.118 . 2 . . . . 77 V CG1 . 17214 1 155 . 1 1 77 77 VAL CG2 C 13 20.414 0.142 . 2 . . . . 77 V CG2 . 17214 1 156 . 1 1 77 77 VAL N N 15 123.898 0.106 . 1 . . . . 77 V N . 17214 1 157 . 1 1 78 78 ALA C C 13 176.400 0.106 . 1 . . . . 78 A C . 17214 1 158 . 1 1 78 78 ALA CA C 13 49.916 0.108 . 1 . . . . 78 A CA . 17214 1 159 . 1 1 78 78 ALA CB C 13 24.964 0.133 . 1 . . . . 78 A CB . 17214 1 160 . 1 1 78 78 ALA N N 15 129.979 0.180 . 1 . . . . 78 A N . 17214 1 161 . 1 1 79 79 GLN C C 13 176.643 0.134 . 1 . . . . 79 Q C . 17214 1 162 . 1 1 79 79 GLN CA C 13 52.471 0.122 . 1 . . . . 79 Q CA . 17214 1 163 . 1 1 79 79 GLN CB C 13 33.035 0.108 . 1 . . . . 79 Q CB . 17214 1 164 . 1 1 79 79 GLN CD C 13 177.587 0.166 . 1 . . . . 79 Q CD . 17214 1 165 . 1 1 79 79 GLN N N 15 120.185 0.176 . 1 . . . . 79 Q N . 17214 1 166 . 1 1 79 79 GLN NE2 N 15 110.947 0.149 . 1 . . . . 79 Q NE2 . 17214 1 167 . 1 1 80 80 LYS C C 13 176.104 0.194 . 1 . . . . 80 K C . 17214 1 168 . 1 1 80 80 LYS CA C 13 60.327 0.142 . 1 . . . . 80 K CA . 17214 1 169 . 1 1 80 80 LYS CB C 13 32.789 0.163 . 1 . . . . 80 K CB . 17214 1 170 . 1 1 80 80 LYS CD C 13 31.472 0.145 . 1 . . . . 80 K CD . 17214 1 171 . 1 1 80 80 LYS CE C 13 42.304 0.108 . 1 . . . . 80 K CE . 17214 1 172 . 1 1 80 80 LYS CG C 13 26.635 0.126 . 1 . . . . 80 K CG . 17214 1 173 . 1 1 80 80 LYS N N 15 122.921 0.171 . 1 . . . . 80 K N . 17214 1 174 . 1 1 81 81 THR C C 13 173.703 0.134 . 1 . . . . 81 T C . 17214 1 175 . 1 1 81 81 THR CA C 13 60.926 0.147 . 1 . . . . 81 T CA . 17214 1 176 . 1 1 81 81 THR CB C 13 72.381 0.114 . 1 . . . . 81 T CB . 17214 1 177 . 1 1 81 81 THR CG2 C 13 22.508 0.091 . 1 . . . . 81 T CG2 . 17214 1 178 . 1 1 81 81 THR N N 15 113.201 0.144 . 1 . . . . 81 T N . 17214 1 179 . 1 1 82 82 VAL C C 13 174.941 0.117 . 1 . . . . 82 V C . 17214 1 180 . 1 1 82 82 VAL CA C 13 61.400 0.216 . 1 . . . . 82 V CA . 17214 1 181 . 1 1 82 82 VAL CB C 13 34.100 0.141 . 1 . . . . 82 V CB . 17214 1 182 . 1 1 82 82 VAL CG1 C 13 22.826 0.000 . 2 . . . . 82 V CG1 . 17214 1 183 . 1 1 82 82 VAL CG2 C 13 20.676 0.187 . 2 . . . . 82 V CG2 . 17214 1 184 . 1 1 82 82 VAL N N 15 126.028 0.136 . 1 . . . . 82 V N . 17214 1 185 . 1 1 83 83 GLU C C 13 175.126 0.168 . 1 . . . . 83 E C . 17214 1 186 . 1 1 83 83 GLU CA C 13 53.763 0.159 . 1 . . . . 83 E CA . 17214 1 187 . 1 1 83 83 GLU CB C 13 33.976 0.073 . 1 . . . . 83 E CB . 17214 1 188 . 1 1 83 83 GLU CD C 13 182.934 0.112 . 1 . . . . 83 E CD . 17214 1 189 . 1 1 83 83 GLU CG C 13 36.012 0.171 . 1 . . . . 83 E CG . 17214 1 190 . 1 1 83 83 GLU N N 15 126.063 0.125 . 1 . . . . 83 E N . 17214 1 191 . 1 1 84 84 GLY C C 13 173.562 0.136 . 1 . . . . 84 G C . 17214 1 192 . 1 1 84 84 GLY CA C 13 45.033 0.144 . 1 . . . . 84 G CA . 17214 1 193 . 1 1 84 84 GLY N N 15 112.572 0.167 . 1 . . . . 84 G N . 17214 1 194 . 1 1 85 85 ALA C C 13 179.339 0.158 . 1 . . . . 85 A C . 17214 1 195 . 1 1 85 85 ALA CA C 13 53.314 0.130 . 1 . . . . 85 A CA . 17214 1 196 . 1 1 85 85 ALA CB C 13 18.551 0.116 . 1 . . . . 85 A CB . 17214 1 197 . 1 1 85 85 ALA N N 15 130.972 0.109 . 1 . . . . 85 A N . 17214 1 198 . 1 1 86 86 GLY C C 13 173.784 0.121 . 1 . . . . 86 G C . 17214 1 199 . 1 1 86 86 GLY CA C 13 46.687 0.109 . 1 . . . . 86 G CA . 17214 1 200 . 1 1 86 86 GLY N N 15 110.638 0.201 . 1 . . . . 86 G N . 17214 1 201 . 1 1 87 87 SER C C 13 173.474 0.134 . 1 . . . . 87 S C . 17214 1 202 . 1 1 87 87 SER CA C 13 58.791 0.124 . 1 . . . . 87 S CA . 17214 1 203 . 1 1 87 87 SER CB C 13 64.792 0.129 . 1 . . . . 87 S CB . 17214 1 204 . 1 1 87 87 SER N N 15 115.708 0.164 . 1 . . . . 87 S N . 17214 1 205 . 1 1 88 88 ILE C C 13 175.673 0.098 . 1 . . . . 88 I C . 17214 1 206 . 1 1 88 88 ILE CA C 13 60.053 0.103 . 1 . . . . 88 I CA . 17214 1 207 . 1 1 88 88 ILE CB C 13 40.486 0.140 . 1 . . . . 88 I CB . 17214 1 208 . 1 1 88 88 ILE CD1 C 13 13.563 0.131 . 1 . . . . 88 I CD1 . 17214 1 209 . 1 1 88 88 ILE CG1 C 13 27.415 0.127 . 1 . . . . 88 I CG1 . 17214 1 210 . 1 1 88 88 ILE CG2 C 13 17.635 0.115 . 1 . . . . 88 I CG2 . 17214 1 211 . 1 1 88 88 ILE N N 15 121.515 0.164 . 1 . . . . 88 I N . 17214 1 212 . 1 1 89 89 ALA C C 13 176.955 0.160 . 1 . . . . 89 A C . 17214 1 213 . 1 1 89 89 ALA CA C 13 54.872 0.124 . 1 . . . . 89 A CA . 17214 1 214 . 1 1 89 89 ALA CB C 13 18.796 0.094 . 1 . . . . 89 A CB . 17214 1 215 . 1 1 89 89 ALA N N 15 129.393 0.117 . 1 . . . . 89 A N . 17214 1 216 . 1 1 90 90 ALA C C 13 174.774 0.104 . 1 . . . . 90 A C . 17214 1 217 . 1 1 90 90 ALA CA C 13 51.237 0.118 . 1 . . . . 90 A CA . 17214 1 218 . 1 1 90 90 ALA CB C 13 21.029 0.127 . 1 . . . . 90 A CB . 17214 1 219 . 1 1 90 90 ALA N N 15 123.097 0.106 . 1 . . . . 90 A N . 17214 1 220 . 1 1 91 91 ALA C C 13 175.651 0.101 . 1 . . . . 91 A C . 17214 1 221 . 1 1 91 91 ALA CA C 13 49.623 0.142 . 1 . . . . 91 A CA . 17214 1 222 . 1 1 91 91 ALA CB C 13 23.143 0.164 . 1 . . . . 91 A CB . 17214 1 223 . 1 1 91 91 ALA N N 15 127.539 0.133 . 1 . . . . 91 A N . 17214 1 224 . 1 1 92 92 THR C C 13 174.707 0.104 . 1 . . . . 92 T C . 17214 1 225 . 1 1 92 92 THR CA C 13 60.992 0.124 . 1 . . . . 92 T CA . 17214 1 226 . 1 1 92 92 THR CB C 13 69.928 0.135 . 1 . . . . 92 T CB . 17214 1 227 . 1 1 92 92 THR CG2 C 13 21.839 0.102 . 1 . . . . 92 T CG2 . 17214 1 228 . 1 1 92 92 THR N N 15 125.537 0.118 . 1 . . . . 92 T N . 17214 1 229 . 1 1 93 93 GLY C C 13 170.073 0.158 . 1 . . . . 93 G C . 17214 1 230 . 1 1 93 93 GLY CA C 13 47.404 0.134 . 1 . . . . 93 G CA . 17214 1 231 . 1 1 93 93 GLY N N 15 114.541 0.162 . 1 . . . . 93 G N . 17214 1 232 . 1 1 94 94 PHE C C 13 173.805 0.103 . 1 . . . . 94 F C . 17214 1 233 . 1 1 94 94 PHE CA C 13 54.576 0.115 . 1 . . . . 94 F CA . 17214 1 234 . 1 1 94 94 PHE CB C 13 45.302 0.174 . 1 . . . . 94 F CB . 17214 1 235 . 1 1 94 94 PHE CD1 C 13 132.363 0.161 . 3 . . . . 94 F CD1 . 17214 1 236 . 1 1 94 94 PHE CD2 C 13 132.152 0.130 . 3 . . . . 94 F CD2 . 17214 1 237 . 1 1 94 94 PHE CE1 C 13 131.350 0.000 . 3 . . . . 94 F CE1 . 17214 1 238 . 1 1 94 94 PHE CE2 C 13 130.979 0.191 . 3 . . . . 94 F CE2 . 17214 1 239 . 1 1 94 94 PHE CG C 13 138.418 0.177 . 1 . . . . 94 F CG . 17214 1 240 . 1 1 94 94 PHE CZ C 13 129.390 0.124 . 1 . . . . 94 F CZ . 17214 1 241 . 1 1 94 94 PHE N N 15 126.394 0.155 . 1 . . . . 94 F N . 17214 1 242 . 1 1 95 95 VAL C C 13 171.547 0.157 . 1 . . . . 95 V C . 17214 1 243 . 1 1 95 95 VAL CA C 13 61.163 0.139 . 1 . . . . 95 V CA . 17214 1 244 . 1 1 95 95 VAL CB C 13 34.868 0.125 . 1 . . . . 95 V CB . 17214 1 245 . 1 1 95 95 VAL CG1 C 13 22.194 0.149 . 2 . . . . 95 V CG1 . 17214 1 246 . 1 1 95 95 VAL CG2 C 13 20.651 0.166 . 2 . . . . 95 V CG2 . 17214 1 247 . 1 1 95 95 VAL N N 15 127.882 0.123 . 1 . . . . 95 V N . 17214 1 248 . 1 1 96 96 LYS C C 13 173.189 0.137 . 1 . . . . 96 K C . 17214 1 249 . 1 1 96 96 LYS CA C 13 54.927 0.128 . 1 . . . . 96 K CA . 17214 1 250 . 1 1 96 96 LYS CB C 13 37.991 0.178 . 1 . . . . 96 K CB . 17214 1 251 . 1 1 96 96 LYS CD C 13 31.040 0.132 . 1 . . . . 96 K CD . 17214 1 252 . 1 1 96 96 LYS CG C 13 25.911 0.041 . 1 . . . . 96 K CG . 17214 1 253 . 1 1 96 96 LYS N N 15 133.055 0.157 . 1 . . . . 96 K N . 17214 1 254 . 1 1 97 97 LYS C C 13 175.052 0.109 . 1 . . . . 97 K C . 17214 1 255 . 1 1 97 97 LYS CA C 13 54.137 0.099 . 1 . . . . 97 K CA . 17214 1 256 . 1 1 97 97 LYS N N 15 130.731 0.105 . 1 . . . . 97 K N . 17214 1 stop_ save_