################################### # 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 27681 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 HNCO' . . . 27681 1 2 '3D HNCA' . . . 27681 1 3 '3D HNCACB' . . . 27681 1 4 '3D HNCACB' . . . 27681 1 5 '3D HN(CO)CA' . . . 27681 1 6 '3D HNCOCANNH' . . . 27681 1 7 '3D HN(CA)CO' . . . 27681 1 8 '3D HNCB' . . . 27681 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 34 34 GLY C C 13 176.137 . . . . . . . . 34 GLY C . 27681 1 2 . 1 1 34 34 GLY CA C 13 44.840 . . . . . . . . 34 GLY CA . 27681 1 3 . 1 1 35 35 LEU H H 1 8.686 . . . . . . . . 35 LEU H . 27681 1 4 . 1 1 35 35 LEU CA C 13 53.648 . . . . . . . . 35 LEU CA . 27681 1 5 . 1 1 35 35 LEU N N 15 127.056 . . . . . . . . 35 LEU N . 27681 1 6 . 1 1 46 46 LEU C C 13 177.654 . . . . . . . . 46 LEU C . 27681 1 7 . 1 1 46 46 LEU CA C 13 53.730 . . . . . . . . 46 LEU CA . 27681 1 8 . 1 1 47 47 GLY H H 1 7.812 . . . . . . . . 47 GLY H . 27681 1 9 . 1 1 47 47 GLY C C 13 177.081 . . . . . . . . 47 GLY C . 27681 1 10 . 1 1 47 47 GLY CA C 13 44.580 . . . . . . . . 47 GLY CA . 27681 1 11 . 1 1 47 47 GLY N N 15 110.904 . . . . . . . . 47 GLY N . 27681 1 12 . 1 1 48 48 GLY H H 1 8.139 . . . . . . . . 48 GLY H . 27681 1 13 . 1 1 48 48 GLY C C 13 174.815 . . . . . . . . 48 GLY C . 27681 1 14 . 1 1 48 48 GLY CA C 13 44.550 . . . . . . . . 48 GLY CA . 27681 1 15 . 1 1 48 48 GLY N N 15 111.260 . . . . . . . . 48 GLY N . 27681 1 16 . 1 1 49 49 SER H H 1 7.705 . . . . . . . . 49 SER H . 27681 1 17 . 1 1 49 49 SER CA C 13 58.083 . . . . . . . . 49 SER CA . 27681 1 18 . 1 1 49 49 SER CB C 13 63.547 . . . . . . . . 49 SER CB . 27681 1 19 . 1 1 49 49 SER N N 15 117.399 . . . . . . . . 49 SER N . 27681 1 20 . 1 1 61 61 ALA C C 13 177.481 . . . . . . . . 61 ALA C . 27681 1 21 . 1 1 62 62 ALA H H 1 8.076 . . . . . . . . 62 ALA H . 27681 1 22 . 1 1 62 62 ALA C C 13 177.522 . . . . . . . . 62 ALA C . 27681 1 23 . 1 1 62 62 ALA CA C 13 51.884 . . . . . . . . 62 ALA CA . 27681 1 24 . 1 1 62 62 ALA CB C 13 18.340 . . . . . . . . 62 ALA CB . 27681 1 25 . 1 1 62 62 ALA N N 15 123.165 . . . . . . . . 62 ALA N . 27681 1 26 . 1 1 63 63 ILE H H 1 7.855 . . . . . . . . 63 ILE H . 27681 1 27 . 1 1 63 63 ILE C C 13 176.152 . . . . . . . . 63 ILE C . 27681 1 28 . 1 1 63 63 ILE CA C 13 60.677 . . . . . . . . 63 ILE CA . 27681 1 29 . 1 1 63 63 ILE CB C 13 37.824 . . . . . . . . 63 ILE CB . 27681 1 30 . 1 1 63 63 ILE N N 15 119.714 . . . . . . . . 63 ILE N . 27681 1 31 . 1 1 64 64 GLU H H 1 8.270 . . . . . . . . 64 GLU H . 27681 1 32 . 1 1 64 64 GLU C C 13 176.000 . . . . . . . . 64 GLU C . 27681 1 33 . 1 1 64 64 GLU CA C 13 55.998 . . . . . . . . 64 GLU CA . 27681 1 34 . 1 1 64 64 GLU CB C 13 29.435 . . . . . . . . 64 GLU CB . 27681 1 35 . 1 1 64 64 GLU N N 15 124.398 . . . . . . . . 64 GLU N . 27681 1 36 . 1 1 65 65 SER H H 1 8.143 . . . . . . . . 65 SER H . 27681 1 37 . 1 1 65 65 SER CA C 13 55.877 . . . . . . . . 65 SER CA . 27681 1 38 . 1 1 65 65 SER CB C 13 62.837 . . . . . . . . 65 SER CB . 27681 1 39 . 1 1 65 65 SER N N 15 118.262 . . . . . . . . 65 SER N . 27681 1 40 . 1 1 66 66 PRO C C 13 176.720 . . . . . . . . 66 PRO C . 27681 1 41 . 1 1 66 66 PRO CA C 13 62.576 . . . . . . . . 66 PRO CA . 27681 1 42 . 1 1 66 66 PRO CB C 13 31.162 . . . . . . . . 66 PRO CB . 27681 1 43 . 1 1 67 67 ALA H H 1 8.218 . . . . . . . . 67 ALA H . 27681 1 44 . 1 1 67 67 ALA C C 13 177.704 . . . . . . . . 67 ALA C . 27681 1 45 . 1 1 67 67 ALA CA C 13 52.444 . . . . . . . . 67 ALA CA . 27681 1 46 . 1 1 67 67 ALA CB C 13 18.339 . . . . . . . . 67 ALA CB . 27681 1 47 . 1 1 67 67 ALA N N 15 123.807 . . . . . . . . 67 ALA N . 27681 1 48 . 1 1 68 68 VAL H H 1 7.766 . . . . . . . . 68 VAL H . 27681 1 49 . 1 1 68 68 VAL C C 13 175.577 . . . . . . . . 68 VAL C . 27681 1 50 . 1 1 68 68 VAL CA C 13 61.541 . . . . . . . . 68 VAL CA . 27681 1 51 . 1 1 68 68 VAL CB C 13 31.907 . . . . . . . . 68 VAL CB . 27681 1 52 . 1 1 68 68 VAL N N 15 118.568 . . . . . . . . 68 VAL N . 27681 1 53 . 1 1 69 69 ALA H H 1 8.106 . . . . . . . . 69 ALA H . 27681 1 54 . 1 1 69 69 ALA C C 13 176.795 . . . . . . . . 69 ALA C . 27681 1 55 . 1 1 69 69 ALA CA C 13 51.659 . . . . . . . . 69 ALA CA . 27681 1 56 . 1 1 69 69 ALA CB C 13 18.391 . . . . . . . . 69 ALA CB . 27681 1 57 . 1 1 69 69 ALA N N 15 127.297 . . . . . . . . 69 ALA N . 27681 1 58 . 1 1 70 70 ALA H H 1 8.041 . . . . . . . . 70 ALA H . 27681 1 59 . 1 1 70 70 ALA C C 13 175.456 . . . . . . . . 70 ALA C . 27681 1 60 . 1 1 70 70 ALA CA C 13 49.999 . . . . . . . . 70 ALA CA . 27681 1 61 . 1 1 70 70 ALA CB C 13 17.278 . . . . . . . . 70 ALA CB . 27681 1 62 . 1 1 70 70 ALA N N 15 124.738 . . . . . . . . 70 ALA N . 27681 1 63 . 1 1 71 71 PRO C C 13 176.648 . . . . . . . . 71 PRO C . 27681 1 64 . 1 1 71 71 PRO CA C 13 62.649 . . . . . . . . 71 PRO CA . 27681 1 65 . 1 1 71 71 PRO CB C 13 30.972 . . . . . . . . 71 PRO CB . 27681 1 66 . 1 1 72 72 ALA H H 1 8.152 . . . . . . . . 72 ALA H . 27681 1 67 . 1 1 72 72 ALA C C 13 177.583 . . . . . . . . 72 ALA C . 27681 1 68 . 1 1 72 72 ALA CA C 13 51.973 . . . . . . . . 72 ALA CA . 27681 1 69 . 1 1 72 72 ALA CB C 13 18.288 . . . . . . . . 72 ALA CB . 27681 1 70 . 1 1 72 72 ALA N N 15 123.776 . . . . . . . . 72 ALA N . 27681 1 71 . 1 1 73 73 TYR H H 1 7.855 . . . . . . . . 73 TYR H . 27681 1 72 . 1 1 73 73 TYR C C 13 175.946 . . . . . . . . 73 TYR C . 27681 1 73 . 1 1 73 73 TYR CA C 13 57.467 . . . . . . . . 73 TYR CA . 27681 1 74 . 1 1 73 73 TYR CB C 13 37.790 . . . . . . . . 73 TYR CB . 27681 1 75 . 1 1 73 73 TYR N N 15 118.512 . . . . . . . . 73 TYR N . 27681 1 76 . 1 1 74 74 SER H H 1 7.927 . . . . . . . . 74 SER H . 27681 1 77 . 1 1 74 74 SER CA C 13 57.810 . . . . . . . . 74 SER CA . 27681 1 78 . 1 1 74 74 SER CB C 13 63.97 . . . . . . . . 74 SER CB . 27681 1 79 . 1 1 74 74 SER N N 15 117.420 . . . . . . . . 74 SER N . 27681 1 80 . 1 1 75 75 ARG C C 13 176.041 . . . . . . . . 75 ARG C . 27681 1 81 . 1 1 75 75 ARG CA C 13 55.703 . . . . . . . . 75 ARG CA . 27681 1 82 . 1 1 75 75 ARG CB C 13 31.174 . . . . . . . . 75 ARG CB . 27681 1 83 . 1 1 76 76 ALA H H 1 8.093 . . . . . . . . 76 ALA H . 27681 1 84 . 1 1 76 76 ALA C C 13 177.706 . . . . . . . . 76 ALA C . 27681 1 85 . 1 1 76 76 ALA CA C 13 52.215 . . . . . . . . 76 ALA CA . 27681 1 86 . 1 1 76 76 ALA CB C 13 18.205 . . . . . . . . 76 ALA CB . 27681 1 87 . 1 1 76 76 ALA N N 15 124.559 . . . . . . . . 76 ALA N . 27681 1 88 . 1 1 77 77 LEU H H 1 7.944 . . . . . . . . 77 LEU H . 27681 1 89 . 1 1 77 77 LEU C C 13 177.080 . . . . . . . . 77 LEU C . 27681 1 90 . 1 1 77 77 LEU CA C 13 54.961 . . . . . . . . 77 LEU CA . 27681 1 91 . 1 1 77 77 LEU CB C 13 41.407 . . . . . . . . 77 LEU CB . 27681 1 92 . 1 1 77 77 LEU N N 15 121.055 . . . . . . . . 77 LEU N . 27681 1 93 . 1 1 78 78 ASP H H 1 8.103 . . . . . . . . 78 ASP H . 27681 1 94 . 1 1 78 78 ASP C C 13 176.164 . . . . . . . . 78 ASP C . 27681 1 95 . 1 1 78 78 ASP CA C 13 53.918 . . . . . . . . 78 ASP CA . 27681 1 96 . 1 1 78 78 ASP CB C 13 40.429 . . . . . . . . 78 ASP CB . 27681 1 97 . 1 1 78 78 ASP N N 15 120.929 . . . . . . . . 78 ASP N . 27681 1 98 . 1 1 79 79 ARG H H 1 7.954 . . . . . . . . 79 ARG H . 27681 1 99 . 1 1 79 79 ARG CA C 13 55.671 . . . . . . . . 79 ARG CA . 27681 1 100 . 1 1 79 79 ARG N N 15 121.432 . . . . . . . . 79 ARG N . 27681 1 101 . 1 1 84 84 GLY H H 1 8.388 . . . . . . . . 84 GLY H . 27681 1 102 . 1 1 84 84 GLY CA C 13 45.094 . . . . . . . . 84 GLY CA . 27681 1 103 . 1 1 84 84 GLY N N 15 110.654 . . . . . . . . 84 GLY N . 27681 1 104 . 1 1 88 88 ILE C C 13 176.385 . . . . . . . . 88 ILE C . 27681 1 105 . 1 1 88 88 ILE CA C 13 60.387 . . . . . . . . 88 ILE CA . 27681 1 106 . 1 1 89 89 ARG H H 1 8.201 . . . . . . . . 89 ARG H . 27681 1 107 . 1 1 89 89 ARG CA C 13 54.618 . . . . . . . . 89 ARG CA . 27681 1 108 . 1 1 89 89 ARG N N 15 126.404 . . . . . . . . 89 ARG N . 27681 1 109 . 1 1 94 94 ARG CA C 13 57 . . . . . . . . 94 ARG CA . 27681 1 110 . 1 1 95 95 TRP H H 1 9.054 . . . . . . . . 95 TRP H . 27681 1 111 . 1 1 95 95 TRP CA C 13 54.9 . . . . . . . . 95 TRP CA . 27681 1 112 . 1 1 95 95 TRP N N 15 128.811 . . . . . . . . 95 TRP N . 27681 1 113 . 1 1 96 96 ARG C C 13 173.252 . . . . . . . . 96 ARG C . 27681 1 114 . 1 1 96 96 ARG CA C 13 55.202 . . . . . . . . 96 ARG CA . 27681 1 115 . 1 1 96 96 ARG CB C 13 32.277 . . . . . . . . 96 ARG CB . 27681 1 116 . 1 1 97 97 VAL H H 1 8.186 . . . . . . . . 97 VAL H . 27681 1 117 . 1 1 97 97 VAL C C 13 173.290 . . . . . . . . 97 VAL C . 27681 1 118 . 1 1 97 97 VAL CA C 13 58.823 . . . . . . . . 97 VAL CA . 27681 1 119 . 1 1 97 97 VAL CB C 13 33.930 . . . . . . . . 97 VAL CB . 27681 1 120 . 1 1 97 97 VAL N N 15 120.099 . . . . . . . . 97 VAL N . 27681 1 121 . 1 1 98 98 SER H H 1 8.574 . . . . . . . . 98 SER H . 27681 1 122 . 1 1 98 98 SER C C 13 172.358 . . . . . . . . 98 SER C . 27681 1 123 . 1 1 98 98 SER CA C 13 57.235 . . . . . . . . 98 SER CA . 27681 1 124 . 1 1 98 98 SER CB C 13 66.255 . . . . . . . . 98 SER CB . 27681 1 125 . 1 1 98 98 SER N N 15 119.262 . . . . . . . . 98 SER N . 27681 1 126 . 1 1 99 99 LEU H H 1 9.2 . . . . . . . . 99 LEU H . 27681 1 127 . 1 1 99 99 LEU C C 13 177.925 . . . . . . . . 99 LEU C . 27681 1 128 . 1 1 99 99 LEU CA C 13 53.916 . . . . . . . . 99 LEU CA . 27681 1 129 . 1 1 99 99 LEU CB C 13 35.074 . . . . . . . . 99 LEU CB . 27681 1 130 . 1 1 99 99 LEU N N 15 123.253 . . . . . . . . 99 LEU N . 27681 1 131 . 1 1 103 103 HIS CB C 13 30.268 . . . . . . . . 103 HIS CB . 27681 1 132 . 1 1 104 104 PHE H H 1 8.816 . . . . . . . . 104 PHE H . 27681 1 133 . 1 1 104 104 PHE C C 13 173.548 . . . . . . . . 104 PHE C . 27681 1 134 . 1 1 104 104 PHE CA C 13 57.038 . . . . . . . . 104 PHE CA . 27681 1 135 . 1 1 104 104 PHE CB C 13 40.298 . . . . . . . . 104 PHE CB . 27681 1 136 . 1 1 104 104 PHE N N 15 118.449 . . . . . . . . 104 PHE N . 27681 1 137 . 1 1 105 105 ALA H H 1 9.251 . . . . . . . . 105 ALA H . 27681 1 138 . 1 1 105 105 ALA CA C 13 49.722 . . . . . . . . 105 ALA CA . 27681 1 139 . 1 1 105 105 ALA CB C 13 17.766 . . . . . . . . 105 ALA CB . 27681 1 140 . 1 1 105 105 ALA N N 15 126.763 . . . . . . . . 105 ALA N . 27681 1 141 . 1 1 108 108 GLU C C 13 174.730 . . . . . . . . 108 GLU C . 27681 1 142 . 1 1 108 108 GLU CA C 13 55.761 . . . . . . . . 108 GLU CA . 27681 1 143 . 1 1 109 109 LEU H H 1 6.791 . . . . . . . . 109 LEU H . 27681 1 144 . 1 1 109 109 LEU C C 13 176.257 . . . . . . . . 109 LEU C . 27681 1 145 . 1 1 109 109 LEU CA C 13 52.655 . . . . . . . . 109 LEU CA . 27681 1 146 . 1 1 109 109 LEU CB C 13 45.977 . . . . . . . . 109 LEU CB . 27681 1 147 . 1 1 109 109 LEU N N 15 120.264 . . . . . . . . 109 LEU N . 27681 1 148 . 1 1 110 110 THR H H 1 8.723 . . . . . . . . 110 THR H . 27681 1 149 . 1 1 110 110 THR CA C 13 61.070 . . . . . . . . 110 THR CA . 27681 1 150 . 1 1 110 110 THR CB C 13 71.389 . . . . . . . . 110 THR CB . 27681 1 151 . 1 1 110 110 THR N N 15 112.675 . . . . . . . . 110 THR N . 27681 1 152 . 1 1 111 111 VAL H H 1 8.954 . . . . . . . . 111 VAL H . 27681 1 153 . 1 1 111 111 VAL C C 13 175.630 . . . . . . . . 111 VAL C . 27681 1 154 . 1 1 111 111 VAL CA C 13 61.255 . . . . . . . . 111 VAL CA . 27681 1 155 . 1 1 111 111 VAL CB C 13 32.202 . . . . . . . . 111 VAL CB . 27681 1 156 . 1 1 111 111 VAL N N 15 124.389 . . . . . . . . 111 VAL N . 27681 1 157 . 1 1 112 112 LYS H H 1 9.229 . . . . . . . . 112 LYS H . 27681 1 158 . 1 1 112 112 LYS C C 13 175.218 . . . . . . . . 112 LYS C . 27681 1 159 . 1 1 112 112 LYS CA C 13 54.691 . . . . . . . . 112 LYS CA . 27681 1 160 . 1 1 112 112 LYS CB C 13 36.823 . . . . . . . . 112 LYS CB . 27681 1 161 . 1 1 112 112 LYS N N 15 127.338 . . . . . . . . 112 LYS N . 27681 1 162 . 1 1 113 113 THR H H 1 9.115 . . . . . . . . 113 THR H . 27681 1 163 . 1 1 113 113 THR C C 13 173.360 . . . . . . . . 113 THR C . 27681 1 164 . 1 1 113 113 THR CA C 13 59.500 . . . . . . . . 113 THR CA . 27681 1 165 . 1 1 113 113 THR CB C 13 69.986 . . . . . . . . 113 THR CB . 27681 1 166 . 1 1 113 113 THR N N 15 112.747 . . . . . . . . 113 THR N . 27681 1 167 . 1 1 114 114 LYS H H 1 8.630 . . . . . . . . 114 LYS H . 27681 1 168 . 1 1 114 114 LYS C C 13 175.603 . . . . . . . . 114 LYS C . 27681 1 169 . 1 1 114 114 LYS CA C 13 55.625 . . . . . . . . 114 LYS CA . 27681 1 170 . 1 1 114 114 LYS CB C 13 33.660 . . . . . . . . 114 LYS CB . 27681 1 171 . 1 1 114 114 LYS N N 15 123.575 . . . . . . . . 114 LYS N . 27681 1 172 . 1 1 115 115 ASP H H 1 8.846 . . . . . . . . 115 ASP H . 27681 1 173 . 1 1 115 115 ASP C C 13 175.597 . . . . . . . . 115 ASP C . 27681 1 174 . 1 1 115 115 ASP CA C 13 55.701 . . . . . . . . 115 ASP CA . 27681 1 175 . 1 1 115 115 ASP CB C 13 39.471 . . . . . . . . 115 ASP CB . 27681 1 176 . 1 1 115 115 ASP N N 15 124.646 . . . . . . . . 115 ASP N . 27681 1 177 . 1 1 116 116 GLY H H 1 8.619 . . . . . . . . 116 GLY H . 27681 1 178 . 1 1 116 116 GLY C C 13 173.554 . . . . . . . . 116 GLY C . 27681 1 179 . 1 1 116 116 GLY CA C 13 45.433 . . . . . . . . 116 GLY CA . 27681 1 180 . 1 1 116 116 GLY N N 15 106.432 . . . . . . . . 116 GLY N . 27681 1 181 . 1 1 117 117 VAL H H 1 7.896 . . . . . . . . 117 VAL H . 27681 1 182 . 1 1 117 117 VAL C C 13 175.656 . . . . . . . . 117 VAL C . 27681 1 183 . 1 1 117 117 VAL CA C 13 59.741 . . . . . . . . 117 VAL CA . 27681 1 184 . 1 1 117 117 VAL CB C 13 31.910 . . . . . . . . 117 VAL CB . 27681 1 185 . 1 1 117 117 VAL N N 15 120.051 . . . . . . . . 117 VAL N . 27681 1 186 . 1 1 118 118 VAL H H 1 9.081 . . . . . . . . 118 VAL H . 27681 1 187 . 1 1 118 118 VAL C C 13 173.408 . . . . . . . . 118 VAL C . 27681 1 188 . 1 1 118 118 VAL CA C 13 60.787 . . . . . . . . 118 VAL CA . 27681 1 189 . 1 1 118 118 VAL CB C 13 33.082 . . . . . . . . 118 VAL CB . 27681 1 190 . 1 1 118 118 VAL N N 15 124.586 . . . . . . . . 118 VAL N . 27681 1 191 . 1 1 119 119 GLU H H 1 9.401 . . . . . . . . 119 GLU H . 27681 1 192 . 1 1 119 119 GLU C C 13 175.170 . . . . . . . . 119 GLU C . 27681 1 193 . 1 1 119 119 GLU CA C 13 53.889 . . . . . . . . 119 GLU CA . 27681 1 194 . 1 1 119 119 GLU CB C 13 32.851 . . . . . . . . 119 GLU CB . 27681 1 195 . 1 1 119 119 GLU N N 15 128.945 . . . . . . . . 119 GLU N . 27681 1 196 . 1 1 120 120 ILE H H 1 9.668 . . . . . . . . 120 ILE H . 27681 1 197 . 1 1 120 120 ILE CA C 13 59.606 . . . . . . . . 120 ILE CA . 27681 1 198 . 1 1 120 120 ILE CB C 13 40.788 . . . . . . . . 120 ILE CB . 27681 1 199 . 1 1 120 120 ILE N N 15 129.810 . . . . . . . . 120 ILE N . 27681 1 200 . 1 1 122 122 GLY C C 13 172.094 . . . . . . . . 122 GLY C . 27681 1 201 . 1 1 122 122 GLY CA C 13 43.449 . . . . . . . . 122 GLY CA . 27681 1 202 . 1 1 123 123 LYS H H 1 7.966 . . . . . . . . 123 LYS H . 27681 1 203 . 1 1 123 123 LYS C C 13 174.598 . . . . . . . . 123 LYS C . 27681 1 204 . 1 1 123 123 LYS CA C 13 56.322 . . . . . . . . 123 LYS CA . 27681 1 205 . 1 1 123 123 LYS CB C 13 33.988 . . . . . . . . 123 LYS CB . 27681 1 206 . 1 1 123 123 LYS N N 15 123.343 . . . . . . . . 123 LYS N . 27681 1 207 . 1 1 124 124 HIS H H 1 8.947 . . . . . . . . 124 HIS H . 27681 1 208 . 1 1 124 124 HIS C C 13 175.107 . . . . . . . . 124 HIS C . 27681 1 209 . 1 1 124 124 HIS CA C 13 53.637 . . . . . . . . 124 HIS CA . 27681 1 210 . 1 1 124 124 HIS CB C 13 32.088 . . . . . . . . 124 HIS CB . 27681 1 211 . 1 1 124 124 HIS N N 15 122.209 . . . . . . . . 124 HIS N . 27681 1 212 . 1 1 125 125 GLU H H 1 8.972 . . . . . . . . 125 GLU H . 27681 1 213 . 1 1 125 125 GLU C C 13 176.642 . . . . . . . . 125 GLU C . 27681 1 214 . 1 1 125 125 GLU CA C 13 54.518 . . . . . . . . 125 GLU CA . 27681 1 215 . 1 1 125 125 GLU CB C 13 29.361 . . . . . . . . 125 GLU CB . 27681 1 216 . 1 1 125 125 GLU N N 15 122.554 . . . . . . . . 125 GLU N . 27681 1 217 . 1 1 126 126 GLU H H 1 8.727 . . . . . . . . 126 GLU H . 27681 1 218 . 1 1 126 126 GLU C C 13 176.078 . . . . . . . . 126 GLU C . 27681 1 219 . 1 1 126 126 GLU CA C 13 57.953 . . . . . . . . 126 GLU CA . 27681 1 220 . 1 1 126 126 GLU CB C 13 29.470 . . . . . . . . 126 GLU CB . 27681 1 221 . 1 1 126 126 GLU N N 15 121.165 . . . . . . . . 126 GLU N . 27681 1 222 . 1 1 127 127 ARG H H 1 8.900 . . . . . . . . 127 ARG H . 27681 1 223 . 1 1 127 127 ARG C C 13 174.736 . . . . . . . . 127 ARG C . 27681 1 224 . 1 1 127 127 ARG CA C 13 53.863 . . . . . . . . 127 ARG CA . 27681 1 225 . 1 1 127 127 ARG CB C 13 32.447 . . . . . . . . 127 ARG CB . 27681 1 226 . 1 1 127 127 ARG N N 15 124.440 . . . . . . . . 127 ARG N . 27681 1 227 . 1 1 128 128 GLN H H 1 8.691 . . . . . . . . 128 GLN H . 27681 1 228 . 1 1 128 128 GLN C C 13 176.322 . . . . . . . . 128 GLN C . 27681 1 229 . 1 1 128 128 GLN CA C 13 55.216 . . . . . . . . 128 GLN CA . 27681 1 230 . 1 1 128 128 GLN CB C 13 29.156 . . . . . . . . 128 GLN CB . 27681 1 231 . 1 1 128 128 GLN N N 15 122.709 . . . . . . . . 128 GLN N . 27681 1 232 . 1 1 129 129 ASP H H 1 8.931 . . . . . . . . 129 ASP H . 27681 1 233 . 1 1 129 129 ASP CA C 13 51.871 . . . . . . . . 129 ASP CA . 27681 1 234 . 1 1 129 129 ASP CB C 13 41.095 . . . . . . . . 129 ASP CB . 27681 1 235 . 1 1 129 129 ASP N N 15 128.568 . . . . . . . . 129 ASP N . 27681 1 236 . 1 1 130 130 GLU H H 1 8.835 . . . . . . . . 130 GLU H . 27681 1 237 . 1 1 130 130 GLU C C 13 176.911 . . . . . . . . 130 GLU C . 27681 1 238 . 1 1 130 130 GLU CA C 13 58.53 . . . . . . . . 130 GLU CA . 27681 1 239 . 1 1 130 130 GLU N N 15 116.16 . . . . . . . . 130 GLU N . 27681 1 240 . 1 1 131 131 HIS H H 1 7.849 . . . . . . . . 131 HIS H . 27681 1 241 . 1 1 131 131 HIS C C 13 175.814 . . . . . . . . 131 HIS C . 27681 1 242 . 1 1 131 131 HIS CA C 13 55.457 . . . . . . . . 131 HIS CA . 27681 1 243 . 1 1 131 131 HIS CB C 13 32.369 . . . . . . . . 131 HIS CB . 27681 1 244 . 1 1 131 131 HIS N N 15 116.188 . . . . . . . . 131 HIS N . 27681 1 245 . 1 1 132 132 GLY H H 1 7.461 . . . . . . . . 132 GLY H . 27681 1 246 . 1 1 132 132 GLY C C 13 170.927 . . . . . . . . 132 GLY C . 27681 1 247 . 1 1 132 132 GLY CA C 13 45.872 . . . . . . . . 132 GLY CA . 27681 1 248 . 1 1 132 132 GLY N N 15 108.704 . . . . . . . . 132 GLY N . 27681 1 249 . 1 1 133 133 TYR H H 1 8.497 . . . . . . . . 133 TYR H . 27681 1 250 . 1 1 133 133 TYR CA C 13 56.594 . . . . . . . . 133 TYR CA . 27681 1 251 . 1 1 133 133 TYR CB C 13 40.969 . . . . . . . . 133 TYR CB . 27681 1 252 . 1 1 133 133 TYR N N 15 122.420 . . . . . . . . 133 TYR N . 27681 1 253 . 1 1 135 135 SER C C 13 172.626 . . . . . . . . 135 SER C . 27681 1 254 . 1 1 136 136 ARG H H 1 5.868 . . . . . . . . 136 ARG H . 27681 1 255 . 1 1 136 136 ARG C C 13 175.201 . . . . . . . . 136 ARG C . 27681 1 256 . 1 1 136 136 ARG CA C 13 55.099 . . . . . . . . 136 ARG CA . 27681 1 257 . 1 1 136 136 ARG N N 15 115.677 . . . . . . . . 136 ARG N . 27681 1 258 . 1 1 137 137 CYS H H 1 9.517 . . . . . . . . 137 CYS H . 27681 1 259 . 1 1 137 137 CYS C C 13 173.301 . . . . . . . . 137 CYS C . 27681 1 260 . 1 1 137 137 CYS CA C 13 56.339 . . . . . . . . 137 CYS CA . 27681 1 261 . 1 1 137 137 CYS CB C 13 41.150 . . . . . . . . 137 CYS CB . 27681 1 262 . 1 1 137 137 CYS N N 15 118.037 . . . . . . . . 137 CYS N . 27681 1 263 . 1 1 138 138 PHE H H 1 8.882 . . . . . . . . 138 PHE H . 27681 1 264 . 1 1 138 138 PHE C C 13 173.703 . . . . . . . . 138 PHE C . 27681 1 265 . 1 1 138 138 PHE CA C 13 58.020 . . . . . . . . 138 PHE CA . 27681 1 266 . 1 1 138 138 PHE CB C 13 40.832 . . . . . . . . 138 PHE CB . 27681 1 267 . 1 1 138 138 PHE N N 15 118.769 . . . . . . . . 138 PHE N . 27681 1 268 . 1 1 139 139 THR H H 1 8.353 . . . . . . . . 139 THR H . 27681 1 269 . 1 1 139 139 THR C C 13 172.705 . . . . . . . . 139 THR C . 27681 1 270 . 1 1 139 139 THR CA C 13 62.180 . . . . . . . . 139 THR CA . 27681 1 271 . 1 1 139 139 THR CB C 13 71.529 . . . . . . . . 139 THR CB . 27681 1 272 . 1 1 139 139 THR N N 15 116.144 . . . . . . . . 139 THR N . 27681 1 273 . 1 1 140 140 ARG H H 1 9.795 . . . . . . . . 140 ARG H . 27681 1 274 . 1 1 140 140 ARG CA C 13 52.920 . . . . . . . . 140 ARG CA . 27681 1 275 . 1 1 140 140 ARG N N 15 129.181 . . . . . . . . 140 ARG N . 27681 1 276 . 1 1 141 141 LYS C C 13 175.920 . . . . . . . . 141 LYS C . 27681 1 277 . 1 1 141 141 LYS CA C 13 54.082 . . . . . . . . 141 LYS CA . 27681 1 278 . 1 1 141 141 LYS CB C 13 35.739 . . . . . . . . 141 LYS CB . 27681 1 279 . 1 1 142 142 TYR H H 1 9.297 . . . . . . . . 142 TYR H . 27681 1 280 . 1 1 142 142 TYR C C 13 175.624 . . . . . . . . 142 TYR C . 27681 1 281 . 1 1 142 142 TYR CA C 13 55.991 . . . . . . . . 142 TYR CA . 27681 1 282 . 1 1 142 142 TYR CB C 13 41.252 . . . . . . . . 142 TYR CB . 27681 1 283 . 1 1 142 142 TYR N N 15 121.297 . . . . . . . . 142 TYR N . 27681 1 284 . 1 1 143 143 THR H H 1 8.979 . . . . . . . . 143 THR H . 27681 1 285 . 1 1 143 143 THR C C 13 174.515 . . . . . . . . 143 THR C . 27681 1 286 . 1 1 143 143 THR CA C 13 62.775 . . . . . . . . 143 THR CA . 27681 1 287 . 1 1 143 143 THR CB C 13 68.673 . . . . . . . . 143 THR CB . 27681 1 288 . 1 1 143 143 THR N N 15 119.860 . . . . . . . . 143 THR N . 27681 1 289 . 1 1 144 144 LEU H H 1 8.188 . . . . . . . . 144 LEU H . 27681 1 290 . 1 1 144 144 LEU CA C 13 52.232 . . . . . . . . 144 LEU CA . 27681 1 291 . 1 1 144 144 LEU CB C 13 40.464 . . . . . . . . 144 LEU CB . 27681 1 292 . 1 1 144 144 LEU N N 15 128.597 . . . . . . . . 144 LEU N . 27681 1 293 . 1 1 146 146 PRO C C 13 177.567 . . . . . . . . 146 PRO C . 27681 1 294 . 1 1 146 146 PRO CA C 13 63.152 . . . . . . . . 146 PRO CA . 27681 1 295 . 1 1 146 146 PRO CB C 13 30.580 . . . . . . . . 146 PRO CB . 27681 1 296 . 1 1 147 147 GLY H H 1 8.424 . . . . . . . . 147 GLY H . 27681 1 297 . 1 1 147 147 GLY C C 13 174.646 . . . . . . . . 147 GLY C . 27681 1 298 . 1 1 147 147 GLY CA C 13 44.678 . . . . . . . . 147 GLY CA . 27681 1 299 . 1 1 147 147 GLY N N 15 109.763 . . . . . . . . 147 GLY N . 27681 1 300 . 1 1 148 148 VAL H H 1 7.072 . . . . . . . . 148 VAL H . 27681 1 301 . 1 1 148 148 VAL CA C 13 62.427 . . . . . . . . 148 VAL CA . 27681 1 302 . 1 1 148 148 VAL CB C 13 30.825 . . . . . . . . 148 VAL CB . 27681 1 303 . 1 1 148 148 VAL N N 15 120.922 . . . . . . . . 148 VAL N . 27681 1 304 . 1 1 149 149 ASP H H 1 8.830 . . . . . . . . 149 ASP H . 27681 1 305 . 1 1 149 149 ASP CA C 13 49.873 . . . . . . . . 149 ASP CA . 27681 1 306 . 1 1 149 149 ASP CB C 13 41.030 . . . . . . . . 149 ASP CB . 27681 1 307 . 1 1 149 149 ASP N N 15 130.817 . . . . . . . . 149 ASP N . 27681 1 308 . 1 1 150 150 PRO C C 13 178.959 . . . . . . . . 150 PRO C . 27681 1 309 . 1 1 151 151 THR H H 1 8.359 . . . . . . . . 151 THR H . 27681 1 310 . 1 1 151 151 THR C C 13 175.287 . . . . . . . . 151 THR C . 27681 1 311 . 1 1 151 151 THR CA C 13 64.129 . . . . . . . . 151 THR CA . 27681 1 312 . 1 1 151 151 THR CB C 13 68.652 . . . . . . . . 151 THR CB . 27681 1 313 . 1 1 151 151 THR N N 15 109.390 . . . . . . . . 151 THR N . 27681 1 314 . 1 1 152 152 GLN H H 1 8.066 . . . . . . . . 152 GLN H . 27681 1 315 . 1 1 152 152 GLN C C 13 175.312 . . . . . . . . 152 GLN C . 27681 1 316 . 1 1 152 152 GLN CA C 13 54.449 . . . . . . . . 152 GLN CA . 27681 1 317 . 1 1 152 152 GLN CB C 13 28.247 . . . . . . . . 152 GLN CB . 27681 1 318 . 1 1 152 152 GLN N N 15 118.634 . . . . . . . . 152 GLN N . 27681 1 319 . 1 1 153 153 VAL H H 1 6.810 . . . . . . . . 153 VAL H . 27681 1 320 . 1 1 153 153 VAL C C 13 175.540 . . . . . . . . 153 VAL C . 27681 1 321 . 1 1 153 153 VAL CA C 13 62.223 . . . . . . . . 153 VAL CA . 27681 1 322 . 1 1 153 153 VAL CB C 13 30.852 . . . . . . . . 153 VAL CB . 27681 1 323 . 1 1 153 153 VAL N N 15 120.830 . . . . . . . . 153 VAL N . 27681 1 324 . 1 1 154 154 SER H H 1 9.574 . . . . . . . . 154 SER H . 27681 1 325 . 1 1 154 154 SER C C 13 172.197 . . . . . . . . 154 SER C . 27681 1 326 . 1 1 154 154 SER CA C 13 56.849 . . . . . . . . 154 SER CA . 27681 1 327 . 1 1 154 154 SER CB C 13 65.689 . . . . . . . . 154 SER CB . 27681 1 328 . 1 1 154 154 SER N N 15 124.424 . . . . . . . . 154 SER N . 27681 1 329 . 1 1 155 155 SER H H 1 8.463 . . . . . . . . 155 SER H . 27681 1 330 . 1 1 155 155 SER CA C 13 56.53 . . . . . . . . 155 SER CA . 27681 1 331 . 1 1 155 155 SER CB C 13 65.069 . . . . . . . . 155 SER CB . 27681 1 332 . 1 1 155 155 SER N N 15 113.132 . . . . . . . . 155 SER N . 27681 1 333 . 1 1 159 159 PRO C C 13 175.028 . . . . . . . . 159 PRO C . 27681 1 334 . 1 1 159 159 PRO CA C 13 61.824 . . . . . . . . 159 PRO CA . 27681 1 335 . 1 1 160 160 GLU H H 1 7.598 . . . . . . . . 160 GLU H . 27681 1 336 . 1 1 160 160 GLU C C 13 179.855 . . . . . . . . 160 GLU C . 27681 1 337 . 1 1 160 160 GLU CA C 13 55.037 . . . . . . . . 160 GLU CA . 27681 1 338 . 1 1 160 160 GLU CB C 13 28.311 . . . . . . . . 160 GLU CB . 27681 1 339 . 1 1 160 160 GLU N N 15 112.436 . . . . . . . . 160 GLU N . 27681 1 340 . 1 1 161 161 GLY H H 1 7.685 . . . . . . . . 161 GLY H . 27681 1 341 . 1 1 161 161 GLY C C 13 179.952 . . . . . . . . 161 GLY C . 27681 1 342 . 1 1 161 161 GLY CA C 13 46.813 . . . . . . . . 161 GLY CA . 27681 1 343 . 1 1 161 161 GLY N N 15 106.68 . . . . . . . . 161 GLY N . 27681 1 344 . 1 1 162 162 THR H H 1 7.025 . . . . . . . . 162 THR H . 27681 1 345 . 1 1 162 162 THR C C 13 173.899 . . . . . . . . 162 THR C . 27681 1 346 . 1 1 162 162 THR CA C 13 60.517 . . . . . . . . 162 THR CA . 27681 1 347 . 1 1 162 162 THR N N 15 113.554 . . . . . . . . 162 THR N . 27681 1 348 . 1 1 163 163 LEU H H 1 9.459 . . . . . . . . 163 LEU H . 27681 1 349 . 1 1 163 163 LEU C C 13 174.631 . . . . . . . . 163 LEU C . 27681 1 350 . 1 1 163 163 LEU CA C 13 53.244 . . . . . . . . 163 LEU CA . 27681 1 351 . 1 1 163 163 LEU CB C 13 44.115 . . . . . . . . 163 LEU CB . 27681 1 352 . 1 1 163 163 LEU N N 15 135.077 . . . . . . . . 163 LEU N . 27681 1 353 . 1 1 164 164 THR H H 1 9.454 . . . . . . . . 164 THR H . 27681 1 354 . 1 1 164 164 THR C C 13 174.314 . . . . . . . . 164 THR C . 27681 1 355 . 1 1 164 164 THR CA C 13 61.217 . . . . . . . . 164 THR CA . 27681 1 356 . 1 1 164 164 THR CB C 13 70.002 . . . . . . . . 164 THR CB . 27681 1 357 . 1 1 164 164 THR N N 15 124.487 . . . . . . . . 164 THR N . 27681 1 358 . 1 1 165 165 VAL H H 1 8.818 . . . . . . . . 165 VAL H . 27681 1 359 . 1 1 165 165 VAL C C 13 173.023 . . . . . . . . 165 VAL C . 27681 1 360 . 1 1 165 165 VAL CA C 13 60.630 . . . . . . . . 165 VAL CA . 27681 1 361 . 1 1 165 165 VAL CB C 13 32.583 . . . . . . . . 165 VAL CB . 27681 1 362 . 1 1 165 165 VAL N N 15 128.574 . . . . . . . . 165 VAL N . 27681 1 363 . 1 1 166 166 GLU H H 1 9.023 . . . . . . . . 166 GLU H . 27681 1 364 . 1 1 166 166 GLU CA C 13 53.973 . . . . . . . . 166 GLU CA . 27681 1 365 . 1 1 166 166 GLU CB C 13 34.692 . . . . . . . . 166 GLU CB . 27681 1 366 . 1 1 166 166 GLU N N 15 121.858 . . . . . . . . 166 GLU N . 27681 1 367 . 1 1 167 167 ALA H H 1 9.373 . . . . . . . . 167 ALA H . 27681 1 368 . 1 1 167 167 ALA CA C 13 50.082 . . . . . . . . 167 ALA CA . 27681 1 369 . 1 1 167 167 ALA CB C 13 21.403 . . . . . . . . 167 ALA CB . 27681 1 370 . 1 1 167 167 ALA N N 15 120.529 . . . . . . . . 167 ALA N . 27681 1 371 . 1 1 168 168 PRO CA C 13 62.364 . . . . . . . . 168 PRO CA . 27681 1 372 . 1 1 168 168 PRO CB C 13 27.724 . . . . . . . . 168 PRO CB . 27681 1 373 . 1 1 169 169 MET H H 1 7.727 . . . . . . . . 169 MET H . 27681 1 374 . 1 1 169 169 MET C C 13 174.339 . . . . . . . . 169 MET C . 27681 1 375 . 1 1 169 169 MET CA C 13 51.955 . . . . . . . . 169 MET CA . 27681 1 376 . 1 1 169 169 MET CB C 13 31.28 . . . . . . . . 169 MET CB . 27681 1 377 . 1 1 169 169 MET N N 15 120.767 . . . . . . . . 169 MET N . 27681 1 378 . 1 1 170 170 PRO C C 13 176.423 . . . . . . . . 170 PRO C . 27681 1 379 . 1 1 170 170 PRO CA C 13 62.403 . . . . . . . . 170 PRO CA . 27681 1 380 . 1 1 171 171 LYS H H 1 8.293 . . . . . . . . 171 LYS H . 27681 1 381 . 1 1 171 171 LYS C C 13 176.573 . . . . . . . . 171 LYS C . 27681 1 382 . 1 1 171 171 LYS CA C 13 55.623 . . . . . . . . 171 LYS CA . 27681 1 383 . 1 1 171 171 LYS CB C 13 31.881 . . . . . . . . 171 LYS CB . 27681 1 384 . 1 1 171 171 LYS N N 15 122.322 . . . . . . . . 171 LYS N . 27681 1 385 . 1 1 172 172 LEU H H 1 8.206 . . . . . . . . 172 LEU H . 27681 1 386 . 1 1 172 172 LEU C C 13 177.242 . . . . . . . . 172 LEU C . 27681 1 387 . 1 1 172 172 LEU CA C 13 54.486 . . . . . . . . 172 LEU CA . 27681 1 388 . 1 1 172 172 LEU CB C 13 41.472 . . . . . . . . 172 LEU CB . 27681 1 389 . 1 1 172 172 LEU N N 15 124.636 . . . . . . . . 172 LEU N . 27681 1 390 . 1 1 173 173 ALA H H 1 8.290 . . . . . . . . 173 ALA H . 27681 1 391 . 1 1 173 173 ALA C C 13 177.829 . . . . . . . . 173 ALA C . 27681 1 392 . 1 1 173 173 ALA CA C 13 52.081 . . . . . . . . 173 ALA CA . 27681 1 393 . 1 1 173 173 ALA CB C 13 18.269 . . . . . . . . 173 ALA CB . 27681 1 394 . 1 1 173 173 ALA N N 15 125.539 . . . . . . . . 173 ALA N . 27681 1 395 . 1 1 174 174 THR H H 1 7.939 . . . . . . . . 174 THR H . 27681 1 396 . 1 1 174 174 THR C C 13 174.437 . . . . . . . . 174 THR C . 27681 1 397 . 1 1 174 174 THR CA C 13 61.312 . . . . . . . . 174 THR CA . 27681 1 398 . 1 1 174 174 THR CB C 13 69.328 . . . . . . . . 174 THR CB . 27681 1 399 . 1 1 174 174 THR N N 15 113.293 . . . . . . . . 174 THR N . 27681 1 400 . 1 1 175 175 GLN H H 1 8.242 . . . . . . . . 175 GLN H . 27681 1 401 . 1 1 175 175 GLN C C 13 175.031 . . . . . . . . 175 GLN C . 27681 1 402 . 1 1 175 175 GLN CA C 13 55.364 . . . . . . . . 175 GLN CA . 27681 1 403 . 1 1 175 175 GLN N N 15 123.342 . . . . . . . . 175 GLN N . 27681 1 404 . 1 1 176 176 SER H H 1 7.950 . . . . . . . . 176 SER H . 27681 1 405 . 1 1 176 176 SER C C 13 178.595 . . . . . . . . 176 SER C . 27681 1 406 . 1 1 176 176 SER CA C 13 59.713 . . . . . . . . 176 SER CA . 27681 1 407 . 1 1 176 176 SER CB C 13 64.163 . . . . . . . . 176 SER CB . 27681 1 408 . 1 1 176 176 SER N N 15 123.761 . . . . . . . . 176 SER N . 27681 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 27681 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _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 HNCO' . . . 27681 2 2 '3D HNCA' . . . 27681 2 3 '3D HNCACB' . . . 27681 2 4 '3D HNCACB' . . . 27681 2 5 '3D HN(CO)CA' . . . 27681 2 6 '3D HNCOCANNH' . . . 27681 2 7 '3D HN(CA)CO' . . . 27681 2 8 '3D HNCB' . . . 27681 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 49 49 SER H H 1 8.276 . . . . . . . . 49 SER H . 27681 2 2 . 1 1 49 49 SER CA C 13 58.540 . . . . . . . . 49 SER CA . 27681 2 3 . 1 1 49 49 SER CB C 13 64.805 . . . . . . . . 49 SER CB . 27681 2 4 . 1 1 49 49 SER N N 15 115.063 . . . . . . . . 49 SER N . 27681 2 5 . 1 1 64 64 GLU H H 1 8.210 . . . . . . . . 64 GLU H . 27681 2 6 . 1 1 64 64 GLU C C 13 175.257 . . . . . . . . 64 GLU C . 27681 2 7 . 1 1 64 64 GLU CA C 13 55.690 . . . . . . . . 64 GLU CA . 27681 2 8 . 1 1 64 64 GLU CB C 13 29.893 . . . . . . . . 64 GLU CB . 27681 2 9 . 1 1 64 64 GLU N N 15 125.401 . . . . . . . . 64 GLU N . 27681 2 10 . 1 1 65 65 SER H H 1 8.036 . . . . . . . . 65 SER H . 27681 2 11 . 1 1 65 65 SER CA C 13 55.275 . . . . . . . . 65 SER CA . 27681 2 12 . 1 1 65 65 SER CB C 13 63.499 . . . . . . . . 65 SER CB . 27681 2 13 . 1 1 65 65 SER N N 15 117.270 . . . . . . . . 65 SER N . 27681 2 14 . 1 1 66 66 PRO C C 13 175.621 . . . . . . . . 66 PRO C . 27681 2 15 . 1 1 67 67 ALA H H 1 8.349 . . . . . . . . 67 ALA H . 27681 2 16 . 1 1 67 67 ALA C C 13 177.585 . . . . . . . . 67 ALA C . 27681 2 17 . 1 1 67 67 ALA CA C 13 52.176 . . . . . . . . 67 ALA CA . 27681 2 18 . 1 1 67 67 ALA CB C 13 18.205 . . . . . . . . 67 ALA CB . 27681 2 19 . 1 1 67 67 ALA N N 15 125.291 . . . . . . . . 67 ALA N . 27681 2 20 . 1 1 68 68 VAL H H 1 8.040 . . . . . . . . 68 VAL H . 27681 2 21 . 1 1 68 68 VAL C C 13 175.707 . . . . . . . . 68 VAL C . 27681 2 22 . 1 1 68 68 VAL CA C 13 61.321 . . . . . . . . 68 VAL CA . 27681 2 23 . 1 1 68 68 VAL CB C 13 32.129 . . . . . . . . 68 VAL CB . 27681 2 24 . 1 1 68 68 VAL N N 15 119.639 . . . . . . . . 68 VAL N . 27681 2 25 . 1 1 69 69 ALA H H 1 8.207 . . . . . . . . 69 ALA H . 27681 2 26 . 1 1 69 69 ALA C C 13 176.781 . . . . . . . . 69 ALA C . 27681 2 27 . 1 1 69 69 ALA CA C 13 51.630 . . . . . . . . 69 ALA CA . 27681 2 28 . 1 1 69 69 ALA CB C 13 18.415 . . . . . . . . 69 ALA CB . 27681 2 29 . 1 1 69 69 ALA N N 15 127.597 . . . . . . . . 69 ALA N . 27681 2 30 . 1 1 110 110 THR H H 1 8.566 . . . . . . . . 110 THR H . 27681 2 31 . 1 1 110 110 THR CA C 13 61.220 . . . . . . . . 110 THR CA . 27681 2 32 . 1 1 110 110 THR CB C 13 70.473 . . . . . . . . 110 THR CB . 27681 2 33 . 1 1 110 110 THR N N 15 113.183 . . . . . . . . 110 THR N . 27681 2 34 . 1 1 123 123 LYS H H 1 7.534 . . . . . . . . 123 LYS H . 27681 2 35 . 1 1 123 123 LYS CA C 13 58.680 . . . . . . . . 123 LYS CA . 27681 2 36 . 1 1 123 123 LYS CB C 13 28.155 . . . . . . . . 123 LYS CB . 27681 2 37 . 1 1 123 123 LYS N N 15 120.599 . . . . . . . . 123 LYS N . 27681 2 38 . 1 1 148 148 VAL H H 1 6.992 . . . . . . . . 148 VAL H . 27681 2 39 . 1 1 148 148 VAL CA C 13 62.400 . . . . . . . . 148 VAL CA . 27681 2 40 . 1 1 148 148 VAL CB C 13 30.975 . . . . . . . . 148 VAL CB . 27681 2 41 . 1 1 148 148 VAL N N 15 120.727 . . . . . . . . 148 VAL N . 27681 2 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 27681 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name . _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 HNCO' . . . 27681 3 2 '3D HNCA' . . . 27681 3 3 '3D HNCACB' . . . 27681 3 4 '3D HNCACB' . . . 27681 3 5 '3D HN(CO)CA' . . . 27681 3 6 '3D HNCOCANNH' . . . 27681 3 7 '3D HN(CA)CO' . . . 27681 3 8 '3D HNCB' . . . 27681 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 49 49 SER H H 1 8.276 . . . . . . . . 49 SER H . 27681 3 2 . 1 1 49 49 SER CA C 13 58.540 . . . . . . . . 49 SER CA . 27681 3 3 . 1 1 49 49 SER CB C 13 64.805 . . . . . . . . 49 SER CB . 27681 3 4 . 1 1 49 49 SER N N 15 115.063 . . . . . . . . 49 SER N . 27681 3 5 . 1 1 64 64 GLU H H 1 8.210 . . . . . . . . 64 GLU H . 27681 3 6 . 1 1 64 64 GLU C C 13 175.257 . . . . . . . . 64 GLU C . 27681 3 7 . 1 1 64 64 GLU CA C 13 55.690 . . . . . . . . 64 GLU CA . 27681 3 8 . 1 1 64 64 GLU CB C 13 29.893 . . . . . . . . 64 GLU CB . 27681 3 9 . 1 1 64 64 GLU N N 15 125.401 . . . . . . . . 64 GLU N . 27681 3 10 . 1 1 65 65 SER H H 1 8.036 . . . . . . . . 65 SER H . 27681 3 11 . 1 1 65 65 SER CA C 13 55.275 . . . . . . . . 65 SER CA . 27681 3 12 . 1 1 65 65 SER CB C 13 63.499 . . . . . . . . 65 SER CB . 27681 3 13 . 1 1 65 65 SER N N 15 117.270 . . . . . . . . 65 SER N . 27681 3 14 . 1 1 66 66 PRO C C 13 175.621 . . . . . . . . 66 PRO C . 27681 3 15 . 1 1 67 67 ALA H H 1 8.349 . . . . . . . . 67 ALA H . 27681 3 16 . 1 1 67 67 ALA C C 13 177.585 . . . . . . . . 67 ALA C . 27681 3 17 . 1 1 67 67 ALA CA C 13 52.176 . . . . . . . . 67 ALA CA . 27681 3 18 . 1 1 67 67 ALA CB C 13 18.205 . . . . . . . . 67 ALA CB . 27681 3 19 . 1 1 67 67 ALA N N 15 125.291 . . . . . . . . 67 ALA N . 27681 3 20 . 1 1 68 68 VAL H H 1 8.040 . . . . . . . . 68 VAL H . 27681 3 21 . 1 1 68 68 VAL C C 13 175.707 . . . . . . . . 68 VAL C . 27681 3 22 . 1 1 68 68 VAL CA C 13 61.321 . . . . . . . . 68 VAL CA . 27681 3 23 . 1 1 68 68 VAL CB C 13 32.129 . . . . . . . . 68 VAL CB . 27681 3 24 . 1 1 68 68 VAL N N 15 119.639 . . . . . . . . 68 VAL N . 27681 3 25 . 1 1 69 69 ALA H H 1 8.207 . . . . . . . . 69 ALA H . 27681 3 26 . 1 1 69 69 ALA C C 13 176.781 . . . . . . . . 69 ALA C . 27681 3 27 . 1 1 69 69 ALA CA C 13 51.630 . . . . . . . . 69 ALA CA . 27681 3 28 . 1 1 69 69 ALA CB C 13 18.415 . . . . . . . . 69 ALA CB . 27681 3 29 . 1 1 69 69 ALA N N 15 127.597 . . . . . . . . 69 ALA N . 27681 3 30 . 1 1 110 110 THR H H 1 8.833 . . . . . . . . 110 THR H . 27681 3 31 . 1 1 110 110 THR CA C 13 61.791 . . . . . . . . 110 THR CA . 27681 3 32 . 1 1 110 110 THR CB C 13 71.132 . . . . . . . . 110 THR CB . 27681 3 33 . 1 1 110 110 THR N N 15 112.832 . . . . . . . . 110 THR N . 27681 3 34 . 1 1 114 114 LYS H H 1 8.556 . . . . . . . . 114 LYS H . 27681 3 35 . 1 1 114 114 LYS CA C 13 55.509 . . . . . . . . 114 LYS CA . 27681 3 36 . 1 1 114 114 LYS CB C 13 33.665 . . . . . . . . 114 LYS CB . 27681 3 37 . 1 1 114 114 LYS N N 15 123.595 . . . . . . . . 114 LYS N . 27681 3 38 . 1 1 123 123 LYS H H 1 7.093 . . . . . . . . 123 LYS H . 27681 3 39 . 1 1 123 123 LYS CA C 13 57.763 . . . . . . . . 123 LYS CA . 27681 3 40 . 1 1 123 123 LYS CB C 13 30.464 . . . . . . . . 123 LYS CB . 27681 3 41 . 1 1 123 123 LYS N N 15 122.642 . . . . . . . . 123 LYS N . 27681 3 42 . 1 1 148 148 VAL H H 1 6.992 . . . . . . . . 148 VAL H . 27681 3 43 . 1 1 148 148 VAL CA C 13 62.400 . . . . . . . . 148 VAL CA . 27681 3 44 . 1 1 148 148 VAL CB C 13 30.975 . . . . . . . . 148 VAL CB . 27681 3 45 . 1 1 148 148 VAL N N 15 120.727 . . . . . . . . 148 VAL N . 27681 3 stop_ save_