################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50305 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'assigned NaK1K K+' _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NCA' . . . 50305 1 2 '2D NCO' . . . 50305 1 3 '2D 13C/13C PDSD' . . . 50305 1 4 '3D NCACO' . . . 50305 1 5 '3D NCACB' . . . 50305 1 6 '3D NCOCA' . . . 50305 1 7 '3D CANCO' . . . 50305 1 8 '3D NCOCACB' . . . 50305 1 9 '3D NCACX' . . . 50305 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50305 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 12 12 VAL C C 13 178.304 0.090 . 1 . . . . . 29 VAL C . 50305 1 2 . 1 . 1 12 12 VAL CA C 13 67.592 0.151 . 1 . . . . . 29 VAL CA . 50305 1 3 . 1 . 1 12 12 VAL CB C 13 31.370 0.038 . 1 . . . . . 29 VAL CB . 50305 1 4 . 1 . 1 12 12 VAL N N 15 118.620 0.000 . 1 . . . . . 29 VAL N . 50305 1 5 . 1 . 1 13 13 LEU C C 13 180.324 0.051 . 1 . . . . . 30 LEU C . 50305 1 6 . 1 . 1 13 13 LEU CA C 13 58.301 0.128 . 1 . . . . . 30 LEU CA . 50305 1 7 . 1 . 1 13 13 LEU CB C 13 41.753 0.076 . 1 . . . . . 30 LEU CB . 50305 1 8 . 1 . 1 13 13 LEU CG C 13 26.366 0.000 . 1 . . . . . 30 LEU CG . 50305 1 9 . 1 . 1 13 13 LEU N N 15 118.418 0.318 . 1 . . . . . 30 LEU N . 50305 1 10 . 1 . 1 14 14 THR C C 13 176.394 0.042 . 1 . . . . . 31 THR C . 50305 1 11 . 1 . 1 14 14 THR CA C 13 68.644 0.077 . 1 . . . . . 31 THR CA . 50305 1 12 . 1 . 1 14 14 THR CB C 13 67.775 0.000 . 1 . . . . . 31 THR CB . 50305 1 13 . 1 . 1 14 14 THR N N 15 121.214 0.232 . 1 . . . . . 31 THR N . 50305 1 14 . 1 . 1 15 15 ILE C C 13 178.375 0.000 . 1 . . . . . 32 ILE C . 50305 1 15 . 1 . 1 15 15 ILE CA C 13 65.005 0.090 . 1 . . . . . 32 ILE CA . 50305 1 16 . 1 . 1 15 15 ILE CB C 13 36.262 0.171 . 1 . . . . . 32 ILE CB . 50305 1 17 . 1 . 1 15 15 ILE CG1 C 13 28.852 0.000 . 1 . . . . . 32 ILE CG1 . 50305 1 18 . 1 . 1 15 15 ILE CG2 C 13 17.668 0.000 . 1 . . . . . 32 ILE CG2 . 50305 1 19 . 1 . 1 15 15 ILE N N 15 121.783 0.304 . 1 . . . . . 32 ILE N . 50305 1 20 . 1 . 1 16 16 LEU C C 13 180.370 0.086 . 1 . . . . . 33 LEU C . 50305 1 21 . 1 . 1 16 16 LEU CA C 13 58.276 0.080 . 1 . . . . . 33 LEU CA . 50305 1 22 . 1 . 1 16 16 LEU CB C 13 41.753 0.076 . 1 . . . . . 33 LEU CB . 50305 1 23 . 1 . 1 16 16 LEU CG C 13 26.366 0.000 . 1 . . . . . 33 LEU CG . 50305 1 24 . 1 . 1 16 16 LEU N N 15 118.588 0.156 . 1 . . . . . 33 LEU N . 50305 1 25 . 1 . 1 17 17 THR C C 13 179.171 0.066 . 1 . . . . . 34 THR C . 50305 1 26 . 1 . 1 17 17 THR CA C 13 67.950 0.197 . 1 . . . . . 34 THR CA . 50305 1 27 . 1 . 1 17 17 THR CB C 13 68.711 0.085 . 1 . . . . . 34 THR CB . 50305 1 28 . 1 . 1 17 17 THR N N 15 121.184 0.228 . 1 . . . . . 34 THR N . 50305 1 29 . 1 . 1 18 18 LEU C C 13 180.327 0.017 . 1 . . . . . 35 LEU C . 50305 1 30 . 1 . 1 18 18 LEU CA C 13 58.578 0.089 . 1 . . . . . 35 LEU CA . 50305 1 31 . 1 . 1 18 18 LEU CB C 13 42.143 0.000 . 1 . . . . . 35 LEU CB . 50305 1 32 . 1 . 1 18 18 LEU CG C 13 26.529 0.000 . 1 . . . . . 35 LEU CG . 50305 1 33 . 1 . 1 18 18 LEU N N 15 126.593 0.103 . 1 . . . . . 35 LEU N . 50305 1 34 . 1 . 1 19 19 ILE C C 13 177.266 0.055 . 1 . . . . . 36 ILE C . 50305 1 35 . 1 . 1 19 19 ILE CA C 13 66.407 0.035 . 1 . . . . . 36 ILE CA . 50305 1 36 . 1 . 1 19 19 ILE CB C 13 38.379 0.066 . 1 . . . . . 36 ILE CB . 50305 1 37 . 1 . 1 19 19 ILE N N 15 122.420 0.196 . 1 . . . . . 36 ILE N . 50305 1 38 . 1 . 1 20 20 SER C C 13 176.127 0.068 . 1 . . . . . 37 SER C . 50305 1 39 . 1 . 1 20 20 SER CA C 13 63.955 0.054 . 1 . . . . . 37 SER CA . 50305 1 40 . 1 . 1 20 20 SER CB C 13 63.318 0.049 . 1 . . . . . 37 SER CB . 50305 1 41 . 1 . 1 20 20 SER N N 15 115.866 0.224 . 1 . . . . . 37 SER N . 50305 1 42 . 1 . 1 21 21 GLY C C 13 175.002 0.023 . 1 . . . . . 38 GLY C . 50305 1 43 . 1 . 1 21 21 GLY CA C 13 46.943 0.060 . 1 . . . . . 38 GLY CA . 50305 1 44 . 1 . 1 21 21 GLY N N 15 107.576 0.131 . 1 . . . . . 38 GLY N . 50305 1 45 . 1 . 1 22 22 THR C C 13 177.252 0.132 . 1 . . . . . 39 THR C . 50305 1 46 . 1 . 1 22 22 THR CA C 13 67.879 0.113 . 1 . . . . . 39 THR CA . 50305 1 47 . 1 . 1 22 22 THR CB C 13 68.174 0.000 . 1 . . . . . 39 THR CB . 50305 1 48 . 1 . 1 22 22 THR CG2 C 13 21.027 0.024 . 1 . . . . . 39 THR CG2 . 50305 1 49 . 1 . 1 22 22 THR N N 15 118.448 0.030 . 1 . . . . . 39 THR N . 50305 1 50 . 1 . 1 23 23 ILE C C 13 178.118 0.046 . 1 . . . . . 40 ILE C . 50305 1 51 . 1 . 1 23 23 ILE CA C 13 65.398 0.070 . 1 . . . . . 40 ILE CA . 50305 1 52 . 1 . 1 23 23 ILE CB C 13 38.487 0.050 . 1 . . . . . 40 ILE CB . 50305 1 53 . 1 . 1 23 23 ILE CG1 C 13 28.917 0.000 . 1 . . . . . 40 ILE CG1 . 50305 1 54 . 1 . 1 23 23 ILE N N 15 120.106 0.120 . 1 . . . . . 40 ILE N . 50305 1 55 . 1 . 1 24 24 PHE C C 13 177.021 0.051 . 1 . . . . . 41 PHE C . 50305 1 56 . 1 . 1 24 24 PHE CA C 13 63.112 0.103 . 1 . . . . . 41 PHE CA . 50305 1 57 . 1 . 1 24 24 PHE CB C 13 38.336 0.083 . 1 . . . . . 41 PHE CB . 50305 1 58 . 1 . 1 24 24 PHE N N 15 121.595 0.228 . 1 . . . . . 41 PHE N . 50305 1 59 . 1 . 1 25 25 TYR C C 13 178.454 0.102 . 1 . . . . . 42 TYR C . 50305 1 60 . 1 . 1 25 25 TYR CA C 13 62.462 0.083 . 1 . . . . . 42 TYR CA . 50305 1 61 . 1 . 1 25 25 TYR CB C 13 37.469 0.021 . 1 . . . . . 42 TYR CB . 50305 1 62 . 1 . 1 25 25 TYR N N 15 116.153 0.089 . 1 . . . . . 42 TYR N . 50305 1 63 . 1 . 1 26 26 SER CA C 13 60.837 0.057 . 1 . . . . . 43 SER CA . 50305 1 64 . 1 . 1 26 26 SER CB C 13 64.097 0.063 . 1 . . . . . 43 SER CB . 50305 1 65 . 1 . 1 26 26 SER N N 15 114.017 0.042 . 1 . . . . . 43 SER N . 50305 1 66 . 1 . 1 28 28 VAL C C 13 177.031 0.040 . 1 . . . . . 45 VAL C . 50305 1 67 . 1 . 1 28 28 VAL CA C 13 65.248 0.057 . 1 . . . . . 45 VAL CA . 50305 1 68 . 1 . 1 28 28 VAL CB C 13 31.915 0.023 . 1 . . . . . 45 VAL CB . 50305 1 69 . 1 . 1 28 28 VAL CG1 C 13 21.066 0.000 . 2 . . . . . 45 VAL CG1 . 50305 1 70 . 1 . 1 28 28 VAL CG2 C 13 22.577 0.000 . 2 . . . . . 45 VAL CG2 . 50305 1 71 . 1 . 1 28 28 VAL N N 15 119.950 0.000 . 1 . . . . . 45 VAL N . 50305 1 72 . 1 . 1 29 29 GLU C C 13 176.672 0.041 . 1 . . . . . 46 GLU C . 50305 1 73 . 1 . 1 29 29 GLU CA C 13 55.583 0.049 . 1 . . . . . 46 GLU CA . 50305 1 74 . 1 . 1 29 29 GLU CB C 13 29.593 0.096 . 1 . . . . . 46 GLU CB . 50305 1 75 . 1 . 1 29 29 GLU CG C 13 36.721 0.058 . 1 . . . . . 46 GLU CG . 50305 1 76 . 1 . 1 29 29 GLU CD C 13 181.786 0.006 . 1 . . . . . 46 GLU CD . 50305 1 77 . 1 . 1 29 29 GLU N N 15 111.923 0.081 . 1 . . . . . 46 GLU N . 50305 1 78 . 1 . 1 30 30 GLY C C 13 174.220 0.051 . 1 . . . . . 47 GLY C . 50305 1 79 . 1 . 1 30 30 GLY CA C 13 46.693 0.042 . 1 . . . . . 47 GLY CA . 50305 1 80 . 1 . 1 30 30 GLY N N 15 105.607 0.060 . 1 . . . . . 47 GLY N . 50305 1 81 . 1 . 1 31 31 LEU C C 13 177.770 0.016 . 1 . . . . . 48 LEU C . 50305 1 82 . 1 . 1 31 31 LEU CA C 13 54.369 0.085 . 1 . . . . . 48 LEU CA . 50305 1 83 . 1 . 1 31 31 LEU CB C 13 42.525 0.052 . 1 . . . . . 48 LEU CB . 50305 1 84 . 1 . 1 31 31 LEU CG C 13 27.398 0.000 . 1 . . . . . 48 LEU CG . 50305 1 85 . 1 . 1 31 31 LEU CD1 C 13 22.736 0.018 . 2 . . . . . 48 LEU CD1 . 50305 1 86 . 1 . 1 31 31 LEU CD2 C 13 24.996 0.014 . 2 . . . . . 48 LEU CD2 . 50305 1 87 . 1 . 1 31 31 LEU N N 15 119.213 0.055 . 1 . . . . . 48 LEU N . 50305 1 88 . 1 . 1 32 32 ARG C C 13 176.473 0.014 . 1 . . . . . 49 ARG C . 50305 1 89 . 1 . 1 32 32 ARG CA C 13 55.307 0.065 . 1 . . . . . 49 ARG CA . 50305 1 90 . 1 . 1 32 32 ARG CB C 13 30.870 0.018 . 1 . . . . . 49 ARG CB . 50305 1 91 . 1 . 1 32 32 ARG CG C 13 27.190 0.040 . 1 . . . . . 49 ARG CG . 50305 1 92 . 1 . 1 32 32 ARG CD C 13 43.879 0.000 . 1 . . . . . 49 ARG CD . 50305 1 93 . 1 . 1 32 32 ARG N N 15 122.011 0.113 . 1 . . . . . 49 ARG N . 50305 1 94 . 1 . 1 33 33 PRO C C 13 177.615 0.061 . 1 . . . . . 50 PRO C . 50305 1 95 . 1 . 1 33 33 PRO CA C 13 66.939 0.048 . 1 . . . . . 50 PRO CA . 50305 1 96 . 1 . 1 33 33 PRO CB C 13 31.879 0.004 . 1 . . . . . 50 PRO CB . 50305 1 97 . 1 . 1 33 33 PRO CG C 13 28.043 0.024 . 1 . . . . . 50 PRO CG . 50305 1 98 . 1 . 1 33 33 PRO CD C 13 49.788 0.031 . 1 . . . . . 50 PRO CD . 50305 1 99 . 1 . 1 33 33 PRO N N 15 136.559 0.158 . 1 . . . . . 50 PRO N . 50305 1 100 . 1 . 1 34 34 ILE C C 13 176.024 0.042 . 1 . . . . . 51 ILE C . 50305 1 101 . 1 . 1 34 34 ILE CA C 13 64.027 0.052 . 1 . . . . . 51 ILE CA . 50305 1 102 . 1 . 1 34 34 ILE CB C 13 36.675 0.068 . 1 . . . . . 51 ILE CB . 50305 1 103 . 1 . 1 34 34 ILE N N 15 114.515 0.155 . 1 . . . . . 51 ILE N . 50305 1 104 . 1 . 1 35 35 ASP C C 13 177.434 0.047 . 1 . . . . . 52 ASP C . 50305 1 105 . 1 . 1 35 35 ASP CA C 13 57.073 0.031 . 1 . . . . . 52 ASP CA . 50305 1 106 . 1 . 1 35 35 ASP CB C 13 40.671 0.028 . 1 . . . . . 52 ASP CB . 50305 1 107 . 1 . 1 35 35 ASP CG C 13 178.600 0.017 . 1 . . . . . 52 ASP CG . 50305 1 108 . 1 . 1 35 35 ASP N N 15 122.345 0.134 . 1 . . . . . 52 ASP N . 50305 1 109 . 1 . 1 36 36 ALA C C 13 180.400 0.034 . 1 . . . . . 53 ALA C . 50305 1 110 . 1 . 1 36 36 ALA CA C 13 55.061 0.046 . 1 . . . . . 53 ALA CA . 50305 1 111 . 1 . 1 36 36 ALA CB C 13 20.906 0.098 . 1 . . . . . 53 ALA CB . 50305 1 112 . 1 . 1 36 36 ALA N N 15 122.934 0.055 . 1 . . . . . 53 ALA N . 50305 1 113 . 1 . 1 37 37 LEU C C 13 177.780 0.081 . 1 . . . . . 54 LEU C . 50305 1 114 . 1 . 1 37 37 LEU CA C 13 58.164 0.040 . 1 . . . . . 54 LEU CA . 50305 1 115 . 1 . 1 37 37 LEU CB C 13 40.612 0.052 . 1 . . . . . 54 LEU CB . 50305 1 116 . 1 . 1 37 37 LEU CG C 13 27.813 0.048 . 1 . . . . . 54 LEU CG . 50305 1 117 . 1 . 1 37 37 LEU CD1 C 13 22.637 0.025 . 2 . . . . . 54 LEU CD1 . 50305 1 118 . 1 . 1 37 37 LEU CD2 C 13 26.800 0.018 . 2 . . . . . 54 LEU CD2 . 50305 1 119 . 1 . 1 37 37 LEU N N 15 123.978 0.053 . 1 . . . . . 54 LEU N . 50305 1 120 . 1 . 1 38 38 TYR C C 13 175.934 0.053 . 1 . . . . . 55 TYR C . 50305 1 121 . 1 . 1 38 38 TYR CA C 13 61.010 0.051 . 1 . . . . . 55 TYR CA . 50305 1 122 . 1 . 1 38 38 TYR CB C 13 38.920 0.059 . 1 . . . . . 55 TYR CB . 50305 1 123 . 1 . 1 38 38 TYR CG C 13 127.032 0.218 . 1 . . . . . 55 TYR CG . 50305 1 124 . 1 . 1 38 38 TYR CD1 C 13 133.202 0.087 . 1 . . . . . 55 TYR CD1 . 50305 1 125 . 1 . 1 38 38 TYR CD2 C 13 133.202 0.087 . 1 . . . . . 55 TYR CD2 . 50305 1 126 . 1 . 1 38 38 TYR CE1 C 13 117.185 0.093 . 1 . . . . . 55 TYR CE1 . 50305 1 127 . 1 . 1 38 38 TYR CE2 C 13 117.185 0.093 . 1 . . . . . 55 TYR CE2 . 50305 1 128 . 1 . 1 38 38 TYR N N 15 120.483 0.084 . 1 . . . . . 55 TYR N . 50305 1 129 . 1 . 1 39 39 PHE C C 13 178.217 0.072 . 1 . . . . . 56 PHE C . 50305 1 130 . 1 . 1 39 39 PHE CA C 13 60.521 0.094 . 1 . . . . . 56 PHE CA . 50305 1 131 . 1 . 1 39 39 PHE CB C 13 37.941 0.064 . 1 . . . . . 56 PHE CB . 50305 1 132 . 1 . 1 39 39 PHE CD1 C 13 130.101 0.000 . 1 . . . . . 56 PHE CD1 . 50305 1 133 . 1 . 1 39 39 PHE CD2 C 13 130.101 0.000 . 1 . . . . . 56 PHE CD2 . 50305 1 134 . 1 . 1 39 39 PHE N N 15 120.354 0.091 . 1 . . . . . 56 PHE N . 50305 1 135 . 1 . 1 40 40 SER C C 13 176.316 0.072 . 1 . . . . . 57 SER C . 50305 1 136 . 1 . 1 40 40 SER CA C 13 64.826 0.122 . 1 . . . . . 57 SER CA . 50305 1 137 . 1 . 1 40 40 SER CB C 13 62.361 0.041 . 1 . . . . . 57 SER CB . 50305 1 138 . 1 . 1 40 40 SER N N 15 119.365 0.165 . 1 . . . . . 57 SER N . 50305 1 139 . 1 . 1 41 41 VAL C C 13 177.983 0.056 . 1 . . . . . 58 VAL C . 50305 1 140 . 1 . 1 41 41 VAL CA C 13 67.500 0.096 . 1 . . . . . 58 VAL CA . 50305 1 141 . 1 . 1 41 41 VAL CB C 13 31.955 0.056 . 1 . . . . . 58 VAL CB . 50305 1 142 . 1 . 1 41 41 VAL CG1 C 13 23.749 0.010 . 2 . . . . . 58 VAL CG1 . 50305 1 143 . 1 . 1 41 41 VAL CG2 C 13 21.379 0.038 . 2 . . . . . 58 VAL CG2 . 50305 1 144 . 1 . 1 41 41 VAL N N 15 121.349 0.193 . 1 . . . . . 58 VAL N . 50305 1 145 . 1 . 1 42 42 VAL C C 13 176.751 0.084 . 1 . . . . . 59 VAL C . 50305 1 146 . 1 . 1 42 42 VAL CA C 13 66.298 0.060 . 1 . . . . . 59 VAL CA . 50305 1 147 . 1 . 1 42 42 VAL CB C 13 32.516 0.031 . 1 . . . . . 59 VAL CB . 50305 1 148 . 1 . 1 42 42 VAL CG1 C 13 24.773 0.004 . 2 . . . . . 59 VAL CG1 . 50305 1 149 . 1 . 1 42 42 VAL CG2 C 13 23.622 0.016 . 2 . . . . . 59 VAL CG2 . 50305 1 150 . 1 . 1 42 42 VAL N N 15 121.712 0.193 . 1 . . . . . 59 VAL N . 50305 1 151 . 1 . 1 43 43 THR C C 13 175.219 0.053 . 1 . . . . . 60 THR C . 50305 1 152 . 1 . 1 43 43 THR CA C 13 68.153 0.057 . 1 . . . . . 60 THR CA . 50305 1 153 . 1 . 1 43 43 THR CG2 C 13 20.890 0.000 . 1 . . . . . 60 THR CG2 . 50305 1 154 . 1 . 1 43 43 THR N N 15 119.402 0.193 . 1 . . . . . 60 THR N . 50305 1 155 . 1 . 1 44 44 LEU C C 13 175.235 0.081 . 1 . . . . . 61 LEU C . 50305 1 156 . 1 . 1 44 44 LEU CA C 13 57.897 0.056 . 1 . . . . . 61 LEU CA . 50305 1 157 . 1 . 1 44 44 LEU CB C 13 43.848 0.103 . 1 . . . . . 61 LEU CB . 50305 1 158 . 1 . 1 44 44 LEU CG C 13 26.248 0.080 . 1 . . . . . 61 LEU CG . 50305 1 159 . 1 . 1 44 44 LEU N N 15 120.992 0.209 . 1 . . . . . 61 LEU N . 50305 1 160 . 1 . 1 45 45 THR C C 13 176.734 0.026 . 1 . . . . . 62 THR C . 50305 1 161 . 1 . 1 45 45 THR CA C 13 61.416 0.086 . 1 . . . . . 62 THR CA . 50305 1 162 . 1 . 1 45 45 THR CB C 13 69.357 0.061 . 1 . . . . . 62 THR CB . 50305 1 163 . 1 . 1 45 45 THR CG2 C 13 21.452 0.000 . 1 . . . . . 62 THR CG2 . 50305 1 164 . 1 . 1 45 45 THR N N 15 97.054 0.094 . 1 . . . . . 62 THR N . 50305 1 165 . 1 . 1 46 46 THR C C 13 172.838 0.059 . 1 . . . . . 63 THR C . 50305 1 166 . 1 . 1 46 46 THR CA C 13 63.524 0.061 . 1 . . . . . 63 THR CA . 50305 1 167 . 1 . 1 46 46 THR CB C 13 69.369 0.073 . 1 . . . . . 63 THR CB . 50305 1 168 . 1 . 1 46 46 THR CG2 C 13 20.654 0.095 . 1 . . . . . 63 THR CG2 . 50305 1 169 . 1 . 1 46 46 THR N N 15 109.996 0.081 . 1 . . . . . 63 THR N . 50305 1 170 . 1 . 1 47 47 VAL C C 13 180.028 0.061 . 1 . . . . . 64 VAL C . 50305 1 171 . 1 . 1 47 47 VAL CA C 13 66.067 0.079 . 1 . . . . . 64 VAL CA . 50305 1 172 . 1 . 1 47 47 VAL CB C 13 31.488 0.063 . 1 . . . . . 64 VAL CB . 50305 1 173 . 1 . 1 47 47 VAL CG1 C 13 20.614 0.083 . 2 . . . . . 64 VAL CG1 . 50305 1 174 . 1 . 1 47 47 VAL CG2 C 13 22.382 0.041 . 2 . . . . . 64 VAL CG2 . 50305 1 175 . 1 . 1 47 47 VAL N N 15 122.348 0.139 . 1 . . . . . 64 VAL N . 50305 1 176 . 1 . 1 48 48 GLY C C 13 175.511 0.042 . 1 . . . . . 65 GLY C . 50305 1 177 . 1 . 1 48 48 GLY CA C 13 48.473 0.058 . 1 . . . . . 65 GLY CA . 50305 1 178 . 1 . 1 48 48 GLY N N 15 103.057 0.067 . 1 . . . . . 65 GLY N . 50305 1 179 . 1 . 1 49 49 PHE C C 13 178.362 0.052 . 1 . . . . . 66 PHE C . 50305 1 180 . 1 . 1 49 49 PHE CA C 13 60.626 0.071 . 1 . . . . . 66 PHE CA . 50305 1 181 . 1 . 1 49 49 PHE N N 15 116.219 0.036 . 1 . . . . . 66 PHE N . 50305 1 182 . 1 . 1 50 50 GLY C C 13 174.465 0.070 . 1 . . . . . 67 GLY C . 50305 1 183 . 1 . 1 50 50 GLY CA C 13 44.900 0.061 . 1 . . . . . 67 GLY CA . 50305 1 184 . 1 . 1 50 50 GLY N N 15 102.843 0.055 . 1 . . . . . 67 GLY N . 50305 1 185 . 1 . 1 51 51 ASP C C 13 176.072 0.065 . 1 . . . . . 68 ASP C . 50305 1 186 . 1 . 1 51 51 ASP CA C 13 55.531 0.051 . 1 . . . . . 68 ASP CA . 50305 1 187 . 1 . 1 51 51 ASP CB C 13 36.436 0.059 . 1 . . . . . 68 ASP CB . 50305 1 188 . 1 . 1 51 51 ASP CG C 13 179.702 0.011 . 1 . . . . . 68 ASP CG . 50305 1 189 . 1 . 1 51 51 ASP N N 15 120.369 0.050 . 1 . . . . . 68 ASP N . 50305 1 190 . 1 . 1 52 52 PHE C C 13 173.684 0.046 . 1 . . . . . 69 PHE C . 50305 1 191 . 1 . 1 52 52 PHE CA C 13 56.675 0.056 . 1 . . . . . 69 PHE CA . 50305 1 192 . 1 . 1 52 52 PHE N N 15 115.755 0.038 . 1 . . . . . 69 PHE N . 50305 1 193 . 1 . 1 53 53 SER C C 13 170.761 0.042 . 1 . . . . . 70 SER C . 50305 1 194 . 1 . 1 53 53 SER CA C 13 56.790 0.034 . 1 . . . . . 70 SER CA . 50305 1 195 . 1 . 1 53 53 SER CB C 13 61.510 0.028 . 1 . . . . . 70 SER CB . 50305 1 196 . 1 . 1 53 53 SER N N 15 112.458 0.046 . 1 . . . . . 70 SER N . 50305 1 197 . 1 . 1 54 54 PRO C C 13 175.851 0.111 . 1 . . . . . 71 PRO C . 50305 1 198 . 1 . 1 54 54 PRO CA C 13 62.687 0.038 . 1 . . . . . 71 PRO CA . 50305 1 199 . 1 . 1 54 54 PRO CB C 13 31.562 0.033 . 1 . . . . . 71 PRO CB . 50305 1 200 . 1 . 1 54 54 PRO CG C 13 28.953 0.012 . 1 . . . . . 71 PRO CG . 50305 1 201 . 1 . 1 54 54 PRO CD C 13 49.555 0.025 . 1 . . . . . 71 PRO CD . 50305 1 202 . 1 . 1 54 54 PRO N N 15 135.287 0.060 . 1 . . . . . 71 PRO N . 50305 1 203 . 1 . 1 55 55 GLN C C 13 177.836 0.092 . 1 . . . . . 72 GLN C . 50305 1 204 . 1 . 1 55 55 GLN CA C 13 54.910 0.083 . 1 . . . . . 72 GLN CA . 50305 1 205 . 1 . 1 55 55 GLN CB C 13 31.150 0.050 . 1 . . . . . 72 GLN CB . 50305 1 206 . 1 . 1 55 55 GLN CG C 13 34.060 0.045 . 1 . . . . . 72 GLN CG . 50305 1 207 . 1 . 1 55 55 GLN CD C 13 180.312 0.132 . 1 . . . . . 72 GLN CD . 50305 1 208 . 1 . 1 55 55 GLN N N 15 121.558 0.158 . 1 . . . . . 72 GLN N . 50305 1 209 . 1 . 1 56 56 THR C C 13 175.286 0.054 . 1 . . . . . 73 THR C . 50305 1 210 . 1 . 1 56 56 THR CA C 13 60.312 0.054 . 1 . . . . . 73 THR CA . 50305 1 211 . 1 . 1 56 56 THR CB C 13 71.945 0.057 . 1 . . . . . 73 THR CB . 50305 1 212 . 1 . 1 56 56 THR CG2 C 13 21.579 0.066 . 1 . . . . . 73 THR CG2 . 50305 1 213 . 1 . 1 56 56 THR N N 15 115.153 0.111 . 1 . . . . . 73 THR N . 50305 1 214 . 1 . 1 57 57 ASP C C 13 179.024 0.058 . 1 . . . . . 74 ASP C . 50305 1 215 . 1 . 1 57 57 ASP CA C 13 58.068 0.036 . 1 . . . . . 74 ASP CA . 50305 1 216 . 1 . 1 57 57 ASP CB C 13 39.054 0.073 . 1 . . . . . 74 ASP CB . 50305 1 217 . 1 . 1 57 57 ASP N N 15 125.777 0.067 . 1 . . . . . 74 ASP N . 50305 1 218 . 1 . 1 58 58 PHE C C 13 178.224 0.034 . 1 . . . . . 75 PHE C . 50305 1 219 . 1 . 1 58 58 PHE CA C 13 58.466 0.206 . 1 . . . . . 75 PHE CA . 50305 1 220 . 1 . 1 58 58 PHE N N 15 119.981 0.046 . 1 . . . . . 75 PHE N . 50305 1 221 . 1 . 1 59 59 GLY C C 13 178.683 0.040 . 1 . . . . . 76 GLY C . 50305 1 222 . 1 . 1 59 59 GLY CA C 13 46.798 0.063 . 1 . . . . . 76 GLY CA . 50305 1 223 . 1 . 1 59 59 GLY N N 15 107.593 0.042 . 1 . . . . . 76 GLY N . 50305 1 224 . 1 . 1 60 60 LYS C C 13 177.692 0.062 . 1 . . . . . 77 LYS C . 50305 1 225 . 1 . 1 60 60 LYS CA C 13 61.385 0.049 . 1 . . . . . 77 LYS CA . 50305 1 226 . 1 . 1 60 60 LYS CB C 13 32.905 0.020 . 1 . . . . . 77 LYS CB . 50305 1 227 . 1 . 1 60 60 LYS CG C 13 26.734 0.023 . 1 . . . . . 77 LYS CG . 50305 1 228 . 1 . 1 60 60 LYS CD C 13 29.718 0.011 . 1 . . . . . 77 LYS CD . 50305 1 229 . 1 . 1 60 60 LYS CE C 13 42.603 0.025 . 1 . . . . . 77 LYS CE . 50305 1 230 . 1 . 1 60 60 LYS N N 15 128.641 0.031 . 1 . . . . . 77 LYS N . 50305 1 231 . 1 . 1 61 61 ILE C C 13 177.761 0.072 . 1 . . . . . 78 ILE C . 50305 1 232 . 1 . 1 61 61 ILE CA C 13 64.973 0.093 . 1 . . . . . 78 ILE CA . 50305 1 233 . 1 . 1 61 61 ILE CB C 13 37.104 0.076 . 1 . . . . . 78 ILE CB . 50305 1 234 . 1 . 1 61 61 ILE CG2 C 13 17.434 0.000 . 1 . . . . . 78 ILE CG2 . 50305 1 235 . 1 . 1 61 61 ILE N N 15 119.138 0.171 . 1 . . . . . 78 ILE N . 50305 1 236 . 1 . 1 62 62 PHE C C 13 176.337 0.039 . 1 . . . . . 79 PHE C . 50305 1 237 . 1 . 1 62 62 PHE CA C 13 62.334 0.059 . 1 . . . . . 79 PHE CA . 50305 1 238 . 1 . 1 62 62 PHE CB C 13 42.513 0.000 . 1 . . . . . 79 PHE CB . 50305 1 239 . 1 . 1 62 62 PHE N N 15 118.666 0.104 . 1 . . . . . 79 PHE N . 50305 1 240 . 1 . 1 63 63 THR C C 13 174.719 0.063 . 1 . . . . . 80 THR C . 50305 1 241 . 1 . 1 63 63 THR CA C 13 67.293 0.052 . 1 . . . . . 80 THR CA . 50305 1 242 . 1 . 1 63 63 THR CB C 13 68.782 0.075 . 1 . . . . . 80 THR CB . 50305 1 243 . 1 . 1 63 63 THR CG2 C 13 21.144 0.088 . 1 . . . . . 80 THR CG2 . 50305 1 244 . 1 . 1 63 63 THR N N 15 113.530 0.086 . 1 . . . . . 80 THR N . 50305 1 245 . 1 . 1 64 64 ILE C C 13 175.498 0.063 . 1 . . . . . 81 ILE C . 50305 1 246 . 1 . 1 64 64 ILE CA C 13 66.478 0.113 . 1 . . . . . 81 ILE CA . 50305 1 247 . 1 . 1 64 64 ILE CB C 13 38.221 0.009 . 1 . . . . . 81 ILE CB . 50305 1 248 . 1 . 1 64 64 ILE N N 15 120.529 0.165 . 1 . . . . . 81 ILE N . 50305 1 249 . 1 . 1 65 65 LEU C C 13 176.924 0.066 . 1 . . . . . 82 LEU C . 50305 1 250 . 1 . 1 65 65 LEU CA C 13 57.907 0.055 . 1 . . . . . 82 LEU CA . 50305 1 251 . 1 . 1 65 65 LEU CB C 13 41.265 0.074 . 1 . . . . . 82 LEU CB . 50305 1 252 . 1 . 1 65 65 LEU N N 15 116.293 0.100 . 1 . . . . . 82 LEU N . 50305 1 253 . 1 . 1 66 66 TYR C C 13 177.064 0.059 . 1 . . . . . 83 TYR C . 50305 1 254 . 1 . 1 66 66 TYR CA C 13 62.505 0.080 . 1 . . . . . 83 TYR CA . 50305 1 255 . 1 . 1 66 66 TYR CB C 13 40.669 0.073 . 1 . . . . . 83 TYR CB . 50305 1 256 . 1 . 1 66 66 TYR N N 15 120.446 0.093 . 1 . . . . . 83 TYR N . 50305 1 257 . 1 . 1 67 67 ILE C C 13 178.145 0.084 . 1 . . . . . 84 ILE C . 50305 1 258 . 1 . 1 67 67 ILE CA C 13 65.392 0.079 . 1 . . . . . 84 ILE CA . 50305 1 259 . 1 . 1 67 67 ILE CB C 13 38.168 0.073 . 1 . . . . . 84 ILE CB . 50305 1 260 . 1 . 1 67 67 ILE N N 15 115.929 0.042 . 1 . . . . . 84 ILE N . 50305 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_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50305 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'assigned NaK1K Na+' _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 $chem_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 10 '2D NCA' . . . 50305 2 11 '2D NCO' . . . 50305 2 12 '2D 13C/13C PDSD' . . . 50305 2 13 '3D NCACO' . . . 50305 2 14 '3D NCACB' . . . 50305 2 15 '3D NCOCA' . . . 50305 2 16 '3D CANCO' . . . 50305 2 17 '3D NCOCACB' . . . 50305 2 18 '3D NCACX' . . . 50305 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50305 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 12 12 VAL C C 13 178.027 0.130 . 1 . . . . . 29 VAL C . 50305 2 2 . 1 . 1 12 12 VAL CA C 13 67.374 0.088 . 1 . . . . . 29 VAL CA . 50305 2 3 . 1 . 1 12 12 VAL CB C 13 31.290 0.000 . 1 . . . . . 29 VAL CB . 50305 2 4 . 1 . 1 12 12 VAL N N 15 118.413 0.517 . 1 . . . . . 29 VAL N . 50305 2 5 . 1 . 1 13 13 LEU C C 13 180.209 0.066 . 1 . . . . . 30 LEU C . 50305 2 6 . 1 . 1 13 13 LEU CA C 13 58.157 0.126 . 1 . . . . . 30 LEU CA . 50305 2 7 . 1 . 1 13 13 LEU CB C 13 41.568 0.000 . 1 . . . . . 30 LEU CB . 50305 2 8 . 1 . 1 13 13 LEU CG C 13 26.267 0.000 . 1 . . . . . 30 LEU CG . 50305 2 9 . 1 . 1 13 13 LEU N N 15 118.342 0.175 . 1 . . . . . 30 LEU N . 50305 2 10 . 1 . 1 14 14 THR C C 13 176.236 0.058 . 1 . . . . . 31 THR C . 50305 2 11 . 1 . 1 14 14 THR CA C 13 68.503 0.051 . 1 . . . . . 31 THR CA . 50305 2 12 . 1 . 1 14 14 THR CB C 13 67.962 0.000 . 1 . . . . . 31 THR CB . 50305 2 13 . 1 . 1 14 14 THR N N 15 120.891 0.268 . 1 . . . . . 31 THR N . 50305 2 14 . 1 . 1 15 15 ILE C C 13 178.181 0.072 . 1 . . . . . 32 ILE C . 50305 2 15 . 1 . 1 15 15 ILE CA C 13 64.936 0.198 . 1 . . . . . 32 ILE CA . 50305 2 16 . 1 . 1 15 15 ILE CB C 13 36.497 0.132 . 1 . . . . . 32 ILE CB . 50305 2 17 . 1 . 1 15 15 ILE N N 15 121.415 0.263 . 1 . . . . . 32 ILE N . 50305 2 18 . 1 . 1 16 16 LEU C C 13 180.201 0.067 . 1 . . . . . 33 LEU C . 50305 2 19 . 1 . 1 16 16 LEU CA C 13 58.140 0.108 . 1 . . . . . 33 LEU CA . 50305 2 20 . 1 . 1 16 16 LEU CB C 13 41.616 0.048 . 1 . . . . . 33 LEU CB . 50305 2 21 . 1 . 1 16 16 LEU CG C 13 26.267 0.000 . 1 . . . . . 33 LEU CG . 50305 2 22 . 1 . 1 16 16 LEU N N 15 118.478 0.306 . 1 . . . . . 33 LEU N . 50305 2 23 . 1 . 1 17 17 THR C C 13 179.333 0.123 . 1 . . . . . 34 THR C . 50305 2 24 . 1 . 1 17 17 THR CA C 13 68.623 0.065 . 1 . . . . . 34 THR CA . 50305 2 25 . 1 . 1 17 17 THR CB C 13 67.899 0.127 . 1 . . . . . 34 THR CB . 50305 2 26 . 1 . 1 17 17 THR N N 15 121.325 0.121 . 1 . . . . . 34 THR N . 50305 2 27 . 1 . 1 18 18 LEU C C 13 180.504 0.022 . 1 . . . . . 35 LEU C . 50305 2 28 . 1 . 1 18 18 LEU CA C 13 58.264 0.103 . 1 . . . . . 35 LEU CA . 50305 2 29 . 1 . 1 18 18 LEU CB C 13 42.362 0.000 . 1 . . . . . 35 LEU CB . 50305 2 30 . 1 . 1 18 18 LEU N N 15 126.129 0.203 . 1 . . . . . 35 LEU N . 50305 2 31 . 1 . 1 19 19 ILE C C 13 177.147 0.112 . 1 . . . . . 36 ILE C . 50305 2 32 . 1 . 1 19 19 ILE CA C 13 66.359 0.075 . 1 . . . . . 36 ILE CA . 50305 2 33 . 1 . 1 19 19 ILE CB C 13 38.193 0.041 . 1 . . . . . 36 ILE CB . 50305 2 34 . 1 . 1 19 19 ILE N N 15 122.583 0.117 . 1 . . . . . 36 ILE N . 50305 2 35 . 1 . 1 20 20 SER C C 13 176.083 0.071 . 1 . . . . . 37 SER C . 50305 2 36 . 1 . 1 20 20 SER CA C 13 64.069 0.089 . 1 . . . . . 37 SER CA . 50305 2 37 . 1 . 1 20 20 SER CB C 13 63.221 0.027 . 1 . . . . . 37 SER CB . 50305 2 38 . 1 . 1 20 20 SER N N 15 116.421 0.260 . 1 . . . . . 37 SER N . 50305 2 39 . 1 . 1 21 21 GLY C C 13 175.000 0.082 . 1 . . . . . 38 GLY C . 50305 2 40 . 1 . 1 21 21 GLY CA C 13 47.046 0.193 . 1 . . . . . 38 GLY CA . 50305 2 41 . 1 . 1 21 21 GLY N N 15 107.463 0.079 . 1 . . . . . 38 GLY N . 50305 2 42 . 1 . 1 22 22 THR C C 13 177.422 0.077 . 1 . . . . . 39 THR C . 50305 2 43 . 1 . 1 22 22 THR CA C 13 67.822 0.071 . 1 . . . . . 39 THR CA . 50305 2 44 . 1 . 1 22 22 THR CB C 13 68.186 0.104 . 1 . . . . . 39 THR CB . 50305 2 45 . 1 . 1 22 22 THR CG2 C 13 20.690 0.000 . 1 . . . . . 39 THR CG2 . 50305 2 46 . 1 . 1 22 22 THR N N 15 118.699 0.034 . 1 . . . . . 39 THR N . 50305 2 47 . 1 . 1 23 23 ILE C C 13 178.026 0.094 . 1 . . . . . 40 ILE C . 50305 2 48 . 1 . 1 23 23 ILE CA C 13 65.489 0.189 . 1 . . . . . 40 ILE CA . 50305 2 49 . 1 . 1 23 23 ILE CB C 13 38.186 0.074 . 1 . . . . . 40 ILE CB . 50305 2 50 . 1 . 1 23 23 ILE CG1 C 13 29.299 0.062 . 1 . . . . . 40 ILE CG1 . 50305 2 51 . 1 . 1 23 23 ILE N N 15 120.359 0.243 . 1 . . . . . 40 ILE N . 50305 2 52 . 1 . 1 24 24 PHE C C 13 176.924 0.066 . 1 . . . . . 41 PHE C . 50305 2 53 . 1 . 1 24 24 PHE CA C 13 63.510 0.135 . 1 . . . . . 41 PHE CA . 50305 2 54 . 1 . 1 24 24 PHE CB C 13 38.129 0.000 . 1 . . . . . 41 PHE CB . 50305 2 55 . 1 . 1 24 24 PHE N N 15 121.812 0.276 . 1 . . . . . 41 PHE N . 50305 2 56 . 1 . 1 25 25 TYR C C 13 178.396 0.151 . 1 . . . . . 42 TYR C . 50305 2 57 . 1 . 1 25 25 TYR CA C 13 62.980 0.105 . 1 . . . . . 42 TYR CA . 50305 2 58 . 1 . 1 25 25 TYR CB C 13 37.707 0.204 . 1 . . . . . 42 TYR CB . 50305 2 59 . 1 . 1 25 25 TYR N N 15 116.024 0.046 . 1 . . . . . 42 TYR N . 50305 2 60 . 1 . 1 26 26 SER CA C 13 60.699 0.117 . 1 . . . . . 43 SER CA . 50305 2 61 . 1 . 1 26 26 SER CB C 13 64.095 0.081 . 1 . . . . . 43 SER CB . 50305 2 62 . 1 . 1 26 26 SER N N 15 113.448 0.351 . 1 . . . . . 43 SER N . 50305 2 63 . 1 . 1 28 28 VAL C C 13 176.916 0.062 . 1 . . . . . 45 VAL C . 50305 2 64 . 1 . 1 28 28 VAL CA C 13 65.146 0.076 . 1 . . . . . 45 VAL CA . 50305 2 65 . 1 . 1 28 28 VAL CB C 13 31.599 0.016 . 1 . . . . . 45 VAL CB . 50305 2 66 . 1 . 1 28 28 VAL CG1 C 13 22.509 0.000 . 2 . . . . . 45 VAL CG1 . 50305 2 67 . 1 . 1 28 28 VAL CG2 C 13 21.265 0.000 . 2 . . . . . 45 VAL CG2 . 50305 2 68 . 1 . 1 28 28 VAL N N 15 120.848 0.000 . 1 . . . . . 45 VAL N . 50305 2 69 . 1 . 1 29 29 GLU C C 13 176.786 0.028 . 1 . . . . . 46 GLU C . 50305 2 70 . 1 . 1 29 29 GLU CA C 13 55.551 0.073 . 1 . . . . . 46 GLU CA . 50305 2 71 . 1 . 1 29 29 GLU CB C 13 29.494 0.076 . 1 . . . . . 46 GLU CB . 50305 2 72 . 1 . 1 29 29 GLU CG C 13 36.241 0.021 . 1 . . . . . 46 GLU CG . 50305 2 73 . 1 . 1 29 29 GLU CD C 13 180.890 0.105 . 1 . . . . . 46 GLU CD . 50305 2 74 . 1 . 1 29 29 GLU N N 15 111.980 0.206 . 1 . . . . . 46 GLU N . 50305 2 75 . 1 . 1 30 30 GLY C C 13 174.099 0.045 . 1 . . . . . 47 GLY C . 50305 2 76 . 1 . 1 30 30 GLY CA C 13 46.692 0.052 . 1 . . . . . 47 GLY CA . 50305 2 77 . 1 . 1 30 30 GLY N N 15 105.637 0.066 . 1 . . . . . 47 GLY N . 50305 2 78 . 1 . 1 31 31 LEU C C 13 177.983 0.063 . 1 . . . . . 48 LEU C . 50305 2 79 . 1 . 1 31 31 LEU CA C 13 54.105 0.068 . 1 . . . . . 48 LEU CA . 50305 2 80 . 1 . 1 31 31 LEU CB C 13 43.670 0.079 . 1 . . . . . 48 LEU CB . 50305 2 81 . 1 . 1 31 31 LEU CG C 13 26.062 0.108 . 1 . . . . . 48 LEU CG . 50305 2 82 . 1 . 1 31 31 LEU CD1 C 13 23.994 0.005 . 2 . . . . . 48 LEU CD1 . 50305 2 83 . 1 . 1 31 31 LEU CD2 C 13 21.253 0.012 . 2 . . . . . 48 LEU CD2 . 50305 2 84 . 1 . 1 31 31 LEU N N 15 118.751 0.156 . 1 . . . . . 48 LEU N . 50305 2 85 . 1 . 1 32 32 ARG C C 13 176.690 0.059 . 1 . . . . . 49 ARG C . 50305 2 86 . 1 . 1 32 32 ARG CA C 13 55.277 0.103 . 1 . . . . . 49 ARG CA . 50305 2 87 . 1 . 1 32 32 ARG CB C 13 30.370 0.095 . 1 . . . . . 49 ARG CB . 50305 2 88 . 1 . 1 32 32 ARG CG C 13 27.493 0.169 . 1 . . . . . 49 ARG CG . 50305 2 89 . 1 . 1 32 32 ARG CD C 13 43.794 0.110 . 1 . . . . . 49 ARG CD . 50305 2 90 . 1 . 1 32 32 ARG N N 15 121.379 0.272 . 1 . . . . . 49 ARG N . 50305 2 91 . 1 . 1 33 33 PRO C C 13 177.835 0.133 . 1 . . . . . 50 PRO C . 50305 2 92 . 1 . 1 33 33 PRO CA C 13 66.669 0.061 . 1 . . . . . 50 PRO CA . 50305 2 93 . 1 . 1 33 33 PRO CB C 13 31.858 0.004 . 1 . . . . . 50 PRO CB . 50305 2 94 . 1 . 1 33 33 PRO CG C 13 27.981 0.029 . 1 . . . . . 50 PRO CG . 50305 2 95 . 1 . 1 33 33 PRO CD C 13 49.937 0.046 . 1 . . . . . 50 PRO CD . 50305 2 96 . 1 . 1 33 33 PRO N N 15 136.432 0.000 . 1 . . . . . 50 PRO N . 50305 2 97 . 1 . 1 34 34 ILE C C 13 175.484 0.078 . 1 . . . . . 51 ILE C . 50305 2 98 . 1 . 1 34 34 ILE CA C 13 63.928 0.110 . 1 . . . . . 51 ILE CA . 50305 2 99 . 1 . 1 34 34 ILE CB C 13 37.105 0.020 . 1 . . . . . 51 ILE CB . 50305 2 100 . 1 . 1 34 34 ILE N N 15 115.026 0.110 . 1 . . . . . 51 ILE N . 50305 2 101 . 1 . 1 35 35 ASP C C 13 178.828 0.110 . 1 . . . . . 52 ASP C . 50305 2 102 . 1 . 1 35 35 ASP CA C 13 56.719 0.060 . 1 . . . . . 52 ASP CA . 50305 2 103 . 1 . 1 35 35 ASP CB C 13 40.529 0.057 . 1 . . . . . 52 ASP CB . 50305 2 104 . 1 . 1 35 35 ASP N N 15 122.752 0.054 . 1 . . . . . 52 ASP N . 50305 2 105 . 1 . 1 36 36 ALA C C 13 180.210 0.094 . 1 . . . . . 53 ALA C . 50305 2 106 . 1 . 1 36 36 ALA CA C 13 54.748 0.074 . 1 . . . . . 53 ALA CA . 50305 2 107 . 1 . 1 36 36 ALA CB C 13 21.282 0.143 . 1 . . . . . 53 ALA CB . 50305 2 108 . 1 . 1 36 36 ALA N N 15 126.468 0.181 . 1 . . . . . 53 ALA N . 50305 2 109 . 1 . 1 37 37 LEU C C 13 178.006 0.066 . 1 . . . . . 54 LEU C . 50305 2 110 . 1 . 1 37 37 LEU CA C 13 57.777 0.081 . 1 . . . . . 54 LEU CA . 50305 2 111 . 1 . 1 37 37 LEU CB C 13 40.316 0.065 . 1 . . . . . 54 LEU CB . 50305 2 112 . 1 . 1 37 37 LEU CG C 13 27.408 0.046 . 1 . . . . . 54 LEU CG . 50305 2 113 . 1 . 1 37 37 LEU CD1 C 13 26.834 0.000 . 2 . . . . . 54 LEU CD1 . 50305 2 114 . 1 . 1 37 37 LEU CD2 C 13 22.706 0.021 . 2 . . . . . 54 LEU CD2 . 50305 2 115 . 1 . 1 37 37 LEU N N 15 123.398 0.087 . 1 . . . . . 54 LEU N . 50305 2 116 . 1 . 1 38 38 TYR C C 13 176.901 0.038 . 1 . . . . . 55 TYR C . 50305 2 117 . 1 . 1 38 38 TYR CA C 13 63.575 0.100 . 1 . . . . . 55 TYR CA . 50305 2 118 . 1 . 1 38 38 TYR CB C 13 39.238 0.008 . 1 . . . . . 55 TYR CB . 50305 2 119 . 1 . 1 38 38 TYR N N 15 120.938 0.343 . 1 . . . . . 55 TYR N . 50305 2 120 . 1 . 1 39 39 PHE C C 13 178.725 0.042 . 1 . . . . . 56 PHE C . 50305 2 121 . 1 . 1 39 39 PHE CA C 13 61.530 0.101 . 1 . . . . . 56 PHE CA . 50305 2 122 . 1 . 1 39 39 PHE CB C 13 38.112 0.067 . 1 . . . . . 56 PHE CB . 50305 2 123 . 1 . 1 39 39 PHE N N 15 116.685 0.074 . 1 . . . . . 56 PHE N . 50305 2 124 . 1 . 1 40 40 SER C C 13 177.269 0.000 . 1 . . . . . 57 SER C . 50305 2 125 . 1 . 1 40 40 SER CA C 13 64.383 0.112 . 1 . . . . . 57 SER CA . 50305 2 126 . 1 . 1 40 40 SER CB C 13 62.629 0.023 . 1 . . . . . 57 SER CB . 50305 2 127 . 1 . 1 40 40 SER N N 15 118.572 0.119 . 1 . . . . . 57 SER N . 50305 2 128 . 1 . 1 41 41 VAL C C 13 179.100 0.084 . 1 . . . . . 58 VAL C . 50305 2 129 . 1 . 1 41 41 VAL CA C 13 67.308 0.130 . 1 . . . . . 58 VAL CA . 50305 2 130 . 1 . 1 41 41 VAL CB C 13 31.450 0.148 . 1 . . . . . 58 VAL CB . 50305 2 131 . 1 . 1 41 41 VAL CG1 C 13 21.415 0.000 . 1 . . . . . 58 VAL CG1 . 50305 2 132 . 1 . 1 41 41 VAL N N 15 118.995 0.299 . 1 . . . . . 58 VAL N . 50305 2 133 . 1 . 1 42 42 VAL C C 13 179.239 0.074 . 1 . . . . . 59 VAL C . 50305 2 134 . 1 . 1 42 42 VAL CA C 13 65.713 0.090 . 1 . . . . . 59 VAL CA . 50305 2 135 . 1 . 1 42 42 VAL CB C 13 30.665 0.059 . 1 . . . . . 59 VAL CB . 50305 2 136 . 1 . 1 42 42 VAL N N 15 113.960 0.163 . 1 . . . . . 59 VAL N . 50305 2 137 . 1 . 1 43 43 THR C C 13 174.719 0.190 . 1 . . . . . 60 THR C . 50305 2 138 . 1 . 1 43 43 THR CA C 13 67.923 0.089 . 1 . . . . . 60 THR CA . 50305 2 139 . 1 . 1 43 43 THR CB C 13 68.489 0.000 . 1 . . . . . 60 THR CB . 50305 2 140 . 1 . 1 43 43 THR N N 15 121.628 0.120 . 1 . . . . . 60 THR N . 50305 2 141 . 1 . 1 44 44 LEU C C 13 175.498 0.059 . 1 . . . . . 61 LEU C . 50305 2 142 . 1 . 1 44 44 LEU CA C 13 56.986 0.136 . 1 . . . . . 61 LEU CA . 50305 2 143 . 1 . 1 44 44 LEU CG C 13 26.068 0.048 . 1 . . . . . 61 LEU CG . 50305 2 144 . 1 . 1 44 44 LEU N N 15 116.157 0.110 . 1 . . . . . 61 LEU N . 50305 2 145 . 1 . 1 52 52 PHE C C 13 172.833 0.076 . 1 . . . . . 69 PHE C . 50305 2 146 . 1 . 1 52 52 PHE CA C 13 57.462 0.124 . 1 . . . . . 69 PHE CA . 50305 2 147 . 1 . 1 52 52 PHE CB C 13 43.442 0.050 . 1 . . . . . 69 PHE CB . 50305 2 148 . 1 . 1 52 52 PHE N N 15 119.114 0.367 . 1 . . . . . 69 PHE N . 50305 2 149 . 1 . 1 53 53 SER C C 13 170.163 0.087 . 1 . . . . . 70 SER C . 50305 2 150 . 1 . 1 53 53 SER CA C 13 56.186 0.133 . 1 . . . . . 70 SER CA . 50305 2 151 . 1 . 1 53 53 SER CB C 13 63.676 0.046 . 1 . . . . . 70 SER CB . 50305 2 152 . 1 . 1 53 53 SER N N 15 118.562 0.087 . 1 . . . . . 70 SER N . 50305 2 153 . 1 . 1 54 54 PRO C C 13 175.981 0.037 . 1 . . . . . 71 PRO C . 50305 2 154 . 1 . 1 54 54 PRO CA C 13 63.460 0.063 . 1 . . . . . 71 PRO CA . 50305 2 155 . 1 . 1 54 54 PRO CB C 13 31.686 0.020 . 1 . . . . . 71 PRO CB . 50305 2 156 . 1 . 1 54 54 PRO CG C 13 28.418 0.028 . 1 . . . . . 71 PRO CG . 50305 2 157 . 1 . 1 54 54 PRO CD C 13 50.710 0.038 . 1 . . . . . 71 PRO CD . 50305 2 158 . 1 . 1 54 54 PRO N N 15 133.477 0.000 . 1 . . . . . 71 PRO N . 50305 2 159 . 1 . 1 55 55 GLN C C 13 177.940 0.047 . 1 . . . . . 72 GLN C . 50305 2 160 . 1 . 1 55 55 GLN CA C 13 54.838 0.094 . 1 . . . . . 72 GLN CA . 50305 2 161 . 1 . 1 55 55 GLN CB C 13 31.763 0.062 . 1 . . . . . 72 GLN CB . 50305 2 162 . 1 . 1 55 55 GLN CG C 13 33.999 0.041 . 1 . . . . . 72 GLN CG . 50305 2 163 . 1 . 1 55 55 GLN CD C 13 180.409 0.182 . 1 . . . . . 72 GLN CD . 50305 2 164 . 1 . 1 55 55 GLN N N 15 121.388 0.112 . 1 . . . . . 72 GLN N . 50305 2 165 . 1 . 1 56 56 THR C C 13 175.283 0.059 . 1 . . . . . 73 THR C . 50305 2 166 . 1 . 1 56 56 THR CA C 13 60.342 0.078 . 1 . . . . . 73 THR CA . 50305 2 167 . 1 . 1 56 56 THR CB C 13 71.587 0.066 . 1 . . . . . 73 THR CB . 50305 2 168 . 1 . 1 56 56 THR CG2 C 13 21.547 0.095 . 1 . . . . . 73 THR CG2 . 50305 2 169 . 1 . 1 56 56 THR N N 15 115.705 0.174 . 1 . . . . . 73 THR N . 50305 2 170 . 1 . 1 57 57 ASP C C 13 178.955 0.066 . 1 . . . . . 74 ASP C . 50305 2 171 . 1 . 1 57 57 ASP CA C 13 57.989 0.068 . 1 . . . . . 74 ASP CA . 50305 2 172 . 1 . 1 57 57 ASP CB C 13 39.154 0.052 . 1 . . . . . 74 ASP CB . 50305 2 173 . 1 . 1 57 57 ASP N N 15 125.649 0.098 . 1 . . . . . 74 ASP N . 50305 2 174 . 1 . 1 58 58 PHE C C 13 177.870 0.172 . 1 . . . . . 75 PHE C . 50305 2 175 . 1 . 1 58 58 PHE CA C 13 58.539 0.105 . 1 . . . . . 75 PHE CA . 50305 2 176 . 1 . 1 58 58 PHE N N 15 119.371 0.101 . 1 . . . . . 75 PHE N . 50305 2 177 . 1 . 1 59 59 GLY C C 13 178.172 0.065 . 1 . . . . . 76 GLY C . 50305 2 178 . 1 . 1 59 59 GLY CA C 13 46.795 0.071 . 1 . . . . . 76 GLY CA . 50305 2 179 . 1 . 1 59 59 GLY N N 15 107.811 0.074 . 1 . . . . . 76 GLY N . 50305 2 180 . 1 . 1 60 60 LYS C C 13 177.705 0.076 . 1 . . . . . 77 LYS C . 50305 2 181 . 1 . 1 60 60 LYS CA C 13 61.404 0.089 . 1 . . . . . 77 LYS CA . 50305 2 182 . 1 . 1 60 60 LYS CB C 13 33.191 0.090 . 1 . . . . . 77 LYS CB . 50305 2 183 . 1 . 1 60 60 LYS CG C 13 27.442 0.042 . 1 . . . . . 77 LYS CG . 50305 2 184 . 1 . 1 60 60 LYS CD C 13 29.966 0.024 . 1 . . . . . 77 LYS CD . 50305 2 185 . 1 . 1 60 60 LYS CE C 13 42.402 0.052 . 1 . . . . . 77 LYS CE . 50305 2 186 . 1 . 1 60 60 LYS N N 15 127.263 0.065 . 1 . . . . . 77 LYS N . 50305 2 187 . 1 . 1 61 61 ILE C C 13 177.383 0.066 . 1 . . . . . 78 ILE C . 50305 2 188 . 1 . 1 61 61 ILE CA C 13 64.815 0.129 . 1 . . . . . 78 ILE CA . 50305 2 189 . 1 . 1 61 61 ILE CB C 13 37.264 0.085 . 1 . . . . . 78 ILE CB . 50305 2 190 . 1 . 1 61 61 ILE N N 15 118.618 0.118 . 1 . . . . . 78 ILE N . 50305 2 191 . 1 . 1 62 62 PHE C C 13 176.154 0.029 . 1 . . . . . 79 PHE C . 50305 2 192 . 1 . 1 62 62 PHE CA C 13 62.275 0.050 . 1 . . . . . 79 PHE CA . 50305 2 193 . 1 . 1 62 62 PHE CB C 13 42.260 0.149 . 1 . . . . . 79 PHE CB . 50305 2 194 . 1 . 1 62 62 PHE N N 15 118.364 0.067 . 1 . . . . . 79 PHE N . 50305 2 195 . 1 . 1 63 63 THR C C 13 174.652 0.051 . 1 . . . . . 80 THR C . 50305 2 196 . 1 . 1 63 63 THR CA C 13 67.069 0.064 . 1 . . . . . 80 THR CA . 50305 2 197 . 1 . 1 63 63 THR CB C 13 69.303 0.075 . 1 . . . . . 80 THR CB . 50305 2 198 . 1 . 1 63 63 THR N N 15 112.973 0.075 . 1 . . . . . 80 THR N . 50305 2 199 . 1 . 1 64 64 ILE C C 13 175.912 0.047 . 1 . . . . . 81 ILE C . 50305 2 200 . 1 . 1 64 64 ILE CA C 13 66.459 0.098 . 1 . . . . . 81 ILE CA . 50305 2 201 . 1 . 1 64 64 ILE CB C 13 38.259 0.075 . 1 . . . . . 81 ILE CB . 50305 2 202 . 1 . 1 64 64 ILE N N 15 120.814 0.221 . 1 . . . . . 81 ILE N . 50305 2 203 . 1 . 1 65 65 LEU C C 13 176.906 0.086 . 1 . . . . . 82 LEU C . 50305 2 204 . 1 . 1 65 65 LEU CA C 13 58.138 0.120 . 1 . . . . . 82 LEU CA . 50305 2 205 . 1 . 1 65 65 LEU CB C 13 41.522 0.000 . 1 . . . . . 82 LEU CB . 50305 2 206 . 1 . 1 65 65 LEU N N 15 116.849 0.170 . 1 . . . . . 82 LEU N . 50305 2 207 . 1 . 1 66 66 TYR C C 13 176.787 0.137 . 1 . . . . . 83 TYR C . 50305 2 208 . 1 . 1 66 66 TYR CA C 13 62.261 0.061 . 1 . . . . . 83 TYR CA . 50305 2 209 . 1 . 1 66 66 TYR CB C 13 40.326 0.012 . 1 . . . . . 83 TYR CB . 50305 2 210 . 1 . 1 66 66 TYR N N 15 120.371 0.346 . 1 . . . . . 83 TYR N . 50305 2 211 . 1 . 1 67 67 ILE C C 13 177.718 0.122 . 1 . . . . . 84 ILE C . 50305 2 212 . 1 . 1 67 67 ILE CA C 13 65.569 0.156 . 1 . . . . . 84 ILE CA . 50305 2 213 . 1 . 1 67 67 ILE CB C 13 38.091 0.000 . 1 . . . . . 84 ILE CB . 50305 2 214 . 1 . 1 67 67 ILE N N 15 117.375 0.273 . 1 . . . . . 84 ILE N . 50305 2 stop_ save_