################################### # 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 51596 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name E(P3-7)3_pH74_278K _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 '3D HNCO' . . . 51596 1 2 '3D HN(CA)CO' . . . 51596 1 3 '3D HN(CO)CA' . . . 51596 1 4 '3D HNCA' . . . 51596 1 5 '3D HN(CO)CACB' . . . 51596 1 6 '2D CACO' . . . 51596 1 7 '2D CON' . . . 51596 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 . . 51596 1 2 $software_2 . . 51596 1 3 $software_3 . . 51596 1 4 $software_4 . . 51596 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 3 3 PRO C C 13 177.600 0.005 . 1 . . . . . 3 PRO C . 51596 1 2 . 1 . 1 3 3 PRO CA C 13 63.488 0.030 . 1 . . . . . 3 PRO CA . 51596 1 3 . 1 . 1 3 3 PRO CB C 13 32.182 0.000 . 1 . . . . . 3 PRO CB . 51596 1 4 . 1 . 1 4 4 GLY H H 1 8.671 0.002 . 1 . . . . . 4 GLY H . 51596 1 5 . 1 . 1 4 4 GLY C C 13 174.069 0.000 . 1 . . . . . 4 GLY C . 51596 1 6 . 1 . 1 4 4 GLY CA C 13 45.247 0.002 . 1 . . . . . 4 GLY CA . 51596 1 7 . 1 . 1 4 4 GLY N N 15 110.066 0.000 . 1 . . . . . 4 GLY N . 51596 1 8 . 1 . 1 5 5 ALA H H 1 8.254 0.002 . 1 . . . . . 5 ALA H . 51596 1 9 . 1 . 1 5 5 ALA C C 13 178.093 0.006 . 1 . . . . . 5 ALA C . 51596 1 10 . 1 . 1 5 5 ALA CA C 13 52.804 0.019 . 1 . . . . . 5 ALA CA . 51596 1 11 . 1 . 1 5 5 ALA CB C 13 19.543 0.000 . 1 . . . . . 5 ALA CB . 51596 1 12 . 1 . 1 5 5 ALA N N 15 123.952 0.022 . 1 . . . . . 5 ALA N . 51596 1 13 . 1 . 1 6 6 SER H H 1 8.496 0.003 . 1 . . . . . 6 SER H . 51596 1 14 . 1 . 1 6 6 SER C C 13 174.921 0.001 . 1 . . . . . 6 SER C . 51596 1 15 . 1 . 1 6 6 SER CA C 13 58.325 0.008 . 1 . . . . . 6 SER CA . 51596 1 16 . 1 . 1 6 6 SER CB C 13 63.951 0.000 . 1 . . . . . 6 SER CB . 51596 1 17 . 1 . 1 6 6 SER N N 15 115.759 0.000 . 1 . . . . . 6 SER N . 51596 1 18 . 1 . 1 7 7 LEU H H 1 8.475 0.002 . 1 . . . . . 7 LEU H . 51596 1 19 . 1 . 1 7 7 LEU C C 13 178.215 0.004 . 1 . . . . . 7 LEU C . 51596 1 20 . 1 . 1 7 7 LEU CA C 13 56.499 0.011 . 1 . . . . . 7 LEU CA . 51596 1 21 . 1 . 1 7 7 LEU CB C 13 41.891 0.000 . 1 . . . . . 7 LEU CB . 51596 1 22 . 1 . 1 7 7 LEU N N 15 124.314 0.025 . 1 . . . . . 7 LEU N . 51596 1 23 . 1 . 1 8 8 ALA H H 1 8.369 0.002 . 1 . . . . . 8 ALA H . 51596 1 24 . 1 . 1 8 8 ALA C C 13 179.181 0.006 . 1 . . . . . 8 ALA C . 51596 1 25 . 1 . 1 8 8 ALA CA C 13 53.805 0.020 . 1 . . . . . 8 ALA CA . 51596 1 26 . 1 . 1 8 8 ALA CB C 13 18.683 0.000 . 1 . . . . . 8 ALA CB . 51596 1 27 . 1 . 1 8 8 ALA N N 15 123.227 0.017 . 1 . . . . . 8 ALA N . 51596 1 28 . 1 . 1 9 9 ALA H H 1 8.223 0.002 . 1 . . . . . 9 ALA H . 51596 1 29 . 1 . 1 9 9 ALA C C 13 179.628 0.006 . 1 . . . . . 9 ALA C . 51596 1 30 . 1 . 1 9 9 ALA CA C 13 53.973 0.036 . 1 . . . . . 9 ALA CA . 51596 1 31 . 1 . 1 9 9 ALA CB C 13 18.649 0.000 . 1 . . . . . 9 ALA CB . 51596 1 32 . 1 . 1 9 9 ALA N N 15 122.551 0.023 . 1 . . . . . 9 ALA N . 51596 1 33 . 1 . 1 10 10 LEU H H 1 8.190 0.002 . 1 . . . . . 10 LEU H . 51596 1 34 . 1 . 1 10 10 LEU C C 13 179.002 0.007 . 1 . . . . . 10 LEU C . 51596 1 35 . 1 . 1 10 10 LEU CA C 13 57.088 0.034 . 1 . . . . . 10 LEU CA . 51596 1 36 . 1 . 1 10 10 LEU CB C 13 41.850 0.000 . 1 . . . . . 10 LEU CB . 51596 1 37 . 1 . 1 10 10 LEU N N 15 120.959 0.029 . 1 . . . . . 10 LEU N . 51596 1 38 . 1 . 1 11 11 GLU H H 1 8.454 0.002 . 1 . . . . . 11 GLU H . 51596 1 39 . 1 . 1 11 11 GLU C C 13 178.470 0.003 . 1 . . . . . 11 GLU C . 51596 1 40 . 1 . 1 11 11 GLU CA C 13 58.557 0.012 . 1 . . . . . 11 GLU CA . 51596 1 41 . 1 . 1 11 11 GLU CB C 13 29.710 0.000 . 1 . . . . . 11 GLU CB . 51596 1 42 . 1 . 1 11 11 GLU N N 15 120.517 0.021 . 1 . . . . . 11 GLU N . 51596 1 43 . 1 . 1 12 12 ALA H H 1 8.127 0.003 . 1 . . . . . 12 ALA H . 51596 1 44 . 1 . 1 12 12 ALA C C 13 179.740 0.007 . 1 . . . . . 12 ALA C . 51596 1 45 . 1 . 1 12 12 ALA CA C 13 54.199 0.015 . 1 . . . . . 12 ALA CA . 51596 1 46 . 1 . 1 12 12 ALA CB C 13 18.380 0.000 . 1 . . . . . 12 ALA CB . 51596 1 47 . 1 . 1 12 12 ALA N N 15 123.200 0.014 . 1 . . . . . 12 ALA N . 51596 1 48 . 1 . 1 13 13 LEU H H 1 8.028 0.002 . 1 . . . . . 13 LEU H . 51596 1 49 . 1 . 1 13 13 LEU C C 13 179.049 0.003 . 1 . . . . . 13 LEU C . 51596 1 50 . 1 . 1 13 13 LEU CA C 13 57.358 0.011 . 1 . . . . . 13 LEU CA . 51596 1 51 . 1 . 1 13 13 LEU CB C 13 41.968 0.000 . 1 . . . . . 13 LEU CB . 51596 1 52 . 1 . 1 13 13 LEU N N 15 121.132 0.016 . 1 . . . . . 13 LEU N . 51596 1 53 . 1 . 1 14 14 GLU H H 1 8.370 0.001 . 1 . . . . . 14 GLU H . 51596 1 54 . 1 . 1 14 14 GLU C C 13 178.769 0.001 . 1 . . . . . 14 GLU C . 51596 1 55 . 1 . 1 14 14 GLU CA C 13 58.811 0.002 . 1 . . . . . 14 GLU CA . 51596 1 56 . 1 . 1 14 14 GLU CB C 13 29.639 0.000 . 1 . . . . . 14 GLU CB . 51596 1 57 . 1 . 1 14 14 GLU N N 15 120.333 0.017 . 1 . . . . . 14 GLU N . 51596 1 58 . 1 . 1 15 15 ALA H H 1 8.111 0.002 . 1 . . . . . 15 ALA H . 51596 1 59 . 1 . 1 15 15 ALA C C 13 179.960 0.006 . 1 . . . . . 15 ALA C . 51596 1 60 . 1 . 1 15 15 ALA CA C 13 54.363 0.007 . 1 . . . . . 15 ALA CA . 51596 1 61 . 1 . 1 15 15 ALA CB C 13 18.252 0.000 . 1 . . . . . 15 ALA CB . 51596 1 62 . 1 . 1 15 15 ALA N N 15 123.068 0.010 . 1 . . . . . 15 ALA N . 51596 1 63 . 1 . 1 16 16 LEU H H 1 7.985 0.005 . 1 . . . . . 16 LEU H . 51596 1 64 . 1 . 1 16 16 LEU C C 13 179.226 0.004 . 1 . . . . . 16 LEU C . 51596 1 65 . 1 . 1 16 16 LEU CA C 13 57.518 0.003 . 1 . . . . . 16 LEU CA . 51596 1 66 . 1 . 1 16 16 LEU CB C 13 41.977 0.000 . 1 . . . . . 16 LEU CB . 51596 1 67 . 1 . 1 16 16 LEU N N 15 121.250 0.014 . 1 . . . . . 16 LEU N . 51596 1 68 . 1 . 1 17 17 GLU H H 1 8.400 0.001 . 1 . . . . . 17 GLU H . 51596 1 69 . 1 . 1 17 17 GLU C C 13 178.947 0.002 . 1 . . . . . 17 GLU C . 51596 1 70 . 1 . 1 17 17 GLU CA C 13 58.821 0.010 . 1 . . . . . 17 GLU CA . 51596 1 71 . 1 . 1 17 17 GLU CB C 13 29.666 0.000 . 1 . . . . . 17 GLU CB . 51596 1 72 . 1 . 1 17 17 GLU N N 15 120.315 0.016 . 1 . . . . . 17 GLU N . 51596 1 73 . 1 . 1 18 18 ALA H H 1 8.120 0.004 . 1 . . . . . 18 ALA H . 51596 1 74 . 1 . 1 18 18 ALA C C 13 180.039 0.009 . 1 . . . . . 18 ALA C . 51596 1 75 . 1 . 1 18 18 ALA CA C 13 54.386 0.023 . 1 . . . . . 18 ALA CA . 51596 1 76 . 1 . 1 18 18 ALA CB C 13 18.245 0.000 . 1 . . . . . 18 ALA CB . 51596 1 77 . 1 . 1 18 18 ALA N N 15 123.124 0.002 . 1 . . . . . 18 ALA N . 51596 1 78 . 1 . 1 19 19 LEU H H 1 7.980 0.005 . 1 . . . . . 19 LEU H . 51596 1 79 . 1 . 1 19 19 LEU C C 13 179.359 0.007 . 1 . . . . . 19 LEU C . 51596 1 80 . 1 . 1 19 19 LEU CA C 13 57.564 0.039 . 1 . . . . . 19 LEU CA . 51596 1 81 . 1 . 1 19 19 LEU CB C 13 41.984 0.000 . 1 . . . . . 19 LEU CB . 51596 1 82 . 1 . 1 19 19 LEU N N 15 121.266 0.020 . 1 . . . . . 19 LEU N . 51596 1 83 . 1 . 1 20 20 GLU H H 1 8.405 0.002 . 1 . . . . . 20 GLU H . 51596 1 84 . 1 . 1 20 20 GLU C C 13 178.955 0.000 . 1 . . . . . 20 GLU C . 51596 1 85 . 1 . 1 20 20 GLU CA C 13 58.871 0.012 . 1 . . . . . 20 GLU CA . 51596 1 86 . 1 . 1 20 20 GLU CB C 13 29.666 0.000 . 1 . . . . . 20 GLU CB . 51596 1 87 . 1 . 1 20 20 GLU N N 15 120.307 0.011 . 1 . . . . . 20 GLU N . 51596 1 88 . 1 . 1 21 21 ALA H H 1 8.116 0.002 . 1 . . . . . 21 ALA H . 51596 1 89 . 1 . 1 21 21 ALA C C 13 180.270 0.007 . 1 . . . . . 21 ALA C . 51596 1 90 . 1 . 1 21 21 ALA CA C 13 54.404 0.019 . 1 . . . . . 21 ALA CA . 51596 1 91 . 1 . 1 21 21 ALA CB C 13 18.199 0.000 . 1 . . . . . 21 ALA CB . 51596 1 92 . 1 . 1 21 21 ALA N N 15 122.939 0.000 . 1 . . . . . 21 ALA N . 51596 1 93 . 1 . 1 22 22 LEU H H 1 7.995 0.002 . 1 . . . . . 22 LEU H . 51596 1 94 . 1 . 1 22 22 LEU C C 13 179.376 0.003 . 1 . . . . . 22 LEU C . 51596 1 95 . 1 . 1 22 22 LEU CA C 13 57.479 0.030 . 1 . . . . . 22 LEU CA . 51596 1 96 . 1 . 1 22 22 LEU CB C 13 42.012 0.000 . 1 . . . . . 22 LEU CB . 51596 1 97 . 1 . 1 22 22 LEU N N 15 121.742 0.018 . 1 . . . . . 22 LEU N . 51596 1 98 . 1 . 1 23 23 GLU H H 1 8.336 0.001 . 1 . . . . . 23 GLU H . 51596 1 99 . 1 . 1 23 23 GLU C C 13 178.931 0.001 . 1 . . . . . 23 GLU C . 51596 1 100 . 1 . 1 23 23 GLU CA C 13 58.752 0.034 . 1 . . . . . 23 GLU CA . 51596 1 101 . 1 . 1 23 23 GLU CB C 13 29.572 0.000 . 1 . . . . . 23 GLU CB . 51596 1 102 . 1 . 1 23 23 GLU N N 15 120.367 0.018 . 1 . . . . . 23 GLU N . 51596 1 103 . 1 . 1 24 24 ALA H H 1 8.259 0.002 . 1 . . . . . 24 ALA H . 51596 1 104 . 1 . 1 24 24 ALA C C 13 179.803 0.006 . 1 . . . . . 24 ALA C . 51596 1 105 . 1 . 1 24 24 ALA CA C 13 54.308 0.005 . 1 . . . . . 24 ALA CA . 51596 1 106 . 1 . 1 24 24 ALA CB C 13 18.277 0.000 . 1 . . . . . 24 ALA CB . 51596 1 107 . 1 . 1 24 24 ALA N N 15 123.232 0.025 . 1 . . . . . 24 ALA N . 51596 1 108 . 1 . 1 25 25 ALA H H 1 8.055 0.003 . 1 . . . . . 25 ALA H . 51596 1 109 . 1 . 1 25 25 ALA C C 13 180.041 0.002 . 1 . . . . . 25 ALA C . 51596 1 110 . 1 . 1 25 25 ALA CA C 13 54.299 0.040 . 1 . . . . . 25 ALA CA . 51596 1 111 . 1 . 1 25 25 ALA CB C 13 18.447 0.000 . 1 . . . . . 25 ALA CB . 51596 1 112 . 1 . 1 25 25 ALA N N 15 122.159 0.024 . 1 . . . . . 25 ALA N . 51596 1 113 . 1 . 1 26 26 GLU H H 1 8.163 0.003 . 1 . . . . . 26 GLU H . 51596 1 114 . 1 . 1 26 26 GLU C C 13 178.409 0.005 . 1 . . . . . 26 GLU C . 51596 1 115 . 1 . 1 26 26 GLU CA C 13 58.074 0.004 . 1 . . . . . 26 GLU CA . 51596 1 116 . 1 . 1 26 26 GLU CB C 13 29.611 0.000 . 1 . . . . . 26 GLU CB . 51596 1 117 . 1 . 1 26 26 GLU N N 15 118.877 0.004 . 1 . . . . . 26 GLU N . 51596 1 118 . 1 . 1 27 27 ALA H H 1 8.111 0.001 . 1 . . . . . 27 ALA H . 51596 1 119 . 1 . 1 27 27 ALA C C 13 178.776 0.006 . 1 . . . . . 27 ALA C . 51596 1 120 . 1 . 1 27 27 ALA CA C 13 53.905 0.007 . 1 . . . . . 27 ALA CA . 51596 1 121 . 1 . 1 27 27 ALA CB C 13 18.492 0.000 . 1 . . . . . 27 ALA CB . 51596 1 122 . 1 . 1 27 27 ALA N N 15 122.936 0.010 . 1 . . . . . 27 ALA N . 51596 1 123 . 1 . 1 28 28 ALA H H 1 7.787 0.003 . 1 . . . . . 28 ALA H . 51596 1 124 . 1 . 1 28 28 ALA C C 13 178.168 0.005 . 1 . . . . . 28 ALA C . 51596 1 125 . 1 . 1 28 28 ALA CA C 13 52.885 0.007 . 1 . . . . . 28 ALA CA . 51596 1 126 . 1 . 1 28 28 ALA CB C 13 18.819 0.000 . 1 . . . . . 28 ALA CB . 51596 1 127 . 1 . 1 28 28 ALA N N 15 120.153 0.003 . 1 . . . . . 28 ALA N . 51596 1 128 . 1 . 1 29 29 LYS H H 1 7.720 0.003 . 1 . . . . . 29 LYS H . 51596 1 129 . 1 . 1 29 29 LYS C C 13 176.502 0.004 . 1 . . . . . 29 LYS C . 51596 1 130 . 1 . 1 29 29 LYS CA C 13 56.910 0.006 . 1 . . . . . 29 LYS CA . 51596 1 131 . 1 . 1 29 29 LYS CB C 13 33.036 0.000 . 1 . . . . . 29 LYS CB . 51596 1 132 . 1 . 1 29 29 LYS N N 15 119.144 0.021 . 1 . . . . . 29 LYS N . 51596 1 133 . 1 . 1 30 30 LYS H H 1 8.007 0.002 . 1 . . . . . 30 LYS H . 51596 1 134 . 1 . 1 30 30 LYS C C 13 175.350 0.001 . 1 . . . . . 30 LYS C . 51596 1 135 . 1 . 1 30 30 LYS CA C 13 56.105 0.033 . 1 . . . . . 30 LYS CA . 51596 1 136 . 1 . 1 30 30 LYS CB C 13 33.139 0.000 . 1 . . . . . 30 LYS CB . 51596 1 137 . 1 . 1 30 30 LYS N N 15 121.894 0.021 . 1 . . . . . 30 LYS N . 51596 1 138 . 1 . 1 31 31 TYR H H 1 7.756 0.002 . 1 . . . . . 31 TYR H . 51596 1 139 . 1 . 1 31 31 TYR C C 13 180.663 0.007 . 1 . . . . . 31 TYR C . 51596 1 140 . 1 . 1 31 31 TYR CA C 13 59.209 0.000 . 1 . . . . . 31 TYR CA . 51596 1 141 . 1 . 1 31 31 TYR N N 15 126.125 0.018 . 1 . . . . . 31 TYR N . 51596 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 51596 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name (P3-7)3_pH28_278K _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 8 '3D HNCO' . . . 51596 2 9 '3D HN(CA)CO' . . . 51596 2 10 '3D HN(CO)CA' . . . 51596 2 11 '3D HNCA' . . . 51596 2 12 '3D HN(CO)CACB' . . . 51596 2 13 '2D CON' . . . 51596 2 14 '2D CACO' . . . 51596 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 . . 51596 2 2 $software_2 . . 51596 2 3 $software_3 . . 51596 2 4 $software_4 . . 51596 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 1 1 LYS C C 13 172.630 0.007 . 1 . . . . . 1 LYS C . 51596 2 2 . 1 . 1 1 1 LYS CA C 13 55.607 0.002 . 1 . . . . . 1 LYS CA . 51596 2 3 . 1 . 1 1 1 LYS CB C 13 33.402 0.000 . 1 . . . . . 1 LYS CB . 51596 2 4 . 1 . 1 2 2 LYS H H 1 8.907 0.001 . 1 . . . . . 2 LYS H . 51596 2 5 . 1 . 1 2 2 LYS C C 13 174.538 0.004 . 1 . . . . . 2 LYS C . 51596 2 6 . 1 . 1 2 2 LYS CA C 13 54.728 0.000 . 1 . . . . . 2 LYS CA . 51596 2 7 . 1 . 1 2 2 LYS N N 15 125.781 0.026 . 1 . . . . . 2 LYS N . 51596 2 8 . 1 . 1 3 3 PRO C C 13 177.587 0.002 . 1 . . . . . 3 PRO C . 51596 2 9 . 1 . 1 3 3 PRO CA C 13 63.445 0.003 . 1 . . . . . 3 PRO CA . 51596 2 10 . 1 . 1 3 3 PRO CB C 13 32.295 0.000 . 1 . . . . . 3 PRO CB . 51596 2 11 . 1 . 1 3 3 PRO N N 15 115.623 0.000 . 1 . . . . . 3 PRO N . 51596 2 12 . 1 . 1 4 4 GLY H H 1 8.622 0.002 . 1 . . . . . 4 GLY H . 51596 2 13 . 1 . 1 4 4 GLY C C 13 174.132 0.004 . 1 . . . . . 4 GLY C . 51596 2 14 . 1 . 1 4 4 GLY CA C 13 45.154 0.003 . 1 . . . . . 4 GLY CA . 51596 2 15 . 1 . 1 4 4 GLY N N 15 109.612 0.002 . 1 . . . . . 4 GLY N . 51596 2 16 . 1 . 1 5 5 ALA H H 1 8.345 0.001 . 1 . . . . . 5 ALA H . 51596 2 17 . 1 . 1 5 5 ALA C C 13 178.684 0.003 . 1 . . . . . 5 ALA C . 51596 2 18 . 1 . 1 5 5 ALA CA C 13 53.264 0.003 . 1 . . . . . 5 ALA CA . 51596 2 19 . 1 . 1 5 5 ALA CB C 13 19.308 0.000 . 1 . . . . . 5 ALA CB . 51596 2 20 . 1 . 1 5 5 ALA N N 15 124.074 0.026 . 1 . . . . . 5 ALA N . 51596 2 21 . 1 . 1 6 6 SER H H 1 8.548 0.001 . 1 . . . . . 6 SER H . 51596 2 22 . 1 . 1 6 6 SER C C 13 175.568 0.001 . 1 . . . . . 6 SER C . 51596 2 23 . 1 . 1 6 6 SER CA C 13 58.897 0.006 . 1 . . . . . 6 SER CA . 51596 2 24 . 1 . 1 6 6 SER CB C 13 63.659 0.000 . 1 . . . . . 6 SER CB . 51596 2 25 . 1 . 1 6 6 SER N N 15 115.937 0.001 . 1 . . . . . 6 SER N . 51596 2 26 . 1 . 1 7 7 LEU H H 1 8.481 0.001 . 1 . . . . . 7 LEU H . 51596 2 27 . 1 . 1 7 7 LEU C C 13 178.715 0.005 . 1 . . . . . 7 LEU C . 51596 2 28 . 1 . 1 7 7 LEU CA C 13 57.561 0.005 . 1 . . . . . 7 LEU CA . 51596 2 29 . 1 . 1 7 7 LEU CB C 13 41.501 0.000 . 1 . . . . . 7 LEU CB . 51596 2 30 . 1 . 1 7 7 LEU N N 15 125.064 0.021 . 1 . . . . . 7 LEU N . 51596 2 31 . 1 . 1 8 8 ALA H H 1 8.374 0.002 . 1 . . . . . 8 ALA H . 51596 2 32 . 1 . 1 8 8 ALA C C 13 180.833 0.008 . 1 . . . . . 8 ALA C . 51596 2 33 . 1 . 1 8 8 ALA CA C 13 55.051 0.001 . 1 . . . . . 8 ALA CA . 51596 2 34 . 1 . 1 8 8 ALA CB C 13 18.059 0.000 . 1 . . . . . 8 ALA CB . 51596 2 35 . 1 . 1 8 8 ALA N N 15 121.415 0.019 . 1 . . . . . 8 ALA N . 51596 2 36 . 1 . 1 9 9 ALA H H 1 8.124 0.002 . 1 . . . . . 9 ALA H . 51596 2 37 . 1 . 1 9 9 ALA C C 13 180.909 0.009 . 1 . . . . . 9 ALA C . 51596 2 38 . 1 . 1 9 9 ALA CA C 13 54.984 0.034 . 1 . . . . . 9 ALA CA . 51596 2 39 . 1 . 1 9 9 ALA CB C 13 18.059 0.000 . 1 . . . . . 9 ALA CB . 51596 2 40 . 1 . 1 9 9 ALA N N 15 121.975 0.016 . 1 . . . . . 9 ALA N . 51596 2 41 . 1 . 1 10 10 LEU H H 1 8.142 0.001 . 1 . . . . . 10 LEU H . 51596 2 42 . 1 . 1 10 10 LEU C C 13 179.565 0.004 . 1 . . . . . 10 LEU C . 51596 2 43 . 1 . 1 10 10 LEU CA C 13 58.074 0.018 . 1 . . . . . 10 LEU CA . 51596 2 44 . 1 . 1 10 10 LEU CB C 13 41.625 0.000 . 1 . . . . . 10 LEU CB . 51596 2 45 . 1 . 1 10 10 LEU N N 15 122.200 0.028 . 1 . . . . . 10 LEU N . 51596 2 46 . 1 . 1 11 11 GLU H H 1 8.600 0.001 . 1 . . . . . 11 GLU H . 51596 2 47 . 1 . 1 11 11 GLU C C 13 179.584 0.002 . 1 . . . . . 11 GLU C . 51596 2 48 . 1 . 1 11 11 GLU CA C 13 58.837 0.004 . 1 . . . . . 11 GLU CA . 51596 2 49 . 1 . 1 11 11 GLU CB C 13 27.591 0.000 . 1 . . . . . 11 GLU CB . 51596 2 50 . 1 . 1 11 11 GLU N N 15 118.861 0.022 . 1 . . . . . 11 GLU N . 51596 2 51 . 1 . 1 12 12 ALA H H 1 8.131 0.003 . 1 . . . . . 12 ALA H . 51596 2 52 . 1 . 1 12 12 ALA C C 13 180.654 0.000 . 1 . . . . . 12 ALA C . 51596 2 53 . 1 . 1 12 12 ALA CA C 13 55.109 0.019 . 1 . . . . . 12 ALA CA . 51596 2 54 . 1 . 1 12 12 ALA CB C 13 17.770 0.000 . 1 . . . . . 12 ALA CB . 51596 2 55 . 1 . 1 12 12 ALA N N 15 122.945 0.040 . 1 . . . . . 12 ALA N . 51596 2 56 . 1 . 1 13 13 LEU H H 1 7.997 0.002 . 1 . . . . . 13 LEU H . 51596 2 57 . 1 . 1 13 13 LEU C C 13 179.277 0.006 . 1 . . . . . 13 LEU C . 51596 2 58 . 1 . 1 13 13 LEU CA C 13 58.093 0.002 . 1 . . . . . 13 LEU CA . 51596 2 59 . 1 . 1 13 13 LEU CB C 13 41.783 0.000 . 1 . . . . . 13 LEU CB . 51596 2 60 . 1 . 1 13 13 LEU N N 15 122.414 0.036 . 1 . . . . . 13 LEU N . 51596 2 61 . 1 . 1 14 14 GLU H H 1 8.492 0.002 . 1 . . . . . 14 GLU H . 51596 2 62 . 1 . 1 14 14 GLU C C 13 179.664 0.005 . 1 . . . . . 14 GLU C . 51596 2 63 . 1 . 1 14 14 GLU CA C 13 58.881 0.003 . 1 . . . . . 14 GLU CA . 51596 2 64 . 1 . 1 14 14 GLU CB C 13 27.637 0.000 . 1 . . . . . 14 GLU CB . 51596 2 65 . 1 . 1 14 14 GLU N N 15 118.802 0.023 . 1 . . . . . 14 GLU N . 51596 2 66 . 1 . 1 15 15 ALA H H 1 8.157 0.002 . 1 . . . . . 15 ALA H . 51596 2 67 . 1 . 1 15 15 ALA C C 13 180.651 0.001 . 1 . . . . . 15 ALA C . 51596 2 68 . 1 . 1 15 15 ALA CA C 13 55.141 0.000 . 1 . . . . . 15 ALA CA . 51596 2 69 . 1 . 1 15 15 ALA CB C 13 17.733 0.000 . 1 . . . . . 15 ALA CB . 51596 2 70 . 1 . 1 15 15 ALA N N 15 122.858 0.021 . 1 . . . . . 15 ALA N . 51596 2 71 . 1 . 1 16 16 LEU H H 1 8.016 0.001 . 1 . . . . . 16 LEU H . 51596 2 72 . 1 . 1 16 16 LEU C C 13 179.381 0.007 . 1 . . . . . 16 LEU C . 51596 2 73 . 1 . 1 16 16 LEU CA C 13 58.149 0.002 . 1 . . . . . 16 LEU CA . 51596 2 74 . 1 . 1 16 16 LEU CB C 13 41.831 0.000 . 1 . . . . . 16 LEU CB . 51596 2 75 . 1 . 1 16 16 LEU N N 15 122.664 0.036 . 1 . . . . . 16 LEU N . 51596 2 76 . 1 . 1 17 17 GLU H H 1 8.620 0.001 . 1 . . . . . 17 GLU H . 51596 2 77 . 1 . 1 17 17 GLU C C 13 179.755 0.006 . 1 . . . . . 17 GLU C . 51596 2 78 . 1 . 1 17 17 GLU CA C 13 58.862 0.026 . 1 . . . . . 17 GLU CA . 51596 2 79 . 1 . 1 17 17 GLU CB C 13 27.613 0.000 . 1 . . . . . 17 GLU CB . 51596 2 80 . 1 . 1 17 17 GLU N N 15 118.675 0.016 . 1 . . . . . 17 GLU N . 51596 2 81 . 1 . 1 18 18 ALA H H 1 8.161 0.001 . 1 . . . . . 18 ALA H . 51596 2 82 . 1 . 1 18 18 ALA C C 13 180.652 0.013 . 1 . . . . . 18 ALA C . 51596 2 83 . 1 . 1 18 18 ALA CA C 13 55.131 0.001 . 1 . . . . . 18 ALA CA . 51596 2 84 . 1 . 1 18 18 ALA CB C 13 17.794 0.000 . 1 . . . . . 18 ALA CB . 51596 2 85 . 1 . 1 18 18 ALA N N 15 122.964 0.036 . 1 . . . . . 18 ALA N . 51596 2 86 . 1 . 1 19 19 LEU H H 1 7.996 0.002 . 1 . . . . . 19 LEU H . 51596 2 87 . 1 . 1 19 19 LEU C C 13 179.503 0.007 . 1 . . . . . 19 LEU C . 51596 2 88 . 1 . 1 19 19 LEU CA C 13 58.187 0.025 . 1 . . . . . 19 LEU CA . 51596 2 89 . 1 . 1 19 19 LEU CB C 13 41.853 0.000 . 1 . . . . . 19 LEU CB . 51596 2 90 . 1 . 1 19 19 LEU N N 15 122.534 0.033 . 1 . . . . . 19 LEU N . 51596 2 91 . 1 . 1 20 20 GLU H H 1 8.652 0.002 . 1 . . . . . 20 GLU H . 51596 2 92 . 1 . 1 20 20 GLU C C 13 179.664 0.003 . 1 . . . . . 20 GLU C . 51596 2 93 . 1 . 1 20 20 GLU CA C 13 58.821 0.000 . 1 . . . . . 20 GLU CA . 51596 2 94 . 1 . 1 20 20 GLU CB C 13 27.683 0.000 . 1 . . . . . 20 GLU CB . 51596 2 95 . 1 . 1 20 20 GLU N N 15 118.678 0.015 . 1 . . . . . 20 GLU N . 51596 2 96 . 1 . 1 21 21 ALA H H 1 8.129 0.003 . 1 . . . . . 21 ALA H . 51596 2 97 . 1 . 1 21 21 ALA C C 13 180.827 0.007 . 1 . . . . . 21 ALA C . 51596 2 98 . 1 . 1 21 21 ALA CA C 13 55.091 0.002 . 1 . . . . . 21 ALA CA . 51596 2 99 . 1 . 1 21 21 ALA CB C 13 17.807 0.000 . 1 . . . . . 21 ALA CB . 51596 2 100 . 1 . 1 21 21 ALA N N 15 122.798 0.018 . 1 . . . . . 21 ALA N . 51596 2 101 . 1 . 1 22 22 LEU H H 1 7.977 0.002 . 1 . . . . . 22 LEU H . 51596 2 102 . 1 . 1 22 22 LEU C C 13 179.710 0.004 . 1 . . . . . 22 LEU C . 51596 2 103 . 1 . 1 22 22 LEU CA C 13 58.217 0.012 . 1 . . . . . 22 LEU CA . 51596 2 104 . 1 . 1 22 22 LEU CB C 13 41.961 0.000 . 1 . . . . . 22 LEU CB . 51596 2 105 . 1 . 1 22 22 LEU N N 15 122.628 0.024 . 1 . . . . . 22 LEU N . 51596 2 106 . 1 . 1 23 23 GLU H H 1 8.542 0.002 . 1 . . . . . 23 GLU H . 51596 2 107 . 1 . 1 23 23 GLU C C 13 179.540 0.007 . 1 . . . . . 23 GLU C . 51596 2 108 . 1 . 1 23 23 GLU CA C 13 58.667 0.023 . 1 . . . . . 23 GLU CA . 51596 2 109 . 1 . 1 23 23 GLU CB C 13 27.768 0.000 . 1 . . . . . 23 GLU CB . 51596 2 110 . 1 . 1 23 23 GLU N N 15 118.599 0.017 . 1 . . . . . 23 GLU N . 51596 2 111 . 1 . 1 24 24 ALA H H 1 8.210 0.001 . 1 . . . . . 24 ALA H . 51596 2 112 . 1 . 1 24 24 ALA C C 13 180.328 0.006 . 1 . . . . . 24 ALA C . 51596 2 113 . 1 . 1 24 24 ALA CA C 13 54.842 0.028 . 1 . . . . . 24 ALA CA . 51596 2 114 . 1 . 1 24 24 ALA CB C 13 17.888 0.000 . 1 . . . . . 24 ALA CB . 51596 2 115 . 1 . 1 24 24 ALA N N 15 122.607 0.029 . 1 . . . . . 24 ALA N . 51596 2 116 . 1 . 1 25 25 ALA H H 1 7.956 0.001 . 1 . . . . . 25 ALA H . 51596 2 117 . 1 . 1 25 25 ALA C C 13 180.578 0.004 . 1 . . . . . 25 ALA C . 51596 2 118 . 1 . 1 25 25 ALA CA C 13 54.649 0.034 . 1 . . . . . 25 ALA CA . 51596 2 119 . 1 . 1 25 25 ALA CB C 13 18.100 0.000 . 1 . . . . . 25 ALA CB . 51596 2 120 . 1 . 1 25 25 ALA N N 15 121.962 0.034 . 1 . . . . . 25 ALA N . 51596 2 121 . 1 . 1 26 26 GLU H H 1 8.189 0.001 . 1 . . . . . 26 GLU H . 51596 2 122 . 1 . 1 26 26 GLU C C 13 178.206 0.003 . 1 . . . . . 26 GLU C . 51596 2 123 . 1 . 1 26 26 GLU CA C 13 57.835 0.002 . 1 . . . . . 26 GLU CA . 51596 2 124 . 1 . 1 26 26 GLU CB C 13 28.163 0.000 . 1 . . . . . 26 GLU CB . 51596 2 125 . 1 . 1 26 26 GLU N N 15 117.674 0.019 . 1 . . . . . 26 GLU N . 51596 2 126 . 1 . 1 27 27 ALA H H 1 7.923 0.001 . 1 . . . . . 27 ALA H . 51596 2 127 . 1 . 1 27 27 ALA C C 13 178.735 0.006 . 1 . . . . . 27 ALA C . 51596 2 128 . 1 . 1 27 27 ALA CA C 13 53.887 0.010 . 1 . . . . . 27 ALA CA . 51596 2 129 . 1 . 1 27 27 ALA CB C 13 18.493 0.000 . 1 . . . . . 27 ALA CB . 51596 2 130 . 1 . 1 27 27 ALA N N 15 122.234 0.046 . 1 . . . . . 27 ALA N . 51596 2 131 . 1 . 1 28 28 ALA H H 1 7.726 0.001 . 1 . . . . . 28 ALA H . 51596 2 132 . 1 . 1 28 28 ALA C C 13 178.277 0.005 . 1 . . . . . 28 ALA C . 51596 2 133 . 1 . 1 28 28 ALA CA C 13 53.152 0.025 . 1 . . . . . 28 ALA CA . 51596 2 134 . 1 . 1 28 28 ALA CB C 13 18.737 0.000 . 1 . . . . . 28 ALA CB . 51596 2 135 . 1 . 1 28 28 ALA N N 15 120.371 0.023 . 1 . . . . . 28 ALA N . 51596 2 136 . 1 . 1 29 29 LYS H H 1 7.735 0.002 . 1 . . . . . 29 LYS H . 51596 2 137 . 1 . 1 29 29 LYS C C 13 176.431 0.002 . 1 . . . . . 29 LYS C . 51596 2 138 . 1 . 1 29 29 LYS CA C 13 56.696 0.007 . 1 . . . . . 29 LYS CA . 51596 2 139 . 1 . 1 29 29 LYS CB C 13 32.786 0.000 . 1 . . . . . 29 LYS CB . 51596 2 140 . 1 . 1 29 29 LYS N N 15 118.854 0.019 . 1 . . . . . 29 LYS N . 51596 2 141 . 1 . 1 30 30 LYS H H 1 8.013 0.001 . 1 . . . . . 30 LYS H . 51596 2 142 . 1 . 1 30 30 LYS C C 13 176.156 0.002 . 1 . . . . . 30 LYS C . 51596 2 143 . 1 . 1 30 30 LYS CA C 13 56.339 0.022 . 1 . . . . . 30 LYS CA . 51596 2 144 . 1 . 1 30 30 LYS CB C 13 33.146 0.000 . 1 . . . . . 30 LYS CB . 51596 2 145 . 1 . 1 30 30 LYS N N 15 121.310 0.017 . 1 . . . . . 30 LYS N . 51596 2 146 . 1 . 1 31 31 TYR H H 1 8.222 0.002 . 1 . . . . . 31 TYR H . 51596 2 147 . 1 . 1 31 31 TYR C C 13 177.547 0.002 . 1 . . . . . 31 TYR C . 51596 2 148 . 1 . 1 31 31 TYR CA C 13 56.933 0.000 . 1 . . . . . 31 TYR CA . 51596 2 149 . 1 . 1 31 31 TYR N N 15 121.252 0.026 . 1 . . . . . 31 TYR N . 51596 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_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 51596 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name (P3-7)3_pH28_310K _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 15 '3D HNCO' . . . 51596 3 16 '3D HN(CA)CO' . . . 51596 3 17 '3D HN(CO)CA' . . . 51596 3 18 '3D HNCA' . . . 51596 3 19 '3D HN(CO)CACB' . . . 51596 3 20 '2D CON' . . . 51596 3 21 '2D CACO' . . . 51596 3 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 . . 51596 3 2 $software_2 . . 51596 3 3 $software_3 . . 51596 3 4 $software_4 . . 51596 3 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 1 1 LYS C C 13 172.524 0.008 . 1 . . . . . 1 LYS C . 51596 3 2 . 1 . 1 1 1 LYS CA C 13 55.767 0.033 . 1 . . . . . 1 LYS CA . 51596 3 3 . 1 . 1 1 1 LYS CB C 13 33.327 0.000 . 1 . . . . . 1 LYS CB . 51596 3 4 . 1 . 1 2 2 LYS H H 1 8.685 0.000 . 1 . . . . . 2 LYS H . 51596 3 5 . 1 . 1 2 2 LYS C C 13 174.444 0.009 . 1 . . . . . 2 LYS C . 51596 3 6 . 1 . 1 2 2 LYS CA C 13 54.710 0.000 . 1 . . . . . 2 LYS CA . 51596 3 7 . 1 . 1 2 2 LYS N N 15 125.385 0.008 . 1 . . . . . 2 LYS N . 51596 3 8 . 1 . 1 3 3 PRO C C 13 177.483 0.002 . 1 . . . . . 3 PRO C . 51596 3 9 . 1 . 1 3 3 PRO CA C 13 63.495 0.017 . 1 . . . . . 3 PRO CA . 51596 3 10 . 1 . 1 3 3 PRO CB C 13 32.274 0.000 . 1 . . . . . 3 PRO CB . 51596 3 11 . 1 . 1 4 4 GLY H H 1 8.366 0.001 . 1 . . . . . 4 GLY H . 51596 3 12 . 1 . 1 4 4 GLY C C 13 174.096 0.001 . 1 . . . . . 4 GLY C . 51596 3 13 . 1 . 1 4 4 GLY CA C 13 45.342 0.003 . 1 . . . . . 4 GLY CA . 51596 3 14 . 1 . 1 4 4 GLY N N 15 109.124 0.000 . 1 . . . . . 4 GLY N . 51596 3 15 . 1 . 1 5 5 ALA H H 1 8.117 0.000 . 1 . . . . . 5 ALA H . 51596 3 16 . 1 . 1 5 5 ALA C C 13 178.224 0.005 . 1 . . . . . 5 ALA C . 51596 3 17 . 1 . 1 5 5 ALA CA C 13 52.976 0.029 . 1 . . . . . 5 ALA CA . 51596 3 18 . 1 . 1 5 5 ALA CB C 13 19.488 0.000 . 1 . . . . . 5 ALA CB . 51596 3 19 . 1 . 1 5 5 ALA N N 15 123.778 0.001 . 1 . . . . . 5 ALA N . 51596 3 20 . 1 . 1 6 6 SER H H 1 8.270 0.001 . 1 . . . . . 6 SER H . 51596 3 21 . 1 . 1 6 6 SER C C 13 175.335 0.001 . 1 . . . . . 6 SER C . 51596 3 22 . 1 . 1 6 6 SER CA C 13 58.594 0.023 . 1 . . . . . 6 SER CA . 51596 3 23 . 1 . 1 6 6 SER CB C 13 63.896 0.000 . 1 . . . . . 6 SER CB . 51596 3 24 . 1 . 1 6 6 SER N N 15 115.266 0.000 . 1 . . . . . 6 SER N . 51596 3 25 . 1 . 1 7 7 LEU H H 1 8.282 0.001 . 1 . . . . . 7 LEU H . 51596 3 26 . 1 . 1 7 7 LEU C C 13 178.391 0.005 . 1 . . . . . 7 LEU C . 51596 3 27 . 1 . 1 7 7 LEU CA C 13 57.172 0.003 . 1 . . . . . 7 LEU CA . 51596 3 28 . 1 . 1 7 7 LEU CB C 13 41.832 0.000 . 1 . . . . . 7 LEU CB . 51596 3 29 . 1 . 1 7 7 LEU N N 15 124.693 0.007 . 1 . . . . . 7 LEU N . 51596 3 30 . 1 . 1 8 8 ALA H H 1 8.169 0.001 . 1 . . . . . 8 ALA H . 51596 3 31 . 1 . 1 8 8 ALA C C 13 180.090 0.011 . 1 . . . . . 8 ALA C . 51596 3 32 . 1 . 1 8 8 ALA CA C 13 54.741 0.022 . 1 . . . . . 8 ALA CA . 51596 3 33 . 1 . 1 8 8 ALA CB C 13 18.409 0.000 . 1 . . . . . 8 ALA CB . 51596 3 34 . 1 . 1 8 8 ALA N N 15 121.940 0.003 . 1 . . . . . 8 ALA N . 51596 3 35 . 1 . 1 9 9 ALA H H 1 7.962 0.001 . 1 . . . . . 9 ALA H . 51596 3 36 . 1 . 1 9 9 ALA C C 13 180.213 0.008 . 1 . . . . . 9 ALA C . 51596 3 37 . 1 . 1 9 9 ALA CA C 13 54.636 0.039 . 1 . . . . . 9 ALA CA . 51596 3 38 . 1 . 1 9 9 ALA CB C 13 18.379 0.000 . 1 . . . . . 9 ALA CB . 51596 3 39 . 1 . 1 9 9 ALA N N 15 121.514 0.012 . 1 . . . . . 9 ALA N . 51596 3 40 . 1 . 1 10 10 LEU H H 1 7.950 0.001 . 1 . . . . . 10 LEU H . 51596 3 41 . 1 . 1 10 10 LEU C C 13 179.287 0.003 . 1 . . . . . 10 LEU C . 51596 3 42 . 1 . 1 10 10 LEU CA C 13 57.746 0.019 . 1 . . . . . 10 LEU CA . 51596 3 43 . 1 . 1 10 10 LEU CB C 13 41.906 0.000 . 1 . . . . . 10 LEU CB . 51596 3 44 . 1 . 1 10 10 LEU N N 15 120.793 0.003 . 1 . . . . . 10 LEU N . 51596 3 45 . 1 . 1 11 11 GLU H H 1 8.369 0.000 . 1 . . . . . 11 GLU H . 51596 3 46 . 1 . 1 11 11 GLU C C 13 178.891 0.004 . 1 . . . . . 11 GLU C . 51596 3 47 . 1 . 1 11 11 GLU CA C 13 58.669 0.036 . 1 . . . . . 11 GLU CA . 51596 3 48 . 1 . 1 11 11 GLU CB C 13 27.886 0.000 . 1 . . . . . 11 GLU CB . 51596 3 49 . 1 . 1 11 11 GLU N N 15 118.717 0.002 . 1 . . . . . 11 GLU N . 51596 3 50 . 1 . 1 12 12 ALA H H 1 7.977 0.001 . 1 . . . . . 12 ALA H . 51596 3 51 . 1 . 1 12 12 ALA C C 13 180.233 0.009 . 1 . . . . . 12 ALA C . 51596 3 52 . 1 . 1 12 12 ALA CA C 13 54.912 0.015 . 1 . . . . . 12 ALA CA . 51596 3 53 . 1 . 1 12 12 ALA CB C 13 18.087 0.000 . 1 . . . . . 12 ALA CB . 51596 3 54 . 1 . 1 12 12 ALA N N 15 122.653 0.006 . 1 . . . . . 12 ALA N . 51596 3 55 . 1 . 1 13 13 LEU H H 1 7.870 0.000 . 1 . . . . . 13 LEU H . 51596 3 56 . 1 . 1 13 13 LEU C C 13 179.212 0.008 . 1 . . . . . 13 LEU C . 51596 3 57 . 1 . 1 13 13 LEU CA C 13 57.927 0.015 . 1 . . . . . 13 LEU CA . 51596 3 58 . 1 . 1 13 13 LEU CB C 13 41.990 0.000 . 1 . . . . . 13 LEU CB . 51596 3 59 . 1 . 1 13 13 LEU N N 15 120.939 0.001 . 1 . . . . . 13 LEU N . 51596 3 60 . 1 . 1 14 14 GLU H H 1 8.321 0.001 . 1 . . . . . 14 GLU H . 51596 3 61 . 1 . 1 14 14 GLU C C 13 179.099 0.000 . 1 . . . . . 14 GLU C . 51596 3 62 . 1 . 1 14 14 GLU CA C 13 58.855 0.001 . 1 . . . . . 14 GLU CA . 51596 3 63 . 1 . 1 14 14 GLU CB C 13 27.821 0.000 . 1 . . . . . 14 GLU CB . 51596 3 64 . 1 . 1 14 14 GLU N N 15 118.612 0.005 . 1 . . . . . 14 GLU N . 51596 3 65 . 1 . 1 15 15 ALA H H 1 8.029 0.000 . 1 . . . . . 15 ALA H . 51596 3 66 . 1 . 1 15 15 ALA C C 13 180.328 0.009 . 1 . . . . . 15 ALA C . 51596 3 67 . 1 . 1 15 15 ALA CA C 13 55.008 0.001 . 1 . . . . . 15 ALA CA . 51596 3 68 . 1 . 1 15 15 ALA CB C 13 18.113 0.000 . 1 . . . . . 15 ALA CB . 51596 3 69 . 1 . 1 15 15 ALA N N 15 122.643 0.017 . 1 . . . . . 15 ALA N . 51596 3 70 . 1 . 1 16 16 LEU H H 1 7.875 0.001 . 1 . . . . . 16 LEU H . 51596 3 71 . 1 . 1 16 16 LEU C C 13 179.313 0.006 . 1 . . . . . 16 LEU C . 51596 3 72 . 1 . 1 16 16 LEU CA C 13 57.940 0.075 . 1 . . . . . 16 LEU CA . 51596 3 73 . 1 . 1 16 16 LEU CB C 13 41.998 0.000 . 1 . . . . . 16 LEU CB . 51596 3 74 . 1 . 1 16 16 LEU N N 15 121.136 0.015 . 1 . . . . . 16 LEU N . 51596 3 75 . 1 . 1 17 17 GLU H H 1 8.413 0.001 . 1 . . . . . 17 GLU H . 51596 3 76 . 1 . 1 17 17 GLU C C 13 179.205 0.012 . 1 . . . . . 17 GLU C . 51596 3 77 . 1 . 1 17 17 GLU CA C 13 58.884 0.035 . 1 . . . . . 17 GLU CA . 51596 3 78 . 1 . 1 17 17 GLU CB C 13 27.824 0.000 . 1 . . . . . 17 GLU CB . 51596 3 79 . 1 . 1 17 17 GLU N N 15 118.528 0.003 . 1 . . . . . 17 GLU N . 51596 3 80 . 1 . 1 18 18 ALA H H 1 8.030 0.001 . 1 . . . . . 18 ALA H . 51596 3 81 . 1 . 1 18 18 ALA C C 13 180.344 0.014 . 1 . . . . . 18 ALA C . 51596 3 82 . 1 . 1 18 18 ALA CA C 13 55.035 0.006 . 1 . . . . . 18 ALA CA . 51596 3 83 . 1 . 1 18 18 ALA CB C 13 18.094 0.000 . 1 . . . . . 18 ALA CB . 51596 3 84 . 1 . 1 18 18 ALA N N 15 122.645 0.008 . 1 . . . . . 18 ALA N . 51596 3 85 . 1 . 1 19 19 LEU H H 1 7.869 0.001 . 1 . . . . . 19 LEU H . 51596 3 86 . 1 . 1 19 19 LEU C C 13 179.339 0.018 . 1 . . . . . 19 LEU C . 51596 3 87 . 1 . 1 19 19 LEU CA C 13 57.983 0.012 . 1 . . . . . 19 LEU CA . 51596 3 88 . 1 . 1 19 19 LEU CB C 13 41.990 0.000 . 1 . . . . . 19 LEU CB . 51596 3 89 . 1 . 1 19 19 LEU N N 15 121.108 0.017 . 1 . . . . . 19 LEU N . 51596 3 90 . 1 . 1 20 20 GLU H H 1 8.425 0.001 . 1 . . . . . 20 GLU H . 51596 3 91 . 1 . 1 20 20 GLU C C 13 179.079 0.000 . 1 . . . . . 20 GLU C . 51596 3 92 . 1 . 1 20 20 GLU CA C 13 58.823 0.004 . 1 . . . . . 20 GLU CA . 51596 3 93 . 1 . 1 20 20 GLU CB C 13 27.913 0.000 . 1 . . . . . 20 GLU CB . 51596 3 94 . 1 . 1 20 20 GLU N N 15 118.511 0.001 . 1 . . . . . 20 GLU N . 51596 3 95 . 1 . 1 21 21 ALA H H 1 7.990 0.000 . 1 . . . . . 21 ALA H . 51596 3 96 . 1 . 1 21 21 ALA C C 13 180.463 0.006 . 1 . . . . . 21 ALA C . 51596 3 97 . 1 . 1 21 21 ALA CA C 13 54.971 0.015 . 1 . . . . . 21 ALA CA . 51596 3 98 . 1 . 1 21 21 ALA CB C 13 18.110 0.000 . 1 . . . . . 21 ALA CB . 51596 3 99 . 1 . 1 21 21 ALA N N 15 122.421 0.000 . 1 . . . . . 21 ALA N . 51596 3 100 . 1 . 1 22 22 LEU H H 1 7.849 0.002 . 1 . . . . . 22 LEU H . 51596 3 101 . 1 . 1 22 22 LEU C C 13 179.386 0.007 . 1 . . . . . 22 LEU C . 51596 3 102 . 1 . 1 22 22 LEU CA C 13 57.923 0.020 . 1 . . . . . 22 LEU CA . 51596 3 103 . 1 . 1 22 22 LEU CB C 13 42.142 0.000 . 1 . . . . . 22 LEU CB . 51596 3 104 . 1 . 1 22 22 LEU N N 15 121.347 0.005 . 1 . . . . . 22 LEU N . 51596 3 105 . 1 . 1 23 23 GLU H H 1 8.313 0.002 . 1 . . . . . 23 GLU H . 51596 3 106 . 1 . 1 23 23 GLU C C 13 178.864 0.006 . 1 . . . . . 23 GLU C . 51596 3 107 . 1 . 1 23 23 GLU CA C 13 58.451 0.036 . 1 . . . . . 23 GLU CA . 51596 3 108 . 1 . 1 23 23 GLU CB C 13 28.018 0.000 . 1 . . . . . 23 GLU CB . 51596 3 109 . 1 . 1 23 23 GLU N N 15 118.317 0.005 . 1 . . . . . 23 GLU N . 51596 3 110 . 1 . 1 24 24 ALA H H 1 8.048 0.001 . 1 . . . . . 24 ALA H . 51596 3 111 . 1 . 1 24 24 ALA C C 13 179.806 0.007 . 1 . . . . . 24 ALA C . 51596 3 112 . 1 . 1 24 24 ALA CA C 13 54.638 0.045 . 1 . . . . . 24 ALA CA . 51596 3 113 . 1 . 1 24 24 ALA CB C 13 18.153 0.000 . 1 . . . . . 24 ALA CB . 51596 3 114 . 1 . 1 24 24 ALA N N 15 122.335 0.007 . 1 . . . . . 24 ALA N . 51596 3 115 . 1 . 1 25 25 ALA H H 1 7.837 0.003 . 1 . . . . . 25 ALA H . 51596 3 116 . 1 . 1 25 25 ALA C C 13 179.940 0.008 . 1 . . . . . 25 ALA C . 51596 3 117 . 1 . 1 25 25 ALA CA C 13 54.313 0.032 . 1 . . . . . 25 ALA CA . 51596 3 118 . 1 . 1 25 25 ALA CB C 13 18.411 0.000 . 1 . . . . . 25 ALA CB . 51596 3 119 . 1 . 1 25 25 ALA N N 15 121.350 0.002 . 1 . . . . . 25 ALA N . 51596 3 120 . 1 . 1 26 26 GLU H H 1 8.033 0.000 . 1 . . . . . 26 GLU H . 51596 3 121 . 1 . 1 26 26 GLU C C 13 177.559 0.004 . 1 . . . . . 26 GLU C . 51596 3 122 . 1 . 1 26 26 GLU CA C 13 57.408 0.005 . 1 . . . . . 26 GLU CA . 51596 3 123 . 1 . 1 26 26 GLU CB C 13 28.326 0.000 . 1 . . . . . 26 GLU CB . 51596 3 124 . 1 . 1 26 26 GLU N N 15 117.220 0.003 . 1 . . . . . 26 GLU N . 51596 3 125 . 1 . 1 27 27 ALA H H 1 7.840 0.000 . 1 . . . . . 27 ALA H . 51596 3 126 . 1 . 1 27 27 ALA C C 13 178.303 0.006 . 1 . . . . . 27 ALA C . 51596 3 127 . 1 . 1 27 27 ALA CA C 13 53.618 0.006 . 1 . . . . . 27 ALA CA . 51596 3 128 . 1 . 1 27 27 ALA CB C 13 18.771 0.000 . 1 . . . . . 27 ALA CB . 51596 3 129 . 1 . 1 27 27 ALA N N 15 122.441 0.005 . 1 . . . . . 27 ALA N . 51596 3 130 . 1 . 1 28 28 ALA H H 1 7.698 0.000 . 1 . . . . . 28 ALA H . 51596 3 131 . 1 . 1 28 28 ALA C C 13 178.022 0.007 . 1 . . . . . 28 ALA C . 51596 3 132 . 1 . 1 28 28 ALA CA C 13 53.016 0.018 . 1 . . . . . 28 ALA CA . 51596 3 133 . 1 . 1 28 28 ALA CB C 13 18.982 0.000 . 1 . . . . . 28 ALA CB . 51596 3 134 . 1 . 1 28 28 ALA N N 15 120.690 0.004 . 1 . . . . . 28 ALA N . 51596 3 135 . 1 . 1 29 29 LYS H H 1 7.735 0.000 . 1 . . . . . 29 LYS H . 51596 3 136 . 1 . 1 29 29 LYS C C 13 176.282 0.004 . 1 . . . . . 29 LYS C . 51596 3 137 . 1 . 1 29 29 LYS CA C 13 56.534 0.010 . 1 . . . . . 29 LYS CA . 51596 3 138 . 1 . 1 29 29 LYS CB C 13 32.853 0.000 . 1 . . . . . 29 LYS CB . 51596 3 139 . 1 . 1 29 29 LYS N N 15 118.801 0.002 . 1 . . . . . 29 LYS N . 51596 3 140 . 1 . 1 30 30 LYS H H 1 7.914 0.001 . 1 . . . . . 30 LYS H . 51596 3 141 . 1 . 1 30 30 LYS C C 13 176.056 0.001 . 1 . . . . . 30 LYS C . 51596 3 142 . 1 . 1 30 30 LYS CA C 13 56.359 0.013 . 1 . . . . . 30 LYS CA . 51596 3 143 . 1 . 1 30 30 LYS CB C 13 33.241 0.000 . 1 . . . . . 30 LYS CB . 51596 3 144 . 1 . 1 30 30 LYS N N 15 121.176 0.001 . 1 . . . . . 30 LYS N . 51596 3 145 . 1 . 1 31 31 TYR H H 1 8.026 0.000 . 1 . . . . . 31 TYR H . 51596 3 146 . 1 . 1 31 31 TYR C C 13 177.471 0.011 . 1 . . . . . 31 TYR C . 51596 3 147 . 1 . 1 31 31 TYR CA C 13 56.923 0.000 . 1 . . . . . 31 TYR CA . 51596 3 148 . 1 . 1 31 31 TYR N N 15 120.863 0.007 . 1 . . . . . 31 TYR N . 51596 3 stop_ save_