################################### # 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 19767 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.5 _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 2 '2D NCA' . . . 19767 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 19 19 ASN C C 13 177.114 0.3 . 1 . . . . 19 ASN C . 19767 1 2 . 1 1 19 19 ASN CA C 13 53.005 0.3 . 1 . . . . 19 ASN CA . 19767 1 3 . 1 1 19 19 ASN CB C 13 38.672 0.3 . 1 . . . . 19 ASN CB . 19767 1 4 . 1 1 19 19 ASN N N 15 114.809 0.3 . 1 . . . . 19 ASN N . 19767 1 5 . 1 1 20 20 PHE C C 13 173.384 0.3 . 1 . . . . 20 PHE C . 19767 1 6 . 1 1 20 20 PHE CA C 13 57.185 0.3 . 1 . . . . 20 PHE CA . 19767 1 7 . 1 1 20 20 PHE CB C 13 42.296 0.3 . 1 . . . . 20 PHE CB . 19767 1 8 . 1 1 20 20 PHE N N 15 126.203 0.3 . 1 . . . . 20 PHE N . 19767 1 9 . 1 1 21 21 GLU C C 13 174.830 0.3 . 1 . . . . 21 GLU C . 19767 1 10 . 1 1 21 21 GLU CA C 13 54.722 0.3 . 1 . . . . 21 GLU CA . 19767 1 11 . 1 1 21 21 GLU CB C 13 33.756 0.3 . 1 . . . . 21 GLU CB . 19767 1 12 . 1 1 21 21 GLU N N 15 131.884 0.3 . 1 . . . . 21 GLU N . 19767 1 13 . 1 1 28 28 PRO C C 13 176.207 0.3 . 1 . . . . 28 PRO C . 19767 1 14 . 1 1 28 28 PRO CA C 13 62.646 0.3 . 1 . . . . 28 PRO CA . 19767 1 15 . 1 1 28 28 PRO CB C 13 31.863 0.3 . 1 . . . . 28 PRO CB . 19767 1 16 . 1 1 29 29 VAL CA C 13 60.655 0.3 . 1 . . . . 29 VAL CA . 19767 1 17 . 1 1 29 29 VAL CB C 13 35.545 0.3 . 1 . . . . 29 VAL CB . 19767 1 18 . 1 1 29 29 VAL N N 15 124.011 0.3 . 1 . . . . 29 VAL N . 19767 1 19 . 1 1 33 33 GLY C C 13 171.987 0.3 . 1 . . . . 33 GLY C . 19767 1 20 . 1 1 33 33 GLY CA C 13 48.172 0.3 . 1 . . . . 33 GLY CA . 19767 1 21 . 1 1 33 33 GLY N N 15 120.977 0.3 . 1 . . . . 33 GLY N . 19767 1 22 . 1 1 34 34 SER C C 13 172.188 0.3 . 1 . . . . 34 SER C . 19767 1 23 . 1 1 34 34 SER CA C 13 57.334 0.3 . 1 . . . . 34 SER CA . 19767 1 24 . 1 1 34 34 SER CB C 13 67.579 0.3 . 1 . . . . 34 SER CB . 19767 1 25 . 1 1 34 34 SER N N 15 108.581 0.3 . 1 . . . . 34 SER N . 19767 1 26 . 1 1 35 35 ILE C C 13 175.215 0.3 . 1 . . . . 35 ILE C . 19767 1 27 . 1 1 35 35 ILE CA C 13 60.083 0.3 . 1 . . . . 35 ILE CA . 19767 1 28 . 1 1 35 35 ILE CB C 13 42.132 0.3 . 1 . . . . 35 ILE CB . 19767 1 29 . 1 1 35 35 ILE N N 15 120.180 0.3 . 1 . . . . 35 ILE N . 19767 1 30 . 1 1 36 36 LYS C C 13 175.185 0.3 . 1 . . . . 36 LYS C . 19767 1 31 . 1 1 36 36 LYS CA C 13 54.764 0.3 . 1 . . . . 36 LYS CA . 19767 1 32 . 1 1 36 36 LYS CB C 13 35.757 0.3 . 1 . . . . 36 LYS CB . 19767 1 33 . 1 1 36 36 LYS N N 15 128.600 0.3 . 1 . . . . 36 LYS N . 19767 1 34 . 1 1 37 37 GLY C C 13 171.180 0.3 . 1 . . . . 37 GLY C . 19767 1 35 . 1 1 37 37 GLY CA C 13 45.078 0.3 . 1 . . . . 37 GLY CA . 19767 1 36 . 1 1 37 37 GLY N N 15 114.660 0.3 . 1 . . . . 37 GLY N . 19767 1 37 . 1 1 38 38 LEU C C 13 174.072 0.3 . 1 . . . . 38 LEU C . 19767 1 38 . 1 1 38 38 LEU CA C 13 53.930 0.3 . 1 . . . . 38 LEU CA . 19767 1 39 . 1 1 38 38 LEU CB C 13 44.264 0.3 . 1 . . . . 38 LEU CB . 19767 1 40 . 1 1 38 38 LEU N N 15 133.718 0.3 . 1 . . . . 38 LEU N . 19767 1 41 . 1 1 39 39 THR C C 13 174.243 0.3 . 1 . . . . 39 THR C . 19767 1 42 . 1 1 39 39 THR CA C 13 60.794 0.3 . 1 . . . . 39 THR CA . 19767 1 43 . 1 1 39 39 THR CB C 13 68.838 0.3 . 1 . . . . 39 THR CB . 19767 1 44 . 1 1 39 39 THR N N 15 124.170 0.3 . 1 . . . . 39 THR N . 19767 1 45 . 1 1 40 40 GLU C C 13 176.430 0.3 . 1 . . . . 40 GLU C . 19767 1 46 . 1 1 40 40 GLU CA C 13 57.224 0.3 . 1 . . . . 40 GLU CA . 19767 1 47 . 1 1 40 40 GLU CB C 13 30.758 0.3 . 1 . . . . 40 GLU CB . 19767 1 48 . 1 1 40 40 GLU N N 15 125.270 0.3 . 1 . . . . 40 GLU N . 19767 1 49 . 1 1 45 45 PHE CA C 13 57.306 0.3 . 1 . . . . 45 PHE CA . 19767 1 50 . 1 1 45 45 PHE CB C 13 42.717 0.3 . 1 . . . . 45 PHE CB . 19767 1 51 . 1 1 45 45 PHE N N 15 126.173 0.3 . 1 . . . . 45 PHE N . 19767 1 52 . 1 1 50 50 ALA C C 13 176.247 0.3 . 1 . . . . 50 ALA C . 19767 1 53 . 1 1 50 50 ALA CA C 13 53.468 0.3 . 1 . . . . 50 ALA CA . 19767 1 54 . 1 1 50 50 ALA N N 15 128.458 0.3 . 1 . . . . 50 ALA N . 19767 1 55 . 1 1 51 51 GLY C C 13 171.603 0.3 . 1 . . . . 51 GLY C . 19767 1 56 . 1 1 51 51 GLY CA C 13 48.585 0.3 . 1 . . . . 51 GLY CA . 19767 1 57 . 1 1 51 51 GLY N N 15 113.646 0.3 . 1 . . . . 51 GLY N . 19767 1 58 . 1 1 52 52 GLY C C 13 173.102 0.3 . 1 . . . . 52 GLY C . 19767 1 59 . 1 1 52 52 GLY CA C 13 46.894 0.3 . 1 . . . . 52 GLY CA . 19767 1 60 . 1 1 52 52 GLY N N 15 115.100 0.3 . 1 . . . . 52 GLY N . 19767 1 61 . 1 1 58 58 THR C C 13 172.107 0.3 . 1 . . . . 58 THR C . 19767 1 62 . 1 1 58 58 THR CA C 13 60.882 0.3 . 1 . . . . 58 THR CA . 19767 1 63 . 1 1 58 58 THR CB C 13 71.437 0.3 . 1 . . . . 58 THR CB . 19767 1 64 . 1 1 58 58 THR N N 15 122.404 0.3 . 1 . . . . 58 THR N . 19767 1 65 . 1 1 59 59 ALA C C 13 174.615 0.3 . 1 . . . . 59 ALA C . 19767 1 66 . 1 1 59 59 ALA CA C 13 49.948 0.3 . 1 . . . . 59 ALA CA . 19767 1 67 . 1 1 59 59 ALA CB C 13 21.477 0.3 . 1 . . . . 59 ALA CB . 19767 1 68 . 1 1 59 59 ALA N N 15 129.563 0.3 . 1 . . . . 59 ALA N . 19767 1 69 . 1 1 62 62 ASP C C 13 174.490 0.3 . 1 . . . . 62 ASP C . 19767 1 70 . 1 1 62 62 ASP CA C 13 57.024 0.3 . 1 . . . . 62 ASP CA . 19767 1 71 . 1 1 62 62 ASP CB C 13 39.853 0.3 . 1 . . . . 62 ASP CB . 19767 1 72 . 1 1 63 63 GLY C C 13 171.036 0.3 . 1 . . . . 63 GLY C . 19767 1 73 . 1 1 63 63 GLY CA C 13 44.721 0.3 . 1 . . . . 63 GLY CA . 19767 1 74 . 1 1 63 63 GLY N N 15 110.047 0.3 . 1 . . . . 63 GLY N . 19767 1 75 . 1 1 64 64 VAL C C 13 173.289 0.3 . 1 . . . . 64 VAL C . 19767 1 76 . 1 1 64 64 VAL CA C 13 60.722 0.3 . 1 . . . . 64 VAL CA . 19767 1 77 . 1 1 64 64 VAL CB C 13 35.315 0.3 . 1 . . . . 64 VAL CB . 19767 1 78 . 1 1 64 64 VAL N N 15 122.790 0.3 . 1 . . . . 64 VAL N . 19767 1 79 . 1 1 65 65 ALA CB C 13 22.130 0.3 . 1 . . . . 65 ALA CB . 19767 1 80 . 1 1 65 65 ALA N N 15 127.997 0.3 . 1 . . . . 65 ALA N . 19767 1 81 . 1 1 77 77 SER C C 13 171.254 0.3 . 1 . . . . 77 SER C . 19767 1 82 . 1 1 77 77 SER CA C 13 55.407 0.3 . 1 . . . . 77 SER CA . 19767 1 83 . 1 1 77 77 SER CB C 13 63.407 0.3 . 1 . . . . 77 SER CB . 19767 1 84 . 1 1 77 77 SER N N 15 125.500 0.3 . 1 . . . . 77 SER N . 19767 1 85 . 1 1 78 78 GLY C C 13 171.303 0.3 . 1 . . . . 78 GLY C . 19767 1 86 . 1 1 78 78 GLY CA C 13 44.034 0.3 . 1 . . . . 78 GLY CA . 19767 1 87 . 1 1 78 78 GLY N N 15 116.309 0.3 . 1 . . . . 78 GLY N . 19767 1 88 . 1 1 79 79 ASP C C 13 176.113 0.3 . 1 . . . . 79 ASP C . 19767 1 89 . 1 1 79 79 ASP CA C 13 51.223 0.3 . 1 . . . . 79 ASP CA . 19767 1 90 . 1 1 79 79 ASP CB C 13 41.896 0.3 . 1 . . . . 79 ASP CB . 19767 1 91 . 1 1 79 79 ASP N N 15 119.442 0.3 . 1 . . . . 79 ASP N . 19767 1 92 . 1 1 80 80 HIS C C 13 174.830 0.3 . 1 . . . . 80 HIS C . 19767 1 93 . 1 1 80 80 HIS CA C 13 56.729 0.3 . 1 . . . . 80 HIS CA . 19767 1 94 . 1 1 80 80 HIS CB C 13 25.359 0.3 . 1 . . . . 80 HIS CB . 19767 1 95 . 1 1 80 80 HIS N N 15 110.906 0.3 . 1 . . . . 80 HIS N . 19767 1 96 . 1 1 81 81 SER C C 13 173.140 0.3 . 1 . . . . 81 SER C . 19767 1 97 . 1 1 81 81 SER CA C 13 57.928 0.3 . 1 . . . . 81 SER CA . 19767 1 98 . 1 1 81 81 SER CB C 13 67.415 0.3 . 1 . . . . 81 SER CB . 19767 1 99 . 1 1 81 81 SER N N 15 118.278 0.3 . 1 . . . . 81 SER N . 19767 1 100 . 1 1 82 82 ILE C C 13 175.454 0.3 . 1 . . . . 82 ILE C . 19767 1 101 . 1 1 82 82 ILE CA C 13 60.671 0.3 . 1 . . . . 82 ILE CA . 19767 1 102 . 1 1 82 82 ILE CB C 13 36.393 0.3 . 1 . . . . 82 ILE CB . 19767 1 103 . 1 1 82 82 ILE N N 15 121.532 0.3 . 1 . . . . 82 ILE N . 19767 1 104 . 1 1 83 83 ILE C C 13 174.407 0.3 . 1 . . . . 83 ILE C . 19767 1 105 . 1 1 83 83 ILE CA C 13 61.147 0.3 . 1 . . . . 83 ILE CA . 19767 1 106 . 1 1 83 83 ILE CB C 13 36.487 0.3 . 1 . . . . 83 ILE CB . 19767 1 107 . 1 1 83 83 ILE N N 15 124.051 0.3 . 1 . . . . 83 ILE N . 19767 1 stop_ save_