################################### # 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 51866 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Fibrillar form of hIAPP_C2S/C7S mutant' _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 15N-1H "CP-HSQC"' . . . 51866 1 2 '3D (H)CANH' . . . 51866 1 3 '3D (H)(CO)CA(CO)NH' . . . 51866 1 4 '3D (H)(CA)CB(CA)NH' . . . 51866 1 5 '3D (H)CONH' . . . 51866 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 . . 51866 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 ASN C C 13 174.092 . . . . . . . . 3 N C . 51866 1 2 . 1 . 1 3 3 ASN CA C 13 50.522 . . . . . . . . 3 N CA . 51866 1 3 . 1 . 1 4 4 THR H H 1 8.728 . . . . . . . . 4 T HN . 51866 1 4 . 1 . 1 4 4 THR C C 13 172.506 . . . . . . . . 4 T C . 51866 1 5 . 1 . 1 4 4 THR CA C 13 61.766 . . . . . . . . 4 T CA . 51866 1 6 . 1 . 1 4 4 THR CB C 13 71.393 . . . . . . . . 4 T CB . 51866 1 7 . 1 . 1 4 4 THR N N 15 118.119 . . . . . . . . 4 T N . 51866 1 8 . 1 . 1 5 5 ALA H H 1 8.756 . . . . . . . . 5 A HN . 51866 1 9 . 1 . 1 5 5 ALA C C 13 175.797 . . . . . . . . 5 A C . 51866 1 10 . 1 . 1 5 5 ALA CA C 13 51.119 . . . . . . . . 5 A CA . 51866 1 11 . 1 . 1 5 5 ALA CB C 13 20.235 . . . . . . . . 5 A CB . 51866 1 12 . 1 . 1 5 5 ALA N N 15 130.135 . . . . . . . . 5 A N . 51866 1 13 . 1 . 1 6 6 THR H H 1 8.939 . . . . . . . . 6 T HN . 51866 1 14 . 1 . 1 6 6 THR C C 13 173.033 . . . . . . . . 6 T C . 51866 1 15 . 1 . 1 6 6 THR CA C 13 61.548 . . . . . . . . 6 T CA . 51866 1 16 . 1 . 1 6 6 THR CB C 13 70.351 . . . . . . . . 6 T CB . 51866 1 17 . 1 . 1 6 6 THR N N 15 120.799 . . . . . . . . 6 T N . 51866 1 18 . 1 . 1 7 7 SER H H 1 8.918 . . . . . . . . 7 S HN . 51866 1 19 . 1 . 1 7 7 SER C C 13 171.835 . . . . . . . . 7 S C . 51866 1 20 . 1 . 1 7 7 SER CA C 13 56.305 . . . . . . . . 7 S CA . 51866 1 21 . 1 . 1 7 7 SER CB C 13 65.523 . . . . . . . . 7 S CB . 51866 1 22 . 1 . 1 7 7 SER N N 15 120.502 . . . . . . . . 7 S N . 51866 1 23 . 1 . 1 8 8 ALA H H 1 8.793 . . . . . . . . 8 A HN . 51866 1 24 . 1 . 1 8 8 ALA C C 13 175.948 . . . . . . . . 8 A C . 51866 1 25 . 1 . 1 8 8 ALA CA C 13 50.476 . . . . . . . . 8 A CA . 51866 1 26 . 1 . 1 8 8 ALA CB C 13 20.538 . . . . . . . . 8 A CB . 51866 1 27 . 1 . 1 8 8 ALA N N 15 127.108 . . . . . . . . 8 A N . 51866 1 28 . 1 . 1 9 9 THR H H 1 9.314 . . . . . . . . 9 T HN . 51866 1 29 . 1 . 1 9 9 THR C C 13 170.733 . . . . . . . . 9 T C . 51866 1 30 . 1 . 1 9 9 THR CA C 13 60.786 . . . . . . . . 9 T CA . 51866 1 31 . 1 . 1 9 9 THR CB C 13 70.683 . . . . . . . . 9 T CB . 51866 1 32 . 1 . 1 9 9 THR N N 15 122.988 . . . . . . . . 9 T N . 51866 1 33 . 1 . 1 10 10 GLN H H 1 9.214 . . . . . . . . 10 Q HN . 51866 1 34 . 1 . 1 10 10 GLN C C 13 174.222 . . . . . . . . 10 Q C . 51866 1 35 . 1 . 1 10 10 GLN CA C 13 54.000 . . . . . . . . 10 Q CA . 51866 1 36 . 1 . 1 10 10 GLN CB C 13 33.409 . . . . . . . . 10 Q CB . 51866 1 37 . 1 . 1 10 10 GLN N N 15 128.500 . . . . . . . . 10 Q N . 51866 1 38 . 1 . 1 11 11 ARG H H 1 9.020 . . . . . . . . 11 R HN . 51866 1 39 . 1 . 1 11 11 ARG C C 13 171.490 . . . . . . . . 11 R C . 51866 1 40 . 1 . 1 11 11 ARG CA C 13 54.186 . . . . . . . . 11 R CA . 51866 1 41 . 1 . 1 11 11 ARG CB C 13 33.591 . . . . . . . . 11 R CB . 51866 1 42 . 1 . 1 11 11 ARG N N 15 126.158 . . . . . . . . 11 R N . 51866 1 43 . 1 . 1 12 12 LEU H H 1 8.252 . . . . . . . . 12 L HN . 51866 1 44 . 1 . 1 12 12 LEU C C 13 175.598 . . . . . . . . 12 L C . 51866 1 45 . 1 . 1 12 12 LEU CA C 13 55.682 . . . . . . . . 12 L CA . 51866 1 46 . 1 . 1 12 12 LEU CB C 13 42.525 . . . . . . . . 12 L CB . 51866 1 47 . 1 . 1 12 12 LEU N N 15 122.090 . . . . . . . . 12 L N . 51866 1 48 . 1 . 1 13 13 ALA H H 1 8.939 . . . . . . . . 13 A HN . 51866 1 49 . 1 . 1 13 13 ALA C C 13 176.365 . . . . . . . . 13 A C . 51866 1 50 . 1 . 1 13 13 ALA CA C 13 51.003 . . . . . . . . 13 A CA . 51866 1 51 . 1 . 1 13 13 ALA CB C 13 22.531 . . . . . . . . 13 A CB . 51866 1 52 . 1 . 1 13 13 ALA N N 15 123.332 . . . . . . . . 13 A N . 51866 1 53 . 1 . 1 14 14 ASN H H 1 8.917 . . . . . . . . 14 N HN . 51866 1 54 . 1 . 1 14 14 ASN C C 13 173.447 . . . . . . . . 14 N C . 51866 1 55 . 1 . 1 14 14 ASN CA C 13 54.051 . . . . . . . . 14 N CA . 51866 1 56 . 1 . 1 14 14 ASN CB C 13 34.589 . . . . . . . . 14 N CB . 51866 1 57 . 1 . 1 14 14 ASN N N 15 115.680 . . . . . . . . 14 N N . 51866 1 58 . 1 . 1 15 15 PHE H H 1 9.206 . . . . . . . . 15 F HN . 51866 1 59 . 1 . 1 15 15 PHE C C 13 171.875 . . . . . . . . 15 F C . 51866 1 60 . 1 . 1 15 15 PHE CA C 13 55.971 . . . . . . . . 15 F CA . 51866 1 61 . 1 . 1 15 15 PHE CB C 13 43.738 . . . . . . . . 15 F CB . 51866 1 62 . 1 . 1 15 15 PHE N N 15 124.555 . . . . . . . . 15 F N . 51866 1 63 . 1 . 1 16 16 LEU H H 1 9.104 . . . . . . . . 16 L HN . 51866 1 64 . 1 . 1 16 16 LEU C C 13 173.574 . . . . . . . . 16 L C . 51866 1 65 . 1 . 1 16 16 LEU CA C 13 53.365 . . . . . . . . 16 L CA . 51866 1 66 . 1 . 1 16 16 LEU CB C 13 42.417 . . . . . . . . 16 L CB . 51866 1 67 . 1 . 1 16 16 LEU N N 15 122.269 . . . . . . . . 16 L N . 51866 1 68 . 1 . 1 17 17 VAL H H 1 9.454 . . . . . . . . 17 V HN . 51866 1 69 . 1 . 1 17 17 VAL C C 13 172.753 . . . . . . . . 17 V C . 51866 1 70 . 1 . 1 17 17 VAL CA C 13 60.374 . . . . . . . . 17 V CA . 51866 1 71 . 1 . 1 17 17 VAL CB C 13 34.287 . . . . . . . . 17 V CB . 51866 1 72 . 1 . 1 17 17 VAL N N 15 123.781 . . . . . . . . 17 V N . 51866 1 73 . 1 . 1 18 18 HIS H H 1 9.253 . . . . . . . . 18 H HN . 51866 1 74 . 1 . 1 18 18 HIS C C 13 173.817 . . . . . . . . 18 H C . 51866 1 75 . 1 . 1 18 18 HIS CA C 13 54.883 . . . . . . . . 18 H CA . 51866 1 76 . 1 . 1 18 18 HIS CB C 13 31.780 . . . . . . . . 18 H CB . 51866 1 77 . 1 . 1 18 18 HIS N N 15 127.058 . . . . . . . . 18 H N . 51866 1 78 . 1 . 1 19 19 SER H H 1 9.329 . . . . . . . . 19 S HN . 51866 1 79 . 1 . 1 19 19 SER C C 13 173.758 . . . . . . . . 19 S C . 51866 1 80 . 1 . 1 19 19 SER CA C 13 55.469 . . . . . . . . 19 S CA . 51866 1 81 . 1 . 1 19 19 SER CB C 13 63.405 . . . . . . . . 19 S CB . 51866 1 82 . 1 . 1 19 19 SER N N 15 116.128 . . . . . . . . 19 S N . 51866 1 83 . 1 . 1 20 20 SER H H 1 9.071 . . . . . . . . 20 S HN . 51866 1 84 . 1 . 1 20 20 SER C C 13 174.152 . . . . . . . . 20 S C . 51866 1 85 . 1 . 1 20 20 SER CA C 13 55.729 . . . . . . . . 20 S CA . 51866 1 86 . 1 . 1 20 20 SER CB C 13 63.840 . . . . . . . . 20 S CB . 51866 1 87 . 1 . 1 20 20 SER N N 15 116.093 . . . . . . . . 20 S N . 51866 1 88 . 1 . 1 21 21 ASN H H 1 8.685 . . . . . . . . 21 N HN . 51866 1 89 . 1 . 1 21 21 ASN C C 13 171.891 . . . . . . . . 21 N C . 51866 1 90 . 1 . 1 21 21 ASN CA C 13 53.600 . . . . . . . . 21 N CA . 51866 1 91 . 1 . 1 21 21 ASN CB C 13 40.178 . . . . . . . . 21 N CB . 51866 1 92 . 1 . 1 21 21 ASN N N 15 121.354 . . . . . . . . 21 N N . 51866 1 93 . 1 . 1 22 22 ASN H H 1 8.151 . . . . . . . . 22 N HN . 51866 1 94 . 1 . 1 22 22 ASN C C 13 172.432 . . . . . . . . 22 N C . 51866 1 95 . 1 . 1 22 22 ASN CA C 13 53.346 . . . . . . . . 22 N CA . 51866 1 96 . 1 . 1 22 22 ASN CB C 13 39.767 . . . . . . . . 22 N CB . 51866 1 97 . 1 . 1 22 22 ASN N N 15 117.782 . . . . . . . . 22 N N . 51866 1 98 . 1 . 1 23 23 PHE H H 1 9.864 . . . . . . . . 23 F HN . 51866 1 99 . 1 . 1 23 23 PHE C C 13 174.160 . . . . . . . . 23 F C . 51866 1 100 . 1 . 1 23 23 PHE CA C 13 57.450 . . . . . . . . 23 F CA . 51866 1 101 . 1 . 1 23 23 PHE CB C 13 40.445 . . . . . . . . 23 F CB . 51866 1 102 . 1 . 1 23 23 PHE N N 15 123.804 . . . . . . . . 23 F N . 51866 1 103 . 1 . 1 24 24 GLY H H 1 7.116 . . . . . . . . 24 G HN . 51866 1 104 . 1 . 1 24 24 GLY C C 13 171.467 . . . . . . . . 24 G C . 51866 1 105 . 1 . 1 24 24 GLY CA C 13 44.074 . . . . . . . . 24 G CA . 51866 1 106 . 1 . 1 24 24 GLY N N 15 108.767 . . . . . . . . 24 G N . 51866 1 107 . 1 . 1 25 25 ALA H H 1 8.879 . . . . . . . . 25 A HN . 51866 1 108 . 1 . 1 25 25 ALA C C 13 175.883 . . . . . . . . 25 A C . 51866 1 109 . 1 . 1 25 25 ALA CA C 13 50.427 . . . . . . . . 25 A CA . 51866 1 110 . 1 . 1 25 25 ALA CB C 13 20.764 . . . . . . . . 25 A CB . 51866 1 111 . 1 . 1 25 25 ALA N N 15 128.471 . . . . . . . . 25 A N . 51866 1 112 . 1 . 1 26 26 ILE H H 1 8.920 . . . . . . . . 26 I HN . 51866 1 113 . 1 . 1 26 26 ILE C C 13 173.507 . . . . . . . . 26 I C . 51866 1 114 . 1 . 1 26 26 ILE CA C 13 59.426 . . . . . . . . 26 I CA . 51866 1 115 . 1 . 1 26 26 ILE CB C 13 41.130 . . . . . . . . 26 I CB . 51866 1 116 . 1 . 1 26 26 ILE N N 15 119.297 . . . . . . . . 26 I N . 51866 1 117 . 1 . 1 27 27 LEU H H 1 9.005 . . . . . . . . 27 L HN . 51866 1 118 . 1 . 1 27 27 LEU CA C 13 56.623 . . . . . . . . 27 L CA . 51866 1 119 . 1 . 1 27 27 LEU CB C 13 44.015 . . . . . . . . 27 L CB . 51866 1 120 . 1 . 1 27 27 LEU N N 15 124.685 . . . . . . . . 27 L N . 51866 1 121 . 1 . 1 28 28 SER C C 13 174.946 . . . . . . . . 28 S C . 51866 1 122 . 1 . 1 28 28 SER CA C 13 56.701 . . . . . . . . 28 S CA . 51866 1 123 . 1 . 1 29 29 SER H H 1 8.244 . . . . . . . . 29 S HN . 51866 1 124 . 1 . 1 29 29 SER C C 13 172.753 . . . . . . . . 29 S C . 51866 1 125 . 1 . 1 29 29 SER CA C 13 56.925 . . . . . . . . 29 S CA . 51866 1 126 . 1 . 1 29 29 SER CB C 13 61.873 . . . . . . . . 29 S CB . 51866 1 127 . 1 . 1 29 29 SER N N 15 120.578 . . . . . . . . 29 S N . 51866 1 128 . 1 . 1 30 30 THR H H 1 9.726 . . . . . . . . 30 T HN . 51866 1 129 . 1 . 1 30 30 THR C C 13 170.733 . . . . . . . . 30 T C . 51866 1 130 . 1 . 1 30 30 THR CA C 13 62.146 . . . . . . . . 30 T CA . 51866 1 131 . 1 . 1 30 30 THR CB C 13 71.261 . . . . . . . . 30 T CB . 51866 1 132 . 1 . 1 30 30 THR N N 15 125.499 . . . . . . . . 30 T N . 51866 1 133 . 1 . 1 31 31 ASN H H 1 9.378 . . . . . . . . 31 N HN . 51866 1 134 . 1 . 1 31 31 ASN C C 13 172.438 . . . . . . . . 31 N C . 51866 1 135 . 1 . 1 31 31 ASN CA C 13 52.607 . . . . . . . . 31 N CA . 51866 1 136 . 1 . 1 31 31 ASN CB C 13 41.016 . . . . . . . . 31 N CB . 51866 1 137 . 1 . 1 31 31 ASN N N 15 128.923 . . . . . . . . 31 N N . 51866 1 138 . 1 . 1 32 32 VAL H H 1 8.944 . . . . . . . . 32 V HN . 51866 1 139 . 1 . 1 32 32 VAL C C 13 174.767 . . . . . . . . 32 V C . 51866 1 140 . 1 . 1 32 32 VAL CA C 13 58.901 . . . . . . . . 32 V CA . 51866 1 141 . 1 . 1 32 32 VAL CB C 13 35.223 . . . . . . . . 32 V CB . 51866 1 142 . 1 . 1 32 32 VAL N N 15 123.415 . . . . . . . . 32 V N . 51866 1 143 . 1 . 1 33 33 GLY H H 1 9.283 . . . . . . . . 33 G HN . 51866 1 144 . 1 . 1 33 33 GLY C C 13 170.699 . . . . . . . . 33 G C . 51866 1 145 . 1 . 1 33 33 GLY CA C 13 47.788 . . . . . . . . 33 G CA . 51866 1 146 . 1 . 1 33 33 GLY N N 15 113.815 . . . . . . . . 33 G N . 51866 1 147 . 1 . 1 34 34 SER H H 1 8.313 . . . . . . . . 34 S HN . 51866 1 148 . 1 . 1 34 34 SER C C 13 174.039 . . . . . . . . 34 S C . 51866 1 149 . 1 . 1 34 34 SER CA C 13 55.978 . . . . . . . . 34 S CA . 51866 1 150 . 1 . 1 34 34 SER CB C 13 66.160 . . . . . . . . 34 S CB . 51866 1 151 . 1 . 1 34 34 SER N N 15 112.084 . . . . . . . . 34 S N . 51866 1 152 . 1 . 1 35 35 ASN H H 1 8.631 . . . . . . . . 35 N HN . 51866 1 153 . 1 . 1 35 35 ASN C C 13 173.954 . . . . . . . . 35 N C . 51866 1 154 . 1 . 1 35 35 ASN CA C 13 54.564 . . . . . . . . 35 N CA . 51866 1 155 . 1 . 1 35 35 ASN CB C 13 43.161 . . . . . . . . 35 N CB . 51866 1 156 . 1 . 1 35 35 ASN N N 15 125.564 . . . . . . . . 35 N N . 51866 1 157 . 1 . 1 36 36 THR H H 1 9.373 . . . . . . . . 36 T HN . 51866 1 158 . 1 . 1 36 36 THR CA C 13 60.597 . . . . . . . . 36 T CA . 51866 1 159 . 1 . 1 36 36 THR CB C 13 70.610 . . . . . . . . 36 T CB . 51866 1 160 . 1 . 1 36 36 THR N N 15 123.519 . . . . . . . . 36 T N . 51866 1 stop_ save_