################################### # 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 51865 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'recombinant fibrillar hIAPP' _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 2 (H)CANH . . . 51865 1 3 (H)(CO)CA(CO)NH . . . 51865 1 4 (H)(CA)CB(CA)NH . . . 51865 1 5 (H)CONH . . . 51865 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 . . 51865 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 1 1 LYS C C 13 179.300 . . . . . . . . 1 K C . 51865 1 2 . 1 . 1 1 1 LYS CA C 13 55.222 . . . . . . . . 1 K CA . 51865 1 3 . 1 . 1 2 2 CYS H H 1 8.666 . . . . . . . . 2 C HN . 51865 1 4 . 1 . 1 2 2 CYS C C 13 173.682 . . . . . . . . 2 C C . 51865 1 5 . 1 . 1 2 2 CYS CA C 13 59.051 . . . . . . . . 2 C CA . 51865 1 6 . 1 . 1 2 2 CYS N N 15 115.243 . . . . . . . . 2 C N . 51865 1 7 . 1 . 1 3 3 ASN H H 1 8.504 . . . . . . . . 3 N HN . 51865 1 8 . 1 . 1 3 3 ASN C C 13 177.150 . . . . . . . . 3 N C . 51865 1 9 . 1 . 1 3 3 ASN CA C 13 52.437 . . . . . . . . 3 N CA . 51865 1 10 . 1 . 1 3 3 ASN CB C 13 37.874 . . . . . . . . 3 N CB . 51865 1 11 . 1 . 1 3 3 ASN N N 15 114.409 . . . . . . . . 3 N N . 51865 1 12 . 1 . 1 4 4 THR H H 1 9.438 . . . . . . . . 4 T HN . 51865 1 13 . 1 . 1 4 4 THR C C 13 174.690 . . . . . . . . 4 T C . 51865 1 14 . 1 . 1 4 4 THR CA C 13 61.500 . . . . . . . . 4 T CA . 51865 1 15 . 1 . 1 4 4 THR CB C 13 66.594 . . . . . . . . 4 T CB . 51865 1 16 . 1 . 1 4 4 THR N N 15 118.808 . . . . . . . . 4 T N . 51865 1 17 . 1 . 1 5 5 ALA H H 1 6.529 . . . . . . . . 5 A HN . 51865 1 18 . 1 . 1 5 5 ALA C C 13 176.286 . . . . . . . . 5 A C . 51865 1 19 . 1 . 1 5 5 ALA CA C 13 50.620 . . . . . . . . 5 A CA . 51865 1 20 . 1 . 1 5 5 ALA CB C 13 26.422 . . . . . . . . 5 A CB . 51865 1 21 . 1 . 1 5 5 ALA N N 15 119.193 . . . . . . . . 5 A N . 51865 1 22 . 1 . 1 6 6 THR H H 1 8.838 . . . . . . . . 6 T HN . 51865 1 23 . 1 . 1 6 6 THR C C 13 173.583 . . . . . . . . 6 T C . 51865 1 24 . 1 . 1 6 6 THR CA C 13 62.110 . . . . . . . . 6 T CA . 51865 1 25 . 1 . 1 6 6 THR CB C 13 70.110 . . . . . . . . 6 T CB . 51865 1 26 . 1 . 1 6 6 THR N N 15 117.274 . . . . . . . . 6 T N . 51865 1 27 . 1 . 1 7 7 CYS H H 1 9.624 . . . . . . . . 7 C HN . 51865 1 28 . 1 . 1 7 7 CYS C C 13 174.198 . . . . . . . . 7 C C . 51865 1 29 . 1 . 1 7 7 CYS CA C 13 53.360 . . . . . . . . 7 C CA . 51865 1 30 . 1 . 1 7 7 CYS CB C 13 48.672 . . . . . . . . 7 C CB . 51865 1 31 . 1 . 1 7 7 CYS N N 15 121.987 . . . . . . . . 7 C N . 51865 1 32 . 1 . 1 8 8 ALA H H 1 7.838 . . . . . . . . 8 A HN . 51865 1 33 . 1 . 1 8 8 ALA CA C 13 51.196 . . . . . . . . 8 A CA . 51865 1 34 . 1 . 1 8 8 ALA CB C 13 22.991 . . . . . . . . 8 A CB . 51865 1 35 . 1 . 1 8 8 ALA N N 15 123.620 . . . . . . . . 8 A N . 51865 1 36 . 1 . 1 9 9 THR C C 13 171.461 . . . . . . . . 9 T C . 51865 1 37 . 1 . 1 9 9 THR CA C 13 61.094 . . . . . . . . 9 T CA . 51865 1 38 . 1 . 1 10 10 GLN H H 1 9.042 . . . . . . . . 10 Q HN . 51865 1 39 . 1 . 1 10 10 GLN C C 13 173.371 . . . . . . . . 10 Q C . 51865 1 40 . 1 . 1 10 10 GLN CA C 13 53.882 . . . . . . . . 10 Q CA . 51865 1 41 . 1 . 1 10 10 GLN CB C 13 34.460 . . . . . . . . 10 Q CB . 51865 1 42 . 1 . 1 10 10 GLN N N 15 126.978 . . . . . . . . 10 Q N . 51865 1 43 . 1 . 1 11 11 ARG H H 1 9.101 . . . . . . . . 11 R HN . 51865 1 44 . 1 . 1 11 11 ARG C C 13 173.390 . . . . . . . . 11 R C . 51865 1 45 . 1 . 1 11 11 ARG CA C 13 54.094 . . . . . . . . 11 R CA . 51865 1 46 . 1 . 1 11 11 ARG CB C 13 32.958 . . . . . . . . 11 R CB . 51865 1 47 . 1 . 1 11 11 ARG N N 15 130.105 . . . . . . . . 11 R N . 51865 1 48 . 1 . 1 12 12 LEU H H 1 8.838 . . . . . . . . 12 L HN . 51865 1 49 . 1 . 1 12 12 LEU C C 13 175.380 . . . . . . . . 12 L C . 51865 1 50 . 1 . 1 12 12 LEU CA C 13 54.572 . . . . . . . . 12 L CA . 51865 1 51 . 1 . 1 12 12 LEU CB C 13 43.043 . . . . . . . . 12 L CB . 51865 1 52 . 1 . 1 12 12 LEU N N 15 123.486 . . . . . . . . 12 L N . 51865 1 53 . 1 . 1 13 13 ALA H H 1 9.236 . . . . . . . . 13 A HN . 51865 1 54 . 1 . 1 13 13 ALA C C 13 175.102 . . . . . . . . 13 A C . 51865 1 55 . 1 . 1 13 13 ALA CA C 13 52.192 . . . . . . . . 13 A CA . 51865 1 56 . 1 . 1 13 13 ALA CB C 13 16.339 . . . . . . . . 13 A CB . 51865 1 57 . 1 . 1 13 13 ALA N N 15 122.577 . . . . . . . . 13 A N . 51865 1 58 . 1 . 1 14 14 ASN H H 1 8.102 . . . . . . . . 14 N HN . 51865 1 59 . 1 . 1 14 14 ASN C C 13 173.309 . . . . . . . . 14 N C . 51865 1 60 . 1 . 1 14 14 ASN CA C 13 52.154 . . . . . . . . 14 N CA . 51865 1 61 . 1 . 1 14 14 ASN CB C 13 40.767 . . . . . . . . 14 N CB . 51865 1 62 . 1 . 1 14 14 ASN N N 15 115.358 . . . . . . . . 14 N N . 51865 1 63 . 1 . 1 15 15 PHE H H 1 9.026 . . . . . . . . 15 F HN . 51865 1 64 . 1 . 1 15 15 PHE C C 13 173.314 . . . . . . . . 15 F C . 51865 1 65 . 1 . 1 15 15 PHE CA C 13 57.066 . . . . . . . . 15 F CA . 51865 1 66 . 1 . 1 15 15 PHE CB C 13 41.381 . . . . . . . . 15 F CB . 51865 1 67 . 1 . 1 15 15 PHE N N 15 122.493 . . . . . . . . 15 F N . 51865 1 68 . 1 . 1 16 16 LEU H H 1 9.174 . . . . . . . . 16 L HN . 51865 1 69 . 1 . 1 16 16 LEU C C 13 174.659 . . . . . . . . 16 L C . 51865 1 70 . 1 . 1 16 16 LEU CA C 13 53.413 . . . . . . . . 16 L CA . 51865 1 71 . 1 . 1 16 16 LEU CB C 13 44.963 . . . . . . . . 16 L CB . 51865 1 72 . 1 . 1 16 16 LEU N N 15 130.174 . . . . . . . . 16 L N . 51865 1 73 . 1 . 1 17 17 VAL H H 1 8.340 . . . . . . . . 17 V HN . 51865 1 74 . 1 . 1 17 17 VAL C C 13 171.385 . . . . . . . . 17 V C . 51865 1 75 . 1 . 1 17 17 VAL CA C 13 61.461 . . . . . . . . 17 V CA . 51865 1 76 . 1 . 1 17 17 VAL CB C 13 33.477 . . . . . . . . 17 V CB . 51865 1 77 . 1 . 1 17 17 VAL N N 15 123.662 . . . . . . . . 17 V N . 51865 1 78 . 1 . 1 18 18 HIS H H 1 8.984 . . . . . . . . 18 H HN . 51865 1 79 . 1 . 1 18 18 HIS C C 13 175.790 . . . . . . . . 18 H C . 51865 1 80 . 1 . 1 18 18 HIS CA C 13 55.354 . . . . . . . . 18 H CA . 51865 1 81 . 1 . 1 18 18 HIS CB C 13 39.595 . . . . . . . . 18 H CB . 51865 1 82 . 1 . 1 18 18 HIS N N 15 127.027 . . . . . . . . 18 H N . 51865 1 83 . 1 . 1 19 19 SER H H 1 7.823 . . . . . . . . 19 S HN . 51865 1 84 . 1 . 1 19 19 SER C C 13 173.130 . . . . . . . . 19 S C . 51865 1 85 . 1 . 1 19 19 SER CA C 13 58.988 . . . . . . . . 19 S CA . 51865 1 86 . 1 . 1 19 19 SER CB C 13 66.678 . . . . . . . . 19 S CB . 51865 1 87 . 1 . 1 19 19 SER N N 15 113.781 . . . . . . . . 19 S N . 51865 1 88 . 1 . 1 20 20 SER H H 1 8.079 . . . . . . . . 20 S HN . 51865 1 89 . 1 . 1 20 20 SER C C 13 172.078 . . . . . . . . 20 S C . 51865 1 90 . 1 . 1 20 20 SER CA C 13 57.948 . . . . . . . . 20 S CA . 51865 1 91 . 1 . 1 20 20 SER CB C 13 67.386 . . . . . . . . 20 S CB . 51865 1 92 . 1 . 1 20 20 SER N N 15 111.746 . . . . . . . . 20 S N . 51865 1 93 . 1 . 1 21 21 ASN H H 1 8.551 . . . . . . . . 21 N HN . 51865 1 94 . 1 . 1 21 21 ASN C C 13 173.134 . . . . . . . . 21 N C . 51865 1 95 . 1 . 1 21 21 ASN CA C 13 52.276 . . . . . . . . 21 N CA . 51865 1 96 . 1 . 1 21 21 ASN CB C 13 36.626 . . . . . . . . 21 N CB . 51865 1 97 . 1 . 1 21 21 ASN N N 15 117.406 . . . . . . . . 21 N N . 51865 1 98 . 1 . 1 22 22 ASN H H 1 8.840 . . . . . . . . 22 N HN . 51865 1 99 . 1 . 1 22 22 ASN C C 13 174.130 . . . . . . . . 22 N C . 51865 1 100 . 1 . 1 22 22 ASN CA C 13 52.286 . . . . . . . . 22 N CA . 51865 1 101 . 1 . 1 22 22 ASN CB C 13 42.273 . . . . . . . . 22 N CB . 51865 1 102 . 1 . 1 22 22 ASN N N 15 111.054 . . . . . . . . 22 N N . 51865 1 103 . 1 . 1 23 23 PHE H H 1 9.270 . . . . . . . . 23 F HN . 51865 1 104 . 1 . 1 23 23 PHE C C 13 174.478 . . . . . . . . 23 F C . 51865 1 105 . 1 . 1 23 23 PHE CA C 13 55.738 . . . . . . . . 23 F CA . 51865 1 106 . 1 . 1 23 23 PHE CB C 13 41.345 . . . . . . . . 23 F CB . 51865 1 107 . 1 . 1 23 23 PHE N N 15 121.091 . . . . . . . . 23 F N . 51865 1 108 . 1 . 1 24 24 GLY H H 1 9.080 . . . . . . . . 24 G HN . 51865 1 109 . 1 . 1 24 24 GLY C C 13 171.266 . . . . . . . . 24 G C . 51865 1 110 . 1 . 1 24 24 GLY CA C 13 43.551 . . . . . . . . 24 G CA . 51865 1 111 . 1 . 1 24 24 GLY N N 15 118.065 . . . . . . . . 24 G N . 51865 1 112 . 1 . 1 25 25 ALA H H 1 7.923 . . . . . . . . 25 A HN . 51865 1 113 . 1 . 1 25 25 ALA C C 13 173.877 . . . . . . . . 25 A C . 51865 1 114 . 1 . 1 25 25 ALA CA C 13 50.002 . . . . . . . . 25 A CA . 51865 1 115 . 1 . 1 25 25 ALA CB C 13 23.029 . . . . . . . . 25 A CB . 51865 1 116 . 1 . 1 25 25 ALA N N 15 123.698 . . . . . . . . 25 A N . 51865 1 117 . 1 . 1 26 26 ILE H H 1 8.653 . . . . . . . . 26 I HN . 51865 1 118 . 1 . 1 26 26 ILE C C 13 174.109 . . . . . . . . 26 I C . 51865 1 119 . 1 . 1 26 26 ILE CA C 13 58.343 . . . . . . . . 26 I CA . 51865 1 120 . 1 . 1 26 26 ILE CB C 13 36.611 . . . . . . . . 26 I CB . 51865 1 121 . 1 . 1 26 26 ILE N N 15 122.824 . . . . . . . . 26 I N . 51865 1 122 . 1 . 1 27 27 LEU H H 1 9.590 . . . . . . . . 27 L HN . 51865 1 123 . 1 . 1 27 27 LEU C C 13 177.420 . . . . . . . . 27 L C . 51865 1 124 . 1 . 1 27 27 LEU CA C 13 54.313 . . . . . . . . 27 L CA . 51865 1 125 . 1 . 1 27 27 LEU CB C 13 44.737 . . . . . . . . 27 L CB . 51865 1 126 . 1 . 1 27 27 LEU N N 15 124.680 . . . . . . . . 27 L N . 51865 1 127 . 1 . 1 28 28 SER H H 1 8.658 . . . . . . . . 28 S HN . 51865 1 128 . 1 . 1 28 28 SER C C 13 173.827 . . . . . . . . 28 S C . 51865 1 129 . 1 . 1 28 28 SER CA C 13 57.161 . . . . . . . . 28 S CA . 51865 1 130 . 1 . 1 28 28 SER CB C 13 61.097 . . . . . . . . 28 S CB . 51865 1 131 . 1 . 1 28 28 SER N N 15 120.130 . . . . . . . . 28 S N . 51865 1 132 . 1 . 1 29 29 SER H H 1 8.364 . . . . . . . . 29 S HN . 51865 1 133 . 1 . 1 29 29 SER C C 13 172.414 . . . . . . . . 29 S C . 51865 1 134 . 1 . 1 29 29 SER CA C 13 58.467 . . . . . . . . 29 S CA . 51865 1 135 . 1 . 1 29 29 SER CB C 13 67.710 . . . . . . . . 29 S CB . 51865 1 136 . 1 . 1 29 29 SER N N 15 112.099 . . . . . . . . 29 S N . 51865 1 137 . 1 . 1 30 30 THR H H 1 8.479 . . . . . . . . 30 T HN . 51865 1 138 . 1 . 1 30 30 THR C C 13 172.069 . . . . . . . . 30 T C . 51865 1 139 . 1 . 1 30 30 THR CA C 13 62.784 . . . . . . . . 30 T CA . 51865 1 140 . 1 . 1 30 30 THR CB C 13 68.874 . . . . . . . . 30 T CB . 51865 1 141 . 1 . 1 30 30 THR N N 15 119.940 . . . . . . . . 30 T N . 51865 1 142 . 1 . 1 31 31 ASN H H 1 9.597 . . . . . . . . 31 N HN . 51865 1 143 . 1 . 1 31 31 ASN C C 13 174.180 . . . . . . . . 31 N C . 51865 1 144 . 1 . 1 31 31 ASN CA C 13 52.336 . . . . . . . . 31 N CA . 51865 1 145 . 1 . 1 31 31 ASN CB C 13 40.901 . . . . . . . . 31 N CB . 51865 1 146 . 1 . 1 31 31 ASN N N 15 130.434 . . . . . . . . 31 N N . 51865 1 147 . 1 . 1 32 32 VAL H H 1 8.475 . . . . . . . . 32 V HN . 51865 1 148 . 1 . 1 32 32 VAL C C 13 176.181 . . . . . . . . 32 V C . 51865 1 149 . 1 . 1 32 32 VAL CA C 13 60.082 . . . . . . . . 32 V CA . 51865 1 150 . 1 . 1 32 32 VAL CB C 13 34.404 . . . . . . . . 32 V CB . 51865 1 151 . 1 . 1 32 32 VAL N N 15 126.728 . . . . . . . . 32 V N . 51865 1 152 . 1 . 1 33 33 GLY H H 1 8.980 . . . . . . . . 33 G HN . 51865 1 153 . 1 . 1 33 33 GLY C C 13 174.823 . . . . . . . . 33 G C . 51865 1 154 . 1 . 1 33 33 GLY CA C 13 46.801 . . . . . . . . 33 G CA . 51865 1 155 . 1 . 1 33 33 GLY N N 15 117.886 . . . . . . . . 33 G N . 51865 1 156 . 1 . 1 34 34 SER H H 1 7.905 . . . . . . . . 34 S HN . 51865 1 157 . 1 . 1 34 34 SER C C 13 173.273 . . . . . . . . 34 S C . 51865 1 158 . 1 . 1 34 34 SER CA C 13 58.123 . . . . . . . . 34 S CA . 51865 1 159 . 1 . 1 34 34 SER CB C 13 66.736 . . . . . . . . 34 S CB . 51865 1 160 . 1 . 1 34 34 SER N N 15 114.759 . . . . . . . . 34 S N . 51865 1 161 . 1 . 1 35 35 ASN H H 1 8.185 . . . . . . . . 35 N HN . 51865 1 162 . 1 . 1 35 35 ASN C C 13 174.423 . . . . . . . . 35 N C . 51865 1 163 . 1 . 1 35 35 ASN CA C 13 51.625 . . . . . . . . 35 N CA . 51865 1 164 . 1 . 1 35 35 ASN CB C 13 40.229 . . . . . . . . 35 N CB . 51865 1 165 . 1 . 1 35 35 ASN N N 15 123.004 . . . . . . . . 35 N N . 51865 1 166 . 1 . 1 36 36 THR H H 1 8.777 . . . . . . . . 36 T HN . 51865 1 167 . 1 . 1 36 36 THR CA C 13 60.995 . . . . . . . . 36 T CA . 51865 1 168 . 1 . 1 36 36 THR CB C 13 70.315 . . . . . . . . 36 T CB . 51865 1 169 . 1 . 1 36 36 THR N N 15 121.226 . . . . . . . . 36 T N . 51865 1 stop_ save_