################################### # 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 50113 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 50113 1 2 '3D HNCA' . . . 50113 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 26 26 THR H H 1 8.147 . . . . . . . . 65 T HN . 50113 1 2 . 1 . 1 26 26 THR C C 13 174.570 . . . . . . . . 65 T C . 50113 1 3 . 1 . 1 26 26 THR N N 15 115.514 . . . . . . . . 65 T N . 50113 1 4 . 1 . 1 27 27 GLU H H 1 8.292 . . . . . . . . 66 E HN . 50113 1 5 . 1 . 1 27 27 GLU C C 13 176.800 . . . . . . . . 66 E C . 50113 1 6 . 1 . 1 27 27 GLU N N 15 123.031 . . . . . . . . 66 E N . 50113 1 7 . 1 . 1 28 28 GLY H H 1 8.335 . . . . . . . . 67 G HN . 50113 1 8 . 1 . 1 28 28 GLY C C 13 173.763 . . . . . . . . 67 G C . 50113 1 9 . 1 . 1 28 28 GLY CA C 13 45.312 . . . . . . . . 67 G CA . 50113 1 10 . 1 . 1 28 28 GLY N N 15 110.034 . . . . . . . . 67 G N . 50113 1 11 . 1 . 1 29 29 VAL H H 1 7.872 . . . . . . . . 68 V HN . 50113 1 12 . 1 . 1 29 29 VAL CA C 13 59.883 . . . . . . . . 68 V CA . 50113 1 13 . 1 . 1 29 29 VAL N N 15 120.654 . . . . . . . . 68 V N . 50113 1 14 . 1 . 1 30 30 PRO C C 13 177.264 . . . . . . . . 69 P C . 50113 1 15 . 1 . 1 30 30 PRO CA C 13 63.419 . . . . . . . . 69 P CA . 50113 1 16 . 1 . 1 30 30 PRO CB C 13 32.212 . . . . . . . . 69 P CB . 50113 1 17 . 1 . 1 31 31 GLU H H 1 8.618 . . . . . . . . 70 E HN . 50113 1 18 . 1 . 1 31 31 GLU C C 13 177.017 . . . . . . . . 70 E C . 50113 1 19 . 1 . 1 31 31 GLU CA C 13 57.872 . . . . . . . . 70 E CA . 50113 1 20 . 1 . 1 31 31 GLU N N 15 121.482 . . . . . . . . 70 E N . 50113 1 21 . 1 . 1 32 32 SER H H 1 8.173 . . . . . . . . 71 S HN . 50113 1 22 . 1 . 1 32 32 SER C C 13 175.978 . . . . . . . . 71 S C . 50113 1 23 . 1 . 1 32 32 SER N N 15 114.995 . . . . . . . . 71 S N . 50113 1 24 . 1 . 1 33 33 MET H H 1 8.152 . . . . . . . . 72 M HN . 50113 1 25 . 1 . 1 33 33 MET C C 13 176.058 . . . . . . . . 72 M C . 50113 1 26 . 1 . 1 33 33 MET CA C 13 55.616 . . . . . . . . 72 M CA . 50113 1 27 . 1 . 1 33 33 MET CB C 13 32.957 . . . . . . . . 72 M CB . 50113 1 28 . 1 . 1 33 33 MET N N 15 121.696 . . . . . . . . 72 M N . 50113 1 29 . 1 . 1 34 34 ARG H H 1 8.020 . . . . . . . . 73 R HN . 50113 1 30 . 1 . 1 34 34 ARG C C 13 176.413 . . . . . . . . 73 R C . 50113 1 31 . 1 . 1 34 34 ARG CA C 13 56.622 . . . . . . . . 73 R CA . 50113 1 32 . 1 . 1 34 34 ARG CB C 13 29.735 . . . . . . . . 73 R CB . 50113 1 33 . 1 . 1 34 34 ARG N N 15 121.677 . . . . . . . . 73 R N . 50113 1 34 . 1 . 1 35 35 GLU H H 1 8.434 . . . . . . . . 74 E HN . 50113 1 35 . 1 . 1 35 35 GLU C C 13 176.652 . . . . . . . . 74 E C . 50113 1 36 . 1 . 1 35 35 GLU CA C 13 57.076 . . . . . . . . 74 E CA . 50113 1 37 . 1 . 1 35 35 GLU CB C 13 30.310 . . . . . . . . 74 E CB . 50113 1 38 . 1 . 1 35 35 GLU N N 15 122.063 . . . . . . . . 74 E N . 50113 1 39 . 1 . 1 36 36 GLU H H 1 8.409 . . . . . . . . 75 E HN . 50113 1 40 . 1 . 1 36 36 GLU C C 13 176.333 . . . . . . . . 75 E C . 50113 1 41 . 1 . 1 36 36 GLU CA C 13 57.016 . . . . . . . . 75 E CA . 50113 1 42 . 1 . 1 36 36 GLU CB C 13 30.271 . . . . . . . . 75 E CB . 50113 1 43 . 1 . 1 36 36 GLU N N 15 121.203 . . . . . . . . 75 E N . 50113 1 44 . 1 . 1 37 37 TYR H H 1 8.046 . . . . . . . . 76 Y HN . 50113 1 45 . 1 . 1 37 37 TYR C C 13 175.763 . . . . . . . . 76 Y C . 50113 1 46 . 1 . 1 37 37 TYR CA C 13 58.021 . . . . . . . . 76 Y CA . 50113 1 47 . 1 . 1 37 37 TYR CB C 13 38.753 . . . . . . . . 76 Y CB . 50113 1 48 . 1 . 1 37 37 TYR N N 15 120.745 . . . . . . . . 76 Y N . 50113 1 49 . 1 . 1 38 38 GLN H H 1 8.115 . . . . . . . . 77 Q HN . 50113 1 50 . 1 . 1 38 38 GLN C C 13 175.714 . . . . . . . . 77 Q C . 50113 1 51 . 1 . 1 38 38 GLN CA C 13 55.911 . . . . . . . . 77 Q CA . 50113 1 52 . 1 . 1 38 38 GLN CB C 13 30.146 . . . . . . . . 77 Q CB . 50113 1 53 . 1 . 1 38 38 GLN N N 15 122.040 . . . . . . . . 77 Q N . 50113 1 54 . 1 . 1 39 39 GLN H H 1 8.241 . . . . . . . . 78 Q HN . 50113 1 55 . 1 . 1 39 39 GLN C C 13 176.140 . . . . . . . . 78 Q C . 50113 1 56 . 1 . 1 39 39 GLN CA C 13 56.316 . . . . . . . . 78 Q CA . 50113 1 57 . 1 . 1 39 39 GLN CB C 13 29.735 . . . . . . . . 78 Q CB . 50113 1 58 . 1 . 1 39 39 GLN N N 15 121.443 . . . . . . . . 78 Q N . 50113 1 59 . 1 . 1 40 40 GLU H H 1 8.422 . . . . . . . . 79 E HN . 50113 1 60 . 1 . 1 40 40 GLU C C 13 176.574 . . . . . . . . 79 E C . 50113 1 61 . 1 . 1 40 40 GLU CA C 13 57.043 . . . . . . . . 79 E CA . 50113 1 62 . 1 . 1 40 40 GLU CB C 13 30.381 . . . . . . . . 79 E CB . 50113 1 63 . 1 . 1 40 40 GLU N N 15 122.083 . . . . . . . . 79 E N . 50113 1 64 . 1 . 1 41 41 GLN H H 1 8.332 . . . . . . . . 80 Q HN . 50113 1 65 . 1 . 1 41 41 GLN C C 13 176.000 . . . . . . . . 80 Q C . 50113 1 66 . 1 . 1 41 41 GLN CA C 13 55.979 . . . . . . . . 80 Q CA . 50113 1 67 . 1 . 1 41 41 GLN CB C 13 30.251 . . . . . . . . 80 Q CB . 50113 1 68 . 1 . 1 41 41 GLN N N 15 121.188 . . . . . . . . 80 Q N . 50113 1 69 . 1 . 1 42 42 GLN H H 1 8.362 . . . . . . . . 81 Q HN . 50113 1 70 . 1 . 1 42 42 GLN C C 13 175.982 . . . . . . . . 81 Q C . 50113 1 71 . 1 . 1 42 42 GLN N N 15 121.704 . . . . . . . . 81 Q N . 50113 1 72 . 1 . 1 43 43 SER H H 1 8.298 . . . . . . . . 82 S HN . 50113 1 73 . 1 . 1 43 43 SER C C 13 174.096 . . . . . . . . 82 S C . 50113 1 74 . 1 . 1 43 43 SER N N 15 117.214 . . . . . . . . 82 S N . 50113 1 75 . 1 . 1 44 44 ALA H H 1 8.277 . . . . . . . . 83 A HN . 50113 1 76 . 1 . 1 44 44 ALA C C 13 177.472 . . . . . . . . 83 A C . 50113 1 77 . 1 . 1 44 44 ALA CA C 13 52.526 . . . . . . . . 83 A CA . 50113 1 78 . 1 . 1 44 44 ALA CB C 13 19.442 . . . . . . . . 83 A CB . 50113 1 79 . 1 . 1 44 44 ALA N N 15 126.294 . . . . . . . . 83 A N . 50113 1 80 . 1 . 1 45 45 VAL H H 1 7.951 . . . . . . . . 84 V HN . 50113 1 81 . 1 . 1 45 45 VAL C C 13 175.710 . . . . . . . . 84 V C . 50113 1 82 . 1 . 1 45 45 VAL CA C 13 62.087 . . . . . . . . 84 V CA . 50113 1 83 . 1 . 1 45 45 VAL CB C 13 33.055 . . . . . . . . 84 V CB . 50113 1 84 . 1 . 1 45 45 VAL N N 15 118.293 . . . . . . . . 84 V N . 50113 1 85 . 1 . 1 46 46 ASP H H 1 8.295 . . . . . . . . 85 D HN . 50113 1 86 . 1 . 1 46 46 ASP C C 13 176.074 . . . . . . . . 85 D C . 50113 1 87 . 1 . 1 46 46 ASP CA C 13 54.339 . . . . . . . . 85 D CA . 50113 1 88 . 1 . 1 46 46 ASP CB C 13 41.404 . . . . . . . . 85 D CB . 50113 1 89 . 1 . 1 46 46 ASP N N 15 123.895 . . . . . . . . 85 D N . 50113 1 90 . 1 . 1 47 47 VAL H H 1 7.966 . . . . . . . . 86 V HN . 50113 1 91 . 1 . 1 47 47 VAL C C 13 175.741 . . . . . . . . 86 V C . 50113 1 92 . 1 . 1 47 47 VAL CA C 13 62.146 . . . . . . . . 86 V CA . 50113 1 93 . 1 . 1 47 47 VAL CB C 13 33.027 . . . . . . . . 86 V CB . 50113 1 94 . 1 . 1 47 47 VAL N N 15 119.501 . . . . . . . . 86 V N . 50113 1 95 . 1 . 1 48 48 ASP H H 1 8.315 . . . . . . . . 87 D HN . 50113 1 96 . 1 . 1 48 48 ASP C C 13 175.984 . . . . . . . . 87 D C . 50113 1 97 . 1 . 1 48 48 ASP CA C 13 54.320 . . . . . . . . 87 D CA . 50113 1 98 . 1 . 1 48 48 ASP CB C 13 41.527 . . . . . . . . 87 D CB . 50113 1 99 . 1 . 1 48 48 ASP N N 15 123.787 . . . . . . . . 87 D N . 50113 1 100 . 1 . 1 49 49 ASP H H 1 8.206 . . . . . . . . 88 D HN . 50113 1 101 . 1 . 1 49 49 ASP C C 13 177.053 . . . . . . . . 88 D C . 50113 1 102 . 1 . 1 49 49 ASP CA C 13 54.556 . . . . . . . . 88 D CA . 50113 1 103 . 1 . 1 49 49 ASP CB C 13 41.316 . . . . . . . . 88 D CB . 50113 1 104 . 1 . 1 49 49 ASP N N 15 121.706 . . . . . . . . 88 D N . 50113 1 105 . 1 . 1 50 50 GLY H H 1 8.371 . . . . . . . . 89 G HN . 50113 1 106 . 1 . 1 50 50 GLY CA C 13 45.773 . . . . . . . . 89 G CA . 50113 1 107 . 1 . 1 50 50 GLY N N 15 108.809 . . . . . . . . 89 G N . 50113 1 108 . 1 . 1 51 51 HIS H H 1 8.071 . . . . . . . . 90 H HN . 50113 1 109 . 1 . 1 51 51 HIS C C 13 174.682 . . . . . . . . 90 H C . 50113 1 110 . 1 . 1 51 51 HIS N N 15 118.502 . . . . . . . . 90 H N . 50113 1 111 . 1 . 1 52 52 PHE H H 1 8.149 . . . . . . . . 91 F HN . 50113 1 112 . 1 . 1 52 52 PHE C C 13 175.294 . . . . . . . . 91 F C . 50113 1 113 . 1 . 1 52 52 PHE CA C 13 57.777 . . . . . . . . 91 F CA . 50113 1 114 . 1 . 1 52 52 PHE CB C 13 39.613 . . . . . . . . 91 F CB . 50113 1 115 . 1 . 1 52 52 PHE N N 15 121.586 . . . . . . . . 91 F N . 50113 1 116 . 1 . 1 53 53 VAL H H 1 7.889 . . . . . . . . 92 V HN . 50113 1 117 . 1 . 1 53 53 VAL C C 13 175.104 . . . . . . . . 92 V C . 50113 1 118 . 1 . 1 53 53 VAL CA C 13 62.037 . . . . . . . . 92 V CA . 50113 1 119 . 1 . 1 53 53 VAL CB C 13 33.144 . . . . . . . . 92 V CB . 50113 1 120 . 1 . 1 53 53 VAL N N 15 121.980 . . . . . . . . 92 V N . 50113 1 121 . 1 . 1 54 54 ASN H H 1 8.367 . . . . . . . . 93 N HN . 50113 1 122 . 1 . 1 54 54 ASN C C 13 174.900 . . . . . . . . 93 N C . 50113 1 123 . 1 . 1 54 54 ASN CA C 13 53.150 . . . . . . . . 93 N CA . 50113 1 124 . 1 . 1 54 54 ASN CB C 13 39.085 . . . . . . . . 93 N CB . 50113 1 125 . 1 . 1 54 54 ASN N N 15 122.831 . . . . . . . . 93 N N . 50113 1 126 . 1 . 1 55 55 ILE H H 1 8.022 . . . . . . . . 94 I HN . 50113 1 127 . 1 . 1 55 55 ILE C C 13 175.858 . . . . . . . . 94 I C . 50113 1 128 . 1 . 1 55 55 ILE CA C 13 61.261 . . . . . . . . 94 I CA . 50113 1 129 . 1 . 1 55 55 ILE CB C 13 39.048 . . . . . . . . 94 I CB . 50113 1 130 . 1 . 1 55 55 ILE N N 15 121.610 . . . . . . . . 94 I N . 50113 1 131 . 1 . 1 56 56 GLU H H 1 8.350 . . . . . . . . 95 E HN . 50113 1 132 . 1 . 1 56 56 GLU C C 13 176.082 . . . . . . . . 95 E C . 50113 1 133 . 1 . 1 56 56 GLU CA C 13 56.427 . . . . . . . . 95 E CA . 50113 1 134 . 1 . 1 56 56 GLU CB C 13 30.331 . . . . . . . . 95 E CB . 50113 1 135 . 1 . 1 56 56 GLU N N 15 124.573 . . . . . . . . 95 E N . 50113 1 136 . 1 . 1 57 57 LEU H H 1 8.144 . . . . . . . . 96 L HN . 50113 1 137 . 1 . 1 57 57 LEU C C 13 176.327 . . . . . . . . 96 L C . 50113 1 138 . 1 . 1 57 57 LEU CA C 13 55.173 . . . . . . . . 96 L CA . 50113 1 139 . 1 . 1 57 57 LEU CB C 13 42.742 . . . . . . . . 96 L CB . 50113 1 140 . 1 . 1 57 57 LEU N N 15 123.833 . . . . . . . . 96 L N . 50113 1 141 . 1 . 1 58 58 GLU H H 1 7.820 . . . . . . . . 97 E HN . 50113 1 142 . 1 . 1 58 58 GLU CA C 13 58.044 . . . . . . . . 97 E CA . 50113 1 143 . 1 . 1 58 58 GLU N N 15 126.490 . . . . . . . . 97 E N . 50113 1 stop_ save_