################################### # 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 26925 _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 . _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 NCA' . . . 26925 1 2 '2D NCACX' . . . 26925 1 3 '3D NCACX' . . . 26925 1 4 '3D NCOCX' . . . 26925 1 5 '3D CONCA' . . . 26925 1 6 '2D DARR' . . . 26925 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 94 94 MET C C 13 173.591 0 . 1 . . . . 112 M CO . 26925 1 2 . 1 1 94 94 MET CA C 13 53.808 0.078 . 1 . . . . 112 M CA . 26925 1 3 . 1 1 94 94 MET CB C 13 36.201 0 . 1 . . . . 112 M CB . 26925 1 4 . 1 1 94 94 MET N N 15 127.981 0.149 . 1 . . . . 112 M N . 26925 1 5 . 1 1 95 95 ALA C C 13 175.476 0.06 . 1 . . . . 113 A CO . 26925 1 6 . 1 1 95 95 ALA CA C 13 51.743 0.052 . 1 . . . . 113 A CA . 26925 1 7 . 1 1 95 95 ALA CB C 13 19.479 0.099 . 1 . . . . 113 A CB . 26925 1 8 . 1 1 95 95 ALA N N 15 129.83 0.1 . 1 . . . . 113 A N . 26925 1 9 . 1 1 96 96 GLY C C 13 171.96 0.056 . 1 . . . . 114 G CO . 26925 1 10 . 1 1 96 96 GLY CA C 13 46.677 0.058 . 1 . . . . 114 G CA . 26925 1 11 . 1 1 96 96 GLY N N 15 109.197 0.071 . 1 . . . . 114 G N . 26925 1 12 . 1 1 97 97 ALA C C 13 175.018 0.107 . 1 . . . . 115 A CO . 26925 1 13 . 1 1 97 97 ALA CA C 13 49.312 0.058 . 1 . . . . 115 A CA . 26925 1 14 . 1 1 97 97 ALA CB C 13 20.445 0.068 . 1 . . . . 115 A CB . 26925 1 15 . 1 1 97 97 ALA N N 15 130.45 0.038 . 1 . . . . 115 A N . 26925 1 16 . 1 1 98 98 ALA C C 13 178.294 0.107 . 1 . . . . 116 A CO . 26925 1 17 . 1 1 98 98 ALA CA C 13 53.216 0.043 . 1 . . . . 116 A CA . 26925 1 18 . 1 1 98 98 ALA CB C 13 18.557 0.037 . 1 . . . . 116 A CB . 26925 1 19 . 1 1 98 98 ALA N N 15 120.67 0.053 . 1 . . . . 116 A N . 26925 1 20 . 1 1 99 99 ALA C C 13 174.271 0.043 . 1 . . . . 117 A CO . 26925 1 21 . 1 1 99 99 ALA CA C 13 52.481 0.059 . 1 . . . . 117 A CA . 26925 1 22 . 1 1 99 99 ALA CB C 13 17.967 0.03 . 1 . . . . 117 A CB . 26925 1 23 . 1 1 99 99 ALA N N 15 116.956 0.029 . 1 . . . . 117 A N . 26925 1 24 . 1 1 100 100 ALA C C 13 177.145 0.057 . 1 . . . . 118 A CO . 26925 1 25 . 1 1 100 100 ALA CA C 13 51.44 0.053 . 1 . . . . 118 A CA . 26925 1 26 . 1 1 100 100 ALA CB C 13 20.909 0.035 . 1 . . . . 118 A CB . 26925 1 27 . 1 1 100 100 ALA N N 15 121.621 0.043 . 1 . . . . 118 A N . 26925 1 28 . 1 1 101 101 GLY C C 13 173.339 0.103 . 1 . . . . 119 G CO . 26925 1 29 . 1 1 101 101 GLY CA C 13 48.274 0.032 . 1 . . . . 119 G CA . 26925 1 30 . 1 1 101 101 GLY N N 15 107.783 0.053 . 1 . . . . 119 G N . 26925 1 31 . 1 1 102 102 ALA C C 13 175.537 0.117 . 1 . . . . 120 A CO . 26925 1 32 . 1 1 102 102 ALA CA C 13 50.225 0.056 . 1 . . . . 120 A CA . 26925 1 33 . 1 1 102 102 ALA CB C 13 21.94 0.018 . 1 . . . . 120 A CB . 26925 1 34 . 1 1 102 102 ALA N N 15 118.427 0.062 . 1 . . . . 120 A N . 26925 1 35 . 1 1 103 103 VAL C C 13 174.572 0.066 . 1 . . . . 121 V CO . 26925 1 36 . 1 1 103 103 VAL CA C 13 61.398 0.098 . 1 . . . . 121 V CA . 26925 1 37 . 1 1 103 103 VAL CB C 13 32.143 0.074 . 1 . . . . 121 V CB . 26925 1 38 . 1 1 103 103 VAL CG1 C 13 22.686 0.049 . 2 . . . . 121 V CG1 . 26925 1 39 . 1 1 103 103 VAL CG2 C 13 21.375 0.016 . 2 . . . . 121 V CG2 . 26925 1 40 . 1 1 103 103 VAL N N 15 124.826 0.047 . 1 . . . . 121 V N . 26925 1 41 . 1 1 104 104 VAL C C 13 175.688 0.053 . 1 . . . . 122 V CO . 26925 1 42 . 1 1 104 104 VAL CA C 13 63.463 0.105 . 1 . . . . 122 V CA . 26925 1 43 . 1 1 104 104 VAL CB C 13 34.431 0.058 . 1 . . . . 122 V CB . 26925 1 44 . 1 1 104 104 VAL CG1 C 13 23.549 0.085 . 2 . . . . 122 V CG1 . 26925 1 45 . 1 1 104 104 VAL CG2 C 13 22.835 0.045 . 2 . . . . 122 V CG2 . 26925 1 46 . 1 1 104 104 VAL N N 15 131.462 0.074 . 1 . . . . 122 V N . 26925 1 47 . 1 1 105 105 GLY C C 13 171.703 0.079 . 1 . . . . 123 G CO . 26925 1 48 . 1 1 105 105 GLY CA C 13 44.592 0.049 . 1 . . . . 123 G CA . 26925 1 49 . 1 1 105 105 GLY N N 15 108.027 0.069 . 1 . . . . 123 G N . 26925 1 50 . 1 1 106 106 GLY C C 13 174.679 0.062 . 1 . . . . 124 G CO . 26925 1 51 . 1 1 106 106 GLY CA C 13 43.577 0.069 . 1 . . . . 124 G CA . 26925 1 52 . 1 1 106 106 GLY N N 15 103.347 0.04 . 1 . . . . 124 G N . 26925 1 53 . 1 1 107 107 LEU C C 13 177.282 0.201 . 1 . . . . 125 L CO . 26925 1 54 . 1 1 107 107 LEU CA C 13 55.032 0.055 . 1 . . . . 125 L CA . 26925 1 55 . 1 1 107 107 LEU CB C 13 43.307 0.101 . 1 . . . . 125 L CB . 26925 1 56 . 1 1 107 107 LEU CG C 13 31.572 0.049 . 1 . . . . 125 L CG . 26925 1 57 . 1 1 107 107 LEU CD1 C 13 25.122 0 . 2 . . . . 125 L CD1 . 26925 1 58 . 1 1 107 107 LEU CD2 C 13 24.178 0 . 2 . . . . 125 L CD2 . 26925 1 59 . 1 1 107 107 LEU N N 15 120.735 0.051 . 1 . . . . 125 L N . 26925 1 60 . 1 1 108 108 GLY C C 13 173.989 0.095 . 1 . . . . 126 G CO . 26925 1 61 . 1 1 108 108 GLY CA C 13 45.466 0.056 . 1 . . . . 126 G CA . 26925 1 62 . 1 1 108 108 GLY N N 15 108.029 0.282 . 1 . . . . 126 G N . 26925 1 63 . 1 1 109 109 GLY C C 13 171.4 0.165 . 1 . . . . 127 G CO . 26925 1 64 . 1 1 109 109 GLY CA C 13 43.474 0.052 . 1 . . . . 127 G CA . 26925 1 65 . 1 1 109 109 GLY N N 15 109.803 0.08 . 1 . . . . 127 G N . 26925 1 66 . 1 1 111 111 MET C C 13 172.56 0 . 1 . . . . 129 M CO . 26925 1 67 . 1 1 112 112 LEU C C 13 174.95 0.065 . 1 . . . . 130 L CO . 26925 1 68 . 1 1 112 112 LEU CA C 13 53.622 0.138 . 1 . . . . 130 L CA . 26925 1 69 . 1 1 112 112 LEU N N 15 132.376 0 . 1 . . . . 130 L N . 26925 1 70 . 1 1 113 113 GLY C C 13 170.69 0.098 . 1 . . . . 131 G CO . 26925 1 71 . 1 1 113 113 GLY CA C 13 44.632 0.073 . 1 . . . . 131 G CA . 26925 1 72 . 1 1 113 113 GLY N N 15 113.082 0.075 . 1 . . . . 131 G N . 26925 1 73 . 1 1 114 114 SER C C 13 172.257 0.079 . 1 . . . . 132 S CO . 26925 1 74 . 1 1 114 114 SER CA C 13 57.793 0.085 . 1 . . . . 132 S CA . 26925 1 75 . 1 1 114 114 SER CB C 13 66.55 0.062 . 1 . . . . 132 S CB . 26925 1 76 . 1 1 114 114 SER N N 15 111.171 0.075 . 1 . . . . 132 S N . 26925 1 77 . 1 1 115 115 ALA C C 13 175.081 0.064 . 1 . . . . 133 A CO . 26925 1 78 . 1 1 115 115 ALA CA C 13 50.141 0.06 . 1 . . . . 133 A CA . 26925 1 79 . 1 1 115 115 ALA CB C 13 22.317 0.037 . 1 . . . . 133 A CB . 26925 1 80 . 1 1 115 115 ALA N N 15 121.403 0.05 . 1 . . . . 133 A N . 26925 1 81 . 1 1 116 116 MET C C 13 174.477 0.17 . 1 . . . . 134 M CO . 26925 1 82 . 1 1 116 116 MET CA C 13 54.756 0.124 . 1 . . . . 134 M CA . 26925 1 83 . 1 1 116 116 MET CB C 13 32.773 0.114 . 1 . . . . 134 M CB . 26925 1 84 . 1 1 116 116 MET N N 15 124.449 0.109 . 1 . . . . 134 M N . 26925 1 85 . 1 1 117 117 SER C C 13 173.379 0.093 . 1 . . . . 135 S CO . 26925 1 86 . 1 1 117 117 SER CA C 13 56.369 0.042 . 1 . . . . 135 S CA . 26925 1 87 . 1 1 117 117 SER CB C 13 64.769 0.056 . 1 . . . . 135 S CB . 26925 1 88 . 1 1 117 117 SER N N 15 119.273 0.067 . 1 . . . . 135 S N . 26925 1 89 . 1 1 118 118 ARG C C 13 171.297 0.086 . 1 . . . . 136 R CO . 26925 1 90 . 1 1 118 118 ARG CA C 13 53.783 0.094 . 1 . . . . 136 R CA . 26925 1 91 . 1 1 118 118 ARG CB C 13 33.452 0 . 1 . . . . 136 R CB . 26925 1 92 . 1 1 118 118 ARG N N 15 127.8 0.128 . 1 . . . . 136 R N . 26925 1 93 . 1 1 119 119 PRO C C 13 176.112 0.062 . 1 . . . . 137 P CO . 26925 1 94 . 1 1 119 119 PRO CA C 13 62.642 0.047 . 1 . . . . 137 P CA . 26925 1 95 . 1 1 119 119 PRO CB C 13 32.678 0.068 . 1 . . . . 137 P CB . 26925 1 96 . 1 1 119 119 PRO CG C 13 27.374 0.027 . 1 . . . . 137 P CG . 26925 1 97 . 1 1 119 119 PRO CD C 13 49.466 0.027 . 1 . . . . 137 P CD . 26925 1 98 . 1 1 119 119 PRO N N 15 136.719 0.076 . 1 . . . . 137 P N . 26925 1 99 . 1 1 120 120 ILE C C 13 174.625 0.101 . 1 . . . . 138 I CO . 26925 1 100 . 1 1 120 120 ILE CA C 13 60.843 0.123 . 1 . . . . 138 I CA . 26925 1 101 . 1 1 120 120 ILE CB C 13 40.027 0.07 . 1 . . . . 138 I CB . 26925 1 102 . 1 1 120 120 ILE CG1 C 13 27.467 0.015 . 1 . . . . 138 I CG1 . 26925 1 103 . 1 1 120 120 ILE CG2 C 13 17.459 0.164 . 1 . . . . 138 I CG2 . 26925 1 104 . 1 1 120 120 ILE CD1 C 13 13.576 0 . 1 . . . . 138 I CD . 26925 1 105 . 1 1 120 120 ILE N N 15 121.538 0.071 . 1 . . . . 138 I N . 26925 1 106 . 1 1 121 121 ILE C C 13 174.153 0.001 . 1 . . . . 139 I CO . 26925 1 107 . 1 1 121 121 ILE CA C 13 58.768 0.075 . 1 . . . . 139 I CA . 26925 1 108 . 1 1 121 121 ILE CB C 13 39.721 0.095 . 1 . . . . 139 I CB . 26925 1 109 . 1 1 121 121 ILE CG1 C 13 28.92 0.03 . 1 . . . . 139 I CG1 . 26925 1 110 . 1 1 121 121 ILE CG2 C 13 19.106 0.099 . 1 . . . . 139 I CG2 . 26925 1 111 . 1 1 121 121 ILE CD1 C 13 14.348 0 . 1 . . . . 139 I CD . 26925 1 112 . 1 1 121 121 ILE N N 15 126.117 0.086 . 1 . . . . 139 I N . 26925 1 113 . 1 1 122 122 HIS C C 13 176.272 0.036 . 1 . . . . 140 H CO . 26925 1 114 . 1 1 122 122 HIS CA C 13 54.178 0.004 . 1 . . . . 140 H CA . 26925 1 115 . 1 1 122 122 HIS N N 15 126.297 0.122 . 1 . . . . 140 H N . 26925 1 116 . 1 1 123 123 PHE CA C 13 61.316 0.14 . 1 . . . . 141 F CA . 26925 1 117 . 1 1 123 123 PHE CB C 13 39.404 0.087 . 1 . . . . 141 F CB . 26925 1 118 . 1 1 123 123 PHE CG C 13 139.843 0 . 1 . . . . 141 F CG . 26925 1 119 . 1 1 123 123 PHE N N 15 122.727 0.156 . 1 . . . . 141 F N . 26925 1 120 . 1 1 123 123 PHE C C 13 175.5 0 . 1 . . . . 141 F CO . 26925 1 stop_ save_