################################### # 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 26926 _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' . . . 26926 1 2 '2D NCACX' . . . 26926 1 3 '3D NCACX' . . . 26926 1 4 '3D NCOCX' . . . 26926 1 5 '3D CONCA' . . . 26926 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 13 174.67 0 . 1 . . . . 112 M CO . 26926 1 2 . 1 1 95 95 ALA C C 13 175.474 0.181 . 1 . . . . 113 A CO . 26926 1 3 . 1 1 95 95 ALA CA C 13 50.587 0.103 . 1 . . . . 113 A CA . 26926 1 4 . 1 1 95 95 ALA CB C 13 22.645 0.034 . 1 . . . . 113 A CB . 26926 1 5 . 1 1 95 95 ALA N N 15 128.802 0.344 . 1 . . . . 113 A N . 26926 1 6 . 1 1 96 96 GLY C C 13 170.451 0.037 . 1 . . . . 114 G CO . 26926 1 7 . 1 1 96 96 GLY CA C 13 45.111 0.14 . 1 . . . . 114 G CA . 26926 1 8 . 1 1 96 96 GLY N N 15 106.554 0.34 . 1 . . . . 114 G N . 26926 1 9 . 1 1 97 97 ALA C C 13 175.733 0.027 . 1 . . . . 115 A CO . 26926 1 10 . 1 1 97 97 ALA CA C 13 50.259 0.155 . 1 . . . . 115 A CA . 26926 1 11 . 1 1 97 97 ALA CB C 13 24.954 0.122 . 1 . . . . 115 A CB . 26926 1 12 . 1 1 97 97 ALA N N 15 122.828 0.199 . 1 . . . . 115 A N . 26926 1 13 . 1 1 98 98 ALA C C 13 175.269 0.002 . 1 . . . . 116 A CO . 26926 1 14 . 1 1 98 98 ALA CA C 13 50.336 0.077 . 1 . . . . 116 A CA . 26926 1 15 . 1 1 98 98 ALA CB C 13 26.718 0.037 . 1 . . . . 116 A CB . 26926 1 16 . 1 1 98 98 ALA N N 15 120.684 0.182 . 1 . . . . 116 A N . 26926 1 17 . 1 1 99 99 ALA C C 13 176.169 0 . 1 . . . . 117 A CO . 26926 1 18 . 1 1 99 99 ALA CA C 13 50.004 0.028 . 1 . . . . 117 A CA . 26926 1 19 . 1 1 99 99 ALA CB C 13 20.447 0 . 1 . . . . 117 A CB . 26926 1 20 . 1 1 99 99 ALA N N 15 124.632 0.077 . 1 . . . . 117 A N . 26926 1 21 . 1 1 100 100 ALA C C 13 175.766 0.137 . 1 . . . . 118 A CO . 26926 1 22 . 1 1 100 100 ALA CA C 13 50.501 0.15 . 1 . . . . 118 A CA . 26926 1 23 . 1 1 100 100 ALA CB C 13 21.069 0 . 1 . . . . 118 A CB . 26926 1 24 . 1 1 100 100 ALA N N 15 125.022 0.153 . 1 . . . . 118 A N . 26926 1 25 . 1 1 101 101 GLY C C 13 172.846 0.135 . 1 . . . . 119 G CO . 26926 1 26 . 1 1 101 101 GLY CA C 13 45.599 0.113 . 1 . . . . 119 G CA . 26926 1 27 . 1 1 101 101 GLY N N 15 105.243 0.246 . 1 . . . . 119 G N . 26926 1 28 . 1 1 102 102 ALA C C 13 177.476 0.114 . 1 . . . . 120 A CO . 26926 1 29 . 1 1 102 102 ALA CA C 13 50.581 0.093 . 1 . . . . 120 A CA . 26926 1 30 . 1 1 102 102 ALA CB C 13 21.072 0.035 . 1 . . . . 120 A CB . 26926 1 31 . 1 1 102 102 ALA N N 15 127.615 0.194 . 1 . . . . 120 A N . 26926 1 32 . 1 1 103 103 VAL C C 13 174.937 0.054 . 1 . . . . 121 V CO . 26926 1 33 . 1 1 103 103 VAL CA C 13 61.031 0.112 . 1 . . . . 121 V CA . 26926 1 34 . 1 1 103 103 VAL CB C 13 34.295 0.137 . 1 . . . . 121 V CB . 26926 1 35 . 1 1 103 103 VAL CG1 C 13 23.117 0.14 . 2 . . . . 121 V CG1 . 26926 1 36 . 1 1 103 103 VAL CG2 C 13 21.868 0.031 . 2 . . . . 121 V CG2 . 26926 1 37 . 1 1 103 103 VAL N N 15 114.914 0.189 . 1 . . . . 121 V N . 26926 1 38 . 1 1 104 104 VAL C C 13 175.791 0.139 . 1 . . . . 122 V CO . 26926 1 39 . 1 1 104 104 VAL CA C 13 58.54 0.123 . 1 . . . . 122 V CA . 26926 1 40 . 1 1 104 104 VAL CB C 13 36.113 0 . 1 . . . . 122 V CB . 26926 1 41 . 1 1 104 104 VAL CG1 C 13 22.309 0.003 . 2 . . . . 122 V CG1 . 26926 1 42 . 1 1 104 104 VAL CG2 C 13 20.01 0 . 2 . . . . 122 V CG2 . 26926 1 43 . 1 1 104 104 VAL N N 15 125.369 0.208 . 1 . . . . 122 V N . 26926 1 44 . 1 1 105 105 GLY C C 13 173.208 0.164 . 1 . . . . 123 G CO . 26926 1 45 . 1 1 105 105 GLY CA C 13 47.146 0.102 . 1 . . . . 123 G CA . 26926 1 46 . 1 1 105 105 GLY N N 15 109.246 0.142 . 1 . . . . 123 G N . 26926 1 47 . 1 1 106 106 GLY C C 13 175.55 0.262 . 1 . . . . 124 G CO . 26926 1 48 . 1 1 106 106 GLY CA C 13 49.97 0.178 . 1 . . . . 124 G CA . 26926 1 49 . 1 1 106 106 GLY N N 15 111.426 0.156 . 1 . . . . 124 G N . 26926 1 50 . 1 1 107 107 LEU C C 13 176.804 0.154 . 1 . . . . 125 L CO . 26926 1 51 . 1 1 107 107 LEU CA C 13 53.88 0.232 . 1 . . . . 125 L CA . 26926 1 52 . 1 1 107 107 LEU CB C 13 38.787 0 . 1 . . . . 125 L CB . 26926 1 53 . 1 1 107 107 LEU CD1 C 13 27.577 0 . 2 . . . . 125 L CD1 . 26926 1 54 . 1 1 107 107 LEU CD2 C 13 25.714 0 . 2 . . . . 125 L CD2 . 26926 1 55 . 1 1 107 107 LEU N N 15 118.277 0.271 . 1 . . . . 125 L N . 26926 1 56 . 1 1 108 108 GLY C C 13 175.287 0 . 1 . . . . 126 G CO . 26926 1 57 . 1 1 108 108 GLY CA C 13 46.73 0.176 . 1 . . . . 126 G CA . 26926 1 58 . 1 1 108 108 GLY N N 15 110.538 0.41 . 1 . . . . 126 G N . 26926 1 59 . 1 1 109 109 GLY C C 13 171.901 0.206 . 1 . . . . 127 G CO . 26926 1 60 . 1 1 109 109 GLY CA C 13 46.364 0.167 . 1 . . . . 127 G CA . 26926 1 61 . 1 1 109 109 GLY N N 15 102.739 0.225 . 1 . . . . 127 G N . 26926 1 62 . 1 1 110 110 TYR C C 13 174.154 0.032 . 1 . . . . 128 Y CO . 26926 1 63 . 1 1 110 110 TYR CA C 13 56.823 0.07 . 1 . . . . 128 Y CA . 26926 1 64 . 1 1 110 110 TYR N N 15 118.633 0.18 . 1 . . . . 128 Y N . 26926 1 65 . 1 1 111 111 MET C C 13 173.361 0 . 1 . . . . 129 M CO . 26926 1 66 . 1 1 111 111 MET CA C 13 54.397 0.128 . 1 . . . . 129 M CA . 26926 1 67 . 1 1 111 111 MET N N 15 124.379 0.203 . 1 . . . . 129 M N . 26926 1 68 . 1 1 112 112 LEU C C 13 174.55 0.082 . 1 . . . . 130 L CO . 26926 1 69 . 1 1 112 112 LEU CA C 13 55.257 0.038 . 1 . . . . 130 L CA . 26926 1 70 . 1 1 112 112 LEU N N 15 127.24 0.256 . 1 . . . . 130 L N . 26926 1 71 . 1 1 113 113 GLY C C 13 172.108 0.04 . 1 . . . . 131 G CO . 26926 1 72 . 1 1 113 113 GLY CA C 13 44.118 0.074 . 1 . . . . 131 G CA . 26926 1 73 . 1 1 113 113 GLY N N 15 108.949 0.387 . 1 . . . . 131 G N . 26926 1 74 . 1 1 114 114 SER C C 13 172.447 0.123 . 1 . . . . 132 S CO . 26926 1 75 . 1 1 114 114 SER CA C 13 56.253 0.115 . 1 . . . . 132 S CA . 26926 1 76 . 1 1 114 114 SER CB C 13 66.456 0 . 1 . . . . 132 S CB . 26926 1 77 . 1 1 114 114 SER N N 15 114.296 0.202 . 1 . . . . 132 S N . 26926 1 78 . 1 1 115 115 ALA C C 13 175.624 0 . 1 . . . . 133 A CO . 26926 1 79 . 1 1 115 115 ALA CA C 13 50.564 0.051 . 1 . . . . 133 A CA . 26926 1 80 . 1 1 115 115 ALA CB C 13 22.993 0.126 . 1 . . . . 133 A CB . 26926 1 81 . 1 1 115 115 ALA N N 15 124.488 0.123 . 1 . . . . 133 A N . 26926 1 82 . 1 1 116 116 MET C C 13 175.059 0 . 1 . . . . 134 M C . 26926 1 83 . 1 1 116 116 MET CA C 13 54.524 0 . 1 . . . . 134 M CA . 26926 1 84 . 1 1 116 116 MET N N 15 123.427 0 . 1 . . . . 134 M N . 26926 1 85 . 1 1 117 117 SER C C 13 173.87 0.079 . 1 . . . . 135 S CO . 26926 1 86 . 1 1 117 117 SER CA C 13 56.104 0.12 . 1 . . . . 135 S CA . 26926 1 87 . 1 1 117 117 SER CB C 13 63.358 0.177 . 1 . . . . 135 S CB . 26926 1 88 . 1 1 117 117 SER N N 15 122.537 0.127 . 1 . . . . 135 S N . 26926 1 89 . 1 1 118 118 ARG C C 13 170.978 0 . 1 . . . . 136 R CO . 26926 1 90 . 1 1 118 118 ARG CA C 13 53.336 0.028 . 1 . . . . 136 R CA . 26926 1 91 . 1 1 118 118 ARG N N 15 127.369 0.133 . 1 . . . . 136 R N . 26926 1 92 . 1 1 119 119 PRO C C 13 175.401 0 . 1 . . . . 137 P CO . 26926 1 93 . 1 1 119 119 PRO CA C 13 62.937 0.079 . 1 . . . . 137 P CA . 26926 1 94 . 1 1 119 119 PRO CD C 13 49.37 0 . 1 . . . . 137 P CD . 26926 1 95 . 1 1 119 119 PRO N N 15 135.72 0.239 . 1 . . . . 137 P N . 26926 1 96 . 1 1 120 120 MET C C 13 173.687 0 . 1 . . . . 138 M CO . 26926 1 97 . 1 1 120 120 MET CA C 13 54.753 0 . 1 . . . . 138 M CA . 26926 1 98 . 1 1 120 120 MET N N 15 123.662 0 . 1 . . . . 138 M N . 26926 1 99 . 1 1 121 121 MET CA C 13 55.549 0.192 . 1 . . . . 139 M CA . 26926 1 100 . 1 1 121 121 MET N N 15 128.66 0.242 . 1 . . . . 139 M N . 26926 1 101 . 1 1 110 110 TYR CB C 13 42.2 0 . 1 . . . . 128 Y CB . 26926 1 102 . 1 1 118 118 ARG CB C 13 32.4 0 . 1 . . . . 136 R CB . 26926 1 103 . 1 1 119 119 PRO CB C 13 32.1 0 . 1 . . . . 137 P CB . 26926 1 104 . 1 1 121 121 MET C C 13 173.2 0 . 1 . . . . 139 M CO . 26926 1 stop_ save_