################################### # 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 26706 _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 13C-13C PDSD' . . . 26706 1 2 '3D NCOCX' . . . 26706 1 3 '3D NCaCB' . . . 26706 1 4 '3D NCaCX' . . . 26706 1 6 '2D DQSQ SPC5_3' . . . 26706 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 1 1 LYS C C 13 174.1515 . . . . . . . 1 K C . 26706 1 2 . 1 1 1 1 LYS CA C 13 54.6071 . . . . . . . 1 K CA . 26706 1 3 . 1 1 1 1 LYS CB C 13 32.8148 . . . . . . . 1 K CB . 26706 1 4 . 1 1 1 1 LYS N N 15 122.9715 . . . . . . . 1 K N . 26706 1 5 . 1 1 2 2 CYS C C 13 173.6279 . . . . . . . 2 C C . 26706 1 6 . 1 1 2 2 CYS CA C 13 59.1949 . . . . . . . 2 C CA . 26706 1 7 . 1 1 2 2 CYS CB C 13 43.4829 . . . . . . . 2 C CB . 26706 1 8 . 1 1 2 2 CYS N N 15 122.9145 . . . . . . . 2 C N . 26706 1 9 . 1 1 3 3 ASN C C 13 176.6414 . . . . . . . 3 N C . 26706 1 10 . 1 1 3 3 ASN CA C 13 51.2535 . . . . . . . 3 N CA . 26706 1 11 . 1 1 3 3 ASN CB C 13 39.1333 . . . . . . . 3 N CB . 26706 1 12 . 1 1 3 3 ASN N N 15 114.3015 . . . . . . . 3 N N . 26706 1 13 . 1 1 4 4 THR C C 13 175.8153 . . . . . . . 4 T C . 26706 1 14 . 1 1 4 4 THR CA C 13 62.0665 . . . . . . . 4 T CA . 26706 1 15 . 1 1 4 4 THR CB C 13 66.0762 . . . . . . . 4 T CB . 26706 1 16 . 1 1 4 4 THR N N 15 119.6837 . . . . . . . 4 T N . 26706 1 17 . 1 1 5 5 ALA C C 13 176.4711 . . . . . . . 5 A C . 26706 1 18 . 1 1 5 5 ALA CA C 13 50.9939 . . . . . . . 5 A CA . 26706 1 19 . 1 1 5 5 ALA CB C 13 26.7852 . . . . . . . 5 A CB . 26706 1 20 . 1 1 5 5 ALA N N 15 119.2725 . . . . . . . 5 A N . 26706 1 21 . 1 1 6 6 THR C C 13 174.0212 . . . . . . . 6 T C . 26706 1 22 . 1 1 6 6 THR CA C 13 61.7211 . . . . . . . 6 T CA . 26706 1 23 . 1 1 6 6 THR CB C 13 70.2491 . . . . . . . 6 T CB . 26706 1 24 . 1 1 6 6 THR N N 15 116.9076 . . . . . . . 6 T N . 26706 1 25 . 1 1 7 7 CYS C C 13 173.0523 . . . . . . . 7 C C . 26706 1 26 . 1 1 7 7 CYS CA C 13 53.1885 . . . . . . . 7 C CA . 26706 1 27 . 1 1 7 7 CYS CB C 13 48.6479 . . . . . . . 7 C CB . 26706 1 28 . 1 1 7 7 CYS N N 15 120.1359 . . . . . . . 7 C N . 26706 1 29 . 1 1 8 8 ALA C C 13 175.4973 . . . . . . . 8 A C . 26706 1 30 . 1 1 8 8 ALA CA C 13 50.6682 . . . . . . . 8 A CA . 26706 1 31 . 1 1 8 8 ALA CB C 13 22.6600 . . . . . . . 8 A CB . 26706 1 32 . 1 1 8 8 ALA N N 15 120.5870 . . . . . . . 8 A N . 26706 1 33 . 1 1 9 9 THR C C 13 172.6306 . . . . . . . 9 T C . 26706 1 34 . 1 1 9 9 THR CA C 13 62.0984 . . . . . . . 9 T CA . 26706 1 35 . 1 1 9 9 THR CB C 13 70.3230 . . . . . . . 9 T CB . 26706 1 36 . 1 1 9 9 THR N N 15 118.9805 . . . . . . . 9 T N . 26706 1 37 . 1 1 10 10 GLN C C 13 173.8905 . . . . . . . 10 Q C . 26706 1 38 . 1 1 10 10 GLN CA C 13 54.3613 . . . . . . . 10 Q CA . 26706 1 39 . 1 1 10 10 GLN CB C 13 32.2601 . . . . . . . 10 Q CB . 26706 1 40 . 1 1 10 10 GLN N N 15 126.3833 . . . . . . . 10 Q N . 26706 1 41 . 1 1 11 11 ARG C C 13 174.8049 . . . . . . . 11 R C . 26706 1 42 . 1 1 11 11 ARG CA C 13 54.1642 . . . . . . . 11 R CA . 26706 1 43 . 1 1 11 11 ARG CB C 13 29.8001 . . . . . . . 11 R CB . 26706 1 44 . 1 1 11 11 ARG N N 15 125.6574 . . . . . . . 11 R N . 26706 1 45 . 1 1 12 12 LEU C C 13 172.6737 . . . . . . . 12 L C . 26706 1 46 . 1 1 12 12 LEU CA C 13 54.4025 . . . . . . . 12 L CA . 26706 1 47 . 1 1 12 12 LEU CB C 13 44.3117 . . . . . . . 12 L CB . 26706 1 48 . 1 1 12 12 LEU N N 15 125.1208 . . . . . . . 12 L N . 26706 1 49 . 1 1 13 13 ALA C C 13 174.3871 . . . . . . . 13 A C . 26706 1 50 . 1 1 13 13 ALA CA C 13 51.3094 . . . . . . . 13 A CA . 26706 1 51 . 1 1 13 13 ALA CB C 13 21.1349 . . . . . . . 13 A CB . 26706 1 52 . 1 1 13 13 ALA N N 15 129.4373 . . . . . . . 13 A N . 26706 1 53 . 1 1 14 14 ASN C C 13 173.1809 . . . . . . . 14 N C . 26706 1 54 . 1 1 14 14 ASN CA C 13 52.5247 . . . . . . . 14 N CA . 26706 1 55 . 1 1 14 14 ASN CB C 13 42.7848 . . . . . . . 14 N CB . 26706 1 56 . 1 1 14 14 ASN N N 15 120.5578 . . . . . . . 14 N N . 26706 1 57 . 1 1 15 15 PHE C C 13 173.0723 . . . . . . . 15 F C . 26706 1 58 . 1 1 15 15 PHE CA C 13 56.5831 . . . . . . . 15 F CA . 26706 1 59 . 1 1 15 15 PHE CB C 13 42.6863 . . . . . . . 15 F CB . 26706 1 60 . 1 1 15 15 PHE N N 15 117.0007 . . . . . . . 15 F N . 26706 1 61 . 1 1 16 16 LEU C C 13 173.6250 . . . . . . . 16 L C . 26706 1 62 . 1 1 16 16 LEU CA C 13 56.9960 . . . . . . . 16 L CA . 26706 1 63 . 1 1 16 16 LEU CB C 13 42.0574 . . . . . . . 16 L CB . 26706 1 64 . 1 1 16 16 LEU N N 15 123.4458 . . . . . . . 16 L N . 26706 1 65 . 1 1 17 17 VAL C C 13 173.7281 . . . . . . . 17 V C . 26706 1 66 . 1 1 17 17 VAL CA C 13 60.7204 . . . . . . . 17 V CA . 26706 1 67 . 1 1 17 17 VAL CB C 13 35.8009 . . . . . . . 17 V CB . 26706 1 68 . 1 1 17 17 VAL N N 15 120.8243 . . . . . . . 17 V N . 26706 1 69 . 1 1 18 18 HIS C C 13 175.0351 . . . . . . . 18 H C . 26706 1 70 . 1 1 18 18 HIS CA C 13 54.2973 . . . . . . . 18 H CA . 26706 1 71 . 1 1 18 18 HIS CB C 13 28.2108 . . . . . . . 18 H CB . 26706 1 72 . 1 1 18 18 HIS N N 15 126.3277 . . . . . . . 18 H N . 26706 1 73 . 1 1 19 19 SER C C 13 174.0273 . . . . . . . 19 S C . 26706 1 74 . 1 1 19 19 SER CA C 13 55.9386 . . . . . . . 19 S CA . 26706 1 75 . 1 1 19 19 SER CB C 13 64.6094 . . . . . . . 19 S CB . 26706 1 76 . 1 1 19 19 SER N N 15 124.0111 . . . . . . . 19 S N . 26706 1 77 . 1 1 20 20 SER C C 13 174.6906 . . . . . . . 20 S C . 26706 1 78 . 1 1 20 20 SER CA C 13 55.8807 . . . . . . . 20 S CA . 26706 1 79 . 1 1 20 20 SER CB C 13 64.5351 . . . . . . . 20 S CB . 26706 1 80 . 1 1 20 20 SER N N 15 124.1678 . . . . . . . 20 S N . 26706 1 81 . 1 1 21 21 ASN C C 13 173.0120 . . . . . . . 21 N C . 26706 1 82 . 1 1 21 21 ASN CA C 13 54.1706 . . . . . . . 21 N CA . 26706 1 83 . 1 1 21 21 ASN CB C 13 36.4411 . . . . . . . 21 N CB . 26706 1 84 . 1 1 21 21 ASN N N 15 127.3458 . . . . . . . 21 N N . 26706 1 85 . 1 1 22 22 ASN C C 13 172.1744 . . . . . . . 22 N C . 26706 1 86 . 1 1 22 22 ASN CA C 13 52.5142 . . . . . . . 22 N CA . 26706 1 87 . 1 1 22 22 ASN CB C 13 42.2986 . . . . . . . 22 N CB . 26706 1 88 . 1 1 22 22 ASN N N 15 118.1055 . . . . . . . 22 N N . 26706 1 89 . 1 1 23 23 PHE C C 13 173.7361 . . . . . . . 23 F C . 26706 1 90 . 1 1 23 23 PHE CA C 13 57.0700 . . . . . . . 23 F CA . 26706 1 91 . 1 1 23 23 PHE CB C 13 40.2057 . . . . . . . 23 F CB . 26706 1 92 . 1 1 23 23 PHE N N 15 121.0738 . . . . . . . 23 F N . 26706 1 93 . 1 1 24 24 GLY C C 13 171.3322 . . . . . . . 24 G C . 26706 1 94 . 1 1 24 24 GLY CA C 13 43.9225 . . . . . . . 24 G CA . 26706 1 95 . 1 1 24 24 GLY N N 15 109.8603 . . . . . . . 24 G N . 26706 1 96 . 1 1 25 25 ALA C C 13 176.8307 . . . . . . . 25 A C . 26706 1 97 . 1 1 25 25 ALA CA C 13 50.4099 . . . . . . . 25 A CA . 26706 1 98 . 1 1 25 25 ALA CB C 13 21.7524 . . . . . . . 25 A CB . 26706 1 99 . 1 1 25 25 ALA N N 15 127.9237 . . . . . . . 25 A N . 26706 1 100 . 1 1 26 26 ILE C C 13 177.0023 . . . . . . . 26 I C . 26706 1 101 . 1 1 26 26 ILE CA C 13 60.1306 . . . . . . . 26 I CA . 26706 1 102 . 1 1 26 26 ILE CB C 13 40.4685 . . . . . . . 26 I CB . 26706 1 103 . 1 1 26 26 ILE N N 15 120.3054 . . . . . . . 26 I N . 26706 1 104 . 1 1 27 27 LEU C C 13 173.5586 . . . . . . . 27 L C . 26706 1 105 . 1 1 27 27 LEU CA C 13 54.2344 . . . . . . . 27 L CA . 26706 1 106 . 1 1 27 27 LEU CB C 13 44.4531 . . . . . . . 27 L CB . 26706 1 107 . 1 1 27 27 LEU N N 15 121.4530 . . . . . . . 27 L N . 26706 1 108 . 1 1 28 28 SER C C 13 174.3802 . . . . . . . 28 S C . 26706 1 109 . 1 1 28 28 SER CA C 13 55.8054 . . . . . . . 28 S CA . 26706 1 110 . 1 1 28 28 SER CB C 13 64.5263 . . . . . . . 28 S CB . 26706 1 111 . 1 1 28 28 SER N N 15 116.2847 . . . . . . . 28 S N . 26706 1 112 . 1 1 29 29 SER C C 13 173.7457 . . . . . . . 29 S C . 26706 1 113 . 1 1 29 29 SER CA C 13 58.8195 . . . . . . . 29 S CA . 26706 1 114 . 1 1 29 29 SER CB C 13 61.5784 . . . . . . . 29 S CB . 26706 1 115 . 1 1 29 29 SER N N 15 125.2663 . . . . . . . 29 S N . 26706 1 116 . 1 1 30 30 THR C C 13 171.3728 . . . . . . . 30 T C . 26706 1 117 . 1 1 30 30 THR CA C 13 61.2595 . . . . . . . 30 T CA . 26706 1 118 . 1 1 30 30 THR CB C 13 73.9506 . . . . . . . 30 T CB . 26706 1 119 . 1 1 30 30 THR N N 15 114.3554 . . . . . . . 30 T N . 26706 1 120 . 1 1 31 31 ASN C C 13 173.8965 . . . . . . . 31 N C . 26706 1 121 . 1 1 31 31 ASN CA C 13 52.2670 . . . . . . . 31 N CA . 26706 1 122 . 1 1 31 31 ASN CB C 13 41.3245 . . . . . . . 31 N CB . 26706 1 123 . 1 1 31 31 ASN N N 15 122.2762 . . . . . . . 31 N N . 26706 1 124 . 1 1 32 32 VAL C C 13 174.7753 . . . . . . . 32 V C . 26706 1 125 . 1 1 32 32 VAL CA C 13 60.5004 . . . . . . . 32 V CA . 26706 1 126 . 1 1 32 32 VAL CB C 13 34.5520 . . . . . . . 32 V CB . 26706 1 127 . 1 1 32 32 VAL N N 15 121.6353 . . . . . . . 32 V N . 26706 1 128 . 1 1 33 33 GLY C C 13 173.9682 . . . . . . . 33 G C . 26706 1 129 . 1 1 33 33 GLY CA C 13 47.9720 . . . . . . . 33 G CA . 26706 1 130 . 1 1 33 33 GLY N N 15 116.5293 . . . . . . . 33 G N . 26706 1 131 . 1 1 34 34 SER C C 13 171.7769 . . . . . . . 34 S C . 26706 1 132 . 1 1 34 34 SER CA C 13 58.3869 . . . . . . . 34 S CA . 26706 1 133 . 1 1 34 34 SER CB C 13 68.3705 . . . . . . . 34 S CB . 26706 1 134 . 1 1 34 34 SER N N 15 113.0155 . . . . . . . 34 S N . 26706 1 135 . 1 1 35 35 ASN C C 13 174.3036 . . . . . . . 35 N C . 26706 1 136 . 1 1 35 35 ASN CA C 13 52.4404 . . . . . . . 35 N CA . 26706 1 137 . 1 1 35 35 ASN CB C 13 41.9895 . . . . . . . 35 N CB . 26706 1 138 . 1 1 35 35 ASN N N 15 119.9910 . . . . . . . 35 N N . 26706 1 139 . 1 1 36 36 THR C C 13 173.2469 . . . . . . . 36 T C . 26706 1 140 . 1 1 36 36 THR CA C 13 60.7360 . . . . . . . 36 T CA . 26706 1 141 . 1 1 36 36 THR CB C 13 71.3284 . . . . . . . 36 T CB . 26706 1 142 . 1 1 36 36 THR N N 15 114.4399 . . . . . . . 36 T N . 26706 1 143 . 1 1 37 37 TYR C C 13 180.7377 . . . . . . . 37 Y C . 26706 1 144 . 1 1 37 37 TYR CA C 13 60.0099 . . . . . . . 37 Y CA . 26706 1 145 . 1 1 37 37 TYR CB C 13 39.4446 . . . . . . . 37 Y CB . 26706 1 146 . 1 1 37 37 TYR N N 15 128.5357 . . . . . . . 37 Y N . 26706 1 stop_ save_