################################### # 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 17159 _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 1H-15N HSQC' . . . 17159 1 2 '3D HNCO' . . . 17159 1 3 '3D HN(CO)CA' . . . 17159 1 4 '3D HNCA' . . . 17159 1 5 '3D HCACO' . . . 17159 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 3 3 GLU H H 1 8.358 0.004 . 1 . . . . 3 E H . 17159 1 2 . 1 1 3 3 GLU C C 13 176.028 0.004 . 1 . . . . 3 E CO . 17159 1 3 . 1 1 3 3 GLU CA C 13 56.674 0.003 . 1 . . . . 3 E CA . 17159 1 4 . 1 1 3 3 GLU N N 15 120.146 0.009 . 1 . . . . 3 E N . 17159 1 5 . 1 1 4 4 PHE H H 1 8.180 0.000 . 1 . . . . 4 F H . 17159 1 6 . 1 1 4 4 PHE C C 13 175.254 0.021 . 1 . . . . 4 F CO . 17159 1 7 . 1 1 4 4 PHE CA C 13 57.638 0.008 . 1 . . . . 4 F CA . 17159 1 8 . 1 1 4 4 PHE N N 15 121.452 0.006 . 1 . . . . 4 F N . 17159 1 9 . 1 1 5 5 ARG H H 1 8.049 0.001 . 1 . . . . 5 R H . 17159 1 10 . 1 1 5 5 ARG C C 13 175.566 0.006 . 1 . . . . 5 R CO . 17159 1 11 . 1 1 5 5 ARG CA C 13 55.586 0.006 . 1 . . . . 5 R CA . 17159 1 12 . 1 1 5 5 ARG N N 15 123.404 0.033 . 1 . . . . 5 R N . 17159 1 13 . 1 1 7 7 ASP H H 1 8.266 0.001 . 1 . . . . 7 D H . 17159 1 14 . 1 1 7 7 ASP C C 13 175.053 0.021 . 1 . . . . 7 D CO . 17159 1 15 . 1 1 7 7 ASP CA C 13 54.177 0.006 . 1 . . . . 7 D CA . 17159 1 16 . 1 1 7 7 ASP N N 15 121.553 0.007 . 1 . . . . 7 D N . 17159 1 17 . 1 1 8 8 SER H H 1 8.279 0.002 . 1 . . . . 8 S H . 17159 1 18 . 1 1 8 8 SER C C 13 175.080 0.006 . 1 . . . . 8 S CO . 17159 1 19 . 1 1 8 8 SER CA C 13 58.971 0.003 . 1 . . . . 8 S CA . 17159 1 20 . 1 1 8 8 SER N N 15 116.252 0.008 . 1 . . . . 8 S N . 17159 1 21 . 1 1 9 9 GLY H H 1 8.422 0.004 . 1 . . . . 9 G H . 17159 1 22 . 1 1 9 9 GLY C C 13 173.923 0.014 . 1 . . . . 9 G CO . 17159 1 23 . 1 1 9 9 GLY CA C 13 45.368 0.052 . 1 . . . . 9 G CA . 17159 1 24 . 1 1 9 9 GLY N N 15 110.539 0.026 . 1 . . . . 9 G N . 17159 1 25 . 1 1 10 10 TYR H H 1 7.861 0.001 . 1 . . . . 10 Y H . 17159 1 26 . 1 1 10 10 TYR C C 13 175.618 0.007 . 1 . . . . 10 Y CO . 17159 1 27 . 1 1 10 10 TYR CA C 13 58.002 0.020 . 1 . . . . 10 Y CA . 17159 1 28 . 1 1 10 10 TYR N N 15 119.831 0.009 . 1 . . . . 10 Y N . 17159 1 29 . 1 1 11 11 GLU H H 1 8.276 0.001 . 1 . . . . 11 E H . 17159 1 30 . 1 1 11 11 GLU C C 13 176.039 0.025 . 1 . . . . 11 E CO . 17159 1 31 . 1 1 11 11 GLU CA C 13 56.484 0.001 . 1 . . . . 11 E CA . 17159 1 32 . 1 1 11 11 GLU N N 15 122.438 0.004 . 1 . . . . 11 E N . 17159 1 33 . 1 1 12 12 VAL H H 1 7.945 0.001 . 1 . . . . 12 V H . 17159 1 34 . 1 1 12 12 VAL C C 13 175.713 0.033 . 1 . . . . 12 V CO . 17159 1 35 . 1 1 12 12 VAL CA C 13 62.483 0.008 . 1 . . . . 12 V CA . 17159 1 36 . 1 1 12 12 VAL N N 15 120.612 0.024 . 1 . . . . 12 V N . 17159 1 37 . 1 1 13 13 HIS H H 1 8.187 0.007 . 1 . . . . 13 H H . 17159 1 38 . 1 1 13 13 HIS C C 13 174.969 0.006 . 1 . . . . 13 H CO . 17159 1 39 . 1 1 13 13 HIS CA C 13 55.944 0.006 . 1 . . . . 13 H CA . 17159 1 40 . 1 1 13 13 HIS N N 15 122.351 0.059 . 1 . . . . 13 H N . 17159 1 41 . 1 1 15 15 GLN H H 1 8.293 0.001 . 1 . . . . 15 Q H . 17159 1 42 . 1 1 15 15 GLN C C 13 175.214 0.003 . 1 . . . . 15 Q CO . 17159 1 43 . 1 1 15 15 GLN CA C 13 55.701 0.001 . 1 . . . . 15 Q CA . 17159 1 44 . 1 1 15 15 GLN N N 15 120.993 0.057 . 1 . . . . 15 Q N . 17159 1 45 . 1 1 16 16 LYS H H 1 8.371 0.001 . 1 . . . . 16 K H . 17159 1 46 . 1 1 16 16 LYS C C 13 175.207 0.005 . 1 . . . . 16 K CO . 17159 1 47 . 1 1 16 16 LYS CA C 13 56.383 0.017 . 1 . . . . 16 K CA . 17159 1 48 . 1 1 16 16 LYS N N 15 123.503 0.018 . 1 . . . . 16 K N . 17159 1 49 . 1 1 17 17 LEU H H 1 8.292 0.000 . 1 . . . . 17 L H . 17159 1 50 . 1 1 17 17 LEU C C 13 175.945 0.015 . 1 . . . . 17 L CO . 17159 1 51 . 1 1 17 17 LEU CA C 13 54.487 0.005 . 1 . . . . 17 L CA . 17159 1 52 . 1 1 17 17 LEU N N 15 124.409 0.030 . 1 . . . . 17 L N . 17159 1 53 . 1 1 18 18 VAL H H 1 8.350 0.001 . 1 . . . . 18 V H . 17159 1 54 . 1 1 18 18 VAL C C 13 174.868 0.000 . 1 . . . . 18 V CO . 17159 1 55 . 1 1 18 18 VAL CA C 13 61.284 0.022 . 1 . . . . 18 V CA . 17159 1 56 . 1 1 18 18 VAL N N 15 123.212 0.024 . 1 . . . . 18 V N . 17159 1 57 . 1 1 19 19 PHE H H 1 9.314 0.003 . 1 . . . . 19 F H . 17159 1 58 . 1 1 19 19 PHE C C 13 174.551 0.002 . 1 . . . . 19 F CO . 17159 1 59 . 1 1 19 19 PHE CA C 13 59.134 0.007 . 1 . . . . 19 F CA . 17159 1 60 . 1 1 19 19 PHE N N 15 127.548 0.050 . 1 . . . . 19 F N . 17159 1 61 . 1 1 20 20 PHE H H 1 8.659 0.004 . 1 . . . . 20 F H . 17159 1 62 . 1 1 20 20 PHE C C 13 171.764 0.016 . 1 . . . . 20 F CO . 17159 1 63 . 1 1 20 20 PHE CA C 13 55.382 0.003 . 1 . . . . 20 F CA . 17159 1 64 . 1 1 20 20 PHE N N 15 116.606 0.028 . 1 . . . . 20 F N . 17159 1 65 . 1 1 21 21 ALA H H 1 8.529 0.002 . 1 . . . . 21 A H . 17159 1 66 . 1 1 21 21 ALA C C 13 175.265 0.031 . 1 . . . . 21 A CO . 17159 1 67 . 1 1 21 21 ALA CA C 13 49.588 0.016 . 1 . . . . 21 A CA . 17159 1 68 . 1 1 21 21 ALA N N 15 119.144 0.065 . 1 . . . . 21 A N . 17159 1 69 . 1 1 22 22 GLU H H 1 9.360 0.002 . 1 . . . . 22 E H . 17159 1 70 . 1 1 22 22 GLU C C 13 175.224 0.010 . 1 . . . . 22 E CO . 17159 1 71 . 1 1 22 22 GLU CA C 13 54.246 0.003 . 1 . . . . 22 E CA . 17159 1 72 . 1 1 22 22 GLU N N 15 123.515 0.045 . 1 . . . . 22 E N . 17159 1 73 . 1 1 23 23 ASP H H 1 8.748 0.002 . 1 . . . . 23 D H . 17159 1 74 . 1 1 23 23 ASP C C 13 176.651 0.021 . 1 . . . . 23 D CO . 17159 1 75 . 1 1 23 23 ASP CA C 13 54.227 0.007 . 1 . . . . 23 D CA . 17159 1 76 . 1 1 23 23 ASP N N 15 126.602 0.027 . 1 . . . . 23 D N . 17159 1 77 . 1 1 24 24 VAL H H 1 8.420 0.002 . 1 . . . . 24 V H . 17159 1 78 . 1 1 24 24 VAL C C 13 177.062 0.006 . 1 . . . . 24 V CO . 17159 1 79 . 1 1 24 24 VAL CA C 13 62.281 0.016 . 1 . . . . 24 V CA . 17159 1 80 . 1 1 24 24 VAL N N 15 122.764 0.025 . 1 . . . . 24 V N . 17159 1 81 . 1 1 25 25 GLY H H 1 8.434 0.002 . 1 . . . . 25 G H . 17159 1 82 . 1 1 25 25 GLY C C 13 174.082 0.029 . 1 . . . . 25 G CO . 17159 1 83 . 1 1 25 25 GLY CA C 13 45.234 0.012 . 1 . . . . 25 G CA . 17159 1 84 . 1 1 25 25 GLY N N 15 110.653 0.030 . 1 . . . . 25 G N . 17159 1 85 . 1 1 26 26 SER H H 1 8.409 0.004 . 1 . . . . 26 S H . 17159 1 86 . 1 1 26 26 SER C C 13 174.709 0.000 . 1 . . . . 26 S CO . 17159 1 87 . 1 1 26 26 SER CA C 13 58.476 0.000 . 1 . . . . 26 S CA . 17159 1 88 . 1 1 26 26 SER N N 15 113.230 0.039 . 1 . . . . 26 S N . 17159 1 89 . 1 1 28 28 LYS H H 1 7.853 0.000 . 1 . . . . 28 K H . 17159 1 90 . 1 1 28 28 LYS C C 13 176.822 0.006 . 1 . . . . 28 K CO . 17159 1 91 . 1 1 28 28 LYS CA C 13 56.203 0.001 . 1 . . . . 28 K CA . 17159 1 92 . 1 1 28 28 LYS N N 15 117.651 0.011 . 1 . . . . 28 K N . 17159 1 93 . 1 1 29 29 GLY H H 1 8.138 0.001 . 1 . . . . 29 G H . 17159 1 94 . 1 1 29 29 GLY C C 13 172.297 0.003 . 1 . . . . 29 G CO . 17159 1 95 . 1 1 29 29 GLY CA C 13 45.159 0.001 . 1 . . . . 29 G CA . 17159 1 96 . 1 1 29 29 GLY N N 15 108.726 0.047 . 1 . . . . 29 G N . 17159 1 97 . 1 1 30 30 ALA H H 1 7.906 0.002 . 1 . . . . 30 A H . 17159 1 98 . 1 1 30 30 ALA C C 13 175.950 0.001 . 1 . . . . 30 A CO . 17159 1 99 . 1 1 30 30 ALA CA C 13 51.226 0.014 . 1 . . . . 30 A CA . 17159 1 100 . 1 1 30 30 ALA N N 15 121.726 0.014 . 1 . . . . 30 A N . 17159 1 101 . 1 1 31 31 ILE H H 1 8.607 0.002 . 1 . . . . 31 I H . 17159 1 102 . 1 1 31 31 ILE C C 13 174.248 0.009 . 1 . . . . 31 I CO . 17159 1 103 . 1 1 31 31 ILE CA C 13 59.627 0.005 . 1 . . . . 31 I CA . 17159 1 104 . 1 1 31 31 ILE N N 15 117.522 0.039 . 1 . . . . 31 I N . 17159 1 105 . 1 1 32 32 ILE H H 1 8.370 0.003 . 1 . . . . 32 I H . 17159 1 106 . 1 1 32 32 ILE C C 13 175.202 0.000 . 1 . . . . 32 I CO . 17159 1 107 . 1 1 32 32 ILE CA C 13 57.213 0.003 . 1 . . . . 32 I CA . 17159 1 108 . 1 1 32 32 ILE N N 15 123.855 0.061 . 1 . . . . 32 I N . 17159 1 109 . 1 1 33 33 GLY H H 1 7.595 0.003 . 1 . . . . 33 G H . 17159 1 110 . 1 1 33 33 GLY C C 13 169.339 0.018 . 1 . . . . 33 G CO . 17159 1 111 . 1 1 33 33 GLY CA C 13 44.356 0.002 . 1 . . . . 33 G CA . 17159 1 112 . 1 1 33 33 GLY N N 15 112.877 0.032 . 1 . . . . 33 G N . 17159 1 113 . 1 1 34 34 LEU H H 1 8.455 0.001 . 1 . . . . 34 L H . 17159 1 114 . 1 1 34 34 LEU C C 13 174.486 0.000 . 1 . . . . 34 L CO . 17159 1 115 . 1 1 34 34 LEU CA C 13 53.585 0.001 . 1 . . . . 34 L CA . 17159 1 116 . 1 1 34 34 LEU N N 15 116.284 0.019 . 1 . . . . 34 L N . 17159 1 117 . 1 1 35 35 MET H H 1 9.280 0.002 . 1 . . . . 35 M H . 17159 1 118 . 1 1 35 35 MET C C 13 175.119 0.003 . 1 . . . . 35 M CO . 17159 1 119 . 1 1 35 35 MET CA C 13 53.772 0.047 . 1 . . . . 35 M CA . 17159 1 120 . 1 1 35 35 MET N N 15 122.834 0.014 . 1 . . . . 35 M N . 17159 1 121 . 1 1 36 36 VAL H H 1 8.960 0.003 . 1 . . . . 36 V H . 17159 1 122 . 1 1 36 36 VAL C C 13 176.553 0.002 . 1 . . . . 36 V CO . 17159 1 123 . 1 1 36 36 VAL CA C 13 61.502 0.007 . 1 . . . . 36 V CA . 17159 1 124 . 1 1 36 36 VAL N N 15 127.341 0.017 . 1 . . . . 36 V N . 17159 1 125 . 1 1 37 37 GLY H H 1 8.771 0.002 . 1 . . . . 37 G H . 17159 1 126 . 1 1 37 37 GLY C C 13 173.834 0.006 . 1 . . . . 37 G CO . 17159 1 127 . 1 1 37 37 GLY CA C 13 45.444 0.004 . 1 . . . . 37 G CA . 17159 1 128 . 1 1 37 37 GLY N N 15 115.386 0.016 . 1 . . . . 37 G N . 17159 1 129 . 1 1 38 38 GLY H H 1 8.098 0.001 . 1 . . . . 38 G H . 17159 1 130 . 1 1 38 38 GLY C C 13 173.289 0.005 . 1 . . . . 38 G CO . 17159 1 131 . 1 1 38 38 GLY CA C 13 44.794 0.002 . 1 . . . . 38 G CA . 17159 1 132 . 1 1 38 38 GLY N N 15 107.275 0.005 . 1 . . . . 38 G N . 17159 1 133 . 1 1 39 39 VAL H H 1 7.924 0.001 . 1 . . . . 39 V H . 17159 1 134 . 1 1 39 39 VAL C C 13 175.162 0.003 . 1 . . . . 39 V CO . 17159 1 135 . 1 1 39 39 VAL CA C 13 62.117 0.006 . 1 . . . . 39 V CA . 17159 1 136 . 1 1 39 39 VAL N N 15 118.453 0.015 . 1 . . . . 39 V N . 17159 1 137 . 1 1 40 40 VAL H H 1 7.611 0.002 . 1 . . . . 40 V H . 17159 1 138 . 1 1 40 40 VAL C C 13 180.725 0.006 . 1 . . . . 40 V CO . 17159 1 139 . 1 1 40 40 VAL CA C 13 63.745 0.006 . 1 . . . . 40 V CA . 17159 1 140 . 1 1 40 40 VAL N N 15 127.502 0.011 . 1 . . . . 40 V N . 17159 1 stop_ save_