################################### # 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 25549 _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' 1 $sample_1 isotropic 25549 1 2 '3D HNCACB' 1 $sample_1 isotropic 25549 1 3 '3D CBCA(CO)NH' 1 $sample_1 isotropic 25549 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 ALA CA C 13 53.182 0.045 . 1 . . . . 534 ALA CA . 25549 1 2 . 1 1 1 1 ALA CB C 13 19.374 0.032 . 1 . . . . 534 ALA CB . 25549 1 3 . 1 1 2 2 MET H H 1 8.443 0.002 . 1 . . . . 535 MET H . 25549 1 4 . 1 1 2 2 MET CA C 13 55.003 0.010 . 1 . . . . 535 MET CA . 25549 1 5 . 1 1 2 2 MET CB C 13 32.549 0.061 . 1 . . . . 535 MET CB . 25549 1 6 . 1 1 2 2 MET N N 15 118.852 0.017 . 1 . . . . 535 MET N . 25549 1 7 . 1 1 3 3 ASP H H 1 8.081 0.003 . 1 . . . . 536 ASP H . 25549 1 8 . 1 1 3 3 ASP CA C 13 52.735 0.035 . 1 . . . . 536 ASP CA . 25549 1 9 . 1 1 3 3 ASP CB C 13 40.951 0.035 . 1 . . . . 536 ASP CB . 25549 1 10 . 1 1 3 3 ASP N N 15 123.809 0.015 . 1 . . . . 536 ASP N . 25549 1 11 . 1 1 4 4 PRO CA C 13 63.759 0.035 . 1 . . . . 537 PRO CA . 25549 1 12 . 1 1 4 4 PRO CB C 13 32.162 0.017 . 1 . . . . 537 PRO CB . 25549 1 13 . 1 1 5 5 GLU H H 1 8.518 0.002 . 1 . . . . 538 GLU H . 25549 1 14 . 1 1 5 5 GLU CA C 13 57.053 0.036 . 1 . . . . 538 GLU CA . 25549 1 15 . 1 1 5 5 GLU CB C 13 29.958 0.023 . 1 . . . . 538 GLU CB . 25549 1 16 . 1 1 5 5 GLU N N 15 120.505 0.007 . 1 . . . . 538 GLU N . 25549 1 17 . 1 1 6 6 PHE H H 1 8.038 0.001 . 1 . . . . 539 PHE H . 25549 1 18 . 1 1 6 6 PHE CA C 13 57.677 0.021 . 1 . . . . 539 PHE CA . 25549 1 19 . 1 1 6 6 PHE CB C 13 39.505 0.020 . 1 . . . . 539 PHE CB . 25549 1 20 . 1 1 6 6 PHE N N 15 121.297 0.017 . 1 . . . . 539 PHE N . 25549 1 21 . 1 1 7 7 LEU H H 1 8.050 0.001 . 1 . . . . 540 LEU H . 25549 1 22 . 1 1 7 7 LEU CA C 13 55.228 0.035 . 1 . . . . 540 LEU CA . 25549 1 23 . 1 1 7 7 LEU CB C 13 42.472 0.023 . 1 . . . . 540 LEU CB . 25549 1 24 . 1 1 7 7 LEU N N 15 125.225 0.034 . 1 . . . . 540 LEU N . 25549 1 25 . 1 1 8 8 GLY H H 1 7.526 0.005 . 1 . . . . 541 GLY H . 25549 1 26 . 1 1 8 8 GLY CA C 13 45.207 0.019 . 1 . . . . 541 GLY CA . 25549 1 27 . 1 1 8 8 GLY N N 15 108.867 0.029 . 1 . . . . 541 GLY N . 25549 1 28 . 1 1 9 9 PHE H H 1 7.941 0.002 . 1 . . . . 542 PHE H . 25549 1 29 . 1 1 9 9 PHE CA C 13 57.613 0.054 . 1 . . . . 542 PHE CA . 25549 1 30 . 1 1 9 9 PHE CB C 13 39.764 0.033 . 1 . . . . 542 PHE CB . 25549 1 31 . 1 1 9 9 PHE N N 15 120.202 0.029 . 1 . . . . 542 PHE N . 25549 1 32 . 1 1 10 10 ASP H H 1 8.419 0.003 . 1 . . . . 543 ASP H . 25549 1 33 . 1 1 10 10 ASP CA C 13 54.386 0.042 . 1 . . . . 543 ASP CA . 25549 1 34 . 1 1 10 10 ASP CB C 13 41.196 0.039 . 1 . . . . 543 ASP CB . 25549 1 35 . 1 1 10 10 ASP N N 15 122.421 0.046 . 1 . . . . 543 ASP N . 25549 1 36 . 1 1 11 11 VAL H H 1 7.928 0.004 . 1 . . . . 544 VAL H . 25549 1 37 . 1 1 11 11 VAL CA C 13 62.423 0.017 . 1 . . . . 544 VAL CA . 25549 1 38 . 1 1 11 11 VAL CB C 13 32.750 0.022 . 1 . . . . 544 VAL CB . 25549 1 39 . 1 1 11 11 VAL N N 15 120.850 0.034 . 1 . . . . 544 VAL N . 25549 1 40 . 1 1 12 12 LEU H H 1 8.276 0.007 . 1 . . . . 545 LEU H . 25549 1 41 . 1 1 12 12 LEU CA C 13 55.069 0.035 . 1 . . . . 545 LEU CA . 25549 1 42 . 1 1 12 12 LEU CB C 13 42.312 0.035 . 1 . . . . 545 LEU CB . 25549 1 43 . 1 1 12 12 LEU N N 15 126.129 0.046 . 1 . . . . 545 LEU N . 25549 1 44 . 1 1 14 14 ASP CA C 13 54.357 0.024 . 1 . . . . 547 ASP CA . 25549 1 45 . 1 1 14 14 ASP CB C 13 41.203 0.042 . 1 . . . . 547 ASP CB . 25549 1 46 . 1 1 15 15 SER H H 1 8.246 0.004 . 1 . . . . 548 SER H . 25549 1 47 . 1 1 15 15 SER CA C 13 59.004 0.057 . 1 . . . . 548 SER CA . 25549 1 48 . 1 1 15 15 SER CB C 13 63.797 0.038 . 1 . . . . 548 SER CB . 25549 1 49 . 1 1 15 15 SER N N 15 117.293 0.071 . 1 . . . . 548 SER N . 25549 1 50 . 1 1 16 16 ASP H H 1 8.359 0.005 . 1 . . . . 549 ASP H . 25549 1 51 . 1 1 16 16 ASP CA C 13 54.778 0.035 . 1 . . . . 549 ASP CA . 25549 1 52 . 1 1 16 16 ASP CB C 13 41.184 0.029 . 1 . . . . 549 ASP CB . 25549 1 53 . 1 1 16 16 ASP N N 15 123.002 0.024 . 1 . . . . 549 ASP N . 25549 1 54 . 1 1 17 17 SER H H 1 8.094 0.003 . 1 . . . . 550 SER H . 25549 1 55 . 1 1 17 17 SER CA C 13 58.619 0.036 . 1 . . . . 550 SER CA . 25549 1 56 . 1 1 17 17 SER CB C 13 63.807 0.047 . 1 . . . . 550 SER CB . 25549 1 57 . 1 1 17 17 SER N N 15 116.456 0.040 . 1 . . . . 550 SER N . 25549 1 58 . 1 1 18 18 ILE H H 1 8.003 0.004 . 1 . . . . 551 ILE H . 25549 1 59 . 1 1 18 18 ILE CA C 13 61.358 0.043 . 1 . . . . 551 ILE CA . 25549 1 60 . 1 1 18 18 ILE CB C 13 39.045 0.043 . 1 . . . . 551 ILE CB . 25549 1 61 . 1 1 18 18 ILE N N 15 123.337 0.025 . 1 . . . . 551 ILE N . 25549 1 62 . 1 1 19 19 ASP H H 1 8.331 0.034 . 1 . . . . 552 ASP H . 25549 1 63 . 1 1 19 19 ASP CA C 13 54.257 0.002 . 1 . . . . 552 ASP CA . 25549 1 64 . 1 1 19 19 ASP CB C 13 41.039 0.030 . 1 . . . . 552 ASP CB . 25549 1 65 . 1 1 19 19 ASP N N 15 124.978 0.016 . 1 . . . . 552 ASP N . 25549 1 66 . 1 1 20 20 MET H H 1 8.382 0.003 . 1 . . . . 553 MET H . 25549 1 67 . 1 1 20 20 MET CA C 13 56.150 0.005 . 1 . . . . 553 MET CA . 25549 1 68 . 1 1 20 20 MET CB C 13 32.210 0.035 . 1 . . . . 553 MET CB . 25549 1 69 . 1 1 20 20 MET N N 15 123.599 0.018 . 1 . . . . 553 MET N . 25549 1 70 . 1 1 21 21 ALA H H 1 8.207 0.034 . 1 . . . . 554 ALA H . 25549 1 71 . 1 1 21 21 ALA CA C 13 53.780 0.008 . 1 . . . . 554 ALA CA . 25549 1 72 . 1 1 21 21 ALA CB C 13 18.702 0.003 . 1 . . . . 554 ALA CB . 25549 1 73 . 1 1 21 21 ALA N N 15 124.532 0.039 . 1 . . . . 554 ALA N . 25549 1 74 . 1 1 22 22 ALA H H 1 7.882 0.002 . 1 . . . . 555 ALA H . 25549 1 75 . 1 1 22 22 ALA CA C 13 53.324 0.049 . 1 . . . . 555 ALA CA . 25549 1 76 . 1 1 22 22 ALA CB C 13 18.766 0.034 . 1 . . . . 555 ALA CB . 25549 1 77 . 1 1 22 22 ALA N N 15 122.110 0.032 . 1 . . . . 555 ALA N . 25549 1 78 . 1 1 23 23 PHE H H 1 7.936 0.004 . 1 . . . . 556 PHE H . 25549 1 79 . 1 1 23 23 PHE CA C 13 58.497 0.023 . 1 . . . . 556 PHE CA . 25549 1 80 . 1 1 23 23 PHE CB C 13 39.473 0.064 . 1 . . . . 556 PHE CB . 25549 1 81 . 1 1 23 23 PHE N N 15 119.468 0.028 . 1 . . . . 556 PHE N . 25549 1 82 . 1 1 24 24 MET H H 1 8.033 0.007 . 1 . . . . 557 MET H . 25549 1 83 . 1 1 24 24 MET CA C 13 55.950 0.032 . 1 . . . . 557 MET CA . 25549 1 84 . 1 1 24 24 MET CB C 13 32.416 0.077 . 1 . . . . 557 MET CB . 25549 1 85 . 1 1 24 24 MET N N 15 120.952 0.054 . 1 . . . . 557 MET N . 25549 1 86 . 1 1 25 25 ASN H H 1 8.127 0.002 . 1 . . . . 558 ASN H . 25549 1 87 . 1 1 25 25 ASN CA C 13 53.793 0.039 . 1 . . . . 558 ASN CA . 25549 1 88 . 1 1 25 25 ASN CB C 13 38.757 0.018 . 1 . . . . 558 ASN CB . 25549 1 89 . 1 1 25 25 ASN N N 15 120.020 0.023 . 1 . . . . 558 ASN N . 25549 1 90 . 1 1 26 26 TYR H H 1 7.993 0.001 . 1 . . . . 559 TYR H . 25549 1 91 . 1 1 26 26 TYR CA C 13 58.695 0.061 . 1 . . . . 559 TYR CA . 25549 1 92 . 1 1 26 26 TYR CB C 13 38.422 0.058 . 1 . . . . 559 TYR CB . 25549 1 93 . 1 1 26 26 TYR N N 15 121.885 0.043 . 1 . . . . 559 TYR N . 25549 1 94 . 1 1 27 27 LEU H H 1 7.967 0.002 . 1 . . . . 560 LEU H . 25549 1 95 . 1 1 27 27 LEU CA C 13 55.531 0.066 . 1 . . . . 560 LEU CA . 25549 1 96 . 1 1 27 27 LEU CB C 13 42.411 0.043 . 1 . . . . 560 LEU CB . 25549 1 97 . 1 1 27 27 LEU N N 15 123.771 0.064 . 1 . . . . 560 LEU N . 25549 1 98 . 1 1 28 28 GLU H H 1 8.120 0.003 . 1 . . . . 561 GLU H . 25549 1 99 . 1 1 28 28 GLU CA C 13 56.968 0.067 . 1 . . . . 561 GLU CA . 25549 1 100 . 1 1 28 28 GLU CB C 13 30.103 0.036 . 1 . . . . 561 GLU CB . 25549 1 101 . 1 1 28 28 GLU N N 15 121.992 0.066 . 1 . . . . 561 GLU N . 25549 1 102 . 1 1 29 29 ALA H H 1 8.101 0.004 . 1 . . . . 562 ALA H . 25549 1 103 . 1 1 29 29 ALA CA C 13 52.841 0.017 . 1 . . . . 562 ALA CA . 25549 1 104 . 1 1 29 29 ALA CB C 13 19.311 0.043 . 1 . . . . 562 ALA CB . 25549 1 105 . 1 1 29 29 ALA N N 15 125.252 0.033 . 1 . . . . 562 ALA N . 25549 1 106 . 1 1 30 30 GLU H H 1 8.294 0.001 . 1 . . . . 563 GLU H . 25549 1 107 . 1 1 30 30 GLU CA C 13 56.815 0.016 . 1 . . . . 563 GLU CA . 25549 1 108 . 1 1 30 30 GLU CB C 13 30.111 0.021 . 1 . . . . 563 GLU CB . 25549 1 109 . 1 1 30 30 GLU N N 15 120.802 0.062 . 1 . . . . 563 GLU N . 25549 1 110 . 1 1 31 31 GLY H H 1 8.313 0.001 . 1 . . . . 564 GLY H . 25549 1 111 . 1 1 31 31 GLY CA C 13 45.535 0.035 . 1 . . . . 564 GLY CA . 25549 1 112 . 1 1 31 31 GLY N N 15 110.546 0.057 . 1 . . . . 564 GLY N . 25549 1 113 . 1 1 32 32 GLY H H 1 8.219 0.002 . 1 . . . . 565 GLY H . 25549 1 114 . 1 1 32 32 GLY CA C 13 45.371 0.017 . 1 . . . . 565 GLY CA . 25549 1 115 . 1 1 32 32 GLY N N 15 109.532 0.018 . 1 . . . . 565 GLY N . 25549 1 116 . 1 1 33 33 LEU H H 1 8.165 0.001 . 1 . . . . 566 LEU H . 25549 1 117 . 1 1 33 33 LEU CA C 13 55.249 0.019 . 1 . . . . 566 LEU CA . 25549 1 118 . 1 1 33 33 LEU CB C 13 42.556 0.033 . 1 . . . . 566 LEU CB . 25549 1 119 . 1 1 33 33 LEU N N 15 122.282 0.018 . 1 . . . . 566 LEU N . 25549 1 120 . 1 1 34 34 GLY H H 1 8.340 0.001 . 1 . . . . 567 GLY H . 25549 1 121 . 1 1 34 34 GLY CA C 13 44.931 0.006 . 1 . . . . 567 GLY CA . 25549 1 122 . 1 1 34 34 GLY N N 15 110.342 0.025 . 1 . . . . 567 GLY N . 25549 1 123 . 1 1 35 35 ASP H H 1 8.263 0.034 . 1 . . . . 568 ASP H . 25549 1 124 . 1 1 35 35 ASP CA C 13 52.267 0.035 . 1 . . . . 568 ASP CA . 25549 1 125 . 1 1 35 35 ASP N N 15 122.974 0.029 . 1 . . . . 568 ASP N . 25549 1 126 . 1 1 36 36 PRO CA C 13 63.718 0.035 . 1 . . . . 569 PRO CA . 25549 1 127 . 1 1 36 36 PRO CB C 13 32.132 0.035 . 1 . . . . 569 PRO CB . 25549 1 128 . 1 1 37 37 GLY H H 1 8.452 0.002 . 1 . . . . 570 GLY H . 25549 1 129 . 1 1 37 37 GLY CA C 13 45.327 0.026 . 1 . . . . 570 GLY CA . 25549 1 130 . 1 1 37 37 GLY N N 15 109.411 0.038 . 1 . . . . 570 GLY N . 25549 1 131 . 1 1 38 38 ASP H H 1 8.019 0.002 . 1 . . . . 571 ASP H . 25549 1 132 . 1 1 38 38 ASP CA C 13 54.209 0.026 . 1 . . . . 571 ASP CA . 25549 1 133 . 1 1 38 38 ASP CB C 13 41.222 0.042 . 1 . . . . 571 ASP CB . 25549 1 134 . 1 1 38 38 ASP N N 15 121.144 0.012 . 1 . . . . 571 ASP N . 25549 1 135 . 1 1 39 39 PHE H H 1 8.185 0.001 . 1 . . . . 572 PHE H . 25549 1 136 . 1 1 39 39 PHE CA C 13 57.748 0.020 . 1 . . . . 572 PHE CA . 25549 1 137 . 1 1 39 39 PHE CB C 13 39.233 0.011 . 1 . . . . 572 PHE CB . 25549 1 138 . 1 1 39 39 PHE N N 15 121.806 0.018 . 1 . . . . 572 PHE N . 25549 1 139 . 1 1 40 40 SER H H 1 8.170 0.001 . 1 . . . . 573 SER H . 25549 1 140 . 1 1 40 40 SER CA C 13 58.772 0.080 . 1 . . . . 573 SER CA . 25549 1 141 . 1 1 40 40 SER CB C 13 63.849 0.040 . 1 . . . . 573 SER CB . 25549 1 142 . 1 1 40 40 SER N N 15 118.024 0.034 . 1 . . . . 573 SER N . 25549 1 143 . 1 1 41 41 ASP H H 1 8.275 0.002 . 1 . . . . 574 ASP H . 25549 1 144 . 1 1 41 41 ASP CA C 13 54.309 0.014 . 1 . . . . 574 ASP CA . 25549 1 145 . 1 1 41 41 ASP CB C 13 41.192 0.076 . 1 . . . . 574 ASP CB . 25549 1 146 . 1 1 41 41 ASP N N 15 123.252 0.014 . 1 . . . . 574 ASP N . 25549 1 147 . 1 1 42 42 ILE H H 1 7.862 0.002 . 1 . . . . 575 ILE H . 25549 1 148 . 1 1 42 42 ILE CA C 13 61.330 0.025 . 1 . . . . 575 ILE CA . 25549 1 149 . 1 1 42 42 ILE CB C 13 38.711 0.012 . 1 . . . . 575 ILE CB . 25549 1 150 . 1 1 42 42 ILE N N 15 121.477 0.041 . 1 . . . . 575 ILE N . 25549 1 151 . 1 1 43 43 GLN H H 1 8.218 0.001 . 1 . . . . 576 GLN H . 25549 1 152 . 1 1 43 43 GLN CA C 13 55.862 0.027 . 1 . . . . 576 GLN CA . 25549 1 153 . 1 1 43 43 GLN CB C 13 29.216 0.022 . 1 . . . . 576 GLN CB . 25549 1 154 . 1 1 43 43 GLN N N 15 124.695 0.051 . 1 . . . . 576 GLN N . 25549 1 155 . 1 1 44 44 TRP H H 1 7.925 0.001 . 1 . . . . 577 TRP H . 25549 1 156 . 1 1 44 44 TRP CA C 13 56.860 0.063 . 1 . . . . 577 TRP CA . 25549 1 157 . 1 1 44 44 TRP CB C 13 29.772 0.065 . 1 . . . . 577 TRP CB . 25549 1 158 . 1 1 44 44 TRP N N 15 122.961 0.019 . 1 . . . . 577 TRP N . 25549 1 159 . 1 1 45 45 ALA H H 1 7.949 0.034 . 1 . . . . 578 ALA H . 25549 1 160 . 1 1 45 45 ALA CA C 13 52.306 0.027 . 1 . . . . 578 ALA CA . 25549 1 161 . 1 1 45 45 ALA CB C 13 19.395 0.009 . 1 . . . . 578 ALA CB . 25549 1 162 . 1 1 45 45 ALA N N 15 126.679 0.031 . 1 . . . . 578 ALA N . 25549 1 163 . 1 1 46 46 LEU H H 1 7.652 0.002 . 1 . . . . 579 LEU H . 25549 1 164 . 1 1 46 46 LEU CA C 13 56.711 0.035 . 1 . . . . 579 LEU CA . 25549 1 165 . 1 1 46 46 LEU CB C 13 43.475 0.035 . 1 . . . . 579 LEU CB . 25549 1 166 . 1 1 46 46 LEU N N 15 128.423 0.037 . 1 . . . . 579 LEU N . 25549 1 stop_ save_