################################### # 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 11565 _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 11565 1 2 '3D CBCA(CO)NH' 1 $sample_1 isotropic 11565 1 3 '3D CBCANH' 1 $sample_1 isotropic 11565 1 4 '3D HNCO' 1 $sample_1 isotropic 11565 1 5 '3D HN(CA)CO' 1 $sample_1 isotropic 11565 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 5 5 LEU H H 1 8.478 0.03 . . . . . . 85 Leu H . 11565 1 2 . 1 1 5 5 LEU CA C 13 55.397 0.12 . . . . . . 85 Leu CA . 11565 1 3 . 1 1 5 5 LEU CB C 13 42.290 0.12 . . . . . . 85 Leu CB . 11565 1 4 . 1 1 5 5 LEU N N 15 123.796 0.15 . . . . . . 85 Leu N . 11565 1 5 . 1 1 6 6 SER H H 1 8.337 0.03 . . . . . . 86 SER H . 11565 1 6 . 1 1 6 6 SER CA C 13 58.392 0.12 . . . . . . 86 SER CA . 11565 1 7 . 1 1 6 6 SER CB C 13 63.884 0.12 . . . . . . 86 SER CB . 11565 1 8 . 1 1 6 6 SER N N 15 116.471 0.15 . . . . . . 86 SER N . 11565 1 9 . 1 1 7 7 GLU H H 1 8.450 0.03 . . . . . . 87 GLU H . 11565 1 10 . 1 1 7 7 GLU CA C 13 56.471 0.12 . . . . . . 87 GLU CA . 11565 1 11 . 1 1 7 7 GLU CB C 13 30.360 0.12 . . . . . . 87 GLU CB . 11565 1 12 . 1 1 7 7 GLU N N 15 123.057 0.15 . . . . . . 87 GLU N . 11565 1 13 . 1 1 8 8 ARG H H 1 8.393 0.03 . . . . . . 88 ARG H . 11565 1 14 . 1 1 8 8 ARG CA C 13 56.295 0.12 . . . . . . 88 ARG CA . 11565 1 15 . 1 1 8 8 ARG CB C 13 30.382 0.12 . . . . . . 88 ARG CB . 11565 1 16 . 1 1 8 8 ARG N N 15 122.515 0.15 . . . . . . 88 ARG N . 11565 1 17 . 1 1 9 9 LYS H H 1 8.445 0.03 . . . . . . 89 LYS H . 11565 1 18 . 1 1 9 9 LYS CA C 13 56.394 0.12 . . . . . . 89 LYS CA . 11565 1 19 . 1 1 9 9 LYS CB C 13 32.886 0.12 . . . . . . 89 LYS CB . 11565 1 20 . 1 1 9 9 LYS N N 15 122.606 0.15 . . . . . . 89 LYS N . 11565 1 21 . 1 1 10 10 ASN H H 1 8.563 0.03 . . . . . . 90 ASN H . 11565 1 22 . 1 1 10 10 ASN CA C 13 53.318 0.12 . . . . . . 90 ASN CA . 11565 1 23 . 1 1 10 10 ASN CB C 13 38.836 0.12 . . . . . . 90 ASN CB . 11565 1 24 . 1 1 10 10 ASN N N 15 120.124 0.15 . . . . . . 90 ASN N . 11565 1 25 . 1 1 11 11 VAL H H 1 8.152 0.03 . . . . . . 91 VAL H . 11565 1 26 . 1 1 11 11 VAL CA C 13 62.338 0.12 . . . . . . 91 VAL CA . 11565 1 27 . 1 1 11 11 VAL CB C 13 32.488 0.12 . . . . . . 91 VAL CB . 11565 1 28 . 1 1 11 11 VAL N N 15 120.697 0.15 . . . . . . 91 VAL N . 11565 1 29 . 1 1 12 12 LEU H H 1 8.381 0.03 . . . . . . 92 LEU H . 11565 1 30 . 1 1 12 12 LEU CA C 13 54.903 0.12 . . . . . . 92 LEU CA . 11565 1 31 . 1 1 12 12 LEU CB C 13 42.355 0.12 . . . . . . 92 LEU CB . 11565 1 32 . 1 1 12 12 LEU N N 15 125.989 0.15 . . . . . . 92 LEU N . 11565 1 33 . 1 1 13 13 GLN H H 1 8.421 0.03 . . . . . . 93 GLN H . 11565 1 34 . 1 1 13 13 GLN CA C 13 53.412 0.12 . . . . . . 93 GLN CA . 11565 1 35 . 1 1 13 13 GLN CB C 13 28.942 0.12 . . . . . . 93 GLN CB . 11565 1 36 . 1 1 13 13 GLN N N 15 122.798 0.15 . . . . . . 93 GLN N . 11565 1 37 . 1 1 14 14 PRO CA C 13 63.373 0.12 . . . . . . 94 PRO CA . 11565 1 38 . 1 1 14 14 PRO CB C 13 32.320 0.12 . . . . . . 94 PRO CB . 11565 1 39 . 1 1 15 15 LYS H H 1 8.519 0.03 . . . . . . 95 LYS H . 11565 1 40 . 1 1 15 15 LYS CA C 13 56.400 0.12 . . . . . . 95 LYS CA . 11565 1 41 . 1 1 15 15 LYS CB C 13 32.458 0.12 . . . . . . 95 LYS CB . 11565 1 42 . 1 1 15 15 LYS N N 15 121.594 0.15 . . . . . . 95 LYS N . 11565 1 43 . 1 1 16 16 LEU H H 1 8.324 0.03 . . . . . . 96 LEU H . 11565 1 44 . 1 1 16 16 LEU CA C 13 55.388 0.12 . . . . . . 96 LEU CA . 11565 1 45 . 1 1 16 16 LEU CB C 13 42.371 0.12 . . . . . . 96 LEU CB . 11565 1 46 . 1 1 16 16 LEU N N 15 123.547 0.15 . . . . . . 96 LEU N . 11565 1 47 . 1 1 17 17 GLN H H 1 8.466 0.03 . . . . . . 97 GLN H . 11565 1 48 . 1 1 17 17 GLN CA C 13 55.609 0.12 . . . . . . 97 GLN CA . 11565 1 49 . 1 1 17 17 GLN CB C 13 29.409 0.12 . . . . . . 97 GLN CB . 11565 1 50 . 1 1 17 17 GLN N N 15 121.688 0.15 . . . . . . 97 GLN N . 11565 1 51 . 1 1 18 18 GLN H H 1 8.499 0.03 . . . . . . 98 GLN H . 11565 1 52 . 1 1 18 18 GLN CA C 13 55.850 0.12 . . . . . . 98 GLN CA . 11565 1 53 . 1 1 18 18 GLN CB C 13 29.433 0.12 . . . . . . 98 GLN CB . 11565 1 54 . 1 1 18 18 GLN N N 15 122.277 0.15 . . . . . . 98 GLN N . 11565 1 55 . 1 1 19 19 ARG H H 1 8.532 0.03 . . . . . . 99 ARG H . 11565 1 56 . 1 1 19 19 ARG CA C 13 56.247 0.12 . . . . . . 99 ARG CA . 11565 1 57 . 1 1 19 19 ARG CB C 13 30.816 0.12 . . . . . . 99 ARG CB . 11565 1 58 . 1 1 19 19 ARG N N 15 123.195 0.15 . . . . . . 99 ARG N . 11565 1 59 . 1 1 20 20 ARG H H 1 8.573 0.03 . . . . . . 100 ARG H . 11565 1 60 . 1 1 20 20 ARG CA C 13 56.032 0.12 . . . . . . 100 ARG CA . 11565 1 61 . 1 1 20 20 ARG CB C 13 30.879 0.12 . . . . . . 100 ARG CB . 11565 1 62 . 1 1 20 20 ARG N N 15 123.157 0.15 . . . . . . 100 ARG N . 11565 1 63 . 1 1 21 21 THR H H 1 8.464 0.03 . . . . . . 101 THR H . 11565 1 64 . 1 1 21 21 THR CA C 13 61.879 0.12 . . . . . . 101 THR CA . 11565 1 65 . 1 1 21 21 THR CB C 13 70.323 0.12 . . . . . . 101 THR CB . 11565 1 66 . 1 1 21 21 THR N N 15 115.465 0.15 . . . . . . 101 THR N . 11565 1 67 . 1 1 22 22 ARG H H 1 8.594 0.03 . . . . . . 102 ARG H . 11565 1 68 . 1 1 22 22 ARG CA C 13 57.408 0.12 . . . . . . 102 ARG CA . 11565 1 69 . 1 1 22 22 ARG CB C 13 30.429 0.12 . . . . . . 102 ARG CB . 11565 1 70 . 1 1 22 22 ARG N N 15 122.364 0.15 . . . . . . 102 ARG N . 11565 1 71 . 1 1 23 23 GLU H H 1 8.623 0.03 . . . . . . 103 GLU H . 11565 1 72 . 1 1 23 23 GLU CA C 13 57.845 0.12 . . . . . . 103 GLU CA . 11565 1 73 . 1 1 23 23 GLU CB C 13 29.855 0.12 . . . . . . 103 GLU CB . 11565 1 74 . 1 1 23 23 GLU N N 15 120.700 0.15 . . . . . . 103 GLU N . 11565 1 75 . 1 1 24 24 GLU H H 1 8.317 0.03 . . . . . . 104 GLU H . 11565 1 76 . 1 1 24 24 GLU CA C 13 57.398 0.12 . . . . . . 104 GLU CA . 11565 1 77 . 1 1 24 24 GLU CB C 13 30.124 0.12 . . . . . . 104 GLU CB . 11565 1 78 . 1 1 24 24 GLU N N 15 121.563 0.15 . . . . . . 104 GLU N . 11565 1 79 . 1 1 25 25 LEU H H 1 8.234 0.03 . . . . . . 105 LEU H . 11565 1 80 . 1 1 25 25 LEU CA C 13 55.910 0.12 . . . . . . 105 LEU CA . 11565 1 81 . 1 1 25 25 LEU CB C 13 41.919 0.12 . . . . . . 105 LEU CB . 11565 1 82 . 1 1 25 25 LEU N N 15 122.427 0.15 . . . . . . 105 LEU N . 11565 1 83 . 1 1 26 26 VAL H H 1 8.192 0.03 . . . . . . 106 VAL H . 11565 1 84 . 1 1 26 26 VAL CA C 13 63.375 0.12 . . . . . . 106 VAL CA . 11565 1 85 . 1 1 26 26 VAL CB C 13 32.399 0.12 . . . . . . 106 VAL CB . 11565 1 86 . 1 1 26 26 VAL N N 15 120.871 0.15 . . . . . . 106 VAL N . 11565 1 87 . 1 1 27 27 SER H H 1 8.347 0.03 . . . . . . 107 SER H . 11565 1 88 . 1 1 27 27 SER CA C 13 58.916 0.12 . . . . . . 107 SER CA . 11565 1 89 . 1 1 27 27 SER CB C 13 63.398 0.12 . . . . . . 107 SER CB . 11565 1 90 . 1 1 27 27 SER N N 15 118.845 0.15 . . . . . . 107 SER N . 11565 1 91 . 1 1 28 28 GLN H H 1 8.317 0.03 . . . . . . 108 GLN H . 11565 1 92 . 1 1 28 28 GLN CA C 13 55.928 0.12 . . . . . . 108 GLN CA . 11565 1 93 . 1 1 28 28 GLN CB C 13 29.425 0.12 . . . . . . 108 GLN CB . 11565 1 94 . 1 1 28 28 GLN N N 15 121.563 0.15 . . . . . . 108 GLN N . 11565 1 95 . 1 1 29 29 GLY H H 1 8.329 0.03 . . . . . . 109 GLY H . 11565 1 96 . 1 1 29 29 GLY CA C 13 45.387 0.12 . . . . . . 109 GLY CA . 11565 1 97 . 1 1 29 29 GLY N N 15 109.439 0.15 . . . . . . 109 GLY N . 11565 1 98 . 1 1 30 30 ILE H H 1 8.035 0.03 . . . . . . 110 ILE H . 11565 1 99 . 1 1 30 30 ILE CA C 13 60.842 0.12 . . . . . . 110 ILE CA . 11565 1 100 . 1 1 30 30 ILE CB C 13 38.356 0.12 . . . . . . 110 ILE CB . 11565 1 101 . 1 1 30 30 ILE N N 15 120.154 0.15 . . . . . . 110 ILE N . 11565 1 102 . 1 1 31 31 MET H H 1 8.428 0.03 . . . . . . 111 MET H . 11565 1 103 . 1 1 31 31 MET CA C 13 52.832 0.12 . . . . . . 111 MET CA . 11565 1 104 . 1 1 31 31 MET CB C 13 32.327 0.12 . . . . . . 111 MET CB . 11565 1 105 . 1 1 31 31 MET N N 15 126.010 0.15 . . . . . . 111 MET N . 11565 1 106 . 1 1 33 33 PRO CA C 13 62.797 0.12 . . . . . . 113 PRO CA . 11565 1 107 . 1 1 33 33 PRO CB C 13 31.826 0.12 . . . . . . 113 PRO CB . 11565 1 108 . 1 1 34 34 LEU H H 1 8.421 0.03 . . . . . . 114 LEU H . 11565 1 109 . 1 1 34 34 LEU CA C 13 55.364 0.12 . . . . . . 114 LEU CA . 11565 1 110 . 1 1 34 34 LEU CB C 13 42.386 0.12 . . . . . . 114 LEU CB . 11565 1 111 . 1 1 34 34 LEU N N 15 122.798 0.15 . . . . . . 114 LEU N . 11565 1 112 . 1 1 35 35 LYS H H 1 8.418 0.03 . . . . . . 115 LYS H . 11565 1 113 . 1 1 35 35 LYS CA C 13 55.894 0.12 . . . . . . 115 LYS CA . 11565 1 114 . 1 1 35 35 LYS CB C 13 33.316 0.12 . . . . . . 115 LYS CB . 11565 1 115 . 1 1 35 35 LYS N N 15 123.268 0.15 . . . . . . 115 LYS N . 11565 1 116 . 1 1 36 36 SER H H 1 8.084 0.03 . . . . . . 116 SER H . 11565 1 117 . 1 1 36 36 SER CA C 13 59.902 0.12 . . . . . . 116 SER CA . 11565 1 118 . 1 1 36 36 SER CB C 13 64.849 0.12 . . . . . . 116 SER CB . 11565 1 119 . 1 1 36 36 SER N N 15 123.736 0.15 . . . . . . 116 SER N . 11565 1 stop_ save_