################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51573 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name L3M_chemshifts _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 $chem_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 '3D HNCO' . . . 51573 1 2 '3D HN(CA)CO' . . . 51573 1 3 '3D HN(CO)CA' . . . 51573 1 4 '3D HNCA' . . . 51573 1 5 '3D HN(CO)CACB' . . . 51573 1 6 '2D CACO' . . . 51573 1 7 '2D CON' . . . 51573 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51573 1 2 $software_2 . . 51573 1 3 $software_3 . . 51573 1 4 $software_4 . . 51573 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 PRO C C 13 177.481 0.000 . 1 . . . . . 51 PRO C . 51573 1 2 . 1 . 1 3 3 PRO CA C 13 63.304 0.000 . 1 . . . . . 51 PRO CA . 51573 1 3 . 1 . 1 4 4 GLY H H 1 8.687 0.000 . 1 . . . . . 52 GLY H . 51573 1 4 . 1 . 1 4 4 GLY C C 13 174.146 0.013 . 1 . . . . . 52 GLY C . 51573 1 5 . 1 . 1 4 4 GLY CA C 13 45.170 0.027 . 1 . . . . . 52 GLY CA . 51573 1 6 . 1 . 1 4 4 GLY N N 15 109.958 0.000 . 1 . . . . . 52 GLY N . 51573 1 7 . 1 . 1 5 5 ALA H H 1 8.340 0.000 . 1 . . . . . 53 ALA H . 51573 1 8 . 1 . 1 5 5 ALA C C 13 178.550 0.000 . 1 . . . . . 53 ALA C . 51573 1 9 . 1 . 1 5 5 ALA CA C 13 53.204 0.000 . 1 . . . . . 53 ALA CA . 51573 1 10 . 1 . 1 5 5 ALA N N 15 123.934 0.001 . 1 . . . . . 53 ALA N . 51573 1 11 . 1 . 1 6 6 SER H H 1 8.517 0.000 . 1 . . . . . 54 SER H . 51573 1 12 . 1 . 1 6 6 SER C C 13 175.360 0.000 . 1 . . . . . 54 SER C . 51573 1 13 . 1 . 1 6 6 SER CA C 13 59.062 0.000 . 1 . . . . . 54 SER CA . 51573 1 14 . 1 . 1 6 6 SER N N 15 115.219 0.000 . 1 . . . . . 54 SER N . 51573 1 15 . 1 . 1 7 7 LEU H H 1 8.336 0.000 . 1 . . . . . 55 LEU H . 51573 1 16 . 1 . 1 7 7 LEU C C 13 178.254 0.000 . 1 . . . . . 55 LEU C . 51573 1 17 . 1 . 1 7 7 LEU CA C 13 56.497 0.000 . 1 . . . . . 55 LEU CA . 51573 1 18 . 1 . 1 7 7 LEU N N 15 124.863 0.000 . 1 . . . . . 55 LEU N . 51573 1 19 . 1 . 1 8 8 LEU H H 1 8.075 0.000 . 1 . . . . . 56 LEU H . 51573 1 20 . 1 . 1 8 8 LEU C C 13 178.412 0.000 . 1 . . . . . 56 LEU C . 51573 1 21 . 1 . 1 8 8 LEU CA C 13 56.502 0.000 . 1 . . . . . 56 LEU CA . 51573 1 22 . 1 . 1 8 8 LEU N N 15 120.931 0.000 . 1 . . . . . 56 LEU N . 51573 1 23 . 1 . 1 9 9 LEU H H 1 8.007 0.000 . 1 . . . . . 57 LEU H . 51573 1 24 . 1 . 1 9 9 LEU C C 13 178.647 0.000 . 1 . . . . . 57 LEU C . 51573 1 25 . 1 . 1 9 9 LEU CA C 13 56.632 0.000 . 1 . . . . . 57 LEU CA . 51573 1 26 . 1 . 1 9 9 LEU N N 15 121.154 0.000 . 1 . . . . . 57 LEU N . 51573 1 27 . 1 . 1 10 10 MET H H 1 8.202 0.000 . 1 . . . . . 58 MET H . 51573 1 28 . 1 . 1 10 10 MET C C 13 177.917 0.000 . 1 . . . . . 58 MET C . 51573 1 29 . 1 . 1 10 10 MET CA C 13 57.285 0.000 . 1 . . . . . 58 MET CA . 51573 1 30 . 1 . 1 10 10 MET N N 15 119.666 0.000 . 1 . . . . . 58 MET N . 51573 1 31 . 1 . 1 11 11 GLN H H 1 8.376 0.000 . 1 . . . . . 59 GLN H . 51573 1 32 . 1 . 1 11 11 GLN C C 13 177.739 0.000 . 1 . . . . . 59 GLN C . 51573 1 33 . 1 . 1 11 11 GLN CA C 13 57.654 0.000 . 1 . . . . . 59 GLN CA . 51573 1 34 . 1 . 1 11 11 GLN N N 15 120.389 0.000 . 1 . . . . . 59 GLN N . 51573 1 35 . 1 . 1 12 12 GLN H H 1 8.415 0.000 . 1 . . . . . 60 GLN H . 51573 1 36 . 1 . 1 12 12 GLN C C 13 177.737 0.000 . 1 . . . . . 60 GLN C . 51573 1 37 . 1 . 1 12 12 GLN CA C 13 57.648 0.000 . 1 . . . . . 60 GLN CA . 51573 1 38 . 1 . 1 12 12 GLN N N 15 120.621 0.000 . 1 . . . . . 60 GLN N . 51573 1 39 . 1 . 1 13 13 GLN H H 1 8.452 0.000 . 1 . . . . . 61 GLN H . 51573 1 40 . 1 . 1 13 13 GLN C C 13 177.615 0.000 . 1 . . . . . 61 GLN C . 51573 1 41 . 1 . 1 13 13 GLN CA C 13 57.614 0.000 . 1 . . . . . 61 GLN CA . 51573 1 42 . 1 . 1 13 13 GLN N N 15 120.433 0.000 . 1 . . . . . 61 GLN N . 51573 1 43 . 1 . 1 14 14 GLN H H 1 8.372 0.000 . 1 . . . . . 62 GLN H . 51573 1 44 . 1 . 1 14 14 GLN C C 13 177.482 0.000 . 1 . . . . . 62 GLN C . 51573 1 45 . 1 . 1 14 14 GLN CA C 13 57.497 0.000 . 1 . . . . . 62 GLN CA . 51573 1 46 . 1 . 1 14 14 GLN N N 15 120.509 0.000 . 1 . . . . . 62 GLN N . 51573 1 47 . 1 . 1 15 15 GLN H H 1 8.350 0.000 . 1 . . . . . 63 GLN H . 51573 1 48 . 1 . 1 15 15 GLN C C 13 177.407 0.000 . 1 . . . . . 63 GLN C . 51573 1 49 . 1 . 1 15 15 GLN CA C 13 57.448 0.000 . 1 . . . . . 63 GLN CA . 51573 1 50 . 1 . 1 15 15 GLN N N 15 120.493 0.000 . 1 . . . . . 63 GLN N . 51573 1 51 . 1 . 1 16 16 GLN H H 1 8.363 0.000 . 1 . . . . . 64 GLN H . 51573 1 52 . 1 . 1 16 16 GLN C C 13 177.346 0.000 . 1 . . . . . 64 GLN C . 51573 1 53 . 1 . 1 16 16 GLN CA C 13 57.332 0.000 . 1 . . . . . 64 GLN CA . 51573 1 54 . 1 . 1 16 16 GLN N N 15 120.525 0.000 . 1 . . . . . 64 GLN N . 51573 1 55 . 1 . 1 17 17 GLN H H 1 8.372 0.000 . 1 . . . . . 65 GLN H . 51573 1 56 . 1 . 1 17 17 GLN C C 13 177.279 0.000 . 1 . . . . . 65 GLN C . 51573 1 57 . 1 . 1 17 17 GLN CA C 13 57.281 0.000 . 1 . . . . . 65 GLN CA . 51573 1 58 . 1 . 1 17 17 GLN N N 15 120.550 0.000 . 1 . . . . . 65 GLN N . 51573 1 59 . 1 . 1 18 18 GLN H H 1 8.380 0.000 . 1 . . . . . 66 GLN H . 51573 1 60 . 1 . 1 18 18 GLN C C 13 177.202 0.000 . 1 . . . . . 66 GLN C . 51573 1 61 . 1 . 1 18 18 GLN CA C 13 57.112 0.000 . 1 . . . . . 66 GLN CA . 51573 1 62 . 1 . 1 18 18 GLN N N 15 120.583 0.000 . 1 . . . . . 66 GLN N . 51573 1 63 . 1 . 1 19 19 GLN H H 1 8.385 0.000 . 1 . . . . . 67 GLN H . 51573 1 64 . 1 . 1 19 19 GLN C C 13 177.104 0.000 . 1 . . . . . 67 GLN C . 51573 1 65 . 1 . 1 19 19 GLN CA C 13 57.050 0.000 . 1 . . . . . 67 GLN CA . 51573 1 66 . 1 . 1 19 19 GLN N N 15 120.600 0.000 . 1 . . . . . 67 GLN N . 51573 1 67 . 1 . 1 20 20 GLN H H 1 8.395 0.000 . 1 . . . . . 68 GLN H . 51573 1 68 . 1 . 1 20 20 GLN C C 13 177.014 0.000 . 1 . . . . . 68 GLN C . 51573 1 69 . 1 . 1 20 20 GLN CA C 13 56.922 0.000 . 1 . . . . . 68 GLN CA . 51573 1 70 . 1 . 1 20 20 GLN N N 15 120.638 0.000 . 1 . . . . . 68 GLN N . 51573 1 71 . 1 . 1 21 21 GLN H H 1 8.400 0.000 . 1 . . . . . 69 GLN H . 51573 1 72 . 1 . 1 21 21 GLN C C 13 176.906 0.000 . 1 . . . . . 69 GLN C . 51573 1 73 . 1 . 1 21 21 GLN CA C 13 56.763 0.000 . 1 . . . . . 69 GLN CA . 51573 1 74 . 1 . 1 21 21 GLN N N 15 120.662 0.000 . 1 . . . . . 69 GLN N . 51573 1 75 . 1 . 1 22 22 GLN H H 1 8.411 0.000 . 1 . . . . . 70 GLN H . 51573 1 76 . 1 . 1 22 22 GLN C C 13 176.795 0.000 . 1 . . . . . 70 GLN C . 51573 1 77 . 1 . 1 22 22 GLN CA C 13 56.619 0.000 . 1 . . . . . 70 GLN CA . 51573 1 78 . 1 . 1 22 22 GLN N N 15 120.723 0.000 . 1 . . . . . 70 GLN N . 51573 1 79 . 1 . 1 23 23 GLN H H 1 8.425 0.000 . 1 . . . . . 71 GLN H . 51573 1 80 . 1 . 1 23 23 GLN C C 13 176.646 0.000 . 1 . . . . . 71 GLN C . 51573 1 81 . 1 . 1 23 23 GLN CA C 13 56.515 0.000 . 1 . . . . . 71 GLN CA . 51573 1 82 . 1 . 1 23 23 GLN N N 15 120.774 0.000 . 1 . . . . . 71 GLN N . 51573 1 83 . 1 . 1 24 24 GLN H H 1 8.435 0.000 . 1 . . . . . 72 GLN H . 51573 1 84 . 1 . 1 24 24 GLN C C 13 176.377 0.000 . 1 . . . . . 72 GLN C . 51573 1 85 . 1 . 1 24 24 GLN CA C 13 56.274 0.000 . 1 . . . . . 72 GLN CA . 51573 1 86 . 1 . 1 24 24 GLN N N 15 120.879 0.000 . 1 . . . . . 72 GLN N . 51573 1 87 . 1 . 1 25 25 GLN H H 1 8.441 0.000 . 1 . . . . . 73 GLN H . 51573 1 88 . 1 . 1 25 25 GLN C C 13 176.086 0.000 . 1 . . . . . 73 GLN C . 51573 1 89 . 1 . 1 25 25 GLN CA C 13 56.012 0.000 . 1 . . . . . 73 GLN CA . 51573 1 90 . 1 . 1 25 25 GLN N N 15 121.055 0.000 . 1 . . . . . 73 GLN N . 51573 1 91 . 1 . 1 26 26 GLN H H 1 8.451 0.000 . 1 . . . . . 74 GLN H . 51573 1 92 . 1 . 1 26 26 GLN C C 13 175.855 0.017 . 1 . . . . . 74 GLN C . 51573 1 93 . 1 . 1 26 26 GLN CA C 13 55.809 0.000 . 1 . . . . . 74 GLN CA . 51573 1 94 . 1 . 1 26 26 GLN N N 15 121.638 0.000 . 1 . . . . . 74 GLN N . 51573 1 95 . 1 . 1 27 27 LYS H H 1 8.431 0.000 . 1 . . . . . 75 LYS H . 51573 1 96 . 1 . 1 27 27 LYS C C 13 175.997 0.000 . 1 . . . . . 75 LYS C . 51573 1 97 . 1 . 1 27 27 LYS CA C 13 56.348 0.000 . 1 . . . . . 75 LYS CA . 51573 1 98 . 1 . 1 27 27 LYS N N 15 123.617 0.002 . 1 . . . . . 75 LYS N . 51573 1 99 . 1 . 1 28 28 LYS H H 1 8.419 0.000 . 1 . . . . . 76 LYS H . 51573 1 100 . 1 . 1 28 28 LYS C C 13 175.185 0.014 . 1 . . . . . 76 LYS C . 51573 1 101 . 1 . 1 28 28 LYS CA C 13 56.071 0.012 . 1 . . . . . 76 LYS CA . 51573 1 102 . 1 . 1 28 28 LYS N N 15 123.806 0.000 . 1 . . . . . 76 LYS N . 51573 1 103 . 1 . 1 29 29 TYR H H 1 7.883 0.000 . 1 . . . . . 77 TYR H . 51573 1 104 . 1 . 1 29 29 TYR C C 13 180.454 0.006 . 1 . . . . . 77 TYR C . 51573 1 105 . 1 . 1 29 29 TYR CA C 13 59.181 0.000 . 1 . . . . . 77 TYR CA . 51573 1 106 . 1 . 1 29 29 TYR N N 15 126.391 0.003 . 1 . . . . . 77 TYR N . 51573 1 stop_ save_