################################### # 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 51568 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name L3E_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' . . . 51568 1 2 '3D HN(CA)CO' . . . 51568 1 3 '3D HN(CO)CA' . . . 51568 1 4 '3D HNCA' . . . 51568 1 5 '3D HN(CO)CACB' . . . 51568 1 6 '2D CACO' . . . 51568 1 7 '2D CON' . . . 51568 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 . . 51568 1 2 $software_2 . . 51568 1 3 $software_3 . . 51568 1 4 $software_4 . . 51568 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 13 177.514 0.008 . 1 . . . . . 51 PRO C . 51568 1 2 . 1 . 1 3 3 PRO CA C 13 63.331 0.006 . 1 . . . . . 51 PRO CA . 51568 1 3 . 1 . 1 4 4 GLY H H 1 8.695 0.002 . 1 . . . . . 52 GLY H . 51568 1 4 . 1 . 1 4 4 GLY C C 13 174.193 0.019 . 1 . . . . . 52 GLY C . 51568 1 5 . 1 . 1 4 4 GLY CA C 13 45.213 0.068 . 1 . . . . . 52 GLY CA . 51568 1 6 . 1 . 1 4 4 GLY N N 15 110.164 0.007 . 1 . . . . . 52 GLY N . 51568 1 7 . 1 . 1 5 5 ALA H H 1 8.346 0.000 . 1 . . . . . 53 ALA H . 51568 1 8 . 1 . 1 5 5 ALA C C 13 178.525 0.003 . 1 . . . . . 53 ALA C . 51568 1 9 . 1 . 1 5 5 ALA CA C 13 53.131 0.000 . 1 . . . . . 53 ALA CA . 51568 1 10 . 1 . 1 5 5 ALA N N 15 123.845 0.021 . 1 . . . . . 53 ALA N . 51568 1 11 . 1 . 1 6 6 SER H H 1 8.475 0.000 . 1 . . . . . 54 SER H . 51568 1 12 . 1 . 1 6 6 SER C C 13 175.159 0.004 . 1 . . . . . 54 SER C . 51568 1 13 . 1 . 1 6 6 SER CA C 13 58.935 0.000 . 1 . . . . . 54 SER CA . 51568 1 14 . 1 . 1 6 6 SER N N 15 115.158 0.011 . 1 . . . . . 54 SER N . 51568 1 15 . 1 . 1 7 7 LEU H H 1 8.326 0.000 . 1 . . . . . 55 LEU H . 51568 1 16 . 1 . 1 7 7 LEU C C 13 177.978 0.004 . 1 . . . . . 55 LEU C . 51568 1 17 . 1 . 1 7 7 LEU CA C 13 56.134 0.000 . 1 . . . . . 55 LEU CA . 51568 1 18 . 1 . 1 7 7 LEU N N 15 124.922 0.009 . 1 . . . . . 55 LEU N . 51568 1 19 . 1 . 1 8 8 LEU H H 1 8.127 0.000 . 1 . . . . . 56 LEU H . 51568 1 20 . 1 . 1 8 8 LEU C C 13 178.324 0.000 . 1 . . . . . 56 LEU C . 51568 1 21 . 1 . 1 8 8 LEU CA C 13 56.282 0.000 . 1 . . . . . 56 LEU CA . 51568 1 22 . 1 . 1 8 8 LEU N N 15 121.340 0.009 . 1 . . . . . 56 LEU N . 51568 1 23 . 1 . 1 9 9 LEU H H 1 8.085 0.000 . 1 . . . . . 57 LEU H . 51568 1 24 . 1 . 1 9 9 LEU C C 13 178.594 0.002 . 1 . . . . . 57 LEU C . 51568 1 25 . 1 . 1 9 9 LEU CA C 13 56.601 0.000 . 1 . . . . . 57 LEU CA . 51568 1 26 . 1 . 1 9 9 LEU N N 15 121.645 0.000 . 1 . . . . . 57 LEU N . 51568 1 27 . 1 . 1 10 10 GLU H H 1 8.336 0.000 . 1 . . . . . 58 GLU H . 51568 1 28 . 1 . 1 10 10 GLU C C 13 178.120 0.002 . 1 . . . . . 58 GLU C . 51568 1 29 . 1 . 1 10 10 GLU CA C 13 58.221 0.000 . 1 . . . . . 58 GLU CA . 51568 1 30 . 1 . 1 10 10 GLU N N 15 120.496 0.030 . 1 . . . . . 58 GLU N . 51568 1 31 . 1 . 1 11 11 GLN H H 1 8.351 0.000 . 1 . . . . . 59 GLN H . 51568 1 32 . 1 . 1 11 11 GLN C C 13 177.699 0.000 . 1 . . . . . 59 GLN C . 51568 1 33 . 1 . 1 11 11 GLN CA C 13 57.548 0.000 . 1 . . . . . 59 GLN CA . 51568 1 34 . 1 . 1 11 11 GLN N N 15 120.069 0.003 . 1 . . . . . 59 GLN N . 51568 1 35 . 1 . 1 12 12 GLN H H 1 8.406 0.000 . 1 . . . . . 60 GLN H . 51568 1 36 . 1 . 1 12 12 GLN C C 13 177.691 0.000 . 1 . . . . . 60 GLN C . 51568 1 37 . 1 . 1 12 12 GLN CA C 13 57.534 0.000 . 1 . . . . . 60 GLN CA . 51568 1 38 . 1 . 1 12 12 GLN N N 15 120.644 0.007 . 1 . . . . . 60 GLN N . 51568 1 39 . 1 . 1 13 13 GLN H H 1 8.444 0.000 . 1 . . . . . 61 GLN H . 51568 1 40 . 1 . 1 13 13 GLN C C 13 177.562 0.003 . 1 . . . . . 61 GLN C . 51568 1 41 . 1 . 1 13 13 GLN CA C 13 57.467 0.000 . 1 . . . . . 61 GLN CA . 51568 1 42 . 1 . 1 13 13 GLN N N 15 120.511 0.045 . 1 . . . . . 61 GLN N . 51568 1 43 . 1 . 1 14 14 GLN H H 1 8.363 0.000 . 1 . . . . . 62 GLN H . 51568 1 44 . 1 . 1 14 14 GLN C C 13 177.468 0.001 . 1 . . . . . 62 GLN C . 51568 1 45 . 1 . 1 14 14 GLN CA C 13 57.431 0.000 . 1 . . . . . 62 GLN CA . 51568 1 46 . 1 . 1 14 14 GLN N N 15 120.595 0.006 . 1 . . . . . 62 GLN N . 51568 1 47 . 1 . 1 15 15 GLN H H 1 8.354 0.000 . 1 . . . . . 63 GLN H . 51568 1 48 . 1 . 1 15 15 GLN C C 13 177.386 0.003 . 1 . . . . . 63 GLN C . 51568 1 49 . 1 . 1 15 15 GLN CA C 13 57.385 0.000 . 1 . . . . . 63 GLN CA . 51568 1 50 . 1 . 1 15 15 GLN N N 15 120.539 0.011 . 1 . . . . . 63 GLN N . 51568 1 51 . 1 . 1 16 16 GLN H H 1 8.357 0.000 . 1 . . . . . 64 GLN H . 51568 1 52 . 1 . 1 16 16 GLN C C 13 177.327 0.000 . 1 . . . . . 64 GLN C . 51568 1 53 . 1 . 1 16 16 GLN CA C 13 57.304 0.000 . 1 . . . . . 64 GLN CA . 51568 1 54 . 1 . 1 16 16 GLN N N 15 120.545 0.007 . 1 . . . . . 64 GLN N . 51568 1 55 . 1 . 1 17 17 GLN H H 1 8.363 0.000 . 1 . . . . . 65 GLN H . 51568 1 56 . 1 . 1 17 17 GLN C C 13 177.260 0.000 . 1 . . . . . 65 GLN C . 51568 1 57 . 1 . 1 17 17 GLN CA C 13 57.256 0.000 . 1 . . . . . 65 GLN CA . 51568 1 58 . 1 . 1 17 17 GLN N N 15 120.563 0.007 . 1 . . . . . 65 GLN N . 51568 1 59 . 1 . 1 18 18 GLN H H 1 8.375 0.000 . 1 . . . . . 66 GLN H . 51568 1 60 . 1 . 1 18 18 GLN C C 13 177.197 0.000 . 1 . . . . . 66 GLN C . 51568 1 61 . 1 . 1 18 18 GLN CA C 13 57.121 0.000 . 1 . . . . . 66 GLN CA . 51568 1 62 . 1 . 1 18 18 GLN N N 15 120.601 0.007 . 1 . . . . . 66 GLN N . 51568 1 63 . 1 . 1 19 19 GLN H H 1 8.383 0.000 . 1 . . . . . 67 GLN H . 51568 1 64 . 1 . 1 19 19 GLN C C 13 177.096 0.002 . 1 . . . . . 67 GLN C . 51568 1 65 . 1 . 1 19 19 GLN CA C 13 57.027 0.000 . 1 . . . . . 67 GLN CA . 51568 1 66 . 1 . 1 19 19 GLN N N 15 120.639 0.011 . 1 . . . . . 67 GLN N . 51568 1 67 . 1 . 1 20 20 GLN H H 1 8.388 0.000 . 1 . . . . . 68 GLN H . 51568 1 68 . 1 . 1 20 20 GLN C C 13 177.012 0.003 . 1 . . . . . 68 GLN C . 51568 1 69 . 1 . 1 20 20 GLN CA C 13 56.944 0.000 . 1 . . . . . 68 GLN CA . 51568 1 70 . 1 . 1 20 20 GLN N N 15 120.649 0.007 . 1 . . . . . 68 GLN N . 51568 1 71 . 1 . 1 21 21 GLN H H 1 8.399 0.000 . 1 . . . . . 69 GLN H . 51568 1 72 . 1 . 1 21 21 GLN C C 13 176.901 0.002 . 1 . . . . . 69 GLN C . 51568 1 73 . 1 . 1 21 21 GLN CA C 13 56.812 0.000 . 1 . . . . . 69 GLN CA . 51568 1 74 . 1 . 1 21 21 GLN N N 15 120.694 0.003 . 1 . . . . . 69 GLN N . 51568 1 75 . 1 . 1 22 22 GLN H H 1 8.412 0.000 . 1 . . . . . 70 GLN H . 51568 1 76 . 1 . 1 22 22 GLN C C 13 176.789 0.003 . 1 . . . . . 70 GLN C . 51568 1 77 . 1 . 1 22 22 GLN CA C 13 56.685 0.000 . 1 . . . . . 70 GLN CA . 51568 1 78 . 1 . 1 22 22 GLN N N 15 120.755 0.003 . 1 . . . . . 70 GLN N . 51568 1 79 . 1 . 1 23 23 GLN H H 1 8.423 0.000 . 1 . . . . . 71 GLN H . 51568 1 80 . 1 . 1 23 23 GLN C C 13 176.636 0.006 . 1 . . . . . 71 GLN C . 51568 1 81 . 1 . 1 23 23 GLN CA C 13 56.487 0.000 . 1 . . . . . 71 GLN CA . 51568 1 82 . 1 . 1 23 23 GLN N N 15 120.799 0.003 . 1 . . . . . 71 GLN N . 51568 1 83 . 1 . 1 24 24 GLN H H 1 8.433 0.000 . 1 . . . . . 72 GLN H . 51568 1 84 . 1 . 1 24 24 GLN C C 13 176.369 0.004 . 1 . . . . . 72 GLN C . 51568 1 85 . 1 . 1 24 24 GLN CA C 13 56.250 0.000 . 1 . . . . . 72 GLN CA . 51568 1 86 . 1 . 1 24 24 GLN N N 15 120.916 0.004 . 1 . . . . . 72 GLN N . 51568 1 87 . 1 . 1 25 25 GLN H H 1 8.439 0.000 . 1 . . . . . 73 GLN H . 51568 1 88 . 1 . 1 25 25 GLN C C 13 176.088 0.002 . 1 . . . . . 73 GLN C . 51568 1 89 . 1 . 1 25 25 GLN CA C 13 55.981 0.000 . 1 . . . . . 73 GLN CA . 51568 1 90 . 1 . 1 25 25 GLN N N 15 121.071 0.023 . 1 . . . . . 73 GLN N . 51568 1 91 . 1 . 1 26 26 GLN H H 1 8.450 0.000 . 1 . . . . . 74 GLN H . 51568 1 92 . 1 . 1 26 26 GLN C C 13 175.838 0.008 . 1 . . . . . 74 GLN C . 51568 1 93 . 1 . 1 26 26 GLN CA C 13 55.777 0.000 . 1 . . . . . 74 GLN CA . 51568 1 94 . 1 . 1 26 26 GLN N N 15 121.684 0.001 . 1 . . . . . 74 GLN N . 51568 1 95 . 1 . 1 27 27 LYS H H 1 8.427 0.000 . 1 . . . . . 75 LYS H . 51568 1 96 . 1 . 1 27 27 LYS C C 13 175.992 0.005 . 1 . . . . . 75 LYS C . 51568 1 97 . 1 . 1 27 27 LYS CA C 13 56.333 0.000 . 1 . . . . . 75 LYS CA . 51568 1 98 . 1 . 1 27 27 LYS N N 15 123.659 0.007 . 1 . . . . . 75 LYS N . 51568 1 99 . 1 . 1 28 28 LYS H H 1 8.415 0.000 . 1 . . . . . 76 LYS H . 51568 1 100 . 1 . 1 28 28 LYS C C 13 175.168 0.004 . 1 . . . . . 76 LYS C . 51568 1 101 . 1 . 1 28 28 LYS CA C 13 56.053 0.000 . 1 . . . . . 76 LYS CA . 51568 1 102 . 1 . 1 28 28 LYS N N 15 123.850 0.027 . 1 . . . . . 76 LYS N . 51568 1 103 . 1 . 1 29 29 TYR H H 1 7.877 0.000 . 1 . . . . . 77 TYR H . 51568 1 104 . 1 . 1 29 29 TYR C C 13 180.451 0.000 . 1 . . . . . 77 TYR C . 51568 1 105 . 1 . 1 29 29 TYR CA C 13 59.162 0.000 . 1 . . . . . 77 TYR CA . 51568 1 106 . 1 . 1 29 29 TYR N N 15 126.421 0.003 . 1 . . . . . 77 TYR N . 51568 1 stop_ save_