################################### # 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 51580 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Q1E_pH74 _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' . . . 51580 1 2 '3D HN(CA)CO' . . . 51580 1 3 '3D HN(CO)CA' . . . 51580 1 4 '3D HNCA' . . . 51580 1 5 '3D HN(CO)CACB' . . . 51580 1 6 '2D CACO' . . . 51580 1 7 '2D CON' . . . 51580 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 . . 51580 1 2 $software_2 . . 51580 1 3 $software_3 . . 51580 1 4 $software_4 . . 51580 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 13 177.480 0.000 . 1 . . . . . 51 PRO C . 51580 1 2 . 1 . 1 3 3 PRO CA C 13 63.336 0.000 . 1 . . . . . 51 PRO CA . 51580 1 3 . 1 . 1 3 3 PRO CB C 13 32.116 0.000 . 1 . . . . . 51 PRO CB . 51580 1 4 . 1 . 1 4 4 GLY H H 1 8.668 0.002 . 1 . . . . . 52 GLY H . 51580 1 5 . 1 . 1 4 4 GLY C C 13 174.078 0.000 . 1 . . . . . 52 GLY C . 51580 1 6 . 1 . 1 4 4 GLY CA C 13 45.132 0.000 . 1 . . . . . 52 GLY CA . 51580 1 7 . 1 . 1 4 4 GLY N N 15 109.929 0.005 . 1 . . . . . 52 GLY N . 51580 1 8 . 1 . 1 5 5 ALA H H 1 8.324 0.001 . 1 . . . . . 53 ALA H . 51580 1 9 . 1 . 1 5 5 ALA C C 13 178.395 0.000 . 1 . . . . . 53 ALA C . 51580 1 10 . 1 . 1 5 5 ALA CA C 13 53.032 0.000 . 1 . . . . . 53 ALA CA . 51580 1 11 . 1 . 1 5 5 ALA CB C 13 19.346 0.000 . 1 . . . . . 53 ALA CB . 51580 1 12 . 1 . 1 5 5 ALA N N 15 123.930 0.012 . 1 . . . . . 53 ALA N . 51580 1 13 . 1 . 1 6 6 SER H H 1 8.508 0.001 . 1 . . . . . 54 SER H . 51580 1 14 . 1 . 1 6 6 SER C C 13 175.167 0.000 . 1 . . . . . 54 SER C . 51580 1 15 . 1 . 1 6 6 SER CA C 13 58.734 0.000 . 1 . . . . . 54 SER CA . 51580 1 16 . 1 . 1 6 6 SER CB C 13 63.501 0.000 . 1 . . . . . 54 SER CB . 51580 1 17 . 1 . 1 6 6 SER N N 15 115.290 0.008 . 1 . . . . . 54 SER N . 51580 1 18 . 1 . 1 7 7 LEU H H 1 8.358 0.000 . 1 . . . . . 55 LEU H . 51580 1 19 . 1 . 1 7 7 LEU C C 13 178.051 0.000 . 1 . . . . . 55 LEU C . 51580 1 20 . 1 . 1 7 7 LEU CA C 13 56.103 0.000 . 1 . . . . . 55 LEU CA . 51580 1 21 . 1 . 1 7 7 LEU CB C 13 41.864 0.000 . 1 . . . . . 55 LEU CB . 51580 1 22 . 1 . 1 7 7 LEU N N 15 124.634 0.004 . 1 . . . . . 55 LEU N . 51580 1 23 . 1 . 1 8 8 LEU H H 1 8.142 0.000 . 1 . . . . . 56 LEU H . 51580 1 24 . 1 . 1 8 8 LEU C C 13 178.061 0.000 . 1 . . . . . 56 LEU C . 51580 1 25 . 1 . 1 8 8 LEU CA C 13 56.106 0.000 . 1 . . . . . 56 LEU CA . 51580 1 26 . 1 . 1 8 8 LEU CB C 13 41.975 0.000 . 1 . . . . . 56 LEU CB . 51580 1 27 . 1 . 1 8 8 LEU N N 15 121.614 0.005 . 1 . . . . . 56 LEU N . 51580 1 28 . 1 . 1 9 9 LEU H H 1 8.069 0.000 . 1 . . . . . 57 LEU H . 51580 1 29 . 1 . 1 9 9 LEU C C 13 178.389 0.000 . 1 . . . . . 57 LEU C . 51580 1 30 . 1 . 1 9 9 LEU CA C 13 56.257 0.000 . 1 . . . . . 57 LEU CA . 51580 1 31 . 1 . 1 9 9 LEU CB C 13 41.877 0.000 . 1 . . . . . 57 LEU CB . 51580 1 32 . 1 . 1 9 9 LEU N N 15 121.867 0.004 . 1 . . . . . 57 LEU N . 51580 1 33 . 1 . 1 10 10 LEU H H 1 8.146 0.000 . 1 . . . . . 58 LEU H . 51580 1 34 . 1 . 1 10 10 LEU C C 13 178.775 0.000 . 1 . . . . . 58 LEU C . 51580 1 35 . 1 . 1 10 10 LEU CA C 13 56.807 0.000 . 1 . . . . . 58 LEU CA . 51580 1 36 . 1 . 1 10 10 LEU CB C 13 41.883 0.000 . 1 . . . . . 58 LEU CB . 51580 1 37 . 1 . 1 10 10 LEU N N 15 121.562 0.005 . 1 . . . . . 58 LEU N . 51580 1 38 . 1 . 1 11 11 GLU H H 1 8.351 0.000 . 1 . . . . . 59 GLU H . 51580 1 39 . 1 . 1 11 11 GLU C C 13 178.191 0.000 . 1 . . . . . 59 GLU C . 51580 1 40 . 1 . 1 11 11 GLU CA C 13 58.314 0.000 . 1 . . . . . 59 GLU CA . 51580 1 41 . 1 . 1 11 11 GLU CB C 13 29.662 0.000 . 1 . . . . . 59 GLU CB . 51580 1 42 . 1 . 1 11 11 GLU N N 15 120.277 0.007 . 1 . . . . . 59 GLU N . 51580 1 43 . 1 . 1 12 12 GLN H H 1 8.298 0.000 . 1 . . . . . 60 GLN H . 51580 1 44 . 1 . 1 12 12 GLN HE21 H 1 7.604 0.001 . 1 . . . . . 60 GLN HE21 . 51580 1 45 . 1 . 1 12 12 GLN C C 13 177.798 0.000 . 1 . . . . . 60 GLN C . 51580 1 46 . 1 . 1 12 12 GLN CA C 13 57.680 0.043 . 1 . . . . . 60 GLN CA . 51580 1 47 . 1 . 1 12 12 GLN CB C 13 28.754 0.000 . 1 . . . . . 60 GLN CB . 51580 1 48 . 1 . 1 12 12 GLN N N 15 120.147 0.004 . 1 . . . . . 60 GLN N . 51580 1 49 . 1 . 1 12 12 GLN NE2 N 15 112.072 0.005 . 1 . . . . . 60 GLN NE2 . 51580 1 50 . 1 . 1 13 13 GLN H H 1 8.423 0.001 . 1 . . . . . 61 GLN H . 51580 1 51 . 1 . 1 13 13 GLN HE21 H 1 7.645 0.000 . 1 . . . . . 61 GLN HE21 . 51580 1 52 . 1 . 1 13 13 GLN C C 13 177.772 0.000 . 1 . . . . . 61 GLN C . 51580 1 53 . 1 . 1 13 13 GLN CA C 13 57.622 0.002 . 1 . . . . . 61 GLN CA . 51580 1 54 . 1 . 1 13 13 GLN CB C 13 28.746 0.000 . 1 . . . . . 61 GLN CB . 51580 1 55 . 1 . 1 13 13 GLN N N 15 120.409 0.004 . 1 . . . . . 61 GLN N . 51580 1 56 . 1 . 1 13 13 GLN NE2 N 15 112.326 0.006 . 1 . . . . . 61 GLN NE2 . 51580 1 57 . 1 . 1 14 14 GLN H H 1 8.407 0.001 . 1 . . . . . 62 GLN H . 51580 1 58 . 1 . 1 14 14 GLN HE21 H 1 7.616 0.000 . 1 . . . . . 62 GLN HE21 . 51580 1 59 . 1 . 1 14 14 GLN C C 13 177.600 0.000 . 1 . . . . . 62 GLN C . 51580 1 60 . 1 . 1 14 14 GLN CA C 13 57.495 0.001 . 1 . . . . . 62 GLN CA . 51580 1 61 . 1 . 1 14 14 GLN CB C 13 28.724 0.000 . 1 . . . . . 62 GLN CB . 51580 1 62 . 1 . 1 14 14 GLN N N 15 120.400 0.004 . 1 . . . . . 62 GLN N . 51580 1 63 . 1 . 1 14 14 GLN NE2 N 15 112.332 0.005 . 1 . . . . . 62 GLN NE2 . 51580 1 64 . 1 . 1 15 15 GLN H H 1 8.349 0.000 . 1 . . . . . 63 GLN H . 51580 1 65 . 1 . 1 15 15 GLN HE21 H 1 7.648 0.000 . 1 . . . . . 63 GLN HE21 . 51580 1 66 . 1 . 1 15 15 GLN C C 13 177.529 0.000 . 1 . . . . . 63 GLN C . 51580 1 67 . 1 . 1 15 15 GLN CA C 13 57.471 0.003 . 1 . . . . . 63 GLN CA . 51580 1 68 . 1 . 1 15 15 GLN CB C 13 28.742 0.000 . 1 . . . . . 63 GLN CB . 51580 1 69 . 1 . 1 15 15 GLN N N 15 120.455 0.005 . 1 . . . . . 63 GLN N . 51580 1 70 . 1 . 1 15 15 GLN NE2 N 15 112.500 0.004 . 1 . . . . . 63 GLN NE2 . 51580 1 71 . 1 . 1 16 16 GLN H H 1 8.346 0.000 . 1 . . . . . 64 GLN H . 51580 1 72 . 1 . 1 16 16 GLN HE21 H 1 7.627 0.000 . 1 . . . . . 64 GLN HE21 . 51580 1 73 . 1 . 1 16 16 GLN C C 13 177.403 0.000 . 1 . . . . . 64 GLN C . 51580 1 74 . 1 . 1 16 16 GLN CA C 13 57.413 0.005 . 1 . . . . . 64 GLN CA . 51580 1 75 . 1 . 1 16 16 GLN CB C 13 28.750 0.000 . 1 . . . . . 64 GLN CB . 51580 1 76 . 1 . 1 16 16 GLN N N 15 120.403 0.005 . 1 . . . . . 64 GLN N . 51580 1 77 . 1 . 1 16 16 GLN NE2 N 15 112.447 0.005 . 1 . . . . . 64 GLN NE2 . 51580 1 78 . 1 . 1 17 17 GLN H H 1 8.354 0.000 . 1 . . . . . 65 GLN H . 51580 1 79 . 1 . 1 17 17 GLN HE21 H 1 7.622 0.000 . 1 . . . . . 65 GLN HE21 . 51580 1 80 . 1 . 1 17 17 GLN C C 13 177.336 0.000 . 1 . . . . . 65 GLN C . 51580 1 81 . 1 . 1 17 17 GLN CA C 13 57.338 0.004 . 1 . . . . . 65 GLN CA . 51580 1 82 . 1 . 1 17 17 GLN CB C 13 28.766 0.000 . 1 . . . . . 65 GLN CB . 51580 1 83 . 1 . 1 17 17 GLN N N 15 120.463 0.005 . 1 . . . . . 65 GLN N . 51580 1 84 . 1 . 1 17 17 GLN NE2 N 15 112.459 0.004 . 1 . . . . . 65 GLN NE2 . 51580 1 85 . 1 . 1 18 18 GLN H H 1 8.368 0.000 . 1 . . . . . 66 GLN H . 51580 1 86 . 1 . 1 18 18 GLN HE21 H 1 7.623 0.000 . 1 . . . . . 66 GLN HE21 . 51580 1 87 . 1 . 1 18 18 GLN C C 13 177.269 0.000 . 1 . . . . . 66 GLN C . 51580 1 88 . 1 . 1 18 18 GLN CA C 13 57.284 0.000 . 1 . . . . . 66 GLN CA . 51580 1 89 . 1 . 1 18 18 GLN CB C 13 28.783 0.000 . 1 . . . . . 66 GLN CB . 51580 1 90 . 1 . 1 18 18 GLN N N 15 120.511 0.004 . 1 . . . . . 66 GLN N . 51580 1 91 . 1 . 1 18 18 GLN NE2 N 15 112.488 0.005 . 1 . . . . . 66 GLN NE2 . 51580 1 92 . 1 . 1 19 19 GLN H H 1 8.377 0.000 . 1 . . . . . 67 GLN H . 51580 1 93 . 1 . 1 19 19 GLN HE21 H 1 7.623 0.000 . 1 . . . . . 67 GLN HE21 . 51580 1 94 . 1 . 1 19 19 GLN C C 13 177.176 0.000 . 1 . . . . . 67 GLN C . 51580 1 95 . 1 . 1 19 19 GLN CA C 13 57.191 0.004 . 1 . . . . . 67 GLN CA . 51580 1 96 . 1 . 1 19 19 GLN CB C 13 28.791 0.000 . 1 . . . . . 67 GLN CB . 51580 1 97 . 1 . 1 19 19 GLN N N 15 120.544 0.005 . 1 . . . . . 67 GLN N . 51580 1 98 . 1 . 1 19 19 GLN NE2 N 15 112.530 0.005 . 1 . . . . . 67 GLN NE2 . 51580 1 99 . 1 . 1 20 20 GLN H H 1 8.383 0.000 . 1 . . . . . 68 GLN H . 51580 1 100 . 1 . 1 20 20 GLN HE21 H 1 7.626 0.000 . 1 . . . . . 68 GLN HE21 . 51580 1 101 . 1 . 1 20 20 GLN C C 13 177.074 0.000 . 1 . . . . . 68 GLN C . 51580 1 102 . 1 . 1 20 20 GLN CA C 13 56.979 0.000 . 1 . . . . . 68 GLN CA . 51580 1 103 . 1 . 1 20 20 GLN CB C 13 28.943 0.000 . 1 . . . . . 68 GLN CB . 51580 1 104 . 1 . 1 20 20 GLN N N 15 120.563 0.005 . 1 . . . . . 68 GLN N . 51580 1 105 . 1 . 1 20 20 GLN NE2 N 15 112.619 0.005 . 1 . . . . . 68 GLN NE2 . 51580 1 106 . 1 . 1 21 21 GLN H H 1 8.393 0.000 . 1 . . . . . 69 GLN H . 51580 1 107 . 1 . 1 21 21 GLN HE21 H 1 7.628 0.001 . 1 . . . . . 69 GLN HE21 . 51580 1 108 . 1 . 1 21 21 GLN C C 13 176.945 0.000 . 1 . . . . . 69 GLN C . 51580 1 109 . 1 . 1 21 21 GLN CA C 13 56.922 0.000 . 1 . . . . . 69 GLN CA . 51580 1 110 . 1 . 1 21 21 GLN CB C 13 28.969 0.000 . 1 . . . . . 69 GLN CB . 51580 1 111 . 1 . 1 21 21 GLN N N 15 120.630 0.004 . 1 . . . . . 69 GLN N . 51580 1 112 . 1 . 1 21 21 GLN NE2 N 15 112.672 0.005 . 1 . . . . . 69 GLN NE2 . 51580 1 113 . 1 . 1 22 22 GLN H H 1 8.405 0.000 . 1 . . . . . 70 GLN H . 51580 1 114 . 1 . 1 22 22 GLN HE21 H 1 7.629 0.001 . 1 . . . . . 70 GLN HE21 . 51580 1 115 . 1 . 1 22 22 GLN C C 13 176.832 0.000 . 1 . . . . . 70 GLN C . 51580 1 116 . 1 . 1 22 22 GLN CA C 13 56.759 0.001 . 1 . . . . . 70 GLN CA . 51580 1 117 . 1 . 1 22 22 GLN CB C 13 28.980 0.000 . 1 . . . . . 70 GLN CB . 51580 1 118 . 1 . 1 22 22 GLN N N 15 120.684 0.005 . 1 . . . . . 70 GLN N . 51580 1 119 . 1 . 1 22 22 GLN NE2 N 15 112.715 0.004 . 1 . . . . . 70 GLN NE2 . 51580 1 120 . 1 . 1 23 23 GLN H H 1 8.416 0.001 . 1 . . . . . 71 GLN H . 51580 1 121 . 1 . 1 23 23 GLN HE21 H 1 7.634 0.000 . 1 . . . . . 71 GLN HE21 . 51580 1 122 . 1 . 1 23 23 GLN C C 13 176.669 0.000 . 1 . . . . . 71 GLN C . 51580 1 123 . 1 . 1 23 23 GLN CA C 13 56.547 0.001 . 1 . . . . . 71 GLN CA . 51580 1 124 . 1 . 1 23 23 GLN CB C 13 29.079 0.000 . 1 . . . . . 71 GLN CB . 51580 1 125 . 1 . 1 23 23 GLN N N 15 120.718 0.004 . 1 . . . . . 71 GLN N . 51580 1 126 . 1 . 1 23 23 GLN NE2 N 15 112.788 0.004 . 1 . . . . . 71 GLN NE2 . 51580 1 127 . 1 . 1 24 24 GLN H H 1 8.426 0.000 . 1 . . . . . 72 GLN H . 51580 1 128 . 1 . 1 24 24 GLN HE21 H 1 7.640 0.000 . 1 . . . . . 72 GLN HE21 . 51580 1 129 . 1 . 1 24 24 GLN C C 13 176.393 0.000 . 1 . . . . . 72 GLN C . 51580 1 130 . 1 . 1 24 24 GLN CA C 13 56.282 0.001 . 1 . . . . . 72 GLN CA . 51580 1 131 . 1 . 1 24 24 GLN CB C 13 29.197 0.000 . 1 . . . . . 72 GLN CB . 51580 1 132 . 1 . 1 24 24 GLN N N 15 120.842 0.004 . 1 . . . . . 72 GLN N . 51580 1 133 . 1 . 1 24 24 GLN NE2 N 15 112.908 0.004 . 1 . . . . . 72 GLN NE2 . 51580 1 134 . 1 . 1 25 25 GLN H H 1 8.433 0.001 . 1 . . . . . 73 GLN H . 51580 1 135 . 1 . 1 25 25 GLN HE21 H 1 7.646 0.000 . 1 . . . . . 73 GLN HE21 . 51580 1 136 . 1 . 1 25 25 GLN C C 13 176.103 0.000 . 1 . . . . . 73 GLN C . 51580 1 137 . 1 . 1 25 25 GLN CA C 13 56.049 0.004 . 1 . . . . . 73 GLN CA . 51580 1 138 . 1 . 1 25 25 GLN CB C 13 29.358 0.000 . 1 . . . . . 73 GLN CB . 51580 1 139 . 1 . 1 25 25 GLN N N 15 121.025 0.004 . 1 . . . . . 73 GLN N . 51580 1 140 . 1 . 1 25 25 GLN NE2 N 15 112.985 0.004 . 1 . . . . . 73 GLN NE2 . 51580 1 141 . 1 . 1 26 26 GLN H H 1 8.446 0.000 . 1 . . . . . 74 GLN H . 51580 1 142 . 1 . 1 26 26 GLN HE21 H 1 7.659 0.000 . 1 . . . . . 74 GLN HE21 . 51580 1 143 . 1 . 1 26 26 GLN C C 13 175.855 0.000 . 1 . . . . . 74 GLN C . 51580 1 144 . 1 . 1 26 26 GLN CA C 13 55.868 0.001 . 1 . . . . . 74 GLN CA . 51580 1 145 . 1 . 1 26 26 GLN CB C 13 29.408 0.000 . 1 . . . . . 74 GLN CB . 51580 1 146 . 1 . 1 26 26 GLN N N 15 121.625 0.005 . 1 . . . . . 74 GLN N . 51580 1 147 . 1 . 1 26 26 GLN NE2 N 15 113.119 0.006 . 1 . . . . . 74 GLN NE2 . 51580 1 148 . 1 . 1 27 27 LYS H H 1 8.428 0.000 . 1 . . . . . 75 LYS H . 51580 1 149 . 1 . 1 27 27 LYS C C 13 176.012 0.000 . 1 . . . . . 75 LYS C . 51580 1 150 . 1 . 1 27 27 LYS CA C 13 56.322 0.000 . 1 . . . . . 75 LYS CA . 51580 1 151 . 1 . 1 27 27 LYS CB C 13 33.111 0.000 . 1 . . . . . 75 LYS CB . 51580 1 152 . 1 . 1 27 27 LYS N N 15 123.611 0.005 . 1 . . . . . 75 LYS N . 51580 1 153 . 1 . 1 28 28 LYS H H 1 8.417 0.001 . 1 . . . . . 76 LYS H . 51580 1 154 . 1 . 1 28 28 LYS C C 13 175.177 0.000 . 1 . . . . . 76 LYS C . 51580 1 155 . 1 . 1 28 28 LYS CA C 13 56.076 0.000 . 1 . . . . . 76 LYS CA . 51580 1 156 . 1 . 1 28 28 LYS CB C 13 33.257 0.000 . 1 . . . . . 76 LYS CB . 51580 1 157 . 1 . 1 28 28 LYS N N 15 123.807 0.005 . 1 . . . . . 76 LYS N . 51580 1 158 . 1 . 1 29 29 TYR H H 1 7.881 0.001 . 1 . . . . . 77 TYR H . 51580 1 159 . 1 . 1 29 29 TYR C C 13 173.462 0.000 . 1 . . . . . 77 TYR C . 51580 1 160 . 1 . 1 29 29 TYR N N 15 114.401 0.005 . 1 . . . . . 77 TYR N . 51580 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51580 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name Q1E_pH28 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 8 '3D HNCO' . . . 51580 2 9 '3D HN(CA)CO' . . . 51580 2 10 '3D HN(CO)CA' . . . 51580 2 11 '3D HNCA' . . . 51580 2 12 '3D HN(CO)CACB' . . . 51580 2 13 '2D CON' . . . 51580 2 14 '2D CACO' . . . 51580 2 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 . . 51580 2 2 $software_2 . . 51580 2 3 $software_3 . . 51580 2 4 $software_4 . . 51580 2 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 1 1 LYS C C 13 172.543 0.000 . 1 . . . . . 49 LYS C . 51580 2 2 . 1 . 1 1 1 LYS CA C 13 55.496 0.000 . 1 . . . . . 49 LYS CA . 51580 2 3 . 1 . 1 1 1 LYS CB C 13 33.292 0.000 . 1 . . . . . 49 LYS CB . 51580 2 4 . 1 . 1 2 2 LYS H H 1 8.916 0.001 . 1 . . . . . 50 LYS H . 51580 2 5 . 1 . 1 2 2 LYS C C 13 174.426 0.000 . 1 . . . . . 50 LYS C . 51580 2 6 . 1 . 1 2 2 LYS N N 15 125.743 0.001 . 1 . . . . . 50 LYS N . 51580 2 7 . 1 . 1 3 3 PRO C C 13 177.355 0.000 . 1 . . . . . 51 PRO C . 51580 2 8 . 1 . 1 3 3 PRO CA C 13 63.297 0.000 . 1 . . . . . 51 PRO CA . 51580 2 9 . 1 . 1 3 3 PRO CB C 13 32.242 0.000 . 1 . . . . . 51 PRO CB . 51580 2 10 . 1 . 1 4 4 GLY H H 1 8.600 0.001 . 1 . . . . . 52 GLY H . 51580 2 11 . 1 . 1 4 4 GLY C C 13 173.990 0.001 . 1 . . . . . 52 GLY C . 51580 2 12 . 1 . 1 4 4 GLY CA C 13 44.988 0.000 . 1 . . . . . 52 GLY CA . 51580 2 13 . 1 . 1 4 4 GLY N N 15 109.537 0.001 . 1 . . . . . 52 GLY N . 51580 2 14 . 1 . 1 5 5 ALA H H 1 8.358 0.001 . 1 . . . . . 53 ALA H . 51580 2 15 . 1 . 1 5 5 ALA C C 13 178.571 0.002 . 1 . . . . . 53 ALA C . 51580 2 16 . 1 . 1 5 5 ALA CA C 13 53.271 0.000 . 1 . . . . . 53 ALA CA . 51580 2 17 . 1 . 1 5 5 ALA CB C 13 19.253 0.000 . 1 . . . . . 53 ALA CB . 51580 2 18 . 1 . 1 5 5 ALA N N 15 123.807 0.001 . 1 . . . . . 53 ALA N . 51580 2 19 . 1 . 1 6 6 SER H H 1 8.483 0.001 . 1 . . . . . 54 SER H . 51580 2 20 . 1 . 1 6 6 SER C C 13 175.361 0.000 . 1 . . . . . 54 SER C . 51580 2 21 . 1 . 1 6 6 SER CA C 13 58.990 0.000 . 1 . . . . . 54 SER CA . 51580 2 22 . 1 . 1 6 6 SER CB C 13 63.335 0.000 . 1 . . . . . 54 SER CB . 51580 2 23 . 1 . 1 6 6 SER N N 15 115.161 0.000 . 1 . . . . . 54 SER N . 51580 2 24 . 1 . 1 7 7 LEU H H 1 8.321 0.001 . 1 . . . . . 55 LEU H . 51580 2 25 . 1 . 1 7 7 LEU C C 13 178.330 0.000 . 1 . . . . . 55 LEU C . 51580 2 26 . 1 . 1 7 7 LEU CA C 13 56.841 0.000 . 1 . . . . . 55 LEU CA . 51580 2 27 . 1 . 1 7 7 LEU CB C 13 41.721 0.000 . 1 . . . . . 55 LEU CB . 51580 2 28 . 1 . 1 7 7 LEU N N 15 124.876 0.001 . 1 . . . . . 55 LEU N . 51580 2 29 . 1 . 1 8 8 LEU H H 1 8.042 0.001 . 1 . . . . . 56 LEU H . 51580 2 30 . 1 . 1 8 8 LEU C C 13 178.683 0.002 . 1 . . . . . 56 LEU C . 51580 2 31 . 1 . 1 8 8 LEU CA C 13 56.965 0.000 . 1 . . . . . 56 LEU CA . 51580 2 32 . 1 . 1 8 8 LEU CB C 13 41.834 0.000 . 1 . . . . . 56 LEU CB . 51580 2 33 . 1 . 1 8 8 LEU N N 15 120.461 0.001 . 1 . . . . . 56 LEU N . 51580 2 34 . 1 . 1 9 9 LEU H H 1 7.902 0.001 . 1 . . . . . 57 LEU H . 51580 2 35 . 1 . 1 9 9 LEU C C 13 178.842 0.001 . 1 . . . . . 57 LEU C . 51580 2 36 . 1 . 1 9 9 LEU CA C 13 56.976 0.000 . 1 . . . . . 57 LEU CA . 51580 2 37 . 1 . 1 9 9 LEU CB C 13 41.670 0.000 . 1 . . . . . 57 LEU CB . 51580 2 38 . 1 . 1 9 9 LEU N N 15 120.917 0.001 . 1 . . . . . 57 LEU N . 51580 2 39 . 1 . 1 10 10 LEU H H 1 8.031 0.000 . 1 . . . . . 58 LEU H . 51580 2 40 . 1 . 1 10 10 LEU C C 13 179.243 0.000 . 1 . . . . . 58 LEU C . 51580 2 41 . 1 . 1 10 10 LEU CA C 13 57.212 0.000 . 1 . . . . . 58 LEU CA . 51580 2 42 . 1 . 1 10 10 LEU CB C 13 41.771 0.000 . 1 . . . . . 58 LEU CB . 51580 2 43 . 1 . 1 10 10 LEU N N 15 121.054 0.001 . 1 . . . . . 58 LEU N . 51580 2 44 . 1 . 1 11 11 GLU H H 1 8.324 0.001 . 1 . . . . . 59 GLU H . 51580 2 45 . 1 . 1 11 11 GLU C C 13 178.254 0.001 . 1 . . . . . 59 GLU C . 51580 2 46 . 1 . 1 11 11 GLU CA C 13 57.941 0.000 . 1 . . . . . 59 GLU CA . 51580 2 47 . 1 . 1 11 11 GLU CB C 13 27.895 0.000 . 1 . . . . . 59 GLU CB . 51580 2 48 . 1 . 1 11 11 GLU N N 15 119.290 0.001 . 1 . . . . . 59 GLU N . 51580 2 49 . 1 . 1 12 12 GLN H H 1 8.320 0.000 . 1 . . . . . 60 GLN H . 51580 2 50 . 1 . 1 12 12 GLN HE21 H 1 7.605 0.000 . 1 . . . . . 60 GLN HE21 . 51580 2 51 . 1 . 1 12 12 GLN C C 13 178.164 0.001 . 1 . . . . . 60 GLN C . 51580 2 52 . 1 . 1 12 12 GLN CA C 13 58.130 0.012 . 1 . . . . . 60 GLN CA . 51580 2 53 . 1 . 1 12 12 GLN CB C 13 28.598 0.000 . 1 . . . . . 60 GLN CB . 51580 2 54 . 1 . 1 12 12 GLN N N 15 120.412 0.001 . 1 . . . . . 60 GLN N . 51580 2 55 . 1 . 1 12 12 GLN NE2 N 15 111.641 0.001 . 1 . . . . . 60 GLN NE2 . 51580 2 56 . 1 . 1 13 13 GLN H H 1 8.420 0.000 . 1 . . . . . 61 GLN H . 51580 2 57 . 1 . 1 13 13 GLN HE21 H 1 7.607 0.001 . 1 . . . . . 61 GLN HE21 . 51580 2 58 . 1 . 1 13 13 GLN C C 13 178.123 0.002 . 1 . . . . . 61 GLN C . 51580 2 59 . 1 . 1 13 13 GLN CA C 13 58.034 0.005 . 1 . . . . . 61 GLN CA . 51580 2 60 . 1 . 1 13 13 GLN CB C 13 28.526 0.000 . 1 . . . . . 61 GLN CB . 51580 2 61 . 1 . 1 13 13 GLN N N 15 120.310 0.002 . 1 . . . . . 61 GLN N . 51580 2 62 . 1 . 1 13 13 GLN NE2 N 15 111.862 0.011 . 1 . . . . . 61 GLN NE2 . 51580 2 63 . 1 . 1 14 14 GLN H H 1 8.386 0.000 . 1 . . . . . 62 GLN H . 51580 2 64 . 1 . 1 14 14 GLN HE21 H 1 7.607 0.001 . 1 . . . . . 62 GLN HE21 . 51580 2 65 . 1 . 1 14 14 GLN C C 13 177.893 0.000 . 1 . . . . . 62 GLN C . 51580 2 66 . 1 . 1 14 14 GLN CA C 13 57.927 0.063 . 1 . . . . . 62 GLN CA . 51580 2 67 . 1 . 1 14 14 GLN CB C 13 28.562 0.000 . 1 . . . . . 62 GLN CB . 51580 2 68 . 1 . 1 14 14 GLN N N 15 120.206 0.000 . 1 . . . . . 62 GLN N . 51580 2 69 . 1 . 1 14 14 GLN NE2 N 15 112.046 0.011 . 1 . . . . . 62 GLN NE2 . 51580 2 70 . 1 . 1 15 15 GLN H H 1 8.297 0.001 . 1 . . . . . 63 GLN H . 51580 2 71 . 1 . 1 15 15 GLN HE21 H 1 7.609 0.005 . 1 . . . . . 63 GLN HE21 . 51580 2 72 . 1 . 1 15 15 GLN C C 13 177.741 0.000 . 1 . . . . . 63 GLN C . 51580 2 73 . 1 . 1 15 15 GLN CA C 13 57.767 0.002 . 1 . . . . . 63 GLN CA . 51580 2 74 . 1 . 1 15 15 GLN CB C 13 28.616 0.000 . 1 . . . . . 63 GLN CB . 51580 2 75 . 1 . 1 15 15 GLN N N 15 120.245 0.003 . 1 . . . . . 63 GLN N . 51580 2 76 . 1 . 1 15 15 GLN NE2 N 15 112.300 0.034 . 1 . . . . . 63 GLN NE2 . 51580 2 77 . 1 . 1 16 16 GLN H H 1 8.306 0.000 . 1 . . . . . 64 GLN H . 51580 2 78 . 1 . 1 16 16 GLN HE21 H 1 7.615 0.001 . 1 . . . . . 64 GLN HE21 . 51580 2 79 . 1 . 1 16 16 GLN C C 13 177.624 0.000 . 1 . . . . . 64 GLN C . 51580 2 80 . 1 . 1 16 16 GLN CA C 13 57.702 0.025 . 1 . . . . . 64 GLN CA . 51580 2 81 . 1 . 1 16 16 GLN CB C 13 28.634 0.000 . 1 . . . . . 64 GLN CB . 51580 2 82 . 1 . 1 16 16 GLN N N 15 120.265 0.001 . 1 . . . . . 64 GLN N . 51580 2 83 . 1 . 1 16 16 GLN NE2 N 15 112.300 0.002 . 1 . . . . . 64 GLN NE2 . 51580 2 84 . 1 . 1 17 17 GLN H H 1 8.314 0.000 . 1 . . . . . 65 GLN H . 51580 2 85 . 1 . 1 17 17 GLN HE21 H 1 7.616 0.001 . 1 . . . . . 65 GLN HE21 . 51580 2 86 . 1 . 1 17 17 GLN C C 13 177.568 0.000 . 1 . . . . . 65 GLN C . 51580 2 87 . 1 . 1 17 17 GLN CA C 13 57.635 0.004 . 1 . . . . . 65 GLN CA . 51580 2 88 . 1 . 1 17 17 GLN CB C 13 28.670 0.000 . 1 . . . . . 65 GLN CB . 51580 2 89 . 1 . 1 17 17 GLN N N 15 120.293 0.004 . 1 . . . . . 65 GLN N . 51580 2 90 . 1 . 1 17 17 GLN NE2 N 15 112.351 0.000 . 1 . . . . . 65 GLN NE2 . 51580 2 91 . 1 . 1 18 18 GLN H H 1 8.323 0.000 . 1 . . . . . 66 GLN H . 51580 2 92 . 1 . 1 18 18 GLN HE21 H 1 7.620 0.000 . 1 . . . . . 66 GLN HE21 . 51580 2 93 . 1 . 1 18 18 GLN C C 13 177.520 0.000 . 1 . . . . . 66 GLN C . 51580 2 94 . 1 . 1 18 18 GLN CA C 13 57.422 0.009 . 1 . . . . . 66 GLN CA . 51580 2 95 . 1 . 1 18 18 GLN CB C 13 28.724 0.000 . 1 . . . . . 66 GLN CB . 51580 2 96 . 1 . 1 18 18 GLN N N 15 120.321 0.002 . 1 . . . . . 66 GLN N . 51580 2 97 . 1 . 1 18 18 GLN NE2 N 15 112.448 0.001 . 1 . . . . . 66 GLN NE2 . 51580 2 98 . 1 . 1 19 19 GLN H H 1 8.338 0.001 . 1 . . . . . 67 GLN H . 51580 2 99 . 1 . 1 19 19 GLN HE21 H 1 7.621 0.001 . 1 . . . . . 67 GLN HE21 . 51580 2 100 . 1 . 1 19 19 GLN C C 13 177.408 0.000 . 1 . . . . . 67 GLN C . 51580 2 101 . 1 . 1 19 19 GLN CA C 13 57.340 0.003 . 1 . . . . . 67 GLN CA . 51580 2 102 . 1 . 1 19 19 GLN CB C 13 28.778 0.000 . 1 . . . . . 67 GLN CB . 51580 2 103 . 1 . 1 19 19 GLN N N 15 120.348 0.002 . 1 . . . . . 67 GLN N . 51580 2 104 . 1 . 1 19 19 GLN NE2 N 15 112.486 0.000 . 1 . . . . . 67 GLN NE2 . 51580 2 105 . 1 . 1 20 20 GLN H H 1 8.345 0.000 . 1 . . . . . 68 GLN H . 51580 2 106 . 1 . 1 20 20 GLN HE21 H 1 7.621 0.000 . 1 . . . . . 68 GLN HE21 . 51580 2 107 . 1 . 1 20 20 GLN C C 13 177.321 0.000 . 1 . . . . . 68 GLN C . 51580 2 108 . 1 . 1 20 20 GLN CA C 13 57.228 0.003 . 1 . . . . . 68 GLN CA . 51580 2 109 . 1 . 1 20 20 GLN CB C 13 28.814 0.000 . 1 . . . . . 68 GLN CB . 51580 2 110 . 1 . 1 20 20 GLN N N 15 120.371 0.005 . 1 . . . . . 68 GLN N . 51580 2 111 . 1 . 1 20 20 GLN NE2 N 15 112.525 0.001 . 1 . . . . . 68 GLN NE2 . 51580 2 112 . 1 . 1 21 21 GLN H H 1 8.354 0.000 . 1 . . . . . 69 GLN H . 51580 2 113 . 1 . 1 21 21 GLN HE21 H 1 7.622 0.000 . 1 . . . . . 69 GLN HE21 . 51580 2 114 . 1 . 1 21 21 GLN C C 13 177.187 0.000 . 1 . . . . . 69 GLN C . 51580 2 115 . 1 . 1 21 21 GLN CA C 13 57.044 0.001 . 1 . . . . . 69 GLN CA . 51580 2 116 . 1 . 1 21 21 GLN CB C 13 28.886 0.000 . 1 . . . . . 69 GLN CB . 51580 2 117 . 1 . 1 21 21 GLN N N 15 120.410 0.000 . 1 . . . . . 69 GLN N . 51580 2 118 . 1 . 1 21 21 GLN NE2 N 15 112.567 0.000 . 1 . . . . . 69 GLN NE2 . 51580 2 119 . 1 . 1 22 22 GLN H H 1 8.364 0.000 . 1 . . . . . 70 GLN H . 51580 2 120 . 1 . 1 22 22 GLN HE21 H 1 7.626 0.000 . 1 . . . . . 70 GLN HE21 . 51580 2 121 . 1 . 1 22 22 GLN C C 13 177.075 0.000 . 1 . . . . . 70 GLN C . 51580 2 122 . 1 . 1 22 22 GLN CA C 13 56.901 0.009 . 1 . . . . . 70 GLN CA . 51580 2 123 . 1 . 1 22 22 GLN CB C 13 28.940 0.000 . 1 . . . . . 70 GLN CB . 51580 2 124 . 1 . 1 22 22 GLN N N 15 120.435 0.001 . 1 . . . . . 70 GLN N . 51580 2 125 . 1 . 1 22 22 GLN NE2 N 15 112.631 0.000 . 1 . . . . . 70 GLN NE2 . 51580 2 126 . 1 . 1 23 23 GLN H H 1 8.373 0.001 . 1 . . . . . 71 GLN H . 51580 2 127 . 1 . 1 23 23 GLN HE21 H 1 7.627 0.000 . 1 . . . . . 71 GLN HE21 . 51580 2 128 . 1 . 1 23 23 GLN C C 13 176.923 0.000 . 1 . . . . . 71 GLN C . 51580 2 129 . 1 . 1 23 23 GLN CA C 13 56.749 0.006 . 1 . . . . . 71 GLN CA . 51580 2 130 . 1 . 1 23 23 GLN CB C 13 28.994 0.000 . 1 . . . . . 71 GLN CB . 51580 2 131 . 1 . 1 23 23 GLN N N 15 120.447 0.000 . 1 . . . . . 71 GLN N . 51580 2 132 . 1 . 1 23 23 GLN NE2 N 15 112.685 0.004 . 1 . . . . . 71 GLN NE2 . 51580 2 133 . 1 . 1 24 24 GLN H H 1 8.376 0.000 . 1 . . . . . 72 GLN H . 51580 2 134 . 1 . 1 24 24 GLN HE21 H 1 7.632 0.001 . 1 . . . . . 72 GLN HE21 . 51580 2 135 . 1 . 1 24 24 GLN C C 13 176.620 0.001 . 1 . . . . . 72 GLN C . 51580 2 136 . 1 . 1 24 24 GLN CA C 13 56.485 0.015 . 1 . . . . . 72 GLN CA . 51580 2 137 . 1 . 1 24 24 GLN CB C 13 29.038 0.000 . 1 . . . . . 72 GLN CB . 51580 2 138 . 1 . 1 24 24 GLN N N 15 120.483 0.000 . 1 . . . . . 72 GLN N . 51580 2 139 . 1 . 1 24 24 GLN NE2 N 15 112.811 0.001 . 1 . . . . . 72 GLN NE2 . 51580 2 140 . 1 . 1 25 25 GLN H H 1 8.381 0.001 . 1 . . . . . 73 GLN H . 51580 2 141 . 1 . 1 25 25 GLN HE21 H 1 7.637 0.000 . 1 . . . . . 73 GLN HE21 . 51580 2 142 . 1 . 1 25 25 GLN C C 13 176.295 0.001 . 1 . . . . . 73 GLN C . 51580 2 143 . 1 . 1 25 25 GLN CA C 13 56.232 0.022 . 1 . . . . . 73 GLN CA . 51580 2 144 . 1 . 1 25 25 GLN CB C 13 29.189 0.000 . 1 . . . . . 73 GLN CB . 51580 2 145 . 1 . 1 25 25 GLN N N 15 120.675 0.000 . 1 . . . . . 73 GLN N . 51580 2 146 . 1 . 1 25 25 GLN NE2 N 15 112.886 0.005 . 1 . . . . . 73 GLN NE2 . 51580 2 147 . 1 . 1 26 26 GLN H H 1 8.390 0.001 . 1 . . . . . 74 GLN H . 51580 2 148 . 1 . 1 26 26 GLN HE21 H 1 7.652 0.000 . 1 . . . . . 74 GLN HE21 . 51580 2 149 . 1 . 1 26 26 GLN C C 13 176.044 0.002 . 1 . . . . . 74 GLN C . 51580 2 150 . 1 . 1 26 26 GLN CA C 13 55.969 0.018 . 1 . . . . . 74 GLN CA . 51580 2 151 . 1 . 1 26 26 GLN CB C 13 29.255 0.000 . 1 . . . . . 74 GLN CB . 51580 2 152 . 1 . 1 26 26 GLN N N 15 121.145 0.001 . 1 . . . . . 74 GLN N . 51580 2 153 . 1 . 1 26 26 GLN NE2 N 15 113.026 0.001 . 1 . . . . . 74 GLN NE2 . 51580 2 154 . 1 . 1 27 27 LYS H H 1 8.358 0.001 . 1 . . . . . 75 LYS H . 51580 2 155 . 1 . 1 27 27 LYS C C 13 176.046 0.008 . 1 . . . . . 75 LYS C . 51580 2 156 . 1 . 1 27 27 LYS CA C 13 56.393 0.000 . 1 . . . . . 75 LYS CA . 51580 2 157 . 1 . 1 27 27 LYS CB C 13 32.915 0.000 . 1 . . . . . 75 LYS CB . 51580 2 158 . 1 . 1 27 27 LYS N N 15 117.246 5.803 . 1 . . . . . 75 LYS N . 51580 2 159 . 1 . 1 28 28 LYS H H 1 8.336 0.000 . 1 . . . . . 76 LYS H . 51580 2 160 . 1 . 1 28 28 LYS C C 13 175.940 0.000 . 1 . . . . . 76 LYS C . 51580 2 161 . 1 . 1 28 28 LYS CA C 13 56.016 0.000 . 1 . . . . . 76 LYS CA . 51580 2 162 . 1 . 1 28 28 LYS CB C 13 33.284 0.000 . 1 . . . . . 76 LYS CB . 51580 2 163 . 1 . 1 28 28 LYS N N 15 122.914 0.001 . 1 . . . . . 76 LYS N . 51580 2 164 . 1 . 1 29 29 TYR H H 1 8.409 0.001 . 1 . . . . . 77 TYR H . 51580 2 165 . 1 . 1 29 29 TYR C C 13 177.607 0.000 . 1 . . . . . 77 TYR C . 51580 2 166 . 1 . 1 29 29 TYR N N 15 122.225 0.001 . 1 . . . . . 77 TYR N . 51580 2 stop_ save_