################################### # 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 53978 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'PAD1 citrullinated histone H3(1-44)' _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 '2D 1H-15N HSQC' . . . 53978 1 2 '3D HNCACB' . . . 53978 1 3 '3D CBCA(CO)NH' . . . 53978 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 . . 53978 1 2 $software_2 . . 53978 1 3 $software_3 . . 53978 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 2 2 CIR CA C 13 56.374 0.041 . 1 . . . . . 2 CIR CA . 53978 1 2 . 1 . 1 2 2 CIR CB C 13 30.869 0.025 . 1 . . . . . 2 CIR CB . 53978 1 3 . 1 . 1 3 3 THR H H 1 8.411 0.000 . 1 . . . . . 3 THR H . 53978 1 4 . 1 . 1 3 3 THR CA C 13 61.953 0.078 . 1 . . . . . 3 THR CA . 53978 1 5 . 1 . 1 3 3 THR CB C 13 69.914 0.040 . 1 . . . . . 3 THR CB . 53978 1 6 . 1 . 1 3 3 THR N N 15 117.335 0.015 . 1 . . . . . 3 THR N . 53978 1 7 . 1 . 1 4 4 LYS H H 1 8.537 0.000 . 1 . . . . . 4 LYS H . 53978 1 8 . 1 . 1 4 4 LYS CA C 13 56.520 0.038 . 1 . . . . . 4 LYS CA . 53978 1 9 . 1 . 1 4 4 LYS CB C 13 32.899 0.041 . 1 . . . . . 4 LYS CB . 53978 1 10 . 1 . 1 4 4 LYS N N 15 124.652 0.017 . 1 . . . . . 4 LYS N . 53978 1 11 . 1 . 1 5 5 GLN H H 1 8.588 0.000 . 1 . . . . . 5 GLN H . 53978 1 12 . 1 . 1 5 5 GLN CA C 13 56.011 0.119 . 1 . . . . . 5 GLN CA . 53978 1 13 . 1 . 1 5 5 GLN CB C 13 29.471 0.026 . 1 . . . . . 5 GLN CB . 53978 1 14 . 1 . 1 5 5 GLN N N 15 122.687 0.008 . 1 . . . . . 5 GLN N . 53978 1 15 . 1 . 1 6 6 THR H H 1 8.331 0.001 . 1 . . . . . 6 THR H . 53978 1 16 . 1 . 1 6 6 THR CA C 13 62.039 0.051 . 1 . . . . . 6 THR CA . 53978 1 17 . 1 . 1 6 6 THR CB C 13 69.823 0.069 . 1 . . . . . 6 THR CB . 53978 1 18 . 1 . 1 6 6 THR N N 15 116.863 0.024 . 1 . . . . . 6 THR N . 53978 1 19 . 1 . 1 7 7 ALA H H 1 8.431 0.001 . 1 . . . . . 7 ALA H . 53978 1 20 . 1 . 1 7 7 ALA CA C 13 52.505 0.039 . 1 . . . . . 7 ALA CA . 53978 1 21 . 1 . 1 7 7 ALA CB C 13 19.219 0.035 . 1 . . . . . 7 ALA CB . 53978 1 22 . 1 . 1 7 7 ALA N N 15 127.078 0.007 . 1 . . . . . 7 ALA N . 53978 1 23 . 1 . 1 8 8 CIR H H 1 8.373 0.000 . 1 . . . . . 8 CIR H . 53978 1 24 . 1 . 1 8 8 CIR CA C 13 56.657 0.194 . 1 . . . . . 8 CIR CA . 53978 1 25 . 1 . 1 8 8 CIR CB C 13 30.908 0.016 . 1 . . . . . 8 CIR CB . 53978 1 26 . 1 . 1 8 8 CIR N N 15 121.641 0.009 . 1 . . . . . 8 CIR N . 53978 1 27 . 1 . 1 9 9 LYS H H 1 8.465 0.000 . 1 . . . . . 9 LYS H . 53978 1 28 . 1 . 1 9 9 LYS CA C 13 56.260 0.079 . 1 . . . . . 9 LYS CA . 53978 1 29 . 1 . 1 9 9 LYS CB C 13 32.968 0.067 . 1 . . . . . 9 LYS CB . 53978 1 30 . 1 . 1 9 9 LYS N N 15 123.355 0.000 . 1 . . . . . 9 LYS N . 53978 1 31 . 1 . 1 10 10 SER H H 1 8.493 0.001 . 1 . . . . . 10 SER H . 53978 1 32 . 1 . 1 10 10 SER CA C 13 58.218 0.063 . 1 . . . . . 10 SER CA . 53978 1 33 . 1 . 1 10 10 SER CB C 13 63.854 0.027 . 1 . . . . . 10 SER CB . 53978 1 34 . 1 . 1 10 10 SER N N 15 117.677 0.005 . 1 . . . . . 10 SER N . 53978 1 35 . 1 . 1 11 11 THR H H 1 8.352 0.001 . 1 . . . . . 11 THR H . 53978 1 36 . 1 . 1 11 11 THR CA C 13 61.907 0.102 . 1 . . . . . 11 THR CA . 53978 1 37 . 1 . 1 11 11 THR CB C 13 69.785 0.023 . 1 . . . . . 11 THR CB . 53978 1 38 . 1 . 1 11 11 THR N N 15 115.628 0.047 . 1 . . . . . 11 THR N . 53978 1 39 . 1 . 1 12 12 GLY H H 1 8.487 0.000 . 1 . . . . . 12 GLY H . 53978 1 40 . 1 . 1 12 12 GLY CA C 13 45.325 0.034 . 1 . . . . . 12 GLY CA . 53978 1 41 . 1 . 1 12 12 GLY N N 15 111.138 0.011 . 1 . . . . . 12 GLY N . 53978 1 42 . 1 . 1 13 13 GLY H H 1 8.343 0.000 . 1 . . . . . 13 GLY H . 53978 1 43 . 1 . 1 13 13 GLY CA C 13 45.063 0.082 . 1 . . . . . 13 GLY CA . 53978 1 44 . 1 . 1 13 13 GLY N N 15 108.937 0.000 . 1 . . . . . 13 GLY N . 53978 1 45 . 1 . 1 14 14 LYS H H 1 8.228 0.000 . 1 . . . . . 14 LYS H . 53978 1 46 . 1 . 1 14 14 LYS CA C 13 55.976 0.106 . 1 . . . . . 14 LYS CA . 53978 1 47 . 1 . 1 14 14 LYS CB C 13 33.220 0.031 . 1 . . . . . 14 LYS CB . 53978 1 48 . 1 . 1 14 14 LYS N N 15 120.959 0.008 . 1 . . . . . 14 LYS N . 53978 1 49 . 1 . 1 15 15 ALA H H 1 8.467 0.001 . 1 . . . . . 15 ALA H . 53978 1 50 . 1 . 1 15 15 ALA CA C 13 50.673 0.057 . 1 . . . . . 15 ALA CA . 53978 1 51 . 1 . 1 15 15 ALA CB C 13 17.928 0.000 . 1 . . . . . 15 ALA CB . 53978 1 52 . 1 . 1 15 15 ALA N N 15 127.431 0.018 . 1 . . . . . 15 ALA N . 53978 1 53 . 1 . 1 16 16 PRO CA C 13 62.819 0.033 . 1 . . . . . 16 PRO CA . 53978 1 54 . 1 . 1 16 16 PRO CB C 13 32.106 0.004 . 1 . . . . . 16 PRO CB . 53978 1 55 . 1 . 1 17 17 CIR H H 1 8.475 0.001 . 1 . . . . . 17 CIR H . 53978 1 56 . 1 . 1 17 17 CIR CA C 13 56.669 0.181 . 1 . . . . . 17 CIR CA . 53978 1 57 . 1 . 1 17 17 CIR CB C 13 30.931 0.044 . 1 . . . . . 17 CIR CB . 53978 1 58 . 1 . 1 17 17 CIR N N 15 122.353 0.006 . 1 . . . . . 17 CIR N . 53978 1 59 . 1 . 1 18 18 LYS H H 1 8.447 0.000 . 1 . . . . . 18 LYS H . 53978 1 60 . 1 . 1 18 18 LYS CA C 13 56.362 0.153 . 1 . . . . . 18 LYS CA . 53978 1 61 . 1 . 1 18 18 LYS CB C 13 32.885 0.021 . 1 . . . . . 18 LYS CB . 53978 1 62 . 1 . 1 18 18 LYS N N 15 123.176 0.000 . 1 . . . . . 18 LYS N . 53978 1 63 . 1 . 1 19 19 GLN H H 1 8.495 0.001 . 1 . . . . . 19 GLN H . 53978 1 64 . 1 . 1 19 19 GLN CA C 13 55.765 0.078 . 1 . . . . . 19 GLN CA . 53978 1 65 . 1 . 1 19 19 GLN CB C 13 29.474 0.018 . 1 . . . . . 19 GLN CB . 53978 1 66 . 1 . 1 19 19 GLN N N 15 122.437 0.013 . 1 . . . . . 19 GLN N . 53978 1 67 . 1 . 1 20 20 LEU H H 1 8.424 0.000 . 1 . . . . . 20 LEU H . 53978 1 68 . 1 . 1 20 20 LEU CA C 13 54.998 0.055 . 1 . . . . . 20 LEU CA . 53978 1 69 . 1 . 1 20 20 LEU CB C 13 42.401 0.002 . 1 . . . . . 20 LEU CB . 53978 1 70 . 1 . 1 20 20 LEU N N 15 124.559 0.027 . 1 . . . . . 20 LEU N . 53978 1 71 . 1 . 1 21 21 ALA H H 1 8.437 0.001 . 1 . . . . . 21 ALA H . 53978 1 72 . 1 . 1 21 21 ALA CA C 13 52.590 0.067 . 1 . . . . . 21 ALA CA . 53978 1 73 . 1 . 1 21 21 ALA CB C 13 19.168 0.030 . 1 . . . . . 21 ALA CB . 53978 1 74 . 1 . 1 21 21 ALA N N 15 125.454 0.020 . 1 . . . . . 21 ALA N . 53978 1 75 . 1 . 1 22 22 THR H H 1 8.163 0.000 . 1 . . . . . 22 THR H . 53978 1 76 . 1 . 1 22 22 THR CA C 13 61.975 0.071 . 1 . . . . . 22 THR CA . 53978 1 77 . 1 . 1 22 22 THR CB C 13 69.825 0.009 . 1 . . . . . 22 THR CB . 53978 1 78 . 1 . 1 22 22 THR N N 15 114.300 0.011 . 1 . . . . . 22 THR N . 53978 1 79 . 1 . 1 23 23 LYS H H 1 8.394 0.001 . 1 . . . . . 23 LYS H . 53978 1 80 . 1 . 1 23 23 LYS CA C 13 56.525 0.059 . 1 . . . . . 23 LYS CA . 53978 1 81 . 1 . 1 23 23 LYS CB C 13 32.940 0.013 . 1 . . . . . 23 LYS CB . 53978 1 82 . 1 . 1 23 23 LYS N N 15 124.181 0.009 . 1 . . . . . 23 LYS N . 53978 1 83 . 1 . 1 24 24 ALA H H 1 8.372 0.001 . 1 . . . . . 24 ALA H . 53978 1 84 . 1 . 1 24 24 ALA CA C 13 52.685 0.088 . 1 . . . . . 24 ALA CA . 53978 1 85 . 1 . 1 24 24 ALA CB C 13 19.107 0.180 . 1 . . . . . 24 ALA CB . 53978 1 86 . 1 . 1 24 24 ALA N N 15 125.734 0.015 . 1 . . . . . 24 ALA N . 53978 1 87 . 1 . 1 25 25 ALA H H 1 8.326 0.000 . 1 . . . . . 25 ALA H . 53978 1 88 . 1 . 1 25 25 ALA CA C 13 52.333 0.054 . 1 . . . . . 25 ALA CA . 53978 1 89 . 1 . 1 25 25 ALA CB C 13 19.175 0.053 . 1 . . . . . 25 ALA CB . 53978 1 90 . 1 . 1 25 25 ALA N N 15 123.839 0.017 . 1 . . . . . 25 ALA N . 53978 1 91 . 1 . 1 26 26 CIR H H 1 8.304 0.000 . 1 . . . . . 26 CIR H . 53978 1 92 . 1 . 1 26 26 CIR CA C 13 56.671 0.180 . 1 . . . . . 26 CIR CA . 53978 1 93 . 1 . 1 26 26 CIR CB C 13 30.927 0.019 . 1 . . . . . 26 CIR CB . 53978 1 94 . 1 . 1 26 26 CIR N N 15 121.291 0.009 . 1 . . . . . 26 CIR N . 53978 1 95 . 1 . 1 27 27 LYS H H 1 8.449 0.000 . 1 . . . . . 27 LYS H . 53978 1 96 . 1 . 1 27 27 LYS CA C 13 56.245 0.071 . 1 . . . . . 27 LYS CA . 53978 1 97 . 1 . 1 27 27 LYS CB C 13 32.937 0.047 . 1 . . . . . 27 LYS CB . 53978 1 98 . 1 . 1 27 27 LYS N N 15 123.366 0.006 . 1 . . . . . 27 LYS N . 53978 1 99 . 1 . 1 28 28 SER H H 1 8.325 0.001 . 1 . . . . . 28 SER H . 53978 1 100 . 1 . 1 28 28 SER CA C 13 58.133 0.066 . 1 . . . . . 28 SER CA . 53978 1 101 . 1 . 1 28 28 SER CB C 13 63.958 0.013 . 1 . . . . . 28 SER CB . 53978 1 102 . 1 . 1 28 28 SER N N 15 117.466 0.023 . 1 . . . . . 28 SER N . 53978 1 103 . 1 . 1 29 29 ALA H H 1 8.420 0.001 . 1 . . . . . 29 ALA H . 53978 1 104 . 1 . 1 29 29 ALA CA C 13 50.677 0.059 . 1 . . . . . 29 ALA CA . 53978 1 105 . 1 . 1 29 29 ALA CB C 13 17.991 0.000 . 1 . . . . . 29 ALA CB . 53978 1 106 . 1 . 1 29 29 ALA N N 15 127.327 0.009 . 1 . . . . . 29 ALA N . 53978 1 107 . 1 . 1 30 30 PRO CA C 13 62.998 0.029 . 1 . . . . . 30 PRO CA . 53978 1 108 . 1 . 1 30 30 PRO CB C 13 32.044 0.005 . 1 . . . . . 30 PRO CB . 53978 1 109 . 1 . 1 31 31 ALA H H 1 8.591 0.000 . 1 . . . . . 31 ALA H . 53978 1 110 . 1 . 1 31 31 ALA CA C 13 52.579 0.062 . 1 . . . . . 31 ALA CA . 53978 1 111 . 1 . 1 31 31 ALA CB C 13 19.124 0.014 . 1 . . . . . 31 ALA CB . 53978 1 112 . 1 . 1 31 31 ALA N N 15 125.019 0.013 . 1 . . . . . 31 ALA N . 53978 1 113 . 1 . 1 32 32 THR H H 1 8.235 0.000 . 1 . . . . . 32 THR H . 53978 1 114 . 1 . 1 32 32 THR CA C 13 61.876 0.108 . 1 . . . . . 32 THR CA . 53978 1 115 . 1 . 1 32 32 THR CB C 13 69.810 0.032 . 1 . . . . . 32 THR CB . 53978 1 116 . 1 . 1 32 32 THR N N 15 113.254 0.011 . 1 . . . . . 32 THR N . 53978 1 117 . 1 . 1 33 33 GLY H H 1 8.484 0.001 . 1 . . . . . 33 GLY H . 53978 1 118 . 1 . 1 33 33 GLY CA C 13 45.304 0.043 . 1 . . . . . 33 GLY CA . 53978 1 119 . 1 . 1 33 33 GLY N N 15 111.148 0.002 . 1 . . . . . 33 GLY N . 53978 1 120 . 1 . 1 34 34 GLY H H 1 8.341 0.000 . 1 . . . . . 34 GLY H . 53978 1 121 . 1 . 1 34 34 GLY CA C 13 45.020 0.063 . 1 . . . . . 34 GLY CA . 53978 1 122 . 1 . 1 34 34 GLY N N 15 108.930 0.000 . 1 . . . . . 34 GLY N . 53978 1 123 . 1 . 1 35 35 VAL H H 1 8.108 0.000 . 1 . . . . . 35 VAL H . 53978 1 124 . 1 . 1 35 35 VAL CA C 13 62.292 0.037 . 1 . . . . . 35 VAL CA . 53978 1 125 . 1 . 1 35 35 VAL CB C 13 32.558 0.128 . 1 . . . . . 35 VAL CB . 53978 1 126 . 1 . 1 35 35 VAL N N 15 119.832 0.007 . 1 . . . . . 35 VAL N . 53978 1 127 . 1 . 1 36 36 LYS H H 1 8.526 0.000 . 1 . . . . . 36 LYS H . 53978 1 128 . 1 . 1 36 36 LYS CA C 13 56.150 0.054 . 1 . . . . . 36 LYS CA . 53978 1 129 . 1 . 1 36 36 LYS CB C 13 32.978 0.165 . 1 . . . . . 36 LYS CB . 53978 1 130 . 1 . 1 36 36 LYS N N 15 126.386 0.030 . 1 . . . . . 36 LYS N . 53978 1 131 . 1 . 1 37 37 LYS H H 1 8.476 0.000 . 1 . . . . . 37 LYS H . 53978 1 132 . 1 . 1 37 37 LYS CA C 13 56.564 0.003 . 1 . . . . . 37 LYS CA . 53978 1 133 . 1 . 1 37 37 LYS CB C 13 32.378 0.000 . 1 . . . . . 37 LYS CB . 53978 1 134 . 1 . 1 37 37 LYS N N 15 124.865 0.007 . 1 . . . . . 37 LYS N . 53978 1 135 . 1 . 1 38 38 PRO CA C 13 63.164 0.060 . 1 . . . . . 38 PRO CA . 53978 1 136 . 1 . 1 38 38 PRO CB C 13 32.119 0.037 . 1 . . . . . 38 PRO CB . 53978 1 137 . 1 . 1 39 39 HIS H H 1 8.455 0.000 . 1 . . . . . 39 HIS H . 53978 1 138 . 1 . 1 39 39 HIS CA C 13 56.380 0.039 . 1 . . . . . 39 HIS CA . 53978 1 139 . 1 . 1 39 39 HIS CB C 13 30.464 0.010 . 1 . . . . . 39 HIS CB . 53978 1 140 . 1 . 1 39 39 HIS N N 15 120.023 0.011 . 1 . . . . . 39 HIS N . 53978 1 141 . 1 . 1 40 40 CIR H H 1 8.139 0.000 . 1 . . . . . 40 CIR H . 53978 1 142 . 1 . 1 40 40 CIR CA C 13 56.213 0.039 . 1 . . . . . 40 CIR CA . 53978 1 143 . 1 . 1 40 40 CIR CB C 13 30.885 0.034 . 1 . . . . . 40 CIR CB . 53978 1 144 . 1 . 1 40 40 CIR N N 15 123.156 0.015 . 1 . . . . . 40 CIR N . 53978 1 145 . 1 . 1 41 41 TYR H H 1 8.383 0.000 . 1 . . . . . 41 TYR H . 53978 1 146 . 1 . 1 41 41 TYR CA C 13 58.052 0.083 . 1 . . . . . 41 TYR CA . 53978 1 147 . 1 . 1 41 41 TYR CB C 13 38.679 0.025 . 1 . . . . . 41 TYR CB . 53978 1 148 . 1 . 1 41 41 TYR N N 15 122.238 0.019 . 1 . . . . . 41 TYR N . 53978 1 149 . 1 . 1 42 42 CIR H H 1 8.125 0.000 . 1 . . . . . 42 CIR H . 53978 1 150 . 1 . 1 42 42 CIR CA C 13 53.530 0.008 . 1 . . . . . 42 CIR CA . 53978 1 151 . 1 . 1 42 42 CIR CB C 13 30.778 0.000 . 1 . . . . . 42 CIR CB . 53978 1 152 . 1 . 1 42 42 CIR N N 15 125.732 0.008 . 1 . . . . . 42 CIR N . 53978 1 153 . 1 . 1 43 43 PRO CA C 13 63.280 0.058 . 1 . . . . . 43 PRO CA . 53978 1 154 . 1 . 1 43 43 PRO CB C 13 32.141 0.038 . 1 . . . . . 43 PRO CB . 53978 1 155 . 1 . 1 44 44 GLY H H 1 8.055 0.000 . 1 . . . . . 44 GLY H . 53978 1 156 . 1 . 1 44 44 GLY CA C 13 45.993 0.065 . 1 . . . . . 44 GLY CA . 53978 1 157 . 1 . 1 44 44 GLY N N 15 115.461 0.055 . 1 . . . . . 44 GLY N . 53978 1 stop_ save_