################################### # 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 52990 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'chemical shift assignments' _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 '1D 1H' . . . 52990 1 2 '2D 1H-15N HSQC' . . . 52990 1 3 '2D 1H-13C HSQC aliphatic' . . . 52990 1 4 '2D 1H-13C HSQC aromatic' . . . 52990 1 5 '2D 1H-1H TOCSY' . . . 52990 1 6 '2D 1H-1H COSY' . . . 52990 1 7 '2D 1H-1H NOESY' . . . 52990 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 . . 52990 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 1 1 SER HA H 1 3.577 0.000 . 1 . . . . . 1 SER HA . 52990 1 2 . 1 . 1 1 1 SER HB2 H 1 3.808 0.000 . 2 . . . . . 1 SER HB2 . 52990 1 3 . 1 . 1 1 1 SER CA C 13 57.383 0.000 . 1 . . . . . 1 SER CA . 52990 1 4 . 1 . 1 1 1 SER CB C 13 62.588 0.000 . 1 . . . . . 1 SER CB . 52990 1 5 . 1 . 1 2 2 TRP H H 1 8.824 0.002 . 1 . . . . . 2 TRP H . 52990 1 6 . 1 . 1 2 2 TRP HA H 1 5.082 0.004 . 1 . . . . . 2 TRP HA . 52990 1 7 . 1 . 1 2 2 TRP HB2 H 1 2.937 0.001 . 2 . . . . . 2 TRP HB2 . 52990 1 8 . 1 . 1 2 2 TRP HB3 H 1 2.765 0.000 . 2 . . . . . 2 TRP HB3 . 52990 1 9 . 1 . 1 2 2 TRP HD1 H 1 7.380 0.002 . 1 . . . . . 2 TRP HD1 . 52990 1 10 . 1 . 1 2 2 TRP HE1 H 1 10.262 0.001 . 1 . . . . . 2 TRP HE1 . 52990 1 11 . 1 . 1 2 2 TRP HE3 H 1 7.172 0.001 . 1 . . . . . 2 TRP HE3 . 52990 1 12 . 1 . 1 2 2 TRP HZ2 H 1 7.408 0.002 . 1 . . . . . 2 TRP HZ2 . 52990 1 13 . 1 . 1 2 2 TRP HZ3 H 1 7.157 0.003 . 1 . . . . . 2 TRP HZ3 . 52990 1 14 . 1 . 1 2 2 TRP HH2 H 1 7.265 0.002 . 1 . . . . . 2 TRP HH2 . 52990 1 15 . 1 . 1 2 2 TRP CA C 13 57.244 0.000 . 1 . . . . . 2 TRP CA . 52990 1 16 . 1 . 1 2 2 TRP CB C 13 30.810 0.001 . 1 . . . . . 2 TRP CB . 52990 1 17 . 1 . 1 2 2 TRP CD1 C 13 124.976 0.000 . 1 . . . . . 2 TRP CD1 . 52990 1 18 . 1 . 1 2 2 TRP CE3 C 13 117.581 0.000 . 1 . . . . . 2 TRP CE3 . 52990 1 19 . 1 . 1 2 2 TRP CZ2 C 13 112.158 0.000 . 1 . . . . . 2 TRP CZ2 . 52990 1 20 . 1 . 1 2 2 TRP CZ3 C 13 119.714 0.181 . 1 . . . . . 2 TRP CZ3 . 52990 1 21 . 1 . 1 2 2 TRP CH2 C 13 122.108 0.000 . 1 . . . . . 2 TRP CH2 . 52990 1 22 . 1 . 1 2 2 TRP N N 15 122.965 0.000 . 1 . . . . . 2 TRP N . 52990 1 23 . 1 . 1 2 2 TRP NE1 N 15 129.738 0.000 . 1 . . . . . 2 TRP NE1 . 52990 1 24 . 1 . 1 3 3 THR H H 1 9.286 0.002 . 1 . . . . . 3 THR H . 52990 1 25 . 1 . 1 3 3 THR HA H 1 4.744 0.003 . 1 . . . . . 3 THR HA . 52990 1 26 . 1 . 1 3 3 THR HB H 1 3.990 0.003 . 1 . . . . . 3 THR HB . 52990 1 27 . 1 . 1 3 3 THR HG21 H 1 1.073 0.001 . 1 . . . . . 3 THR HG2 . 52990 1 28 . 1 . 1 3 3 THR HG22 H 1 1.073 0.001 . 1 . . . . . 3 THR HG2 . 52990 1 29 . 1 . 1 3 3 THR HG23 H 1 1.073 0.001 . 1 . . . . . 3 THR HG2 . 52990 1 30 . 1 . 1 3 3 THR CB C 13 71.613 0.000 . 1 . . . . . 3 THR CB . 52990 1 31 . 1 . 1 3 3 THR CG2 C 13 20.646 0.000 . 1 . . . . . 3 THR CG2 . 52990 1 32 . 1 . 1 3 3 THR N N 15 118.106 0.000 . 1 . . . . . 3 THR N . 52990 1 33 . 1 . 1 4 4 TRP H H 1 8.692 0.001 . 1 . . . . . 4 TRP H . 52990 1 34 . 1 . 1 4 4 TRP HA H 1 4.749 0.007 . 1 . . . . . 4 TRP HA . 52990 1 35 . 1 . 1 4 4 TRP HB2 H 1 3.035 0.000 . 2 . . . . . 4 TRP HB2 . 52990 1 36 . 1 . 1 4 4 TRP HB3 H 1 2.368 0.001 . 2 . . . . . 4 TRP HB3 . 52990 1 37 . 1 . 1 4 4 TRP HD1 H 1 6.994 0.001 . 1 . . . . . 4 TRP HD1 . 52990 1 38 . 1 . 1 4 4 TRP HE1 H 1 9.940 0.001 . 1 . . . . . 4 TRP HE1 . 52990 1 39 . 1 . 1 4 4 TRP HE3 H 1 6.054 0.002 . 1 . . . . . 4 TRP HE3 . 52990 1 40 . 1 . 1 4 4 TRP HZ2 H 1 7.217 0.002 . 1 . . . . . 4 TRP HZ2 . 52990 1 41 . 1 . 1 4 4 TRP HZ3 H 1 6.656 0.001 . 1 . . . . . 4 TRP HZ3 . 52990 1 42 . 1 . 1 4 4 TRP HH2 H 1 6.997 0.002 . 1 . . . . . 4 TRP HH2 . 52990 1 43 . 1 . 1 4 4 TRP CB C 13 29.081 0.003 . 1 . . . . . 4 TRP CB . 52990 1 44 . 1 . 1 4 4 TRP CD1 C 13 124.702 0.000 . 1 . . . . . 4 TRP CD1 . 52990 1 45 . 1 . 1 4 4 TRP CE3 C 13 117.095 0.000 . 1 . . . . . 4 TRP CE3 . 52990 1 46 . 1 . 1 4 4 TRP CZ2 C 13 111.322 0.000 . 1 . . . . . 4 TRP CZ2 . 52990 1 47 . 1 . 1 4 4 TRP CZ3 C 13 119.070 0.000 . 1 . . . . . 4 TRP CZ3 . 52990 1 48 . 1 . 1 4 4 TRP CH2 C 13 122.045 0.000 . 1 . . . . . 4 TRP CH2 . 52990 1 49 . 1 . 1 4 4 TRP N N 15 127.674 0.000 . 1 . . . . . 4 TRP N . 52990 1 50 . 1 . 1 4 4 TRP NE1 N 15 128.617 0.000 . 1 . . . . . 4 TRP NE1 . 52990 1 51 . 1 . 1 5 5 GLU H H 1 8.605 0.002 . 1 . . . . . 5 GLU H . 52990 1 52 . 1 . 1 5 5 GLU HA H 1 4.440 0.001 . 1 . . . . . 5 GLU HA . 52990 1 53 . 1 . 1 5 5 GLU HB2 H 1 1.964 0.001 . 2 . . . . . 5 GLU HB2 . 52990 1 54 . 1 . 1 5 5 GLU HB3 H 1 1.807 0.002 . 2 . . . . . 5 GLU HB3 . 52990 1 55 . 1 . 1 5 5 GLU HG2 H 1 2.266 0.006 . 2 . . . . . 5 GLU HG2 . 52990 1 56 . 1 . 1 5 5 GLU HG3 H 1 2.213 0.005 . 2 . . . . . 5 GLU HG3 . 52990 1 57 . 1 . 1 5 5 GLU CA C 13 55.124 0.000 . 1 . . . . . 5 GLU CA . 52990 1 58 . 1 . 1 5 5 GLU CB C 13 31.083 0.005 . 1 . . . . . 5 GLU CB . 52990 1 59 . 1 . 1 5 5 GLU CG C 13 33.434 0.001 . 1 . . . . . 5 GLU CG . 52990 1 60 . 1 . 1 5 5 GLU N N 15 126.182 0.000 . 1 . . . . . 5 GLU N . 52990 1 61 . 1 . 1 6 6 ASN H H 1 9.208 0.001 . 1 . . . . . 6 ASN H . 52990 1 62 . 1 . 1 6 6 ASN HA H 1 4.224 0.001 . 1 . . . . . 6 ASN HA . 52990 1 63 . 1 . 1 6 6 ASN HB2 H 1 2.944 0.001 . 2 . . . . . 6 ASN HB2 . 52990 1 64 . 1 . 1 6 6 ASN HB3 H 1 2.656 0.001 . 2 . . . . . 6 ASN HB3 . 52990 1 65 . 1 . 1 6 6 ASN HD21 H 1 7.588 0.000 . 2 . . . . . 6 ASN HD21 . 52990 1 66 . 1 . 1 6 6 ASN HD22 H 1 6.893 0.000 . 2 . . . . . 6 ASN HD22 . 52990 1 67 . 1 . 1 6 6 ASN CA C 13 54.192 0.000 . 1 . . . . . 6 ASN CA . 52990 1 68 . 1 . 1 6 6 ASN CB C 13 37.537 0.005 . 1 . . . . . 6 ASN CB . 52990 1 69 . 1 . 1 6 6 ASN N N 15 123.347 0.000 . 1 . . . . . 6 ASN N . 52990 1 70 . 1 . 1 6 6 ASN ND2 N 15 113.156 0.003 . 1 . . . . . 6 ASN ND2 . 52990 1 71 . 1 . 1 7 7 GLY H H 1 7.807 0.001 . 1 . . . . . 7 GLY H . 52990 1 72 . 1 . 1 7 7 GLY HA2 H 1 3.907 0.005 . 2 . . . . . 7 GLY HA2 . 52990 1 73 . 1 . 1 7 7 GLY HA3 H 1 3.333 0.000 . 2 . . . . . 7 GLY HA3 . 52990 1 74 . 1 . 1 7 7 GLY CA C 13 45.811 0.001 . 1 . . . . . 7 GLY CA . 52990 1 75 . 1 . 1 7 7 GLY N N 15 102.240 0.000 . 1 . . . . . 7 GLY N . 52990 1 76 . 1 . 1 8 8 LYS H H 1 7.112 0.001 . 1 . . . . . 8 LYS H . 52990 1 77 . 1 . 1 8 8 LYS HA H 1 4.414 0.003 . 1 . . . . . 8 LYS HA . 52990 1 78 . 1 . 1 8 8 LYS HB2 H 1 1.741 0.001 . 2 . . . . . 8 LYS HB2 . 52990 1 79 . 1 . 1 8 8 LYS HB3 H 1 1.680 0.001 . 2 . . . . . 8 LYS HB3 . 52990 1 80 . 1 . 1 8 8 LYS HG3 H 1 1.291 0.001 . 2 . . . . . 8 LYS HG3 . 52990 1 81 . 1 . 1 8 8 LYS HD2 H 1 1.668 0.008 . 2 . . . . . 8 LYS HD2 . 52990 1 82 . 1 . 1 8 8 LYS HE2 H 1 3.021 0.001 . 2 . . . . . 8 LYS HE2 . 52990 1 83 . 1 . 1 8 8 LYS CA C 13 54.710 0.000 . 1 . . . . . 8 LYS CA . 52990 1 84 . 1 . 1 8 8 LYS CB C 13 35.383 0.004 . 1 . . . . . 8 LYS CB . 52990 1 85 . 1 . 1 8 8 LYS CG C 13 23.725 0.000 . 1 . . . . . 8 LYS CG . 52990 1 86 . 1 . 1 8 8 LYS CD C 13 29.075 0.000 . 1 . . . . . 8 LYS CD . 52990 1 87 . 1 . 1 8 8 LYS CE C 13 42.277 0.000 . 1 . . . . . 8 LYS CE . 52990 1 88 . 1 . 1 8 8 LYS N N 15 117.955 0.000 . 1 . . . . . 8 LYS N . 52990 1 89 . 1 . 1 9 9 F7W H H 1 8.724 0.001 . 1 . . . . . 9 F7W H . 52990 1 90 . 1 . 1 9 9 F7W HA H 1 4.976 0.002 . 1 . . . . . 9 F7W HA . 52990 1 91 . 1 . 1 9 9 F7W HB2 H 1 3.166 0.001 . 2 . . . . . 9 F7W HB2 . 52990 1 92 . 1 . 1 9 9 F7W HB3 H 1 2.749 0.004 . 2 . . . . . 9 F7W HB3 . 52990 1 93 . 1 . 1 9 9 F7W HD1 H 1 7.110 0.001 . 1 . . . . . 9 F7W HD1 . 52990 1 94 . 1 . 1 9 9 F7W HE1 H 1 10.153 0.001 . 1 . . . . . 9 F7W HE1 . 52990 1 95 . 1 . 1 9 9 F7W HE3 H 1 6.650 0.002 . 1 . . . . . 9 F7W HE3 . 52990 1 96 . 1 . 1 9 9 F7W HZ3 H 1 6.883 0.001 . 1 . . . . . 9 F7W HZ3 . 52990 1 97 . 1 . 1 9 9 F7W HH2 H 1 6.878 0.000 . 1 . . . . . 9 F7W HH2 . 52990 1 98 . 1 . 1 9 9 F7W CA C 13 57.244 0.000 . 1 . . . . . 9 F7W CA . 52990 1 99 . 1 . 1 9 9 F7W CB C 13 29.586 0.007 . 1 . . . . . 9 F7W CB . 52990 1 100 . 1 . 1 9 9 F7W CD1 C 13 126.010 0.000 . 1 . . . . . 9 F7W CD1 . 52990 1 101 . 1 . 1 9 9 F7W CE3 C 13 113.375 0.000 . 1 . . . . . 9 F7W CE3 . 52990 1 102 . 1 . 1 9 9 F7W CH2 C 13 106.536 0.000 . 1 . . . . . 9 F7W CH2 . 52990 1 103 . 1 . 1 9 9 F7W N N 15 125.462 0.000 . 1 . . . . . 9 F7W N . 52990 1 104 . 1 . 1 9 9 F7W NE1 N 15 123.697 0.000 . 1 . . . . . 9 F7W NE1 . 52990 1 105 . 1 . 1 10 10 THR H H 1 9.607 0.003 . 1 . . . . . 10 THR H . 52990 1 106 . 1 . 1 10 10 THR HA H 1 4.829 0.001 . 1 . . . . . 10 THR HA . 52990 1 107 . 1 . 1 10 10 THR HB H 1 3.977 0.000 . 1 . . . . . 10 THR HB . 52990 1 108 . 1 . 1 10 10 THR HG21 H 1 1.157 0.001 . 1 . . . . . 10 THR HG2 . 52990 1 109 . 1 . 1 10 10 THR HG22 H 1 1.157 0.001 . 1 . . . . . 10 THR HG2 . 52990 1 110 . 1 . 1 10 10 THR HG23 H 1 1.157 0.001 . 1 . . . . . 10 THR HG2 . 52990 1 111 . 1 . 1 10 10 THR CB C 13 72.106 0.000 . 1 . . . . . 10 THR CB . 52990 1 112 . 1 . 1 10 10 THR CG2 C 13 20.643 0.000 . 1 . . . . . 10 THR CG2 . 52990 1 113 . 1 . 1 10 10 THR N N 15 122.589 0.000 . 1 . . . . . 10 THR N . 52990 1 114 . 1 . 1 11 11 TRP H H 1 8.875 0.001 . 1 . . . . . 11 TRP H . 52990 1 115 . 1 . 1 11 11 TRP HA H 1 4.163 0.001 . 1 . . . . . 11 TRP HA . 52990 1 116 . 1 . 1 11 11 TRP HB2 H 1 2.707 0.000 . 2 . . . . . 11 TRP HB2 . 52990 1 117 . 1 . 1 11 11 TRP HB3 H 1 1.983 0.002 . 2 . . . . . 11 TRP HB3 . 52990 1 118 . 1 . 1 11 11 TRP HD1 H 1 6.780 0.002 . 1 . . . . . 11 TRP HD1 . 52990 1 119 . 1 . 1 11 11 TRP HE1 H 1 9.986 0.001 . 1 . . . . . 11 TRP HE1 . 52990 1 120 . 1 . 1 11 11 TRP HE3 H 1 5.359 0.003 . 1 . . . . . 11 TRP HE3 . 52990 1 121 . 1 . 1 11 11 TRP HZ2 H 1 7.381 0.002 . 1 . . . . . 11 TRP HZ2 . 52990 1 122 . 1 . 1 11 11 TRP HZ3 H 1 6.607 0.001 . 1 . . . . . 11 TRP HZ3 . 52990 1 123 . 1 . 1 11 11 TRP HH2 H 1 7.094 0.002 . 1 . . . . . 11 TRP HH2 . 52990 1 124 . 1 . 1 11 11 TRP CA C 13 57.041 0.000 . 1 . . . . . 11 TRP CA . 52990 1 125 . 1 . 1 11 11 TRP CB C 13 28.513 0.002 . 1 . . . . . 11 TRP CB . 52990 1 126 . 1 . 1 11 11 TRP CD1 C 13 125.163 0.000 . 1 . . . . . 11 TRP CD1 . 52990 1 127 . 1 . 1 11 11 TRP CE3 C 13 118.139 0.000 . 1 . . . . . 11 TRP CE3 . 52990 1 128 . 1 . 1 11 11 TRP CZ2 C 13 111.978 0.000 . 1 . . . . . 11 TRP CZ2 . 52990 1 129 . 1 . 1 11 11 TRP CZ3 C 13 117.801 0.000 . 1 . . . . . 11 TRP CZ3 . 52990 1 130 . 1 . 1 11 11 TRP CH2 C 13 121.342 0.000 . 1 . . . . . 11 TRP CH2 . 52990 1 131 . 1 . 1 11 11 TRP N N 15 128.973 0.000 . 1 . . . . . 11 TRP N . 52990 1 132 . 1 . 1 11 11 TRP NE1 N 15 129.916 0.000 . 1 . . . . . 11 TRP NE1 . 52990 1 133 . 1 . 1 12 12 LYS H H 1 7.576 0.001 . 1 . . . . . 12 LYS H . 52990 1 134 . 1 . 1 12 12 LYS HA H 1 4.103 0.015 . 1 . . . . . 12 LYS HA . 52990 1 135 . 1 . 1 12 12 LYS HB2 H 1 1.444 0.001 . 2 . . . . . 12 LYS HB2 . 52990 1 136 . 1 . 1 12 12 LYS HB3 H 1 1.317 0.000 . 2 . . . . . 12 LYS HB3 . 52990 1 137 . 1 . 1 12 12 LYS HG2 H 1 1.176 0.000 . 2 . . . . . 12 LYS HG2 . 52990 1 138 . 1 . 1 12 12 LYS HG3 H 1 1.098 0.000 . 2 . . . . . 12 LYS HG3 . 52990 1 139 . 1 . 1 12 12 LYS HD2 H 1 1.488 0.004 . 2 . . . . . 12 LYS HD2 . 52990 1 140 . 1 . 1 12 12 LYS HE2 H 1 2.814 0.000 . 2 . . . . . 12 LYS HE2 . 52990 1 141 . 1 . 1 12 12 LYS CA C 13 54.353 0.000 . 1 . . . . . 12 LYS CA . 52990 1 142 . 1 . 1 12 12 LYS CB C 13 33.549 0.004 . 1 . . . . . 12 LYS CB . 52990 1 143 . 1 . 1 12 12 LYS CG C 13 24.331 0.003 . 1 . . . . . 12 LYS CG . 52990 1 144 . 1 . 1 12 12 LYS CD C 13 28.754 0.000 . 1 . . . . . 12 LYS CD . 52990 1 145 . 1 . 1 12 12 LYS CE C 13 41.985 0.000 . 1 . . . . . 12 LYS CE . 52990 1 146 . 1 . 1 12 12 LYS N N 15 128.626 0.000 . 1 . . . . . 12 LYS N . 52990 1 147 . 1 . 1 13 13 NH2 HN1 H 1 7.317 0.000 . 2 . . . . . 13 NH2 H1 . 52990 1 148 . 1 . 1 13 13 NH2 HN2 H 1 6.643 0.000 . 2 . . . . . 13 NH2 H2 . 52990 1 149 . 1 . 1 13 13 NH2 N N 15 109.830 0.009 . 1 . . . . . 13 NH2 N . 52990 1 stop_ save_