################################### # 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 30998 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 30998 1 2 '2D NOESY' . . . 30998 1 3 '2D ROESY' . . . 30998 1 4 '2D TOCSY' . . . 30998 1 5 '2D DQF-COSY' . . . 30998 1 6 '2D 1H-13C HSQC-ed' . . . 30998 1 7 '2D 1H-15N HSQC' . . . 30998 1 8 '2D 1H-13C HMBC' . . . 30998 1 9 '2D 1H-13C HSQC-TOCSY' . . . 30998 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 DAL H1 H 1 7.57 0.02 . . . . . . A 1 DAL H1 . 30998 1 2 . 1 . 1 1 1 DAL C C 13 170.5 0.2 . . . . . . A 1 DAL C . 30998 1 3 . 1 . 1 1 1 DAL N N 15 116.2 0.2 . . . . . . A 1 DAL N . 30998 1 4 . 1 . 1 1 1 DAL CA C 13 46.1 0.2 . . . . . . A 1 DAL CA . 30998 1 5 . 1 . 1 1 1 DAL CB C 13 17.5 0.2 . . . . . . A 1 DAL CB . 30998 1 6 . 1 . 1 1 1 DAL HA H 1 4.75 0.02 . . . . . . A 1 DAL HA . 30998 1 7 . 1 . 1 1 1 DAL HB1 H 1 1.15 0.02 . . . . . . A 1 DAL HB1 . 30998 1 8 . 1 . 1 2 2 DPR CA C 13 56.0 0.2 . . . . . . A 2 DPR CA . 30998 1 9 . 1 . 1 2 2 DPR CB C 13 29.6 0.2 . . . . . . A 2 DPR CB . 30998 1 10 . 1 . 1 2 2 DPR CD C 13 47.5 0.2 . . . . . . A 2 DPR CD . 30998 1 11 . 1 . 1 2 2 DPR CG C 13 25.2 0.2 . . . . . . A 2 DPR CG . 30998 1 12 . 1 . 1 2 2 DPR HA H 1 4.65 0.02 . . . . . . A 2 DPR HA . 30998 1 13 . 1 . 1 2 2 DPR HB2 H 1 2.08 0.02 . . . . . . A 2 DPR HB2 . 30998 1 14 . 1 . 1 2 2 DPR HB3 H 1 1.80 0.02 . . . . . . A 2 DPR HB3 . 30998 1 15 . 1 . 1 2 2 DPR HD2 H 1 3.61 0.02 . . . . . . A 2 DPR HD2 . 30998 1 16 . 1 . 1 2 2 DPR HD3 H 1 3.43 0.02 . . . . . . A 2 DPR HD3 . 30998 1 17 . 1 . 1 2 2 DPR HG2 H 1 2.16 0.02 . . . . . . A 2 DPR HG2 . 30998 1 18 . 1 . 1 2 2 DPR HG3 H 1 1.79 0.02 . . . . . . A 2 DPR HG3 . 30998 1 19 . 1 . 1 3 3 MLU C C 13 167.0 0.2 . . . . . . A 3 MLU C . 30998 1 20 . 1 . 1 3 3 MLU CA C 13 59.2 0.2 . . . . . . A 3 MLU CA . 30998 1 21 . 1 . 1 3 3 MLU CB C 13 36.8 0.2 . . . . . . A 3 MLU CB . 30998 1 22 . 1 . 1 3 3 MLU CD1 C 13 23.7 0.2 . . . . . . A 3 MLU CD1 . 30998 1 23 . 1 . 1 3 3 MLU CD2 C 13 22.4 0.2 . . . . . . A 3 MLU CD2 . 30998 1 24 . 1 . 1 3 3 MLU CG C 13 24.5 0.2 . . . . . . A 3 MLU CG . 30998 1 25 . 1 . 1 3 3 MLU CN C 13 29.7 0.2 . . . . . . A 3 MLU CN . 30998 1 26 . 1 . 1 3 3 MLU HA H 1 4.55 0.02 . . . . . . A 3 MLU HA . 30998 1 27 . 1 . 1 3 3 MLU HB2 H 1 1.83 0.02 . . . . . . A 3 MLU HB2 . 30998 1 28 . 1 . 1 3 3 MLU HB3 H 1 1.64 0.02 . . . . . . A 3 MLU HB3 . 30998 1 29 . 1 . 1 3 3 MLU HCN1 H 1 2.66 0.02 . . . . . . A 3 MLU HCN1 . 30998 1 30 . 1 . 1 3 3 MLU HD11 H 1 0.91 0.02 . . . . . . A 3 MLU HD11 . 30998 1 31 . 1 . 1 3 3 MLU HD21 H 1 0.89 0.02 . . . . . . A 3 MLU HD21 . 30998 1 32 . 1 . 1 3 3 MLU HG H 1 1.40 0.02 . . . . . . A 3 MLU HG . 30998 1 33 . 1 . 1 4 4 DVA H H 1 7.63 0.02 . . . . . . A 4 DVA H . 30998 1 34 . 1 . 1 4 4 DVA C C 13 170.6 0.2 . . . . . . A 4 DVA C . 30998 1 35 . 1 . 1 4 4 DVA N N 15 114.1 0.2 . . . . . . A 4 DVA N . 30998 1 36 . 1 . 1 4 4 DVA CA C 13 60.6 0.2 . . . . . . A 4 DVA CA . 30998 1 37 . 1 . 1 4 4 DVA CB C 13 30.4 0.2 . . . . . . A 4 DVA CB . 30998 1 38 . 1 . 1 4 4 DVA CG1 C 13 19.7 0.2 . . . . . . A 4 DVA CG1 . 30998 1 39 . 1 . 1 4 4 DVA CG2 C 13 18.9 0.2 . . . . . . A 4 DVA CG2 . 30998 1 40 . 1 . 1 4 4 DVA HA H 1 4.03 0.02 . . . . . . A 4 DVA HA . 30998 1 41 . 1 . 1 4 4 DVA HB H 1 2.00 0.02 . . . . . . A 4 DVA HB . 30998 1 42 . 1 . 1 4 4 DVA HG11 H 1 0.88 0.02 . . . . . . A 4 DVA HG11 . 30998 1 43 . 1 . 1 4 4 DVA HG21 H 1 0.85 0.02 . . . . . . A 4 DVA HG21 . 30998 1 44 . 1 . 1 5 5 DAL H H 1 7.57 0.02 . . . . . . A 5 DAL H . 30998 1 45 . 1 . 1 5 5 DAL C C 13 170.5 0.2 . . . . . . A 5 DAL C . 30998 1 46 . 1 . 1 5 5 DAL N N 15 116.2 0.2 . . . . . . A 5 DAL N . 30998 1 47 . 1 . 1 5 5 DAL CA C 13 46.1 0.2 . . . . . . A 5 DAL CA . 30998 1 48 . 1 . 1 5 5 DAL CB C 13 17.5 0.2 . . . . . . A 5 DAL CB . 30998 1 49 . 1 . 1 5 5 DAL HA H 1 4.75 0.02 . . . . . . A 5 DAL HA . 30998 1 50 . 1 . 1 5 5 DAL HB1 H 1 1.15 0.02 . . . . . . A 5 DAL HB1 . 30998 1 51 . 1 . 1 6 6 DPR CA C 13 56.0 0.2 . . . . . . A 6 DPR CA . 30998 1 52 . 1 . 1 6 6 DPR CB C 13 29.6 0.2 . . . . . . A 6 DPR CB . 30998 1 53 . 1 . 1 6 6 DPR CD C 13 47.5 0.2 . . . . . . A 6 DPR CD . 30998 1 54 . 1 . 1 6 6 DPR CG C 13 25.2 0.2 . . . . . . A 6 DPR CG . 30998 1 55 . 1 . 1 6 6 DPR HA H 1 4.65 0.02 . . . . . . A 6 DPR HA . 30998 1 56 . 1 . 1 6 6 DPR HB2 H 1 2.08 0.02 . . . . . . A 6 DPR HB2 . 30998 1 57 . 1 . 1 6 6 DPR HB3 H 1 1.80 0.02 . . . . . . A 6 DPR HB3 . 30998 1 58 . 1 . 1 6 6 DPR HD2 H 1 3.61 0.02 . . . . . . A 6 DPR HD2 . 30998 1 59 . 1 . 1 6 6 DPR HD3 H 1 3.43 0.02 . . . . . . A 6 DPR HD3 . 30998 1 60 . 1 . 1 6 6 DPR HG2 H 1 2.16 0.02 . . . . . . A 6 DPR HG2 . 30998 1 61 . 1 . 1 6 6 DPR HG3 H 1 1.79 0.02 . . . . . . A 6 DPR HG3 . 30998 1 62 . 1 . 1 7 7 MLU C C 13 170.0 0.2 . . . . . . A 7 MLU C . 30998 1 63 . 1 . 1 7 7 MLU CA C 13 59.2 0.2 . . . . . . A 7 MLU CA . 30998 1 64 . 1 . 1 7 7 MLU CB C 13 36.8 0.2 . . . . . . A 7 MLU CB . 30998 1 65 . 1 . 1 7 7 MLU CD1 C 13 23.7 0.2 . . . . . . A 7 MLU CD1 . 30998 1 66 . 1 . 1 7 7 MLU CD2 C 13 22.4 0.2 . . . . . . A 7 MLU CD2 . 30998 1 67 . 1 . 1 7 7 MLU CG C 13 24.5 0.2 . . . . . . A 7 MLU CG . 30998 1 68 . 1 . 1 7 7 MLU CN C 13 29.7 0.2 . . . . . . A 7 MLU CN . 30998 1 69 . 1 . 1 7 7 MLU HA H 1 4.55 0.02 . . . . . . A 7 MLU HA . 30998 1 70 . 1 . 1 7 7 MLU HB2 H 1 1.83 0.02 . . . . . . A 7 MLU HB2 . 30998 1 71 . 1 . 1 7 7 MLU HB3 H 1 1.64 0.02 . . . . . . A 7 MLU HB3 . 30998 1 72 . 1 . 1 7 7 MLU HCN1 H 1 2.66 0.02 . . . . . . A 7 MLU HCN1 . 30998 1 73 . 1 . 1 7 7 MLU HD11 H 1 0.91 0.02 . . . . . . A 7 MLU HD11 . 30998 1 74 . 1 . 1 7 7 MLU HD21 H 1 0.89 0.02 . . . . . . A 7 MLU HD21 . 30998 1 75 . 1 . 1 7 7 MLU HG H 1 1.407 0.02 . . . . . . A 7 MLU HG . 30998 1 76 . 1 . 1 8 8 DVA H H 1 7.63 0.02 . . . . . . A 8 DVA H . 30998 1 77 . 1 . 1 8 8 DVA C C 13 171.0 0.2 . . . . . . A 8 DVA C . 30998 1 78 . 1 . 1 8 8 DVA N N 15 114.1 0.2 . . . . . . A 8 DVA N . 30998 1 79 . 1 . 1 8 8 DVA CA C 13 60.6 0.2 . . . . . . A 8 DVA CA . 30998 1 80 . 1 . 1 8 8 DVA CB C 13 30.4 0.2 . . . . . . A 8 DVA CB . 30998 1 81 . 1 . 1 8 8 DVA CG1 C 13 19.7 0.2 . . . . . . A 8 DVA CG1 . 30998 1 82 . 1 . 1 8 8 DVA CG2 C 13 18.9 0.2 . . . . . . A 8 DVA CG2 . 30998 1 83 . 1 . 1 8 8 DVA HA H 1 4.03 0.02 . . . . . . A 8 DVA HA . 30998 1 84 . 1 . 1 8 8 DVA HB H 1 2.00 0.02 . . . . . . A 8 DVA HB . 30998 1 85 . 1 . 1 8 8 DVA HG11 H 1 0.88 0.02 . . . . . . A 8 DVA HG11 . 30998 1 86 . 1 . 1 8 8 DVA HG21 H 1 0.85 0.02 . . . . . . A 8 DVA HG21 . 30998 1 87 . 2 . 1 1 1 DAL H1 H 1 7.36 0.02 . . . . . . B 21 DAL H1 . 30998 1 88 . 2 . 1 1 1 DAL N N 15 114.1 0.2 . . . . . . B 21 DAL N . 30998 1 89 . 2 . 1 1 1 DAL CA C 13 47.6 0.2 . . . . . . B 21 DAL CA . 30998 1 90 . 2 . 1 1 1 DAL CB C 13 17.0 0.2 . . . . . . B 21 DAL CB . 30998 1 91 . 2 . 1 1 1 DAL HA H 1 4.60 0.02 . . . . . . B 21 DAL HA . 30998 1 92 . 2 . 1 1 1 DAL HB1 H 1 1.17 0.02 . . . . . . B 21 DAL HB1 . 30998 1 93 . 2 . 1 2 2 DPR CA C 13 56.5 0.2 . . . . . . B 22 DPR CA . 30998 1 94 . 2 . 1 2 2 DPR CB C 13 29.2 0.2 . . . . . . B 22 DPR CB . 30998 1 95 . 2 . 1 2 2 DPR CD C 13 47.3 0.2 . . . . . . B 22 DPR CD . 30998 1 96 . 2 . 1 2 2 DPR CG C 13 25.3 0.2 . . . . . . B 22 DPR CG . 30998 1 97 . 2 . 1 2 2 DPR HA H 1 4.82 0.02 . . . . . . B 22 DPR HA . 30998 1 98 . 2 . 1 2 2 DPR HB2 H 1 2.06 0.02 . . . . . . B 22 DPR HB2 . 30998 1 99 . 2 . 1 2 2 DPR HB3 H 1 1.73 0.02 . . . . . . B 22 DPR HB3 . 30998 1 100 . 2 . 1 2 2 DPR HD2 H 1 3.59 0.02 . . . . . . B 22 DPR HD2 . 30998 1 101 . 2 . 1 2 2 DPR HD3 H 1 3.45 0.02 . . . . . . B 22 DPR HD3 . 30998 1 102 . 2 . 1 2 2 DPR HG2 H 1 2.13 0.02 . . . . . . B 22 DPR HG2 . 30998 1 103 . 2 . 1 2 2 DPR HG3 H 1 1.89 0.02 . . . . . . B 22 DPR HG3 . 30998 1 104 . 2 . 1 3 3 MLU C C 13 169.8 0.2 . . . . . . B 23 MLU C . 30998 1 105 . 2 . 1 3 3 MLU CA C 13 59.0 0.2 . . . . . . B 23 MLU CA . 30998 1 106 . 2 . 1 3 3 MLU CB C 13 36.3 0.2 . . . . . . B 23 MLU CB . 30998 1 107 . 2 . 1 3 3 MLU CD1 C 13 24.0 0.2 . . . . . . B 23 MLU CD1 . 30998 1 108 . 2 . 1 3 3 MLU CD2 C 13 22.5 0.2 . . . . . . B 23 MLU CD2 . 30998 1 109 . 2 . 1 3 3 MLU CG C 13 24.4 0.2 . . . . . . B 23 MLU CG . 30998 1 110 . 2 . 1 3 3 MLU CN C 13 29.3 0.2 . . . . . . B 23 MLU CN . 30998 1 111 . 2 . 1 3 3 MLU HA H 1 4.70 0.02 . . . . . . B 23 MLU HA . 30998 1 112 . 2 . 1 3 3 MLU HB2 H 1 1.81 0.02 . . . . . . B 23 MLU HB2 . 30998 1 113 . 2 . 1 3 3 MLU HB3 H 1 1.63 0.02 . . . . . . B 23 MLU HB3 . 30998 1 114 . 2 . 1 3 3 MLU HCN1 H 1 2.60 0.02 . . . . . . B 23 MLU HCN1 . 30998 1 115 . 2 . 1 3 3 MLU HD11 H 1 0.91 0.02 . . . . . . B 23 MLU HD11 . 30998 1 116 . 2 . 1 3 3 MLU HD21 H 1 0.89 0.02 . . . . . . B 23 MLU HD21 . 30998 1 117 . 2 . 1 3 3 MLU HG H 1 1.32 0.02 . . . . . . B 23 MLU HG . 30998 1 118 . 2 . 1 4 4 DVA H H 1 8.43 0.02 . . . . . . B 24 DVA H . 30998 1 119 . 2 . 1 4 4 DVA N N 15 115.6 0.2 . . . . . . B 24 DVA N . 30998 1 120 . 2 . 1 4 4 DVA CA C 13 61.0 0.2 . . . . . . B 24 DVA CA . 30998 1 121 . 2 . 1 4 4 DVA CB C 13 30.6 0.2 . . . . . . B 24 DVA CB . 30998 1 122 . 2 . 1 4 4 DVA CG1 C 13 19.6 0.2 . . . . . . B 24 DVA CG1 . 30998 1 123 . 2 . 1 4 4 DVA CG2 C 13 19.2 0.2 . . . . . . B 24 DVA CG2 . 30998 1 124 . 2 . 1 4 4 DVA HA H 1 4.01 0.02 . . . . . . B 24 DVA HA . 30998 1 125 . 2 . 1 4 4 DVA HB H 1 2.03 0.02 . . . . . . B 24 DVA HB . 30998 1 126 . 2 . 1 4 4 DVA HG11 H 1 0.85 0.02 . . . . . . B 24 DVA HG11 . 30998 1 127 . 2 . 1 4 4 DVA HG21 H 1 0.86 0.02 . . . . . . B 24 DVA HG21 . 30998 1 128 . 2 . 1 5 5 DAL H H 1 7.35 0.02 . . . . . . B 25 DAL H . 30998 1 129 . 2 . 1 5 5 DAL N N 15 117.3 0.2 . . . . . . B 25 DAL N . 30998 1 130 . 2 . 1 5 5 DAL CA C 13 46.1 0.2 . . . . . . B 25 DAL CA . 30998 1 131 . 2 . 1 5 5 DAL CB C 13 18.2 0.2 . . . . . . B 25 DAL CB . 30998 1 132 . 2 . 1 5 5 DAL HA H 1 4.76 0.02 . . . . . . B 25 DAL HA . 30998 1 133 . 2 . 1 5 5 DAL HB1 H 1 1.13 0.02 . . . . . . B 25 DAL HB1 . 30998 1 134 . 2 . 1 6 6 DPR CA C 13 57.6 0.2 . . . . . . B 26 DPR CA . 30998 1 135 . 2 . 1 6 6 DPR CB C 13 29.12 0.2 . . . . . . B 26 DPR CB . 30998 1 136 . 2 . 1 6 6 DPR CD C 13 48.1 0.2 . . . . . . B 26 DPR CD . 30998 1 137 . 2 . 1 6 6 DPR CG C 13 25.3 0.2 . . . . . . B 26 DPR CG . 30998 1 138 . 2 . 1 6 6 DPR HA H 1 4.61 0.02 . . . . . . B 26 DPR HA . 30998 1 139 . 2 . 1 6 6 DPR HB2 H 1 2.22 0.02 . . . . . . B 26 DPR HB2 . 30998 1 140 . 2 . 1 6 6 DPR HB3 H 1 1.76 0.02 . . . . . . B 26 DPR HB3 . 30998 1 141 . 2 . 1 6 6 DPR HD2 H 1 3.67 0.02 . . . . . . B 26 DPR HD2 . 30998 1 142 . 2 . 1 6 6 DPR HD3 H 1 3.67 0.02 . . . . . . B 26 DPR HD3 . 30998 1 143 . 2 . 1 6 6 DPR HG2 H 1 2.06 0.02 . . . . . . B 26 DPR HG2 . 30998 1 144 . 2 . 1 6 6 DPR HG3 H 1 1.89 0.02 . . . . . . B 26 DPR HG3 . 30998 1 145 . 2 . 1 7 7 MLU CA C 13 68.4 0.2 . . . . . . B 27 MLU CA . 30998 1 146 . 2 . 1 7 7 MLU CB C 13 38.3 0.2 . . . . . . B 27 MLU CB . 30998 1 147 . 2 . 1 7 7 MLU CD1 C 13 23.5 0.2 . . . . . . B 27 MLU CD1 . 30998 1 148 . 2 . 1 7 7 MLU CD2 C 13 22.1 0.2 . . . . . . B 27 MLU CD2 . 30998 1 149 . 2 . 1 7 7 MLU CG C 13 25.3 0.2 . . . . . . B 27 MLU CG . 30998 1 150 . 2 . 1 7 7 MLU CN C 13 40.9 0.2 . . . . . . B 27 MLU CN . 30998 1 151 . 2 . 1 7 7 MLU HA H 1 3.70 0.02 . . . . . . B 27 MLU HA . 30998 1 152 . 2 . 1 7 7 MLU HB2 H 1 2.22 0.02 . . . . . . B 27 MLU HB2 . 30998 1 153 . 2 . 1 7 7 MLU HB3 H 1 1.66 0.02 . . . . . . B 27 MLU HB3 . 30998 1 154 . 2 . 1 7 7 MLU HCN1 H 1 3.22 0.02 . . . . . . B 27 MLU HCN1 . 30998 1 155 . 2 . 1 7 7 MLU HD11 H 1 0.87 0.02 . . . . . . B 27 MLU HD11 . 30998 1 156 . 2 . 1 7 7 MLU HD21 H 1 0.88 0.02 . . . . . . B 27 MLU HD21 . 30998 1 157 . 2 . 1 7 7 MLU HG H 1 1.42 0.02 . . . . . . B 27 MLU HG . 30998 1 158 . 2 . 1 8 8 DVA H H 1 7.96 0.02 . . . . . . B 28 DVA H . 30998 1 159 . 2 . 1 8 8 DVA C C 13 170.8 0.2 . . . . . . B 28 DVA C . 30998 1 160 . 2 . 1 8 8 DVA N N 15 112.3 0.2 . . . . . . B 28 DVA N . 30998 1 161 . 2 . 1 8 8 DVA CA C 13 60.2 0.2 . . . . . . B 28 DVA CA . 30998 1 162 . 2 . 1 8 8 DVA CB C 13 31.3 0.2 . . . . . . B 28 DVA CB . 30998 1 163 . 2 . 1 8 8 DVA CG1 C 13 19.5 0.2 . . . . . . B 28 DVA CG1 . 30998 1 164 . 2 . 1 8 8 DVA CG2 C 13 18.4 0.2 . . . . . . B 28 DVA CG2 . 30998 1 165 . 2 . 1 8 8 DVA HA H 1 4.01 0.02 . . . . . . B 28 DVA HA . 30998 1 166 . 2 . 1 8 8 DVA HB H 1 1.84 0.02 . . . . . . B 28 DVA HB . 30998 1 167 . 2 . 1 8 8 DVA HG11 H 1 0.84 0.02 . . . . . . B 28 DVA HG11 . 30998 1 168 . 2 . 1 8 8 DVA HG21 H 1 0.77 0.02 . . . . . . B 28 DVA HG21 . 30998 1 stop_ save_