################################### # 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 50575 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name chem_shifts_list_1 _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 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 ; 1H chemical shift error was set to 0.01 where 1D data were available, 0.02 for signals extracted from 2D spectra, and 0.05 for the hydroxyl proton. ; _Assigned_chem_shift_list.Details '1H-13C HMBC for used for assignment of CO groups.' _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' . . . 50575 1 3 '2D 1H-1H TOCSY' . . . 50575 1 4 '2D 1H-13C HSQC' . . . 50575 1 5 '2D 1H-15N HSQC' . . . 50575 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 3 $software_3 . . 50575 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 BMT C C 13 170.82 0.10 . 1 . . . . . 1 BMT C . 50575 1 2 . 1 . 1 1 1 BMT CA C 13 58.93 0.10 . 1 . . . . . 1 BMT Ca . 50575 1 3 . 1 . 1 1 1 BMT CB C 13 76.43 0.10 . 1 . . . . . 1 BMT Cb . 50575 1 4 . 1 . 1 1 1 BMT CG2 C 13 37.65 0.10 . 1 . . . . . 1 BMT Cg2 . 50575 1 5 . 1 . 1 1 1 BMT CD1 C 13 16.03 0.10 . 1 . . . . . 1 BMT Cd1 . 50575 1 6 . 1 . 1 1 1 BMT CD2 C 13 36.71 0.10 . 1 . . . . . 1 BMT Cd2 . 50575 1 7 . 1 . 1 1 1 BMT CE C 13 129.94 0.10 . 1 . . . . . 1 BMT Ce . 50575 1 8 . 1 . 1 1 1 BMT CZ C 13 126.31 0.10 . 1 . . . . . 1 BMT Cz . 50575 1 9 . 1 . 1 1 1 BMT CH C 13 17.95 0.10 . 1 . . . . . 1 BMT Ch . 50575 1 10 . 1 . 1 1 1 BMT NC C 13 35.45 0.10 . 1 . . . . . 1 BMT NC . 50575 1 11 . 1 . 1 1 1 BMT H H 1 3.477 0.01 . 1 . . . . . 1 BMT HN . 50575 1 12 . 1 . 1 1 1 BMT HA H 1 5.789 0.01 . 1 . . . . . 1 BMT Ha . 50575 1 13 . 1 . 1 1 1 BMT HB H 1 3.593 0.01 . 1 . . . . . 1 BMT Hb . 50575 1 14 . 1 . 1 1 1 BMT HG1 H 1 4.858 0.05 . 1 . . . . . 1 BMT Hg1 . 50575 1 15 . 1 . 1 1 1 BMT HG2 H 1 1.421 0.02 . 1 . . . . . 1 BMT Hg2 . 50575 1 16 . 1 . 1 1 1 BMT HD1 H 1 0.561 0.01 . 1 . . . . . 1 BMT Hd1 . 50575 1 17 . 1 . 1 1 1 BMT HD22 H 1 2.594 0.01 . 2 . . . . . 1 BMT Hd22 . 50575 1 18 . 1 . 1 1 1 BMT HD23 H 1 1.420 0.01 . 2 . . . . . 1 BMT Hd23 . 50575 1 19 . 1 . 1 1 1 BMT HE H 1 5.311 0.02 . 1 . . . . . 1 BMT He . 50575 1 20 . 1 . 1 1 1 BMT HZ H 1 5.338 0.02 . 1 . . . . . 1 BMT Hz . 50575 1 21 . 1 . 1 1 1 BMT HH H 1 1.617 0.01 . 1 . . . . . 1 BMT Hh . 50575 1 22 . 1 . 1 1 1 BMT NC N 15 115.77 0.10 . 1 . . . . . 1 BMT NC . 50575 1 23 . 1 . 1 2 2 ABU C C 13 174.43 0.10 . 1 . . . . . 2 ABU C . 50575 1 24 . 1 . 1 2 2 ABU CA C 13 49.24 0.10 . 1 . . . . . 2 ABU Ca . 50575 1 25 . 1 . 1 2 2 ABU CB C 13 25.26 0.10 . 1 . . . . . 2 ABU Cb . 50575 1 26 . 1 . 1 2 2 ABU CG C 13 10.31 0.10 . 1 . . . . . 2 ABU Cg . 50575 1 27 . 1 . 1 2 2 ABU H H 1 8.072 0.01 . 1 . . . . . 2 ABU H . 50575 1 28 . 1 . 1 2 2 ABU HA H 1 4.981 0.01 . 1 . . . . . 2 ABU Ha . 50575 1 29 . 1 . 1 2 2 ABU HB2 H 1 1.698 0.02 . 1 . . . . . 2 ABU Hb2 . 50575 1 30 . 1 . 1 2 2 ABU HB3 H 1 1.514 0.02 . 1 . . . . . 2 ABU Hb3 . 50575 1 31 . 1 . 1 2 2 ABU HG H 1 0.814 0.02 . 1 . . . . . 2 ABU Hg . 50575 1 32 . 1 . 1 2 2 ABU N N 15 118.21 0.10 . 1 . . . . . 2 ABU N . 50575 1 33 . 1 . 1 3 3 SAR C C 13 171.68 0.10 . 1 . . . . . 3 SAR C . 50575 1 34 . 1 . 1 3 3 SAR CA C 13 50.53 0.10 . 1 . . . . . 3 SAR Ca . 50575 1 35 . 1 . 1 3 3 SAR NC C 13 39.56 0.10 . 1 . . . . . 3 SAR NC . 50575 1 36 . 1 . 1 3 3 SAR H H 1 3.354 0.01 . 1 . . . . . 3 SAR HN . 50575 1 37 . 1 . 1 3 3 SAR HA2 H 1 4.737 0.02 . 2 . . . . . 3 SAR Ha2 . 50575 1 38 . 1 . 1 3 3 SAR HA3 H 1 3.191 0.01 . 2 . . . . . 3 SAR Ha3 . 50575 1 39 . 1 . 1 3 3 SAR NC N 15 112.53 0.10 . 1 . . . . . 3 SAR NC . 50575 1 40 . 1 . 1 4 4 MLE C C 13 169.880 0.10 . 1 . . . . . 4 MLE C . 50575 1 41 . 1 . 1 4 4 MLE CA C 13 55.66 0.10 . 1 . . . . . 4 MLE Ca . 50575 1 42 . 1 . 1 4 4 MLE CB C 13 36.17 0.10 . 1 . . . . . 4 MLE Cb . 50575 1 43 . 1 . 1 4 4 MLE CG C 13 24.81 0.10 . 1 . . . . . 4 MLE Cg . 50575 1 44 . 1 . 1 4 4 MLE CD1 C 13 23.44 0.10 . 1 . . . . . 4 MLE Cd1 . 50575 1 45 . 1 . 1 4 4 MLE CD2 C 13 21.10 0.10 . 1 . . . . . 4 MLE Cd2 . 50575 1 46 . 1 . 1 4 4 MLE NC C 13 31.49 0.10 . 1 . . . . . 4 MLE NC . 50575 1 47 . 1 . 1 4 4 MLE H H 1 3.112 0.01 . 1 . . . . . 4 MLE HN . 50575 1 48 . 1 . 1 4 4 MLE HA H 1 5.324 0.02 . 2 . . . . . 4 MLE Ha . 50575 1 49 . 1 . 1 4 4 MLE HB2 H 1 1.982 0.02 . 2 . . . . . 4 MLE Hb2 . 50575 1 50 . 1 . 1 4 4 MLE HB3 H 1 1.599 0.02 . 2 . . . . . 4 MLE Hb3 . 50575 1 51 . 1 . 1 4 4 MLE HG H 1 1.418 0.02 . 1 . . . . . 4 MLE Hg . 50575 1 52 . 1 . 1 4 4 MLE HD11 H 1 0.921 0.02 . 1 . . . . . 4 MLE Hd1 . 50575 1 53 . 1 . 1 4 4 MLE HD12 H 1 0.921 0.02 . 1 . . . . . 4 MLE Hd1 . 50575 1 54 . 1 . 1 4 4 MLE HD13 H 1 0.921 0.02 . 1 . . . . . 4 MLE Hd1 . 50575 1 55 . 1 . 1 4 4 MLE HD21 H 1 0.846 0.02 . 1 . . . . . 4 MLE Hd2 . 50575 1 56 . 1 . 1 4 4 MLE HD22 H 1 0.846 0.02 . 1 . . . . . 4 MLE Hd2 . 50575 1 57 . 1 . 1 4 4 MLE HD23 H 1 0.846 0.02 . 1 . . . . . 4 MLE Hd2 . 50575 1 58 . 1 . 1 4 4 MLE NC N 15 116.86 0.10 . 1 . . . . . 4 MLE NC . 50575 1 59 . 1 . 1 5 5 VAL C C 13 173.74 0.10 . 1 . . . . . 5 VAL C . 50575 1 60 . 1 . 1 5 5 VAL CA C 13 55.44 0.10 . 1 . . . . . 5 VAL Ca . 50575 1 61 . 1 . 1 5 5 VAL CB C 13 31.14 0.10 . 1 . . . . . 5 VAL Cb . 50575 1 62 . 1 . 1 5 5 VAL CG1 C 13 19.74 0.10 . 1 . . . . . 5 VAL Cg1 . 50575 1 63 . 1 . 1 5 5 VAL CG2 C 13 18.63 0.10 . 1 . . . . . 5 VAL Cg2 . 50575 1 64 . 1 . 1 5 5 VAL H H 1 7.419 0.01 . 1 . . . . . 5 VAL H . 50575 1 65 . 1 . 1 5 5 VAL HA H 1 4.752 0.01 . 1 . . . . . 5 VAL Ha . 50575 1 66 . 1 . 1 5 5 VAL HB H 1 2.412 0.01 . 1 . . . . . 5 VAL Hb . 50575 1 67 . 1 . 1 5 5 VAL HG11 H 1 1.069 0.01 . 1 . . . . . 5 VAL Hg1 . 50575 1 68 . 1 . 1 5 5 VAL HG12 H 1 1.069 0.01 . 1 . . . . . 5 VAL Hg1 . 50575 1 69 . 1 . 1 5 5 VAL HG13 H 1 1.069 0.01 . 1 . . . . . 5 VAL Hg1 . 50575 1 70 . 1 . 1 5 5 VAL HG21 H 1 0.935 0.02 . 1 . . . . . 5 VAL Hg2 . 50575 1 71 . 1 . 1 5 5 VAL HG22 H 1 0.935 0.02 . 1 . . . . . 5 VAL Hg2 . 50575 1 72 . 1 . 1 5 5 VAL HG23 H 1 0.935 0.02 . 1 . . . . . 5 VAL Hg2 . 50575 1 73 . 1 . 1 5 5 VAL N N 15 117.13 0.10 . 1 . . . . . 5 VAL N . 50575 1 74 . 1 . 1 6 6 MLE C C 13 171.31 0.10 . 1 . . . . . 6 MLE C . 50575 1 75 . 1 . 1 6 6 MLE CA C 13 57.06 0.10 . 1 . . . . . 6 MLE Ca . 50575 1 76 . 1 . 1 6 6 MLE CB C 13 39.00 0.10 . 1 . . . . . 6 MLE Cb . 50575 1 77 . 1 . 1 6 6 MLE CG C 13 25.18 0.20 . 1 . . . . . 6 MLE Cg . 50575 1 78 . 1 . 1 6 6 MLE CD1 C 13 22.54 0.10 . 1 . . . . . 6 MLE Cd1 . 50575 1 79 . 1 . 1 6 6 MLE CD2 C 13 24.12 0.10 . 1 . . . . . 6 MLE Cd2 . 50575 1 80 . 1 . 1 6 6 MLE NC C 13 31.88 0.10 . 1 . . . . . 6 MLE NC . 50575 1 81 . 1 . 1 6 6 MLE H H 1 3.249 0.01 . 1 . . . . . 6 MLE NH . 50575 1 82 . 1 . 1 6 6 MLE HA H 1 4.724 0.02 . 1 . . . . . 6 MLE Ha . 50575 1 83 . 1 . 1 6 6 MLE HB2 H 1 1.998 0.02 . 2 . . . . . 6 MLE Hb2 . 50575 1 84 . 1 . 1 6 6 MLE HB3 H 1 1.382 0.02 . 2 . . . . . 6 MLE Hb3 . 50575 1 85 . 1 . 1 6 6 MLE HG H 1 1.697 0.02 . 1 . . . . . 6 MLE Hg . 50575 1 86 . 1 . 1 6 6 MLE HD11 H 1 0.953 0.02 . 1 . . . . . 6 MLE Hd1 . 50575 1 87 . 1 . 1 6 6 MLE HD12 H 1 0.953 0.02 . 1 . . . . . 6 MLE Hd1 . 50575 1 88 . 1 . 1 6 6 MLE HD13 H 1 0.953 0.02 . 1 . . . . . 6 MLE Hd1 . 50575 1 89 . 1 . 1 6 6 MLE HD21 H 1 0.891 0.02 . 1 . . . . . 6 MLE Hd2 . 50575 1 90 . 1 . 1 6 6 MLE HD22 H 1 0.891 0.02 . 1 . . . . . 6 MLE Hd2 . 50575 1 91 . 1 . 1 6 6 MLE HD23 H 1 0.891 0.02 . 1 . . . . . 6 MLE Hd2 . 50575 1 92 . 1 . 1 6 6 MLE NC N 15 120.11 0.10 . 1 . . . . . 6 MLE NC . 50575 1 93 . 1 . 1 7 7 ALA C C 13 171.39 0.10 . 1 . . . . . 7 ALA C . 50575 1 94 . 1 . 1 7 7 ALA CA C 13 48.80 0.10 . 1 . . . . . 7 ALA Ca . 50575 1 95 . 1 . 1 7 7 ALA CB C 13 18.22 0.10 . 1 . . . . . 7 ALA Cb . 50575 1 96 . 1 . 1 7 7 ALA HA H 1 4.598 0.01 . 1 . . . . . 7 ALA Ha . 50575 1 97 . 1 . 1 7 7 ALA HB1 H 1 1.186 0.01 . 1 . . . . . 7 ALA Hb . 50575 1 98 . 1 . 1 7 7 ALA HB2 H 1 1.186 0.01 . 1 . . . . . 7 ALA Hb . 50575 1 99 . 1 . 1 7 7 ALA HB3 H 1 1.186 0.01 . 1 . . . . . 7 ALA Hb . 50575 1 100 . 1 . 1 7 7 ALA H H 1 8.391 0.01 . 1 . . . . . 7 ALA H . 50575 1 101 . 1 . 1 7 7 ALA N N 15 126.66 0.10 . 1 . . . . . 7 ALA N . 50575 1 102 . 1 . 1 8 8 DAL C C 13 174.40 0.10 . 1 . . . . . 8 DAL C . 50575 1 103 . 1 . 1 8 8 DAL CA C 13 46.89 0.10 . 1 . . . . . 8 DAL Ca . 50575 1 104 . 1 . 1 8 8 DAL CB C 13 18.51 0.10 . 1 . . . . . 8 DAL Cb . 50575 1 105 . 1 . 1 8 8 DAL HA H 1 4.723 0.02 . 1 . . . . . 8 DAL Ha . 50575 1 106 . 1 . 1 8 8 DAL HB1 H 1 1.313 0.01 . 1 . . . . . 8 DAL Hb . 50575 1 107 . 1 . 1 8 8 DAL HB2 H 1 1.313 0.01 . 1 . . . . . 8 DAL Hb . 50575 1 108 . 1 . 1 8 8 DAL HB3 H 1 1.313 0.01 . 1 . . . . . 8 DAL Hb . 50575 1 109 . 1 . 1 8 8 DAL H H 1 7.775 0.01 . 1 . . . . . 8 DAL H . 50575 1 110 . 1 . 1 8 8 DAL N N 15 115.91 0.10 . 1 . . . . . 8 DAL N . 50575 1 111 . 1 . 1 9 9 MLE C C 13 169.89 0.10 . 1 . . . . . 9 MLE C . 50575 1 112 . 1 . 1 9 9 MLE CA C 13 49.40 0.10 . 1 . . . . . 9 MLE Ca . 50575 1 113 . 1 . 1 9 9 MLE CB C 13 38.91 0.10 . 1 . . . . . 9 MLE Cb . 50575 1 114 . 1 . 1 9 9 MLE CG C 13 24.57 0.10 . 1 . . . . . 9 MLE Cg . 50575 1 115 . 1 . 1 9 9 MLE CD1 C 13 23.40 0.10 . 1 . . . . . 9 MLE Cd1 . 50575 1 116 . 1 . 1 9 9 MLE CD2 C 13 21.32 0.10 . 1 . . . . . 9 MLE Cd2 . 50575 1 117 . 1 . 1 9 9 MLE NC C 13 30.00 0.10 . 1 . . . . . 9 MLE NC . 50575 1 118 . 1 . 1 9 9 MLE H H 1 3.100 0.01 . 1 . . . . . 9 MLE NH . 50575 1 119 . 1 . 1 9 9 MLE HA H 1 5.659 0.01 . 1 . . . . . 9 MLE Ha . 50575 1 120 . 1 . 1 9 9 MLE HB2 H 1 2.093 0.02 . 2 . . . . . 9 MLE Hb2 . 50575 1 121 . 1 . 1 9 9 MLE HB3 H 1 1.291 0.02 . 2 . . . . . 9 MLE Hb3 . 50575 1 122 . 1 . 1 9 9 MLE HG H 1 1.359 0.02 . 1 . . . . . 9 MLE Hg . 50575 1 123 . 1 . 1 9 9 MLE HD11 H 1 0.938 0.02 . 1 . . . . . 9 MLE Hd1 . 50575 1 124 . 1 . 1 9 9 MLE HD12 H 1 0.938 0.02 . 1 . . . . . 9 MLE Hd1 . 50575 1 125 . 1 . 1 9 9 MLE HD13 H 1 0.938 0.02 . 1 . . . . . 9 MLE Hd1 . 50575 1 126 . 1 . 1 9 9 MLE HD21 H 1 0.840 0.02 . 1 . . . . . 9 MLE Hd2 . 50575 1 127 . 1 . 1 9 9 MLE HD22 H 1 0.840 0.02 . 1 . . . . . 9 MLE Hd2 . 50575 1 128 . 1 . 1 9 9 MLE HD23 H 1 0.840 0.02 . 1 . . . . . 9 MLE Hd2 . 50575 1 129 . 1 . 1 9 9 MLE NC N 15 113.58 0.10 . 1 . . . . . 9 MLE NC . 50575 1 130 . 1 . 1 10 10 MLE C C 13 168.49 0.10 . 1 . . . . . 10 MLE C . 50575 1 131 . 1 . 1 10 10 MLE CA C 13 57.77 0.10 . 1 . . . . . 10 MLE Ca . 50575 1 132 . 1 . 1 10 10 MLE CB C 13 38.27 0.10 . 1 . . . . . 10 MLE Cb . 50575 1 133 . 1 . 1 10 10 MLE CG C 13 24.64 0.10 . 1 . . . . . 10 MLE Cg . 50575 1 134 . 1 . 1 10 10 MLE CD1 C 13 22.79 0.20 . 2 . . . . . 10 MLE Cd1 . 50575 1 135 . 1 . 1 10 10 MLE CD2 C 13 22.85 0.20 . 2 . . . . . 10 MLE Cd2 . 50575 1 136 . 1 . 1 10 10 MLE NC C 13 29.08 0.10 . 1 . . . . . 10 MLE NC . 50575 1 137 . 1 . 1 10 10 MLE H H 1 2.846 0.01 . 1 . . . . . 10 MLE NH . 50575 1 138 . 1 . 1 10 10 MLE HA H 1 5.065 0.01 . 1 . . . . . 10 MLE Ha . 50575 1 139 . 1 . 1 10 10 MLE HB2 H 1 1.838 0.01 . 2 . . . . . 10 MLE Hb2 . 50575 1 140 . 1 . 1 10 10 MLE HB3 H 1 1.499 0.02 . 2 . . . . . 10 MLE Hb3 . 50575 1 141 . 1 . 1 10 10 MLE HG H 1 1.434 0.02 . 1 . . . . . 10 MLE Hg . 50575 1 142 . 1 . 1 10 10 MLE HD11 H 1 0.949 0.02 . 2 . . . . . 10 MLE Hd1 . 50575 1 143 . 1 . 1 10 10 MLE HD12 H 1 0.949 0.02 . 2 . . . . . 10 MLE Hd1 . 50575 1 144 . 1 . 1 10 10 MLE HD13 H 1 0.949 0.02 . 2 . . . . . 10 MLE Hd1 . 50575 1 145 . 1 . 1 10 10 MLE HD21 H 1 0.952 0.02 . 2 . . . . . 10 MLE Hd2 . 50575 1 146 . 1 . 1 10 10 MLE HD22 H 1 0.952 0.02 . 2 . . . . . 10 MLE Hd2 . 50575 1 147 . 1 . 1 10 10 MLE HD23 H 1 0.952 0.02 . 2 . . . . . 10 MLE Hd2 . 50575 1 148 . 1 . 1 10 10 MLE NC N 15 120.81 0.10 . 1 . . . . . 10 MLE NC . 50575 1 149 . 1 . 1 11 11 VAL C C 13 173.40 0.10 . 1 . . . . . 11 VAL C . 50575 1 150 . 1 . 1 11 11 VAL CA C 13 52.48 0.10 . 1 . . . . . 11 VAL Ca . 50575 1 151 . 1 . 1 11 11 VAL CB C 13 32.82 0.10 . 1 . . . . . 11 VAL Cb . 50575 1 152 . 1 . 1 11 11 VAL CG1 C 13 19.07 0.10 . 1 . . . . . 11 VAL Cg1 . 50575 1 153 . 1 . 1 11 11 VAL CG2 C 13 17.39 0.10 . 1 . . . . . 11 VAL Cg2 . 50575 1 154 . 1 . 1 11 11 VAL HA H 1 4.892 0.01 . 1 . . . . . 11 VAL Ha . 50575 1 155 . 1 . 1 11 11 VAL HB H 1 1.617 0.02 . 1 . . . . . 11 VAL Hb . 50575 1 156 . 1 . 1 11 11 VAL HG11 H 1 0.827 0.02 . 1 . . . . . 11 VAL Hg1 . 50575 1 157 . 1 . 1 11 11 VAL HG12 H 1 0.827 0.02 . 1 . . . . . 11 VAL Hg1 . 50575 1 158 . 1 . 1 11 11 VAL HG13 H 1 0.827 0.02 . 1 . . . . . 11 VAL Hg1 . 50575 1 159 . 1 . 1 11 11 VAL HG21 H 1 0.629 0.01 . 1 . . . . . 11 VAL Hg2 . 50575 1 160 . 1 . 1 11 11 VAL HG22 H 1 0.629 0.01 . 1 . . . . . 11 VAL Hg2 . 50575 1 161 . 1 . 1 11 11 VAL HG23 H 1 0.629 0.01 . 1 . . . . . 11 VAL Hg2 . 50575 1 162 . 1 . 1 11 11 VAL H H 1 7.035 0.01 . 1 . . . . . 11 VAL H . 50575 1 163 . 1 . 1 11 11 VAL N N 15 119.86 0.10 . 1 . . . . . 11 VAL N . 50575 1 stop_ save_