################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 28030 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.02 _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 'As explained in Nature Communications 2019, 10, Article number: 1320. https://doi.org/10.1038/s41467-019-09251-5' _Assigned_chem_shift_list.Details 'TROSY offset: all 1H; all 13C.' _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-13C HMQC' . . . 28030 1 2 '2D 1H-13C HMQC' . . . 28030 1 3 '2D 1H-13C HMQC' . . . 28030 1 4 '2D 1H-13C HMQC' . . . 28030 1 5 '2D 1H-13C HMQC' . . . 28030 1 6 '4D HMQC-NOESY-HMQC' . . . 28030 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 $MAP-XSII . . 28030 1 2 $TOPSPIN . . 28030 1 3 $CCPNMR . . 28030 1 4 $CH3Shift . . 28030 1 5 $SHIFTX2 . . 28030 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 9 9 VAL HG21 H 1 0.418 0.005 . 1 . . . . . 229 VAL HG21 . 28030 1 2 . 1 . 1 9 9 VAL HG22 H 1 0.418 0.005 . 1 . . . . . 229 VAL HG22 . 28030 1 3 . 1 . 1 9 9 VAL HG23 H 1 0.418 0.005 . 1 . . . . . 229 VAL HG23 . 28030 1 4 . 1 . 1 9 9 VAL CG2 C 13 19.226 0.020 . 1 . . . . . 229 VAL CG2 . 28030 1 5 . 1 . 1 11 11 ILE HD11 H 1 0.686 0.005 . 1 . . . . . 231 ILE HD11 . 28030 1 6 . 1 . 1 11 11 ILE HD12 H 1 0.686 0.005 . 1 . . . . . 231 ILE HD12 . 28030 1 7 . 1 . 1 11 11 ILE HD13 H 1 0.686 0.005 . 1 . . . . . 231 ILE HD13 . 28030 1 8 . 1 . 1 11 11 ILE CD1 C 13 14.367 0.020 . 1 . . . . . 231 ILE CD1 . 28030 1 9 . 1 . 1 12 12 LEU HD21 H 1 0.983 0.005 . 1 . . . . . 232 LEU HD21 . 28030 1 10 . 1 . 1 12 12 LEU HD22 H 1 0.983 0.005 . 1 . . . . . 232 LEU HD22 . 28030 1 11 . 1 . 1 12 12 LEU HD23 H 1 0.983 0.005 . 1 . . . . . 232 LEU HD23 . 28030 1 12 . 1 . 1 12 12 LEU CD2 C 13 23.079 0.020 . 1 . . . . . 232 LEU CD2 . 28030 1 13 . 1 . 1 14 14 VAL HG21 H 1 1.316 0.005 . 1 . . . . . 234 VAL HG21 . 28030 1 14 . 1 . 1 14 14 VAL HG22 H 1 1.316 0.005 . 1 . . . . . 234 VAL HG22 . 28030 1 15 . 1 . 1 14 14 VAL HG23 H 1 1.316 0.005 . 1 . . . . . 234 VAL HG23 . 28030 1 16 . 1 . 1 14 14 VAL CG2 C 13 23.926 0.020 . 1 . . . . . 234 VAL CG2 . 28030 1 17 . 1 . 1 17 17 MET HE1 H 1 1.983 0.005 . 1 . . . . . 237 MET HE1 . 28030 1 18 . 1 . 1 17 17 MET HE2 H 1 1.983 0.005 . 1 . . . . . 237 MET HE2 . 28030 1 19 . 1 . 1 17 17 MET HE3 H 1 1.983 0.005 . 1 . . . . . 237 MET HE3 . 28030 1 20 . 1 . 1 17 17 MET CE C 13 15.447 0.020 . 1 . . . . . 237 MET CE . 28030 1 21 . 1 . 1 24 24 ILE HD11 H 1 0.800 0.005 . 1 . . . . . 244 ILE HD11 . 28030 1 22 . 1 . 1 24 24 ILE HD12 H 1 0.800 0.005 . 1 . . . . . 244 ILE HD12 . 28030 1 23 . 1 . 1 24 24 ILE HD13 H 1 0.800 0.005 . 1 . . . . . 244 ILE HD13 . 28030 1 24 . 1 . 1 24 24 ILE CD1 C 13 15.414 0.020 . 1 . . . . . 244 ILE CD1 . 28030 1 25 . 1 . 1 26 26 LEU HD21 H 1 0.840 0.005 . 1 . . . . . 246 LEU HD21 . 28030 1 26 . 1 . 1 26 26 LEU HD22 H 1 0.840 0.005 . 1 . . . . . 246 LEU HD22 . 28030 1 27 . 1 . 1 26 26 LEU HD23 H 1 0.840 0.005 . 1 . . . . . 246 LEU HD23 . 28030 1 28 . 1 . 1 26 26 LEU CD2 C 13 24.524 0.020 . 1 . . . . . 246 LEU CD2 . 28030 1 29 . 1 . 1 29 29 LEU HD21 H 1 0.653 0.005 . 1 . . . . . 249 LEU HD21 . 28030 1 30 . 1 . 1 29 29 LEU HD22 H 1 0.653 0.005 . 1 . . . . . 249 LEU HD22 . 28030 1 31 . 1 . 1 29 29 LEU HD23 H 1 0.653 0.005 . 1 . . . . . 249 LEU HD23 . 28030 1 32 . 1 . 1 29 29 LEU CD2 C 13 24.582 0.020 . 1 . . . . . 249 LEU CD2 . 28030 1 33 . 1 . 1 36 36 ALA HB1 H 1 1.272 0.005 . 1 . . . . . 256 ALA HB1 . 28030 1 34 . 1 . 1 36 36 ALA HB2 H 1 1.272 0.005 . 1 . . . . . 256 ALA HB2 . 28030 1 35 . 1 . 1 36 36 ALA HB3 H 1 1.272 0.005 . 1 . . . . . 256 ALA HB3 . 28030 1 36 . 1 . 1 36 36 ALA CB C 13 18.661 0.020 . 1 . . . . . 256 ALA CB . 28030 1 37 . 1 . 1 38 38 VAL HG21 H 1 0.961 0.005 . 1 . . . . . 258 VAL HG21 . 28030 1 38 . 1 . 1 38 38 VAL HG22 H 1 0.961 0.005 . 1 . . . . . 258 VAL HG22 . 28030 1 39 . 1 . 1 38 38 VAL HG23 H 1 0.961 0.005 . 1 . . . . . 258 VAL HG23 . 28030 1 40 . 1 . 1 38 38 VAL CG2 C 13 20.936 0.020 . 1 . . . . . 258 VAL CG2 . 28030 1 41 . 1 . 1 39 39 VAL HG21 H 1 0.268 0.005 . 1 . . . . . 259 VAL HG21 . 28030 1 42 . 1 . 1 39 39 VAL HG22 H 1 0.268 0.005 . 1 . . . . . 259 VAL HG22 . 28030 1 43 . 1 . 1 39 39 VAL HG23 H 1 0.268 0.005 . 1 . . . . . 259 VAL HG23 . 28030 1 44 . 1 . 1 39 39 VAL CG2 C 13 20.488 0.020 . 1 . . . . . 259 VAL CG2 . 28030 1 45 . 1 . 1 51 51 VAL HG21 H 1 0.741 0.005 . 1 . . . . . 271 VAL HG21 . 28030 1 46 . 1 . 1 51 51 VAL HG22 H 1 0.741 0.005 . 1 . . . . . 271 VAL HG22 . 28030 1 47 . 1 . 1 51 51 VAL HG23 H 1 0.741 0.005 . 1 . . . . . 271 VAL HG23 . 28030 1 48 . 1 . 1 51 51 VAL CG2 C 13 20.704 0.020 . 1 . . . . . 271 VAL CG2 . 28030 1 49 . 1 . 1 52 52 LEU HD21 H 1 0.686 0.005 . 1 . . . . . 272 LEU HD21 . 28030 1 50 . 1 . 1 52 52 LEU HD22 H 1 0.686 0.005 . 1 . . . . . 272 LEU HD22 . 28030 1 51 . 1 . 1 52 52 LEU HD23 H 1 0.686 0.005 . 1 . . . . . 272 LEU HD23 . 28030 1 52 . 1 . 1 52 52 LEU CD2 C 13 23.727 0.020 . 1 . . . . . 272 LEU CD2 . 28030 1 53 . 1 . 1 53 53 LEU HD21 H 1 0.939 0.005 . 1 . . . . . 273 LEU HD21 . 28030 1 54 . 1 . 1 53 53 LEU HD22 H 1 0.939 0.005 . 1 . . . . . 273 LEU HD22 . 28030 1 55 . 1 . 1 53 53 LEU HD23 H 1 0.939 0.005 . 1 . . . . . 273 LEU HD23 . 28030 1 56 . 1 . 1 53 53 LEU CD2 C 13 23.129 0.020 . 1 . . . . . 273 LEU CD2 . 28030 1 57 . 1 . 1 58 58 LEU HD21 H 1 0.334 0.005 . 1 . . . . . 278 LEU HD21 . 28030 1 58 . 1 . 1 58 58 LEU HD22 H 1 0.334 0.005 . 1 . . . . . 278 LEU HD22 . 28030 1 59 . 1 . 1 58 58 LEU HD23 H 1 0.334 0.005 . 1 . . . . . 278 LEU HD23 . 28030 1 60 . 1 . 1 58 58 LEU CD2 C 13 23.627 0.020 . 1 . . . . . 278 LEU CD2 . 28030 1 61 . 1 . 1 61 61 VAL HG21 H 1 0.400 0.005 . 1 . . . . . 281 VAL HG21 . 28030 1 62 . 1 . 1 61 61 VAL HG22 H 1 0.400 0.005 . 1 . . . . . 281 VAL HG22 . 28030 1 63 . 1 . 1 61 61 VAL HG23 H 1 0.400 0.005 . 1 . . . . . 281 VAL HG23 . 28030 1 64 . 1 . 1 61 61 VAL CG2 C 13 18.528 0.020 . 1 . . . . . 281 VAL CG2 . 28030 1 65 . 1 . 1 63 63 ILE HD11 H 1 0.671 0.005 . 1 . . . . . 283 ILE HD11 . 28030 1 66 . 1 . 1 63 63 ILE HD12 H 1 0.671 0.005 . 1 . . . . . 283 ILE HD12 . 28030 1 67 . 1 . 1 63 63 ILE HD13 H 1 0.671 0.005 . 1 . . . . . 283 ILE HD13 . 28030 1 68 . 1 . 1 63 63 ILE CD1 C 13 14.168 0.020 . 1 . . . . . 283 ILE CD1 . 28030 1 69 . 1 . 1 70 70 VAL HG21 H 1 0.536 0.005 . 1 . . . . . 290 VAL HG21 . 28030 1 70 . 1 . 1 70 70 VAL HG22 H 1 0.536 0.005 . 1 . . . . . 290 VAL HG22 . 28030 1 71 . 1 . 1 70 70 VAL HG23 H 1 0.536 0.005 . 1 . . . . . 290 VAL HG23 . 28030 1 72 . 1 . 1 70 70 VAL CG2 C 13 17.689 0.020 . 1 . . . . . 290 VAL CG2 . 28030 1 73 . 1 . 1 73 73 ILE HD11 H 1 0.602 0.005 . 1 . . . . . 293 ILE HD11 . 28030 1 74 . 1 . 1 73 73 ILE HD12 H 1 0.602 0.005 . 1 . . . . . 293 ILE HD12 . 28030 1 75 . 1 . 1 73 73 ILE HD13 H 1 0.602 0.005 . 1 . . . . . 293 ILE HD13 . 28030 1 76 . 1 . 1 73 73 ILE CD1 C 13 12.914 0.020 . 1 . . . . . 293 ILE CD1 . 28030 1 77 . 1 . 1 74 74 ALA HB1 H 1 1.327 0.005 . 1 . . . . . 294 ALA HB1 . 28030 1 78 . 1 . 1 74 74 ALA HB2 H 1 1.327 0.005 . 1 . . . . . 294 ALA HB2 . 28030 1 79 . 1 . 1 74 74 ALA HB3 H 1 1.327 0.005 . 1 . . . . . 294 ALA HB3 . 28030 1 80 . 1 . 1 74 74 ALA CB C 13 18.146 0.020 . 1 . . . . . 294 ALA CB . 28030 1 81 . 1 . 1 81 81 MET HE1 H 1 1.360 0.005 . 1 . . . . . 301 MET HE1 . 28030 1 82 . 1 . 1 81 81 MET HE2 H 1 1.360 0.005 . 1 . . . . . 301 MET HE2 . 28030 1 83 . 1 . 1 81 81 MET HE3 H 1 1.360 0.005 . 1 . . . . . 301 MET HE3 . 28030 1 84 . 1 . 1 81 81 MET CE C 13 18.271 0.020 . 1 . . . . . 301 MET CE . 28030 1 85 . 1 . 1 83 83 LEU HD21 H 1 0.844 0.005 . 1 . . . . . 303 LEU HD21 . 28030 1 86 . 1 . 1 83 83 LEU HD22 H 1 0.844 0.005 . 1 . . . . . 303 LEU HD22 . 28030 1 87 . 1 . 1 83 83 LEU HD23 H 1 0.844 0.005 . 1 . . . . . 303 LEU HD23 . 28030 1 88 . 1 . 1 83 83 LEU CD2 C 13 23.237 0.020 . 1 . . . . . 303 LEU CD2 . 28030 1 89 . 1 . 1 84 84 ALA HB1 H 1 1.437 0.005 . 1 . . . . . 304 ALA HB1 . 28030 1 90 . 1 . 1 84 84 ALA HB2 H 1 1.437 0.005 . 1 . . . . . 304 ALA HB2 . 28030 1 91 . 1 . 1 84 84 ALA HB3 H 1 1.437 0.005 . 1 . . . . . 304 ALA HB3 . 28030 1 92 . 1 . 1 84 84 ALA CB C 13 21.808 0.020 . 1 . . . . . 304 ALA CB . 28030 1 93 . 1 . 1 86 86 LEU HD21 H 1 0.697 0.005 . 1 . . . . . 306 LEU HD21 . 28030 1 94 . 1 . 1 86 86 LEU HD22 H 1 0.697 0.005 . 1 . . . . . 306 LEU HD22 . 28030 1 95 . 1 . 1 86 86 LEU HD23 H 1 0.697 0.005 . 1 . . . . . 306 LEU HD23 . 28030 1 96 . 1 . 1 86 86 LEU CD2 C 13 23.336 0.020 . 1 . . . . . 306 LEU CD2 . 28030 1 97 . 1 . 1 97 97 ILE HD11 H 1 0.866 0.005 . 1 . . . . . 317 ILE HD11 . 28030 1 98 . 1 . 1 97 97 ILE HD12 H 1 0.866 0.005 . 1 . . . . . 317 ILE HD12 . 28030 1 99 . 1 . 1 97 97 ILE HD13 H 1 0.866 0.005 . 1 . . . . . 317 ILE HD13 . 28030 1 100 . 1 . 1 97 97 ILE CD1 C 13 13.321 0.020 . 1 . . . . . 317 ILE CD1 . 28030 1 101 . 1 . 1 99 99 ALA HB1 H 1 0.675 0.005 . 1 . . . . . 319 ALA HB1 . 28030 1 102 . 1 . 1 99 99 ALA HB2 H 1 0.675 0.005 . 1 . . . . . 319 ALA HB2 . 28030 1 103 . 1 . 1 99 99 ALA HB3 H 1 0.675 0.005 . 1 . . . . . 319 ALA HB3 . 28030 1 104 . 1 . 1 99 99 ALA CB C 13 17.606 0.020 . 1 . . . . . 319 ALA CB . 28030 1 105 . 1 . 1 101 101 LEU HD21 H 1 0.807 0.005 . 1 . . . . . 321 LEU HD21 . 28030 1 106 . 1 . 1 101 101 LEU HD22 H 1 0.807 0.005 . 1 . . . . . 321 LEU HD22 . 28030 1 107 . 1 . 1 101 101 LEU HD23 H 1 0.807 0.005 . 1 . . . . . 321 LEU HD23 . 28030 1 108 . 1 . 1 101 101 LEU CD2 C 13 21.908 0.020 . 1 . . . . . 321 LEU CD2 . 28030 1 109 . 1 . 1 107 107 VAL HG21 H 1 0.679 0.005 . 1 . . . . . 327 VAL HG21 . 28030 1 110 . 1 . 1 107 107 VAL HG22 H 1 0.679 0.005 . 1 . . . . . 327 VAL HG22 . 28030 1 111 . 1 . 1 107 107 VAL HG23 H 1 0.679 0.005 . 1 . . . . . 327 VAL HG23 . 28030 1 112 . 1 . 1 107 107 VAL CG2 C 13 22.473 0.020 . 1 . . . . . 327 VAL CG2 . 28030 1 113 . 1 . 1 110 110 ILE HD11 H 1 0.778 0.005 . 1 . . . . . 330 ILE HD11 . 28030 1 114 . 1 . 1 110 110 ILE HD12 H 1 0.778 0.005 . 1 . . . . . 330 ILE HD12 . 28030 1 115 . 1 . 1 110 110 ILE HD13 H 1 0.778 0.005 . 1 . . . . . 330 ILE HD13 . 28030 1 116 . 1 . 1 110 110 ILE CD1 C 13 14.899 0.020 . 1 . . . . . 330 ILE CD1 . 28030 1 117 . 1 . 1 113 113 LEU HD21 H 1 0.657 0.005 . 1 . . . . . 333 LEU HD21 . 28030 1 118 . 1 . 1 113 113 LEU HD22 H 1 0.657 0.005 . 1 . . . . . 333 LEU HD22 . 28030 1 119 . 1 . 1 113 113 LEU HD23 H 1 0.657 0.005 . 1 . . . . . 333 LEU HD23 . 28030 1 120 . 1 . 1 113 113 LEU CD2 C 13 24.267 0.020 . 1 . . . . . 333 LEU CD2 . 28030 1 121 . 1 . 1 114 114 LEU HD21 H 1 -0.314 0.005 . 1 . . . . . 334 LEU HD21 . 28030 1 122 . 1 . 1 114 114 LEU HD22 H 1 -0.314 0.005 . 1 . . . . . 334 LEU HD22 . 28030 1 123 . 1 . 1 114 114 LEU HD23 H 1 -0.314 0.005 . 1 . . . . . 334 LEU HD23 . 28030 1 124 . 1 . 1 114 114 LEU CD2 C 13 23.652 0.020 . 1 . . . . . 334 LEU CD2 . 28030 1 125 . 1 . 1 129 129 ALA HB1 H 1 1.382 0.005 . 1 . . . . . 349 ALA HB1 . 28030 1 126 . 1 . 1 129 129 ALA HB2 H 1 1.382 0.005 . 1 . . . . . 349 ALA HB2 . 28030 1 127 . 1 . 1 129 129 ALA HB3 H 1 1.382 0.005 . 1 . . . . . 349 ALA HB3 . 28030 1 128 . 1 . 1 129 129 ALA CB C 13 25.421 0.020 . 1 . . . . . 349 ALA CB . 28030 1 129 . 1 . 1 131 131 VAL HG21 H 1 0.408 0.005 . 1 . . . . . 351 VAL HG21 . 28030 1 130 . 1 . 1 131 131 VAL HG22 H 1 0.408 0.005 . 1 . . . . . 351 VAL HG22 . 28030 1 131 . 1 . 1 131 131 VAL HG23 H 1 0.408 0.005 . 1 . . . . . 351 VAL HG23 . 28030 1 132 . 1 . 1 131 131 VAL CG2 C 13 21.260 0.020 . 1 . . . . . 351 VAL CG2 . 28030 1 133 . 1 . 1 136 136 ALA HB1 H 1 1.485 0.005 . 1 . . . . . 356 ALA HB1 . 28030 1 134 . 1 . 1 136 136 ALA HB2 H 1 1.485 0.005 . 1 . . . . . 356 ALA HB2 . 28030 1 135 . 1 . 1 136 136 ALA HB3 H 1 1.485 0.005 . 1 . . . . . 356 ALA HB3 . 28030 1 136 . 1 . 1 136 136 ALA CB C 13 16.003 0.020 . 1 . . . . . 356 ALA CB . 28030 1 137 . 1 . 1 142 142 LEU HD21 H 1 0.950 0.005 . 1 . . . . . 362 LEU HD21 . 28030 1 138 . 1 . 1 142 142 LEU HD22 H 1 0.950 0.005 . 1 . . . . . 362 LEU HD22 . 28030 1 139 . 1 . 1 142 142 LEU HD23 H 1 0.950 0.005 . 1 . . . . . 362 LEU HD23 . 28030 1 140 . 1 . 1 142 142 LEU CD2 C 13 22.066 0.020 . 1 . . . . . 362 LEU CD2 . 28030 1 141 . 1 . 1 145 145 VAL HG21 H 1 -0.117 0.005 . 1 . . . . . 365 VAL HG21 . 28030 1 142 . 1 . 1 145 145 VAL HG22 H 1 -0.117 0.005 . 1 . . . . . 365 VAL HG22 . 28030 1 143 . 1 . 1 145 145 VAL HG23 H 1 -0.117 0.005 . 1 . . . . . 365 VAL HG23 . 28030 1 144 . 1 . 1 145 145 VAL CG2 C 13 19.325 0.020 . 1 . . . . . 365 VAL CG2 . 28030 1 145 . 1 . 1 166 166 VAL HG21 H 1 0.598 0.005 . 1 . . . . . 386 VAL HG21 . 28030 1 146 . 1 . 1 166 166 VAL HG22 H 1 0.598 0.005 . 1 . . . . . 386 VAL HG22 . 28030 1 147 . 1 . 1 166 166 VAL HG23 H 1 0.598 0.005 . 1 . . . . . 386 VAL HG23 . 28030 1 148 . 1 . 1 166 166 VAL CG2 C 13 19.741 0.020 . 1 . . . . . 386 VAL CG2 . 28030 1 149 . 1 . 1 168 168 VAL HG21 H 1 0.534 0.005 . 1 . . . . . 388 VAL HG21 . 28030 1 150 . 1 . 1 168 168 VAL HG22 H 1 0.534 0.005 . 1 . . . . . 388 VAL HG22 . 28030 1 151 . 1 . 1 168 168 VAL HG23 H 1 0.534 0.005 . 1 . . . . . 388 VAL HG23 . 28030 1 152 . 1 . 1 168 168 VAL CG2 C 13 16.733 0.020 . 1 . . . . . 388 VAL CG2 . 28030 1 153 . 1 . 1 169 169 ILE HD11 H 1 0.653 0.005 . 1 . . . . . 389 ILE HD11 . 28030 1 154 . 1 . 1 169 169 ILE HD12 H 1 0.653 0.005 . 1 . . . . . 389 ILE HD12 . 28030 1 155 . 1 . 1 169 169 ILE HD13 H 1 0.653 0.005 . 1 . . . . . 389 ILE HD13 . 28030 1 156 . 1 . 1 169 169 ILE CD1 C 13 14.127 0.020 . 1 . . . . . 389 ILE CD1 . 28030 1 157 . 1 . 1 184 184 VAL HG21 H 1 0.968 0.005 . 1 . . . . . 404 VAL HG21 . 28030 1 158 . 1 . 1 184 184 VAL HG22 H 1 0.968 0.005 . 1 . . . . . 404 VAL HG22 . 28030 1 159 . 1 . 1 184 184 VAL HG23 H 1 0.968 0.005 . 1 . . . . . 404 VAL HG23 . 28030 1 160 . 1 . 1 184 184 VAL CG2 C 13 21.725 0.020 . 1 . . . . . 404 VAL CG2 . 28030 1 161 . 1 . 1 185 185 LEU HD21 H 1 1.393 0.005 . 1 . . . . . 405 LEU HD21 . 28030 1 162 . 1 . 1 185 185 LEU HD22 H 1 1.393 0.005 . 1 . . . . . 405 LEU HD22 . 28030 1 163 . 1 . 1 185 185 LEU HD23 H 1 1.393 0.005 . 1 . . . . . 405 LEU HD23 . 28030 1 164 . 1 . 1 185 185 LEU CD2 C 13 23.893 0.020 . 1 . . . . . 405 LEU CD2 . 28030 1 165 . 1 . 1 193 193 VAL HG21 H 1 0.741 0.005 . 1 . . . . . 413 VAL HG21 . 28030 1 166 . 1 . 1 193 193 VAL HG22 H 1 0.741 0.005 . 1 . . . . . 413 VAL HG22 . 28030 1 167 . 1 . 1 193 193 VAL HG23 H 1 0.741 0.005 . 1 . . . . . 413 VAL HG23 . 28030 1 168 . 1 . 1 193 193 VAL CG2 C 13 20.659 0.020 . 1 . . . . . 413 VAL CG2 . 28030 1 169 . 1 . 1 196 196 VAL HG21 H 1 0.811 0.005 . 1 . . . . . 416 VAL HG21 . 28030 1 170 . 1 . 1 196 196 VAL HG22 H 1 0.811 0.005 . 1 . . . . . 416 VAL HG22 . 28030 1 171 . 1 . 1 196 196 VAL HG23 H 1 0.811 0.005 . 1 . . . . . 416 VAL HG23 . 28030 1 172 . 1 . 1 196 196 VAL CG2 C 13 18.428 0.020 . 1 . . . . . 416 VAL CG2 . 28030 1 173 . 1 . 1 198 198 LEU HD21 H 1 1.027 0.005 . 1 . . . . . 418 LEU HD21 . 28030 1 174 . 1 . 1 198 198 LEU HD22 H 1 1.027 0.005 . 1 . . . . . 418 LEU HD22 . 28030 1 175 . 1 . 1 198 198 LEU HD23 H 1 1.027 0.005 . 1 . . . . . 418 LEU HD23 . 28030 1 176 . 1 . 1 198 198 LEU CD2 C 13 22.166 0.020 . 1 . . . . . 418 LEU CD2 . 28030 1 177 . 1 . 1 199 199 ALA HB1 H 1 1.386 0.005 . 1 . . . . . 419 ALA HB1 . 28030 1 178 . 1 . 1 199 199 ALA HB2 H 1 1.386 0.005 . 1 . . . . . 419 ALA HB2 . 28030 1 179 . 1 . 1 199 199 ALA HB3 H 1 1.386 0.005 . 1 . . . . . 419 ALA HB3 . 28030 1 180 . 1 . 1 199 199 ALA CB C 13 16.078 0.020 . 1 . . . . . 419 ALA CB . 28030 1 181 . 1 . 1 201 201 ALA HB1 H 1 1.188 0.005 . 1 . . . . . 421 ALA HB1 . 28030 1 182 . 1 . 1 201 201 ALA HB2 H 1 1.188 0.005 . 1 . . . . . 421 ALA HB2 . 28030 1 183 . 1 . 1 201 201 ALA HB3 H 1 1.188 0.005 . 1 . . . . . 421 ALA HB3 . 28030 1 184 . 1 . 1 201 201 ALA CB C 13 19.035 0.020 . 1 . . . . . 421 ALA CB . 28030 1 185 . 1 . 1 202 202 VAL HG21 H 1 0.510 0.005 . 1 . . . . . 422 VAL HG21 . 28030 1 186 . 1 . 1 202 202 VAL HG22 H 1 0.510 0.005 . 1 . . . . . 422 VAL HG22 . 28030 1 187 . 1 . 1 202 202 VAL HG23 H 1 0.510 0.005 . 1 . . . . . 422 VAL HG23 . 28030 1 188 . 1 . 1 202 202 VAL CG2 C 13 19.574 0.020 . 1 . . . . . 422 VAL CG2 . 28030 1 189 . 1 . 1 203 203 ALA HB1 H 1 1.195 0.005 . 1 . . . . . 423 ALA HB1 . 28030 1 190 . 1 . 1 203 203 ALA HB2 H 1 1.195 0.005 . 1 . . . . . 423 ALA HB2 . 28030 1 191 . 1 . 1 203 203 ALA HB3 H 1 1.195 0.005 . 1 . . . . . 423 ALA HB3 . 28030 1 192 . 1 . 1 203 203 ALA CB C 13 20.214 0.020 . 1 . . . . . 423 ALA CB . 28030 1 193 . 1 . 1 211 211 LEU HD21 H 1 0.657 0.005 . 1 . . . . . 431 LEU HD21 . 28030 1 194 . 1 . 1 211 211 LEU HD22 H 1 0.657 0.005 . 1 . . . . . 431 LEU HD22 . 28030 1 195 . 1 . 1 211 211 LEU HD23 H 1 0.657 0.005 . 1 . . . . . 431 LEU HD23 . 28030 1 196 . 1 . 1 211 211 LEU CD2 C 13 24.001 0.020 . 1 . . . . . 431 LEU CD2 . 28030 1 197 . 1 . 1 212 212 LEU HD21 H 1 0.697 0.005 . 1 . . . . . 432 LEU HD21 . 28030 1 198 . 1 . 1 212 212 LEU HD22 H 1 0.697 0.005 . 1 . . . . . 432 LEU HD22 . 28030 1 199 . 1 . 1 212 212 LEU HD23 H 1 0.697 0.005 . 1 . . . . . 432 LEU HD23 . 28030 1 200 . 1 . 1 212 212 LEU CD2 C 13 25.703 0.020 . 1 . . . . . 432 LEU CD2 . 28030 1 201 . 1 . 1 218 218 MET HE1 H 1 1.144 0.005 . 1 . . . . . 438 MET HE1 . 28030 1 202 . 1 . 1 218 218 MET HE2 H 1 1.144 0.005 . 1 . . . . . 438 MET HE2 . 28030 1 203 . 1 . 1 218 218 MET HE3 H 1 1.144 0.005 . 1 . . . . . 438 MET HE3 . 28030 1 204 . 1 . 1 218 218 MET CE C 13 16.327 0.020 . 1 . . . . . 438 MET CE . 28030 1 205 . 1 . 1 227 227 MET HE1 H 1 1.892 0.005 . 1 . . . . . 447 MET HE1 . 28030 1 206 . 1 . 1 227 227 MET HE2 H 1 1.892 0.005 . 1 . . . . . 447 MET HE2 . 28030 1 207 . 1 . 1 227 227 MET HE3 H 1 1.892 0.005 . 1 . . . . . 447 MET HE3 . 28030 1 208 . 1 . 1 227 227 MET CE C 13 16.278 0.020 . 1 . . . . . 447 MET CE . 28030 1 209 . 1 . 1 229 229 LEU HD21 H 1 0.558 0.005 . 1 . . . . . 449 LEU HD21 . 28030 1 210 . 1 . 1 229 229 LEU HD22 H 1 0.558 0.005 . 1 . . . . . 449 LEU HD22 . 28030 1 211 . 1 . 1 229 229 LEU HD23 H 1 0.558 0.005 . 1 . . . . . 449 LEU HD23 . 28030 1 212 . 1 . 1 229 229 LEU CD2 C 13 28.452 0.020 . 1 . . . . . 449 LEU CD2 . 28030 1 213 . 1 . 1 232 232 LEU HD21 H 1 1.122 0.005 . 1 . . . . . 452 LEU HD21 . 28030 1 214 . 1 . 1 232 232 LEU HD22 H 1 1.122 0.005 . 1 . . . . . 452 LEU HD22 . 28030 1 215 . 1 . 1 232 232 LEU HD23 H 1 1.122 0.005 . 1 . . . . . 452 LEU HD23 . 28030 1 216 . 1 . 1 232 232 LEU CD2 C 13 21.210 0.020 . 1 . . . . . 452 LEU CD2 . 28030 1 217 . 1 . 1 233 233 LEU HD21 H 1 1.221 0.005 . 1 . . . . . 453 LEU HD21 . 28030 1 218 . 1 . 1 233 233 LEU HD22 H 1 1.221 0.005 . 1 . . . . . 453 LEU HD22 . 28030 1 219 . 1 . 1 233 233 LEU HD23 H 1 1.221 0.005 . 1 . . . . . 453 LEU HD23 . 28030 1 220 . 1 . 1 233 233 LEU CD2 C 13 24.125 0.020 . 1 . . . . . 453 LEU CD2 . 28030 1 221 . 1 . 1 238 238 VAL HG21 H 1 0.855 0.005 . 1 . . . . . 458 VAL HG21 . 28030 1 222 . 1 . 1 238 238 VAL HG22 H 1 0.855 0.005 . 1 . . . . . 458 VAL HG22 . 28030 1 223 . 1 . 1 238 238 VAL HG23 H 1 0.855 0.005 . 1 . . . . . 458 VAL HG23 . 28030 1 224 . 1 . 1 238 238 VAL CG2 C 13 21.501 0.020 . 1 . . . . . 458 VAL CG2 . 28030 1 225 . 1 . 1 245 245 ALA HB1 H 1 1.107 0.005 . 1 . . . . . 465 ALA HB1 . 28030 1 226 . 1 . 1 245 245 ALA HB2 H 1 1.107 0.005 . 1 . . . . . 465 ALA HB2 . 28030 1 227 . 1 . 1 245 245 ALA HB3 H 1 1.107 0.005 . 1 . . . . . 465 ALA HB3 . 28030 1 228 . 1 . 1 245 245 ALA CB C 13 17.149 0.020 . 1 . . . . . 465 ALA CB . 28030 1 229 . 1 . 1 246 246 ALA HB1 H 1 1.386 0.005 . 1 . . . . . 466 ALA HB1 . 28030 1 230 . 1 . 1 246 246 ALA HB2 H 1 1.386 0.005 . 1 . . . . . 466 ALA HB2 . 28030 1 231 . 1 . 1 246 246 ALA HB3 H 1 1.386 0.005 . 1 . . . . . 466 ALA HB3 . 28030 1 232 . 1 . 1 246 246 ALA CB C 13 18.528 0.020 . 1 . . . . . 466 ALA CB . 28030 1 233 . 1 . 1 248 248 ALA HB1 H 1 0.917 0.005 . 1 . . . . . 468 ALA HB1 . 28030 1 234 . 1 . 1 248 248 ALA HB2 H 1 0.917 0.005 . 1 . . . . . 468 ALA HB2 . 28030 1 235 . 1 . 1 248 248 ALA HB3 H 1 0.917 0.005 . 1 . . . . . 468 ALA HB3 . 28030 1 236 . 1 . 1 248 248 ALA CB C 13 17.955 0.020 . 1 . . . . . 468 ALA CB . 28030 1 237 . 1 . 1 252 252 VAL HG21 H 1 0.561 0.005 . 1 . . . . . 472 VAL HG21 . 28030 1 238 . 1 . 1 252 252 VAL HG22 H 1 0.561 0.005 . 1 . . . . . 472 VAL HG22 . 28030 1 239 . 1 . 1 252 252 VAL HG23 H 1 0.561 0.005 . 1 . . . . . 472 VAL HG23 . 28030 1 240 . 1 . 1 252 252 VAL CG2 C 13 21.335 0.020 . 1 . . . . . 472 VAL CG2 . 28030 1 241 . 1 . 1 253 253 ALA HB1 H 1 0.594 0.005 . 1 . . . . . 473 ALA HB1 . 28030 1 242 . 1 . 1 253 253 ALA HB2 H 1 0.594 0.005 . 1 . . . . . 473 ALA HB2 . 28030 1 243 . 1 . 1 253 253 ALA HB3 H 1 0.594 0.005 . 1 . . . . . 473 ALA HB3 . 28030 1 244 . 1 . 1 253 253 ALA CB C 13 19.084 0.020 . 1 . . . . . 473 ALA CB . 28030 1 245 . 1 . 1 254 254 LEU HD21 H 1 0.418 0.005 . 1 . . . . . 474 LEU HD21 . 28030 1 246 . 1 . 1 254 254 LEU HD22 H 1 0.418 0.005 . 1 . . . . . 474 LEU HD22 . 28030 1 247 . 1 . 1 254 254 LEU HD23 H 1 0.418 0.005 . 1 . . . . . 474 LEU HD23 . 28030 1 248 . 1 . 1 254 254 LEU CD2 C 13 25.014 0.020 . 1 . . . . . 474 LEU CD2 . 28030 1 249 . 1 . 1 255 255 LEU HD21 H 1 0.844 0.005 . 1 . . . . . 475 LEU HD21 . 28030 1 250 . 1 . 1 255 255 LEU HD22 H 1 0.844 0.005 . 1 . . . . . 475 LEU HD22 . 28030 1 251 . 1 . 1 255 255 LEU HD23 H 1 0.844 0.005 . 1 . . . . . 475 LEU HD23 . 28030 1 252 . 1 . 1 255 255 LEU CD2 C 13 23.611 0.020 . 1 . . . . . 475 LEU CD2 . 28030 1 253 . 1 . 1 258 258 VAL HG21 H 1 0.221 0.005 . 1 . . . . . 478 VAL HG21 . 28030 1 254 . 1 . 1 258 258 VAL HG22 H 1 0.221 0.005 . 1 . . . . . 478 VAL HG22 . 28030 1 255 . 1 . 1 258 258 VAL HG23 H 1 0.221 0.005 . 1 . . . . . 478 VAL HG23 . 28030 1 256 . 1 . 1 258 258 VAL CG2 C 13 19.574 0.020 . 1 . . . . . 478 VAL CG2 . 28030 1 257 . 1 . 1 265 265 VAL HG21 H 1 0.862 0.005 . 1 . . . . . 485 VAL HG21 . 28030 1 258 . 1 . 1 265 265 VAL HG22 H 1 0.862 0.005 . 1 . . . . . 485 VAL HG22 . 28030 1 259 . 1 . 1 265 265 VAL HG23 H 1 0.862 0.005 . 1 . . . . . 485 VAL HG23 . 28030 1 260 . 1 . 1 265 265 VAL CG2 C 13 21.393 0.020 . 1 . . . . . 485 VAL CG2 . 28030 1 261 . 1 . 1 266 266 LEU HD21 H 1 1.030 0.005 . 1 . . . . . 486 LEU HD21 . 28030 1 262 . 1 . 1 266 266 LEU HD22 H 1 1.030 0.005 . 1 . . . . . 486 LEU HD22 . 28030 1 263 . 1 . 1 266 266 LEU HD23 H 1 1.030 0.005 . 1 . . . . . 486 LEU HD23 . 28030 1 264 . 1 . 1 266 266 LEU CD2 C 13 24.308 0.020 . 1 . . . . . 486 LEU CD2 . 28030 1 265 . 1 . 1 271 271 LEU HD21 H 1 1.034 0.005 . 1 . . . . . 491 LEU HD21 . 28030 1 266 . 1 . 1 271 271 LEU HD22 H 1 1.034 0.005 . 1 . . . . . 491 LEU HD22 . 28030 1 267 . 1 . 1 271 271 LEU HD23 H 1 1.034 0.005 . 1 . . . . . 491 LEU HD23 . 28030 1 268 . 1 . 1 271 271 LEU CD2 C 13 27.995 0.020 . 1 . . . . . 491 LEU CD2 . 28030 1 269 . 1 . 1 277 277 VAL HG21 H 1 1.280 0.005 . 1 . . . . . 497 VAL HG21 . 28030 1 270 . 1 . 1 277 277 VAL HG22 H 1 1.280 0.005 . 1 . . . . . 497 VAL HG22 . 28030 1 271 . 1 . 1 277 277 VAL HG23 H 1 1.280 0.005 . 1 . . . . . 497 VAL HG23 . 28030 1 272 . 1 . 1 277 277 VAL CG2 C 13 22.415 0.020 . 1 . . . . . 497 VAL CG2 . 28030 1 273 . 1 . 1 279 279 VAL HG21 H 1 0.701 0.005 . 1 . . . . . 499 VAL HG21 . 28030 1 274 . 1 . 1 279 279 VAL HG22 H 1 0.701 0.005 . 1 . . . . . 499 VAL HG22 . 28030 1 275 . 1 . 1 279 279 VAL HG23 H 1 0.701 0.005 . 1 . . . . . 499 VAL HG23 . 28030 1 276 . 1 . 1 279 279 VAL CG2 C 13 18.619 0.020 . 1 . . . . . 499 VAL CG2 . 28030 1 277 . 1 . 1 280 280 ALA HB1 H 1 1.320 0.005 . 1 . . . . . 500 ALA HB1 . 28030 1 278 . 1 . 1 280 280 ALA HB2 H 1 1.320 0.005 . 1 . . . . . 500 ALA HB2 . 28030 1 279 . 1 . 1 280 280 ALA HB3 H 1 1.320 0.005 . 1 . . . . . 500 ALA HB3 . 28030 1 280 . 1 . 1 280 280 ALA CB C 13 18.046 0.020 . 1 . . . . . 500 ALA CB . 28030 1 281 . 1 . 1 287 287 LEU HD21 H 1 0.070 0.005 . 1 . . . . . 507 LEU HD21 . 28030 1 282 . 1 . 1 287 287 LEU HD22 H 1 0.070 0.005 . 1 . . . . . 507 LEU HD22 . 28030 1 283 . 1 . 1 287 287 LEU HD23 H 1 0.070 0.005 . 1 . . . . . 507 LEU HD23 . 28030 1 284 . 1 . 1 287 287 LEU CD2 C 13 26.094 0.020 . 1 . . . . . 507 LEU CD2 . 28030 1 285 . 1 . 1 288 288 VAL HG21 H 1 0.943 0.005 . 1 . . . . . 508 VAL HG21 . 28030 1 286 . 1 . 1 288 288 VAL HG22 H 1 0.943 0.005 . 1 . . . . . 508 VAL HG22 . 28030 1 287 . 1 . 1 288 288 VAL HG23 H 1 0.943 0.005 . 1 . . . . . 508 VAL HG23 . 28030 1 288 . 1 . 1 288 288 VAL CG2 C 13 20.596 0.020 . 1 . . . . . 508 VAL CG2 . 28030 1 289 . 1 . 1 289 289 ILE HD11 H 1 0.840 0.005 . 1 . . . . . 509 ILE HD11 . 28030 1 290 . 1 . 1 289 289 ILE HD12 H 1 0.840 0.005 . 1 . . . . . 509 ILE HD12 . 28030 1 291 . 1 . 1 289 289 ILE HD13 H 1 0.840 0.005 . 1 . . . . . 509 ILE HD13 . 28030 1 292 . 1 . 1 289 289 ILE CD1 C 13 13.321 0.020 . 1 . . . . . 509 ILE CD1 . 28030 1 293 . 1 . 1 301 301 VAL HG21 H 1 0.345 0.005 . 1 . . . . . 521 VAL HG21 . 28030 1 294 . 1 . 1 301 301 VAL HG22 H 1 0.345 0.005 . 1 . . . . . 521 VAL HG22 . 28030 1 295 . 1 . 1 301 301 VAL HG23 H 1 0.345 0.005 . 1 . . . . . 521 VAL HG23 . 28030 1 296 . 1 . 1 301 301 VAL CG2 C 13 17.374 0.020 . 1 . . . . . 521 VAL CG2 . 28030 1 297 . 1 . 1 307 307 LEU HD21 H 1 0.924 0.005 . 1 . . . . . 527 LEU HD21 . 28030 1 298 . 1 . 1 307 307 LEU HD22 H 1 0.924 0.005 . 1 . . . . . 527 LEU HD22 . 28030 1 299 . 1 . 1 307 307 LEU HD23 H 1 0.924 0.005 . 1 . . . . . 527 LEU HD23 . 28030 1 300 . 1 . 1 307 307 LEU CD2 C 13 23.270 0.020 . 1 . . . . . 527 LEU CD2 . 28030 1 301 . 1 . 1 308 308 ALA HB1 H 1 1.353 0.005 . 1 . . . . . 528 ALA HB1 . 28030 1 302 . 1 . 1 308 308 ALA HB2 H 1 1.353 0.005 . 1 . . . . . 528 ALA HB2 . 28030 1 303 . 1 . 1 308 308 ALA HB3 H 1 1.353 0.005 . 1 . . . . . 528 ALA HB3 . 28030 1 304 . 1 . 1 308 308 ALA CB C 13 16.792 0.020 . 1 . . . . . 528 ALA CB . 28030 1 305 . 1 . 1 310 310 MET HE1 H 1 1.239 0.005 . 1 . . . . . 530 MET HE1 . 28030 1 306 . 1 . 1 310 310 MET HE2 H 1 1.239 0.005 . 1 . . . . . 530 MET HE2 . 28030 1 307 . 1 . 1 310 310 MET HE3 H 1 1.239 0.005 . 1 . . . . . 530 MET HE3 . 28030 1 308 . 1 . 1 310 310 MET CE C 13 16.801 0.020 . 1 . . . . . 530 MET CE . 28030 1 stop_ save_