################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6554 _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_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 TOCSY' 1 $sample_1 . 6554 1 2 '2D NOESY' 1 $sample_1 . 6554 1 3 13C-HSQC 1 $sample_1 . 6554 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 ASP HA H 1 4.620 . . 1 . . . . . 1 ASP HA . 6554 1 2 . 1 . 1 1 1 ASP HB2 H 1 3.410 . . 2 . . . . . 1 ASP HB2 . 6554 1 3 . 1 . 1 2 2 ALA H H 1 9.003 . . 1 . . . . . 2 ALA H . 6554 1 4 . 1 . 1 2 2 ALA HA H 1 4.560 . . 1 . . . . . 2 ALA HA . 6554 1 5 . 1 . 1 2 2 ALA HB1 H 1 1.652 . . 1 . . . . . 2 ALA HB1 . 6554 1 6 . 1 . 1 2 2 ALA HB2 H 1 1.652 . . 1 . . . . . 2 ALA HB2 . 6554 1 7 . 1 . 1 2 2 ALA HB3 H 1 1.652 . . 1 . . . . . 2 ALA HB3 . 6554 1 8 . 1 . 1 3 3 GLU H H 1 8.465 . . 1 . . . . . 3 GLU H . 6554 1 9 . 1 . 1 3 3 GLU HA H 1 4.356 . . 1 . . . . . 3 GLU HA . 6554 1 10 . 1 . 1 3 3 GLU HB2 H 1 2.277 . . 2 . . . . . 3 GLU HB2 . 6554 1 11 . 1 . 1 3 3 GLU HB3 H 1 2.322 . . 2 . . . . . 3 GLU HB3 . 6554 1 12 . 1 . 1 3 3 GLU HG2 H 1 2.688 . . 2 . . . . . 3 GLU HG2 . 6554 1 13 . 1 . 1 3 3 GLU CA C 13 58.381 . . 1 . . . . . 3 GLU CA . 6554 1 14 . 1 . 1 4 4 PHE H H 1 8.163 . . 1 . . . . . 4 PHE H . 6554 1 15 . 1 . 1 4 4 PHE HA H 1 4.759 . . 1 . . . . . 4 PHE HA . 6554 1 16 . 1 . 1 4 4 PHE HB2 H 1 3.390 . . 2 . . . . . 4 PHE HB2 . 6554 1 17 . 1 . 1 4 4 PHE HD1 H 1 7.468 . . 3 . . . . . 4 PHE HD1 . 6554 1 18 . 1 . 1 4 4 PHE HE1 H 1 7.570 . . 3 . . . . . 4 PHE HE1 . 6554 1 19 . 1 . 1 4 4 PHE CA C 13 58.362 . . 1 . . . . . 4 PHE CA . 6554 1 20 . 1 . 1 5 5 ARG H H 1 8.225 . . 1 . . . . . 5 ARG H . 6554 1 21 . 1 . 1 5 5 ARG HA H 1 4.328 . . 1 . . . . . 5 ARG HA . 6554 1 22 . 1 . 1 5 5 ARG HB2 H 1 2.194 . . 2 . . . . . 5 ARG HB2 . 6554 1 23 . 1 . 1 5 5 ARG HB3 H 1 2.152 . . 2 . . . . . 5 ARG HB3 . 6554 1 24 . 1 . 1 5 5 ARG HG2 H 1 1.904 . . 2 . . . . . 5 ARG HG2 . 6554 1 25 . 1 . 1 5 5 ARG HG3 H 1 1.723 . . 2 . . . . . 5 ARG HG3 . 6554 1 26 . 1 . 1 5 5 ARG HD2 H 1 0.000 . . 2 . . . . . 5 ARG HD2 . 6554 1 27 . 1 . 1 5 5 ARG HE H 1 7.430 . . 1 . . . . . 5 ARG HE . 6554 1 28 . 1 . 1 6 6 HIS H H 1 8.601 . . 1 . . . . . 6 HIS H . 6554 1 29 . 1 . 1 6 6 HIS HA H 1 4.822 . . 1 . . . . . 6 HIS HA . 6554 1 30 . 1 . 1 6 6 HIS HB2 H 1 3.573 . . 2 . . . . . 6 HIS HB2 . 6554 1 31 . 1 . 1 6 6 HIS HB3 H 1 3.498 . . 2 . . . . . 6 HIS HB3 . 6554 1 32 . 1 . 1 6 6 HIS HD2 H 1 7.526 . . 1 . . . . . 6 HIS HD2 . 6554 1 33 . 1 . 1 6 6 HIS CA C 13 55.972 . . 1 . . . . . 6 HIS CA . 6554 1 34 . 1 . 1 7 7 ASP H H 1 8.718 . . 1 . . . . . 7 ASP H . 6554 1 35 . 1 . 1 7 7 ASP HA H 1 4.971 . . 1 . . . . . 7 ASP HA . 6554 1 36 . 1 . 1 7 7 ASP HB2 H 1 3.205 . . 2 . . . . . 7 ASP HB2 . 6554 1 37 . 1 . 1 7 7 ASP CA C 13 53.274 . . 1 . . . . . 7 ASP CA . 6554 1 38 . 1 . 1 8 8 SER H H 1 8.554 . . 1 . . . . . 8 SER H . 6554 1 39 . 1 . 1 8 8 SER HA H 1 4.554 . . 1 . . . . . 8 SER HA . 6554 1 40 . 1 . 1 8 8 SER HB2 H 1 4.081 . . 2 . . . . . 8 SER HB2 . 6554 1 41 . 1 . 1 8 8 SER HB3 H 1 4.154 . . 2 . . . . . 8 SER HB3 . 6554 1 42 . 1 . 1 8 8 SER CA C 13 59.764 . . 1 . . . . . 8 SER CA . 6554 1 43 . 1 . 1 10 10 TYR H H 1 8.231 . . 1 . . . . . 10 TYR H . 6554 1 44 . 1 . 1 10 10 TYR HA H 1 4.508 . . 1 . . . . . 10 TYR HA . 6554 1 45 . 1 . 1 10 10 TYR HB2 H 1 3.372 . . 2 . . . . . 10 TYR HB2 . 6554 1 46 . 1 . 1 10 10 TYR HD1 H 1 7.322 . . 3 . . . . . 10 TYR HD1 . 6554 1 47 . 1 . 1 10 10 TYR HE1 H 1 7.000 . . 3 . . . . . 10 TYR HE1 . 6554 1 48 . 1 . 1 10 10 TYR CA C 13 60.441 . . 1 . . . . . 10 TYR CA . 6554 1 49 . 1 . 1 11 11 GLU H H 1 8.599 . . 1 . . . . . 11 GLU H . 6554 1 50 . 1 . 1 11 11 GLU HA H 1 4.352 . . 1 . . . . . 11 GLU HA . 6554 1 51 . 1 . 1 11 11 GLU HB2 H 1 2.065 . . 2 . . . . . 11 GLU HB2 . 6554 1 52 . 1 . 1 11 11 GLU HB3 H 1 2.102 . . 2 . . . . . 11 GLU HB3 . 6554 1 53 . 1 . 1 11 11 GLU HG2 H 1 3.431 . . 2 . . . . . 11 GLU HG2 . 6554 1 54 . 1 . 1 11 11 GLU CA C 13 57.965 . . 1 . . . . . 11 GLU CA . 6554 1 55 . 1 . 1 12 12 VAL H H 1 8.573 . . 1 . . . . . 12 VAL H . 6554 1 56 . 1 . 1 12 12 VAL HA H 1 4.008 . . 1 . . . . . 12 VAL HA . 6554 1 57 . 1 . 1 12 12 VAL HB H 1 2.333 . . 1 . . . . . 12 VAL HB . 6554 1 58 . 1 . 1 12 12 VAL HG11 H 1 1.300 . . 2 . . . . . 12 VAL HG11 . 6554 1 59 . 1 . 1 12 12 VAL HG12 H 1 1.300 . . 2 . . . . . 12 VAL HG12 . 6554 1 60 . 1 . 1 12 12 VAL HG13 H 1 1.300 . . 2 . . . . . 12 VAL HG13 . 6554 1 61 . 1 . 1 12 12 VAL HG21 H 1 1.137 . . 2 . . . . . 12 VAL HG21 . 6554 1 62 . 1 . 1 12 12 VAL HG22 H 1 1.137 . . 2 . . . . . 12 VAL HG22 . 6554 1 63 . 1 . 1 12 12 VAL HG23 H 1 1.137 . . 2 . . . . . 12 VAL HG23 . 6554 1 64 . 1 . 1 12 12 VAL CA C 13 65.387 . . 1 . . . . . 12 VAL CA . 6554 1 65 . 1 . 1 13 13 HIS H H 1 8.204 . . 1 . . . . . 13 HIS H . 6554 1 66 . 1 . 1 13 13 HIS HA H 1 4.530 . . 1 . . . . . 13 HIS HA . 6554 1 67 . 1 . 1 13 13 HIS HB2 H 1 0.000 . . 2 . . . . . 13 HIS HB2 . 6554 1 68 . 1 . 1 13 13 HIS HB3 H 1 3.480 . . 2 . . . . . 13 HIS HB3 . 6554 1 69 . 1 . 1 13 13 HIS HD2 H 1 7.430 . . 1 . . . . . 13 HIS HD2 . 6554 1 70 . 1 . 1 13 13 HIS CA C 13 57.306 . . 1 . . . . . 13 HIS CA . 6554 1 71 . 1 . 1 14 14 HIS H H 1 8.628 . . 1 . . . . . 14 HIS H . 6554 1 72 . 1 . 1 14 14 HIS HA H 1 4.489 . . 1 . . . . . 14 HIS HA . 6554 1 73 . 1 . 1 14 14 HIS HB2 H 1 3.344 . . 2 . . . . . 14 HIS HB2 . 6554 1 74 . 1 . 1 14 14 HIS HB3 H 1 3.533 . . 2 . . . . . 14 HIS HB3 . 6554 1 75 . 1 . 1 14 14 HIS HD2 H 1 7.416 . . 1 . . . . . 14 HIS HD2 . 6554 1 76 . 1 . 1 14 14 HIS CA C 13 56.529 . . 1 . . . . . 14 HIS CA . 6554 1 77 . 1 . 1 15 15 GLN H H 1 8.533 . . 1 . . . . . 15 GLN H . 6554 1 78 . 1 . 1 15 15 GLN HA H 1 4.199 . . 1 . . . . . 15 GLN HA . 6554 1 79 . 1 . 1 15 15 GLN HB2 H 1 2.382 . . 2 . . . . . 15 GLN HB2 . 6554 1 80 . 1 . 1 15 15 GLN HB3 H 1 2.477 . . 2 . . . . . 15 GLN HB3 . 6554 1 81 . 1 . 1 15 15 GLN HG2 H 1 2.580 . . 2 . . . . . 15 GLN HG2 . 6554 1 82 . 1 . 1 15 15 GLN HE21 H 1 6.610 . . 1 . . . . . 15 GLN HE21 . 6554 1 83 . 1 . 1 15 15 GLN HE22 H 1 6.720 . . 1 . . . . . 15 GLN HE22 . 6554 1 84 . 1 . 1 15 15 GLN CA C 13 57.704 . . 1 . . . . . 15 GLN CA . 6554 1 85 . 1 . 1 16 16 LYS H H 1 8.243 . . 1 . . . . . 16 LYS H . 6554 1 86 . 1 . 1 16 16 LYS HA H 1 4.351 . . 1 . . . . . 16 LYS HA . 6554 1 87 . 1 . 1 16 16 LYS HB2 H 1 2.098 . . 2 . . . . . 16 LYS HB2 . 6554 1 88 . 1 . 1 16 16 LYS HB3 H 1 2.050 . . 2 . . . . . 16 LYS HB3 . 6554 1 89 . 1 . 1 16 16 LYS HG2 H 1 1.902 . . 2 . . . . . 16 LYS HG2 . 6554 1 90 . 1 . 1 16 16 LYS HG3 H 1 1.832 . . 2 . . . . . 16 LYS HG3 . 6554 1 91 . 1 . 1 16 16 LYS HE2 H 1 3.428 . . 2 . . . . . 16 LYS HE2 . 6554 1 92 . 1 . 1 16 16 LYS HZ1 H 1 7.414 . . 1 . . . . . 16 LYS HZ1 . 6554 1 93 . 1 . 1 16 16 LYS HZ2 H 1 7.414 . . 1 . . . . . 16 LYS HZ2 . 6554 1 94 . 1 . 1 16 16 LYS HZ3 H 1 7.414 . . 1 . . . . . 16 LYS HZ3 . 6554 1 95 . 1 . 1 17 17 LEU H H 1 7.812 . . 1 . . . . . 17 LEU H . 6554 1 96 . 1 . 1 17 17 LEU HA H 1 4.481 . . 1 . . . . . 17 LEU HA . 6554 1 97 . 1 . 1 17 17 LEU HB2 H 1 1.967 . . 2 . . . . . 17 LEU HB2 . 6554 1 98 . 1 . 1 17 17 LEU HB3 H 1 1.927 . . 2 . . . . . 17 LEU HB3 . 6554 1 99 . 1 . 1 17 17 LEU HG H 1 1.800 . . 1 . . . . . 17 LEU HG . 6554 1 100 . 1 . 1 17 17 LEU HD11 H 1 1.113 . . 1 . . . . . 17 LEU HD11 . 6554 1 101 . 1 . 1 17 17 LEU HD12 H 1 1.113 . . 1 . . . . . 17 LEU HD12 . 6554 1 102 . 1 . 1 17 17 LEU HD13 H 1 1.113 . . 1 . . . . . 17 LEU HD13 . 6554 1 103 . 1 . 1 17 17 LEU HD21 H 1 1.154 . . 1 . . . . . 17 LEU HD21 . 6554 1 104 . 1 . 1 17 17 LEU HD22 H 1 1.154 . . 1 . . . . . 17 LEU HD22 . 6554 1 105 . 1 . 1 17 17 LEU HD23 H 1 1.154 . . 1 . . . . . 17 LEU HD23 . 6554 1 106 . 1 . 1 17 17 LEU CA C 13 58.525 . . 1 . . . . . 17 LEU CA . 6554 1 107 . 1 . 1 18 18 VAL H H 1 7.965 . . 1 . . . . . 18 VAL H . 6554 1 108 . 1 . 1 18 18 VAL HA H 1 3.853 . . 1 . . . . . 18 VAL HA . 6554 1 109 . 1 . 1 18 18 VAL HB H 1 2.278 . . 1 . . . . . 18 VAL HB . 6554 1 110 . 1 . 1 18 18 VAL HG21 H 1 1.103 . . 4 . . . . . 18 VAL HG21 . 6554 1 111 . 1 . 1 18 18 VAL HG22 H 1 1.103 . . 4 . . . . . 18 VAL HG22 . 6554 1 112 . 1 . 1 18 18 VAL HG23 H 1 1.103 . . 4 . . . . . 18 VAL HG23 . 6554 1 113 . 1 . 1 18 18 VAL CA C 13 65.647 . . 1 . . . . . 18 VAL CA . 6554 1 114 . 1 . 1 19 19 PHE H H 1 8.277 . . 1 . . . . . 19 PHE H . 6554 1 115 . 1 . 1 19 19 PHE HA H 1 4.626 . . 1 . . . . . 19 PHE HA . 6554 1 116 . 1 . 1 19 19 PHE HB2 H 1 3.390 . . 2 . . . . . 19 PHE HB2 . 6554 1 117 . 1 . 1 19 19 PHE HB3 H 1 3.423 . . 2 . . . . . 19 PHE HB3 . 6554 1 118 . 1 . 1 19 19 PHE HD1 H 1 7.431 . . 3 . . . . . 19 PHE HD1 . 6554 1 119 . 1 . 1 19 19 PHE HE1 H 1 7.519 . . 3 . . . . . 19 PHE HE1 . 6554 1 120 . 1 . 1 19 19 PHE CA C 13 59.326 . . 1 . . . . . 19 PHE CA . 6554 1 121 . 1 . 1 20 20 PHE H H 1 8.687 . . 1 . . . . . 20 PHE H . 6554 1 122 . 1 . 1 20 20 PHE HA H 1 4.512 . . 1 . . . . . 20 PHE HA . 6554 1 123 . 1 . 1 20 20 PHE HB2 H 1 3.541 . . 2 . . . . . 20 PHE HB2 . 6554 1 124 . 1 . 1 20 20 PHE HB3 H 1 3.483 . . 2 . . . . . 20 PHE HB3 . 6554 1 125 . 1 . 1 20 20 PHE HD1 H 1 7.487 . . 3 . . . . . 20 PHE HD1 . 6554 1 126 . 1 . 1 20 20 PHE CA C 13 57.180 . . 1 . . . . . 20 PHE CA . 6554 1 127 . 1 . 1 21 21 ALA H H 1 9.099 . . 1 . . . . . 21 ALA H . 6554 1 128 . 1 . 1 21 21 ALA HA H 1 4.169 . . 1 . . . . . 21 ALA HA . 6554 1 129 . 1 . 1 21 21 ALA HB1 H 1 1.780 . . 1 . . . . . 21 ALA HB1 . 6554 1 130 . 1 . 1 21 21 ALA HB2 H 1 1.780 . . 1 . . . . . 21 ALA HB2 . 6554 1 131 . 1 . 1 21 21 ALA HB3 H 1 1.780 . . 1 . . . . . 21 ALA HB3 . 6554 1 132 . 1 . 1 21 21 ALA CA C 13 54.412 . . 1 . . . . . 21 ALA CA . 6554 1 133 . 1 . 1 22 22 GLU H H 1 8.702 . . 1 . . . . . 22 GLU H . 6554 1 134 . 1 . 1 22 22 GLU HA H 1 4.365 . . 1 . . . . . 22 GLU HA . 6554 1 135 . 1 . 1 22 22 GLU HB2 H 1 2.448 . . 2 . . . . . 22 GLU HB2 . 6554 1 136 . 1 . 1 22 22 GLU HB3 H 1 2.362 . . 2 . . . . . 22 GLU HB3 . 6554 1 137 . 1 . 1 22 22 GLU HG2 H 1 2.893 . . 2 . . . . . 22 GLU HG2 . 6554 1 138 . 1 . 1 22 22 GLU HG3 H 1 2.737 . . 2 . . . . . 22 GLU HG3 . 6554 1 139 . 1 . 1 23 23 ASP H H 1 8.453 . . 1 . . . . . 23 ASP H . 6554 1 140 . 1 . 1 23 23 ASP HA H 1 4.770 . . 1 . . . . . 23 ASP HA . 6554 1 141 . 1 . 1 23 23 ASP HB2 H 1 3.060 . . 2 . . . . . 23 ASP HB2 . 6554 1 142 . 1 . 1 23 23 ASP CA C 13 54.539 . . 1 . . . . . 23 ASP CA . 6554 1 143 . 1 . 1 24 24 VAL H H 1 8.447 . . 1 . . . . . 24 VAL H . 6554 1 144 . 1 . 1 24 24 VAL HA H 1 3.946 . . 1 . . . . . 24 VAL HA . 6554 1 145 . 1 . 1 24 24 VAL HB H 1 2.105 . . 1 . . . . . 24 VAL HB . 6554 1 146 . 1 . 1 24 24 VAL HG11 H 1 0.916 . . 2 . . . . . 24 VAL HG11 . 6554 1 147 . 1 . 1 24 24 VAL HG12 H 1 0.916 . . 2 . . . . . 24 VAL HG12 . 6554 1 148 . 1 . 1 24 24 VAL HG13 H 1 0.916 . . 2 . . . . . 24 VAL HG13 . 6554 1 149 . 1 . 1 24 24 VAL HG21 H 1 1.037 . . 2 . . . . . 24 VAL HG21 . 6554 1 150 . 1 . 1 24 24 VAL HG22 H 1 1.037 . . 2 . . . . . 24 VAL HG22 . 6554 1 151 . 1 . 1 24 24 VAL HG23 H 1 1.037 . . 2 . . . . . 24 VAL HG23 . 6554 1 152 . 1 . 1 24 24 VAL CA C 13 64.736 . . 1 . . . . . 24 VAL CA . 6554 1 153 . 1 . 1 25 25 GLY H H 1 8.432 . . 1 . . . . . 25 GLY H . 6554 1 154 . 1 . 1 25 25 GLY HA2 H 1 4.083 . . 2 . . . . . 25 GLY HA2 . 6554 1 155 . 1 . 1 25 25 GLY CA C 13 45.368 . . 1 . . . . . 25 GLY CA . 6554 1 156 . 1 . 1 26 26 SER H H 1 8.084 . . 1 . . . . . 26 SER H . 6554 1 157 . 1 . 1 26 26 SER HA H 1 4.655 . . 1 . . . . . 26 SER HA . 6554 1 158 . 1 . 1 26 26 SER HB2 H 1 4.228 . . 2 . . . . . 26 SER HB2 . 6554 1 159 . 1 . 1 26 26 SER HB3 H 1 4.277 . . 2 . . . . . 26 SER HB3 . 6554 1 160 . 1 . 1 26 26 SER CA C 13 58.667 . . 1 . . . . . 26 SER CA . 6554 1 161 . 1 . 1 27 27 ASN H H 1 8.205 . . 1 . . . . . 27 ASN H . 6554 1 162 . 1 . 1 27 27 ASN HA H 1 5.059 . . 1 . . . . . 27 ASN HA . 6554 1 163 . 1 . 1 27 27 ASN HB2 H 1 3.082 . . 2 . . . . . 27 ASN HB2 . 6554 1 164 . 1 . 1 27 27 ASN HB3 H 1 3.178 . . 2 . . . . . 27 ASN HB3 . 6554 1 165 . 1 . 1 27 27 ASN HD21 H 1 7.567 . . 1 . . . . . 27 ASN HD21 . 6554 1 166 . 1 . 1 27 27 ASN HD22 H 1 6.808 . . 1 . . . . . 27 ASN HD22 . 6554 1 167 . 1 . 1 28 28 LYS H H 1 8.381 . . 1 . . . . . 28 LYS H . 6554 1 168 . 1 . 1 28 28 LYS HA H 1 4.372 . . 1 . . . . . 28 LYS HA . 6554 1 169 . 1 . 1 28 28 LYS HB2 H 1 2.135 . . 2 . . . . . 28 LYS HB2 . 6554 1 170 . 1 . 1 28 28 LYS HB3 H 1 2.166 . . 2 . . . . . 28 LYS HB3 . 6554 1 171 . 1 . 1 28 28 LYS HD2 H 1 1.804 . . 2 . . . . . 28 LYS HD2 . 6554 1 172 . 1 . 1 28 28 LYS HE2 H 1 3.178 . . 2 . . . . . 28 LYS HE2 . 6554 1 173 . 1 . 1 28 28 LYS HZ1 H 1 7.490 . . 1 . . . . . 28 LYS HZ1 . 6554 1 174 . 1 . 1 28 28 LYS HZ2 H 1 7.490 . . 1 . . . . . 28 LYS HZ2 . 6554 1 175 . 1 . 1 28 28 LYS HZ3 H 1 7.490 . . 1 . . . . . 28 LYS HZ3 . 6554 1 176 . 1 . 1 29 29 GLY H H 1 8.492 . . 1 . . . . . 29 GLY H . 6554 1 177 . 1 . 1 29 29 GLY HA2 H 1 4.098 . . 2 . . . . . 29 GLY HA2 . 6554 1 178 . 1 . 1 30 30 ALA H H 1 7.910 . . 1 . . . . . 30 ALA H . 6554 1 179 . 1 . 1 30 30 ALA HA H 1 4.487 . . 1 . . . . . 30 ALA HA . 6554 1 180 . 1 . 1 30 30 ALA HB1 H 1 1.737 . . 1 . . . . . 30 ALA HB1 . 6554 1 181 . 1 . 1 30 30 ALA HB2 H 1 1.737 . . 1 . . . . . 30 ALA HB2 . 6554 1 182 . 1 . 1 30 30 ALA HB3 H 1 1.737 . . 1 . . . . . 30 ALA HB3 . 6554 1 183 . 1 . 1 30 30 ALA CA C 13 53.427 . . 1 . . . . . 30 ALA CA . 6554 1 184 . 1 . 1 31 31 ILE H H 1 7.777 . . 1 . . . . . 31 ILE H . 6554 1 185 . 1 . 1 31 31 ILE HA H 1 4.151 . . 1 . . . . . 31 ILE HA . 6554 1 186 . 1 . 1 31 31 ILE HB H 1 2.231 . . 1 . . . . . 31 ILE HB . 6554 1 187 . 1 . 1 31 31 ILE HG12 H 1 1.521 . . 1 . . . . . 31 ILE HG12 . 6554 1 188 . 1 . 1 31 31 ILE HG13 H 1 0.000 . . 1 . . . . . 31 ILE HG13 . 6554 1 189 . 1 . 1 31 31 ILE HG21 H 1 1.221 . . 1 . . . . . 31 ILE HG21 . 6554 1 190 . 1 . 1 31 31 ILE HG22 H 1 1.221 . . 1 . . . . . 31 ILE HG22 . 6554 1 191 . 1 . 1 31 31 ILE HG23 H 1 1.221 . . 1 . . . . . 31 ILE HG23 . 6554 1 192 . 1 . 1 31 31 ILE HD11 H 1 1.130 . . 1 . . . . . 31 ILE HD11 . 6554 1 193 . 1 . 1 31 31 ILE HD12 H 1 1.130 . . 1 . . . . . 31 ILE HD12 . 6554 1 194 . 1 . 1 31 31 ILE HD13 H 1 1.130 . . 1 . . . . . 31 ILE HD13 . 6554 1 195 . 1 . 1 31 31 ILE CA C 13 62.846 . . 1 . . . . . 31 ILE CA . 6554 1 196 . 1 . 1 32 32 ILE H H 1 8.032 . . 1 . . . . . 32 ILE H . 6554 1 197 . 1 . 1 32 32 ILE HA H 1 4.070 . . 1 . . . . . 32 ILE HA . 6554 1 198 . 1 . 1 32 32 ILE HB H 1 2.155 . . 1 . . . . . 32 ILE HB . 6554 1 199 . 1 . 1 32 32 ILE HG12 H 1 1.483 . . 1 . . . . . 32 ILE HG12 . 6554 1 200 . 1 . 1 32 32 ILE HG13 H 1 1.900 . . 1 . . . . . 32 ILE HG13 . 6554 1 201 . 1 . 1 32 32 ILE HG21 H 1 1.176 . . 1 . . . . . 32 ILE HG21 . 6554 1 202 . 1 . 1 32 32 ILE HG22 H 1 1.176 . . 1 . . . . . 32 ILE HG22 . 6554 1 203 . 1 . 1 32 32 ILE HG23 H 1 1.176 . . 1 . . . . . 32 ILE HG23 . 6554 1 204 . 1 . 1 32 32 ILE HD11 H 1 1.110 . . 1 . . . . . 32 ILE HD11 . 6554 1 205 . 1 . 1 32 32 ILE HD12 H 1 1.110 . . 1 . . . . . 32 ILE HD12 . 6554 1 206 . 1 . 1 32 32 ILE HD13 H 1 1.110 . . 1 . . . . . 32 ILE HD13 . 6554 1 207 . 1 . 1 32 32 ILE CA C 13 63.668 . . 1 . . . . . 32 ILE CA . 6554 1 208 . 1 . 1 33 33 GLY H H 1 8.087 . . 1 . . . . . 33 GLY H . 6554 1 209 . 1 . 1 33 33 GLY HA2 H 1 4.065 . . 2 . . . . . 33 GLY HA2 . 6554 1 210 . 1 . 1 34 34 LEU H H 1 8.101 . . 1 . . . . . 34 LEU H . 6554 1 211 . 1 . 1 34 34 LEU HA H 1 4.453 . . 1 . . . . . 34 LEU HA . 6554 1 212 . 1 . 1 34 34 LEU HB2 H 1 1.855 . . 2 . . . . . 34 LEU HB2 . 6554 1 213 . 1 . 1 34 34 LEU HB3 H 1 2.223 . . 2 . . . . . 34 LEU HB3 . 6554 1 214 . 1 . 1 34 34 LEU HG H 1 2.034 . . 1 . . . . . 34 LEU HG . 6554 1 215 . 1 . 1 34 34 LEU HD11 H 1 1.110 . . 2 . . . . . 34 LEU HD11 . 6554 1 216 . 1 . 1 34 34 LEU HD12 H 1 1.110 . . 2 . . . . . 34 LEU HD12 . 6554 1 217 . 1 . 1 34 34 LEU HD13 H 1 1.110 . . 2 . . . . . 34 LEU HD13 . 6554 1 218 . 1 . 1 34 34 LEU HD21 H 1 1.210 . . 2 . . . . . 34 LEU HD21 . 6554 1 219 . 1 . 1 34 34 LEU HD22 H 1 1.210 . . 2 . . . . . 34 LEU HD22 . 6554 1 220 . 1 . 1 34 34 LEU HD23 H 1 1.210 . . 2 . . . . . 34 LEU HD23 . 6554 1 221 . 1 . 1 34 34 LEU CA C 13 59.818 . . 1 . . . . . 34 LEU CA . 6554 1 222 . 1 . 1 35 35 MET H H 1 8.437 . . 1 . . . . . 35 MET H . 6554 1 223 . 1 . 1 35 35 MET HA H 1 4.548 . . 1 . . . . . 35 MET HA . 6554 1 224 . 1 . 1 35 35 MET HB2 H 1 2.580 . . 2 . . . . . 35 MET HB2 . 6554 1 225 . 1 . 1 35 35 MET HB3 H 1 2.380 . . 2 . . . . . 35 MET HB3 . 6554 1 226 . 1 . 1 35 35 MET HG2 H 1 2.980 . . 2 . . . . . 35 MET HG2 . 6554 1 227 . 1 . 1 35 35 MET HG3 H 1 2.812 . . 2 . . . . . 35 MET HG3 . 6554 1 228 . 1 . 1 35 35 MET HE1 H 1 0.000 . . 1 . . . . . 35 MET HE1 . 6554 1 229 . 1 . 1 35 35 MET HE2 H 1 0.000 . . 1 . . . . . 35 MET HE2 . 6554 1 230 . 1 . 1 35 35 MET HE3 H 1 0.000 . . 1 . . . . . 35 MET HE3 . 6554 1 231 . 1 . 1 35 35 MET CA C 13 52.815 . . 1 . . . . . 35 MET CA . 6554 1 232 . 1 . 1 36 36 VAL H H 1 8.801 . . 1 . . . . . 36 VAL H . 6554 1 233 . 1 . 1 36 36 VAL HA H 1 4.184 . . 1 . . . . . 36 VAL HA . 6554 1 234 . 1 . 1 36 36 VAL HB H 1 2.449 . . 1 . . . . . 36 VAL HB . 6554 1 235 . 1 . 1 36 36 VAL HG11 H 1 1.283 . . 2 . . . . . 36 VAL HG11 . 6554 1 236 . 1 . 1 36 36 VAL HG12 H 1 1.283 . . 2 . . . . . 36 VAL HG12 . 6554 1 237 . 1 . 1 36 36 VAL HG13 H 1 1.283 . . 2 . . . . . 36 VAL HG13 . 6554 1 238 . 1 . 1 36 36 VAL HG21 H 1 1.195 . . 2 . . . . . 36 VAL HG21 . 6554 1 239 . 1 . 1 36 36 VAL HG22 H 1 1.195 . . 2 . . . . . 36 VAL HG22 . 6554 1 240 . 1 . 1 36 36 VAL HG23 H 1 1.195 . . 2 . . . . . 36 VAL HG23 . 6554 1 241 . 1 . 1 36 36 VAL CA C 13 64.102 . . 1 . . . . . 36 VAL CA . 6554 1 242 . 1 . 1 37 37 GLY H H 1 8.269 . . 1 . . . . . 37 GLY H . 6554 1 243 . 1 . 1 37 37 GLY HA2 H 1 4.147 . . 2 . . . . . 37 GLY HA2 . 6554 1 244 . 1 . 1 37 37 GLY HA3 H 1 4.206 . . 2 . . . . . 37 GLY HA3 . 6554 1 245 . 1 . 1 38 38 GLY H H 1 8.149 . . 1 . . . . . 38 GLY H . 6554 1 246 . 1 . 1 38 38 GLY HA2 H 1 4.197 . . 2 . . . . . 38 GLY HA2 . 6554 1 247 . 1 . 1 39 39 VAL H H 1 7.965 . . 1 . . . . . 39 VAL H . 6554 1 248 . 1 . 1 39 39 VAL HA H 1 4.283 . . 1 . . . . . 39 VAL HA . 6554 1 249 . 1 . 1 39 39 VAL HB H 1 2.404 . . 1 . . . . . 39 VAL HB . 6554 1 250 . 1 . 1 39 39 VAL HG11 H 1 1.182 . . 2 . . . . . 39 VAL HG11 . 6554 1 251 . 1 . 1 39 39 VAL HG12 H 1 1.182 . . 2 . . . . . 39 VAL HG12 . 6554 1 252 . 1 . 1 39 39 VAL HG13 H 1 1.182 . . 2 . . . . . 39 VAL HG13 . 6554 1 253 . 1 . 1 39 39 VAL HG21 H 1 1.230 . . 2 . . . . . 39 VAL HG21 . 6554 1 254 . 1 . 1 39 39 VAL HG22 H 1 1.230 . . 2 . . . . . 39 VAL HG22 . 6554 1 255 . 1 . 1 39 39 VAL HG23 H 1 1.230 . . 2 . . . . . 39 VAL HG23 . 6554 1 256 . 1 . 1 39 39 VAL CA C 13 62.666 . . 1 . . . . . 39 VAL CA . 6554 1 257 . 1 . 1 40 40 VAL H H 1 7.924 . . 1 . . . . . 40 VAL H . 6554 1 258 . 1 . 1 40 40 VAL HA H 1 4.278 . . 1 . . . . . 40 VAL HA . 6554 1 259 . 1 . 1 40 40 VAL HB H 1 2.345 . . 1 . . . . . 40 VAL HB . 6554 1 260 . 1 . 1 40 40 VAL HG11 H 1 1.178 . . 2 . . . . . 40 VAL HG11 . 6554 1 261 . 1 . 1 40 40 VAL HG12 H 1 1.178 . . 2 . . . . . 40 VAL HG12 . 6554 1 262 . 1 . 1 40 40 VAL HG13 H 1 1.178 . . 2 . . . . . 40 VAL HG13 . 6554 1 263 . 1 . 1 40 40 VAL HG21 H 1 1.219 . . 2 . . . . . 40 VAL HG21 . 6554 1 264 . 1 . 1 40 40 VAL HG22 H 1 1.219 . . 2 . . . . . 40 VAL HG22 . 6554 1 265 . 1 . 1 40 40 VAL HG23 H 1 1.219 . . 2 . . . . . 40 VAL HG23 . 6554 1 266 . 1 . 1 40 40 VAL CA C 13 62.666 . . 1 . . . . . 40 VAL CA . 6554 1 267 . 1 . 1 41 41 ILE H H 1 7.888 . . 1 . . . . . 41 ILE H . 6554 1 268 . 1 . 1 41 41 ILE HA H 1 4.413 . . 1 . . . . . 41 ILE HA . 6554 1 269 . 1 . 1 41 41 ILE HB H 1 2.182 . . 1 . . . . . 41 ILE HB . 6554 1 270 . 1 . 1 41 41 ILE HG12 H 1 1.435 . . 2 . . . . . 41 ILE HG12 . 6554 1 271 . 1 . 1 41 41 ILE HG13 H 1 1.725 . . 2 . . . . . 41 ILE HG13 . 6554 1 272 . 1 . 1 41 41 ILE HG21 H 1 1.173 . . 1 . . . . . 41 ILE HG21 . 6554 1 273 . 1 . 1 41 41 ILE HG22 H 1 1.173 . . 1 . . . . . 41 ILE HG22 . 6554 1 274 . 1 . 1 41 41 ILE HG23 H 1 1.173 . . 1 . . . . . 41 ILE HG23 . 6554 1 275 . 1 . 1 41 41 ILE HD11 H 1 1.094 . . 1 . . . . . 41 ILE HD11 . 6554 1 276 . 1 . 1 41 41 ILE HD12 H 1 1.094 . . 1 . . . . . 41 ILE HD12 . 6554 1 277 . 1 . 1 41 41 ILE HD13 H 1 1.094 . . 1 . . . . . 41 ILE HD13 . 6554 1 278 . 1 . 1 41 41 ILE CA C 13 61.747 . . 1 . . . . . 41 ILE CA . 6554 1 279 . 1 . 1 42 42 ALA H H 1 7.887 . . 1 . . . . . 42 ALA H . 6554 1 280 . 1 . 1 42 42 ALA HA H 1 4.582 . . 1 . . . . . 42 ALA HA . 6554 1 281 . 1 . 1 42 42 ALA HB1 H 1 1.689 . . 1 . . . . . 42 ALA HB1 . 6554 1 282 . 1 . 1 42 42 ALA HB2 H 1 1.689 . . 1 . . . . . 42 ALA HB2 . 6554 1 283 . 1 . 1 42 42 ALA HB3 H 1 1.689 . . 1 . . . . . 42 ALA HB3 . 6554 1 284 . 1 . 1 42 42 ALA CA C 13 50.537 . . 1 . . . . . 42 ALA CA . 6554 1 stop_ save_