################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6890 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1_and_conditions_3 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _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 $sample_1 isotropic 6890 1 . . 2 $sample_2 isotropic 6890 1 . . 3 $sample_3 isotropic 6890 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 . . 6890 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 GLY HA2 H 1 3.95 0.02 . 2 . . . . 450 GLY HA1 . 6890 1 2 . 1 1 1 1 GLY CA C 13 43.05 0.30 . 1 . . . . 450 GLY CA . 6890 1 3 . 1 1 2 2 PRO HA H 1 4.45 0.02 . 1 . . . . 451 PRO HA . 6890 1 4 . 1 1 2 2 PRO HB2 H 1 2.29 0.02 . 2 . . . . 451 PRO HB1 . 6890 1 5 . 1 1 2 2 PRO HB3 H 1 1.92 0.02 . 2 . . . . 451 PRO HB2 . 6890 1 6 . 1 1 2 2 PRO HG2 H 1 1.99 0.02 . 2 . . . . 451 PRO HG1 . 6890 1 7 . 1 1 2 2 PRO HD2 H 1 3.55 0.02 . 2 . . . . 451 PRO HD1 . 6890 1 8 . 1 1 2 2 PRO CA C 13 62.60 0.30 . 1 . . . . 451 PRO CA . 6890 1 9 . 1 1 2 2 PRO CB C 13 31.96 0.30 . 1 . . . . 451 PRO CB . 6890 1 10 . 1 1 2 2 PRO CG C 13 26.74 0.30 . 1 . . . . 451 PRO CG . 6890 1 11 . 1 1 2 2 PRO CD C 13 49.20 0.30 . 1 . . . . 451 PRO CD . 6890 1 12 . 1 1 3 3 LEU H H 1 8.61 0.02 . 1 . . . . 452 LEU HN . 6890 1 13 . 1 1 3 3 LEU HA H 1 4.33 0.02 . 1 . . . . 452 LEU HA . 6890 1 14 . 1 1 3 3 LEU HB2 H 1 1.66 0.02 . 2 . . . . 452 LEU HB1 . 6890 1 15 . 1 1 3 3 LEU HB3 H 1 1.58 0.02 . 2 . . . . 452 LEU HB2 . 6890 1 16 . 1 1 3 3 LEU HG H 1 1.64 0.02 . 1 . . . . 452 LEU HG . 6890 1 17 . 1 1 3 3 LEU HD11 H 1 0.91 0.02 . 2 . . . . 452 LEU HD11 . 6890 1 18 . 1 1 3 3 LEU HD12 H 1 0.91 0.02 . 2 . . . . 452 LEU HD11 . 6890 1 19 . 1 1 3 3 LEU HD13 H 1 0.91 0.02 . 2 . . . . 452 LEU HD11 . 6890 1 20 . 1 1 3 3 LEU HD21 H 1 0.86 0.02 . 2 . . . . 452 LEU HD21 . 6890 1 21 . 1 1 3 3 LEU HD22 H 1 0.86 0.02 . 2 . . . . 452 LEU HD21 . 6890 1 22 . 1 1 3 3 LEU HD23 H 1 0.86 0.02 . 2 . . . . 452 LEU HD21 . 6890 1 23 . 1 1 3 3 LEU CA C 13 54.96 0.30 . 1 . . . . 452 LEU CA . 6890 1 24 . 1 1 3 3 LEU CB C 13 41.78 0.30 . 1 . . . . 452 LEU CB . 6890 1 25 . 1 1 3 3 LEU CG C 13 26.67 0.30 . 1 . . . . 452 LEU CG . 6890 1 26 . 1 1 3 3 LEU CD1 C 13 24.55 0.30 . 2 . . . . 452 LEU CD1 . 6890 1 27 . 1 1 3 3 LEU CD2 C 13 23.13 0.30 . 2 . . . . 452 LEU CD2 . 6890 1 28 . 1 1 3 3 LEU N N 15 122.53 0.30 . 1 . . . . 452 LEU N . 6890 1 29 . 1 1 4 4 GLY H H 1 8.54 0.02 . 1 . . . . 453 GLY HN . 6890 1 30 . 1 1 4 4 GLY HA2 H 1 3.95 0.02 . 2 . . . . 453 GLY HA1 . 6890 1 31 . 1 1 4 4 GLY HA3 H 1 4.00 0.02 . 2 . . . . 453 GLY HA2 . 6890 1 32 . 1 1 4 4 GLY CA C 13 44.84 0.30 . 1 . . . . 453 GLY CA . 6890 1 33 . 1 1 4 4 GLY N N 15 110.62 0.30 . 1 . . . . 453 GLY N . 6890 1 34 . 1 1 5 5 SER H H 1 8.36 0.02 . 1 . . . . 454 SER HN . 6890 1 35 . 1 1 5 5 SER HA H 1 4.43 0.02 . 1 . . . . 454 SER HA . 6890 1 36 . 1 1 5 5 SER HB2 H 1 3.91 0.02 . 2 . . . . 454 SER HB1 . 6890 1 37 . 1 1 5 5 SER HB3 H 1 3.85 0.02 . 2 . . . . 454 SER HB2 . 6890 1 38 . 1 1 5 5 SER CA C 13 58.13 0.30 . 1 . . . . 454 SER CA . 6890 1 39 . 1 1 5 5 SER CB C 13 63.47 0.30 . 1 . . . . 454 SER CB . 6890 1 40 . 1 1 5 5 SER N N 15 115.96 0.30 . 1 . . . . 454 SER N . 6890 1 41 . 1 1 6 6 GLY H H 1 8.63 0.02 . 1 . . . . 455 GLY HN . 6890 1 42 . 1 1 6 6 GLY HA2 H 1 3.94 0.02 . 2 . . . . 455 GLY HA1 . 6890 1 43 . 1 1 6 6 GLY HA3 H 1 4.00 0.02 . 2 . . . . 455 GLY HA2 . 6890 1 44 . 1 1 6 6 GLY CA C 13 44.95 0.30 . 1 . . . . 455 GLY CA . 6890 1 45 . 1 1 6 6 GLY N N 15 111.54 0.30 . 1 . . . . 455 GLY N . 6890 1 46 . 1 1 7 7 GLU H H 1 8.22 0.02 . 1 . . . . 456 GLU HN . 6890 1 47 . 1 1 7 7 GLU HA H 1 4.25 0.02 . 1 . . . . 456 GLU HA . 6890 1 48 . 1 1 7 7 GLU HB2 H 1 2.03 0.02 . 2 . . . . 456 GLU HB1 . 6890 1 49 . 1 1 7 7 GLU HB3 H 1 1.87 0.02 . 2 . . . . 456 GLU HB2 . 6890 1 50 . 1 1 7 7 GLU HG2 H 1 2.21 0.02 . 2 . . . . 456 GLU HG1 . 6890 1 51 . 1 1 7 7 GLU CA C 13 55.82 0.30 . 1 . . . . 456 GLU CA . 6890 1 52 . 1 1 7 7 GLU CB C 13 29.57 0.30 . 1 . . . . 456 GLU CB . 6890 1 53 . 1 1 7 7 GLU CG C 13 35.86 0.30 . 1 . . . . 456 GLU CG . 6890 1 54 . 1 1 7 7 GLU N N 15 120.50 0.30 . 1 . . . . 456 GLU N . 6890 1 55 . 1 1 8 8 GLU H H 1 8.48 0.02 . 1 . . . . 457 GLU HN . 6890 1 56 . 1 1 8 8 GLU HA H 1 4.24 0.02 . 1 . . . . 457 GLU HA . 6890 1 57 . 1 1 8 8 GLU HB2 H 1 1.98 0.02 . 2 . . . . 457 GLU HB1 . 6890 1 58 . 1 1 8 8 GLU HB3 H 1 1.87 0.02 . 2 . . . . 457 GLU HB2 . 6890 1 59 . 1 1 8 8 GLU HG2 H 1 2.21 0.02 . 2 . . . . 457 GLU HG1 . 6890 1 60 . 1 1 8 8 GLU CA C 13 55.73 0.30 . 1 . . . . 457 GLU CA . 6890 1 61 . 1 1 8 8 GLU CB C 13 30.15 0.30 . 1 . . . . 457 GLU CB . 6890 1 62 . 1 1 8 8 GLU CG C 13 35.84 0.30 . 1 . . . . 457 GLU CG . 6890 1 63 . 1 1 8 8 GLU N N 15 121.96 0.30 . 1 . . . . 457 GLU N . 6890 1 64 . 1 1 9 9 GLU H H 1 8.52 0.02 . 1 . . . . 458 GLU HN . 6890 1 65 . 1 1 9 9 GLU HA H 1 4.48 0.02 . 1 . . . . 458 GLU HA . 6890 1 66 . 1 1 9 9 GLU HB2 H 1 1.85 0.02 . 2 . . . . 458 GLU HB1 . 6890 1 67 . 1 1 9 9 GLU HB3 H 1 1.95 0.02 . 2 . . . . 458 GLU HB2 . 6890 1 68 . 1 1 9 9 GLU HG2 H 1 2.27 0.02 . 2 . . . . 458 GLU HG1 . 6890 1 69 . 1 1 9 9 GLU CA C 13 53.77 0.30 . 1 . . . . 458 GLU CA . 6890 1 70 . 1 1 9 9 GLU CB C 13 29.55 0.30 . 1 . . . . 458 GLU CB . 6890 1 71 . 1 1 9 9 GLU CG C 13 35.16 0.30 . 1 . . . . 458 GLU CG . 6890 1 72 . 1 1 9 9 GLU N N 15 125.03 0.30 . 1 . . . . 458 GLU N . 6890 1 73 . 1 1 10 10 PRO HA H 1 4.45 0.02 . 1 . . . . 459 PRO HA . 6890 1 74 . 1 1 10 10 PRO HB2 H 1 2.28 0.02 . 2 . . . . 459 PRO HB1 . 6890 1 75 . 1 1 10 10 PRO HB3 H 1 1.90 0.02 . 2 . . . . 459 PRO HB2 . 6890 1 76 . 1 1 10 10 PRO HG2 H 1 1.98 0.02 . 2 . . . . 459 PRO HG1 . 6890 1 77 . 1 1 10 10 PRO HD2 H 1 3.78 0.02 . 2 . . . . 459 PRO HD1 . 6890 1 78 . 1 1 10 10 PRO HD3 H 1 3.66 0.02 . 2 . . . . 459 PRO HD2 . 6890 1 79 . 1 1 10 10 PRO CA C 13 62.09 0.30 . 1 . . . . 459 PRO CA . 6890 1 80 . 1 1 10 10 PRO CB C 13 31.72 0.30 . 1 . . . . 459 PRO CB . 6890 1 81 . 1 1 10 10 PRO CG C 13 26.91 0.30 . 1 . . . . 459 PRO CG . 6890 1 82 . 1 1 10 10 PRO CD C 13 50.20 0.30 . 1 . . . . 459 PRO CD . 6890 1 83 . 1 1 11 11 LEU H H 1 8.55 0.02 . 1 . . . . 460 LEU HN . 6890 1 84 . 1 1 11 11 LEU HA H 1 4.13 0.02 . 1 . . . . 460 LEU HA . 6890 1 85 . 1 1 11 11 LEU HB2 H 1 1.76 0.02 . 2 . . . . 460 LEU HB1 . 6890 1 86 . 1 1 11 11 LEU HB3 H 1 1.47 0.02 . 2 . . . . 460 LEU HB2 . 6890 1 87 . 1 1 11 11 LEU HG H 1 1.80 0.02 . 1 . . . . 460 LEU HG . 6890 1 88 . 1 1 11 11 LEU HD11 H 1 1.05 0.02 . 2 . . . . 460 LEU HD11 . 6890 1 89 . 1 1 11 11 LEU HD12 H 1 1.05 0.02 . 2 . . . . 460 LEU HD11 . 6890 1 90 . 1 1 11 11 LEU HD13 H 1 1.05 0.02 . 2 . . . . 460 LEU HD11 . 6890 1 91 . 1 1 11 11 LEU HD21 H 1 0.86 0.02 . 2 . . . . 460 LEU HD21 . 6890 1 92 . 1 1 11 11 LEU HD22 H 1 0.86 0.02 . 2 . . . . 460 LEU HD21 . 6890 1 93 . 1 1 11 11 LEU HD23 H 1 0.86 0.02 . 2 . . . . 460 LEU HD21 . 6890 1 94 . 1 1 11 11 LEU CA C 13 53.05 0.30 . 1 . . . . 460 LEU CA . 6890 1 95 . 1 1 11 11 LEU CB C 13 40.78 0.30 . 1 . . . . 460 LEU CB . 6890 1 96 . 1 1 11 11 LEU CG C 13 27.31 0.30 . 1 . . . . 460 LEU CG . 6890 1 97 . 1 1 11 11 LEU CD1 C 13 25.78 0.30 . 1 . . . . 460 LEU CD1 . 6890 1 98 . 1 1 11 11 LEU CD2 C 13 23.20 0.30 . 1 . . . . 460 LEU CD2 . 6890 1 99 . 1 1 11 11 LEU N N 15 121.58 0.30 . 1 . . . . 460 LEU N . 6890 1 100 . 1 1 12 12 PRO HA H 1 4.73 0.02 . 1 . . . . 461 PRO HA . 6890 1 101 . 1 1 12 12 PRO HB2 H 1 2.45 0.02 . 2 . . . . 461 PRO HB1 . 6890 1 102 . 1 1 12 12 PRO HB3 H 1 1.95 0.02 . 2 . . . . 461 PRO HB2 . 6890 1 103 . 1 1 12 12 PRO HG2 H 1 1.65 0.02 . 2 . . . . 461 PRO HG1 . 6890 1 104 . 1 1 12 12 PRO HG3 H 1 1.37 0.02 . 2 . . . . 461 PRO HG2 . 6890 1 105 . 1 1 12 12 PRO HD2 H 1 3.30 0.02 . 2 . . . . 461 PRO HD1 . 6890 1 106 . 1 1 12 12 PRO HD3 H 1 2.87 0.02 . 2 . . . . 461 PRO HD2 . 6890 1 107 . 1 1 12 12 PRO CA C 13 61.09 0.30 . 1 . . . . 461 PRO CA . 6890 1 108 . 1 1 12 12 PRO CB C 13 29.57 0.30 . 1 . . . . 461 PRO CB . 6890 1 109 . 1 1 12 12 PRO CG C 13 26.84 0.30 . 1 . . . . 461 PRO CG . 6890 1 110 . 1 1 12 12 PRO CD C 13 49.66 0.30 . 1 . . . . 461 PRO CD . 6890 1 111 . 1 1 13 13 PRO HA H 1 4.45 0.02 . 1 . . . . 462 PRO HA . 6890 1 112 . 1 1 13 13 PRO HB2 H 1 2.42 0.02 . 2 . . . . 462 PRO HB1 . 6890 1 113 . 1 1 13 13 PRO HB3 H 1 1.92 0.02 . 2 . . . . 462 PRO HB2 . 6890 1 114 . 1 1 13 13 PRO HG2 H 1 2.15 0.02 . 2 . . . . 462 PRO HG1 . 6890 1 115 . 1 1 13 13 PRO HG3 H 1 2.08 0.02 . 2 . . . . 462 PRO HG2 . 6890 1 116 . 1 1 13 13 PRO HD2 H 1 3.88 0.02 . 2 . . . . 462 PRO HD1 . 6890 1 117 . 1 1 13 13 PRO HD3 H 1 3.61 0.02 . 2 . . . . 462 PRO HD2 . 6890 1 118 . 1 1 13 13 PRO CA C 13 63.47 0.30 . 1 . . . . 462 PRO CA . 6890 1 119 . 1 1 13 13 PRO CB C 13 31.73 0.30 . 1 . . . . 462 PRO CB . 6890 1 120 . 1 1 13 13 PRO CG C 13 27.53 0.30 . 1 . . . . 462 PRO CG . 6890 1 121 . 1 1 13 13 PRO CD C 13 49.84 0.30 . 1 . . . . 462 PRO CD . 6890 1 122 . 1 1 14 14 ARG H H 1 8.91 0.02 . 1 . . . . 463 ARG HN . 6890 1 123 . 1 1 14 14 ARG HA H 1 4.02 0.02 . 1 . . . . 463 ARG HA . 6890 1 124 . 1 1 14 14 ARG HB2 H 1 2.38 0.02 . 2 . . . . 463 ARG HB1 . 6890 1 125 . 1 1 14 14 ARG HB3 H 1 2.02 0.02 . 2 . . . . 463 ARG HB2 . 6890 1 126 . 1 1 14 14 ARG HG2 H 1 1.65 0.02 . 2 . . . . 463 ARG HG1 . 6890 1 127 . 1 1 14 14 ARG HG3 H 1 1.48 0.02 . 2 . . . . 463 ARG HG2 . 6890 1 128 . 1 1 14 14 ARG HD2 H 1 3.17 0.02 . 2 . . . . 463 ARG HD1 . 6890 1 129 . 1 1 14 14 ARG CA C 13 57.52 0.30 . 1 . . . . 463 ARG CA . 6890 1 130 . 1 1 14 14 ARG CB C 13 26.59 0.30 . 1 . . . . 463 ARG CB . 6890 1 131 . 1 1 14 14 ARG CG C 13 26.80 0.30 . 1 . . . . 463 ARG CG . 6890 1 132 . 1 1 14 14 ARG CD C 13 42.97 0.30 . 1 . . . . 463 ARG CD . 6890 1 133 . 1 1 14 14 ARG N N 15 113.42 0.30 . 1 . . . . 463 ARG N . 6890 1 134 . 1 1 15 15 TRP H H 1 7.93 0.02 . 1 . . . . 464 TRP HN . 6890 1 135 . 1 1 15 15 TRP HA H 1 6.25 0.02 . 1 . . . . 464 TRP HA . 6890 1 136 . 1 1 15 15 TRP HB2 H 1 3.32 0.02 . 2 . . . . 464 TRP HB1 . 6890 1 137 . 1 1 15 15 TRP HB3 H 1 3.23 0.02 . 2 . . . . 464 TRP HB2 . 6890 1 138 . 1 1 15 15 TRP HD1 H 1 7.30 0.02 . 1 . . . . 464 TRP HD1 . 6890 1 139 . 1 1 15 15 TRP HE1 H 1 10.11 0.02 . 1 . . . . 464 TRP HE1 . 6890 1 140 . 1 1 15 15 TRP HE3 H 1 7.55 0.02 . 1 . . . . 464 TRP HE3 . 6890 1 141 . 1 1 15 15 TRP HZ2 H 1 7.41 0.02 . 1 . . . . 464 TRP HZ2 . 6890 1 142 . 1 1 15 15 TRP HZ3 H 1 6.84 0.02 . 1 . . . . 464 TRP HZ3 . 6890 1 143 . 1 1 15 15 TRP HH2 H 1 7.12 0.02 . 1 . . . . 464 TRP HH2 . 6890 1 144 . 1 1 15 15 TRP CA C 13 56.05 0.30 . 1 . . . . 464 TRP CA . 6890 1 145 . 1 1 15 15 TRP CB C 13 32.23 0.30 . 1 . . . . 464 TRP CB . 6890 1 146 . 1 1 15 15 TRP CD1 C 13 126.69 0.30 . 1 . . . . 464 TRP CD1 . 6890 1 147 . 1 1 15 15 TRP CE3 C 13 119.62 0.30 . 1 . . . . 464 TRP CE3 . 6890 1 148 . 1 1 15 15 TRP CZ2 C 13 114.19 0.30 . 1 . . . . 464 TRP CZ2 . 6890 1 149 . 1 1 15 15 TRP CZ3 C 13 120.26 0.30 . 1 . . . . 464 TRP CZ3 . 6890 1 150 . 1 1 15 15 TRP CH2 C 13 123.00 0.30 . 1 . . . . 464 TRP CH2 . 6890 1 151 . 1 1 15 15 TRP N N 15 117.25 0.30 . 1 . . . . 464 TRP N . 6890 1 152 . 1 1 15 15 TRP NE1 N 15 129.88 0.30 . 1 . . . . 464 TRP NE1 . 6890 1 153 . 1 1 16 16 SER H H 1 9.62 0.02 . 1 . . . . 465 SER HN . 6890 1 154 . 1 1 16 16 SER HA H 1 4.96 0.02 . 1 . . . . 465 SER HA . 6890 1 155 . 1 1 16 16 SER HB2 H 1 4.03 0.02 . 2 . . . . 465 SER HB1 . 6890 1 156 . 1 1 16 16 SER HB3 H 1 3.91 0.02 . 2 . . . . 465 SER HB2 . 6890 1 157 . 1 1 16 16 SER CA C 13 57.34 0.30 . 1 . . . . 465 SER CA . 6890 1 158 . 1 1 16 16 SER CB C 13 65.60 0.30 . 1 . . . . 465 SER CB . 6890 1 159 . 1 1 16 16 SER N N 15 115.86 0.30 . 1 . . . . 465 SER N . 6890 1 160 . 1 1 17 17 MET H H 1 8.69 0.02 . 1 . . . . 466 MET HN . 6890 1 161 . 1 1 17 17 MET HA H 1 5.10 0.02 . 1 . . . . 466 MET HA . 6890 1 162 . 1 1 17 17 MET HB2 H 1 1.89 0.02 . 2 . . . . 466 MET HB1 . 6890 1 163 . 1 1 17 17 MET HB3 H 1 1.67 0.02 . 2 . . . . 466 MET HB2 . 6890 1 164 . 1 1 17 17 MET HG2 H 1 2.27 0.02 . 2 . . . . 466 MET HG1 . 6890 1 165 . 1 1 17 17 MET HG3 H 1 2.16 0.02 . 2 . . . . 466 MET HG2 . 6890 1 166 . 1 1 17 17 MET HE1 H 1 2.08 0.02 . 1 . . . . 466 MET HE1 . 6890 1 167 . 1 1 17 17 MET HE2 H 1 2.08 0.02 . 1 . . . . 466 MET HE1 . 6890 1 168 . 1 1 17 17 MET HE3 H 1 2.08 0.02 . 1 . . . . 466 MET HE1 . 6890 1 169 . 1 1 17 17 MET CA C 13 54.06 0.30 . 1 . . . . 466 MET CA . 6890 1 170 . 1 1 17 17 MET CB C 13 36.36 0.30 . 1 . . . . 466 MET CB . 6890 1 171 . 1 1 17 17 MET CG C 13 30.52 0.30 . 1 . . . . 466 MET CG . 6890 1 172 . 1 1 17 17 MET CE C 13 17.07 0.30 . 1 . . . . 466 MET CE . 6890 1 173 . 1 1 17 17 MET N N 15 119.11 0.30 . 1 . . . . 466 MET N . 6890 1 174 . 1 1 18 18 GLN H H 1 8.06 0.02 . 1 . . . . 467 GLN HN . 6890 1 175 . 1 1 18 18 GLN HA H 1 4.30 0.02 . 1 . . . . 467 GLN HA . 6890 1 176 . 1 1 18 18 GLN HB2 H 1 1.33 0.02 . 2 . . . . 467 GLN HB1 . 6890 1 177 . 1 1 18 18 GLN HB3 H 1 1.11 0.02 . 2 . . . . 467 GLN HB2 . 6890 1 178 . 1 1 18 18 GLN HG2 H 1 2.11 0.02 . 2 . . . . 467 GLN HG1 . 6890 1 179 . 1 1 18 18 GLN HG3 H 1 2.07 0.02 . 2 . . . . 467 GLN HG2 . 6890 1 180 . 1 1 18 18 GLN HE21 H 1 7.54 0.02 . 2 . . . . 467 GLN HE21 . 6890 1 181 . 1 1 18 18 GLN HE22 H 1 7.30 0.02 . 2 . . . . 467 GLN HE22 . 6890 1 182 . 1 1 18 18 GLN CA C 13 54.00 0.30 . 1 . . . . 467 GLN CA . 6890 1 183 . 1 1 18 18 GLN CB C 13 33.39 0.30 . 1 . . . . 467 GLN CB . 6890 1 184 . 1 1 18 18 GLN CG C 13 34.68 0.30 . 1 . . . . 467 GLN CG . 6890 1 185 . 1 1 18 18 GLN N N 15 122.79 0.30 . 1 . . . . 467 GLN N . 6890 1 186 . 1 1 18 18 GLN NE2 N 15 111.38 0.30 . 1 . . . . 467 GLN NE2 . 6890 1 187 . 1 1 19 19 VAL H H 1 8.33 0.02 . 1 . . . . 468 VAL HN . 6890 1 188 . 1 1 19 19 VAL HA H 1 4.43 0.02 . 1 . . . . 468 VAL HA . 6890 1 189 . 1 1 19 19 VAL HB H 1 1.88 0.02 . 1 . . . . 468 VAL HB . 6890 1 190 . 1 1 19 19 VAL HG11 H 1 0.97 0.02 . 2 . . . . 468 VAL HG11 . 6890 1 191 . 1 1 19 19 VAL HG12 H 1 0.97 0.02 . 2 . . . . 468 VAL HG11 . 6890 1 192 . 1 1 19 19 VAL HG13 H 1 0.97 0.02 . 2 . . . . 468 VAL HG11 . 6890 1 193 . 1 1 19 19 VAL HG21 H 1 0.88 0.02 . 2 . . . . 468 VAL HG21 . 6890 1 194 . 1 1 19 19 VAL HG22 H 1 0.88 0.02 . 2 . . . . 468 VAL HG21 . 6890 1 195 . 1 1 19 19 VAL HG23 H 1 0.88 0.02 . 2 . . . . 468 VAL HG21 . 6890 1 196 . 1 1 19 19 VAL CA C 13 61.98 0.30 . 1 . . . . 468 VAL CA . 6890 1 197 . 1 1 19 19 VAL CB C 13 32.21 0.30 . 1 . . . . 468 VAL CB . 6890 1 198 . 1 1 19 19 VAL CG1 C 13 20.90 0.30 . 2 . . . . 468 VAL CG1 . 6890 1 199 . 1 1 19 19 VAL CG2 C 13 21.19 0.30 . 2 . . . . 468 VAL CG2 . 6890 1 200 . 1 1 19 19 VAL N N 15 121.02 0.30 . 1 . . . . 468 VAL N . 6890 1 201 . 1 1 20 20 ALA H H 1 9.39 0.02 . 1 . . . . 469 ALA HN . 6890 1 202 . 1 1 20 20 ALA HA H 1 4.75 0.02 . 1 . . . . 469 ALA HA . 6890 1 203 . 1 1 20 20 ALA HB1 H 1 1.88 0.02 . 1 . . . . 469 ALA HB1 . 6890 1 204 . 1 1 20 20 ALA HB2 H 1 1.88 0.02 . 1 . . . . 469 ALA HB1 . 6890 1 205 . 1 1 20 20 ALA HB3 H 1 1.88 0.02 . 1 . . . . 469 ALA HB1 . 6890 1 206 . 1 1 20 20 ALA CA C 13 51.46 0.30 . 1 . . . . 469 ALA CA . 6890 1 207 . 1 1 20 20 ALA CB C 13 16.97 0.30 . 1 . . . . 469 ALA CB . 6890 1 208 . 1 1 20 20 ALA N N 15 131.53 0.30 . 1 . . . . 469 ALA N . 6890 1 209 . 1 1 21 21 PRO HA H 1 4.36 0.02 . 1 . . . . 470 PRO HA . 6890 1 210 . 1 1 21 21 PRO HB2 H 1 2.42 0.02 . 2 . . . . 470 PRO HB1 . 6890 1 211 . 1 1 21 21 PRO HB3 H 1 1.92 0.02 . 2 . . . . 470 PRO HB2 . 6890 1 212 . 1 1 21 21 PRO HG2 H 1 2.15 0.02 . 2 . . . . 470 PRO HG1 . 6890 1 213 . 1 1 21 21 PRO HG3 H 1 2.08 0.02 . 2 . . . . 470 PRO HG2 . 6890 1 214 . 1 1 21 21 PRO HD2 H 1 3.89 0.02 . 2 . . . . 470 PRO HD1 . 6890 1 215 . 1 1 21 21 PRO CA C 13 65.32 0.30 . 1 . . . . 470 PRO CA . 6890 1 216 . 1 1 21 21 PRO CB C 13 31.23 0.30 . 1 . . . . 470 PRO CB . 6890 1 217 . 1 1 21 21 PRO CG C 13 27.66 0.30 . 1 . . . . 470 PRO CG . 6890 1 218 . 1 1 21 21 PRO CD C 13 50.07 0.30 . 1 . . . . 470 PRO CD . 6890 1 219 . 1 1 22 22 ASN H H 1 8.05 0.02 . 1 . . . . 471 ASN HN . 6890 1 220 . 1 1 22 22 ASN HA H 1 4.49 0.02 . 1 . . . . 471 ASN HA . 6890 1 221 . 1 1 22 22 ASN HB2 H 1 3.22 0.02 . 2 . . . . 471 ASN HB1 . 6890 1 222 . 1 1 22 22 ASN HB3 H 1 2.89 0.02 . 2 . . . . 471 ASN HB2 . 6890 1 223 . 1 1 22 22 ASN HD21 H 1 7.54 0.02 . 2 . . . . 471 ASN HD21 . 6890 1 224 . 1 1 22 22 ASN HD22 H 1 5.53 0.02 . 2 . . . . 471 ASN HD22 . 6890 1 225 . 1 1 22 22 ASN CA C 13 52.26 0.30 . 1 . . . . 471 ASN CA . 6890 1 226 . 1 1 22 22 ASN CB C 13 36.62 0.30 . 1 . . . . 471 ASN CB . 6890 1 227 . 1 1 22 22 ASN N N 15 112.38 0.30 . 1 . . . . 471 ASN N . 6890 1 228 . 1 1 22 22 ASN ND2 N 15 105.37 0.30 . 1 . . . . 471 ASN ND2 . 6890 1 229 . 1 1 23 23 GLY H H 1 8.71 0.02 . 1 . . . . 472 GLY HN . 6890 1 230 . 1 1 23 23 GLY HA2 H 1 4.29 0.02 . 2 . . . . 472 GLY HA1 . 6890 1 231 . 1 1 23 23 GLY HA3 H 1 3.54 0.02 . 2 . . . . 472 GLY HA2 . 6890 1 232 . 1 1 23 23 GLY CA C 13 44.67 0.30 . 1 . . . . 472 GLY CA . 6890 1 233 . 1 1 23 23 GLY N N 15 109.03 0.30 . 1 . . . . 472 GLY N . 6890 1 234 . 1 1 24 24 ARG H H 1 8.11 0.02 . 1 . . . . 473 ARG HN . 6890 1 235 . 1 1 24 24 ARG HA H 1 4.47 0.02 . 1 . . . . 473 ARG HA . 6890 1 236 . 1 1 24 24 ARG HB2 H 1 1.93 0.02 . 2 . . . . 473 ARG HB1 . 6890 1 237 . 1 1 24 24 ARG HB3 H 1 1.51 0.02 . 2 . . . . 473 ARG HB2 . 6890 1 238 . 1 1 24 24 ARG HG2 H 1 1.63 0.02 . 2 . . . . 473 ARG HG1 . 6890 1 239 . 1 1 24 24 ARG HG3 H 1 1.48 0.02 . 2 . . . . 473 ARG HG2 . 6890 1 240 . 1 1 24 24 ARG HD2 H 1 2.44 0.02 . 2 . . . . 473 ARG HD1 . 6890 1 241 . 1 1 24 24 ARG HD3 H 1 1.31 0.02 . 2 . . . . 473 ARG HD2 . 6890 1 242 . 1 1 24 24 ARG CA C 13 55.38 0.30 . 1 . . . . 473 ARG CA . 6890 1 243 . 1 1 24 24 ARG CB C 13 31.68 0.30 . 1 . . . . 473 ARG CB . 6890 1 244 . 1 1 24 24 ARG CG C 13 26.39 0.30 . 1 . . . . 473 ARG CG . 6890 1 245 . 1 1 24 24 ARG CD C 13 42.77 0.30 . 1 . . . . 473 ARG CD . 6890 1 246 . 1 1 24 24 ARG N N 15 124.07 0.30 . 1 . . . . 473 ARG N . 6890 1 247 . 1 1 25 25 THR H H 1 8.97 0.02 . 1 . . . . 474 THR HN . 6890 1 248 . 1 1 25 25 THR HA H 1 4.71 0.02 . 1 . . . . 474 THR HA . 6890 1 249 . 1 1 25 25 THR HB H 1 4.03 0.02 . 1 . . . . 474 THR HB . 6890 1 250 . 1 1 25 25 THR HG21 H 1 0.83 0.02 . 1 . . . . 474 THR HG21 . 6890 1 251 . 1 1 25 25 THR HG22 H 1 0.83 0.02 . 1 . . . . 474 THR HG21 . 6890 1 252 . 1 1 25 25 THR HG23 H 1 0.83 0.02 . 1 . . . . 474 THR HG21 . 6890 1 253 . 1 1 25 25 THR CA C 13 63.89 0.30 . 1 . . . . 474 THR CA . 6890 1 254 . 1 1 25 25 THR CB C 13 69.28 0.30 . 1 . . . . 474 THR CB . 6890 1 255 . 1 1 25 25 THR CG2 C 13 22.34 0.30 . 1 . . . . 474 THR CG2 . 6890 1 256 . 1 1 25 25 THR N N 15 124.53 0.30 . 1 . . . . 474 THR N . 6890 1 257 . 1 1 26 26 PHE H H 1 9.35 0.02 . 1 . . . . 475 PHE HN . 6890 1 258 . 1 1 26 26 PHE HA H 1 5.21 0.02 . 1 . . . . 475 PHE HA . 6890 1 259 . 1 1 26 26 PHE HB2 H 1 3.19 0.02 . 2 . . . . 475 PHE HB1 . 6890 1 260 . 1 1 26 26 PHE HB3 H 1 2.58 0.02 . 2 . . . . 475 PHE HB2 . 6890 1 261 . 1 1 26 26 PHE HD1 H 1 7.03 0.02 . 3 . . . . 475 PHE HD1 . 6890 1 262 . 1 1 26 26 PHE HE1 H 1 6.76 0.02 . 3 . . . . 475 PHE HE1 . 6890 1 263 . 1 1 26 26 PHE HZ H 1 6.98 0.02 . 1 . . . . 475 PHE HZ . 6890 1 264 . 1 1 26 26 PHE CA C 13 54.30 0.30 . 1 . . . . 475 PHE CA . 6890 1 265 . 1 1 26 26 PHE CB C 13 41.53 0.30 . 1 . . . . 475 PHE CB . 6890 1 266 . 1 1 26 26 PHE CD1 C 13 129.02 0.30 . 3 . . . . 475 PHE CD1 . 6890 1 267 . 1 1 26 26 PHE CE1 C 13 129.02 0.30 . 3 . . . . 475 PHE CE1 . 6890 1 268 . 1 1 26 26 PHE CZ C 13 128.62 0.30 . 1 . . . . 475 PHE CZ . 6890 1 269 . 1 1 26 26 PHE N N 15 123.55 0.30 . 1 . . . . 475 PHE N . 6890 1 270 . 1 1 27 27 PHE H H 1 9.12 0.02 . 1 . . . . 476 PHE HN . 6890 1 271 . 1 1 27 27 PHE HA H 1 5.14 0.02 . 1 . . . . 476 PHE HA . 6890 1 272 . 1 1 27 27 PHE HB2 H 1 3.36 0.02 . 2 . . . . 476 PHE HB1 . 6890 1 273 . 1 1 27 27 PHE HB3 H 1 3.18 0.02 . 2 . . . . 476 PHE HB2 . 6890 1 274 . 1 1 27 27 PHE HD1 H 1 7.08 0.02 . 3 . . . . 476 PHE HD1 . 6890 1 275 . 1 1 27 27 PHE HE1 H 1 7.30 0.02 . 3 . . . . 476 PHE HE1 . 6890 1 276 . 1 1 27 27 PHE CA C 13 56.71 0.30 . 1 . . . . 476 PHE CA . 6890 1 277 . 1 1 27 27 PHE CB C 13 41.73 0.30 . 1 . . . . 476 PHE CB . 6890 1 278 . 1 1 27 27 PHE CD1 C 13 131.53 0.30 . 3 . . . . 476 PHE CD1 . 6890 1 279 . 1 1 27 27 PHE CE1 C 13 129.76 0.30 . 3 . . . . 476 PHE CE1 . 6890 1 280 . 1 1 27 27 PHE N N 15 116.20 0.30 . 1 . . . . 476 PHE N . 6890 1 281 . 1 1 28 28 ILE H H 1 9.18 0.02 . 1 . . . . 477 ILE HN . 6890 1 282 . 1 1 28 28 ILE HA H 1 4.23 0.02 . 1 . . . . 477 ILE HA . 6890 1 283 . 1 1 28 28 ILE HB H 1 1.45 0.02 . 1 . . . . 477 ILE HB . 6890 1 284 . 1 1 28 28 ILE HG12 H 1 1.11 0.02 . 9 . . . . 477 ILE HG11 . 6890 1 285 . 1 1 28 28 ILE HG13 H 1 0.59 0.02 . 9 . . . . 477 ILE HG12 . 6890 1 286 . 1 1 28 28 ILE HG21 H 1 0.16 0.02 . 1 . . . . 477 ILE HG21 . 6890 1 287 . 1 1 28 28 ILE HG22 H 1 0.16 0.02 . 1 . . . . 477 ILE HG21 . 6890 1 288 . 1 1 28 28 ILE HG23 H 1 0.16 0.02 . 1 . . . . 477 ILE HG21 . 6890 1 289 . 1 1 28 28 ILE HD11 H 1 0.36 0.02 . 1 . . . . 477 ILE HD11 . 6890 1 290 . 1 1 28 28 ILE HD12 H 1 0.36 0.02 . 1 . . . . 477 ILE HD11 . 6890 1 291 . 1 1 28 28 ILE HD13 H 1 0.36 0.02 . 1 . . . . 477 ILE HD11 . 6890 1 292 . 1 1 28 28 ILE CA C 13 60.70 0.30 . 1 . . . . 477 ILE CA . 6890 1 293 . 1 1 28 28 ILE CB C 13 39.99 0.30 . 1 . . . . 477 ILE CB . 6890 1 294 . 1 1 28 28 ILE CG1 C 13 28.27 0.30 . 1 . . . . 477 ILE CG1 . 6890 1 295 . 1 1 28 28 ILE CG2 C 13 18.51 0.30 . 1 . . . . 477 ILE CG2 . 6890 1 296 . 1 1 28 28 ILE CD1 C 13 14.97 0.30 . 1 . . . . 477 ILE CD1 . 6890 1 297 . 1 1 28 28 ILE N N 15 122.30 0.30 . 1 . . . . 477 ILE N . 6890 1 298 . 1 1 29 29 ASP H H 1 8.27 0.02 . 1 . . . . 478 ASP HN . 6890 1 299 . 1 1 29 29 ASP HA H 1 3.48 0.02 . 1 . . . . 478 ASP HA . 6890 1 300 . 1 1 29 29 ASP HB2 H 1 2.06 0.02 . 2 . . . . 478 ASP HB1 . 6890 1 301 . 1 1 29 29 ASP HB3 H 1 0.59 0.02 . 2 . . . . 478 ASP HB2 . 6890 1 302 . 1 1 29 29 ASP CA C 13 50.54 0.30 . 1 . . . . 478 ASP CA . 6890 1 303 . 1 1 29 29 ASP CB C 13 39.05 0.30 . 1 . . . . 478 ASP CB . 6890 1 304 . 1 1 29 29 ASP N N 15 125.67 0.30 . 1 . . . . 478 ASP N . 6890 1 305 . 1 1 30 30 HIS H H 1 8.52 0.02 . 1 . . . . 479 HIS HN . 6890 1 306 . 1 1 30 30 HIS HA H 1 4.20 0.02 . 1 . . . . 479 HIS HA . 6890 1 307 . 1 1 30 30 HIS HB2 H 1 3.10 0.02 . 2 . . . . 479 HIS HB1 . 6890 1 308 . 1 1 30 30 HIS HD2 H 1 6.79 0.02 . 1 . . . . 479 HIS HD2 . 6890 1 309 . 1 1 30 30 HIS HE1 H 1 7.56 0.02 . 1 . . . . 479 HIS HE1 . 6890 1 310 . 1 1 30 30 HIS CA C 13 58.82 0.30 . 1 . . . . 479 HIS CA . 6890 1 311 . 1 1 30 30 HIS CB C 13 30.01 0.30 . 1 . . . . 479 HIS CB . 6890 1 312 . 1 1 30 30 HIS CD2 C 13 119.61 0.30 . 1 . . . . 479 HIS CD2 . 6890 1 313 . 1 1 30 30 HIS CE1 C 13 137.22 0.30 . 1 . . . . 479 HIS CE1 . 6890 1 314 . 1 1 30 30 HIS N N 15 122.29 0.30 . 1 . . . . 479 HIS N . 6890 1 315 . 1 1 31 31 ALA H H 1 8.32 0.02 . 1 . . . . 480 ALA HN . 6890 1 316 . 1 1 31 31 ALA HA H 1 4.15 0.02 . 1 . . . . 480 ALA HA . 6890 1 317 . 1 1 31 31 ALA HB1 H 1 1.40 0.02 . 1 . . . . 480 ALA HB1 . 6890 1 318 . 1 1 31 31 ALA HB2 H 1 1.40 0.02 . 1 . . . . 480 ALA HB1 . 6890 1 319 . 1 1 31 31 ALA HB3 H 1 1.40 0.02 . 1 . . . . 480 ALA HB1 . 6890 1 320 . 1 1 31 31 ALA CA C 13 54.25 0.30 . 1 . . . . 480 ALA CA . 6890 1 321 . 1 1 31 31 ALA CB C 13 18.30 0.30 . 1 . . . . 480 ALA CB . 6890 1 322 . 1 1 31 31 ALA N N 15 121.22 0.30 . 1 . . . . 480 ALA N . 6890 1 323 . 1 1 32 32 SER H H 1 6.98 0.02 . 1 . . . . 481 SER HN . 6890 1 324 . 1 1 32 32 SER HA H 1 4.27 0.02 . 1 . . . . 481 SER HA . 6890 1 325 . 1 1 32 32 SER HB2 H 1 3.65 0.02 . 2 . . . . 481 SER HB1 . 6890 1 326 . 1 1 32 32 SER HB3 H 1 3.42 0.02 . 2 . . . . 481 SER HB2 . 6890 1 327 . 1 1 32 32 SER CA C 13 57.27 0.30 . 1 . . . . 481 SER CA . 6890 1 328 . 1 1 32 32 SER CB C 13 62.86 0.30 . 1 . . . . 481 SER CB . 6890 1 329 . 1 1 32 32 SER N N 15 110.19 0.30 . 1 . . . . 481 SER N . 6890 1 330 . 1 1 33 33 ARG H H 1 7.36 0.02 . 1 . . . . 482 ARG HN . 6890 1 331 . 1 1 33 33 ARG HA H 1 2.31 0.02 . 1 . . . . 482 ARG HA . 6890 1 332 . 1 1 33 33 ARG HB2 H 1 1.65 0.02 . 2 . . . . 482 ARG HB1 . 6890 1 333 . 1 1 33 33 ARG HB3 H 1 0.82 0.02 . 2 . . . . 482 ARG HB2 . 6890 1 334 . 1 1 33 33 ARG HG2 H 1 0.99 0.02 . 2 . . . . 482 ARG HG1 . 6890 1 335 . 1 1 33 33 ARG HG3 H 1 0.72 0.02 . 2 . . . . 482 ARG HG2 . 6890 1 336 . 1 1 33 33 ARG HD2 H 1 3.07 0.02 . 2 . . . . 482 ARG HD1 . 6890 1 337 . 1 1 33 33 ARG HD3 H 1 2.91 0.02 . 2 . . . . 482 ARG HD2 . 6890 1 338 . 1 1 33 33 ARG CA C 13 56.31 0.30 . 1 . . . . 482 ARG CA . 6890 1 339 . 1 1 33 33 ARG CB C 13 26.20 0.30 . 1 . . . . 482 ARG CB . 6890 1 340 . 1 1 33 33 ARG CG C 13 27.32 0.30 . 1 . . . . 482 ARG CG . 6890 1 341 . 1 1 33 33 ARG CD C 13 43.02 0.30 . 1 . . . . 482 ARG CD . 6890 1 342 . 1 1 33 33 ARG N N 15 118.94 0.30 . 1 . . . . 482 ARG N . 6890 1 343 . 1 1 34 34 ARG H H 1 7.42 0.02 . 1 . . . . 483 ARG HN . 6890 1 344 . 1 1 34 34 ARG HA H 1 4.96 0.02 . 1 . . . . 483 ARG HA . 6890 1 345 . 1 1 34 34 ARG HB2 H 1 1.66 0.02 . 2 . . . . 483 ARG HB1 . 6890 1 346 . 1 1 34 34 ARG HB3 H 1 1.56 0.02 . 2 . . . . 483 ARG HB2 . 6890 1 347 . 1 1 34 34 ARG HG2 H 1 1.39 0.02 . 2 . . . . 483 ARG HG2 . 6890 1 348 . 1 1 34 34 ARG HD2 H 1 3.15 0.02 . 2 . . . . 483 ARG HD1 . 6890 1 349 . 1 1 34 34 ARG CA C 13 53.84 0.30 . 1 . . . . 483 ARG CA . 6890 1 350 . 1 1 34 34 ARG CB C 13 34.69 0.30 . 1 . . . . 483 ARG CB . 6890 1 351 . 1 1 34 34 ARG CG C 13 26.98 0.30 . 1 . . . . 483 ARG CG . 6890 1 352 . 1 1 34 34 ARG CD C 13 43.00 0.30 . 1 . . . . 483 ARG CD . 6890 1 353 . 1 1 34 34 ARG N N 15 116.47 0.30 . 1 . . . . 483 ARG N . 6890 1 354 . 1 1 35 35 THR H H 1 8.02 0.02 . 1 . . . . 484 THR HN . 6890 1 355 . 1 1 35 35 THR HA H 1 5.53 0.02 . 1 . . . . 484 THR HA . 6890 1 356 . 1 1 35 35 THR HB H 1 4.18 0.02 . 1 . . . . 484 THR HB . 6890 1 357 . 1 1 35 35 THR HG21 H 1 1.00 0.02 . 1 . . . . 484 THR HG21 . 6890 1 358 . 1 1 35 35 THR HG22 H 1 1.00 0.02 . 1 . . . . 484 THR HG21 . 6890 1 359 . 1 1 35 35 THR HG23 H 1 1.00 0.02 . 1 . . . . 484 THR HG21 . 6890 1 360 . 1 1 35 35 THR CA C 13 58.14 0.30 . 1 . . . . 484 THR CA . 6890 1 361 . 1 1 35 35 THR CB C 13 71.17 0.30 . 1 . . . . 484 THR CB . 6890 1 362 . 1 1 35 35 THR CG2 C 13 22.48 0.30 . 1 . . . . 484 THR CG2 . 6890 1 363 . 1 1 35 35 THR N N 15 110.46 0.30 . 1 . . . . 484 THR N . 6890 1 364 . 1 1 36 36 THR H H 1 9.12 0.02 . 1 . . . . 485 THR HN . 6890 1 365 . 1 1 36 36 THR HA H 1 4.67 0.02 . 1 . . . . 485 THR HA . 6890 1 366 . 1 1 36 36 THR HB H 1 4.43 0.02 . 1 . . . . 485 THR HB . 6890 1 367 . 1 1 36 36 THR HG21 H 1 1.64 0.02 . 1 . . . . 485 THR HG21 . 6890 1 368 . 1 1 36 36 THR HG22 H 1 1.64 0.02 . 1 . . . . 485 THR HG21 . 6890 1 369 . 1 1 36 36 THR HG23 H 1 1.64 0.02 . 1 . . . . 485 THR HG21 . 6890 1 370 . 1 1 36 36 THR CA C 13 59.33 0.30 . 1 . . . . 485 THR CA . 6890 1 371 . 1 1 36 36 THR CB C 13 68.44 0.30 . 1 . . . . 485 THR CB . 6890 1 372 . 1 1 36 36 THR CG2 C 13 19.24 0.30 . 1 . . . . 485 THR CG2 . 6890 1 373 . 1 1 36 36 THR N N 15 114.17 0.30 . 1 . . . . 485 THR N . 6890 1 374 . 1 1 37 37 TRP H H 1 8.83 0.02 . 1 . . . . 486 TRP HN . 6890 1 375 . 1 1 37 37 TRP HA H 1 5.46 0.02 . 1 . . . . 486 TRP HA . 6890 1 376 . 1 1 37 37 TRP HB2 H 1 3.88 0.02 . 2 . . . . 486 TRP HB1 . 6890 1 377 . 1 1 37 37 TRP HB3 H 1 3.10 0.02 . 2 . . . . 486 TRP HB2 . 6890 1 378 . 1 1 37 37 TRP HD1 H 1 7.24 0.02 . 1 . . . . 486 TRP HD1 . 6890 1 379 . 1 1 37 37 TRP HE1 H 1 10.18 0.02 . 1 . . . . 486 TRP HE1 . 6890 1 380 . 1 1 37 37 TRP HE3 H 1 8.23 0.02 . 1 . . . . 486 TRP HE3 . 6890 1 381 . 1 1 37 37 TRP HZ2 H 1 7.14 0.02 . 1 . . . . 486 TRP HZ2 . 6890 1 382 . 1 1 37 37 TRP HZ3 H 1 6.90 0.02 . 1 . . . . 486 TRP HZ3 . 6890 1 383 . 1 1 37 37 TRP HH2 H 1 6.98 0.02 . 1 . . . . 486 TRP HH2 . 6890 1 384 . 1 1 37 37 TRP CA C 13 57.28 0.30 . 1 . . . . 486 TRP CA . 6890 1 385 . 1 1 37 37 TRP CB C 13 31.66 0.30 . 1 . . . . 486 TRP CB . 6890 1 386 . 1 1 37 37 TRP CD1 C 13 126.97 0.30 . 1 . . . . 486 TRP CD1 . 6890 1 387 . 1 1 37 37 TRP CE3 C 13 121.75 0.30 . 1 . . . . 486 TRP CE3 . 6890 1 388 . 1 1 37 37 TRP CZ2 C 13 113.78 0.30 . 1 . . . . 486 TRP CZ2 . 6890 1 389 . 1 1 37 37 TRP CZ3 C 13 122.20 0.30 . 1 . . . . 486 TRP CZ3 . 6890 1 390 . 1 1 37 37 TRP CH2 C 13 122.27 0.30 . 1 . . . . 486 TRP CH2 . 6890 1 391 . 1 1 37 37 TRP N N 15 126.08 0.30 . 1 . . . . 486 TRP N . 6890 1 392 . 1 1 37 37 TRP NE1 N 15 128.38 0.30 . 1 . . . . 486 TRP NE1 . 6890 1 393 . 1 1 38 38 ILE H H 1 8.68 0.02 . 1 . . . . 487 ILE HN . 6890 1 394 . 1 1 38 38 ILE HA H 1 3.78 0.02 . 1 . . . . 487 ILE HA . 6890 1 395 . 1 1 38 38 ILE HB H 1 1.92 0.02 . 1 . . . . 487 ILE HB . 6890 1 396 . 1 1 38 38 ILE HG12 H 1 1.58 0.02 . 2 . . . . 487 ILE HG11 . 6890 1 397 . 1 1 38 38 ILE HG13 H 1 1.25 0.02 . 2 . . . . 487 ILE HG12 . 6890 1 398 . 1 1 38 38 ILE HG21 H 1 0.56 0.02 . 1 . . . . 487 ILE HG21 . 6890 1 399 . 1 1 38 38 ILE HG22 H 1 0.56 0.02 . 1 . . . . 487 ILE HG21 . 6890 1 400 . 1 1 38 38 ILE HG23 H 1 0.56 0.02 . 1 . . . . 487 ILE HG21 . 6890 1 401 . 1 1 38 38 ILE HD11 H 1 0.84 0.02 . 1 . . . . 487 ILE HD11 . 6890 1 402 . 1 1 38 38 ILE HD12 H 1 0.84 0.02 . 1 . . . . 487 ILE HD11 . 6890 1 403 . 1 1 38 38 ILE HD13 H 1 0.84 0.02 . 1 . . . . 487 ILE HD11 . 6890 1 404 . 1 1 38 38 ILE CA C 13 60.35 0.30 . 1 . . . . 487 ILE CA . 6890 1 405 . 1 1 38 38 ILE CB C 13 36.60 0.30 . 1 . . . . 487 ILE CB . 6890 1 406 . 1 1 38 38 ILE CG1 C 13 26.99 0.30 . 1 . . . . 487 ILE CG1 . 6890 1 407 . 1 1 38 38 ILE CG2 C 13 16.93 0.30 . 1 . . . . 487 ILE CG2 . 6890 1 408 . 1 1 38 38 ILE CD1 C 13 11.10 0.30 . 1 . . . . 487 ILE CD1 . 6890 1 409 . 1 1 38 38 ILE N N 15 119.94 0.30 . 1 . . . . 487 ILE N . 6890 1 410 . 1 1 39 39 ASP H H 1 7.92 0.02 . 1 . . . . 488 ASP HN . 6890 1 411 . 1 1 39 39 ASP HA H 1 2.33 0.02 . 1 . . . . 488 ASP HA . 6890 1 412 . 1 1 39 39 ASP HB2 H 1 3.09 0.02 . 2 . . . . 488 ASP HB1 . 6890 1 413 . 1 1 39 39 ASP HB3 H 1 2.13 0.02 . 2 . . . . 488 ASP HB2 . 6890 1 414 . 1 1 39 39 ASP CA C 13 49.85 0.30 . 1 . . . . 488 ASP CA . 6890 1 415 . 1 1 39 39 ASP CB C 13 41.22 0.30 . 1 . . . . 488 ASP CB . 6890 1 416 . 1 1 39 39 ASP N N 15 130.68 0.30 . 1 . . . . 488 ASP N . 6890 1 417 . 1 1 40 40 PRO HA H 1 3.94 0.02 . 1 . . . . 489 PRO HA . 6890 1 418 . 1 1 40 40 PRO HB2 H 1 0.88 0.02 . 2 . . . . 489 PRO HB1 . 6890 1 419 . 1 1 40 40 PRO HB3 H 1 0.69 0.02 . 2 . . . . 489 PRO HB2 . 6890 1 420 . 1 1 40 40 PRO HG2 H 1 0.57 0.02 . 2 . . . . 489 PRO HG1 . 6890 1 421 . 1 1 40 40 PRO HG3 H 1 0.17 0.02 . 2 . . . . 489 PRO HG2 . 6890 1 422 . 1 1 40 40 PRO HD2 H 1 2.89 0.02 . 2 . . . . 489 PRO HD1 . 6890 1 423 . 1 1 40 40 PRO HD3 H 1 2.70 0.02 . 2 . . . . 489 PRO HD2 . 6890 1 424 . 1 1 40 40 PRO CA C 13 62.37 0.30 . 1 . . . . 489 PRO CA . 6890 1 425 . 1 1 40 40 PRO CB C 13 30.68 0.30 . 1 . . . . 489 PRO CB . 6890 1 426 . 1 1 40 40 PRO CG C 13 25.79 0.30 . 1 . . . . 489 PRO CG . 6890 1 427 . 1 1 40 40 PRO CD C 13 49.66 0.30 . 1 . . . . 489 PRO CD . 6890 1 428 . 1 1 41 41 ARG H H 1 8.47 0.02 . 1 . . . . 490 ARG HN . 6890 1 429 . 1 1 41 41 ARG HA H 1 3.85 0.02 . 1 . . . . 490 ARG HA . 6890 1 430 . 1 1 41 41 ARG HB2 H 1 1.74 0.02 . 2 . . . . 490 ARG HB1 . 6890 1 431 . 1 1 41 41 ARG HB3 H 1 1.56 0.02 . 2 . . . . 490 ARG HB2 . 6890 1 432 . 1 1 41 41 ARG HG2 H 1 1.74 0.02 . 2 . . . . 490 ARG HG1 . 6890 1 433 . 1 1 41 41 ARG HG3 H 1 1.14 0.02 . 2 . . . . 490 ARG HG2 . 6890 1 434 . 1 1 41 41 ARG HD2 H 1 2.87 0.02 . 2 . . . . 490 ARG HD1 . 6890 1 435 . 1 1 41 41 ARG HD3 H 1 2.81 0.02 . 2 . . . . 490 ARG HD2 . 6890 1 436 . 1 1 41 41 ARG HE H 1 8.85 0.02 . 1 . . . . 490 ARG HE . 6890 1 437 . 1 1 41 41 ARG HH21 H 1 7.05 0.02 . 1 . . . . 490 ARG HH21 . 6890 1 438 . 1 1 41 41 ARG CA C 13 56.83 0.30 . 1 . . . . 490 ARG CA . 6890 1 439 . 1 1 41 41 ARG CB C 13 29.60 0.30 . 1 . . . . 490 ARG CB . 6890 1 440 . 1 1 41 41 ARG CG C 13 26.22 0.30 . 1 . . . . 490 ARG CG . 6890 1 441 . 1 1 41 41 ARG CD C 13 42.81 0.30 . 1 . . . . 490 ARG CD . 6890 1 442 . 1 1 41 41 ARG N N 15 119.67 0.30 . 1 . . . . 490 ARG N . 6890 1 443 . 1 1 41 41 ARG NE N 15 84.75 0.30 . 1 . . . . 490 ARG NE . 6890 1 444 . 1 1 41 41 ARG NH2 N 15 73.58 0.30 . 2 . . . . 490 ARG NH2 . 6890 1 445 . 1 1 42 42 ASN H H 1 7.16 0.02 . 1 . . . . 491 ASN HN . 6890 1 446 . 1 1 42 42 ASN HA H 1 4.62 0.02 . 1 . . . . 491 ASN HA . 6890 1 447 . 1 1 42 42 ASN HB2 H 1 2.80 0.02 . 2 . . . . 491 ASN HB1 . 6890 1 448 . 1 1 42 42 ASN HB3 H 1 2.68 0.02 . 2 . . . . 491 ASN HB2 . 6890 1 449 . 1 1 42 42 ASN HD21 H 1 7.42 0.02 . 2 . . . . 491 ASN HD21 . 6890 1 450 . 1 1 42 42 ASN HD22 H 1 6.74 0.02 . 2 . . . . 491 ASN HD22 . 6890 1 451 . 1 1 42 42 ASN CA C 13 52.36 0.30 . 1 . . . . 491 ASN CA . 6890 1 452 . 1 1 42 42 ASN CB C 13 38.84 0.30 . 1 . . . . 491 ASN CB . 6890 1 453 . 1 1 42 42 ASN N N 15 113.63 0.30 . 1 . . . . 491 ASN N . 6890 1 454 . 1 1 42 42 ASN ND2 N 15 111.23 0.30 . 1 . . . . 491 ASN ND2 . 6890 1 455 . 1 1 43 43 GLY H H 1 8.53 0.02 . 1 . . . . 492 GLY HN . 6890 1 456 . 1 1 43 43 GLY HA2 H 1 3.86 0.02 . 2 . . . . 492 GLY HA1 . 6890 1 457 . 1 1 43 43 GLY HA3 H 1 3.65 0.02 . 2 . . . . 492 GLY HA2 . 6890 1 458 . 1 1 43 43 GLY CA C 13 45.59 0.30 . 1 . . . . 492 GLY CA . 6890 1 459 . 1 1 43 43 GLY N N 15 109.65 0.30 . 1 . . . . 492 GLY N . 6890 1 460 . 1 1 44 44 ARG H H 1 8.16 0.02 . 1 . . . . 493 ARG HN . 6890 1 461 . 1 1 44 44 ARG HA H 1 4.44 0.02 . 1 . . . . 493 ARG HA . 6890 1 462 . 1 1 44 44 ARG HB2 H 1 1.78 0.02 . 2 . . . . 493 ARG HB1 . 6890 1 463 . 1 1 44 44 ARG HB3 H 1 1.67 0.02 . 2 . . . . 493 ARG HB2 . 6890 1 464 . 1 1 44 44 ARG HG2 H 1 1.50 0.02 . 2 . . . . 493 ARG HG1 . 6890 1 465 . 1 1 44 44 ARG HD2 H 1 3.13 0.02 . 2 . . . . 493 ARG HD1 . 6890 1 466 . 1 1 44 44 ARG CA C 13 54.92 0.30 . 1 . . . . 493 ARG CA . 6890 1 467 . 1 1 44 44 ARG CB C 13 31.35 0.30 . 1 . . . . 493 ARG CB . 6890 1 468 . 1 1 44 44 ARG CG C 13 26.87 0.30 . 1 . . . . 493 ARG CG . 6890 1 469 . 1 1 44 44 ARG CD C 13 42.95 0.30 . 1 . . . . 493 ARG CD . 6890 1 470 . 1 1 44 44 ARG N N 15 120.34 0.30 . 1 . . . . 493 ARG N . 6890 1 471 . 1 1 45 45 ALA H H 1 8.61 0.02 . 1 . . . . 494 ALA HN . 6890 1 472 . 1 1 45 45 ALA HA H 1 4.59 0.02 . 1 . . . . 494 ALA HA . 6890 1 473 . 1 1 45 45 ALA HB1 H 1 1.37 0.02 . 1 . . . . 494 ALA HB1 . 6890 1 474 . 1 1 45 45 ALA HB2 H 1 1.37 0.02 . 1 . . . . 494 ALA HB1 . 6890 1 475 . 1 1 45 45 ALA HB3 H 1 1.37 0.02 . 1 . . . . 494 ALA HB1 . 6890 1 476 . 1 1 45 45 ALA CA C 13 51.66 0.30 . 1 . . . . 494 ALA CA . 6890 1 477 . 1 1 45 45 ALA CB C 13 18.98 0.30 . 1 . . . . 494 ALA CB . 6890 1 478 . 1 1 45 45 ALA N N 15 127.07 0.30 . 1 . . . . 494 ALA N . 6890 1 479 . 1 1 46 46 SER H H 1 8.43 0.02 . 1 . . . . 495 SER HN . 6890 1 480 . 1 1 46 46 SER HA H 1 4.27 0.02 . 1 . . . . 495 SER HA . 6890 1 481 . 1 1 46 46 SER HB2 H 1 4.08 0.02 . 2 . . . . 495 SER HB1 . 6890 1 482 . 1 1 46 46 SER CA C 13 59.55 0.30 . 1 . . . . 495 SER CA . 6890 1 483 . 1 1 46 46 SER CB C 13 64.46 0.30 . 1 . . . . 495 SER CB . 6890 1 484 . 1 1 46 46 SER N N 15 122.65 0.30 . 1 . . . . 495 SER N . 6890 1 stop_ save_ ################################### # 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_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 6890 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_2_and_conditions_4 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _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 $sample_2 isotropic 6890 2 . . 2 $sample_4 isotropic 6890 2 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 . . 6890 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 . 2 2 1 1 THR HA H 1 3.65 0.02 . 1 . . . . 227 THR HA . 6890 2 2 . 2 2 1 1 THR HB H 1 4.21 0.02 . 1 . . . . 227 THR HB . 6890 2 3 . 2 2 1 1 THR HG21 H 1 1.28 0.02 . 1 . . . . 227 THR HG21 . 6890 2 4 . 2 2 1 1 THR HG22 H 1 1.28 0.02 . 1 . . . . 227 THR HG21 . 6890 2 5 . 2 2 1 1 THR HG23 H 1 1.28 0.02 . 1 . . . . 227 THR HG21 . 6890 2 6 . 2 2 2 2 GLY HA2 H 1 4.11 0.02 . 2 . . . . 228 GLY HA1 . 6890 2 7 . 2 2 2 2 GLY HA3 H 1 3.82 0.02 . 2 . . . . 228 GLY HA2 . 6890 2 8 . 2 2 3 3 LEU H H 1 7.78 0.02 . 1 . . . . 229 LEU HN . 6890 2 9 . 2 2 3 3 LEU HA H 1 3.73 0.02 . 1 . . . . 229 LEU HA . 6890 2 10 . 2 2 3 3 LEU HB2 H 1 1.38 0.02 . 2 . . . . 229 LEU HB1 . 6890 2 11 . 2 2 3 3 LEU HB3 H 1 0.73 0.02 . 2 . . . . 229 LEU HB2 . 6890 2 12 . 2 2 3 3 LEU HG H 1 0.68 0.02 . 1 . . . . 229 LEU HG . 6890 2 13 . 2 2 3 3 LEU HD11 H 1 0.21 0.02 . 2 . . . . 229 LEU HD11 . 6890 2 14 . 2 2 3 3 LEU HD12 H 1 0.21 0.02 . 2 . . . . 229 LEU HD11 . 6890 2 15 . 2 2 3 3 LEU HD13 H 1 0.21 0.02 . 2 . . . . 229 LEU HD11 . 6890 2 16 . 2 2 3 3 LEU HD21 H 1 -0.93 0.02 . 2 . . . . 229 LEU HD21 . 6890 2 17 . 2 2 3 3 LEU HD22 H 1 -0.93 0.02 . 2 . . . . 229 LEU HD21 . 6890 2 18 . 2 2 3 3 LEU HD23 H 1 -0.93 0.02 . 2 . . . . 229 LEU HD21 . 6890 2 19 . 2 2 4 4 PRO HA H 1 4.17 0.02 . 1 . . . . 230 PRO HA . 6890 2 20 . 2 2 4 4 PRO HB2 H 1 2.00 0.02 . 2 . . . . 230 PRO HB1 . 6890 2 21 . 2 2 4 4 PRO HB3 H 1 1.15 0.02 . 2 . . . . 230 PRO HB2 . 6890 2 22 . 2 2 4 4 PRO HG2 H 1 1.50 0.02 . 2 . . . . 230 PRO HG1 . 6890 2 23 . 2 2 4 4 PRO HD2 H 1 2.13 0.02 . 2 . . . . 230 PRO HD1 . 6890 2 24 . 2 2 4 4 PRO HD3 H 1 1.24 0.02 . 2 . . . . 230 PRO HD2 . 6890 2 25 . 2 2 5 5 SER H H 1 8.58 0.02 . 1 . . . . 231 SER HN . 6890 2 26 . 2 2 5 5 SER HA H 1 4.19 0.02 . 1 . . . . 231 SER HA . 6890 2 27 . 2 2 5 5 SER HB2 H 1 4.23 0.02 . 2 . . . . 231 SER HB1 . 6890 2 28 . 2 2 5 5 SER HB3 H 1 3.90 0.02 . 2 . . . . 231 SER HB2 . 6890 2 29 . 2 2 6 6 TYR H H 1 9.04 0.02 . 1 . . . . 232 TYR HN . 6890 2 30 . 2 2 6 6 TYR HA H 1 3.46 0.02 . 1 . . . . 232 TYR HA . 6890 2 31 . 2 2 6 6 TYR HB2 H 1 2.75 0.02 . 2 . . . . 232 TYR HB1 . 6890 2 32 . 2 2 6 6 TYR HB3 H 1 2.53 0.02 . 2 . . . . 232 TYR HB2 . 6890 2 33 . 2 2 6 6 TYR HD1 H 1 6.65 0.02 . 1 . . . . 232 TYR HD1 . 6890 2 34 . 2 2 6 6 TYR HD2 H 1 6.65 0.02 . 1 . . . . 232 TYR HD2 . 6890 2 35 . 2 2 6 6 TYR HE1 H 1 6.38 0.02 . 1 . . . . 232 TYR HE1 . 6890 2 36 . 2 2 6 6 TYR HE2 H 1 6.38 0.02 . 1 . . . . 232 TYR HE2 . 6890 2 37 . 2 2 7 7 ASP H H 1 8.13 0.02 . 1 . . . . 233 ASP HN . 6890 2 38 . 2 2 7 7 ASP HA H 1 4.22 0.02 . 1 . . . . 233 ASP HA . 6890 2 39 . 2 2 7 7 ASP HB2 H 1 2.57 0.02 . 2 . . . . 233 ASP HB1 . 6890 2 40 . 2 2 7 7 ASP HB3 H 1 2.43 0.02 . 2 . . . . 233 ASP HB2 . 6890 2 41 . 2 2 8 8 GLU H H 1 7.58 0.02 . 1 . . . . 234 GLU HN . 6890 2 42 . 2 2 8 8 GLU HA H 1 3.88 0.02 . 1 . . . . 234 GLU HA . 6890 2 43 . 2 2 8 8 GLU HB2 H 1 2.07 0.02 . 2 . . . . 234 GLU HB1 . 6890 2 44 . 2 2 8 8 GLU HG2 H 1 2.20 0.02 . 2 . . . . 234 GLU HG1 . 6890 2 45 . 2 2 8 8 GLU HG3 H 1 1.87 0.02 . 2 . . . . 234 GLU HG2 . 6890 2 46 . 2 2 9 9 ALA H H 1 8.05 0.02 . 1 . . . . 235 ALA HN . 6890 2 47 . 2 2 9 9 ALA HA H 1 4.16 0.02 . 1 . . . . 235 ALA HA . 6890 2 48 . 2 2 9 9 ALA HB1 H 1 1.26 0.02 . 1 . . . . 235 ALA HB1 . 6890 2 49 . 2 2 9 9 ALA HB2 H 1 1.26 0.02 . 1 . . . . 235 ALA HB1 . 6890 2 50 . 2 2 9 9 ALA HB3 H 1 1.26 0.02 . 1 . . . . 235 ALA HB1 . 6890 2 51 . 2 2 10 10 LEU H H 1 7.26 0.02 . 1 . . . . 236 LEU HN . 6890 2 52 . 2 2 10 10 LEU HA H 1 4.12 0.02 . 1 . . . . 236 LEU HA . 6890 2 53 . 2 2 10 10 LEU HB2 H 1 1.40 0.02 . 2 . . . . 236 LEU HB1 . 6890 2 54 . 2 2 10 10 LEU HG H 1 1.47 0.02 . 1 . . . . 236 LEU HG . 6890 2 55 . 2 2 10 10 LEU HD11 H 1 0.68 0.02 . 2 . . . . 236 LEU HD11 . 6890 2 56 . 2 2 10 10 LEU HD12 H 1 0.68 0.02 . 2 . . . . 236 LEU HD11 . 6890 2 57 . 2 2 10 10 LEU HD13 H 1 0.68 0.02 . 2 . . . . 236 LEU HD11 . 6890 2 58 . 2 2 10 10 LEU HD21 H 1 0.61 0.02 . 2 . . . . 236 LEU HD21 . 6890 2 59 . 2 2 10 10 LEU HD22 H 1 0.61 0.02 . 2 . . . . 236 LEU HD21 . 6890 2 60 . 2 2 10 10 LEU HD23 H 1 0.61 0.02 . 2 . . . . 236 LEU HD21 . 6890 2 61 . 2 2 11 11 HIS H H 1 7.56 0.02 . 1 . . . . 237 HIS HN . 6890 2 62 . 2 2 11 11 HIS HA H 1 4.35 0.02 . 1 . . . . 237 HIS HA . 6890 2 63 . 2 2 11 11 HIS HB2 H 1 3.18 0.02 . 2 . . . . 237 HIS HB1 . 6890 2 64 . 2 2 11 11 HIS HB3 H 1 3.04 0.02 . 2 . . . . 237 HIS HB2 . 6890 2 65 . 2 2 11 11 HIS HD2 H 1 7.11 0.02 . 1 . . . . 237 HIS HD2 . 6890 2 66 . 2 2 11 11 HIS HE1 H 1 8.28 0.02 . 1 . . . . 237 HIS HE1 . 6890 2 stop_ save_