################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52491 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name chemical-shift_list_1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _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 2 '2D 1H-1H COSY' . . . 52491 1 3 '2D 1H-1H TOCSY' . . . 52491 1 4 '2D 1H-1H NOESY' . . . 52491 1 5 '2D 1H-13C HSQC aliphatic' . . . 52491 1 6 '2D 1H-13C HSQC aromatic' . . . 52491 1 7 '2D 1H-15N HSQC' . . . 52491 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 52491 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 ACE H1 H 1 2.112 0.000 . 1 . . . . . 0 ACE H1 . 52491 1 2 . 1 . 1 1 1 ACE H2 H 1 2.112 0.000 . 1 . . . . . 0 ACE H2 . 52491 1 3 . 1 . 1 1 1 ACE H3 H 1 2.112 0.000 . 1 . . . . . 0 ACE H3 . 52491 1 4 . 1 . 1 1 1 ACE C C 13 24.366 0.000 . 1 . . . . . 0 ACE C . 52491 1 5 . 1 . 1 2 2 GLN H H 1 8.288 0.001 . 1 . . . . . 1 GLN H . 52491 1 6 . 1 . 1 2 2 GLN HA H 1 4.274 0.002 . 1 . . . . . 1 GLN HA . 52491 1 7 . 1 . 1 2 2 GLN HB2 H 1 2.055 0.003 . 2 . . . . . 1 GLN HB2 . 52491 1 8 . 1 . 1 2 2 GLN HB3 H 1 2.134 0.003 . 2 . . . . . 1 GLN HB3 . 52491 1 9 . 1 . 1 2 2 GLN HG2 H 1 2.408 0.002 . 2 . . . . . 1 GLN HG2 . 52491 1 10 . 1 . 1 2 2 GLN HG3 H 1 2.408 0.002 . 2 . . . . . 1 GLN HG3 . 52491 1 11 . 1 . 1 2 2 GLN HE21 H 1 6.719 0.000 . 2 . . . . . 1 GLN HE21 . 52491 1 12 . 1 . 1 2 2 GLN HE22 H 1 7.492 0.001 . 2 . . . . . 1 GLN HE22 . 52491 1 13 . 1 . 1 2 2 GLN CA C 13 56.911 0.000 . 1 . . . . . 1 GLN CA . 52491 1 14 . 1 . 1 2 2 GLN CB C 13 29.334 0.016 . 1 . . . . . 1 GLN CB . 52491 1 15 . 1 . 1 2 2 GLN CG C 13 33.860 0.000 . 1 . . . . . 1 GLN CG . 52491 1 16 . 1 . 1 2 2 GLN NE2 N 15 110.790 0.005 . 1 . . . . . 1 GLN NE2 . 52491 1 17 . 1 . 1 3 3 GLU H H 1 8.786 0.004 . 1 . . . . . 2 GLU H . 52491 1 18 . 1 . 1 3 3 GLU HA H 1 4.262 0.005 . 1 . . . . . 2 GLU HA . 52491 1 19 . 1 . 1 3 3 GLU HB2 H 1 2.053 0.001 . 2 . . . . . 2 GLU HB2 . 52491 1 20 . 1 . 1 3 3 GLU HB3 H 1 2.107 0.005 . 2 . . . . . 2 GLU HB3 . 52491 1 21 . 1 . 1 3 3 GLU HG2 H 1 2.407 0.005 . 2 . . . . . 2 GLU HG2 . 52491 1 22 . 1 . 1 3 3 GLU HG3 H 1 2.407 0.005 . 2 . . . . . 2 GLU HG3 . 52491 1 23 . 1 . 1 3 3 GLU CA C 13 57.955 0.000 . 1 . . . . . 2 GLU CA . 52491 1 24 . 1 . 1 3 3 GLU CB C 13 29.205 0.000 . 1 . . . . . 2 GLU CB . 52491 1 25 . 1 . 1 3 3 GLU CG C 13 35.066 0.000 . 1 . . . . . 2 GLU CG . 52491 1 26 . 1 . 1 3 3 GLU N N 15 120.794 0.000 . 1 . . . . . 2 GLU N . 52491 1 27 . 1 . 1 4 4 GLU H H 1 8.443 0.004 . 1 . . . . . 3 GLU H . 52491 1 28 . 1 . 1 4 4 GLU HA H 1 4.232 0.004 . 1 . . . . . 3 GLU HA . 52491 1 29 . 1 . 1 4 4 GLU HB2 H 1 2.109 0.003 . 2 . . . . . 3 GLU HB2 . 52491 1 30 . 1 . 1 4 4 GLU HB3 H 1 2.109 0.003 . 2 . . . . . 3 GLU HB3 . 52491 1 31 . 1 . 1 4 4 GLU HG2 H 1 2.405 0.002 . 2 . . . . . 3 GLU HG2 . 52491 1 32 . 1 . 1 4 4 GLU HG3 H 1 2.405 0.002 . 2 . . . . . 3 GLU HG3 . 52491 1 33 . 1 . 1 4 4 GLU CA C 13 58.119 0.000 . 1 . . . . . 3 GLU CA . 52491 1 34 . 1 . 1 4 4 GLU CB C 13 29.214 0.000 . 1 . . . . . 3 GLU CB . 52491 1 35 . 1 . 1 4 4 GLU CG C 13 35.066 0.000 . 1 . . . . . 3 GLU CG . 52491 1 36 . 1 . 1 4 4 GLU N N 15 122.535 0.000 . 1 . . . . . 3 GLU N . 52491 1 37 . 1 . 1 5 5 VAL H H 1 7.927 0.002 . 1 . . . . . 4 VAL H . 52491 1 38 . 1 . 1 5 5 VAL HA H 1 3.924 0.003 . 1 . . . . . 4 VAL HA . 52491 1 39 . 1 . 1 5 5 VAL HB H 1 2.159 0.003 . 1 . . . . . 4 VAL HB . 52491 1 40 . 1 . 1 5 5 VAL HG11 H 1 0.999 0.004 . 2 . . . . . 4 VAL QG1 . 52491 1 41 . 1 . 1 5 5 VAL HG12 H 1 0.999 0.004 . 2 . . . . . 4 VAL QG1 . 52491 1 42 . 1 . 1 5 5 VAL HG13 H 1 0.999 0.004 . 2 . . . . . 4 VAL QG1 . 52491 1 43 . 1 . 1 5 5 VAL HG21 H 1 1.042 0.004 . 2 . . . . . 4 VAL QG2 . 52491 1 44 . 1 . 1 5 5 VAL HG22 H 1 1.042 0.004 . 2 . . . . . 4 VAL QG2 . 52491 1 45 . 1 . 1 5 5 VAL HG23 H 1 1.042 0.004 . 2 . . . . . 4 VAL QG2 . 52491 1 46 . 1 . 1 5 5 VAL CA C 13 64.636 0.000 . 1 . . . . . 4 VAL CA . 52491 1 47 . 1 . 1 5 5 VAL CB C 13 32.273 0.000 . 1 . . . . . 4 VAL CB . 52491 1 48 . 1 . 1 5 5 VAL CG1 C 13 20.831 0.000 . 1 . . . . . 4 VAL CG1 . 52491 1 49 . 1 . 1 5 5 VAL CG2 C 13 21.174 0.000 . 1 . . . . . 4 VAL CG2 . 52491 1 50 . 1 . 1 5 5 VAL N N 15 119.038 0.000 . 1 . . . . . 4 VAL N . 52491 1 51 . 1 . 1 6 6 SER H H 1 8.203 0.003 . 1 . . . . . 5 SER H . 52491 1 52 . 1 . 1 6 6 SER HA H 1 4.454 0.004 . 1 . . . . . 5 SER HA . 52491 1 53 . 1 . 1 6 6 SER HB2 H 1 4.010 0.003 . 2 . . . . . 5 SER HB2 . 52491 1 54 . 1 . 1 6 6 SER HB3 H 1 4.087 0.006 . 2 . . . . . 5 SER HB3 . 52491 1 55 . 1 . 1 6 6 SER CB C 13 63.604 0.018 . 1 . . . . . 5 SER CB . 52491 1 56 . 1 . 1 6 6 SER N N 15 116.690 0.000 . 1 . . . . . 5 SER N . 52491 1 57 . 1 . 1 7 7 VAL H H 1 7.890 0.003 . 1 . . . . . 6 VAL H . 52491 1 58 . 1 . 1 7 7 VAL HA H 1 3.834 0.004 . 1 . . . . . 6 VAL HA . 52491 1 59 . 1 . 1 7 7 VAL HB H 1 2.218 0.003 . 1 . . . . . 6 VAL HB . 52491 1 60 . 1 . 1 7 7 VAL HG11 H 1 0.996 0.005 . 2 . . . . . 6 VAL QG1 . 52491 1 61 . 1 . 1 7 7 VAL HG12 H 1 0.996 0.005 . 2 . . . . . 6 VAL QG1 . 52491 1 62 . 1 . 1 7 7 VAL HG13 H 1 0.996 0.005 . 2 . . . . . 6 VAL QG1 . 52491 1 63 . 1 . 1 7 7 VAL HG21 H 1 1.077 0.003 . 2 . . . . . 6 VAL QG2 . 52491 1 64 . 1 . 1 7 7 VAL HG22 H 1 1.077 0.003 . 2 . . . . . 6 VAL QG2 . 52491 1 65 . 1 . 1 7 7 VAL HG23 H 1 1.077 0.003 . 2 . . . . . 6 VAL QG2 . 52491 1 66 . 1 . 1 7 7 VAL CA C 13 64.374 0.000 . 1 . . . . . 6 VAL CA . 52491 1 67 . 1 . 1 7 7 VAL CB C 13 31.887 0.000 . 1 . . . . . 6 VAL CB . 52491 1 68 . 1 . 1 7 7 VAL CG1 C 13 20.356 0.000 . 1 . . . . . 6 VAL CG1 . 52491 1 69 . 1 . 1 7 7 VAL CG2 C 13 21.569 0.000 . 1 . . . . . 6 VAL CG2 . 52491 1 70 . 1 . 1 7 7 VAL N N 15 122.654 0.000 . 1 . . . . . 6 VAL N . 52491 1 71 . 1 . 1 8 8 ILE H H 1 7.799 0.003 . 1 . . . . . 7 ILE H . 52491 1 72 . 1 . 1 8 8 ILE HA H 1 3.828 0.003 . 1 . . . . . 7 ILE HA . 52491 1 73 . 1 . 1 8 8 ILE HB H 1 1.945 0.004 . 1 . . . . . 7 ILE HB . 52491 1 74 . 1 . 1 8 8 ILE HG12 H 1 1.283 0.005 . 2 . . . . . 7 ILE HG12 . 52491 1 75 . 1 . 1 8 8 ILE HG13 H 1 1.658 0.005 . 2 . . . . . 7 ILE HG13 . 52491 1 76 . 1 . 1 8 8 ILE HG21 H 1 0.968 0.002 . 1 . . . . . 7 ILE QG2 . 52491 1 77 . 1 . 1 8 8 ILE HG22 H 1 0.968 0.002 . 1 . . . . . 7 ILE QG2 . 52491 1 78 . 1 . 1 8 8 ILE HG23 H 1 0.968 0.002 . 1 . . . . . 7 ILE QG2 . 52491 1 79 . 1 . 1 8 8 ILE HD11 H 1 0.878 0.006 . 1 . . . . . 7 ILE QD1 . 52491 1 80 . 1 . 1 8 8 ILE HD12 H 1 0.878 0.006 . 1 . . . . . 7 ILE QD1 . 52491 1 81 . 1 . 1 8 8 ILE HD13 H 1 0.878 0.006 . 1 . . . . . 7 ILE QD1 . 52491 1 82 . 1 . 1 8 8 ILE CA C 13 66.049 0.000 . 1 . . . . . 7 ILE CA . 52491 1 83 . 1 . 1 8 8 ILE CB C 13 37.508 0.000 . 1 . . . . . 7 ILE CB . 52491 1 84 . 1 . 1 8 8 ILE CG1 C 13 28.645 0.008 . 1 . . . . . 7 ILE CG1 . 52491 1 85 . 1 . 1 8 8 ILE CG2 C 13 16.984 0.000 . 1 . . . . . 7 ILE CG2 . 52491 1 86 . 1 . 1 8 8 ILE CD1 C 13 11.660 0.000 . 1 . . . . . 7 ILE CD1 . 52491 1 87 . 1 . 1 8 8 ILE N N 15 119.442 0.000 . 1 . . . . . 7 ILE N . 52491 1 88 . 1 . 1 9 9 ASP H H 1 8.154 0.004 . 1 . . . . . 8 ASP H . 52491 1 89 . 1 . 1 9 9 ASP HA H 1 4.408 0.005 . 1 . . . . . 8 ASP HA . 52491 1 90 . 1 . 1 9 9 ASP HB2 H 1 2.882 0.004 . 2 . . . . . 8 ASP HB2 . 52491 1 91 . 1 . 1 9 9 ASP HB3 H 1 2.711 0.004 . 2 . . . . . 8 ASP HB3 . 52491 1 92 . 1 . 1 9 9 ASP CB C 13 40.419 0.001 . 1 . . . . . 8 ASP CB . 52491 1 93 . 1 . 1 9 9 ASP N N 15 118.365 0.000 . 1 . . . . . 8 ASP N . 52491 1 94 . 1 . 1 10 10 ALA H H 1 7.802 0.002 . 1 . . . . . 9 ALA H . 52491 1 95 . 1 . 1 10 10 ALA HA H 1 4.173 0.004 . 1 . . . . . 9 ALA HA . 52491 1 96 . 1 . 1 10 10 ALA HB1 H 1 1.583 0.003 . 1 . . . . . 9 ALA HB# . 52491 1 97 . 1 . 1 10 10 ALA HB2 H 1 1.583 0.003 . 1 . . . . . 9 ALA HB# . 52491 1 98 . 1 . 1 10 10 ALA HB3 H 1 1.583 0.003 . 1 . . . . . 9 ALA HB# . 52491 1 99 . 1 . 1 10 10 ALA CA C 13 55.225 0.000 . 1 . . . . . 9 ALA CA . 52491 1 100 . 1 . 1 10 10 ALA CB C 13 17.769 0.000 . 1 . . . . . 9 ALA CB . 52491 1 101 . 1 . 1 10 10 ALA N N 15 122.212 0.000 . 1 . . . . . 9 ALA N . 52491 1 102 . 1 . 1 11 11 LEU H H 1 8.367 0.005 . 1 . . . . . 10 LEU H . 52491 1 103 . 1 . 1 11 11 LEU HA H 1 4.209 0.006 . 1 . . . . . 10 LEU HA . 52491 1 104 . 1 . 1 11 11 LEU HB2 H 1 1.785 0.004 . 2 . . . . . 10 LEU HB2 . 52491 1 105 . 1 . 1 11 11 LEU HB3 H 1 1.897 0.008 . 2 . . . . . 10 LEU HB3 . 52491 1 106 . 1 . 1 11 11 LEU HG H 1 1.826 0.007 . 1 . . . . . 10 LEU HG . 52491 1 107 . 1 . 1 11 11 LEU HD11 H 1 0.913 0.005 . 2 . . . . . 10 LEU QD1 . 52491 1 108 . 1 . 1 11 11 LEU HD12 H 1 0.913 0.005 . 2 . . . . . 10 LEU QD1 . 52491 1 109 . 1 . 1 11 11 LEU HD13 H 1 0.913 0.005 . 2 . . . . . 10 LEU QD1 . 52491 1 110 . 1 . 1 11 11 LEU HD21 H 1 0.943 0.004 . 2 . . . . . 10 LEU QD2 . 52491 1 111 . 1 . 1 11 11 LEU HD22 H 1 0.943 0.004 . 2 . . . . . 10 LEU QD2 . 52491 1 112 . 1 . 1 11 11 LEU HD23 H 1 0.943 0.004 . 2 . . . . . 10 LEU QD2 . 52491 1 113 . 1 . 1 11 11 LEU CA C 13 58.235 0.000 . 1 . . . . . 10 LEU CA . 52491 1 114 . 1 . 1 11 11 LEU CB C 13 41.903 0.001 . 1 . . . . . 10 LEU CB . 52491 1 115 . 1 . 1 11 11 LEU CG C 13 26.840 0.000 . 1 . . . . . 10 LEU CG . 52491 1 116 . 1 . 1 11 11 LEU CD1 C 13 23.373 0.000 . 1 . . . . . 10 LEU CD1 . 52491 1 117 . 1 . 1 11 11 LEU CD2 C 13 24.505 0.000 . 1 . . . . . 10 LEU CD2 . 52491 1 118 . 1 . 1 11 11 LEU N N 15 121.003 0.000 . 1 . . . . . 10 LEU N . 52491 1 119 . 1 . 1 12 12 LEU H H 1 8.635 0.002 . 1 . . . . . 11 LEU H . 52491 1 120 . 1 . 1 12 12 LEU HA H 1 4.134 0.004 . 1 . . . . . 11 LEU HA . 52491 1 121 . 1 . 1 12 12 LEU HB2 H 1 1.486 0.004 . 2 . . . . . 11 LEU HB2 . 52491 1 122 . 1 . 1 12 12 LEU HB3 H 1 1.977 0.004 . 2 . . . . . 11 LEU HB3 . 52491 1 123 . 1 . 1 12 12 LEU HG H 1 1.962 0.006 . 1 . . . . . 11 LEU HG . 52491 1 124 . 1 . 1 12 12 LEU HD11 H 1 0.881 0.005 . 2 . . . . . 11 LEU QD1 . 52491 1 125 . 1 . 1 12 12 LEU HD12 H 1 0.881 0.005 . 2 . . . . . 11 LEU QD1 . 52491 1 126 . 1 . 1 12 12 LEU HD13 H 1 0.881 0.005 . 2 . . . . . 11 LEU QD1 . 52491 1 127 . 1 . 1 12 12 LEU HD21 H 1 0.924 0.006 . 2 . . . . . 11 LEU QD2 . 52491 1 128 . 1 . 1 12 12 LEU HD22 H 1 0.924 0.006 . 2 . . . . . 11 LEU QD2 . 52491 1 129 . 1 . 1 12 12 LEU HD23 H 1 0.924 0.006 . 2 . . . . . 11 LEU QD2 . 52491 1 130 . 1 . 1 12 12 LEU CA C 13 57.848 0.000 . 1 . . . . . 11 LEU CA . 52491 1 131 . 1 . 1 12 12 LEU CB C 13 41.532 0.010 . 1 . . . . . 11 LEU CB . 52491 1 132 . 1 . 1 12 12 LEU CG C 13 26.844 0.000 . 1 . . . . . 11 LEU CG . 52491 1 133 . 1 . 1 12 12 LEU CD1 C 13 22.007 0.000 . 1 . . . . . 11 LEU CD1 . 52491 1 134 . 1 . 1 12 12 LEU CD2 C 13 25.025 0.000 . 1 . . . . . 11 LEU CD2 . 52491 1 135 . 1 . 1 12 12 LEU N N 15 118.039 0.000 . 1 . . . . . 11 LEU N . 52491 1 136 . 1 . 1 13 13 ALA H H 1 8.000 0.005 . 1 . . . . . 12 ALA H . 52491 1 137 . 1 . 1 13 13 ALA HA H 1 4.129 0.001 . 1 . . . . . 12 ALA HA . 52491 1 138 . 1 . 1 13 13 ALA HB1 H 1 1.593 0.005 . 1 . . . . . 12 ALA HB# . 52491 1 139 . 1 . 1 13 13 ALA HB2 H 1 1.593 0.005 . 1 . . . . . 12 ALA HB# . 52491 1 140 . 1 . 1 13 13 ALA HB3 H 1 1.593 0.005 . 1 . . . . . 12 ALA HB# . 52491 1 141 . 1 . 1 13 13 ALA CA C 13 55.439 0.000 . 1 . . . . . 12 ALA CA . 52491 1 142 . 1 . 1 13 13 ALA CB C 13 17.894 0.000 . 1 . . . . . 12 ALA CB . 52491 1 143 . 1 . 1 13 13 ALA N N 15 120.921 0.000 . 1 . . . . . 12 ALA N . 52491 1 144 . 1 . 1 14 14 ASP H H 1 7.991 0.003 . 1 . . . . . 13 ASP H . 52491 1 145 . 1 . 1 14 14 ASP HA H 1 4.577 0.003 . 1 . . . . . 13 ASP HA . 52491 1 146 . 1 . 1 14 14 ASP HB2 H 1 2.974 0.005 . 2 . . . . . 13 ASP HB2 . 52491 1 147 . 1 . 1 14 14 ASP HB3 H 1 2.803 0.003 . 2 . . . . . 13 ASP HB3 . 52491 1 148 . 1 . 1 14 14 ASP CB C 13 40.391 0.003 . 1 . . . . . 13 ASP CB . 52491 1 149 . 1 . 1 14 14 ASP N N 15 119.638 0.000 . 1 . . . . . 13 ASP N . 52491 1 150 . 1 . 1 15 15 ILE H H 1 8.438 0.002 . 1 . . . . . 14 ILE H . 52491 1 151 . 1 . 1 15 15 ILE HA H 1 3.768 0.003 . 1 . . . . . 14 ILE HA . 52491 1 152 . 1 . 1 15 15 ILE HB H 1 2.046 0.004 . 1 . . . . . 14 ILE HB . 52491 1 153 . 1 . 1 15 15 ILE HG12 H 1 1.138 0.004 . 2 . . . . . 14 ILE HG12 . 52491 1 154 . 1 . 1 15 15 ILE HG13 H 1 1.872 0.003 . 2 . . . . . 14 ILE HG13 . 52491 1 155 . 1 . 1 15 15 ILE HG21 H 1 0.917 0.004 . 1 . . . . . 14 ILE QG2 . 52491 1 156 . 1 . 1 15 15 ILE HG22 H 1 0.917 0.004 . 1 . . . . . 14 ILE QG2 . 52491 1 157 . 1 . 1 15 15 ILE HG23 H 1 0.917 0.004 . 1 . . . . . 14 ILE QG2 . 52491 1 158 . 1 . 1 15 15 ILE HD11 H 1 0.882 0.004 . 1 . . . . . 14 ILE QD1 . 52491 1 159 . 1 . 1 15 15 ILE HD12 H 1 0.882 0.004 . 1 . . . . . 14 ILE QD1 . 52491 1 160 . 1 . 1 15 15 ILE HD13 H 1 0.882 0.004 . 1 . . . . . 14 ILE QD1 . 52491 1 161 . 1 . 1 15 15 ILE CA C 13 65.237 0.000 . 1 . . . . . 14 ILE CA . 52491 1 162 . 1 . 1 15 15 ILE CB C 13 38.160 0.000 . 1 . . . . . 14 ILE CB . 52491 1 163 . 1 . 1 15 15 ILE CG1 C 13 29.001 0.012 . 1 . . . . . 14 ILE CG1 . 52491 1 164 . 1 . 1 15 15 ILE CG2 C 13 16.730 0.000 . 1 . . . . . 14 ILE CG2 . 52491 1 165 . 1 . 1 15 15 ILE CD1 C 13 12.631 0.000 . 1 . . . . . 14 ILE CD1 . 52491 1 166 . 1 . 1 15 15 ILE N N 15 120.184 0.000 . 1 . . . . . 14 ILE N . 52491 1 167 . 1 . 1 16 16 ARG H H 1 8.411 0.004 . 1 . . . . . 15 ARG H . 52491 1 168 . 1 . 1 16 16 ARG HA H 1 4.071 0.002 . 1 . . . . . 15 ARG HA . 52491 1 169 . 1 . 1 16 16 ARG HB2 H 1 1.976 0.002 . 2 . . . . . 15 ARG HB2 . 52491 1 170 . 1 . 1 16 16 ARG HB3 H 1 2.024 0.004 . 2 . . . . . 15 ARG HB3 . 52491 1 171 . 1 . 1 16 16 ARG HG2 H 1 1.651 0.003 . 2 . . . . . 15 ARG HG2 . 52491 1 172 . 1 . 1 16 16 ARG HG3 H 1 1.955 0.005 . 2 . . . . . 15 ARG HG3 . 52491 1 173 . 1 . 1 16 16 ARG HD2 H 1 3.227 0.005 . 2 . . . . . 15 ARG HD2 . 52491 1 174 . 1 . 1 16 16 ARG HD3 H 1 3.227 0.005 . 2 . . . . . 15 ARG HD3 . 52491 1 175 . 1 . 1 16 16 ARG HE H 1 7.169 0.001 . 1 . . . . . 15 ARG HE . 52491 1 176 . 1 . 1 16 16 ARG CA C 13 60.109 0.000 . 1 . . . . . 15 ARG CA . 52491 1 177 . 1 . 1 16 16 ARG CB C 13 30.230 0.002 . 1 . . . . . 15 ARG CB . 52491 1 178 . 1 . 1 16 16 ARG CG C 13 28.000 0.009 . 1 . . . . . 15 ARG CG . 52491 1 179 . 1 . 1 16 16 ARG CD C 13 43.518 0.000 . 1 . . . . . 15 ARG CD . 52491 1 180 . 1 . 1 16 16 ARG N N 15 119.409 0.000 . 1 . . . . . 15 ARG N . 52491 1 181 . 1 . 1 16 16 ARG NE N 15 83.572 0.000 . 1 . . . . . 15 ARG NE . 52491 1 182 . 1 . 1 17 17 LYS H H 1 8.176 0.006 . 1 . . . . . 16 LYS H . 52491 1 183 . 1 . 1 17 17 LYS HA H 1 4.142 0.005 . 1 . . . . . 16 LYS HA . 52491 1 184 . 1 . 1 17 17 LYS HB2 H 1 2.037 0.003 . 2 . . . . . 16 LYS HB2 . 52491 1 185 . 1 . 1 17 17 LYS HB3 H 1 2.037 0.003 . 2 . . . . . 16 LYS HB3 . 52491 1 186 . 1 . 1 17 17 LYS HG2 H 1 1.484 0.004 . 2 . . . . . 16 LYS HG2 . 52491 1 187 . 1 . 1 17 17 LYS HG3 H 1 1.683 0.006 . 2 . . . . . 16 LYS HG3 . 52491 1 188 . 1 . 1 17 17 LYS HD2 H 1 1.791 0.006 . 2 . . . . . 16 LYS HD2 . 52491 1 189 . 1 . 1 17 17 LYS HD3 H 1 1.791 0.006 . 2 . . . . . 16 LYS HD3 . 52491 1 190 . 1 . 1 17 17 LYS HE2 H 1 2.994 0.005 . 2 . . . . . 16 LYS HE2 . 52491 1 191 . 1 . 1 17 17 LYS HE3 H 1 2.994 0.005 . 2 . . . . . 16 LYS HE3 . 52491 1 192 . 1 . 1 17 17 LYS CA C 13 59.612 0.000 . 1 . . . . . 16 LYS CA . 52491 1 193 . 1 . 1 17 17 LYS CB C 13 32.441 0.000 . 1 . . . . . 16 LYS CB . 52491 1 194 . 1 . 1 17 17 LYS CG C 13 25.029 0.015 . 1 . . . . . 16 LYS CG . 52491 1 195 . 1 . 1 17 17 LYS CD C 13 29.566 0.000 . 1 . . . . . 16 LYS CD . 52491 1 196 . 1 . 1 17 17 LYS CE C 13 42.148 0.000 . 1 . . . . . 16 LYS CE . 52491 1 197 . 1 . 1 17 17 LYS N N 15 119.600 0.000 . 1 . . . . . 16 LYS N . 52491 1 198 . 1 . 1 18 18 GLY H H 1 8.238 0.005 . 1 . . . . . 17 GLY H . 52491 1 199 . 1 . 1 18 18 GLY HA2 H 1 3.859 0.000 . 2 . . . . . 17 GLY HA2 . 52491 1 200 . 1 . 1 18 18 GLY HA3 H 1 3.963 0.001 . 2 . . . . . 17 GLY HA3 . 52491 1 201 . 1 . 1 18 18 GLY N N 15 106.659 0.000 . 1 . . . . . 17 GLY N . 52491 1 202 . 1 . 1 19 19 PHE H H 1 8.255 0.005 . 1 . . . . . 18 PHE H . 52491 1 203 . 1 . 1 19 19 PHE HA H 1 4.381 0.006 . 1 . . . . . 18 PHE HA . 52491 1 204 . 1 . 1 19 19 PHE HB2 H 1 3.264 0.004 . 2 . . . . . 18 PHE HB2 . 52491 1 205 . 1 . 1 19 19 PHE HB3 H 1 3.264 0.004 . 2 . . . . . 18 PHE HB3 . 52491 1 206 . 1 . 1 19 19 PHE HD1 H 1 7.312 0.004 . 1 . . . . . 18 PHE HD1 . 52491 1 207 . 1 . 1 19 19 PHE HD2 H 1 7.312 0.004 . 1 . . . . . 18 PHE HD2 . 52491 1 208 . 1 . 1 19 19 PHE HE1 H 1 7.312 0.003 . 1 . . . . . 18 PHE HE1 . 52491 1 209 . 1 . 1 19 19 PHE HE2 H 1 7.312 0.003 . 1 . . . . . 18 PHE HE2 . 52491 1 210 . 1 . 1 19 19 PHE HZ H 1 7.278 0.000 . 1 . . . . . 18 PHE HZ . 52491 1 211 . 1 . 1 19 19 PHE CB C 13 38.854 0.000 . 1 . . . . . 18 PHE CB . 52491 1 212 . 1 . 1 19 19 PHE CD1 C 13 131.379 0.000 . 1 . . . . . 18 PHE CD1 . 52491 1 213 . 1 . 1 19 19 PHE CE1 C 13 131.246 0.000 . 1 . . . . . 18 PHE CE1 . 52491 1 214 . 1 . 1 19 19 PHE CZ C 13 129.681 0.002 . 1 . . . . . 18 PHE CZ . 52491 1 215 . 1 . 1 19 19 PHE N N 15 120.955 0.000 . 1 . . . . . 18 PHE N . 52491 1 216 . 1 . 1 20 20 GLN H H 1 8.225 0.003 . 1 . . . . . 19 GLN H . 52491 1 217 . 1 . 1 20 20 GLN HA H 1 4.093 0.003 . 1 . . . . . 19 GLN HA . 52491 1 218 . 1 . 1 20 20 GLN HB2 H 1 2.255 0.005 . 2 . . . . . 19 GLN HB2 . 52491 1 219 . 1 . 1 20 20 GLN HB3 H 1 2.325 0.002 . 2 . . . . . 19 GLN HB3 . 52491 1 220 . 1 . 1 20 20 GLN HG2 H 1 2.550 0.002 . 2 . . . . . 19 GLN HG2 . 52491 1 221 . 1 . 1 20 20 GLN HG3 H 1 2.480 0.004 . 2 . . . . . 19 GLN HG3 . 52491 1 222 . 1 . 1 20 20 GLN HE21 H 1 6.779 0.001 . 2 . . . . . 19 GLN HE21 . 52491 1 223 . 1 . 1 20 20 GLN HE22 H 1 7.263 0.001 . 2 . . . . . 19 GLN HE22 . 52491 1 224 . 1 . 1 20 20 GLN CA C 13 58.641 0.000 . 1 . . . . . 19 GLN CA . 52491 1 225 . 1 . 1 20 20 GLN CB C 13 28.477 0.010 . 1 . . . . . 19 GLN CB . 52491 1 226 . 1 . 1 20 20 GLN CG C 13 33.755 0.005 . 1 . . . . . 19 GLN CG . 52491 1 227 . 1 . 1 20 20 GLN N N 15 118.911 0.000 . 1 . . . . . 19 GLN N . 52491 1 228 . 1 . 1 20 20 GLN NE2 N 15 109.819 0.020 . 1 . . . . . 19 GLN NE2 . 52491 1 229 . 1 . 1 21 21 LEU H H 1 8.385 0.007 . 1 . . . . . 20 LEU H . 52491 1 230 . 1 . 1 21 21 LEU HA H 1 4.182 0.003 . 1 . . . . . 20 LEU HA . 52491 1 231 . 1 . 1 21 21 LEU HB2 H 1 1.671 0.002 . 2 . . . . . 20 LEU HB2 . 52491 1 232 . 1 . 1 21 21 LEU HB3 H 1 1.906 0.003 . 2 . . . . . 20 LEU HB3 . 52491 1 233 . 1 . 1 21 21 LEU HG H 1 1.802 0.000 . 1 . . . . . 20 LEU HG . 52491 1 234 . 1 . 1 21 21 LEU HD11 H 1 0.917 0.005 . 2 . . . . . 20 LEU QD1 . 52491 1 235 . 1 . 1 21 21 LEU HD12 H 1 0.917 0.005 . 2 . . . . . 20 LEU QD1 . 52491 1 236 . 1 . 1 21 21 LEU HD13 H 1 0.917 0.005 . 2 . . . . . 20 LEU QD1 . 52491 1 237 . 1 . 1 21 21 LEU HD21 H 1 0.940 0.006 . 2 . . . . . 20 LEU QD2 . 52491 1 238 . 1 . 1 21 21 LEU HD22 H 1 0.940 0.006 . 2 . . . . . 20 LEU QD2 . 52491 1 239 . 1 . 1 21 21 LEU HD23 H 1 0.940 0.006 . 2 . . . . . 20 LEU QD2 . 52491 1 240 . 1 . 1 21 21 LEU CA C 13 58.093 0.000 . 1 . . . . . 20 LEU CA . 52491 1 241 . 1 . 1 21 21 LEU CB C 13 41.941 0.001 . 1 . . . . . 20 LEU CB . 52491 1 242 . 1 . 1 21 21 LEU CG C 13 26.943 0.000 . 1 . . . . . 20 LEU CG . 52491 1 243 . 1 . 1 21 21 LEU CD1 C 13 23.091 0.000 . 1 . . . . . 20 LEU CD1 . 52491 1 244 . 1 . 1 21 21 LEU CD2 C 13 24.037 0.000 . 1 . . . . . 20 LEU CD2 . 52491 1 245 . 1 . 1 21 21 LEU N N 15 120.882 0.000 . 1 . . . . . 20 LEU N . 52491 1 246 . 1 . 1 22 22 ARG H H 1 7.937 0.002 . 1 . . . . . 21 ARG H . 52491 1 247 . 1 . 1 22 22 ARG HA H 1 4.122 0.002 . 1 . . . . . 21 ARG HA . 52491 1 248 . 1 . 1 22 22 ARG HB2 H 1 1.916 0.004 . 2 . . . . . 21 ARG HB2 . 52491 1 249 . 1 . 1 22 22 ARG HB3 H 1 1.916 0.004 . 2 . . . . . 21 ARG HB3 . 52491 1 250 . 1 . 1 22 22 ARG HG2 H 1 1.663 0.004 . 2 . . . . . 21 ARG HG2 . 52491 1 251 . 1 . 1 22 22 ARG HG3 H 1 1.855 0.006 . 2 . . . . . 21 ARG HG3 . 52491 1 252 . 1 . 1 22 22 ARG HD2 H 1 3.163 0.003 . 2 . . . . . 21 ARG HD2 . 52491 1 253 . 1 . 1 22 22 ARG HD3 H 1 3.163 0.003 . 2 . . . . . 21 ARG HD3 . 52491 1 254 . 1 . 1 22 22 ARG HE H 1 7.207 0.002 . 1 . . . . . 21 ARG HE . 52491 1 255 . 1 . 1 22 22 ARG CA C 13 58.560 0.000 . 1 . . . . . 21 ARG CA . 52491 1 256 . 1 . 1 22 22 ARG CB C 13 30.133 0.000 . 1 . . . . . 21 ARG CB . 52491 1 257 . 1 . 1 22 22 ARG CG C 13 27.750 0.022 . 1 . . . . . 21 ARG CG . 52491 1 258 . 1 . 1 22 22 ARG CD C 13 43.339 0.000 . 1 . . . . . 21 ARG CD . 52491 1 259 . 1 . 1 22 22 ARG N N 15 118.246 0.000 . 1 . . . . . 21 ARG N . 52491 1 260 . 1 . 1 22 22 ARG NE N 15 83.871 0.000 . 1 . . . . . 21 ARG NE . 52491 1 261 . 1 . 1 23 23 LYS H H 1 8.042 0.001 . 1 . . . . . 22 LYS H . 52491 1 262 . 1 . 1 23 23 LYS HA H 1 4.177 0.004 . 1 . . . . . 22 LYS HA . 52491 1 263 . 1 . 1 23 23 LYS HB2 H 1 1.866 0.004 . 2 . . . . . 22 LYS HB2 . 52491 1 264 . 1 . 1 23 23 LYS HB3 H 1 1.904 0.004 . 2 . . . . . 22 LYS HB3 . 52491 1 265 . 1 . 1 23 23 LYS HG2 H 1 1.440 0.001 . 2 . . . . . 22 LYS HG2 . 52491 1 266 . 1 . 1 23 23 LYS HG3 H 1 1.492 0.003 . 2 . . . . . 22 LYS HG3 . 52491 1 267 . 1 . 1 23 23 LYS HD2 H 1 1.687 0.005 . 2 . . . . . 22 LYS HD2 . 52491 1 268 . 1 . 1 23 23 LYS HD3 H 1 1.687 0.005 . 2 . . . . . 22 LYS HD3 . 52491 1 269 . 1 . 1 23 23 LYS HE2 H 1 2.982 0.004 . 2 . . . . . 22 LYS HE2 . 52491 1 270 . 1 . 1 23 23 LYS HE3 H 1 2.982 0.004 . 2 . . . . . 22 LYS HE3 . 52491 1 271 . 1 . 1 23 23 LYS CA C 13 57.552 0.000 . 1 . . . . . 22 LYS CA . 52491 1 272 . 1 . 1 23 23 LYS CB C 13 32.552 0.009 . 1 . . . . . 22 LYS CB . 52491 1 273 . 1 . 1 23 23 LYS CG C 13 24.790 0.002 . 1 . . . . . 22 LYS CG . 52491 1 274 . 1 . 1 23 23 LYS CD C 13 29.175 0.000 . 1 . . . . . 22 LYS CD . 52491 1 275 . 1 . 1 23 23 LYS CE C 13 42.163 0.000 . 1 . . . . . 22 LYS CE . 52491 1 276 . 1 . 1 23 23 LYS N N 15 118.769 0.000 . 1 . . . . . 22 LYS N . 52491 1 277 . 1 . 1 24 24 THR H H 1 7.883 0.002 . 1 . . . . . 23 THR H . 52491 1 278 . 1 . 1 24 24 THR HA H 1 4.259 0.003 . 1 . . . . . 23 THR HA . 52491 1 279 . 1 . 1 24 24 THR HB H 1 4.356 0.004 . 1 . . . . . 23 THR HB . 52491 1 280 . 1 . 1 24 24 THR HG21 H 1 1.296 0.002 . 1 . . . . . 23 THR QG2 . 52491 1 281 . 1 . 1 24 24 THR HG22 H 1 1.296 0.002 . 1 . . . . . 23 THR QG2 . 52491 1 282 . 1 . 1 24 24 THR HG23 H 1 1.296 0.002 . 1 . . . . . 23 THR QG2 . 52491 1 283 . 1 . 1 24 24 THR CA C 13 63.434 0.000 . 1 . . . . . 23 THR CA . 52491 1 284 . 1 . 1 24 24 THR CB C 13 69.929 0.000 . 1 . . . . . 23 THR CB . 52491 1 285 . 1 . 1 24 24 THR CG2 C 13 21.192 0.000 . 1 . . . . . 23 THR CG2 . 52491 1 286 . 1 . 1 24 24 THR N N 15 112.667 0.000 . 1 . . . . . 23 THR N . 52491 1 287 . 1 . 1 25 25 ALA H H 1 8.067 0.004 . 1 . . . . . 24 ALA H . 52491 1 288 . 1 . 1 25 25 ALA HA H 1 4.301 0.003 . 1 . . . . . 24 ALA HA . 52491 1 289 . 1 . 1 25 25 ALA HB1 H 1 1.485 0.001 . 1 . . . . . 24 ALA HB# . 52491 1 290 . 1 . 1 25 25 ALA HB2 H 1 1.485 0.001 . 1 . . . . . 24 ALA HB# . 52491 1 291 . 1 . 1 25 25 ALA HB3 H 1 1.485 0.001 . 1 . . . . . 24 ALA HB# . 52491 1 292 . 1 . 1 25 25 ALA CA C 13 53.430 0.000 . 1 . . . . . 24 ALA CA . 52491 1 293 . 1 . 1 25 25 ALA CB C 13 18.653 0.000 . 1 . . . . . 24 ALA CB . 52491 1 294 . 1 . 1 25 25 ALA N N 15 124.854 0.000 . 1 . . . . . 24 ALA N . 52491 1 295 . 1 . 1 26 26 ARG H H 1 7.939 0.002 . 1 . . . . . 25 ARG H . 52491 1 296 . 1 . 1 26 26 ARG HA H 1 4.323 0.002 . 1 . . . . . 25 ARG HA . 52491 1 297 . 1 . 1 26 26 ARG HB2 H 1 1.841 0.004 . 2 . . . . . 25 ARG HB2 . 52491 1 298 . 1 . 1 26 26 ARG HB3 H 1 1.967 0.003 . 2 . . . . . 25 ARG HB3 . 52491 1 299 . 1 . 1 26 26 ARG HG2 H 1 1.711 0.004 . 2 . . . . . 25 ARG HG2 . 52491 1 300 . 1 . 1 26 26 ARG HG3 H 1 1.765 0.003 . 2 . . . . . 25 ARG HG3 . 52491 1 301 . 1 . 1 26 26 ARG HD2 H 1 3.239 0.004 . 2 . . . . . 25 ARG HD2 . 52491 1 302 . 1 . 1 26 26 ARG HD3 H 1 3.239 0.004 . 2 . . . . . 25 ARG HD3 . 52491 1 303 . 1 . 1 26 26 ARG HE H 1 7.238 0.002 . 1 . . . . . 25 ARG HE . 52491 1 304 . 1 . 1 26 26 ARG CA C 13 55.988 0.000 . 1 . . . . . 25 ARG CA . 52491 1 305 . 1 . 1 26 26 ARG CB C 13 30.831 0.002 . 1 . . . . . 25 ARG CB . 52491 1 306 . 1 . 1 26 26 ARG CG C 13 27.133 0.004 . 1 . . . . . 25 ARG CG . 52491 1 307 . 1 . 1 26 26 ARG CD C 13 43.338 0.000 . 1 . . . . . 25 ARG CD . 52491 1 308 . 1 . 1 26 26 ARG N N 15 118.544 0.000 . 1 . . . . . 25 ARG N . 52491 1 309 . 1 . 1 26 26 ARG NE N 15 84.224 0.000 . 1 . . . . . 25 ARG NE . 52491 1 310 . 1 . 1 27 27 NH2 HN1 H 1 7.026 0.001 . 2 . . . . . 26 NH2 HN1 . 52491 1 311 . 1 . 1 27 27 NH2 HN2 H 1 7.371 0.001 . 2 . . . . . 26 NH2 HN2 . 52491 1 312 . 1 . 1 27 27 NH2 N N 15 106.248 0.007 . 1 . . . . . 26 NH2 N . 52491 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_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 52491 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name chemicalshift_list_2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 9 '2D 1H-1H COSY' . . . 52491 2 10 '2D 1H-1H TOCSY' . . . 52491 2 11 '2D 1H-1H NOESY' . . . 52491 2 12 '2D 1H-13C HSQC aliphatic' . . . 52491 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 3 $software_3 . . 52491 2 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 ACE H1 H 1 2.096 0.000 . 1 . . . . . 0 ACE H1 . 52491 2 2 . 1 . 1 1 1 ACE H2 H 1 2.096 0.000 . 1 . . . . . 0 ACE H2 . 52491 2 3 . 1 . 1 1 1 ACE H3 H 1 2.096 0.000 . 1 . . . . . 0 ACE H3 . 52491 2 4 . 1 . 1 1 1 ACE C C 13 24.312 0.000 . 1 . . . . . 0 ACE C . 52491 2 5 . 1 . 1 2 2 GLN HA H 1 4.299 0.002 . 1 . . . . . 1 GLN HA . 52491 2 6 . 1 . 1 2 2 GLN HB2 H 1 2.043 0.000 . 2 . . . . . 1 GLN HB2 . 52491 2 7 . 1 . 1 2 2 GLN HB3 H 1 2.121 0.000 . 2 . . . . . 1 GLN HB3 . 52491 2 8 . 1 . 1 2 2 GLN HG2 H 1 2.393 0.003 . 2 . . . . . 1 GLN HG2 . 52491 2 9 . 1 . 1 2 2 GLN HG3 H 1 2.393 0.003 . 2 . . . . . 1 GLN HG3 . 52491 2 10 . 1 . 1 2 2 GLN CA C 13 56.547 0.000 . 1 . . . . . 1 GLN CA . 52491 2 11 . 1 . 1 2 2 GLN CB C 13 29.520 0.007 . 1 . . . . . 1 GLN CB . 52491 2 12 . 1 . 1 2 2 GLN CG C 13 33.777 0.000 . 1 . . . . . 1 GLN CG . 52491 2 13 . 1 . 1 3 3 GLU HA H 1 4.254 0.001 . 1 . . . . . 2 GLU HA . 52491 2 14 . 1 . 1 3 3 GLU HB2 H 1 2.035 0.000 . 2 . . . . . 2 GLU HB2 . 52491 2 15 . 1 . 1 3 3 GLU HB3 H 1 2.095 0.000 . 2 . . . . . 2 GLU HB3 . 52491 2 16 . 1 . 1 3 3 GLU HG2 H 1 2.361 0.004 . 2 . . . . . 2 GLU HG2 . 52491 2 17 . 1 . 1 3 3 GLU HG3 H 1 2.361 0.004 . 2 . . . . . 2 GLU HG3 . 52491 2 18 . 1 . 1 3 3 GLU CA C 13 57.773 0.000 . 1 . . . . . 2 GLU CA . 52491 2 19 . 1 . 1 3 3 GLU CB C 13 29.608 0.005 . 1 . . . . . 2 GLU CB . 52491 2 20 . 1 . 1 3 3 GLU CG C 13 35.907 0.000 . 1 . . . . . 2 GLU CG . 52491 2 21 . 1 . 1 4 4 GLU HA H 1 4.232 0.003 . 1 . . . . . 3 GLU HA . 52491 2 22 . 1 . 1 4 4 GLU HB2 H 1 2.088 0.004 . 2 . . . . . 3 GLU HB2 . 52491 2 23 . 1 . 1 4 4 GLU HB3 H 1 2.088 0.004 . 2 . . . . . 3 GLU HB3 . 52491 2 24 . 1 . 1 4 4 GLU HG2 H 1 2.355 0.003 . 2 . . . . . 3 GLU HG2 . 52491 2 25 . 1 . 1 4 4 GLU HG3 H 1 2.355 0.003 . 2 . . . . . 3 GLU HG3 . 52491 2 26 . 1 . 1 4 4 GLU CA C 13 57.920 0.000 . 1 . . . . . 3 GLU CA . 52491 2 27 . 1 . 1 4 4 GLU CB C 13 29.622 0.000 . 1 . . . . . 3 GLU CB . 52491 2 28 . 1 . 1 4 4 GLU CG C 13 35.885 0.000 . 1 . . . . . 3 GLU CG . 52491 2 29 . 1 . 1 5 5 VAL HA H 1 3.970 0.004 . 1 . . . . . 4 VAL HA . 52491 2 30 . 1 . 1 5 5 VAL HB H 1 2.155 0.002 . 1 . . . . . 4 VAL HB . 52491 2 31 . 1 . 1 5 5 VAL HG11 H 1 0.999 0.004 . 2 . . . . . 4 VAL QG1 . 52491 2 32 . 1 . 1 5 5 VAL HG12 H 1 0.999 0.004 . 2 . . . . . 4 VAL QG1 . 52491 2 33 . 1 . 1 5 5 VAL HG13 H 1 0.999 0.004 . 2 . . . . . 4 VAL QG1 . 52491 2 34 . 1 . 1 5 5 VAL HG21 H 1 1.033 0.002 . 2 . . . . . 4 VAL QG2 . 52491 2 35 . 1 . 1 5 5 VAL HG22 H 1 1.033 0.002 . 2 . . . . . 4 VAL QG2 . 52491 2 36 . 1 . 1 5 5 VAL HG23 H 1 1.033 0.002 . 2 . . . . . 4 VAL QG2 . 52491 2 37 . 1 . 1 5 5 VAL CA C 13 64.156 0.000 . 1 . . . . . 4 VAL CA . 52491 2 38 . 1 . 1 5 5 VAL CB C 13 32.349 0.000 . 1 . . . . . 4 VAL CB . 52491 2 39 . 1 . 1 5 5 VAL CG1 C 13 20.811 0.000 . 1 . . . . . 4 VAL CG1 . 52491 2 40 . 1 . 1 5 5 VAL CG2 C 13 20.997 0.000 . 1 . . . . . 4 VAL CG2 . 52491 2 41 . 1 . 1 6 6 SER HA H 1 4.487 0.001 . 1 . . . . . 5 SER HA . 52491 2 42 . 1 . 1 6 6 SER HB2 H 1 4.006 0.004 . 2 . . . . . 5 SER HB2 . 52491 2 43 . 1 . 1 6 6 SER HB3 H 1 4.075 0.005 . 2 . . . . . 5 SER HB3 . 52491 2 44 . 1 . 1 6 6 SER CA C 13 59.700 0.000 . 1 . . . . . 5 SER CA . 52491 2 45 . 1 . 1 6 6 SER CB C 13 63.578 0.016 . 1 . . . . . 5 SER CB . 52491 2 46 . 1 . 1 7 7 VAL HA H 1 3.843 0.004 . 1 . . . . . 6 VAL HA . 52491 2 47 . 1 . 1 7 7 VAL HB H 1 2.213 0.003 . 1 . . . . . 6 VAL HB . 52491 2 48 . 1 . 1 7 7 VAL HG11 H 1 1.000 0.003 . 2 . . . . . 6 VAL QG1 . 52491 2 49 . 1 . 1 7 7 VAL HG12 H 1 1.000 0.003 . 2 . . . . . 6 VAL QG1 . 52491 2 50 . 1 . 1 7 7 VAL HG13 H 1 1.000 0.003 . 2 . . . . . 6 VAL QG1 . 52491 2 51 . 1 . 1 7 7 VAL HG21 H 1 1.076 0.001 . 2 . . . . . 6 VAL QG2 . 52491 2 52 . 1 . 1 7 7 VAL HG22 H 1 1.076 0.001 . 2 . . . . . 6 VAL QG2 . 52491 2 53 . 1 . 1 7 7 VAL HG23 H 1 1.076 0.001 . 2 . . . . . 6 VAL QG2 . 52491 2 54 . 1 . 1 7 7 VAL CA C 13 64.127 0.000 . 1 . . . . . 6 VAL CA . 52491 2 55 . 1 . 1 7 7 VAL CB C 13 31.832 0.000 . 1 . . . . . 6 VAL CB . 52491 2 56 . 1 . 1 7 7 VAL CG1 C 13 20.325 0.000 . 1 . . . . . 6 VAL CG1 . 52491 2 57 . 1 . 1 7 7 VAL CG2 C 13 21.454 0.000 . 1 . . . . . 6 VAL CG2 . 52491 2 58 . 1 . 1 8 8 ILE HA H 1 3.838 0.003 . 1 . . . . . 7 ILE HA . 52491 2 59 . 1 . 1 8 8 ILE HB H 1 1.932 0.004 . 1 . . . . . 7 ILE HB . 52491 2 60 . 1 . 1 8 8 ILE HG12 H 1 1.286 0.002 . 2 . . . . . 7 ILE HG12 . 52491 2 61 . 1 . 1 8 8 ILE HG13 H 1 1.636 0.004 . 2 . . . . . 7 ILE HG13 . 52491 2 62 . 1 . 1 8 8 ILE HG21 H 1 0.962 0.003 . 1 . . . . . 7 ILE QG2 . 52491 2 63 . 1 . 1 8 8 ILE HG22 H 1 0.962 0.003 . 1 . . . . . 7 ILE QG2 . 52491 2 64 . 1 . 1 8 8 ILE HG23 H 1 0.962 0.003 . 1 . . . . . 7 ILE QG2 . 52491 2 65 . 1 . 1 8 8 ILE HD11 H 1 0.877 0.003 . 1 . . . . . 7 ILE QD1 . 52491 2 66 . 1 . 1 8 8 ILE HD12 H 1 0.877 0.003 . 1 . . . . . 7 ILE QD1 . 52491 2 67 . 1 . 1 8 8 ILE HD13 H 1 0.877 0.003 . 1 . . . . . 7 ILE QD1 . 52491 2 68 . 1 . 1 8 8 ILE CA C 13 65.772 0.000 . 1 . . . . . 7 ILE CA . 52491 2 69 . 1 . 1 8 8 ILE CB C 13 37.446 0.000 . 1 . . . . . 7 ILE CB . 52491 2 70 . 1 . 1 8 8 ILE CG1 C 13 28.599 0.011 . 1 . . . . . 7 ILE CG1 . 52491 2 71 . 1 . 1 8 8 ILE CG2 C 13 17.015 0.000 . 1 . . . . . 7 ILE CG2 . 52491 2 72 . 1 . 1 8 8 ILE CD1 C 13 11.614 0.000 . 1 . . . . . 7 ILE CD1 . 52491 2 73 . 1 . 1 9 9 ASP HA H 1 4.395 0.004 . 1 . . . . . 8 ASP HA . 52491 2 74 . 1 . 1 9 9 ASP HB2 H 1 2.838 0.002 . 2 . . . . . 8 ASP HB2 . 52491 2 75 . 1 . 1 9 9 ASP HB3 H 1 2.673 0.003 . 2 . . . . . 8 ASP HB3 . 52491 2 76 . 1 . 1 9 9 ASP CA C 13 57.703 0.000 . 1 . . . . . 8 ASP CA . 52491 2 77 . 1 . 1 9 9 ASP CB C 13 40.942 0.026 . 1 . . . . . 8 ASP CB . 52491 2 78 . 1 . 1 10 10 ALA HA H 1 4.163 0.003 . 1 . . . . . 9 ALA HA . 52491 2 79 . 1 . 1 10 10 ALA HB1 H 1 1.573 0.002 . 1 . . . . . 9 ALA HB# . 52491 2 80 . 1 . 1 10 10 ALA HB2 H 1 1.573 0.002 . 1 . . . . . 9 ALA HB# . 52491 2 81 . 1 . 1 10 10 ALA HB3 H 1 1.573 0.002 . 1 . . . . . 9 ALA HB# . 52491 2 82 . 1 . 1 10 10 ALA CA C 13 55.037 0.000 . 1 . . . . . 9 ALA CA . 52491 2 83 . 1 . 1 10 10 ALA CB C 13 17.700 0.000 . 1 . . . . . 9 ALA CB . 52491 2 84 . 1 . 1 11 11 LEU HA H 1 4.211 0.004 . 1 . . . . . 10 LEU HA . 52491 2 85 . 1 . 1 11 11 LEU HB2 H 1 1.780 0.005 . 2 . . . . . 10 LEU HB2 . 52491 2 86 . 1 . 1 11 11 LEU HB3 H 1 1.891 0.006 . 2 . . . . . 10 LEU HB3 . 52491 2 87 . 1 . 1 11 11 LEU HG H 1 1.824 0.006 . 1 . . . . . 10 LEU HG . 52491 2 88 . 1 . 1 11 11 LEU HD11 H 1 0.914 0.005 . 2 . . . . . 10 LEU QD1 . 52491 2 89 . 1 . 1 11 11 LEU HD12 H 1 0.914 0.005 . 2 . . . . . 10 LEU QD1 . 52491 2 90 . 1 . 1 11 11 LEU HD13 H 1 0.914 0.005 . 2 . . . . . 10 LEU QD1 . 52491 2 91 . 1 . 1 11 11 LEU HD21 H 1 0.942 0.002 . 2 . . . . . 10 LEU QD2 . 52491 2 92 . 1 . 1 11 11 LEU HD22 H 1 0.942 0.002 . 2 . . . . . 10 LEU QD2 . 52491 2 93 . 1 . 1 11 11 LEU HD23 H 1 0.942 0.002 . 2 . . . . . 10 LEU QD2 . 52491 2 94 . 1 . 1 11 11 LEU CA C 13 58.099 0.000 . 1 . . . . . 10 LEU CA . 52491 2 95 . 1 . 1 11 11 LEU CB C 13 41.877 0.014 . 1 . . . . . 10 LEU CB . 52491 2 96 . 1 . 1 11 11 LEU CG C 13 26.858 0.000 . 1 . . . . . 10 LEU CG . 52491 2 97 . 1 . 1 11 11 LEU CD1 C 13 23.383 0.000 . 1 . . . . . 10 LEU CD1 . 52491 2 98 . 1 . 1 11 11 LEU CD2 C 13 24.460 0.000 . 1 . . . . . 10 LEU CD2 . 52491 2 99 . 1 . 1 12 12 LEU HA H 1 4.138 0.004 . 1 . . . . . 11 LEU HA . 52491 2 100 . 1 . 1 12 12 LEU HB2 H 1 1.489 0.002 . 2 . . . . . 11 LEU HB2 . 52491 2 101 . 1 . 1 12 12 LEU HB3 H 1 1.973 0.002 . 2 . . . . . 11 LEU HB3 . 52491 2 102 . 1 . 1 12 12 LEU HG H 1 1.951 0.000 . 1 . . . . . 11 LEU HG . 52491 2 103 . 1 . 1 12 12 LEU HD11 H 1 0.877 0.003 . 2 . . . . . 11 LEU QD1 . 52491 2 104 . 1 . 1 12 12 LEU HD12 H 1 0.877 0.003 . 2 . . . . . 11 LEU QD1 . 52491 2 105 . 1 . 1 12 12 LEU HD13 H 1 0.877 0.003 . 2 . . . . . 11 LEU QD1 . 52491 2 106 . 1 . 1 12 12 LEU HD21 H 1 0.921 0.005 . 2 . . . . . 11 LEU QD2 . 52491 2 107 . 1 . 1 12 12 LEU HD22 H 1 0.921 0.005 . 2 . . . . . 11 LEU QD2 . 52491 2 108 . 1 . 1 12 12 LEU HD23 H 1 0.921 0.005 . 2 . . . . . 11 LEU QD2 . 52491 2 109 . 1 . 1 12 12 LEU CA C 13 57.556 0.000 . 1 . . . . . 11 LEU CA . 52491 2 110 . 1 . 1 12 12 LEU CB C 13 41.455 0.014 . 1 . . . . . 11 LEU CB . 52491 2 111 . 1 . 1 12 12 LEU CG C 13 26.854 0.000 . 1 . . . . . 11 LEU CG . 52491 2 112 . 1 . 1 12 12 LEU CD1 C 13 21.997 0.000 . 1 . . . . . 11 LEU CD1 . 52491 2 113 . 1 . 1 12 12 LEU CD2 C 13 24.990 0.000 . 1 . . . . . 11 LEU CD2 . 52491 2 114 . 1 . 1 13 13 ALA HA H 1 4.125 0.002 . 1 . . . . . 12 ALA HA . 52491 2 115 . 1 . 1 13 13 ALA HB1 H 1 1.590 0.007 . 1 . . . . . 12 ALA HB# . 52491 2 116 . 1 . 1 13 13 ALA HB2 H 1 1.590 0.007 . 1 . . . . . 12 ALA HB# . 52491 2 117 . 1 . 1 13 13 ALA HB3 H 1 1.590 0.007 . 1 . . . . . 12 ALA HB# . 52491 2 118 . 1 . 1 13 13 ALA CA C 13 55.337 0.000 . 1 . . . . . 12 ALA CA . 52491 2 119 . 1 . 1 13 13 ALA CB C 13 17.815 0.000 . 1 . . . . . 12 ALA CB . 52491 2 120 . 1 . 1 14 14 ASP HA H 1 4.584 0.002 . 1 . . . . . 13 ASP HA . 52491 2 121 . 1 . 1 14 14 ASP HB2 H 1 2.922 0.004 . 2 . . . . . 13 ASP HB2 . 52491 2 122 . 1 . 1 14 14 ASP HB3 H 1 2.780 0.004 . 2 . . . . . 13 ASP HB3 . 52491 2 123 . 1 . 1 14 14 ASP CA C 13 57.473 0.000 . 1 . . . . . 13 ASP CA . 52491 2 124 . 1 . 1 14 14 ASP CB C 13 40.762 0.003 . 1 . . . . . 13 ASP CB . 52491 2 125 . 1 . 1 15 15 ILE HA H 1 3.765 0.005 . 1 . . . . . 14 ILE HA . 52491 2 126 . 1 . 1 15 15 ILE HB H 1 2.042 0.002 . 1 . . . . . 14 ILE HB . 52491 2 127 . 1 . 1 15 15 ILE HG12 H 1 1.137 0.004 . 2 . . . . . 14 ILE HG12 . 52491 2 128 . 1 . 1 15 15 ILE HG13 H 1 1.865 0.003 . 2 . . . . . 14 ILE HG13 . 52491 2 129 . 1 . 1 15 15 ILE HG21 H 1 0.913 0.001 . 1 . . . . . 14 ILE QG2 . 52491 2 130 . 1 . 1 15 15 ILE HG22 H 1 0.913 0.001 . 1 . . . . . 14 ILE QG2 . 52491 2 131 . 1 . 1 15 15 ILE HG23 H 1 0.913 0.001 . 1 . . . . . 14 ILE QG2 . 52491 2 132 . 1 . 1 15 15 ILE HD11 H 1 0.885 0.006 . 1 . . . . . 14 ILE QD1 . 52491 2 133 . 1 . 1 15 15 ILE HD12 H 1 0.885 0.006 . 1 . . . . . 14 ILE QD1 . 52491 2 134 . 1 . 1 15 15 ILE HD13 H 1 0.885 0.006 . 1 . . . . . 14 ILE QD1 . 52491 2 135 . 1 . 1 15 15 ILE CA C 13 65.119 0.000 . 1 . . . . . 14 ILE CA . 52491 2 136 . 1 . 1 15 15 ILE CB C 13 38.061 0.000 . 1 . . . . . 14 ILE CB . 52491 2 137 . 1 . 1 15 15 ILE CG1 C 13 28.971 0.008 . 1 . . . . . 14 ILE CG1 . 52491 2 138 . 1 . 1 15 15 ILE CG2 C 13 16.705 0.000 . 1 . . . . . 14 ILE CG2 . 52491 2 139 . 1 . 1 15 15 ILE CD1 C 13 12.596 0.000 . 1 . . . . . 14 ILE CD1 . 52491 2 140 . 1 . 1 16 16 ARG HA H 1 4.060 0.003 . 1 . . . . . 15 ARG HA . 52491 2 141 . 1 . 1 16 16 ARG HB2 H 1 1.966 0.002 . 2 . . . . . 15 ARG HB2 . 52491 2 142 . 1 . 1 16 16 ARG HB3 H 1 2.018 0.009 . 2 . . . . . 15 ARG HB3 . 52491 2 143 . 1 . 1 16 16 ARG HG2 H 1 1.649 0.002 . 2 . . . . . 15 ARG HG2 . 52491 2 144 . 1 . 1 16 16 ARG HG3 H 1 1.962 0.000 . 2 . . . . . 15 ARG HG3 . 52491 2 145 . 1 . 1 16 16 ARG HD2 H 1 3.225 0.001 . 2 . . . . . 15 ARG HD2 . 52491 2 146 . 1 . 1 16 16 ARG HD3 H 1 3.225 0.001 . 2 . . . . . 15 ARG HD3 . 52491 2 147 . 1 . 1 16 16 ARG CA C 13 59.975 0.000 . 1 . . . . . 15 ARG CA . 52491 2 148 . 1 . 1 16 16 ARG CB C 13 30.151 0.021 . 1 . . . . . 15 ARG CB . 52491 2 149 . 1 . 1 16 16 ARG CG C 13 27.959 0.032 . 1 . . . . . 15 ARG CG . 52491 2 150 . 1 . 1 16 16 ARG CD C 13 43.334 0.000 . 1 . . . . . 15 ARG CD . 52491 2 151 . 1 . 1 17 17 LYS HA H 1 4.140 0.006 . 1 . . . . . 16 LYS HA . 52491 2 152 . 1 . 1 17 17 LYS HB2 H 1 2.036 0.004 . 2 . . . . . 16 LYS HB2 . 52491 2 153 . 1 . 1 17 17 LYS HB3 H 1 2.036 0.004 . 2 . . . . . 16 LYS HB3 . 52491 2 154 . 1 . 1 17 17 LYS HG2 H 1 1.488 0.003 . 2 . . . . . 16 LYS HG2 . 52491 2 155 . 1 . 1 17 17 LYS HG3 H 1 1.676 0.000 . 2 . . . . . 16 LYS HG3 . 52491 2 156 . 1 . 1 17 17 LYS HD2 H 1 1.784 0.001 . 2 . . . . . 16 LYS HD2 . 52491 2 157 . 1 . 1 17 17 LYS HD3 H 1 1.784 0.001 . 2 . . . . . 16 LYS HD3 . 52491 2 158 . 1 . 1 17 17 LYS HE2 H 1 2.987 0.003 . 2 . . . . . 16 LYS HE2 . 52491 2 159 . 1 . 1 17 17 LYS HE3 H 1 2.987 0.003 . 2 . . . . . 16 LYS HE3 . 52491 2 160 . 1 . 1 17 17 LYS CA C 13 59.492 0.000 . 1 . . . . . 16 LYS CA . 52491 2 161 . 1 . 1 17 17 LYS CB C 13 32.375 0.000 . 1 . . . . . 16 LYS CB . 52491 2 162 . 1 . 1 17 17 LYS CG C 13 24.993 0.021 . 1 . . . . . 16 LYS CG . 52491 2 163 . 1 . 1 17 17 LYS CD C 13 29.414 0.000 . 1 . . . . . 16 LYS CD . 52491 2 164 . 1 . 1 17 17 LYS CE C 13 41.876 0.000 . 1 . . . . . 16 LYS CE . 52491 2 165 . 1 . 1 18 18 GLY HA2 H 1 3.853 0.000 . 2 . . . . . 17 GLY HA2 . 52491 2 166 . 1 . 1 18 18 GLY HA3 H 1 3.964 0.000 . 2 . . . . . 17 GLY HA3 . 52491 2 167 . 1 . 1 18 18 GLY CA C 13 46.958 0.011 . 1 . . . . . 17 GLY CA . 52491 2 168 . 1 . 1 19 19 PHE HA H 1 4.378 0.004 . 1 . . . . . 18 PHE HA . 52491 2 169 . 1 . 1 19 19 PHE HB2 H 1 3.264 0.003 . 2 . . . . . 18 PHE HB2 . 52491 2 170 . 1 . 1 19 19 PHE HB3 H 1 3.264 0.003 . 2 . . . . . 18 PHE HB3 . 52491 2 171 . 1 . 1 19 19 PHE HD1 H 1 7.308 0.001 . 1 . . . . . 18 PHE HD1 . 52491 2 172 . 1 . 1 19 19 PHE HD2 H 1 7.308 0.001 . 1 . . . . . 18 PHE HD2 . 52491 2 173 . 1 . 1 19 19 PHE HZ H 1 7.283 0.000 . 1 . . . . . 18 PHE HZ . 52491 2 174 . 1 . 1 19 19 PHE CA C 13 60.802 0.000 . 1 . . . . . 18 PHE CA . 52491 2 175 . 1 . 1 19 19 PHE CB C 13 38.781 0.000 . 1 . . . . . 18 PHE CB . 52491 2 176 . 1 . 1 20 20 GLN HA H 1 4.089 0.003 . 1 . . . . . 19 GLN HA . 52491 2 177 . 1 . 1 20 20 GLN HB2 H 1 2.249 0.003 . 2 . . . . . 19 GLN HB2 . 52491 2 178 . 1 . 1 20 20 GLN HB3 H 1 2.318 0.004 . 2 . . . . . 19 GLN HB3 . 52491 2 179 . 1 . 1 20 20 GLN HG2 H 1 2.544 0.003 . 2 . . . . . 19 GLN HG2 . 52491 2 180 . 1 . 1 20 20 GLN HG3 H 1 2.474 0.003 . 2 . . . . . 19 GLN HG3 . 52491 2 181 . 1 . 1 20 20 GLN CA C 13 58.527 0.000 . 1 . . . . . 19 GLN CA . 52491 2 182 . 1 . 1 20 20 GLN CB C 13 28.395 0.001 . 1 . . . . . 19 GLN CB . 52491 2 183 . 1 . 1 20 20 GLN CG C 13 33.677 0.009 . 1 . . . . . 19 GLN CG . 52491 2 184 . 1 . 1 21 21 LEU HA H 1 4.177 0.005 . 1 . . . . . 20 LEU HA . 52491 2 185 . 1 . 1 21 21 LEU HB2 H 1 1.668 0.000 . 2 . . . . . 20 LEU HB2 . 52491 2 186 . 1 . 1 21 21 LEU HB3 H 1 1.901 0.000 . 2 . . . . . 20 LEU HB3 . 52491 2 187 . 1 . 1 21 21 LEU HG H 1 1.791 0.000 . 1 . . . . . 20 LEU HG . 52491 2 188 . 1 . 1 21 21 LEU HD11 H 1 0.913 0.002 . 2 . . . . . 20 LEU QD1 . 52491 2 189 . 1 . 1 21 21 LEU HD12 H 1 0.913 0.002 . 2 . . . . . 20 LEU QD1 . 52491 2 190 . 1 . 1 21 21 LEU HD13 H 1 0.913 0.002 . 2 . . . . . 20 LEU QD1 . 52491 2 191 . 1 . 1 21 21 LEU HD21 H 1 0.937 0.005 . 2 . . . . . 20 LEU QD2 . 52491 2 192 . 1 . 1 21 21 LEU HD22 H 1 0.937 0.005 . 2 . . . . . 20 LEU QD2 . 52491 2 193 . 1 . 1 21 21 LEU HD23 H 1 0.937 0.005 . 2 . . . . . 20 LEU QD2 . 52491 2 194 . 1 . 1 21 21 LEU CA C 13 57.956 0.000 . 1 . . . . . 20 LEU CA . 52491 2 195 . 1 . 1 21 21 LEU CB C 13 41.872 0.017 . 1 . . . . . 20 LEU CB . 52491 2 196 . 1 . 1 21 21 LEU CG C 13 26.908 0.000 . 1 . . . . . 20 LEU CG . 52491 2 197 . 1 . 1 21 21 LEU CD1 C 13 23.044 0.000 . 1 . . . . . 20 LEU CD1 . 52491 2 198 . 1 . 1 21 21 LEU CD2 C 13 24.010 0.000 . 1 . . . . . 20 LEU CD2 . 52491 2 199 . 1 . 1 22 22 ARG HA H 1 4.119 0.002 . 1 . . . . . 21 ARG HA . 52491 2 200 . 1 . 1 22 22 ARG HB2 H 1 1.917 0.003 . 2 . . . . . 21 ARG HB2 . 52491 2 201 . 1 . 1 22 22 ARG HB3 H 1 1.917 0.003 . 2 . . . . . 21 ARG HB3 . 52491 2 202 . 1 . 1 22 22 ARG HG2 H 1 1.656 0.001 . 2 . . . . . 21 ARG HG2 . 52491 2 203 . 1 . 1 22 22 ARG HG3 H 1 1.847 0.003 . 2 . . . . . 21 ARG HG3 . 52491 2 204 . 1 . 1 22 22 ARG HD2 H 1 3.161 0.003 . 2 . . . . . 21 ARG HD2 . 52491 2 205 . 1 . 1 22 22 ARG HD3 H 1 3.161 0.003 . 2 . . . . . 21 ARG HD3 . 52491 2 206 . 1 . 1 22 22 ARG CA C 13 58.411 0.000 . 1 . . . . . 21 ARG CA . 52491 2 207 . 1 . 1 22 22 ARG CB C 13 30.036 0.000 . 1 . . . . . 21 ARG CB . 52491 2 208 . 1 . 1 22 22 ARG CG C 13 27.681 0.002 . 1 . . . . . 21 ARG CG . 52491 2 209 . 1 . 1 22 22 ARG CD C 13 43.172 0.000 . 1 . . . . . 21 ARG CD . 52491 2 210 . 1 . 1 23 23 LYS HA H 1 4.169 0.010 . 1 . . . . . 22 LYS HA . 52491 2 211 . 1 . 1 23 23 LYS HB2 H 1 1.851 0.000 . 2 . . . . . 22 LYS HB2 . 52491 2 212 . 1 . 1 23 23 LYS HB3 H 1 1.895 0.008 . 2 . . . . . 22 LYS HB3 . 52491 2 213 . 1 . 1 23 23 LYS HG2 H 1 1.436 0.003 . 2 . . . . . 22 LYS HG2 . 52491 2 214 . 1 . 1 23 23 LYS HG3 H 1 1.493 0.004 . 2 . . . . . 22 LYS HG3 . 52491 2 215 . 1 . 1 23 23 LYS HD2 H 1 1.680 0.006 . 2 . . . . . 22 LYS HD2 . 52491 2 216 . 1 . 1 23 23 LYS HD3 H 1 1.680 0.006 . 2 . . . . . 22 LYS HD3 . 52491 2 217 . 1 . 1 23 23 LYS HE2 H 1 2.972 0.000 . 2 . . . . . 22 LYS HE2 . 52491 2 218 . 1 . 1 23 23 LYS HE3 H 1 2.972 0.000 . 2 . . . . . 22 LYS HE3 . 52491 2 219 . 1 . 1 23 23 LYS CA C 13 57.450 0.000 . 1 . . . . . 22 LYS CA . 52491 2 220 . 1 . 1 23 23 LYS CB C 13 32.454 0.002 . 1 . . . . . 22 LYS CB . 52491 2 221 . 1 . 1 23 23 LYS CG C 13 24.790 0.002 . 1 . . . . . 22 LYS CG . 52491 2 222 . 1 . 1 23 23 LYS CD C 13 29.030 0.000 . 1 . . . . . 22 LYS CD . 52491 2 223 . 1 . 1 23 23 LYS CE C 13 41.891 0.000 . 1 . . . . . 22 LYS CE . 52491 2 224 . 1 . 1 24 24 THR HA H 1 4.246 0.002 . 1 . . . . . 23 THR HA . 52491 2 225 . 1 . 1 24 24 THR HB H 1 4.347 0.003 . 1 . . . . . 23 THR HB . 52491 2 226 . 1 . 1 24 24 THR HG21 H 1 1.292 0.003 . 1 . . . . . 23 THR QG2 . 52491 2 227 . 1 . 1 24 24 THR HG22 H 1 1.292 0.003 . 1 . . . . . 23 THR QG2 . 52491 2 228 . 1 . 1 24 24 THR HG23 H 1 1.292 0.003 . 1 . . . . . 23 THR QG2 . 52491 2 229 . 1 . 1 24 24 THR CA C 13 63.373 0.000 . 1 . . . . . 23 THR CA . 52491 2 230 . 1 . 1 24 24 THR CB C 13 69.736 0.000 . 1 . . . . . 23 THR CB . 52491 2 231 . 1 . 1 24 24 THR CG2 C 13 21.096 0.000 . 1 . . . . . 23 THR CG2 . 52491 2 232 . 1 . 1 25 25 ALA HA H 1 4.297 0.004 . 1 . . . . . 24 ALA HA . 52491 2 233 . 1 . 1 25 25 ALA HB1 H 1 1.484 0.002 . 1 . . . . . 24 ALA HB# . 52491 2 234 . 1 . 1 25 25 ALA HB2 H 1 1.484 0.002 . 1 . . . . . 24 ALA HB# . 52491 2 235 . 1 . 1 25 25 ALA HB3 H 1 1.484 0.002 . 1 . . . . . 24 ALA HB# . 52491 2 236 . 1 . 1 25 25 ALA CA C 13 53.307 0.000 . 1 . . . . . 24 ALA CA . 52491 2 237 . 1 . 1 25 25 ALA CB C 13 18.553 0.000 . 1 . . . . . 24 ALA CB . 52491 2 238 . 1 . 1 26 26 ARG HA H 1 4.310 0.002 . 1 . . . . . 25 ARG HA . 52491 2 239 . 1 . 1 26 26 ARG HB2 H 1 1.841 0.004 . 2 . . . . . 25 ARG HB2 . 52491 2 240 . 1 . 1 26 26 ARG HB3 H 1 1.960 0.007 . 2 . . . . . 25 ARG HB3 . 52491 2 241 . 1 . 1 26 26 ARG HG2 H 1 1.707 0.004 . 2 . . . . . 25 ARG HG2 . 52491 2 242 . 1 . 1 26 26 ARG HG3 H 1 1.763 0.004 . 2 . . . . . 25 ARG HG3 . 52491 2 243 . 1 . 1 26 26 ARG HD2 H 1 3.236 0.004 . 2 . . . . . 25 ARG HD2 . 52491 2 244 . 1 . 1 26 26 ARG HD3 H 1 3.236 0.004 . 2 . . . . . 25 ARG HD3 . 52491 2 245 . 1 . 1 26 26 ARG CA C 13 55.858 0.000 . 1 . . . . . 25 ARG CA . 52491 2 246 . 1 . 1 26 26 ARG CB C 13 30.727 0.003 . 1 . . . . . 25 ARG CB . 52491 2 247 . 1 . 1 26 26 ARG CG C 13 27.076 0.028 . 1 . . . . . 25 ARG CG . 52491 2 248 . 1 . 1 26 26 ARG CD C 13 43.150 0.000 . 1 . . . . . 25 ARG CD . 52491 2 stop_ save_