################################### # 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 52728 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name PCRD-WT-STARfile _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 1 '2D 1H-15N HSQC' . . . 52728 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 . . 52728 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 ALA H H 1 8.192 0.004 . 1 . . . . . 1616 A H . 52728 1 2 . 1 . 1 1 1 ALA HA H 1 4.263 0.024 . 1 . . . . . 1616 A HA . 52728 1 3 . 1 . 1 1 1 ALA HB1 H 1 1.376 0.009 . 1 . . . . . 1616 A HB . 52728 1 4 . 1 . 1 1 1 ALA HB2 H 1 1.376 0.009 . 1 . . . . . 1616 A HB . 52728 1 5 . 1 . 1 1 1 ALA HB3 H 1 1.376 0.009 . 1 . . . . . 1616 A HB . 52728 1 6 . 1 . 1 1 1 ALA C C 13 177.653 0.000 . 1 . . . . . 1616 A C . 52728 1 7 . 1 . 1 1 1 ALA CA C 13 52.648 0.026 . 1 . . . . . 1616 A CA . 52728 1 8 . 1 . 1 1 1 ALA CB C 13 19.176 0.012 . 1 . . . . . 1616 A CB . 52728 1 9 . 1 . 1 1 1 ALA N N 15 125.000 0.018 . 1 . . . . . 1616 A N . 52728 1 10 . 1 . 1 2 2 LEU H H 1 8.146 0.008 . 1 . . . . . 1617 L H . 52728 1 11 . 1 . 1 2 2 LEU HA H 1 4.269 0.116 . 1 . . . . . 1617 L HA . 52728 1 12 . 1 . 1 2 2 LEU HB2 H 1 1.603 0.036 . 2 . . . . . 1617 L HB2 . 52728 1 13 . 1 . 1 2 2 LEU C C 13 178.493 0.000 . 1 . . . . . 1617 L C . 52728 1 14 . 1 . 1 2 2 LEU CA C 13 56.010 0.358 . 1 . . . . . 1617 L CA . 52728 1 15 . 1 . 1 2 2 LEU CB C 13 42.197 0.162 . 1 . . . . . 1617 L CB . 52728 1 16 . 1 . 1 2 2 LEU N N 15 121.078 0.045 . 1 . . . . . 1617 L N . 52728 1 17 . 1 . 1 3 3 GLN H H 1 8.084 0.003 . 1 . . . . . 1618 Q H . 52728 1 18 . 1 . 1 3 3 GLN HA H 1 4.080 0.000 . 1 . . . . . 1618 Q HA . 52728 1 19 . 1 . 1 3 3 GLN HB2 H 1 2.032 0.000 . 2 . . . . . 1618 Q HB2 . 52728 1 20 . 1 . 1 3 3 GLN C C 13 176.822 0.000 . 1 . . . . . 1618 Q C . 52728 1 21 . 1 . 1 3 3 GLN CA C 13 57.023 0.306 . 1 . . . . . 1618 Q CA . 52728 1 22 . 1 . 1 3 3 GLN CB C 13 29.031 0.027 . 1 . . . . . 1618 Q CB . 52728 1 23 . 1 . 1 3 3 GLN N N 15 119.776 0.042 . 1 . . . . . 1618 Q N . 52728 1 24 . 1 . 1 4 4 ALA H H 1 8.064 0.003 . 1 . . . . . 1619 A H . 52728 1 25 . 1 . 1 4 4 ALA HA H 1 4.204 0.042 . 1 . . . . . 1619 A HA . 52728 1 26 . 1 . 1 4 4 ALA HB1 H 1 1.405 0.008 . 1 . . . . . 1619 A HB . 52728 1 27 . 1 . 1 4 4 ALA HB2 H 1 1.405 0.008 . 1 . . . . . 1619 A HB . 52728 1 28 . 1 . 1 4 4 ALA HB3 H 1 1.405 0.008 . 1 . . . . . 1619 A HB . 52728 1 29 . 1 . 1 4 4 ALA C C 13 178.594 0.000 . 1 . . . . . 1619 A C . 52728 1 30 . 1 . 1 4 4 ALA CA C 13 53.475 0.158 . 1 . . . . . 1619 A CA . 52728 1 31 . 1 . 1 4 4 ALA CB C 13 18.718 0.129 . 1 . . . . . 1619 A CB . 52728 1 32 . 1 . 1 4 4 ALA N N 15 124.070 0.049 . 1 . . . . . 1619 A N . 52728 1 33 . 1 . 1 5 5 GLY H H 1 8.173 0.003 . 1 . . . . . 1620 G H . 52728 1 34 . 1 . 1 5 5 GLY HA2 H 1 3.918 0.000 . 2 . . . . . 1620 G HA2 . 52728 1 35 . 1 . 1 5 5 GLY C C 13 174.554 0.000 . 1 . . . . . 1620 G C . 52728 1 36 . 1 . 1 5 5 GLY CA C 13 45.618 0.007 . 1 . . . . . 1620 G CA . 52728 1 37 . 1 . 1 5 5 GLY N N 15 107.603 0.030 . 1 . . . . . 1620 G N . 52728 1 38 . 1 . 1 6 6 LEU H H 1 7.949 0.007 . 1 . . . . . 1621 L H . 52728 1 39 . 1 . 1 6 6 LEU HA H 1 4.259 0.000 . 1 . . . . . 1621 L HA . 52728 1 40 . 1 . 1 6 6 LEU HB2 H 1 1.705 0.000 . 2 . . . . . 1621 L HB2 . 52728 1 41 . 1 . 1 6 6 LEU CA C 13 55.867 0.000 . 1 . . . . . 1621 L CA . 52728 1 42 . 1 . 1 6 6 LEU CB C 13 42.322 0.000 . 1 . . . . . 1621 L CB . 52728 1 43 . 1 . 1 6 6 LEU N N 15 121.734 0.033 . 1 . . . . . 1621 L N . 52728 1 44 . 1 . 1 9 9 LEU HA H 1 4.270 0.000 . 1 . . . . . 1624 L HA . 52728 1 45 . 1 . 1 9 9 LEU HB2 H 1 1.624 0.000 . 2 . . . . . 1624 L HB2 . 52728 1 46 . 1 . 1 9 9 LEU C C 13 177.745 0.000 . 1 . . . . . 1624 L C . 52728 1 47 . 1 . 1 9 9 LEU CA C 13 56.003 0.000 . 1 . . . . . 1624 L CA . 52728 1 48 . 1 . 1 9 9 LEU CB C 13 42.016 0.016 . 1 . . . . . 1624 L CB . 52728 1 49 . 1 . 1 10 10 GLN H H 1 8.153 0.004 . 1 . . . . . 1625 Q H . 52728 1 50 . 1 . 1 10 10 GLN HA H 1 4.235 0.000 . 1 . . . . . 1625 Q HA . 52728 1 51 . 1 . 1 10 10 GLN HB2 H 1 2.042 0.000 . 2 . . . . . 1625 Q HB2 . 52728 1 52 . 1 . 1 10 10 GLN CA C 13 56.347 0.000 . 1 . . . . . 1625 Q CA . 52728 1 53 . 1 . 1 10 10 GLN CB C 13 29.284 0.000 . 1 . . . . . 1625 Q CB . 52728 1 54 . 1 . 1 10 10 GLN N N 15 119.296 0.020 . 1 . . . . . 1625 Q N . 52728 1 55 . 1 . 1 11 11 ASP HA H 1 4.588 0.000 . 1 . . . . . 1626 D HA . 52728 1 56 . 1 . 1 11 11 ASP HB2 H 1 2.741 0.000 . 2 . . . . . 1626 D HB2 . 52728 1 57 . 1 . 1 11 11 ASP HB3 H 1 2.660 0.000 . 2 . . . . . 1626 D HB3 . 52728 1 58 . 1 . 1 11 11 ASP C C 13 176.071 0.000 . 1 . . . . . 1626 D C . 52728 1 59 . 1 . 1 11 11 ASP CA C 13 54.560 0.000 . 1 . . . . . 1626 D CA . 52728 1 60 . 1 . 1 11 11 ASP CB C 13 41.104 0.000 . 1 . . . . . 1626 D CB . 52728 1 61 . 1 . 1 12 12 LEU H H 1 8.001 0.004 . 1 . . . . . 1627 L H . 52728 1 62 . 1 . 1 12 12 LEU HA H 1 4.363 0.001 . 1 . . . . . 1627 L HA . 52728 1 63 . 1 . 1 12 12 LEU HB2 H 1 1.629 0.003 . 2 . . . . . 1627 L HB2 . 52728 1 64 . 1 . 1 12 12 LEU C C 13 177.545 0.000 . 1 . . . . . 1627 L C . 52728 1 65 . 1 . 1 12 12 LEU CA C 13 54.987 0.040 . 1 . . . . . 1627 L CA . 52728 1 66 . 1 . 1 12 12 LEU CB C 13 42.532 0.015 . 1 . . . . . 1627 L CB . 52728 1 67 . 1 . 1 12 12 LEU N N 15 122.390 0.035 . 1 . . . . . 1627 L N . 52728 1 68 . 1 . 1 13 13 GLY H H 1 8.230 0.006 . 1 . . . . . 1628 G H . 52728 1 69 . 1 . 1 13 13 GLY HA2 H 1 4.106 0.000 . 2 . . . . . 1628 G HA2 . 52728 1 70 . 1 . 1 13 13 GLY CA C 13 44.936 0.000 . 1 . . . . . 1628 G CA . 52728 1 71 . 1 . 1 13 13 GLY N N 15 109.759 0.020 . 1 . . . . . 1628 G N . 52728 1 72 . 1 . 1 14 14 PRO HA H 1 4.317 0.000 . 1 . . . . . 1629 P HA . 52728 1 73 . 1 . 1 14 14 PRO HB2 H 1 2.275 0.004 . 2 . . . . . 1629 P HB2 . 52728 1 74 . 1 . 1 14 14 PRO HB3 H 1 1.962 0.000 . 2 . . . . . 1629 P HB3 . 52728 1 75 . 1 . 1 14 14 PRO C C 13 177.742 0.000 . 1 . . . . . 1629 P C . 52728 1 76 . 1 . 1 14 14 PRO CA C 13 64.129 0.023 . 1 . . . . . 1629 P CA . 52728 1 77 . 1 . 1 14 14 PRO CB C 13 31.953 0.017 . 1 . . . . . 1629 P CB . 52728 1 78 . 1 . 1 15 15 GLU H H 1 8.742 0.002 . 1 . . . . . 1630 E H . 52728 1 79 . 1 . 1 15 15 GLU HA H 1 4.200 0.000 . 1 . . . . . 1630 E HA . 52728 1 80 . 1 . 1 15 15 GLU HB2 H 1 1.993 0.000 . 2 . . . . . 1630 E HB2 . 52728 1 81 . 1 . 1 15 15 GLU CA C 13 57.659 0.000 . 1 . . . . . 1630 E CA . 52728 1 82 . 1 . 1 15 15 GLU CB C 13 29.343 0.000 . 1 . . . . . 1630 E CB . 52728 1 83 . 1 . 1 15 15 GLU N N 15 120.049 0.014 . 1 . . . . . 1630 E N . 52728 1 84 . 1 . 1 17 17 ARG HA H 1 4.311 0.000 . 1 . . . . . 1632 R HA . 52728 1 85 . 1 . 1 17 17 ARG HB2 H 1 2.013 0.007 . 2 . . . . . 1632 R HB2 . 52728 1 86 . 1 . 1 17 17 ARG C C 13 176.325 0.000 . 1 . . . . . 1632 R C . 52728 1 87 . 1 . 1 17 17 ARG CA C 13 56.481 0.000 . 1 . . . . . 1632 R CA . 52728 1 88 . 1 . 1 17 17 ARG CB C 13 30.405 0.000 . 1 . . . . . 1632 R CB . 52728 1 89 . 1 . 1 18 18 GLN H H 1 8.400 0.002 . 1 . . . . . 1633 Q H . 52728 1 90 . 1 . 1 18 18 GLN HA H 1 4.293 0.000 . 1 . . . . . 1633 Q HA . 52728 1 91 . 1 . 1 18 18 GLN HB2 H 1 1.928 0.000 . 2 . . . . . 1633 Q HB2 . 52728 1 92 . 1 . 1 18 18 GLN CA C 13 56.417 0.000 . 1 . . . . . 1633 Q CA . 52728 1 93 . 1 . 1 18 18 GLN CB C 13 30.506 0.000 . 1 . . . . . 1633 Q CB . 52728 1 94 . 1 . 1 18 18 GLN N N 15 122.433 0.014 . 1 . . . . . 1633 Q N . 52728 1 95 . 1 . 1 23 23 ASP HA H 1 4.687 0.003 . 1 . . . . . 1638 D HA . 52728 1 96 . 1 . 1 23 23 ASP HB2 H 1 2.683 0.008 . 2 . . . . . 1638 D HB2 . 52728 1 97 . 1 . 1 23 23 ASP C C 13 176.227 0.000 . 1 . . . . . 1638 D C . 52728 1 98 . 1 . 1 23 23 ASP CA C 13 54.753 0.009 . 1 . . . . . 1638 D CA . 52728 1 99 . 1 . 1 23 23 ASP CB C 13 41.201 0.006 . 1 . . . . . 1638 D CB . 52728 1 100 . 1 . 1 24 24 THR H H 1 8.069 0.002 . 1 . . . . . 1639 T H . 52728 1 101 . 1 . 1 24 24 THR HA H 1 4.364 0.000 . 1 . . . . . 1639 T HA . 52728 1 102 . 1 . 1 24 24 THR HB H 1 4.244 0.022 . 1 . . . . . 1639 T HB . 52728 1 103 . 1 . 1 24 24 THR C C 13 174.408 0.000 . 1 . . . . . 1639 T C . 52728 1 104 . 1 . 1 24 24 THR CA C 13 61.776 0.003 . 1 . . . . . 1639 T CA . 52728 1 105 . 1 . 1 24 24 THR CB C 13 69.952 0.009 . 1 . . . . . 1639 T CB . 52728 1 106 . 1 . 1 24 24 THR N N 15 114.327 0.030 . 1 . . . . . 1639 T N . 52728 1 107 . 1 . 1 25 25 GLU H H 1 8.445 0.001 . 1 . . . . . 1640 E H . 52728 1 108 . 1 . 1 25 25 GLU HA H 1 4.320 0.000 . 1 . . . . . 1640 E HA . 52728 1 109 . 1 . 1 25 25 GLU HB2 H 1 2.006 0.000 . 2 . . . . . 1640 E HB2 . 52728 1 110 . 1 . 1 25 25 GLU CA C 13 56.460 0.000 . 1 . . . . . 1640 E CA . 52728 1 111 . 1 . 1 25 25 GLU CB C 13 30.409 0.000 . 1 . . . . . 1640 E CB . 52728 1 112 . 1 . 1 25 25 GLU N N 15 123.631 0.034 . 1 . . . . . 1640 E N . 52728 1 113 . 1 . 1 30 30 GLU HA H 1 4.295 0.001 . 1 . . . . . 1645 E HA . 52728 1 114 . 1 . 1 30 30 GLU HB2 H 1 2.010 0.002 . 2 . . . . . 1645 E HB2 . 52728 1 115 . 1 . 1 30 30 GLU C C 13 177.070 0.000 . 1 . . . . . 1645 E C . 52728 1 116 . 1 . 1 30 30 GLU CA C 13 56.756 0.007 . 1 . . . . . 1645 E CA . 52728 1 117 . 1 . 1 30 30 GLU CB C 13 30.520 0.004 . 1 . . . . . 1645 E CB . 52728 1 118 . 1 . 1 31 31 GLY H H 1 8.551 0.001 . 1 . . . . . 1646 G H . 52728 1 119 . 1 . 1 31 31 GLY HA2 H 1 3.968 0.005 . 2 . . . . . 1646 G HA2 . 52728 1 120 . 1 . 1 31 31 GLY C C 13 174.106 0.000 . 1 . . . . . 1646 G C . 52728 1 121 . 1 . 1 31 31 GLY CA C 13 45.376 0.004 . 1 . . . . . 1646 G CA . 52728 1 122 . 1 . 1 31 31 GLY N N 15 111.008 0.008 . 1 . . . . . 1646 G N . 52728 1 123 . 1 . 1 32 32 GLN H H 1 8.322 0.001 . 1 . . . . . 1647 Q H . 52728 1 124 . 1 . 1 32 32 GLN HA H 1 4.378 0.000 . 1 . . . . . 1647 Q HA . 52728 1 125 . 1 . 1 32 32 GLN HB2 H 1 2.117 0.000 . 2 . . . . . 1647 Q HB2 . 52728 1 126 . 1 . 1 32 32 GLN HB3 H 1 1.957 0.000 . 2 . . . . . 1647 Q HB3 . 52728 1 127 . 1 . 1 32 32 GLN CA C 13 55.607 0.000 . 1 . . . . . 1647 Q CA . 52728 1 128 . 1 . 1 32 32 GLN CB C 13 29.757 0.000 . 1 . . . . . 1647 Q CB . 52728 1 129 . 1 . 1 32 32 GLN N N 15 120.262 0.019 . 1 . . . . . 1647 Q N . 52728 1 130 . 1 . 1 33 33 GLU HA H 1 4.298 0.001 . 1 . . . . . 1648 E HA . 52728 1 131 . 1 . 1 33 33 GLU HB2 H 1 2.002 0.004 . 2 . . . . . 1648 E HB2 . 52728 1 132 . 1 . 1 33 33 GLU C C 13 176.991 0.000 . 1 . . . . . 1648 E C . 52728 1 133 . 1 . 1 33 33 GLU CA C 13 56.833 0.008 . 1 . . . . . 1648 E CA . 52728 1 134 . 1 . 1 33 33 GLU CB C 13 30.390 0.004 . 1 . . . . . 1648 E CB . 52728 1 135 . 1 . 1 34 34 GLY H H 1 8.515 0.001 . 1 . . . . . 1649 G H . 52728 1 136 . 1 . 1 34 34 GLY HA2 H 1 3.947 0.029 . 2 . . . . . 1649 G HA2 . 52728 1 137 . 1 . 1 34 34 GLY C C 13 173.906 0.000 . 1 . . . . . 1649 G C . 52728 1 138 . 1 . 1 34 34 GLY CA C 13 45.287 0.010 . 1 . . . . . 1649 G CA . 52728 1 139 . 1 . 1 34 34 GLY N N 15 111.003 0.023 . 1 . . . . . 1649 G N . 52728 1 140 . 1 . 1 35 35 VAL H H 1 7.990 0.001 . 1 . . . . . 1650 V H . 52728 1 141 . 1 . 1 35 35 VAL HA H 1 4.170 0.002 . 1 . . . . . 1650 V HA . 52728 1 142 . 1 . 1 35 35 VAL HB H 1 2.057 0.016 . 1 . . . . . 1650 V HB . 52728 1 143 . 1 . 1 35 35 VAL C C 13 176.109 0.000 . 1 . . . . . 1650 V C . 52728 1 144 . 1 . 1 35 35 VAL CA C 13 61.988 0.016 . 1 . . . . . 1650 V CA . 52728 1 145 . 1 . 1 35 35 VAL CB C 13 33.051 0.011 . 1 . . . . . 1650 V CB . 52728 1 146 . 1 . 1 35 35 VAL N N 15 119.554 0.022 . 1 . . . . . 1650 V N . 52728 1 147 . 1 . 1 36 36 GLU H H 1 8.558 0.001 . 1 . . . . . 1651 E H . 52728 1 148 . 1 . 1 36 36 GLU HA H 1 4.310 0.000 . 1 . . . . . 1651 E HA . 52728 1 149 . 1 . 1 36 36 GLU HB2 H 1 1.936 0.000 . 2 . . . . . 1651 E HB2 . 52728 1 150 . 1 . 1 36 36 GLU C C 13 176.340 0.000 . 1 . . . . . 1651 E C . 52728 1 151 . 1 . 1 36 36 GLU CA C 13 56.466 0.100 . 1 . . . . . 1651 E CA . 52728 1 152 . 1 . 1 36 36 GLU CB C 13 30.508 0.080 . 1 . . . . . 1651 E CB . 52728 1 153 . 1 . 1 36 36 GLU N N 15 125.489 0.022 . 1 . . . . . 1651 E N . 52728 1 154 . 1 . 1 37 37 GLU H H 1 8.471 0.014 . 1 . . . . . 1652 E H . 52728 1 155 . 1 . 1 37 37 GLU HA H 1 4.289 0.000 . 1 . . . . . 1652 E HA . 52728 1 156 . 1 . 1 37 37 GLU HB2 H 1 1.926 0.000 . 2 . . . . . 1652 E HB2 . 52728 1 157 . 1 . 1 37 37 GLU CA C 13 56.375 0.000 . 1 . . . . . 1652 E CA . 52728 1 158 . 1 . 1 37 37 GLU CB C 13 30.570 0.000 . 1 . . . . . 1652 E CB . 52728 1 159 . 1 . 1 37 37 GLU N N 15 122.984 0.129 . 1 . . . . . 1652 E N . 52728 1 160 . 1 . 1 39 39 ASP HA H 1 4.573 0.003 . 1 . . . . . 1654 D HA . 52728 1 161 . 1 . 1 39 39 ASP HB2 H 1 2.655 0.003 . 2 . . . . . 1654 D HB2 . 52728 1 162 . 1 . 1 39 39 ASP C C 13 176.423 0.000 . 1 . . . . . 1654 D C . 52728 1 163 . 1 . 1 39 39 ASP CA C 13 54.439 0.017 . 1 . . . . . 1654 D CA . 52728 1 164 . 1 . 1 39 39 ASP CB C 13 41.522 0.009 . 1 . . . . . 1654 D CB . 52728 1 165 . 1 . 1 40 40 GLU H H 1 8.443 0.006 . 1 . . . . . 1655 E H . 52728 1 166 . 1 . 1 40 40 GLU HA H 1 4.236 0.002 . 1 . . . . . 1655 E HA . 52728 1 167 . 1 . 1 40 40 GLU HB2 H 1 2.016 0.005 . 2 . . . . . 1655 E HB2 . 52728 1 168 . 1 . 1 40 40 GLU C C 13 176.763 0.000 . 1 . . . . . 1655 E C . 52728 1 169 . 1 . 1 40 40 GLU CA C 13 56.929 0.023 . 1 . . . . . 1655 E CA . 52728 1 170 . 1 . 1 40 40 GLU CB C 13 29.977 0.058 . 1 . . . . . 1655 E CB . 52728 1 171 . 1 . 1 40 40 GLU N N 15 122.353 0.016 . 1 . . . . . 1655 E N . 52728 1 172 . 1 . 1 41 41 LYS H H 1 8.294 0.002 . 1 . . . . . 1656 K H . 52728 1 173 . 1 . 1 41 41 LYS HA H 1 4.244 0.002 . 1 . . . . . 1656 K HA . 52728 1 174 . 1 . 1 41 41 LYS HB2 H 1 1.792 0.006 . 2 . . . . . 1656 K HB2 . 52728 1 175 . 1 . 1 41 41 LYS C C 13 176.610 0.000 . 1 . . . . . 1656 K C . 52728 1 176 . 1 . 1 41 41 LYS CA C 13 56.795 0.027 . 1 . . . . . 1656 K CA . 52728 1 177 . 1 . 1 41 41 LYS CB C 13 32.945 0.004 . 1 . . . . . 1656 K CB . 52728 1 178 . 1 . 1 41 41 LYS N N 15 122.235 0.011 . 1 . . . . . 1656 K N . 52728 1 179 . 1 . 1 42 42 ASP H H 1 8.324 0.002 . 1 . . . . . 1657 D H . 52728 1 180 . 1 . 1 42 42 ASP HA H 1 4.591 0.003 . 1 . . . . . 1657 D HA . 52728 1 181 . 1 . 1 42 42 ASP HB2 H 1 2.753 0.006 . 2 . . . . . 1657 D HB2 . 52728 1 182 . 1 . 1 42 42 ASP HB3 H 1 2.643 0.003 . 2 . . . . . 1657 D HB3 . 52728 1 183 . 1 . 1 42 42 ASP C C 13 176.356 0.000 . 1 . . . . . 1657 D C . 52728 1 184 . 1 . 1 42 42 ASP CA C 13 54.483 0.042 . 1 . . . . . 1657 D CA . 52728 1 185 . 1 . 1 42 42 ASP CB C 13 41.014 0.005 . 1 . . . . . 1657 D CB . 52728 1 186 . 1 . 1 42 42 ASP N N 15 121.069 0.017 . 1 . . . . . 1657 D N . 52728 1 187 . 1 . 1 43 43 LEU H H 1 8.109 0.001 . 1 . . . . . 1658 L H . 52728 1 188 . 1 . 1 43 43 LEU HA H 1 4.269 0.001 . 1 . . . . . 1658 L HA . 52728 1 189 . 1 . 1 43 43 LEU HB2 H 1 1.641 0.003 . 2 . . . . . 1658 L HB2 . 52728 1 190 . 1 . 1 43 43 LEU C C 13 178.072 0.000 . 1 . . . . . 1658 L C . 52728 1 191 . 1 . 1 43 43 LEU CA C 13 55.812 0.039 . 1 . . . . . 1658 L CA . 52728 1 192 . 1 . 1 43 43 LEU CB C 13 42.356 0.033 . 1 . . . . . 1658 L CB . 52728 1 193 . 1 . 1 43 43 LEU N N 15 122.689 0.011 . 1 . . . . . 1658 L N . 52728 1 194 . 1 . 1 44 44 GLU H H 1 8.415 0.002 . 1 . . . . . 1659 E H . 52728 1 195 . 1 . 1 44 44 GLU HA H 1 4.256 0.000 . 1 . . . . . 1659 E HA . 52728 1 196 . 1 . 1 44 44 GLU HB2 H 1 2.048 0.003 . 2 . . . . . 1659 E HB2 . 52728 1 197 . 1 . 1 44 44 GLU C C 13 177.293 0.000 . 1 . . . . . 1659 E C . 52728 1 198 . 1 . 1 44 44 GLU CA C 13 57.213 0.027 . 1 . . . . . 1659 E CA . 52728 1 199 . 1 . 1 44 44 GLU CB C 13 29.936 0.007 . 1 . . . . . 1659 E CB . 52728 1 200 . 1 . 1 44 44 GLU N N 15 120.917 0.021 . 1 . . . . . 1659 E N . 52728 1 201 . 1 . 1 45 45 THR H H 1 7.998 0.002 . 1 . . . . . 1660 T H . 52728 1 202 . 1 . 1 45 45 THR HA H 1 4.242 0.000 . 1 . . . . . 1660 T HA . 52728 1 203 . 1 . 1 45 45 THR HB H 1 4.508 0.000 . 1 . . . . . 1660 T HB . 52728 1 204 . 1 . 1 45 45 THR CA C 13 62.899 0.000 . 1 . . . . . 1660 T CA . 52728 1 205 . 1 . 1 45 45 THR CB C 13 69.526 0.000 . 1 . . . . . 1660 T CB . 52728 1 206 . 1 . 1 45 45 THR N N 15 114.498 0.009 . 1 . . . . . 1660 T N . 52728 1 207 . 1 . 1 46 46 ASN HA H 1 4.699 0.003 . 1 . . . . . 1661 N HA . 52728 1 208 . 1 . 1 46 46 ASN HB2 H 1 2.833 0.005 . 2 . . . . . 1661 N HB2 . 52728 1 209 . 1 . 1 46 46 ASN C C 13 175.449 0.000 . 1 . . . . . 1661 N C . 52728 1 210 . 1 . 1 46 46 ASN CA C 13 53.639 0.000 . 1 . . . . . 1661 N CA . 52728 1 211 . 1 . 1 46 46 ASN CB C 13 38.586 0.000 . 1 . . . . . 1661 N CB . 52728 1 212 . 1 . 1 47 47 LYS H H 1 8.162 0.002 . 1 . . . . . 1662 K H . 52728 1 213 . 1 . 1 47 47 LYS HA H 1 4.242 0.001 . 1 . . . . . 1662 K HA . 52728 1 214 . 1 . 1 47 47 LYS HB2 H 1 1.815 0.011 . 2 . . . . . 1662 K HB2 . 52728 1 215 . 1 . 1 47 47 LYS C C 13 176.716 0.000 . 1 . . . . . 1662 K C . 52728 1 216 . 1 . 1 47 47 LYS CA C 13 56.857 0.065 . 1 . . . . . 1662 K CA . 52728 1 217 . 1 . 1 47 47 LYS CB C 13 32.891 0.002 . 1 . . . . . 1662 K CB . 52728 1 218 . 1 . 1 47 47 LYS N N 15 121.937 0.062 . 1 . . . . . 1662 K N . 52728 1 219 . 1 . 1 48 48 ALA H H 1 8.251 0.002 . 1 . . . . . 1663 A H . 52728 1 220 . 1 . 1 48 48 ALA HA H 1 4.325 0.010 . 1 . . . . . 1663 A HA . 52728 1 221 . 1 . 1 48 48 ALA HB1 H 1 1.426 0.004 . 1 . . . . . 1663 A HB . 52728 1 222 . 1 . 1 48 48 ALA HB2 H 1 1.426 0.004 . 1 . . . . . 1663 A HB . 52728 1 223 . 1 . 1 48 48 ALA HB3 H 1 1.426 0.004 . 1 . . . . . 1663 A HB . 52728 1 224 . 1 . 1 48 48 ALA C C 13 178.129 0.000 . 1 . . . . . 1663 A C . 52728 1 225 . 1 . 1 48 48 ALA CA C 13 52.972 0.017 . 1 . . . . . 1663 A CA . 52728 1 226 . 1 . 1 48 48 ALA CB C 13 19.111 0.011 . 1 . . . . . 1663 A CB . 52728 1 227 . 1 . 1 48 48 ALA N N 15 124.218 0.008 . 1 . . . . . 1663 A N . 52728 1 228 . 1 . 1 49 49 THR H H 1 7.983 0.002 . 1 . . . . . 1664 T H . 52728 1 229 . 1 . 1 49 49 THR HA H 1 4.288 0.025 . 1 . . . . . 1664 T HA . 52728 1 230 . 1 . 1 49 49 THR HB H 1 4.174 0.000 . 1 . . . . . 1664 T HB . 52728 1 231 . 1 . 1 49 49 THR C C 13 174.640 0.000 . 1 . . . . . 1664 T C . 52728 1 232 . 1 . 1 49 49 THR CA C 13 62.169 0.024 . 1 . . . . . 1664 T CA . 52728 1 233 . 1 . 1 49 49 THR CB C 13 69.676 0.002 . 1 . . . . . 1664 T CB . 52728 1 234 . 1 . 1 49 49 THR N N 15 112.810 0.012 . 1 . . . . . 1664 T N . 52728 1 235 . 1 . 1 50 50 MET H H 1 8.222 0.002 . 1 . . . . . 1665 M H . 52728 1 236 . 1 . 1 50 50 MET HA H 1 4.502 0.001 . 1 . . . . . 1665 M HA . 52728 1 237 . 1 . 1 50 50 MET HB2 H 1 2.054 0.008 . 2 . . . . . 1665 M HB2 . 52728 1 238 . 1 . 1 50 50 MET C C 13 176.096 0.000 . 1 . . . . . 1665 M C . 52728 1 239 . 1 . 1 50 50 MET CA C 13 55.736 0.040 . 1 . . . . . 1665 M CA . 52728 1 240 . 1 . 1 50 50 MET CB C 13 32.995 0.000 . 1 . . . . . 1665 M CB . 52728 1 241 . 1 . 1 50 50 MET N N 15 122.949 0.029 . 1 . . . . . 1665 M N . 52728 1 242 . 1 . 1 51 51 VAL H H 1 8.106 0.002 . 1 . . . . . 1666 V H . 52728 1 243 . 1 . 1 51 51 VAL HA H 1 4.148 0.000 . 1 . . . . . 1666 V HA . 52728 1 244 . 1 . 1 51 51 VAL HB H 1 2.088 0.000 . 1 . . . . . 1666 V HB . 52728 1 245 . 1 . 1 51 51 VAL CA C 13 62.346 0.000 . 1 . . . . . 1666 V CA . 52728 1 246 . 1 . 1 51 51 VAL CB C 13 32.847 0.000 . 1 . . . . . 1666 V CB . 52728 1 247 . 1 . 1 51 51 VAL N N 15 121.335 0.040 . 1 . . . . . 1666 V N . 52728 1 248 . 1 . 1 52 52 SER HA H 1 4.442 0.003 . 1 . . . . . 1667 S HA . 52728 1 249 . 1 . 1 52 52 SER HB2 H 1 3.838 0.001 . 2 . . . . . 1667 S HB2 . 52728 1 250 . 1 . 1 52 52 SER C C 13 174.068 0.000 . 1 . . . . . 1667 S C . 52728 1 251 . 1 . 1 52 52 SER CA C 13 58.277 0.000 . 1 . . . . . 1667 S CA . 52728 1 252 . 1 . 1 52 52 SER CB C 13 63.755 0.000 . 1 . . . . . 1667 S CB . 52728 1 253 . 1 . 1 53 53 GLN H H 1 8.348 0.002 . 1 . . . . . 1668 Q H . 52728 1 254 . 1 . 1 53 53 GLN HA H 1 4.652 0.000 . 1 . . . . . 1668 Q HA . 52728 1 255 . 1 . 1 53 53 GLN HB2 H 1 2.109 0.000 . 2 . . . . . 1668 Q HB2 . 52728 1 256 . 1 . 1 53 53 GLN HB3 H 1 1.915 0.000 . 2 . . . . . 1668 Q HB3 . 52728 1 257 . 1 . 1 53 53 GLN CB C 13 29.075 0.000 . 1 . . . . . 1668 Q CB . 52728 1 258 . 1 . 1 53 53 GLN N N 15 123.320 0.016 . 1 . . . . . 1668 Q N . 52728 1 259 . 1 . 1 56 56 ALA HA H 1 4.328 0.000 . 1 . . . . . 1671 A HA . 52728 1 260 . 1 . 1 56 56 ALA HB1 H 1 1.386 0.002 . 1 . . . . . 1671 A HB . 52728 1 261 . 1 . 1 56 56 ALA HB2 H 1 1.386 0.002 . 1 . . . . . 1671 A HB . 52728 1 262 . 1 . 1 56 56 ALA HB3 H 1 1.386 0.002 . 1 . . . . . 1671 A HB . 52728 1 263 . 1 . 1 56 56 ALA C C 13 177.657 0.000 . 1 . . . . . 1671 A C . 52728 1 264 . 1 . 1 56 56 ALA CA C 13 52.580 0.000 . 1 . . . . . 1671 A CA . 52728 1 265 . 1 . 1 56 56 ALA CB C 13 19.212 0.008 . 1 . . . . . 1671 A CB . 52728 1 266 . 1 . 1 57 57 ARG H H 1 8.227 0.001 . 1 . . . . . 1672 R H . 52728 1 267 . 1 . 1 57 57 ARG HA H 1 4.344 0.035 . 1 . . . . . 1672 R HA . 52728 1 268 . 1 . 1 57 57 ARG HB2 H 1 1.885 0.086 . 2 . . . . . 1672 R HB2 . 52728 1 269 . 1 . 1 57 57 ARG C C 13 176.008 0.000 . 1 . . . . . 1672 R C . 52728 1 270 . 1 . 1 57 57 ARG CA C 13 55.880 0.336 . 1 . . . . . 1672 R CA . 52728 1 271 . 1 . 1 57 57 ARG CB C 13 30.229 0.450 . 1 . . . . . 1672 R CB . 52728 1 272 . 1 . 1 57 57 ARG N N 15 120.565 0.033 . 1 . . . . . 1672 R N . 52728 1 273 . 1 . 1 58 58 ARG H H 1 8.609 0.001 . 1 . . . . . 1673 R H . 52728 1 274 . 1 . 1 58 58 ARG HA H 1 4.308 0.000 . 1 . . . . . 1673 R HA . 52728 1 275 . 1 . 1 58 58 ARG HB2 H 1 1.988 0.000 . 2 . . . . . 1673 R HB2 . 52728 1 276 . 1 . 1 58 58 ARG CA C 13 56.778 0.000 . 1 . . . . . 1673 R CA . 52728 1 277 . 1 . 1 58 58 ARG CB C 13 30.251 0.000 . 1 . . . . . 1673 R CB . 52728 1 278 . 1 . 1 58 58 ARG N N 15 123.117 0.009 . 1 . . . . . 1673 R N . 52728 1 279 . 1 . 1 61 61 GLY HA2 H 1 3.987 0.000 . 2 . . . . . 1676 G HA2 . 52728 1 280 . 1 . 1 61 61 GLY C C 13 176.306 0.000 . 1 . . . . . 1676 G C . 52728 1 281 . 1 . 1 61 61 GLY CA C 13 45.371 0.008 . 1 . . . . . 1676 G CA . 52728 1 282 . 1 . 1 62 62 ILE H H 1 7.972 0.002 . 1 . . . . . 1677 I H . 52728 1 283 . 1 . 1 62 62 ILE HA H 1 4.256 0.000 . 1 . . . . . 1677 I HA . 52728 1 284 . 1 . 1 62 62 ILE HB H 1 1.897 0.003 . 1 . . . . . 1677 I HB . 52728 1 285 . 1 . 1 62 62 ILE C C 13 175.570 0.000 . 1 . . . . . 1677 I C . 52728 1 286 . 1 . 1 62 62 ILE CA C 13 61.199 0.050 . 1 . . . . . 1677 I CA . 52728 1 287 . 1 . 1 62 62 ILE CB C 13 39.003 0.002 . 1 . . . . . 1677 I CB . 52728 1 288 . 1 . 1 62 62 ILE N N 15 120.294 0.080 . 1 . . . . . 1677 I N . 52728 1 289 . 1 . 1 63 63 SER H H 1 7.975 0.001 . 1 . . . . . 1678 S H . 52728 1 290 . 1 . 1 63 63 SER HA H 1 4.268 0.000 . 1 . . . . . 1678 S HA . 52728 1 291 . 1 . 1 63 63 SER HB2 H 1 3.837 0.000 . 2 . . . . . 1678 S HB2 . 52728 1 292 . 1 . 1 63 63 SER CA C 13 60.193 0.000 . 1 . . . . . 1678 S CA . 52728 1 293 . 1 . 1 63 63 SER CB C 13 64.922 0.000 . 1 . . . . . 1678 S CB . 52728 1 294 . 1 . 1 63 63 SER N N 15 125.628 0.014 . 1 . . . . . 1678 S N . 52728 1 stop_ save_