################################### # 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 34822 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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-13C HSQC' . . . 34822 1 2 '2D 1H-15N HSQC' . . . 34822 1 3 '3D HNCA' . . . 34822 1 4 '3D CBCA(CO)NH' . . . 34822 1 5 '3D HNCO' . . . 34822 1 6 '3D HNHA' . . . 34822 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 2 2 SER H H 1 8.682 0.000 . 1 . . . . A 2 SER H . 34822 1 2 . 1 . 1 2 2 SER C C 13 174.690 0.000 . 1 . . . . A 2 SER C . 34822 1 3 . 1 . 1 2 2 SER CA C 13 58.870 0.000 . 1 . . . . A 2 SER CA . 34822 1 4 . 1 . 1 2 2 SER CB C 13 63.985 0.000 . 1 . . . . A 2 SER CB . 34822 1 5 . 1 . 1 2 2 SER N N 15 114.229 0.000 . 1 . . . . A 2 SER N . 34822 1 6 . 1 . 1 3 3 GLN H H 1 8.323 0.000 . 1 . . . . A 3 GLN H . 34822 1 7 . 1 . 1 3 3 GLN HA H 1 4.380 0.000 . 1 . . . . A 3 GLN HA . 34822 1 8 . 1 . 1 3 3 GLN C C 13 174.075 0.000 . 1 . . . . A 3 GLN C . 34822 1 9 . 1 . 1 3 3 GLN CA C 13 55.037 0.000 . 1 . . . . A 3 GLN CA . 34822 1 10 . 1 . 1 3 3 GLN CB C 13 31.237 0.000 . 1 . . . . A 3 GLN CB . 34822 1 11 . 1 . 1 3 3 GLN N N 15 123.188 0.000 . 1 . . . . A 3 GLN N . 34822 1 12 . 1 . 1 4 4 ARG H H 1 8.155 0.000 . 1 . . . . A 4 ARG H . 34822 1 13 . 1 . 1 4 4 ARG HA H 1 4.466 0.000 . 1 . . . . A 4 ARG HA . 34822 1 14 . 1 . 1 4 4 ARG C C 13 174.420 0.000 . 1 . . . . A 4 ARG C . 34822 1 15 . 1 . 1 4 4 ARG CA C 13 55.284 0.000 . 1 . . . . A 4 ARG CA . 34822 1 16 . 1 . 1 4 4 ARG CB C 13 31.971 0.000 . 1 . . . . A 4 ARG CB . 34822 1 17 . 1 . 1 4 4 ARG N N 15 120.133 0.000 . 1 . . . . A 4 ARG N . 34822 1 18 . 1 . 1 5 5 ARG H H 1 8.180 0.000 . 1 . . . . A 5 ARG H . 34822 1 19 . 1 . 1 5 5 ARG HA H 1 4.904 0.000 . 1 . . . . A 5 ARG HA . 34822 1 20 . 1 . 1 5 5 ARG CA C 13 55.733 0.000 . 1 . . . . A 5 ARG CA . 34822 1 21 . 1 . 1 5 5 ARG CB C 13 30.999 0.000 . 1 . . . . A 5 ARG CB . 34822 1 22 . 1 . 1 5 5 ARG N N 15 122.620 0.000 . 1 . . . . A 5 ARG N . 34822 1 23 . 1 . 1 6 6 ILE HA H 1 4.379 0.000 . 1 . . . . A 6 ILE HA . 34822 1 24 . 1 . 1 6 6 ILE C C 13 174.358 0.000 . 1 . . . . A 6 ILE C . 34822 1 25 . 1 . 1 6 6 ILE CA C 13 60.221 0.000 . 1 . . . . A 6 ILE CA . 34822 1 26 . 1 . 1 6 6 ILE CB C 13 39.224 0.000 . 1 . . . . A 6 ILE CB . 34822 1 27 . 1 . 1 7 7 ARG H H 1 7.691 0.000 . 1 . . . . A 7 ARG H . 34822 1 28 . 1 . 1 7 7 ARG HA H 1 4.379 0.000 . 1 . . . . A 7 ARG HA . 34822 1 29 . 1 . 1 7 7 ARG C C 13 175.550 0.000 . 1 . . . . A 7 ARG C . 34822 1 30 . 1 . 1 7 7 ARG CA C 13 55.243 0.000 . 1 . . . . A 7 ARG CA . 34822 1 31 . 1 . 1 7 7 ARG CB C 13 31.700 0.000 . 1 . . . . A 7 ARG CB . 34822 1 32 . 1 . 1 7 7 ARG N N 15 119.986 0.000 . 1 . . . . A 7 ARG N . 34822 1 33 . 1 . 1 8 8 THR H H 1 8.391 0.000 . 1 . . . . A 8 THR H . 34822 1 34 . 1 . 1 8 8 THR HA H 1 4.418 0.000 . 1 . . . . A 8 THR HA . 34822 1 35 . 1 . 1 8 8 THR C C 13 173.997 0.000 . 1 . . . . A 8 THR C . 34822 1 36 . 1 . 1 8 8 THR CA C 13 61.684 0.000 . 1 . . . . A 8 THR CA . 34822 1 37 . 1 . 1 8 8 THR CB C 13 71.166 0.000 . 1 . . . . A 8 THR CB . 34822 1 38 . 1 . 1 8 8 THR N N 15 117.991 0.000 . 1 . . . . A 8 THR N . 34822 1 39 . 1 . 1 9 9 THR H H 1 9.380 0.000 . 1 . . . . A 9 THR H . 34822 1 40 . 1 . 1 9 9 THR C C 13 173.852 0.000 . 1 . . . . A 9 THR C . 34822 1 41 . 1 . 1 9 9 THR CA C 13 61.826 0.000 . 1 . . . . A 9 THR CA . 34822 1 42 . 1 . 1 9 9 THR CB C 13 70.910 0.000 . 1 . . . . A 9 THR CB . 34822 1 43 . 1 . 1 9 9 THR N N 15 114.342 0.000 . 1 . . . . A 9 THR N . 34822 1 44 . 1 . 1 10 10 PHE H H 1 8.305 0.000 . 1 . . . . A 10 PHE H . 34822 1 45 . 1 . 1 10 10 PHE HA H 1 4.918 0.000 . 1 . . . . A 10 PHE HA . 34822 1 46 . 1 . 1 10 10 PHE C C 13 175.467 0.000 . 1 . . . . A 10 PHE C . 34822 1 47 . 1 . 1 10 10 PHE CA C 13 56.947 0.000 . 1 . . . . A 10 PHE CA . 34822 1 48 . 1 . 1 10 10 PHE CB C 13 41.275 0.000 . 1 . . . . A 10 PHE CB . 34822 1 49 . 1 . 1 10 10 PHE N N 15 121.667 0.000 . 1 . . . . A 10 PHE N . 34822 1 50 . 1 . 1 11 11 THR H H 1 9.043 0.000 . 1 . . . . A 11 THR H . 34822 1 51 . 1 . 1 11 11 THR HA H 1 4.459 0.000 . 1 . . . . A 11 THR HA . 34822 1 52 . 1 . 1 11 11 THR C C 13 173.898 0.000 . 1 . . . . A 11 THR C . 34822 1 53 . 1 . 1 11 11 THR CA C 13 61.344 0.000 . 1 . . . . A 11 THR CA . 34822 1 54 . 1 . 1 11 11 THR CB C 13 70.950 0.000 . 1 . . . . A 11 THR CB . 34822 1 55 . 1 . 1 11 11 THR N N 15 113.300 0.000 . 1 . . . . A 11 THR N . 34822 1 56 . 1 . 1 13 13 ALA C C 13 180.637 0.000 . 1 . . . . A 13 ALA C . 34822 1 57 . 1 . 1 13 13 ALA CA C 13 55.037 0.000 . 1 . . . . A 13 ALA CA . 34822 1 58 . 1 . 1 13 13 ALA CB C 13 18.424 0.000 . 1 . . . . A 13 ALA CB . 34822 1 59 . 1 . 1 14 14 GLN H H 1 7.706 0.000 . 1 . . . . A 14 GLN H . 34822 1 60 . 1 . 1 14 14 GLN HA H 1 4.044 0.000 . 1 . . . . A 14 GLN HA . 34822 1 61 . 1 . 1 14 14 GLN C C 13 177.600 0.000 . 1 . . . . A 14 GLN C . 34822 1 62 . 1 . 1 14 14 GLN CA C 13 58.740 0.000 . 1 . . . . A 14 GLN CA . 34822 1 63 . 1 . 1 14 14 GLN CB C 13 29.255 0.000 . 1 . . . . A 14 GLN CB . 34822 1 64 . 1 . 1 14 14 GLN N N 15 117.330 0.000 . 1 . . . . A 14 GLN N . 34822 1 65 . 1 . 1 15 15 LEU H H 1 7.758 0.000 . 1 . . . . A 15 LEU H . 34822 1 66 . 1 . 1 15 15 LEU HA H 1 4.246 0.000 . 1 . . . . A 15 LEU HA . 34822 1 67 . 1 . 1 15 15 LEU CA C 13 58.149 0.000 . 1 . . . . A 15 LEU CA . 34822 1 68 . 1 . 1 15 15 LEU CB C 13 39.033 0.000 . 1 . . . . A 15 LEU CB . 34822 1 69 . 1 . 1 15 15 LEU N N 15 107.346 0.000 . 1 . . . . A 15 LEU N . 34822 1 70 . 1 . 1 16 16 LYS H H 1 8.451 0.000 . 1 . . . . A 16 LYS H . 34822 1 71 . 1 . 1 16 16 LYS HA H 1 3.858 0.000 . 1 . . . . A 16 LYS HA . 34822 1 72 . 1 . 1 16 16 LYS C C 13 177.578 0.000 . 1 . . . . A 16 LYS C . 34822 1 73 . 1 . 1 16 16 LYS CA C 13 59.710 0.000 . 1 . . . . A 16 LYS CA . 34822 1 74 . 1 . 1 16 16 LYS CB C 13 30.945 0.000 . 1 . . . . A 16 LYS CB . 34822 1 75 . 1 . 1 16 16 LYS N N 15 118.900 0.000 . 1 . . . . A 16 LYS N . 34822 1 76 . 1 . 1 17 17 GLU H H 1 8.291 0.000 . 1 . . . . A 17 GLU H . 34822 1 77 . 1 . 1 17 17 GLU HA H 1 3.791 0.000 . 1 . . . . A 17 GLU HA . 34822 1 78 . 1 . 1 17 17 GLU C C 13 178.108 0.000 . 1 . . . . A 17 GLU C . 34822 1 79 . 1 . 1 17 17 GLU CA C 13 57.732 0.000 . 1 . . . . A 17 GLU CA . 34822 1 80 . 1 . 1 17 17 GLU CB C 13 29.740 0.000 . 1 . . . . A 17 GLU CB . 34822 1 81 . 1 . 1 17 17 GLU N N 15 117.483 0.000 . 1 . . . . A 17 GLU N . 34822 1 82 . 1 . 1 18 18 LEU H H 1 7.863 0.000 . 1 . . . . A 18 LEU H . 34822 1 83 . 1 . 1 18 18 LEU HA H 1 3.471 0.000 . 1 . . . . A 18 LEU HA . 34822 1 84 . 1 . 1 18 18 LEU C C 13 178.133 0.000 . 1 . . . . A 18 LEU C . 34822 1 85 . 1 . 1 18 18 LEU CA C 13 58.616 0.000 . 1 . . . . A 18 LEU CA . 34822 1 86 . 1 . 1 18 18 LEU CB C 13 39.984 0.000 . 1 . . . . A 18 LEU CB . 34822 1 87 . 1 . 1 18 18 LEU N N 15 121.350 0.000 . 1 . . . . A 18 LEU N . 34822 1 88 . 1 . 1 19 19 GLU H H 1 8.211 0.000 . 1 . . . . A 19 GLU H . 34822 1 89 . 1 . 1 19 19 GLU HA H 1 4.160 0.000 . 1 . . . . A 19 GLU HA . 34822 1 90 . 1 . 1 19 19 GLU C C 13 179.811 0.000 . 1 . . . . A 19 GLU C . 34822 1 91 . 1 . 1 19 19 GLU CA C 13 58.740 0.000 . 1 . . . . A 19 GLU CA . 34822 1 92 . 1 . 1 19 19 GLU CB C 13 28.651 0.000 . 1 . . . . A 19 GLU CB . 34822 1 93 . 1 . 1 19 19 GLU N N 15 115.455 0.000 . 1 . . . . A 19 GLU N . 34822 1 94 . 1 . 1 20 20 ARG H H 1 7.754 0.000 . 1 . . . . A 20 ARG H . 34822 1 95 . 1 . 1 20 20 ARG HA H 1 4.031 0.000 . 1 . . . . A 20 ARG HA . 34822 1 96 . 1 . 1 20 20 ARG C C 13 178.689 0.000 . 1 . . . . A 20 ARG C . 34822 1 97 . 1 . 1 20 20 ARG CA C 13 59.645 0.000 . 1 . . . . A 20 ARG CA . 34822 1 98 . 1 . 1 20 20 ARG CB C 13 29.236 0.000 . 1 . . . . A 20 ARG CB . 34822 1 99 . 1 . 1 20 20 ARG N N 15 122.142 0.000 . 1 . . . . A 20 ARG N . 34822 1 100 . 1 . 1 21 21 VAL CA C 13 66.845 0.000 . 1 . . . . A 21 VAL CA . 34822 1 101 . 1 . 1 21 21 VAL CB C 13 31.660 0.000 . 1 . . . . A 21 VAL CB . 34822 1 102 . 1 . 1 22 22 PHE H H 1 8.860 0.000 . 1 . . . . A 22 PHE H . 34822 1 103 . 1 . 1 22 22 PHE HA H 1 4.419 0.000 . 1 . . . . A 22 PHE HA . 34822 1 104 . 1 . 1 22 22 PHE C C 13 175.555 0.000 . 1 . . . . A 22 PHE C . 34822 1 105 . 1 . 1 22 22 PHE CA C 13 61.126 0.000 . 1 . . . . A 22 PHE CA . 34822 1 106 . 1 . 1 22 22 PHE CB C 13 38.993 0.000 . 1 . . . . A 22 PHE CB . 34822 1 107 . 1 . 1 22 22 PHE N N 15 122.046 0.000 . 1 . . . . A 22 PHE N . 34822 1 108 . 1 . 1 23 23 ALA H H 1 7.778 0.000 . 1 . . . . A 23 ALA H . 34822 1 109 . 1 . 1 23 23 ALA HA H 1 4.098 0.000 . 1 . . . . A 23 ALA HA . 34822 1 110 . 1 . 1 23 23 ALA C C 13 179.243 0.000 . 1 . . . . A 23 ALA C . 34822 1 111 . 1 . 1 23 23 ALA CA C 13 53.885 0.000 . 1 . . . . A 23 ALA CA . 34822 1 112 . 1 . 1 23 23 ALA CB C 13 17.766 0.000 . 1 . . . . A 23 ALA CB . 34822 1 113 . 1 . 1 23 23 ALA N N 15 115.889 0.000 . 1 . . . . A 23 ALA N . 34822 1 114 . 1 . 1 24 24 GLU H H 1 7.726 0.000 . 1 . . . . A 24 GLU H . 34822 1 115 . 1 . 1 24 24 GLU HA H 1 4.305 0.000 . 1 . . . . A 24 GLU HA . 34822 1 116 . 1 . 1 24 24 GLU C C 13 176.986 0.000 . 1 . . . . A 24 GLU C . 34822 1 117 . 1 . 1 24 24 GLU CA C 13 58.029 0.000 . 1 . . . . A 24 GLU CA . 34822 1 118 . 1 . 1 24 24 GLU CB C 13 29.496 0.000 . 1 . . . . A 24 GLU CB . 34822 1 119 . 1 . 1 24 24 GLU N N 15 118.086 0.000 . 1 . . . . A 24 GLU N . 34822 1 120 . 1 . 1 25 25 THR H H 1 8.945 0.000 . 1 . . . . A 25 THR H . 34822 1 121 . 1 . 1 25 25 THR HA H 1 4.312 0.000 . 1 . . . . A 25 THR HA . 34822 1 122 . 1 . 1 25 25 THR C C 13 172.636 0.000 . 1 . . . . A 25 THR C . 34822 1 123 . 1 . 1 25 25 THR CA C 13 61.439 0.000 . 1 . . . . A 25 THR CA . 34822 1 124 . 1 . 1 25 25 THR CB C 13 69.922 0.000 . 1 . . . . A 25 THR CB . 34822 1 125 . 1 . 1 25 25 THR N N 15 115.614 0.000 . 1 . . . . A 25 THR N . 34822 1 126 . 1 . 1 26 26 HIS H H 1 8.467 0.000 . 1 . . . . A 26 HIS H . 34822 1 127 . 1 . 1 26 26 HIS HA H 1 4.730 0.000 . 1 . . . . A 26 HIS HA . 34822 1 128 . 1 . 1 26 26 HIS C C 13 17.284 0.000 . 1 . . . . A 26 HIS C . 34822 1 129 . 1 . 1 26 26 HIS CA C 13 54.379 0.000 . 1 . . . . A 26 HIS CA . 34822 1 130 . 1 . 1 26 26 HIS CB C 13 29.740 0.000 . 1 . . . . A 26 HIS CB . 34822 1 131 . 1 . 1 26 26 HIS N N 15 122.221 0.000 . 1 . . . . A 26 HIS N . 34822 1 132 . 1 . 1 27 27 TYR H H 1 8.185 0.000 . 1 . . . . A 27 TYR H . 34822 1 133 . 1 . 1 27 27 TYR CA C 13 55.201 0.000 . 1 . . . . A 27 TYR CA . 34822 1 134 . 1 . 1 27 27 TYR N N 15 115.373 0.000 . 1 . . . . A 27 TYR N . 34822 1 135 . 1 . 1 28 28 PRO C C 13 175.135 0.000 . 1 . . . . A 28 PRO C . 34822 1 136 . 1 . 1 28 28 PRO CA C 13 62.237 0.000 . 1 . . . . A 28 PRO CA . 34822 1 137 . 1 . 1 28 28 PRO CB C 13 32.999 0.000 . 1 . . . . A 28 PRO CB . 34822 1 138 . 1 . 1 29 29 ASP H H 1 8.678 0.000 . 1 . . . . A 29 ASP H . 34822 1 139 . 1 . 1 29 29 ASP HA H 1 4.505 0.000 . 1 . . . . A 29 ASP HA . 34822 1 140 . 1 . 1 29 29 ASP C C 13 176.196 0.000 . 1 . . . . A 29 ASP C . 34822 1 141 . 1 . 1 29 29 ASP CA C 13 52.774 0.000 . 1 . . . . A 29 ASP CA . 34822 1 142 . 1 . 1 29 29 ASP CB C 13 41.110 0.000 . 1 . . . . A 29 ASP CB . 34822 1 143 . 1 . 1 29 29 ASP N N 15 123.854 0.000 . 1 . . . . A 29 ASP N . 34822 1 144 . 1 . 1 30 30 ILE H H 1 8.508 0.000 . 1 . . . . A 30 ILE H . 34822 1 145 . 1 . 1 30 30 ILE HA H 1 3.951 0.000 . 1 . . . . A 30 ILE HA . 34822 1 146 . 1 . 1 30 30 ILE C C 13 178.196 0.000 . 1 . . . . A 30 ILE C . 34822 1 147 . 1 . 1 30 30 ILE CA C 13 62.129 0.000 . 1 . . . . A 30 ILE CA . 34822 1 148 . 1 . 1 30 30 ILE CB C 13 37.768 0.000 . 1 . . . . A 30 ILE CB . 34822 1 149 . 1 . 1 30 30 ILE N N 15 118.339 0.000 . 1 . . . . A 30 ILE N . 34822 1 150 . 1 . 1 31 31 TYR H H 1 6.950 0.000 . 1 . . . . A 31 TYR H . 34822 1 151 . 1 . 1 31 31 TYR HA H 1 4.480 0.000 . 1 . . . . A 31 TYR HA . 34822 1 152 . 1 . 1 31 31 TYR C C 13 177.935 0.000 . 1 . . . . A 31 TYR C . 34822 1 153 . 1 . 1 31 31 TYR CA C 13 60.468 0.000 . 1 . . . . A 31 TYR CA . 34822 1 154 . 1 . 1 31 31 TYR CB C 13 36.952 0.000 . 1 . . . . A 31 TYR CB . 34822 1 155 . 1 . 1 31 31 TYR N N 15 121.603 0.000 . 1 . . . . A 31 TYR N . 34822 1 156 . 1 . 1 32 32 THR H H 1 8.446 0.000 . 1 . . . . A 32 THR H . 34822 1 157 . 1 . 1 32 32 THR HA H 1 3.871 0.000 . 1 . . . . A 32 THR HA . 34822 1 158 . 1 . 1 32 32 THR C C 13 177.269 0.000 . 1 . . . . A 32 THR C . 34822 1 159 . 1 . 1 32 32 THR CA C 13 64.742 0.000 . 1 . . . . A 32 THR CA . 34822 1 160 . 1 . 1 32 32 THR CB C 13 67.421 0.000 . 1 . . . . A 32 THR CB . 34822 1 161 . 1 . 1 32 32 THR N N 15 118.706 0.000 . 1 . . . . A 32 THR N . 34822 1 162 . 1 . 1 33 33 ARG H H 1 8.618 0.000 . 1 . . . . A 33 ARG H . 34822 1 163 . 1 . 1 33 33 ARG HA H 1 3.800 0.000 . 1 . . . . A 33 ARG HA . 34822 1 164 . 1 . 1 33 33 ARG C C 13 177.935 0.000 . 1 . . . . A 33 ARG C . 34822 1 165 . 1 . 1 33 33 ARG CA C 13 60.290 0.000 . 1 . . . . A 33 ARG CA . 34822 1 166 . 1 . 1 33 33 ARG CB C 13 30.812 0.000 . 1 . . . . A 33 ARG CB . 34822 1 167 . 1 . 1 33 33 ARG N N 15 119.892 0.000 . 1 . . . . A 33 ARG N . 34822 1 168 . 1 . 1 34 34 GLU H H 1 8.722 0.000 . 1 . . . . A 34 GLU H . 34822 1 169 . 1 . 1 34 34 GLU HA H 1 3.924 0.000 . 1 . . . . A 34 GLU HA . 34822 1 170 . 1 . 1 34 34 GLU C C 13 178.972 0.000 . 1 . . . . A 34 GLU C . 34822 1 171 . 1 . 1 34 34 GLU CA C 13 59.768 0.000 . 1 . . . . A 34 GLU CA . 34822 1 172 . 1 . 1 34 34 GLU CB C 13 29.876 0.000 . 1 . . . . A 34 GLU CB . 34822 1 173 . 1 . 1 34 34 GLU N N 15 119.195 0.000 . 1 . . . . A 34 GLU N . 34822 1 174 . 1 . 1 35 35 GLU H H 1 8.059 0.000 . 1 . . . . A 35 GLU H . 34822 1 175 . 1 . 1 35 35 GLU HA H 1 3.884 0.000 . 1 . . . . A 35 GLU HA . 34822 1 176 . 1 . 1 35 35 GLU C C 13 180.329 0.000 . 1 . . . . A 35 GLU C . 34822 1 177 . 1 . 1 35 35 GLU CA C 13 59.316 0.000 . 1 . . . . A 35 GLU CA . 34822 1 178 . 1 . 1 35 35 GLU CB C 13 29.740 0.000 . 1 . . . . A 35 GLU CB . 34822 1 179 . 1 . 1 35 35 GLU N N 15 120.289 0.000 . 1 . . . . A 35 GLU N . 34822 1 180 . 1 . 1 36 36 LEU H H 1 8.043 0.000 . 1 . . . . A 36 LEU H . 34822 1 181 . 1 . 1 36 36 LEU HA H 1 4.031 0.000 . 1 . . . . A 36 LEU HA . 34822 1 182 . 1 . 1 36 36 LEU C C 13 177.590 0.000 . 1 . . . . A 36 LEU C . 34822 1 183 . 1 . 1 36 36 LEU CA C 13 57.670 0.000 . 1 . . . . A 36 LEU CA . 34822 1 184 . 1 . 1 36 36 LEU CB C 13 42.777 0.000 . 1 . . . . A 36 LEU CB . 34822 1 185 . 1 . 1 36 36 LEU N N 15 121.001 0.000 . 1 . . . . A 36 LEU N . 34822 1 186 . 1 . 1 37 37 ALA H H 1 8.379 0.000 . 1 . . . . A 37 ALA H . 34822 1 187 . 1 . 1 37 37 ALA HA H 1 3.964 0.000 . 1 . . . . A 37 ALA HA . 34822 1 188 . 1 . 1 37 37 ALA C C 13 179.379 0.000 . 1 . . . . A 37 ALA C . 34822 1 189 . 1 . 1 37 37 ALA CA C 13 55.777 0.000 . 1 . . . . A 37 ALA CA . 34822 1 190 . 1 . 1 37 37 ALA CB C 13 17.221 0.000 . 1 . . . . A 37 ALA CB . 34822 1 191 . 1 . 1 37 37 ALA N N 15 119.760 0.000 . 1 . . . . A 37 ALA N . 34822 1 192 . 1 . 1 38 38 LEU H H 1 7.603 0.000 . 1 . . . . A 38 LEU H . 34822 1 193 . 1 . 1 38 38 LEU HA H 1 4.205 0.000 . 1 . . . . A 38 LEU HA . 34822 1 194 . 1 . 1 38 38 LEU C C 13 179.885 0.000 . 1 . . . . A 38 LEU C . 34822 1 195 . 1 . 1 38 38 LEU CA C 13 57.135 0.000 . 1 . . . . A 38 LEU CA . 34822 1 196 . 1 . 1 38 38 LEU CB C 13 42.395 0.000 . 1 . . . . A 38 LEU CB . 34822 1 197 . 1 . 1 38 38 LEU N N 15 115.487 0.000 . 1 . . . . A 38 LEU N . 34822 1 198 . 1 . 1 39 39 LYS H H 1 7.861 0.000 . 1 . . . . A 39 LYS H . 34822 1 199 . 1 . 1 39 39 LYS HA H 1 4.130 0.000 . 1 . . . . A 39 LYS HA . 34822 1 200 . 1 . 1 39 39 LYS C C 13 179.256 0.000 . 1 . . . . A 39 LYS C . 34822 1 201 . 1 . 1 39 39 LYS CA C 13 59.110 0.000 . 1 . . . . A 39 LYS CA . 34822 1 202 . 1 . 1 39 39 LYS CB C 13 32.468 0.000 . 1 . . . . A 39 LYS CB . 34822 1 203 . 1 . 1 39 39 LYS N N 15 119.331 0.000 . 1 . . . . A 39 LYS N . 34822 1 204 . 1 . 1 40 40 ILE H H 1 7.872 0.000 . 1 . . . . A 40 ILE H . 34822 1 205 . 1 . 1 40 40 ILE HA H 1 3.978 0.000 . 1 . . . . A 40 ILE HA . 34822 1 206 . 1 . 1 40 40 ILE C C 13 178.034 0.000 . 1 . . . . A 40 ILE C . 34822 1 207 . 1 . 1 40 40 ILE CA C 13 62.968 0.000 . 1 . . . . A 40 ILE CA . 34822 1 208 . 1 . 1 40 40 ILE CB C 13 38.773 0.000 . 1 . . . . A 40 ILE CB . 34822 1 209 . 1 . 1 40 40 ILE N N 15 119.517 0.000 . 1 . . . . A 40 ILE N . 34822 1 210 . 1 . 1 41 41 ASP H H 1 8.422 0.000 . 1 . . . . A 41 ASP H . 34822 1 211 . 1 . 1 41 41 ASP HA H 1 4.277 0.000 . 1 . . . . A 41 ASP HA . 34822 1 212 . 1 . 1 41 41 ASP C C 13 177.465 0.000 . 1 . . . . A 41 ASP C . 34822 1 213 . 1 . 1 41 41 ASP CA C 13 55.480 0.000 . 1 . . . . A 41 ASP CA . 34822 1 214 . 1 . 1 41 41 ASP CB C 13 40.325 0.000 . 1 . . . . A 41 ASP CB . 34822 1 215 . 1 . 1 41 41 ASP N N 15 119.035 0.000 . 1 . . . . A 41 ASP N . 34822 1 216 . 1 . 1 42 42 LEU H H 1 7.040 0.000 . 1 . . . . A 42 LEU H . 34822 1 217 . 1 . 1 42 42 LEU HA H 1 4.458 0.000 . 1 . . . . A 42 LEU HA . 34822 1 218 . 1 . 1 42 42 LEU C C 13 177.145 0.000 . 1 . . . . A 42 LEU C . 34822 1 219 . 1 . 1 42 42 LEU CA C 13 52.876 0.000 . 1 . . . . A 42 LEU CA . 34822 1 220 . 1 . 1 42 42 LEU CB C 13 42.714 0.000 . 1 . . . . A 42 LEU CB . 34822 1 221 . 1 . 1 42 42 LEU N N 15 118.086 0.000 . 1 . . . . A 42 LEU N . 34822 1 222 . 1 . 1 43 43 THR H H 1 7.964 0.000 . 1 . . . . A 43 THR H . 34822 1 223 . 1 . 1 43 43 THR HA H 1 4.804 0.000 . 1 . . . . A 43 THR HA . 34822 1 224 . 1 . 1 43 43 THR C C 13 173.949 0.000 . 1 . . . . A 43 THR C . 34822 1 225 . 1 . 1 43 43 THR CA C 13 61.600 0.000 . 1 . . . . A 43 THR CA . 34822 1 226 . 1 . 1 43 43 THR CB C 13 70.959 0.000 . 1 . . . . A 43 THR CB . 34822 1 227 . 1 . 1 43 43 THR N N 15 117.198 0.000 . 1 . . . . A 43 THR N . 34822 1 228 . 1 . 1 44 44 GLU H H 1 9.369 0.000 . 1 . . . . A 44 GLU H . 34822 1 229 . 1 . 1 44 44 GLU HA H 1 4.350 0.000 . 1 . . . . A 44 GLU HA . 34822 1 230 . 1 . 1 44 44 GLU C C 13 175.874 0.000 . 1 . . . . A 44 GLU C . 34822 1 231 . 1 . 1 44 44 GLU CA C 13 56.085 0.000 . 1 . . . . A 44 GLU CA . 34822 1 232 . 1 . 1 44 44 GLU CB C 13 31.243 0.000 . 1 . . . . A 44 GLU CB . 34822 1 233 . 1 . 1 44 44 GLU N N 15 124.210 0.000 . 1 . . . . A 44 GLU N . 34822 1 234 . 1 . 1 45 45 ALA H H 1 8.339 0.000 . 1 . . . . A 45 ALA H . 34822 1 235 . 1 . 1 45 45 ALA HA H 1 3.970 0.000 . 1 . . . . A 45 ALA HA . 34822 1 236 . 1 . 1 45 45 ALA C C 13 180.798 0.000 . 1 . . . . A 45 ALA C . 34822 1 237 . 1 . 1 45 45 ALA CA C 13 54.164 0.000 . 1 . . . . A 45 ALA CA . 34822 1 238 . 1 . 1 45 45 ALA CB C 13 18.582 0.000 . 1 . . . . A 45 ALA CB . 34822 1 239 . 1 . 1 45 45 ALA N N 15 119.756 0.000 . 1 . . . . A 45 ALA N . 34822 1 240 . 1 . 1 46 46 ARG H H 1 7.626 0.000 . 1 . . . . A 46 ARG H . 34822 1 241 . 1 . 1 46 46 ARG HA H 1 4.058 0.000 . 1 . . . . A 46 ARG HA . 34822 1 242 . 1 . 1 46 46 ARG C C 13 179.663 0.000 . 1 . . . . A 46 ARG C . 34822 1 243 . 1 . 1 46 46 ARG CA C 13 58.822 0.000 . 1 . . . . A 46 ARG CA . 34822 1 244 . 1 . 1 46 46 ARG CB C 13 30.284 0.000 . 1 . . . . A 46 ARG CB . 34822 1 245 . 1 . 1 46 46 ARG N N 15 117.248 0.000 . 1 . . . . A 46 ARG N . 34822 1 246 . 1 . 1 47 47 VAL H H 1 8.097 0.000 . 1 . . . . A 47 VAL H . 34822 1 247 . 1 . 1 47 47 VAL HA H 1 3.664 0.000 . 1 . . . . A 47 VAL HA . 34822 1 248 . 1 . 1 47 47 VAL C C 13 177.479 0.000 . 1 . . . . A 47 VAL C . 34822 1 249 . 1 . 1 47 47 VAL CA C 13 65.297 0.000 . 1 . . . . A 47 VAL CA . 34822 1 250 . 1 . 1 47 47 VAL CB C 13 31.895 0.000 . 1 . . . . A 47 VAL CB . 34822 1 251 . 1 . 1 47 47 VAL N N 15 120.843 0.000 . 1 . . . . A 47 VAL N . 34822 1 252 . 1 . 1 48 48 GLN H H 1 8.844 0.000 . 1 . . . . A 48 GLN H . 34822 1 253 . 1 . 1 48 48 GLN HA H 1 3.670 0.000 . 1 . . . . A 48 GLN HA . 34822 1 254 . 1 . 1 48 48 GLN C C 13 178.589 0.000 . 1 . . . . A 48 GLN C . 34822 1 255 . 1 . 1 48 48 GLN CA C 13 57.809 0.000 . 1 . . . . A 48 GLN CA . 34822 1 256 . 1 . 1 48 48 GLN CB C 13 28.651 0.000 . 1 . . . . A 48 GLN CB . 34822 1 257 . 1 . 1 48 48 GLN N N 15 120.191 0.000 . 1 . . . . A 48 GLN N . 34822 1 258 . 1 . 1 49 49 VAL H H 1 7.922 0.000 . 1 . . . . A 49 VAL H . 34822 1 259 . 1 . 1 49 49 VAL HA H 1 3.777 0.000 . 1 . . . . A 49 VAL HA . 34822 1 260 . 1 . 1 49 49 VAL C C 13 177.812 0.000 . 1 . . . . A 49 VAL C . 34822 1 261 . 1 . 1 49 49 VAL CA C 13 66.476 0.000 . 1 . . . . A 49 VAL CA . 34822 1 262 . 1 . 1 49 49 VAL CB C 13 32.196 0.000 . 1 . . . . A 49 VAL CB . 34822 1 263 . 1 . 1 49 49 VAL N N 15 119.226 0.000 . 1 . . . . A 49 VAL N . 34822 1 264 . 1 . 1 50 50 TRP H H 1 8.215 0.000 . 1 . . . . A 50 TRP H . 34822 1 265 . 1 . 1 50 50 TRP HA H 1 4.060 0.000 . 1 . . . . A 50 TRP HA . 34822 1 266 . 1 . 1 50 50 TRP C C 13 179.650 0.000 . 1 . . . . A 50 TRP C . 34822 1 267 . 1 . 1 50 50 TRP CA C 13 61.244 0.000 . 1 . . . . A 50 TRP CA . 34822 1 268 . 1 . 1 50 50 TRP CB C 13 28.356 0.000 . 1 . . . . A 50 TRP CB . 34822 1 269 . 1 . 1 50 50 TRP N N 15 121.191 0.000 . 1 . . . . A 50 TRP N . 34822 1 270 . 1 . 1 51 51 PHE H H 1 8.780 0.000 . 1 . . . . A 51 PHE H . 34822 1 271 . 1 . 1 51 51 PHE HA H 1 3.970 0.000 . 1 . . . . A 51 PHE HA . 34822 1 272 . 1 . 1 51 51 PHE C C 13 177.898 0.000 . 1 . . . . A 51 PHE C . 34822 1 273 . 1 . 1 51 51 PHE CB C 13 38.238 0.000 . 1 . . . . A 51 PHE CB . 34822 1 274 . 1 . 1 51 51 PHE N N 15 118.402 0.000 . 1 . . . . A 51 PHE N . 34822 1 275 . 1 . 1 52 52 GLN H H 1 8.438 0.000 . 1 . . . . A 52 GLN H . 34822 1 276 . 1 . 1 52 52 GLN HA H 1 3.791 0.000 . 1 . . . . A 52 GLN HA . 34822 1 277 . 1 . 1 52 52 GLN C C 13 179.342 0.000 . 1 . . . . A 52 GLN C . 34822 1 278 . 1 . 1 52 52 GLN CA C 13 59.521 0.000 . 1 . . . . A 52 GLN CA . 34822 1 279 . 1 . 1 52 52 GLN CB C 13 28.274 0.000 . 1 . . . . A 52 GLN CB . 34822 1 280 . 1 . 1 52 52 GLN N N 15 118.941 0.000 . 1 . . . . A 52 GLN N . 34822 1 281 . 1 . 1 53 53 ASN H H 1 8.261 0.000 . 1 . . . . A 53 ASN H . 34822 1 282 . 1 . 1 53 53 ASN HA H 1 4.205 0.000 . 1 . . . . A 53 ASN HA . 34822 1 283 . 1 . 1 53 53 ASN C C 13 177.171 0.000 . 1 . . . . A 53 ASN C . 34822 1 284 . 1 . 1 53 53 ASN CA C 13 55.366 0.000 . 1 . . . . A 53 ASN CA . 34822 1 285 . 1 . 1 53 53 ASN CB C 13 37.904 0.000 . 1 . . . . A 53 ASN CB . 34822 1 286 . 1 . 1 53 53 ASN N N 15 118.529 0.000 . 1 . . . . A 53 ASN N . 34822 1 287 . 1 . 1 54 54 ARG H H 1 8.276 0.000 . 1 . . . . A 54 ARG H . 34822 1 288 . 1 . 1 54 54 ARG HA H 1 4.136 0.000 . 1 . . . . A 54 ARG HA . 34822 1 289 . 1 . 1 54 54 ARG C C 13 179.367 0.000 . 1 . . . . A 54 ARG C . 34822 1 290 . 1 . 1 54 54 ARG CA C 13 59.271 0.000 . 1 . . . . A 54 ARG CA . 34822 1 291 . 1 . 1 54 54 ARG CB C 13 28.515 0.000 . 1 . . . . A 54 ARG CB . 34822 1 292 . 1 . 1 54 54 ARG N N 15 123.707 0.000 . 1 . . . . A 54 ARG N . 34822 1 293 . 1 . 1 55 55 ARG H H 1 8.059 0.000 . 1 . . . . A 55 ARG H . 34822 1 294 . 1 . 1 55 55 ARG HA H 1 4.120 0.000 . 1 . . . . A 55 ARG HA . 34822 1 295 . 1 . 1 55 55 ARG C C 13 178.121 0.000 . 1 . . . . A 55 ARG C . 34822 1 296 . 1 . 1 55 55 ARG CA C 13 59.809 0.000 . 1 . . . . A 55 ARG CA . 34822 1 297 . 1 . 1 55 55 ARG CB C 13 30.509 0.000 . 1 . . . . A 55 ARG CB . 34822 1 298 . 1 . 1 55 55 ARG N N 15 117.612 0.000 . 1 . . . . A 55 ARG N . 34822 1 299 . 1 . 1 56 56 ALA H H 1 7.331 0.000 . 1 . . . . A 56 ALA H . 34822 1 300 . 1 . 1 56 56 ALA HA H 1 4.058 0.000 . 1 . . . . A 56 ALA HA . 34822 1 301 . 1 . 1 56 56 ALA C C 13 179.157 0.000 . 1 . . . . A 56 ALA C . 34822 1 302 . 1 . 1 56 56 ALA CA C 13 54.379 0.000 . 1 . . . . A 56 ALA CA . 34822 1 303 . 1 . 1 56 56 ALA CB C 13 18.174 0.000 . 1 . . . . A 56 ALA CB . 34822 1 304 . 1 . 1 56 56 ALA N N 15 121.159 0.000 . 1 . . . . A 56 ALA N . 34822 1 305 . 1 . 1 57 57 LYS H H 1 7.448 0.000 . 1 . . . . A 57 LYS H . 34822 1 306 . 1 . 1 57 57 LYS HA H 1 4.100 0.000 . 1 . . . . A 57 LYS HA . 34822 1 307 . 1 . 1 57 57 LYS C C 13 177.356 0.000 . 1 . . . . A 57 LYS C . 34822 1 308 . 1 . 1 57 57 LYS CA C 13 57.350 0.000 . 1 . . . . A 57 LYS CA . 34822 1 309 . 1 . 1 57 57 LYS CB C 13 32.461 0.000 . 1 . . . . A 57 LYS CB . 34822 1 310 . 1 . 1 57 57 LYS N N 15 117.341 0.000 . 1 . . . . A 57 LYS N . 34822 1 311 . 1 . 1 58 58 PHE H H 1 7.864 0.000 . 1 . . . . A 58 PHE H . 34822 1 312 . 1 . 1 58 58 PHE HA H 1 4.539 0.000 . 1 . . . . A 58 PHE HA . 34822 1 313 . 1 . 1 58 58 PHE C C 13 175.900 0.000 . 1 . . . . A 58 PHE C . 34822 1 314 . 1 . 1 58 58 PHE CA C 13 59.069 0.000 . 1 . . . . A 58 PHE CA . 34822 1 315 . 1 . 1 58 58 PHE CB C 13 39.265 0.000 . 1 . . . . A 58 PHE CB . 34822 1 316 . 1 . 1 58 58 PHE N N 15 120.019 0.000 . 1 . . . . A 58 PHE N . 34822 1 317 . 1 . 1 59 59 ARG H H 1 7.884 0.000 . 1 . . . . A 59 ARG H . 34822 1 318 . 1 . 1 59 59 ARG HA H 1 4.226 0.000 . 1 . . . . A 59 ARG HA . 34822 1 319 . 1 . 1 59 59 ARG C C 13 175.052 0.000 . 1 . . . . A 59 ARG C . 34822 1 320 . 1 . 1 59 59 ARG CA C 13 54.395 0.000 . 1 . . . . A 59 ARG CA . 34822 1 321 . 1 . 1 59 59 ARG CB C 13 31.829 0.000 . 1 . . . . A 59 ARG CB . 34822 1 322 . 1 . 1 59 59 ARG N N 15 120.272 0.000 . 1 . . . . A 59 ARG N . 34822 1 323 . 1 . 1 60 60 LYS H H 1 7.962 0.000 . 1 . . . . A 60 LYS H . 34822 1 324 . 1 . 1 60 60 LYS HA H 1 4.298 0.000 . 1 . . . . A 60 LYS HA . 34822 1 325 . 1 . 1 60 60 LYS C C 13 177.652 0.000 . 1 . . . . A 60 LYS C . 34822 1 326 . 1 . 1 60 60 LYS CA C 13 57.395 0.000 . 1 . . . . A 60 LYS CA . 34822 1 327 . 1 . 1 60 60 LYS CB C 13 31.781 0.000 . 1 . . . . A 60 LYS CB . 34822 1 328 . 1 . 1 60 60 LYS N N 15 121.951 0.000 . 1 . . . . A 60 LYS N . 34822 1 329 . 1 . 1 61 61 GLN H H 1 8.222 0.000 . 1 . . . . A 61 GLN H . 34822 1 330 . 1 . 1 61 61 GLN HA H 1 4.391 0.000 . 1 . . . . A 61 GLN HA . 34822 1 331 . 1 . 1 61 61 GLN C C 13 173.741 0.000 . 1 . . . . A 61 GLN C . 34822 1 332 . 1 . 1 61 61 GLN CA C 13 55.353 0.000 . 1 . . . . A 61 GLN CA . 34822 1 333 . 1 . 1 61 61 GLN CB C 13 30.639 0.000 . 1 . . . . A 61 GLN CB . 34822 1 334 . 1 . 1 61 61 GLN N N 15 121.260 0.000 . 1 . . . . A 61 GLN N . 34822 1 335 . 1 . 1 62 62 GLU H H 1 8.308 0.000 . 1 . . . . A 62 GLU H . 34822 1 336 . 1 . 1 62 62 GLU HA H 1 4.524 0.000 . 1 . . . . A 62 GLU HA . 34822 1 337 . 1 . 1 62 62 GLU C C 13 175.567 0.000 . 1 . . . . A 62 GLU C . 34822 1 338 . 1 . 1 62 62 GLU CA C 13 55.829 0.000 . 1 . . . . A 62 GLU CA . 34822 1 339 . 1 . 1 62 62 GLU CB C 13 32.870 0.000 . 1 . . . . A 62 GLU CB . 34822 1 340 . 1 . 1 62 62 GLU N N 15 121.811 0.000 . 1 . . . . A 62 GLU N . 34822 1 341 . 1 . 1 63 63 ARG H H 1 7.846 0.000 . 1 . . . . A 63 ARG H . 34822 1 342 . 1 . 1 63 63 ARG HA H 1 4.398 0.000 . 1 . . . . A 63 ARG HA . 34822 1 343 . 1 . 1 63 63 ARG C C 13 176.160 0.000 . 1 . . . . A 63 ARG C . 34822 1 344 . 1 . 1 63 63 ARG CA C 13 55.382 0.000 . 1 . . . . A 63 ARG CA . 34822 1 345 . 1 . 1 63 63 ARG CB C 13 32.020 0.000 . 1 . . . . A 63 ARG CB . 34822 1 346 . 1 . 1 63 63 ARG N N 15 126.483 0.000 . 1 . . . . A 63 ARG N . 34822 1 stop_ save_