################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17761 _Assigned_chem_shift_list.ID 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 $chemical_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 '3D HNCACB' . . . 17761 1 2 '3D CBCA(CO)NH' . . . 17761 1 3 '2D 1H-15N HSQC' . . . 17761 1 4 '3D HNCO' . . . 17761 1 5 '3D 1H-15N TOCSY' . . . 17761 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET C C 13 172.34 0.20 . 1 . . . . 1 MET C . 17761 1 2 . 1 1 1 1 MET CA C 13 55.22 0.20 . 1 . . . . 1 MET CA . 17761 1 3 . 1 1 1 1 MET CB C 13 33.22 0.20 . 1 . . . . 1 MET CB . 17761 1 4 . 1 1 2 2 LYS H H 1 8.95 0.03 . 1 . . . . 2 LYS H . 17761 1 5 . 1 1 2 2 LYS HA H 1 4.43 0.03 . 1 . . . . 2 LYS HA . 17761 1 6 . 1 1 2 2 LYS C C 13 175.93 0.20 . 1 . . . . 2 LYS C . 17761 1 7 . 1 1 2 2 LYS CA C 13 56.52 0.20 . 1 . . . . 2 LYS CA . 17761 1 8 . 1 1 2 2 LYS CB C 13 33.54 0.20 . 1 . . . . 2 LYS CB . 17761 1 9 . 1 1 2 2 LYS N N 15 125.65 0.20 . 1 . . . . 2 LYS N . 17761 1 10 . 1 1 3 3 VAL H H 1 8.55 0.03 . 1 . . . . 3 VAL H . 17761 1 11 . 1 1 3 3 VAL HA H 1 4.04 0.03 . 1 . . . . 3 VAL HA . 17761 1 12 . 1 1 3 3 VAL C C 13 175.68 0.20 . 1 . . . . 3 VAL C . 17761 1 13 . 1 1 3 3 VAL CA C 13 62.54 0.20 . 1 . . . . 3 VAL CA . 17761 1 14 . 1 1 3 3 VAL CB C 13 32.99 0.20 . 1 . . . . 3 VAL CB . 17761 1 15 . 1 1 3 3 VAL N N 15 124.47 0.20 . 1 . . . . 3 VAL N . 17761 1 16 . 1 1 4 4 ILE H H 1 8.37 0.03 . 1 . . . . 4 ILE H . 17761 1 17 . 1 1 4 4 ILE HA H 1 4.17 0.03 . 1 . . . . 4 ILE HA . 17761 1 18 . 1 1 4 4 ILE C C 13 175.63 0.20 . 1 . . . . 4 ILE C . 17761 1 19 . 1 1 4 4 ILE CA C 13 60.50 0.20 . 1 . . . . 4 ILE CA . 17761 1 20 . 1 1 4 4 ILE CB C 13 39.04 0.20 . 1 . . . . 4 ILE CB . 17761 1 21 . 1 1 4 4 ILE N N 15 126.14 0.20 . 1 . . . . 4 ILE N . 17761 1 22 . 1 1 5 5 PHE H H 1 8.57 0.03 . 1 . . . . 5 PHE H . 17761 1 23 . 1 1 5 5 PHE HA H 1 4.70 0.03 . 1 . . . . 5 PHE HA . 17761 1 24 . 1 1 5 5 PHE C C 13 175.65 0.20 . 1 . . . . 5 PHE C . 17761 1 25 . 1 1 5 5 PHE CA C 13 57.40 0.20 . 1 . . . . 5 PHE CA . 17761 1 26 . 1 1 5 5 PHE CB C 13 39.78 0.20 . 1 . . . . 5 PHE CB . 17761 1 27 . 1 1 5 5 PHE N N 15 125.96 0.20 . 1 . . . . 5 PHE N . 17761 1 28 . 1 1 6 6 LEU H H 1 8.57 0.03 . 1 . . . . 6 LEU H . 17761 1 29 . 1 1 6 6 LEU HA H 1 4.39 0.03 . 1 . . . . 6 LEU HA . 17761 1 30 . 1 1 6 6 LEU C C 13 177.13 0.20 . 1 . . . . 6 LEU C . 17761 1 31 . 1 1 6 6 LEU CA C 13 54.95 0.20 . 1 . . . . 6 LEU CA . 17761 1 32 . 1 1 6 6 LEU CB C 13 42.75 0.20 . 1 . . . . 6 LEU CB . 17761 1 33 . 1 1 6 6 LEU N N 15 125.64 0.20 . 1 . . . . 6 LEU N . 17761 1 34 . 1 1 7 7 LYS H H 1 8.55 0.03 . 1 . . . . 7 LYS H . 17761 1 35 . 1 1 7 7 LYS HA H 1 4.27 0.03 . 1 . . . . 7 LYS HA . 17761 1 36 . 1 1 7 7 LYS C C 13 176.33 0.20 . 1 . . . . 7 LYS C . 17761 1 37 . 1 1 7 7 LYS CA C 13 56.53 0.20 . 1 . . . . 7 LYS CA . 17761 1 38 . 1 1 7 7 LYS CB C 13 33.61 0.20 . 1 . . . . 7 LYS CB . 17761 1 39 . 1 1 7 7 LYS N N 15 122.83 0.20 . 1 . . . . 7 LYS N . 17761 1 40 . 1 1 8 8 ASP H H 1 8.58 0.03 . 1 . . . . 8 ASP H . 17761 1 41 . 1 1 8 8 ASP HA H 1 4.66 0.03 . 1 . . . . 8 ASP HA . 17761 1 42 . 1 1 8 8 ASP C C 13 176.27 0.20 . 1 . . . . 8 ASP C . 17761 1 43 . 1 1 8 8 ASP CA C 13 54.06 0.20 . 1 . . . . 8 ASP CA . 17761 1 44 . 1 1 8 8 ASP CB C 13 41.23 0.20 . 1 . . . . 8 ASP CB . 17761 1 45 . 1 1 8 8 ASP N N 15 122.13 0.20 . 1 . . . . 8 ASP N . 17761 1 46 . 1 1 9 9 VAL H H 1 8.25 0.03 . 1 . . . . 9 VAL H . 17761 1 47 . 1 1 9 9 VAL HA H 1 4.15 0.03 . 1 . . . . 9 VAL HA . 17761 1 48 . 1 1 9 9 VAL C C 13 176.37 0.20 . 1 . . . . 9 VAL C . 17761 1 49 . 1 1 9 9 VAL CA C 13 62.40 0.20 . 1 . . . . 9 VAL CA . 17761 1 50 . 1 1 9 9 VAL CB C 13 32.78 0.20 . 1 . . . . 9 VAL CB . 17761 1 51 . 1 1 9 9 VAL N N 15 121.08 0.20 . 1 . . . . 9 VAL N . 17761 1 52 . 1 1 10 10 LYS H H 1 8.53 0.03 . 1 . . . . 10 LYS H . 17761 1 53 . 1 1 10 10 LYS HA H 1 4.32 0.03 . 1 . . . . 10 LYS HA . 17761 1 54 . 1 1 10 10 LYS C C 13 177.30 0.20 . 1 . . . . 10 LYS C . 17761 1 55 . 1 1 10 10 LYS CA C 13 56.59 0.20 . 1 . . . . 10 LYS CA . 17761 1 56 . 1 1 10 10 LYS CB C 13 33.32 0.20 . 1 . . . . 10 LYS CB . 17761 1 57 . 1 1 10 10 LYS N N 15 125.14 0.20 . 1 . . . . 10 LYS N . 17761 1 58 . 1 1 11 11 GLY H H 1 8.52 0.03 . 1 . . . . 11 GLY H . 17761 1 59 . 1 1 11 11 GLY HA2 H 1 4.00 0.03 . . . . . . 11 GLY HA2 . 17761 1 60 . 1 1 11 11 GLY C C 13 174.12 0.20 . 1 . . . . 11 GLY C . 17761 1 61 . 1 1 11 11 GLY CA C 13 45.34 0.20 . 1 . . . . 11 GLY CA . 17761 1 62 . 1 1 11 11 GLY N N 15 110.42 0.20 . 1 . . . . 11 GLY N . 17761 1 63 . 1 1 12 12 LYS H H 1 8.39 0.03 . 1 . . . . 12 LYS H . 17761 1 64 . 1 1 12 12 LYS HA H 1 4.37 0.03 . 1 . . . . 12 LYS HA . 17761 1 65 . 1 1 12 12 LYS C C 13 177.31 0.20 . 1 . . . . 12 LYS C . 17761 1 66 . 1 1 12 12 LYS CA C 13 56.38 0.20 . 1 . . . . 12 LYS CA . 17761 1 67 . 1 1 12 12 LYS CB C 13 33.67 0.20 . 1 . . . . 12 LYS CB . 17761 1 68 . 1 1 12 12 LYS N N 15 121.05 0.20 . 1 . . . . 12 LYS N . 17761 1 69 . 1 1 13 13 GLY H H 1 8.57 0.03 . 1 . . . . 13 GLY H . 17761 1 70 . 1 1 13 13 GLY HA2 H 1 4.00 0.03 . . . . . . 13 GLY HA2 . 17761 1 71 . 1 1 13 13 GLY C C 13 174.04 0.20 . 1 . . . . 13 GLY C . 17761 1 72 . 1 1 13 13 GLY CA C 13 45.08 0.20 . 1 . . . . 13 GLY CA . 17761 1 73 . 1 1 13 13 GLY N N 15 110.14 0.20 . 1 . . . . 13 GLY N . 17761 1 74 . 1 1 14 14 LYS H H 1 8.42 0.03 . 1 . . . . 14 LYS H . 17761 1 75 . 1 1 14 14 LYS HA H 1 4.35 0.03 . 1 . . . . 14 LYS HA . 17761 1 76 . 1 1 14 14 LYS C C 13 176.98 0.20 . 1 . . . . 14 LYS C . 17761 1 77 . 1 1 14 14 LYS CA C 13 56.41 0.20 . 1 . . . . 14 LYS CA . 17761 1 78 . 1 1 14 14 LYS CB C 13 33.73 0.20 . 1 . . . . 14 LYS CB . 17761 1 79 . 1 1 14 14 LYS N N 15 121.52 0.20 . 1 . . . . 14 LYS N . 17761 1 80 . 1 1 15 15 LYS H H 1 8.66 0.03 . 1 . . . . 15 LYS H . 17761 1 81 . 1 1 15 15 LYS HA H 1 4.30 0.03 . 1 . . . . 15 LYS HA . 17761 1 82 . 1 1 15 15 LYS C C 13 177.29 0.20 . 1 . . . . 15 LYS C . 17761 1 83 . 1 1 15 15 LYS CA C 13 56.88 0.20 . 1 . . . . 15 LYS CA . 17761 1 84 . 1 1 15 15 LYS CB C 13 33.41 0.20 . 1 . . . . 15 LYS CB . 17761 1 85 . 1 1 15 15 LYS N N 15 123.72 0.20 . 1 . . . . 15 LYS N . 17761 1 86 . 1 1 16 16 GLY H H 1 8.59 0.03 . 1 . . . . 16 GLY H . 17761 1 87 . 1 1 16 16 GLY HA2 H 1 3.98 0.03 . . . . . . 16 GLY HA2 . 17761 1 88 . 1 1 16 16 GLY C C 13 173.88 0.20 . 1 . . . . 16 GLY C . 17761 1 89 . 1 1 16 16 GLY CA C 13 45.28 0.20 . 1 . . . . 16 GLY CA . 17761 1 90 . 1 1 16 16 GLY N N 15 110.88 0.20 . 1 . . . . 16 GLY N . 17761 1 91 . 1 1 17 17 GLU H H 1 8.35 0.03 . 1 . . . . 17 GLU H . 17761 1 92 . 1 1 17 17 GLU HA H 1 4.31 0.03 . 1 . . . . 17 GLU HA . 17761 1 93 . 1 1 17 17 GLU C C 13 176.47 0.20 . 1 . . . . 17 GLU C . 17761 1 94 . 1 1 17 17 GLU CA C 13 56.18 0.20 . 1 . . . . 17 GLU CA . 17761 1 95 . 1 1 17 17 GLU CB C 13 30.09 0.20 . 1 . . . . 17 GLU CB . 17761 1 96 . 1 1 17 17 GLU N N 15 120.93 0.20 . 1 . . . . 17 GLU N . 17761 1 97 . 1 1 18 18 ILE H H 1 8.49 0.03 . 1 . . . . 18 ILE H . 17761 1 98 . 1 1 18 18 ILE HA H 1 4.18 0.03 . 1 . . . . 18 ILE HA . 17761 1 99 . 1 1 18 18 ILE C C 13 176.27 0.20 . 1 . . . . 18 ILE C . 17761 1 100 . 1 1 18 18 ILE CA C 13 61.06 0.20 . 1 . . . . 18 ILE CA . 17761 1 101 . 1 1 18 18 ILE CB C 13 38.64 0.20 . 1 . . . . 18 ILE CB . 17761 1 102 . 1 1 18 18 ILE N N 15 123.59 0.20 . 1 . . . . 18 ILE N . 17761 1 103 . 1 1 19 19 LYS H H 1 8.62 0.03 . 1 . . . . 19 LYS H . 17761 1 104 . 1 1 19 19 LYS HA H 1 4.39 0.03 . 1 . . . . 19 LYS HA . 17761 1 105 . 1 1 19 19 LYS C C 13 176.19 0.20 . 1 . . . . 19 LYS C . 17761 1 106 . 1 1 19 19 LYS CA C 13 56.18 0.20 . 1 . . . . 19 LYS CA . 17761 1 107 . 1 1 19 19 LYS CB C 13 33.70 0.20 . 1 . . . . 19 LYS CB . 17761 1 108 . 1 1 19 19 LYS N N 15 126.75 0.20 . 1 . . . . 19 LYS N . 17761 1 109 . 1 1 20 20 ASN H H 1 8.72 0.03 . 1 . . . . 20 ASN H . 17761 1 110 . 1 1 20 20 ASN HA H 1 4.78 0.03 . 1 . . . . 20 ASN HA . 17761 1 111 . 1 1 20 20 ASN C C 13 175.38 0.20 . 1 . . . . 20 ASN C . 17761 1 112 . 1 1 20 20 ASN CA C 13 53.38 0.20 . 1 . . . . 20 ASN CA . 17761 1 113 . 1 1 20 20 ASN CB C 13 39.06 0.20 . 1 . . . . 20 ASN CB . 17761 1 114 . 1 1 20 20 ASN N N 15 121.55 0.20 . 1 . . . . 20 ASN N . 17761 1 115 . 1 1 21 21 VAL H H 1 8.31 0.03 . 1 . . . . 21 VAL H . 17761 1 116 . 1 1 21 21 VAL HA H 1 4.14 0.03 . 1 . . . . 21 VAL HA . 17761 1 117 . 1 1 21 21 VAL C C 13 175.95 0.20 . 1 . . . . 21 VAL C . 17761 1 118 . 1 1 21 21 VAL CA C 13 62.43 0.20 . 1 . . . . 21 VAL CA . 17761 1 119 . 1 1 21 21 VAL CB C 13 33.09 0.20 . 1 . . . . 21 VAL CB . 17761 1 120 . 1 1 21 21 VAL N N 15 121.00 0.20 . 1 . . . . 21 VAL N . 17761 1 121 . 1 1 22 22 ALA H H 1 8.47 0.03 . 1 . . . . 22 ALA H . 17761 1 122 . 1 1 22 22 ALA HA H 1 4.32 0.03 . 1 . . . . 22 ALA HA . 17761 1 123 . 1 1 22 22 ALA C C 13 177.53 0.20 . 1 . . . . 22 ALA C . 17761 1 124 . 1 1 22 22 ALA CA C 13 52.67 0.20 . 1 . . . . 22 ALA CA . 17761 1 125 . 1 1 22 22 ALA CB C 13 19.35 0.20 . 1 . . . . 22 ALA CB . 17761 1 126 . 1 1 22 22 ALA N N 15 127.27 0.20 . 1 . . . . 22 ALA N . 17761 1 127 . 1 1 23 23 ASP H H 1 8.31 0.03 . 1 . . . . 23 ASP H . 17761 1 128 . 1 1 23 23 ASP HA H 1 4.61 0.03 . 1 . . . . 23 ASP HA . 17761 1 129 . 1 1 23 23 ASP C C 13 176.82 0.20 . 1 . . . . 23 ASP C . 17761 1 130 . 1 1 23 23 ASP CA C 13 54.48 0.20 . 1 . . . . 23 ASP CA . 17761 1 131 . 1 1 23 23 ASP CB C 13 41.23 0.20 . 1 . . . . 23 ASP CB . 17761 1 132 . 1 1 23 23 ASP N N 15 119.91 0.20 . 1 . . . . 23 ASP N . 17761 1 133 . 1 1 24 24 GLY H H 1 8.34 0.03 . 1 . . . . 24 GLY H . 17761 1 134 . 1 1 24 24 GLY HA2 H 1 3.89 0.03 . . . . . . 24 GLY HA2 . 17761 1 135 . 1 1 24 24 GLY C C 13 174.10 0.20 . 1 . . . . 24 GLY C . 17761 1 136 . 1 1 24 24 GLY CA C 13 45.48 0.20 . 1 . . . . 24 GLY CA . 17761 1 137 . 1 1 24 24 GLY N N 15 109.04 0.20 . 1 . . . . 24 GLY N . 17761 1 138 . 1 1 25 25 TYR H H 1 8.16 0.03 . 1 . . . . 25 TYR H . 17761 1 139 . 1 1 25 25 TYR HA H 1 4.55 0.03 . 1 . . . . 25 TYR HA . 17761 1 140 . 1 1 25 25 TYR C C 13 175.89 0.20 . 1 . . . . 25 TYR C . 17761 1 141 . 1 1 25 25 TYR CA C 13 58.27 0.20 . 1 . . . . 25 TYR CA . 17761 1 142 . 1 1 25 25 TYR CB C 13 38.97 0.20 . 1 . . . . 25 TYR CB . 17761 1 143 . 1 1 25 25 TYR N N 15 120.18 0.20 . 1 . . . . 25 TYR N . 17761 1 144 . 1 1 26 26 ALA H H 1 8.34 0.03 . 1 . . . . 26 ALA H . 17761 1 145 . 1 1 26 26 ALA HA H 1 4.28 0.03 . 1 . . . . 26 ALA HA . 17761 1 146 . 1 1 26 26 ALA C C 13 177.34 0.20 . 1 . . . . 26 ALA C . 17761 1 147 . 1 1 26 26 ALA CA C 13 52.66 0.20 . 1 . . . . 26 ALA CA . 17761 1 148 . 1 1 26 26 ALA CB C 13 19.45 0.20 . 1 . . . . 26 ALA CB . 17761 1 149 . 1 1 26 26 ALA N N 15 125.12 0.20 . 1 . . . . 26 ALA N . 17761 1 150 . 1 1 27 27 ASN H H 1 8.39 0.03 . 1 . . . . 27 ASN H . 17761 1 151 . 1 1 27 27 ASN HA H 1 4.64 0.03 . 1 . . . . 27 ASN HA . 17761 1 152 . 1 1 27 27 ASN C C 13 175.12 0.20 . 1 . . . . 27 ASN C . 17761 1 153 . 1 1 27 27 ASN CA C 13 53.45 0.20 . 1 . . . . 27 ASN CA . 17761 1 154 . 1 1 27 27 ASN CB C 13 38.90 0.20 . 1 . . . . 27 ASN CB . 17761 1 155 . 1 1 27 27 ASN N N 15 117.93 0.20 . 1 . . . . 27 ASN N . 17761 1 156 . 1 1 28 28 ASN H H 1 8.40 0.03 . 1 . . . . 28 ASN H . 17761 1 157 . 1 1 28 28 ASN HA H 1 4.69 0.03 . 1 . . . . 28 ASN HA . 17761 1 158 . 1 1 28 28 ASN C C 13 175.08 0.20 . 1 . . . . 28 ASN C . 17761 1 159 . 1 1 28 28 ASN CA C 13 53.49 0.20 . 1 . . . . 28 ASN CA . 17761 1 160 . 1 1 28 28 ASN CB C 13 38.81 0.20 . 1 . . . . 28 ASN CB . 17761 1 161 . 1 1 28 28 ASN N N 15 119.24 0.20 . 1 . . . . 28 ASN N . 17761 1 162 . 1 1 29 29 PHE H H 1 8.23 0.03 . 1 . . . . 29 PHE H . 17761 1 163 . 1 1 29 29 PHE HA H 1 4.54 0.03 . 1 . . . . 29 PHE HA . 17761 1 164 . 1 1 29 29 PHE C C 13 175.57 0.20 . 1 . . . . 29 PHE C . 17761 1 165 . 1 1 29 29 PHE CA C 13 58.13 0.20 . 1 . . . . 29 PHE CA . 17761 1 166 . 1 1 29 29 PHE CB C 13 39.57 0.20 . 1 . . . . 29 PHE CB . 17761 1 167 . 1 1 29 29 PHE N N 15 120.54 0.20 . 1 . . . . 29 PHE N . 17761 1 168 . 1 1 30 30 LEU H H 1 8.13 0.03 . 1 . . . . 30 LEU H . 17761 1 169 . 1 1 30 30 LEU HA H 1 4.30 0.03 . 1 . . . . 30 LEU HA . 17761 1 170 . 1 1 30 30 LEU C C 13 176.81 0.20 . 1 . . . . 30 LEU C . 17761 1 171 . 1 1 30 30 LEU CA C 13 55.13 0.20 . 1 . . . . 30 LEU CA . 17761 1 172 . 1 1 30 30 LEU CB C 13 42.68 0.20 . 1 . . . . 30 LEU CB . 17761 1 173 . 1 1 30 30 LEU N N 15 123.44 0.20 . 1 . . . . 30 LEU N . 17761 1 174 . 1 1 31 31 PHE H H 1 8.31 0.03 . 1 . . . . 31 PHE H . 17761 1 175 . 1 1 31 31 PHE HA H 1 4.60 0.03 . 1 . . . . 31 PHE HA . 17761 1 176 . 1 1 31 31 PHE C C 13 175.86 0.20 . 1 . . . . 31 PHE C . 17761 1 177 . 1 1 31 31 PHE CA C 13 57.87 0.20 . 1 . . . . 31 PHE CA . 17761 1 178 . 1 1 31 31 PHE CB C 13 39.78 0.20 . 1 . . . . 31 PHE CB . 17761 1 179 . 1 1 31 31 PHE N N 15 121.74 0.20 . 1 . . . . 31 PHE N . 17761 1 180 . 1 1 32 32 LYS H H 1 8.49 0.03 . 1 . . . . 32 LYS H . 17761 1 181 . 1 1 32 32 LYS HA H 1 4.29 0.03 . 1 . . . . 32 LYS HA . 17761 1 182 . 1 1 32 32 LYS C C 13 176.30 0.20 . 1 . . . . 32 LYS C . 17761 1 183 . 1 1 32 32 LYS CA C 13 56.59 0.20 . 1 . . . . 32 LYS CA . 17761 1 184 . 1 1 32 32 LYS CB C 13 33.31 0.20 . 1 . . . . 32 LYS CB . 17761 1 185 . 1 1 32 32 LYS N N 15 124.00 0.20 . 1 . . . . 32 LYS N . 17761 1 186 . 1 1 33 33 GLN H H 1 8.54 0.03 . 1 . . . . 33 GLN H . 17761 1 187 . 1 1 33 33 GLN HA H 1 4.30 0.03 . 1 . . . . 33 GLN HA . 17761 1 188 . 1 1 33 33 GLN C C 13 176.56 0.20 . 1 . . . . 33 GLN C . 17761 1 189 . 1 1 33 33 GLN CA C 13 56.35 0.20 . 1 . . . . 33 GLN CA . 17761 1 190 . 1 1 33 33 GLN CB C 13 29.75 0.20 . 1 . . . . 33 GLN CB . 17761 1 191 . 1 1 33 33 GLN N N 15 122.31 0.20 . 1 . . . . 33 GLN N . 17761 1 192 . 1 1 34 34 GLY H H 1 8.56 0.03 . 1 . . . . 34 GLY H . 17761 1 193 . 1 1 34 34 GLY HA2 H 1 3.99 0.03 . . . . . . 34 GLY HA2 . 17761 1 194 . 1 1 34 34 GLY C C 13 173.84 0.20 . 1 . . . . 34 GLY C . 17761 1 195 . 1 1 34 34 GLY CA C 13 45.31 0.20 . 1 . . . . 34 GLY CA . 17761 1 196 . 1 1 34 34 GLY N N 15 110.54 0.20 . 1 . . . . 34 GLY N . 17761 1 197 . 1 1 35 35 LEU H H 1 8.19 0.03 . 1 . . . . 35 LEU H . 17761 1 198 . 1 1 35 35 LEU HA H 1 4.39 0.03 . 1 . . . . 35 LEU HA . 17761 1 199 . 1 1 35 35 LEU C C 13 177.24 0.20 . 1 . . . . 35 LEU C . 17761 1 200 . 1 1 35 35 LEU CA C 13 55.00 0.20 . 1 . . . . 35 LEU CA . 17761 1 201 . 1 1 35 35 LEU CB C 13 42.96 0.20 . 1 . . . . 35 LEU CB . 17761 1 202 . 1 1 35 35 LEU N N 15 121.84 0.20 . 1 . . . . 35 LEU N . 17761 1 203 . 1 1 36 36 ALA H H 1 8.53 0.03 . 1 . . . . 36 ALA H . 17761 1 204 . 1 1 36 36 ALA HA H 1 4.39 0.03 . 1 . . . . 36 ALA HA . 17761 1 205 . 1 1 36 36 ALA C C 13 177.75 0.20 . 1 . . . . 36 ALA C . 17761 1 206 . 1 1 36 36 ALA CA C 13 52.50 0.20 . 1 . . . . 36 ALA CA . 17761 1 207 . 1 1 36 36 ALA CB C 13 19.18 0.20 . 1 . . . . 36 ALA CB . 17761 1 208 . 1 1 36 36 ALA N N 15 125.84 0.20 . 1 . . . . 36 ALA N . 17761 1 209 . 1 1 37 37 ILE H H 1 8.26 0.03 . 1 . . . . 37 ILE H . 17761 1 210 . 1 1 37 37 ILE HA H 1 4.15 0.03 . 1 . . . . 37 ILE HA . 17761 1 211 . 1 1 37 37 ILE C C 13 176.43 0.20 . 1 . . . . 37 ILE C . 17761 1 212 . 1 1 37 37 ILE CA C 13 61.29 0.20 . 1 . . . . 37 ILE CA . 17761 1 213 . 1 1 37 37 ILE CB C 13 38.86 0.20 . 1 . . . . 37 ILE CB . 17761 1 214 . 1 1 37 37 ILE N N 15 121.08 0.20 . 1 . . . . 37 ILE N . 17761 1 215 . 1 1 38 38 GLU H H 1 8.59 0.03 . 1 . . . . 38 GLU H . 17761 1 216 . 1 1 38 38 GLU HA H 1 4.33 0.03 . 1 . . . . 38 GLU HA . 17761 1 217 . 1 1 38 38 GLU C C 13 175.95 0.20 . 1 . . . . 38 GLU C . 17761 1 218 . 1 1 38 38 GLU CA C 13 56.13 0.20 . 1 . . . . 38 GLU CA . 17761 1 219 . 1 1 38 38 GLU CB C 13 30.22 0.20 . 1 . . . . 38 GLU CB . 17761 1 220 . 1 1 38 38 GLU N N 15 125.21 0.20 . 1 . . . . 38 GLU N . 17761 1 221 . 1 1 39 39 ALA H H 1 8.46 0.03 . 1 . . . . 39 ALA H . 17761 1 222 . 1 1 39 39 ALA HA H 1 4.39 0.03 . 1 . . . . 39 ALA HA . 17761 1 223 . 1 1 39 39 ALA C C 13 177.64 0.20 . 1 . . . . 39 ALA C . 17761 1 224 . 1 1 39 39 ALA CA C 13 52.49 0.20 . 1 . . . . 39 ALA CA . 17761 1 225 . 1 1 39 39 ALA CB C 13 19.50 0.20 . 1 . . . . 39 ALA CB . 17761 1 226 . 1 1 39 39 ALA N N 15 126.03 0.20 . 1 . . . . 39 ALA N . 17761 1 227 . 1 1 40 40 THR H H 1 8.32 0.03 . 1 . . . . 40 THR H . 17761 1 228 . 1 1 40 40 THR HA H 1 4.59 0.03 . 1 . . . . 40 THR HA . 17761 1 229 . 1 1 40 40 THR C C 13 173.01 0.20 . 1 . . . . 40 THR C . 17761 1 230 . 1 1 40 40 THR CA C 13 60.28 0.20 . 1 . . . . 40 THR CA . 17761 1 231 . 1 1 40 40 THR CB C 13 69.76 0.20 . 1 . . . . 40 THR CB . 17761 1 232 . 1 1 40 40 THR N N 15 116.30 0.20 . 1 . . . . 40 THR N . 17761 1 233 . 1 1 41 41 PRO C C 13 176.86 0.20 . 1 . . . . 41 PRO C . 17761 1 234 . 1 1 41 41 PRO CA C 13 63.31 0.20 . 1 . . . . 41 PRO CA . 17761 1 235 . 1 1 41 41 PRO CB C 13 32.46 0.20 . 1 . . . . 41 PRO CB . 17761 1 236 . 1 1 42 42 ALA H H 1 8.54 0.03 . 1 . . . . 42 ALA H . 17761 1 237 . 1 1 42 42 ALA HA H 1 4.23 0.03 . 1 . . . . 42 ALA HA . 17761 1 238 . 1 1 42 42 ALA C C 13 177.81 0.20 . 1 . . . . 42 ALA C . 17761 1 239 . 1 1 42 42 ALA CA C 13 53.05 0.20 . 1 . . . . 42 ALA CA . 17761 1 240 . 1 1 42 42 ALA CB C 13 19.32 0.20 . 1 . . . . 42 ALA CB . 17761 1 241 . 1 1 42 42 ALA N N 15 124.47 0.20 . 1 . . . . 42 ALA N . 17761 1 242 . 1 1 43 43 ASN H H 1 8.50 0.03 . 1 . . . . 43 ASN H . 17761 1 243 . 1 1 43 43 ASN HA H 1 4.70 0.03 . 1 . . . . 43 ASN HA . 17761 1 244 . 1 1 43 43 ASN C C 13 175.45 0.20 . 1 . . . . 43 ASN C . 17761 1 245 . 1 1 43 43 ASN CA C 13 53.31 0.20 . 1 . . . . 43 ASN CA . 17761 1 246 . 1 1 43 43 ASN CB C 13 38.60 0.20 . 1 . . . . 43 ASN CB . 17761 1 247 . 1 1 43 43 ASN N N 15 117.64 0.20 . 1 . . . . 43 ASN N . 17761 1 248 . 1 1 44 44 LEU H H 1 8.25 0.03 . 1 . . . . 44 LEU H . 17761 1 249 . 1 1 44 44 LEU HA H 1 4.31 0.03 . 1 . . . . 44 LEU HA . 17761 1 250 . 1 1 44 44 LEU C C 13 177.67 0.20 . 1 . . . . 44 LEU C . 17761 1 251 . 1 1 44 44 LEU CA C 13 55.66 0.20 . 1 . . . . 44 LEU CA . 17761 1 252 . 1 1 44 44 LEU CB C 13 42.43 0.20 . 1 . . . . 44 LEU CB . 17761 1 253 . 1 1 44 44 LEU N N 15 122.95 0.20 . 1 . . . . 44 LEU N . 17761 1 254 . 1 1 45 45 LYS H H 1 8.42 0.03 . 1 . . . . 45 LYS H . 17761 1 255 . 1 1 45 45 LYS HA H 1 4.23 0.03 . 1 . . . . 45 LYS HA . 17761 1 256 . 1 1 45 45 LYS C C 13 176.79 0.20 . 1 . . . . 45 LYS C . 17761 1 257 . 1 1 45 45 LYS CA C 13 57.10 0.20 . 1 . . . . 45 LYS CA . 17761 1 258 . 1 1 45 45 LYS CB C 13 33.20 0.20 . 1 . . . . 45 LYS CB . 17761 1 259 . 1 1 45 45 LYS N N 15 122.38 0.20 . 1 . . . . 45 LYS N . 17761 1 260 . 1 1 46 46 ALA H H 1 8.33 0.03 . 1 . . . . 46 ALA H . 17761 1 261 . 1 1 46 46 ALA HA H 1 4.28 0.03 . 1 . . . . 46 ALA HA . 17761 1 262 . 1 1 46 46 ALA C C 13 178.12 0.20 . 1 . . . . 46 ALA C . 17761 1 263 . 1 1 46 46 ALA CA C 13 52.79 0.20 . 1 . . . . 46 ALA CA . 17761 1 264 . 1 1 46 46 ALA CB C 13 19.16 0.20 . 1 . . . . 46 ALA CB . 17761 1 265 . 1 1 46 46 ALA N N 15 125.23 0.20 . 1 . . . . 46 ALA N . 17761 1 266 . 1 1 47 47 LEU H H 1 8.29 0.03 . 1 . . . . 47 LEU H . 17761 1 267 . 1 1 47 47 LEU HA H 1 4.30 0.03 . 1 . . . . 47 LEU HA . 17761 1 268 . 1 1 47 47 LEU C C 13 177.86 0.20 . 1 . . . . 47 LEU C . 17761 1 269 . 1 1 47 47 LEU CA C 13 55.64 0.20 . 1 . . . . 47 LEU CA . 17761 1 270 . 1 1 47 47 LEU CB C 13 42.50 0.20 . 1 . . . . 47 LEU CB . 17761 1 271 . 1 1 47 47 LEU N N 15 121.81 0.20 . 1 . . . . 47 LEU N . 17761 1 272 . 1 1 48 48 GLU H H 1 8.50 0.03 . 1 . . . . 48 GLU H . 17761 1 273 . 1 1 48 48 GLU HA H 1 4.28 0.03 . 1 . . . . 48 GLU HA . 17761 1 274 . 1 1 48 48 GLU C C 13 176.45 0.20 . 1 . . . . 48 GLU C . 17761 1 275 . 1 1 48 48 GLU CA C 13 56.49 0.20 . 1 . . . . 48 GLU CA . 17761 1 276 . 1 1 48 48 GLU CB C 13 30.24 0.20 . 1 . . . . 48 GLU CB . 17761 1 277 . 1 1 48 48 GLU N N 15 121.77 0.20 . 1 . . . . 48 GLU N . 17761 1 278 . 1 1 49 49 ALA H H 1 8.40 0.03 . 1 . . . . 49 ALA H . 17761 1 279 . 1 1 49 49 ALA HA H 1 4.27 0.03 . 1 . . . . 49 ALA HA . 17761 1 280 . 1 1 49 49 ALA C C 13 177.98 0.20 . 1 . . . . 49 ALA C . 17761 1 281 . 1 1 49 49 ALA CA C 13 52.87 0.20 . 1 . . . . 49 ALA CA . 17761 1 282 . 1 1 49 49 ALA CB C 13 19.29 0.20 . 1 . . . . 49 ALA CB . 17761 1 283 . 1 1 49 49 ALA N N 15 125.18 0.20 . 1 . . . . 49 ALA N . 17761 1 284 . 1 1 50 50 GLN H H 1 8.45 0.03 . 1 . . . . 50 GLN H . 17761 1 285 . 1 1 50 50 GLN HA H 1 4.31 0.03 . 1 . . . . 50 GLN HA . 17761 1 286 . 1 1 50 50 GLN C C 13 176.39 0.20 . 1 . . . . 50 GLN C . 17761 1 287 . 1 1 50 50 GLN CA C 13 56.11 0.20 . 1 . . . . 50 GLN CA . 17761 1 288 . 1 1 50 50 GLN CB C 13 29.53 0.20 . 1 . . . . 50 GLN CB . 17761 1 289 . 1 1 50 50 GLN N N 15 120.03 0.20 . 1 . . . . 50 GLN N . 17761 1 290 . 1 1 51 51 LYS H H 1 8.50 0.03 . 1 . . . . 51 LYS H . 17761 1 291 . 1 1 51 51 LYS HA H 1 4.28 0.03 . 1 . . . . 51 LYS HA . 17761 1 292 . 1 1 51 51 LYS C C 13 176.88 0.20 . 1 . . . . 51 LYS C . 17761 1 293 . 1 1 51 51 LYS CA C 13 56.62 0.20 . 1 . . . . 51 LYS CA . 17761 1 294 . 1 1 51 51 LYS CB C 13 33.46 0.20 . 1 . . . . 51 LYS CB . 17761 1 295 . 1 1 51 51 LYS N N 15 123.36 0.20 . 1 . . . . 51 LYS N . 17761 1 296 . 1 1 52 52 GLN H H 1 8.62 0.03 . 1 . . . . 52 GLN H . 17761 1 297 . 1 1 52 52 GLN HA H 1 4.31 0.03 . 1 . . . . 52 GLN HA . 17761 1 298 . 1 1 52 52 GLN C C 13 176.30 0.20 . 1 . . . . 52 GLN C . 17761 1 299 . 1 1 52 52 GLN CA C 13 56.04 0.20 . 1 . . . . 52 GLN CA . 17761 1 300 . 1 1 52 52 GLN CB C 13 29.71 0.20 . 1 . . . . 52 GLN CB . 17761 1 301 . 1 1 52 52 GLN N N 15 122.37 0.20 . 1 . . . . 52 GLN N . 17761 1 302 . 1 1 53 53 LYS H H 1 8.60 0.03 . 1 . . . . 53 LYS H . 17761 1 303 . 1 1 53 53 LYS HA H 1 4.27 0.03 . 1 . . . . 53 LYS HA . 17761 1 304 . 1 1 53 53 LYS C C 13 176.70 0.20 . 1 . . . . 53 LYS C . 17761 1 305 . 1 1 53 53 LYS CA C 13 56.85 0.20 . 1 . . . . 53 LYS CA . 17761 1 306 . 1 1 53 53 LYS CB C 13 33.46 0.20 . 1 . . . . 53 LYS CB . 17761 1 307 . 1 1 53 53 LYS N N 15 123.58 0.20 . 1 . . . . 53 LYS N . 17761 1 308 . 1 1 54 54 GLU H H 1 8.65 0.03 . 1 . . . . 54 GLU H . 17761 1 309 . 1 1 54 54 GLU HA H 1 4.31 0.03 . 1 . . . . 54 GLU HA . 17761 1 310 . 1 1 54 54 GLU C C 13 176.33 0.20 . 1 . . . . 54 GLU C . 17761 1 311 . 1 1 54 54 GLU CA C 13 56.54 0.20 . 1 . . . . 54 GLU CA . 17761 1 312 . 1 1 54 54 GLU CB C 13 30.36 0.20 . 1 . . . . 54 GLU CB . 17761 1 313 . 1 1 54 54 GLU N N 15 122.68 0.20 . 1 . . . . 54 GLU N . 17761 1 314 . 1 1 55 55 GLN H H 1 8.60 0.03 . 1 . . . . 55 GLN H . 17761 1 315 . 1 1 55 55 GLN HA H 1 4.38 0.03 . 1 . . . . 55 GLN HA . 17761 1 316 . 1 1 55 55 GLN C C 13 175.16 0.20 . 1 . . . . 55 GLN C . 17761 1 317 . 1 1 55 55 GLN CA C 13 56.01 0.20 . 1 . . . . 55 GLN CA . 17761 1 318 . 1 1 55 55 GLN CB C 13 29.83 0.20 . 1 . . . . 55 GLN CB . 17761 1 319 . 1 1 55 55 GLN N N 15 122.94 0.20 . 1 . . . . 55 GLN N . 17761 1 320 . 1 1 56 56 ARG H H 1 8.28 0.03 . 1 . . . . 56 ARG H . 17761 1 321 . 1 1 56 56 ARG HA H 1 4.20 0.03 . 1 . . . . 56 ARG HA . 17761 1 322 . 1 1 56 56 ARG CA C 13 57.96 0.20 . 1 . . . . 56 ARG CA . 17761 1 323 . 1 1 56 56 ARG N N 15 128.64 0.20 . 1 . . . . 56 ARG N . 17761 1 stop_ save_