################################### # 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 51888 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Khc_855-975 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51888 1 2 '3D HNCA' . . . 51888 1 3 '3D CBCA(CO)NH' . . . 51888 1 4 '3D HNCACB' . . . 51888 1 5 '3D HN(CO)CA' . . . 51888 1 6 '3D HNCO' . . . 51888 1 7 '3D HN(CA)CO' . . . 51888 1 8 '2D 1H-13C HMQC' . . . 51888 1 9 '3D H(CCO)NH' . . . 51888 1 10 '3D C(CO)NH' . . . 51888 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 . . 51888 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 84 84 GLY H H 1 8.293 0.020 . 1 . . . . . 937 GLY H . 51888 1 2 . 1 . 1 84 84 GLY CA C 13 44.185 0.3 . 1 . . . . . 937 GLY CA . 51888 1 3 . 1 . 1 84 84 GLY N N 15 110.074 0.3 . 1 . . . . . 937 GLY N . 51888 1 4 . 1 . 1 86 86 GLN H H 1 8.528 0.020 . 1 . . . . . 939 GLN H . 51888 1 5 . 1 . 1 86 86 GLN HA H 1 4.266 0.020 . 1 . . . . . 939 GLN HA . 51888 1 6 . 1 . 1 86 86 GLN HB2 H 1 1.999 0.020 . 1 . . . . . 939 GLN HB2 . 51888 1 7 . 1 . 1 86 86 GLN HB3 H 1 1.999 0.020 . 1 . . . . . 939 GLN HB3 . 51888 1 8 . 1 . 1 86 86 GLN HG2 H 1 2.388 0.020 . 1 . . . . . 939 GLN HG2 . 51888 1 9 . 1 . 1 86 86 GLN HG3 H 1 2.388 0.020 . 1 . . . . . 939 GLN HG3 . 51888 1 10 . 1 . 1 86 86 GLN C C 13 175.757 0.3 . 1 . . . . . 939 GLN C . 51888 1 11 . 1 . 1 86 86 GLN CA C 13 55.695 0.3 . 1 . . . . . 939 GLN CA . 51888 1 12 . 1 . 1 86 86 GLN CB C 13 29.646 0.3 . 1 . . . . . 939 GLN CB . 51888 1 13 . 1 . 1 86 86 GLN CG C 13 33.767 0.3 . 1 . . . . . 939 GLN CG . 51888 1 14 . 1 . 1 86 86 GLN N N 15 120.340 0.3 . 1 . . . . . 939 GLN N . 51888 1 15 . 1 . 1 87 87 ALA H H 1 8.268 0.020 . 1 . . . . . 940 ALA H . 51888 1 16 . 1 . 1 87 87 ALA HA H 1 3.969 0.020 . 1 . . . . . 940 ALA HA . 51888 1 17 . 1 . 1 87 87 ALA HB1 H 1 1.358 0.020 . 1 . . . . . 940 ALA HB . 51888 1 18 . 1 . 1 87 87 ALA HB2 H 1 1.358 0.020 . 1 . . . . . 940 ALA HB . 51888 1 19 . 1 . 1 87 87 ALA HB3 H 1 1.358 0.020 . 1 . . . . . 940 ALA HB . 51888 1 20 . 1 . 1 87 87 ALA C C 13 177.451 0.3 . 1 . . . . . 940 ALA C . 51888 1 21 . 1 . 1 87 87 ALA CA C 13 52.460 0.3 . 1 . . . . . 940 ALA CA . 51888 1 22 . 1 . 1 87 87 ALA CB C 13 18.667 0.3 . 1 . . . . . 940 ALA CB . 51888 1 23 . 1 . 1 87 87 ALA N N 15 125.026 0.3 . 1 . . . . . 940 ALA N . 51888 1 24 . 1 . 1 88 88 GLN H H 1 8.319 0.020 . 1 . . . . . 941 GLN H . 51888 1 25 . 1 . 1 88 88 GLN HA H 1 4.312 0.020 . 1 . . . . . 941 GLN HA . 51888 1 26 . 1 . 1 88 88 GLN HB2 H 1 2.022 0.020 . 1 . . . . . 941 GLN HB2 . 51888 1 27 . 1 . 1 88 88 GLN HB3 H 1 2.022 0.020 . 1 . . . . . 941 GLN HB3 . 51888 1 28 . 1 . 1 88 88 GLN HG2 H 1 2.342 0.020 . 1 . . . . . 941 GLN HG2 . 51888 1 29 . 1 . 1 88 88 GLN HG3 H 1 2.342 0.020 . 1 . . . . . 941 GLN HG3 . 51888 1 30 . 1 . 1 88 88 GLN C C 13 175.671 0.3 . 1 . . . . . 941 GLN C . 51888 1 31 . 1 . 1 88 88 GLN CA C 13 55.184 0.3 . 1 . . . . . 941 GLN CA . 51888 1 32 . 1 . 1 88 88 GLN CB C 13 29.588 0.3 . 1 . . . . . 941 GLN CB . 51888 1 33 . 1 . 1 88 88 GLN CG C 13 33.882 0.3 . 1 . . . . . 941 GLN CG . 51888 1 34 . 1 . 1 88 88 GLN N N 15 119.786 0.3 . 1 . . . . . 941 GLN N . 51888 1 35 . 1 . 1 89 89 ILE H H 1 8.131 0.020 . 1 . . . . . 942 ILE H . 51888 1 36 . 1 . 1 89 89 ILE HA H 1 4.129 0.020 . 1 . . . . . 942 ILE HA . 51888 1 37 . 1 . 1 89 89 ILE HB H 1 1.839 0.020 . 1 . . . . . 942 ILE HB . 51888 1 38 . 1 . 1 89 89 ILE HG12 H 1 1.449 0.020 . 2 . . . . . 942 ILE HG12 . 51888 1 39 . 1 . 1 89 89 ILE HG13 H 1 1.449 0.020 . 1 . . . . . 942 ILE HG13 . 51888 1 40 . 1 . 1 89 89 ILE HG21 H 1 0.901 0.020 . 1 . . . . . 942 ILE HG2 . 51888 1 41 . 1 . 1 89 89 ILE HG22 H 1 0.901 0.020 . 1 . . . . . 942 ILE HG2 . 51888 1 42 . 1 . 1 89 89 ILE HG23 H 1 0.901 0.020 . 1 . . . . . 942 ILE HG2 . 51888 1 43 . 1 . 1 89 89 ILE HD11 H 1 0.877 0.020 . 1 . . . . . 942 ILE HD1 . 51888 1 44 . 1 . 1 89 89 ILE HD12 H 1 0.877 0.020 . 1 . . . . . 942 ILE HD1 . 51888 1 45 . 1 . 1 89 89 ILE HD13 H 1 0.877 0.020 . 1 . . . . . 942 ILE HD1 . 51888 1 46 . 1 . 1 89 89 ILE C C 13 175.688 0.3 . 1 . . . . . 942 ILE C . 51888 1 47 . 1 . 1 89 89 ILE CA C 13 60.189 0.3 . 1 . . . . . 942 ILE CA . 51888 1 48 . 1 . 1 89 89 ILE CB C 13 38.575 0.3 . 1 . . . . . 942 ILE CB . 51888 1 49 . 1 . 1 89 89 ILE CG1 C 13 27.206 0.3 . 1 . . . . . 942 ILE CG1 . 51888 1 50 . 1 . 1 89 89 ILE CG2 C 13 17.421 0.3 . 1 . . . . . 942 ILE CG2 . 51888 1 51 . 1 . 1 89 89 ILE CD1 C 13 12.932 0.3 . 1 . . . . . 942 ILE CD1 . 51888 1 52 . 1 . 1 89 89 ILE N N 15 122.385 0.3 . 1 . . . . . 942 ILE N . 51888 1 53 . 1 . 1 90 90 ALA H H 1 8.366 0.020 . 1 . . . . . 943 ALA H . 51888 1 54 . 1 . 1 90 90 ALA HA H 1 4.312 0.020 . 1 . . . . . 943 ALA HA . 51888 1 55 . 1 . 1 90 90 ALA HB1 H 1 1.358 0.020 . 1 . . . . . 943 ALA HB . 51888 1 56 . 1 . 1 90 90 ALA HB2 H 1 1.358 0.020 . 1 . . . . . 943 ALA HB . 51888 1 57 . 1 . 1 90 90 ALA HB3 H 1 1.358 0.020 . 1 . . . . . 943 ALA HB . 51888 1 58 . 1 . 1 90 90 ALA C C 13 177.057 0.3 . 1 . . . . . 943 ALA C . 51888 1 59 . 1 . 1 90 90 ALA CA C 13 51.999 0.3 . 1 . . . . . 943 ALA CA . 51888 1 60 . 1 . 1 90 90 ALA CB C 13 18.895 0.3 . 1 . . . . . 943 ALA CB . 51888 1 61 . 1 . 1 90 90 ALA N N 15 128.519 0.3 . 1 . . . . . 943 ALA N . 51888 1 62 . 1 . 1 91 91 LYS H H 1 8.246 0.020 . 1 . . . . . 944 LYS H . 51888 1 63 . 1 . 1 91 91 LYS C C 13 174.439 0.3 . 1 . . . . . 944 LYS C . 51888 1 64 . 1 . 1 91 91 LYS CA C 13 53.449 0.3 . 1 . . . . . 944 LYS CA . 51888 1 65 . 1 . 1 91 91 LYS CB C 13 32.091 0.3 . 1 . . . . . 944 LYS CB . 51888 1 66 . 1 . 1 91 91 LYS N N 15 122.215 0.3 . 1 . . . . . 944 LYS N . 51888 1 67 . 1 . 1 92 92 PRO HA H 1 4.427 0.020 . 1 . . . . . 945 PRO HA . 51888 1 68 . 1 . 1 92 92 PRO CA C 13 62.351 0.3 . 1 . . . . . 945 PRO CA . 51888 1 69 . 1 . 1 93 93 ILE H H 1 8.293 0.020 . 1 . . . . . 946 ILE H . 51888 1 70 . 1 . 1 93 93 ILE HA H 1 4.106 0.020 . 1 . . . . . 946 ILE HA . 51888 1 71 . 1 . 1 93 93 ILE HB H 1 1.839 0.020 . 1 . . . . . 946 ILE HB . 51888 1 72 . 1 . 1 93 93 ILE HG12 H 1 1.472 0.020 . 1 . . . . . 946 ILE HG12 . 51888 1 73 . 1 . 1 93 93 ILE HG13 H 1 1.472 0.020 . 1 . . . . . 946 ILE HG13 . 51888 1 74 . 1 . 1 93 93 ILE HG21 H 1 1.174 0.020 . 1 . . . . . 946 ILE HG2 . 51888 1 75 . 1 . 1 93 93 ILE HG22 H 1 1.174 0.020 . 1 . . . . . 946 ILE HG2 . 51888 1 76 . 1 . 1 93 93 ILE HG23 H 1 1.174 0.020 . 1 . . . . . 946 ILE HG2 . 51888 1 77 . 1 . 1 93 93 ILE HD11 H 1 0.854 0.020 . 1 . . . . . 946 ILE HD1 . 51888 1 78 . 1 . 1 93 93 ILE HD12 H 1 0.854 0.020 . 1 . . . . . 946 ILE HD1 . 51888 1 79 . 1 . 1 93 93 ILE HD13 H 1 0.854 0.020 . 1 . . . . . 946 ILE HD1 . 51888 1 80 . 1 . 1 93 93 ILE C C 13 176.424 0.3 . 1 . . . . . 946 ILE C . 51888 1 81 . 1 . 1 93 93 ILE CA C 13 61.100 0.3 . 1 . . . . . 946 ILE CA . 51888 1 82 . 1 . 1 93 93 ILE CB C 13 38.348 0.3 . 1 . . . . . 946 ILE CB . 51888 1 83 . 1 . 1 93 93 ILE CG1 C 13 27.206 0.3 . 1 . . . . . 946 ILE CG1 . 51888 1 84 . 1 . 1 93 93 ILE CG2 C 13 17.421 0.3 . 1 . . . . . 946 ILE CG2 . 51888 1 85 . 1 . 1 93 93 ILE CD1 C 13 12.816 0.3 . 1 . . . . . 946 ILE CD1 . 51888 1 86 . 1 . 1 93 93 ILE N N 15 121.618 0.3 . 1 . . . . . 946 ILE N . 51888 1 87 . 1 . 1 94 94 ARG H H 1 8.430 0.020 . 1 . . . . . 947 ARG H . 51888 1 88 . 1 . 1 94 94 ARG HA H 1 4.427 0.020 . 1 . . . . . 947 ARG HA . 51888 1 89 . 1 . 1 94 94 ARG HB2 H 1 1.816 0.020 . 1 . . . . . 947 ARG HB2 . 51888 1 90 . 1 . 1 94 94 ARG HB3 H 1 1.816 0.020 . 1 . . . . . 947 ARG HB3 . 51888 1 91 . 1 . 1 94 94 ARG HG2 H 1 1.632 0.020 . 1 . . . . . 947 ARG HG2 . 51888 1 92 . 1 . 1 94 94 ARG HG3 H 1 1.632 0.020 . 1 . . . . . 947 ARG HG3 . 51888 1 93 . 1 . 1 94 94 ARG HD2 H 1 3.167 0.020 . 1 . . . . . 947 ARG HD2 . 51888 1 94 . 1 . 1 94 94 ARG HD3 H 1 3.167 0.020 . 1 . . . . . 947 ARG HD3 . 51888 1 95 . 1 . 1 94 94 ARG C C 13 176.510 0.3 . 1 . . . . . 947 ARG C . 51888 1 96 . 1 . 1 94 94 ARG CA C 13 55.903 0.3 . 1 . . . . . 947 ARG CA . 51888 1 97 . 1 . 1 94 94 ARG CB C 13 30.384 0.3 . 1 . . . . . 947 ARG CB . 51888 1 98 . 1 . 1 94 94 ARG CG C 13 27.321 0.3 . 1 . . . . . 947 ARG CG . 51888 1 99 . 1 . 1 94 94 ARG CD C 13 43.322 0.3 . 1 . . . . . 947 ARG CD . 51888 1 100 . 1 . 1 94 94 ARG N N 15 125.282 0.3 . 1 . . . . . 947 ARG N . 51888 1 101 . 1 . 1 95 95 SER H H 1 8.383 0.020 . 1 . . . . . 948 SER H . 51888 1 102 . 1 . 1 95 95 SER C C 13 174.952 0.3 . 1 . . . . . 948 SER C . 51888 1 103 . 1 . 1 95 95 SER CA C 13 58.256 0.3 . 1 . . . . . 948 SER CA . 51888 1 104 . 1 . 1 95 95 SER CB C 13 63.602 0.3 . 1 . . . . . 948 SER CB . 51888 1 105 . 1 . 1 95 95 SER N N 15 117.486 0.3 . 1 . . . . . 948 SER N . 51888 1 106 . 1 . 1 96 96 GLY H H 1 8.534 0.020 . 1 . . . . . 949 GLY H . 51888 1 107 . 1 . 1 96 96 GLY HA2 H 1 3.969 0.020 . 1 . . . . . 949 GLY HA2 . 51888 1 108 . 1 . 1 96 96 GLY HA3 H 1 3.969 0.020 . 1 . . . . . 949 GLY HA3 . 51888 1 109 . 1 . 1 96 96 GLY C C 13 174.302 0.3 . 1 . . . . . 949 GLY C . 51888 1 110 . 1 . 1 96 96 GLY CA C 13 45.367 0.3 . 1 . . . . . 949 GLY CA . 51888 1 111 . 1 . 1 96 96 GLY N N 15 111.031 0.3 . 1 . . . . . 949 GLY N . 51888 1 112 . 1 . 1 97 97 GLN H H 1 8.313 0.020 . 1 . . . . . 950 GLN H . 51888 1 113 . 1 . 1 97 97 GLN HA H 1 4.312 0.020 . 1 . . . . . 950 GLN HA . 51888 1 114 . 1 . 1 97 97 GLN HB2 H 1 2.136 0.020 . 1 . . . . . 950 GLN HB2 . 51888 1 115 . 1 . 1 97 97 GLN HB3 H 1 1.976 0.020 . 2 . . . . . 950 GLN HB3 . 51888 1 116 . 1 . 1 97 97 GLN HG2 H 1 2.342 0.020 . 1 . . . . . 950 GLN HG2 . 51888 1 117 . 1 . 1 97 97 GLN HG3 H 1 2.342 0.020 . 1 . . . . . 950 GLN HG3 . 51888 1 118 . 1 . 1 97 97 GLN C C 13 176.493 0.3 . 1 . . . . . 950 GLN C . 51888 1 119 . 1 . 1 97 97 GLN CA C 13 55.785 0.3 . 1 . . . . . 950 GLN CA . 51888 1 120 . 1 . 1 97 97 GLN CB C 13 29.248 0.3 . 1 . . . . . 950 GLN CB . 51888 1 121 . 1 . 1 97 97 GLN CG C 13 33.767 0.3 . 1 . . . . . 950 GLN CG . 51888 1 122 . 1 . 1 97 97 GLN N N 15 119.696 0.3 . 1 . . . . . 950 GLN N . 51888 1 123 . 1 . 1 98 98 GLY H H 1 8.490 0.020 . 1 . . . . . 951 GLY H . 51888 1 124 . 1 . 1 98 98 GLY HA2 H 1 3.946 0.020 . 1 . . . . . 951 GLY HA2 . 51888 1 125 . 1 . 1 98 98 GLY HA3 H 1 3.946 0.020 . 1 . . . . . 951 GLY HA3 . 51888 1 126 . 1 . 1 98 98 GLY C C 13 173.618 0.3 . 1 . . . . . 951 GLY C . 51888 1 127 . 1 . 1 98 98 GLY CA C 13 45.059 0.3 . 1 . . . . . 951 GLY CA . 51888 1 128 . 1 . 1 98 98 GLY N N 15 110.031 0.3 . 1 . . . . . 951 GLY N . 51888 1 129 . 1 . 1 99 99 ALA H H 1 8.114 0.020 . 1 . . . . . 952 ALA H . 51888 1 130 . 1 . 1 99 99 ALA HA H 1 4.312 0.020 . 1 . . . . . 952 ALA HA . 51888 1 131 . 1 . 1 99 99 ALA HB1 H 1 1.358 0.020 . 1 . . . . . 952 ALA HB . 51888 1 132 . 1 . 1 99 99 ALA HB2 H 1 1.358 0.020 . 1 . . . . . 952 ALA HB . 51888 1 133 . 1 . 1 99 99 ALA HB3 H 1 1.358 0.020 . 1 . . . . . 952 ALA HB . 51888 1 134 . 1 . 1 99 99 ALA C C 13 177.708 0.3 . 1 . . . . . 952 ALA C . 51888 1 135 . 1 . 1 99 99 ALA CA C 13 52.113 0.3 . 1 . . . . . 952 ALA CA . 51888 1 136 . 1 . 1 99 99 ALA CB C 13 18.781 0.3 . 1 . . . . . 952 ALA CB . 51888 1 137 . 1 . 1 99 99 ALA N N 15 123.620 0.3 . 1 . . . . . 952 ALA N . 51888 1 138 . 1 . 1 100 100 ILE H H 1 8.045 0.020 . 1 . . . . . 953 ILE H . 51888 1 139 . 1 . 1 100 100 ILE HA H 1 4.083 0.020 . 1 . . . . . 953 ILE HA . 51888 1 140 . 1 . 1 100 100 ILE HB H 1 1.839 0.020 . 1 . . . . . 953 ILE HB . 51888 1 141 . 1 . 1 100 100 ILE HG12 H 1 1.449 0.020 . 1 . . . . . 953 ILE HG12 . 51888 1 142 . 1 . 1 100 100 ILE HG13 H 1 1.449 0.020 . 1 . . . . . 953 ILE HG13 . 51888 1 143 . 1 . 1 100 100 ILE HG21 H 1 1.151 0.020 . 1 . . . . . 953 ILE HG2 . 51888 1 144 . 1 . 1 100 100 ILE HG22 H 1 1.151 0.020 . 1 . . . . . 953 ILE HG2 . 51888 1 145 . 1 . 1 100 100 ILE HG23 H 1 1.151 0.020 . 1 . . . . . 953 ILE HG2 . 51888 1 146 . 1 . 1 100 100 ILE HD11 H 1 0.877 0.020 . 1 . . . . . 953 ILE HD1 . 51888 1 147 . 1 . 1 100 100 ILE HD12 H 1 0.877 0.020 . 1 . . . . . 953 ILE HD1 . 51888 1 148 . 1 . 1 100 100 ILE HD13 H 1 0.877 0.020 . 1 . . . . . 953 ILE HD1 . 51888 1 149 . 1 . 1 100 100 ILE C C 13 175.911 0.3 . 1 . . . . . 953 ILE C . 51888 1 150 . 1 . 1 100 100 ILE CA C 13 60.963 0.3 . 1 . . . . . 953 ILE CA . 51888 1 151 . 1 . 1 100 100 ILE CB C 13 38.461 0.3 . 1 . . . . . 953 ILE CB . 51888 1 152 . 1 . 1 100 100 ILE CG1 C 13 27.321 0.3 . 1 . . . . . 953 ILE CG1 . 51888 1 153 . 1 . 1 100 100 ILE CG2 C 13 17.421 0.3 . 1 . . . . . 953 ILE CG2 . 51888 1 154 . 1 . 1 100 100 ILE CD1 C 13 12.932 0.3 . 1 . . . . . 953 ILE CD1 . 51888 1 155 . 1 . 1 100 100 ILE N N 15 119.872 0.3 . 1 . . . . . 953 ILE N . 51888 1 156 . 1 . 1 101 101 ALA H H 1 8.298 0.020 . 1 . . . . . 954 ALA H . 51888 1 157 . 1 . 1 101 101 ALA HA H 1 4.335 0.020 . 1 . . . . . 954 ALA HA . 51888 1 158 . 1 . 1 101 101 ALA HB1 H 1 1.335 0.020 . 1 . . . . . 954 ALA HB . 51888 1 159 . 1 . 1 101 101 ALA HB2 H 1 1.335 0.020 . 1 . . . . . 954 ALA HB . 51888 1 160 . 1 . 1 101 101 ALA HB3 H 1 1.335 0.020 . 1 . . . . . 954 ALA HB . 51888 1 161 . 1 . 1 101 101 ALA C C 13 177.383 0.3 . 1 . . . . . 954 ALA C . 51888 1 162 . 1 . 1 101 101 ALA CA C 13 51.885 0.3 . 1 . . . . . 954 ALA CA . 51888 1 163 . 1 . 1 101 101 ALA CB C 13 18.667 0.3 . 1 . . . . . 954 ALA CB . 51888 1 164 . 1 . 1 101 101 ALA N N 15 128.093 0.3 . 1 . . . . . 954 ALA N . 51888 1 165 . 1 . 1 102 102 ILE H H 1 8.097 0.020 . 1 . . . . . 955 ILE H . 51888 1 166 . 1 . 1 102 102 ILE C C 13 176.339 0.3 . 1 . . . . . 955 ILE C . 51888 1 167 . 1 . 1 102 102 ILE CA C 13 60.531 0.3 . 1 . . . . . 955 ILE CA . 51888 1 168 . 1 . 1 102 102 ILE CB C 13 38.575 0.3 . 1 . . . . . 955 ILE CB . 51888 1 169 . 1 . 1 102 102 ILE N N 15 120.511 0.3 . 1 . . . . . 955 ILE N . 51888 1 170 . 1 . 1 104 104 GLY H H 1 8.473 0.020 . 1 . . . . . 957 GLY H . 51888 1 171 . 1 . 1 104 104 GLY HA2 H 1 3.946 0.020 . 1 . . . . . 957 GLY HA2 . 51888 1 172 . 1 . 1 104 104 GLY HA3 H 1 3.946 0.020 . 1 . . . . . 957 GLY HA3 . 51888 1 173 . 1 . 1 104 104 GLY C C 13 174.696 0.3 . 1 . . . . . 957 GLY C . 51888 1 174 . 1 . 1 104 104 GLY CA C 13 45.287 0.3 . 1 . . . . . 957 GLY CA . 51888 1 175 . 1 . 1 104 104 GLY N N 15 110.628 0.3 . 1 . . . . . 957 GLY N . 51888 1 176 . 1 . 1 105 105 GLY H H 1 8.346 0.020 . 1 . . . . . 958 GLY H . 51888 1 177 . 1 . 1 105 105 GLY HA2 H 1 3.969 0.020 . 1 . . . . . 958 GLY HA2 . 51888 1 178 . 1 . 1 105 105 GLY HA3 H 1 3.969 0.020 . 1 . . . . . 958 GLY HA3 . 51888 1 179 . 1 . 1 105 105 GLY C C 13 174.644 0.3 . 1 . . . . . 958 GLY C . 51888 1 180 . 1 . 1 105 105 GLY CA C 13 45.220 0.3 . 1 . . . . . 958 GLY CA . 51888 1 181 . 1 . 1 105 105 GLY N N 15 108.660 0.3 . 1 . . . . . 958 GLY N . 51888 1 182 . 1 . 1 106 106 GLY H H 1 8.320 0.020 . 1 . . . . . 959 GLY H . 51888 1 183 . 1 . 1 106 106 GLY HA2 H 1 3.946 0.020 . 1 . . . . . 959 GLY HA2 . 51888 1 184 . 1 . 1 106 106 GLY HA3 H 1 3.946 0.020 . 1 . . . . . 959 GLY HA3 . 51888 1 185 . 1 . 1 106 106 GLY C C 13 173.652 0.3 . 1 . . . . . 959 GLY C . 51888 1 186 . 1 . 1 106 106 GLY CA C 13 45.071 0.3 . 1 . . . . . 959 GLY CA . 51888 1 187 . 1 . 1 106 106 GLY N N 15 108.730 0.3 . 1 . . . . . 959 GLY N . 51888 1 188 . 1 . 1 107 107 ALA H H 1 8.199 0.020 . 1 . . . . . 960 ALA H . 51888 1 189 . 1 . 1 107 107 ALA HA H 1 4.381 0.020 . 1 . . . . . 960 ALA HA . 51888 1 190 . 1 . 1 107 107 ALA HB1 H 1 1.358 0.020 . 1 . . . . . 960 ALA HB . 51888 1 191 . 1 . 1 107 107 ALA HB2 H 1 1.358 0.020 . 1 . . . . . 960 ALA HB . 51888 1 192 . 1 . 1 107 107 ALA HB3 H 1 1.358 0.020 . 1 . . . . . 960 ALA HB . 51888 1 193 . 1 . 1 107 107 ALA C C 13 177.913 0.3 . 1 . . . . . 960 ALA C . 51888 1 194 . 1 . 1 107 107 ALA CA C 13 52.292 0.3 . 1 . . . . . 960 ALA CA . 51888 1 195 . 1 . 1 107 107 ALA CB C 13 18.781 0.3 . 1 . . . . . 960 ALA CB . 51888 1 196 . 1 . 1 107 107 ALA N N 15 123.833 0.3 . 1 . . . . . 960 ALA N . 51888 1 197 . 1 . 1 108 108 VAL H H 1 8.178 0.020 . 1 . . . . . 961 VAL H . 51888 1 198 . 1 . 1 108 108 VAL HA H 1 4.106 0.020 . 1 . . . . . 961 VAL HA . 51888 1 199 . 1 . 1 108 108 VAL HB H 1 2.091 0.020 . 1 . . . . . 961 VAL HB . 51888 1 200 . 1 . 1 108 108 VAL HG11 H 1 0.922 0.020 . 1 . . . . . 961 VAL HG1 . 51888 1 201 . 1 . 1 108 108 VAL HG12 H 1 0.922 0.020 . 1 . . . . . 961 VAL HG1 . 51888 1 202 . 1 . 1 108 108 VAL HG13 H 1 0.922 0.020 . 1 . . . . . 961 VAL HG1 . 51888 1 203 . 1 . 1 108 108 VAL HG21 H 1 0.922 0.020 . 1 . . . . . 961 VAL HG2 . 51888 1 204 . 1 . 1 108 108 VAL HG22 H 1 0.922 0.020 . 1 . . . . . 961 VAL HG2 . 51888 1 205 . 1 . 1 108 108 VAL HG23 H 1 0.922 0.020 . 1 . . . . . 961 VAL HG2 . 51888 1 206 . 1 . 1 108 108 VAL C C 13 176.698 0.3 . 1 . . . . . 961 VAL C . 51888 1 207 . 1 . 1 108 108 VAL CA C 13 62.377 0.3 . 1 . . . . . 961 VAL CA . 51888 1 208 . 1 . 1 108 108 VAL CB C 13 32.416 0.3 . 1 . . . . . 961 VAL CB . 51888 1 209 . 1 . 1 108 108 VAL CG1 C 13 20.990 0.3 . 1 . . . . . 961 VAL CG1 . 51888 1 210 . 1 . 1 108 108 VAL N N 15 119.367 0.3 . 1 . . . . . 961 VAL N . 51888 1 211 . 1 . 1 109 109 GLY H H 1 8.473 0.020 . 1 . . . . . 962 GLY H . 51888 1 212 . 1 . 1 109 109 GLY CA C 13 45.059 0.3 . 1 . . . . . 962 GLY CA . 51888 1 213 . 1 . 1 109 109 GLY N N 15 112.545 0.3 . 1 . . . . . 962 GLY N . 51888 1 214 . 1 . 1 110 110 GLY H H 1 8.092 0.020 . 1 . . . . . 963 GLY H . 51888 1 215 . 1 . 1 110 110 GLY CA C 13 44.491 0.3 . 1 . . . . . 963 GLY CA . 51888 1 216 . 1 . 1 110 110 GLY N N 15 108.753 0.3 . 1 . . . . . 963 GLY N . 51888 1 217 . 1 . 1 112 112 SER H H 1 8.460 0.020 . 1 . . . . . 965 SER H . 51888 1 218 . 1 . 1 112 112 SER CA C 13 56.208 0.3 . 1 . . . . . 965 SER CA . 51888 1 219 . 1 . 1 112 112 SER CB C 13 63.488 0.3 . 1 . . . . . 965 SER CB . 51888 1 220 . 1 . 1 112 112 SER N N 15 117.614 0.3 . 1 . . . . . 965 SER N . 51888 1 221 . 1 . 1 114 114 LEU H H 1 8.174 0.020 . 1 . . . . . 967 LEU H . 51888 1 222 . 1 . 1 114 114 LEU C C 13 176.989 0.3 . 1 . . . . . 967 LEU C . 51888 1 223 . 1 . 1 114 114 LEU CA C 13 55.094 0.3 . 1 . . . . . 967 LEU CA . 51888 1 224 . 1 . 1 114 114 LEU CB C 13 41.988 0.3 . 1 . . . . . 967 LEU CB . 51888 1 225 . 1 . 1 114 114 LEU CG C 13 27.091 0.3 . 1 . . . . . 967 LEU CG . 51888 1 226 . 1 . 1 114 114 LEU CD1 C 13 24.788 0.3 . 1 . . . . . 967 LEU CD1 . 51888 1 227 . 1 . 1 114 114 LEU CD2 C 13 23.522 0.3 . 1 . . . . . 967 LEU CD2 . 51888 1 228 . 1 . 1 114 114 LEU N N 15 121.327 0.3 . 1 . . . . . 967 LEU N . 51888 1 229 . 1 . 1 115 115 ALA H H 1 8.118 0.020 . 1 . . . . . 968 ALA H . 51888 1 230 . 1 . 1 115 115 ALA HA H 1 4.266 0.020 . 1 . . . . . 968 ALA HA . 51888 1 231 . 1 . 1 115 115 ALA HB1 H 1 1.358 0.020 . 1 . . . . . 968 ALA HB . 51888 1 232 . 1 . 1 115 115 ALA HB2 H 1 1.358 0.020 . 1 . . . . . 968 ALA HB . 51888 1 233 . 1 . 1 115 115 ALA HB3 H 1 1.358 0.020 . 1 . . . . . 968 ALA HB . 51888 1 234 . 1 . 1 115 115 ALA C C 13 177.348 0.3 . 1 . . . . . 968 ALA C . 51888 1 235 . 1 . 1 115 115 ALA CA C 13 52.568 0.3 . 1 . . . . . 968 ALA CA . 51888 1 236 . 1 . 1 115 115 ALA CB C 13 18.655 0.3 . 1 . . . . . 968 ALA CB . 51888 1 237 . 1 . 1 115 115 ALA N N 15 124.387 0.3 . 1 . . . . . 968 ALA N . 51888 1 238 . 1 . 1 116 116 GLN H H 1 8.242 0.020 . 1 . . . . . 969 GLN H . 51888 1 239 . 1 . 1 116 116 GLN HA H 1 4.358 0.020 . 1 . . . . . 969 GLN HA . 51888 1 240 . 1 . 1 116 116 GLN HB2 H 1 1.976 0.020 . 1 . . . . . 969 GLN HB2 . 51888 1 241 . 1 . 1 116 116 GLN HB3 H 1 1.976 0.020 . 1 . . . . . 969 GLN HB3 . 51888 1 242 . 1 . 1 116 116 GLN HG2 H 1 2.320 0.020 . 1 . . . . . 969 GLN HG2 . 51888 1 243 . 1 . 1 116 116 GLN HG3 H 1 2.320 0.020 . 1 . . . . . 969 GLN HG3 . 51888 1 244 . 1 . 1 116 116 GLN C C 13 175.654 0.3 . 1 . . . . . 969 GLN C . 51888 1 245 . 1 . 1 116 116 GLN CA C 13 55.525 0.3 . 1 . . . . . 969 GLN CA . 51888 1 246 . 1 . 1 116 116 GLN CB C 13 29.588 0.3 . 1 . . . . . 969 GLN CB . 51888 1 247 . 1 . 1 116 116 GLN CG C 13 33.882 0.3 . 1 . . . . . 969 GLN CG . 51888 1 248 . 1 . 1 116 116 GLN N N 15 119.616 0.3 . 1 . . . . . 969 GLN N . 51888 1 249 . 1 . 1 117 117 VAL H H 1 8.157 0.020 . 1 . . . . . 970 VAL H . 51888 1 250 . 1 . 1 117 117 VAL HA H 1 4.083 0.020 . 1 . . . . . 970 VAL HA . 51888 1 251 . 1 . 1 117 117 VAL HB H 1 1.999 0.020 . 1 . . . . . 970 VAL HB . 51888 1 252 . 1 . 1 117 117 VAL HG11 H 1 0.877 0.020 . 1 . . . . . 970 VAL HG1 . 51888 1 253 . 1 . 1 117 117 VAL HG12 H 1 0.877 0.020 . 1 . . . . . 970 VAL HG1 . 51888 1 254 . 1 . 1 117 117 VAL HG13 H 1 0.877 0.020 . 1 . . . . . 970 VAL HG1 . 51888 1 255 . 1 . 1 117 117 VAL HG21 H 1 0.877 0.020 . 1 . . . . . 970 VAL HG2 . 51888 1 256 . 1 . 1 117 117 VAL HG22 H 1 0.877 0.020 . 1 . . . . . 970 VAL HG2 . 51888 1 257 . 1 . 1 117 117 VAL HG23 H 1 0.877 0.020 . 1 . . . . . 970 VAL HG2 . 51888 1 258 . 1 . 1 117 117 VAL C C 13 175.500 0.3 . 1 . . . . . 970 VAL C . 51888 1 259 . 1 . 1 117 117 VAL CA C 13 61.938 0.3 . 1 . . . . . 970 VAL CA . 51888 1 260 . 1 . 1 117 117 VAL CB C 13 32.117 0.3 . 1 . . . . . 970 VAL CB . 51888 1 261 . 1 . 1 117 117 VAL CG1 C 13 20.990 0.3 . 1 . . . . . 970 VAL CG1 . 51888 1 262 . 1 . 1 117 117 VAL N N 15 121.363 0.3 . 1 . . . . . 970 VAL N . 51888 1 263 . 1 . 1 118 118 ASN H H 1 8.541 0.020 . 1 . . . . . 971 ASN H . 51888 1 264 . 1 . 1 118 118 ASN C C 13 173.173 0.3 . 1 . . . . . 971 ASN C . 51888 1 265 . 1 . 1 118 118 ASN CA C 13 50.975 0.3 . 1 . . . . . 971 ASN CA . 51888 1 266 . 1 . 1 118 118 ASN CB C 13 38.461 0.3 . 1 . . . . . 971 ASN CB . 51888 1 267 . 1 . 1 118 118 ASN N N 15 123.578 0.3 . 1 . . . . . 971 ASN N . 51888 1 268 . 1 . 1 120 120 VAL H H 1 8.169 0.020 . 1 . . . . . 973 VAL H . 51888 1 269 . 1 . 1 120 120 VAL HA H 1 4.060 0.020 . 1 . . . . . 973 VAL HA . 51888 1 270 . 1 . 1 120 120 VAL HB H 1 2.068 0.020 . 1 . . . . . 973 VAL HB . 51888 1 271 . 1 . 1 120 120 VAL HG11 H 1 0.900 0.020 . 1 . . . . . 973 VAL HG1 . 51888 1 272 . 1 . 1 120 120 VAL HG12 H 1 0.900 0.020 . 1 . . . . . 973 VAL HG1 . 51888 1 273 . 1 . 1 120 120 VAL HG13 H 1 0.900 0.020 . 1 . . . . . 973 VAL HG1 . 51888 1 274 . 1 . 1 120 120 VAL HG21 H 1 0.900 0.020 . 1 . . . . . 973 VAL HG2 . 51888 1 275 . 1 . 1 120 120 VAL HG22 H 1 0.900 0.020 . 1 . . . . . 973 VAL HG2 . 51888 1 276 . 1 . 1 120 120 VAL HG23 H 1 0.900 0.020 . 1 . . . . . 973 VAL HG2 . 51888 1 277 . 1 . 1 120 120 VAL C C 13 175.894 0.3 . 1 . . . . . 973 VAL C . 51888 1 278 . 1 . 1 120 120 VAL CA C 13 62.351 0.3 . 1 . . . . . 973 VAL CA . 51888 1 279 . 1 . 1 120 120 VAL CB C 13 31.977 0.3 . 1 . . . . . 973 VAL CB . 51888 1 280 . 1 . 1 120 120 VAL CG1 C 13 20.874 0.3 . 1 . . . . . 973 VAL CG1 . 51888 1 281 . 1 . 1 120 120 VAL N N 15 119.573 0.3 . 1 . . . . . 973 VAL N . 51888 1 282 . 1 . 1 121 121 ASN H H 1 8.421 0.020 . 1 . . . . . 974 ASN H . 51888 1 283 . 1 . 1 121 121 ASN HA H 1 4.770 0.020 . 1 . . . . . 974 ASN HA . 51888 1 284 . 1 . 1 121 121 ASN HB2 H 1 2.778 0.020 . 1 . . . . . 974 ASN HB2 . 51888 1 285 . 1 . 1 121 121 ASN HB3 H 1 2.778 0.020 . 1 . . . . . 974 ASN HB3 . 51888 1 286 . 1 . 1 121 121 ASN C C 13 174.148 0.3 . 1 . . . . . 974 ASN C . 51888 1 287 . 1 . 1 121 121 ASN CA C 13 53.166 0.3 . 1 . . . . . 974 ASN CA . 51888 1 288 . 1 . 1 121 121 ASN CB C 13 38.689 0.3 . 1 . . . . . 974 ASN CB . 51888 1 289 . 1 . 1 121 121 ASN N N 15 122.300 0.3 . 1 . . . . . 974 ASN N . 51888 1 290 . 1 . 1 122 122 SER H H 1 7.900 0.020 . 1 . . . . . 975 SER H . 51888 1 291 . 1 . 1 122 122 SER C C 13 178.371 0.3 . 1 . . . . . 975 SER C . 51888 1 292 . 1 . 1 122 122 SER CA C 13 59.621 0.3 . 1 . . . . . 975 SER CA . 51888 1 293 . 1 . 1 122 122 SER CB C 13 64.040 0.3 . 1 . . . . . 975 SER CB . 51888 1 294 . 1 . 1 122 122 SER N N 15 121.666 0.3 . 1 . . . . . 975 SER N . 51888 1 stop_ save_