################################### # 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 51704 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Histone H3 in 16-mer nucleosome arrays with 60bp linker DNA' _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 '3D (H)CANH' . . . 51704 1 2 '3D (H)CONH' . . . 51704 1 3 '3D (H)CO(CA)NH' . . . 51704 1 4 '3D (H)(CO)CA(CO)NH' . . . 51704 1 5 '3D (H)(CA)CB(CA)NH' . . . 51704 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 51704 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 45 45 GLY H H 1 9.509 0.00 . . . . . . . 44 GLY HN . 51704 1 2 . 1 . 1 45 45 GLY C C 13 174.486 0.00 . . . . . . . 44 GLY C . 51704 1 3 . 1 . 1 45 45 GLY CA C 13 45.878 0.00 . . . . . . . 44 GLY CA . 51704 1 4 . 1 . 1 45 45 GLY N N 15 119.079 0.00 . . . . . . . 44 GLY N . 51704 1 5 . 1 . 1 46 46 THR H H 1 8.484 0.00 . . . . . . . 45 THR HN . 51704 1 6 . 1 . 1 46 46 THR C C 13 177.255 0.00 . . . . . . . 45 THR C . 51704 1 7 . 1 . 1 46 46 THR CA C 13 66.358 0.02 . . . . . . . 45 THR CA . 51704 1 8 . 1 . 1 46 46 THR N N 15 118.555 1.53 . . . . . . . 45 THR N . 51704 1 9 . 1 . 1 47 47 VAL H H 1 8.486 0.00 . . . . . . . 46 VAL HN . 51704 1 10 . 1 . 1 47 47 VAL CA C 13 66.214 0.00 . . . . . . . 46 VAL CA . 51704 1 11 . 1 . 1 47 47 VAL N N 15 124.740 0.28 . . . . . . . 46 VAL N . 51704 1 12 . 1 . 1 48 48 ALA H H 1 7.887 0.00 . . . . . . . 47 ALA HN . 51704 1 13 . 1 . 1 48 48 ALA C C 13 179.683 0.00 . . . . . . . 47 ALA C . 51704 1 14 . 1 . 1 48 48 ALA CA C 13 56.137 0.00 . . . . . . . 47 ALA CA . 51704 1 15 . 1 . 1 48 48 ALA N N 15 125.361 0.00 . . . . . . . 47 ALA N . 51704 1 16 . 1 . 1 49 49 LEU H H 1 7.712 0.00 . . . . . . . 48 LEU HN . 51704 1 17 . 1 . 1 49 49 LEU C C 13 178.765 0.00 . . . . . . . 48 LEU C . 51704 1 18 . 1 . 1 49 49 LEU CA C 13 58.303 0.00 . . . . . . . 48 LEU CA . 51704 1 19 . 1 . 1 49 49 LEU N N 15 115.329 0.05 . . . . . . . 48 LEU N . 51704 1 20 . 1 . 1 50 50 ARG H H 1 7.147 0.00 . . . . . . . 49 ARG HN . 51704 1 21 . 1 . 1 50 50 ARG C C 13 179.859 0.00 . . . . . . . 49 ARG C . 51704 1 22 . 1 . 1 50 50 ARG CA C 13 60.256 0.23 . . . . . . . 49 ARG CA . 51704 1 23 . 1 . 1 50 50 ARG N N 15 118.661 1.33 . . . . . . . 49 ARG N . 51704 1 24 . 1 . 1 51 51 GLU H H 1 8.758 0.00 . . . . . . . 50 GLU HN . 51704 1 25 . 1 . 1 51 51 GLU C C 13 178.450 0.00 . . . . . . . 50 GLU C . 51704 1 26 . 1 . 1 51 51 GLU CA C 13 59.649 0.04 . . . . . . . 50 GLU CA . 51704 1 27 . 1 . 1 51 51 GLU N N 15 119.214 1.42 . . . . . . . 50 GLU N . 51704 1 28 . 1 . 1 52 52 ILE H H 1 8.257 0.00 . . . . . . . 51 ILE HN . 51704 1 29 . 1 . 1 52 52 ILE C C 13 177.520 0.00 . . . . . . . 51 ILE C . 51704 1 30 . 1 . 1 52 52 ILE CA C 13 66.282 0.03 . . . . . . . 51 ILE CA . 51704 1 31 . 1 . 1 52 52 ILE N N 15 120.252 1.53 . . . . . . . 51 ILE N . 51704 1 32 . 1 . 1 53 53 ARG H H 1 7.605 0.00 . . . . . . . 52 ARG HN . 51704 1 33 . 1 . 1 53 53 ARG C C 13 179.549 0.00 . . . . . . . 52 ARG C . 51704 1 34 . 1 . 1 53 53 ARG CA C 13 59.392 0.08 . . . . . . . 52 ARG CA . 51704 1 35 . 1 . 1 53 53 ARG N N 15 115.050 1.53 . . . . . . . 52 ARG N . 51704 1 36 . 1 . 1 54 54 ARG H H 1 7.907 0.00 . . . . . . . 53 ARG HN . 51704 1 37 . 1 . 1 54 54 ARG C C 13 179.648 0.00 . . . . . . . 53 ARG C . 51704 1 38 . 1 . 1 54 54 ARG CA C 13 59.224 0.01 . . . . . . . 53 ARG CA . 51704 1 39 . 1 . 1 54 54 ARG N N 15 117.494 1.51 . . . . . . . 53 ARG N . 51704 1 40 . 1 . 1 55 55 TYR H H 1 8.734 0.00 . . . . . . . 54 TYR HN . 51704 1 41 . 1 . 1 55 55 TYR C C 13 178.785 0.00 . . . . . . . 54 TYR C . 51704 1 42 . 1 . 1 55 55 TYR CA C 13 62.139 0.01 . . . . . . . 54 TYR CA . 51704 1 43 . 1 . 1 55 55 TYR N N 15 115.034 1.50 . . . . . . . 54 TYR N . 51704 1 44 . 1 . 1 56 56 GLN H H 1 8.602 0.00 . . . . . . . 55 GLN HN . 51704 1 45 . 1 . 1 56 56 GLN C C 13 177.740 0.00 . . . . . . . 55 GLN C . 51704 1 46 . 1 . 1 56 56 GLN CA C 13 59.220 0.00 . . . . . . . 55 GLN CA . 51704 1 47 . 1 . 1 56 56 GLN N N 15 117.691 0.05 . . . . . . . 55 GLN N . 51704 1 48 . 1 . 1 57 57 LYS H H 1 7.176 0.00 . . . . . . . 56 LYS HN . 51704 1 49 . 1 . 1 57 57 LYS C C 13 175.626 0.00 . . . . . . . 56 LYS C . 51704 1 50 . 1 . 1 57 57 LYS CA C 13 57.370 0.00 . . . . . . . 56 LYS CA . 51704 1 51 . 1 . 1 57 57 LYS N N 15 118.411 0.08 . . . . . . . 56 LYS N . 51704 1 52 . 1 . 1 58 58 SER H H 1 7.222 0.00 . . . . . . . 57 SER HN . 51704 1 53 . 1 . 1 58 58 SER C C 13 174.323 0.00 . . . . . . . 57 SER C . 51704 1 54 . 1 . 1 58 58 SER CA C 13 56.865 0.02 . . . . . . . 57 SER CA . 51704 1 55 . 1 . 1 58 58 SER N N 15 112.302 1.50 . . . . . . . 57 SER N . 51704 1 56 . 1 . 1 59 59 THR H H 1 8.588 0.00 . . . . . . . 58 THR HN . 51704 1 57 . 1 . 1 59 59 THR C C 13 174.385 0.00 . . . . . . . 58 THR C . 51704 1 58 . 1 . 1 59 59 THR CA C 13 61.252 0.03 . . . . . . . 58 THR CA . 51704 1 59 . 1 . 1 59 59 THR N N 15 106.626 1.53 . . . . . . . 58 THR N . 51704 1 60 . 1 . 1 60 60 GLU H H 1 8.829 0.00 . . . . . . . 59 GLU HN . 51704 1 61 . 1 . 1 60 60 GLU C C 13 175.892 0.00 . . . . . . . 59 GLU C . 51704 1 62 . 1 . 1 60 60 GLU CA C 13 56.460 0.00 . . . . . . . 59 GLU CA . 51704 1 63 . 1 . 1 60 60 GLU N N 15 124.994 0.01 . . . . . . . 59 GLU N . 51704 1 64 . 1 . 1 61 61 LEU H H 1 8.270 0.00 . . . . . . . 60 LEU HN . 51704 1 65 . 1 . 1 61 61 LEU C C 13 178.345 0.00 . . . . . . . 60 LEU C . 51704 1 66 . 1 . 1 61 61 LEU CA C 13 55.469 0.00 . . . . . . . 60 LEU CA . 51704 1 67 . 1 . 1 61 61 LEU N N 15 121.923 0.05 . . . . . . . 60 LEU N . 51704 1 68 . 1 . 1 62 62 LEU H H 1 12.023 0.00 . . . . . . . 61 LEU HN . 51704 1 69 . 1 . 1 62 62 LEU C C 13 178.199 0.00 . . . . . . . 61 LEU C . 51704 1 70 . 1 . 1 62 62 LEU CA C 13 55.975 0.00 . . . . . . . 61 LEU CA . 51704 1 71 . 1 . 1 62 62 LEU N N 15 129.089 0.07 . . . . . . . 61 LEU N . 51704 1 72 . 1 . 1 63 63 ILE H H 1 9.295 0.00 . . . . . . . 62 ILE HN . 51704 1 73 . 1 . 1 63 63 ILE C C 13 177.299 0.00 . . . . . . . 62 ILE C . 51704 1 74 . 1 . 1 63 63 ILE CA C 13 61.210 0.00 . . . . . . . 62 ILE CA . 51704 1 75 . 1 . 1 63 63 ILE N N 15 124.064 0.08 . . . . . . . 62 ILE N . 51704 1 76 . 1 . 1 64 64 ARG H H 1 8.262 0.00 . . . . . . . 63 ARG HN . 51704 1 77 . 1 . 1 64 64 ARG CA C 13 57.884 0.00 . . . . . . . 63 ARG CA . 51704 1 78 . 1 . 1 64 64 ARG N N 15 127.007 0.45 . . . . . . . 63 ARG N . 51704 1 79 . 1 . 1 65 65 LYS H H 1 8.456 0.00 . . . . . . . 64 LYS HN . 51704 1 80 . 1 . 1 65 65 LYS C C 13 180.466 0.00 . . . . . . . 64 LYS C . 51704 1 81 . 1 . 1 65 65 LYS CA C 13 61.416 0.00 . . . . . . . 64 LYS CA . 51704 1 82 . 1 . 1 65 65 LYS N N 15 124.575 0.00 . . . . . . . 64 LYS N . 51704 1 83 . 1 . 1 66 66 LEU H H 1 9.931 0.00 . . . . . . . 65 LEU HN . 51704 1 84 . 1 . 1 66 66 LEU CA C 13 59.636 0.01 . . . . . . . 65 LEU CA . 51704 1 85 . 1 . 1 66 66 LEU N N 15 121.543 1.74 . . . . . . . 65 LEU N . 51704 1 86 . 1 . 1 67 67 PRO C C 13 179.262 0.00 . . . . . . . 66 PRO C . 51704 1 87 . 1 . 1 68 68 PHE H H 1 7.263 0.00 . . . . . . . 67 PHE HN . 51704 1 88 . 1 . 1 68 68 PHE C C 13 175.913 0.00 . . . . . . . 67 PHE C . 51704 1 89 . 1 . 1 68 68 PHE CA C 13 63.119 0.02 . . . . . . . 67 PHE CA . 51704 1 90 . 1 . 1 68 68 PHE N N 15 117.150 1.50 . . . . . . . 67 PHE N . 51704 1 91 . 1 . 1 69 69 GLN H H 1 8.619 0.00 . . . . . . . 68 GLN HN . 51704 1 92 . 1 . 1 69 69 GLN CA C 13 59.722 0.00 . . . . . . . 68 GLN CA . 51704 1 93 . 1 . 1 69 69 GLN N N 15 119.490 0.05 . . . . . . . 68 GLN N . 51704 1 94 . 1 . 1 70 70 ARG H H 1 8.204 0.00 . . . . . . . 69 ARG HN . 51704 1 95 . 1 . 1 70 70 ARG CA C 13 60.373 0.02 . . . . . . . 69 ARG CA . 51704 1 96 . 1 . 1 70 70 ARG N N 15 115.297 1.56 . . . . . . . 69 ARG N . 51704 1 97 . 1 . 1 71 71 LEU H H 1 7.303 0.00 . . . . . . . 70 LEU HN . 51704 1 98 . 1 . 1 71 71 LEU C C 13 177.177 0.00 . . . . . . . 70 LEU C . 51704 1 99 . 1 . 1 71 71 LEU CA C 13 57.980 0.00 . . . . . . . 70 LEU CA . 51704 1 100 . 1 . 1 71 71 LEU N N 15 119.990 0.00 . . . . . . . 70 LEU N . 51704 1 101 . 1 . 1 72 72 VAL H H 1 7.692 0.00 . . . . . . . 71 VAL HN . 51704 1 102 . 1 . 1 72 72 VAL C C 13 177.097 0.00 . . . . . . . 71 VAL C . 51704 1 103 . 1 . 1 72 72 VAL CA C 13 66.671 0.02 . . . . . . . 71 VAL CA . 51704 1 104 . 1 . 1 72 72 VAL N N 15 116.622 1.48 . . . . . . . 71 VAL N . 51704 1 105 . 1 . 1 73 73 ARG H H 1 7.666 0.00 . . . . . . . 72 ARG HN . 51704 1 106 . 1 . 1 73 73 ARG CA C 13 59.491 0.00 . . . . . . . 72 ARG CA . 51704 1 107 . 1 . 1 73 73 ARG N N 15 115.534 1.51 . . . . . . . 72 ARG N . 51704 1 108 . 1 . 1 74 74 GLU C C 13 178.753 0.00 . . . . . . . 73 GLU C . 51704 1 109 . 1 . 1 75 75 ILE H H 1 8.113 0.00 . . . . . . . 74 ILE HN . 51704 1 110 . 1 . 1 75 75 ILE C C 13 178.356 0.00 . . . . . . . 74 ILE C . 51704 1 111 . 1 . 1 75 75 ILE CA C 13 64.542 0.00 . . . . . . . 74 ILE CA . 51704 1 112 . 1 . 1 75 75 ILE N N 15 119.645 1.49 . . . . . . . 74 ILE N . 51704 1 113 . 1 . 1 76 76 ALA H H 1 8.369 0.00 . . . . . . . 75 ALA HN . 51704 1 114 . 1 . 1 76 76 ALA C C 13 178.702 0.08 . . . . . . . 75 ALA C . 51704 1 115 . 1 . 1 76 76 ALA CA C 13 55.551 0.00 . . . . . . . 75 ALA CA . 51704 1 116 . 1 . 1 76 76 ALA N N 15 117.826 1.42 . . . . . . . 75 ALA N . 51704 1 117 . 1 . 1 77 77 GLN H H 1 7.542 0.00 . . . . . . . 76 GLN HN . 51704 1 118 . 1 . 1 77 77 GLN C C 13 176.605 0.00 . . . . . . . 76 GLN C . 51704 1 119 . 1 . 1 77 77 GLN N N 15 115.335 0.01 . . . . . . . 76 GLN N . 51704 1 120 . 1 . 1 78 78 ASP H H 1 7.259 0.00 . . . . . . . 77 ASP HN . 51704 1 121 . 1 . 1 78 78 ASP C C 13 176.393 0.00 . . . . . . . 77 ASP C . 51704 1 122 . 1 . 1 78 78 ASP N N 15 117.001 0.00 . . . . . . . 77 ASP N . 51704 1 123 . 1 . 1 79 79 PHE N N 15 117.895 0.00 . . . . . . . 78 PHE N . 51704 1 124 . 1 . 1 84 84 ARG H H 1 8.268 0.00 . . . . . . . 83 ARG HN . 51704 1 125 . 1 . 1 84 84 ARG CA C 13 54.590 0.00 . . . . . . . 83 ARG CA . 51704 1 126 . 1 . 1 84 84 ARG N N 15 121.203 0.00 . . . . . . . 83 ARG N . 51704 1 127 . 1 . 1 85 85 PHE H H 1 8.970 0.00 . . . . . . . 84 PHE HN . 51704 1 128 . 1 . 1 85 85 PHE C C 13 175.945 0.00 . . . . . . . 84 PHE C . 51704 1 129 . 1 . 1 85 85 PHE CA C 13 57.046 0.00 . . . . . . . 84 PHE CA . 51704 1 130 . 1 . 1 85 85 PHE N N 15 118.968 0.00 . . . . . . . 84 PHE N . 51704 1 131 . 1 . 1 86 86 GLN H H 1 8.260 0.00 . . . . . . . 85 GLN HN . 51704 1 132 . 1 . 1 86 86 GLN C C 13 179.012 0.00 . . . . . . . 85 GLN C . 51704 1 133 . 1 . 1 86 86 GLN CA C 13 56.600 0.03 . . . . . . . 85 GLN CA . 51704 1 134 . 1 . 1 86 86 GLN N N 15 118.550 1.47 . . . . . . . 85 GLN N . 51704 1 135 . 1 . 1 87 87 SER H H 1 9.528 0.00 . . . . . . . 86 SER HN . 51704 1 136 . 1 . 1 87 87 SER CA C 13 62.627 0.00 . . . . . . . 86 SER CA . 51704 1 137 . 1 . 1 87 87 SER N N 15 123.035 0.62 . . . . . . . 86 SER N . 51704 1 138 . 1 . 1 88 88 SER H H 1 8.715 0.00 . . . . . . . 87 SER HN . 51704 1 139 . 1 . 1 88 88 SER C C 13 176.014 0.00 . . . . . . . 87 SER C . 51704 1 140 . 1 . 1 88 88 SER CA C 13 60.966 0.01 . . . . . . . 87 SER CA . 51704 1 141 . 1 . 1 88 88 SER N N 15 113.692 1.57 . . . . . . . 87 SER N . 51704 1 142 . 1 . 1 89 89 ALA H H 1 7.306 0.00 . . . . . . . 88 ALA HN . 51704 1 143 . 1 . 1 89 89 ALA C C 13 178.978 0.00 . . . . . . . 88 ALA C . 51704 1 144 . 1 . 1 89 89 ALA CA C 13 55.630 0.04 . . . . . . . 88 ALA CA . 51704 1 145 . 1 . 1 89 89 ALA N N 15 122.204 1.49 . . . . . . . 88 ALA N . 51704 1 146 . 1 . 1 90 90 VAL H H 1 7.190 0.00 . . . . . . . 89 VAL HN . 51704 1 147 . 1 . 1 90 90 VAL CA C 13 67.034 0.02 . . . . . . . 89 VAL CA . 51704 1 148 . 1 . 1 90 90 VAL N N 15 115.587 1.48 . . . . . . . 89 VAL N . 51704 1 149 . 1 . 1 91 91 MET H H 1 7.591 0.00 . . . . . . . 90 MET HN . 51704 1 150 . 1 . 1 91 91 MET C C 13 177.932 0.00 . . . . . . . 90 MET C . 51704 1 151 . 1 . 1 91 91 MET CA C 13 57.712 0.00 . . . . . . . 90 MET CA . 51704 1 152 . 1 . 1 91 91 MET N N 15 117.620 0.00 . . . . . . . 90 MET N . 51704 1 153 . 1 . 1 92 92 ALA H H 1 7.899 0.00 . . . . . . . 91 ALA HN . 51704 1 154 . 1 . 1 92 92 ALA C C 13 179.258 0.00 . . . . . . . 91 ALA C . 51704 1 155 . 1 . 1 92 92 ALA CA C 13 55.224 0.02 . . . . . . . 91 ALA CA . 51704 1 156 . 1 . 1 92 92 ALA N N 15 121.906 1.52 . . . . . . . 91 ALA N . 51704 1 157 . 1 . 1 93 93 LEU H H 1 7.736 0.00 . . . . . . . 92 LEU HN . 51704 1 158 . 1 . 1 93 93 LEU C C 13 179.805 0.00 . . . . . . . 92 LEU C . 51704 1 159 . 1 . 1 93 93 LEU CA C 13 57.954 0.00 . . . . . . . 92 LEU CA . 51704 1 160 . 1 . 1 93 93 LEU N N 15 116.031 0.10 . . . . . . . 92 LEU N . 51704 1 161 . 1 . 1 94 94 GLN H H 1 8.967 0.00 . . . . . . . 93 GLN HN . 51704 1 162 . 1 . 1 94 94 GLN CA C 13 61.005 0.01 . . . . . . . 93 GLN CA . 51704 1 163 . 1 . 1 94 94 GLN N N 15 125.017 1.49 . . . . . . . 93 GLN N . 51704 1 164 . 1 . 1 95 95 GLU H H 1 8.750 0.00 . . . . . . . 94 GLU HN . 51704 1 165 . 1 . 1 95 95 GLU C C 13 180.595 0.00 . . . . . . . 94 GLU C . 51704 1 166 . 1 . 1 95 95 GLU CA C 13 59.810 0.00 . . . . . . . 94 GLU CA . 51704 1 167 . 1 . 1 95 95 GLU N N 15 119.152 0.00 . . . . . . . 94 GLU N . 51704 1 168 . 1 . 1 96 96 ALA H H 1 8.353 0.00 . . . . . . . 95 ALA HN . 51704 1 169 . 1 . 1 96 96 ALA C C 13 180.525 0.00 . . . . . . . 95 ALA C . 51704 1 170 . 1 . 1 96 96 ALA CA C 13 55.442 0.00 . . . . . . . 95 ALA CA . 51704 1 171 . 1 . 1 96 96 ALA N N 15 119.531 0.23 . . . . . . . 95 ALA N . 51704 1 172 . 1 . 1 97 97 SER H H 1 8.312 0.00 . . . . . . . 96 SER HN . 51704 1 173 . 1 . 1 97 97 SER C C 13 175.631 0.00 . . . . . . . 96 SER C . 51704 1 174 . 1 . 1 97 97 SER CA C 13 63.005 0.01 . . . . . . . 96 SER CA . 51704 1 175 . 1 . 1 97 97 SER N N 15 114.869 1.48 . . . . . . . 96 SER N . 51704 1 176 . 1 . 1 98 98 GLU H H 1 8.688 0.00 . . . . . . . 97 GLU HN . 51704 1 177 . 1 . 1 98 98 GLU CA C 13 62.325 0.02 . . . . . . . 97 GLU CA . 51704 1 178 . 1 . 1 98 98 GLU N N 15 120.523 1.44 . . . . . . . 97 GLU N . 51704 1 179 . 1 . 1 99 99 ALA H H 1 7.499 0.00 . . . . . . . 98 ALA HN . 51704 1 180 . 1 . 1 99 99 ALA CA C 13 55.306 0.03 . . . . . . . 98 ALA CA . 51704 1 181 . 1 . 1 99 99 ALA N N 15 117.700 1.50 . . . . . . . 98 ALA N . 51704 1 182 . 1 . 1 100 100 TYR H H 1 7.728 0.00 . . . . . . . 99 TYR HN . 51704 1 183 . 1 . 1 100 100 TYR C C 13 177.681 0.00 . . . . . . . 99 TYR C . 51704 1 184 . 1 . 1 100 100 TYR CA C 13 60.511 0.01 . . . . . . . 99 TYR CA . 51704 1 185 . 1 . 1 100 100 TYR N N 15 117.470 1.56 . . . . . . . 99 TYR N . 51704 1 186 . 1 . 1 101 101 LEU H H 1 8.124 0.01 . . . . . . . 100 LEU HN . 51704 1 187 . 1 . 1 101 101 LEU C C 13 177.988 0.00 . . . . . . . 100 LEU C . 51704 1 188 . 1 . 1 101 101 LEU CA C 13 57.495 0.00 . . . . . . . 100 LEU CA . 51704 1 189 . 1 . 1 101 101 LEU N N 15 119.569 0.06 . . . . . . . 100 LEU N . 51704 1 190 . 1 . 1 102 102 VAL H H 1 8.675 0.00 . . . . . . . 101 VAL HN . 51704 1 191 . 1 . 1 102 102 VAL CA C 13 67.968 0.00 . . . . . . . 101 VAL CA . 51704 1 192 . 1 . 1 102 102 VAL N N 15 119.582 0.10 . . . . . . . 101 VAL N . 51704 1 193 . 1 . 1 103 103 ALA H H 1 7.297 0.00 . . . . . . . 102 ALA HN . 51704 1 194 . 1 . 1 103 103 ALA C C 13 180.168 0.00 . . . . . . . 102 ALA C . 51704 1 195 . 1 . 1 103 103 ALA CA C 13 54.598 0.02 . . . . . . . 102 ALA CA . 51704 1 196 . 1 . 1 103 103 ALA N N 15 118.349 1.56 . . . . . . . 102 ALA N . 51704 1 197 . 1 . 1 104 104 LEU H H 1 7.866 0.00 . . . . . . . 103 LEU HN . 51704 1 198 . 1 . 1 104 104 LEU C C 13 181.120 0.00 . . . . . . . 103 LEU C . 51704 1 199 . 1 . 1 104 104 LEU CA C 13 57.617 0.00 . . . . . . . 103 LEU CA . 51704 1 200 . 1 . 1 104 104 LEU N N 15 120.450 0.07 . . . . . . . 103 LEU N . 51704 1 201 . 1 . 1 105 105 PHE H H 1 9.067 0.00 . . . . . . . 104 PHE HN . 51704 1 202 . 1 . 1 105 105 PHE C C 13 177.651 0.00 . . . . . . . 104 PHE C . 51704 1 203 . 1 . 1 105 105 PHE CA C 13 62.540 0.02 . . . . . . . 104 PHE CA . 51704 1 204 . 1 . 1 105 105 PHE N N 15 123.299 1.40 . . . . . . . 104 PHE N . 51704 1 205 . 1 . 1 106 106 GLU H H 1 8.224 0.00 . . . . . . . 105 GLU HN . 51704 1 206 . 1 . 1 106 106 GLU C C 13 179.419 0.00 . . . . . . . 105 GLU C . 51704 1 207 . 1 . 1 106 106 GLU CA C 13 59.981 0.01 . . . . . . . 105 GLU CA . 51704 1 208 . 1 . 1 106 106 GLU N N 15 120.576 1.51 . . . . . . . 105 GLU N . 51704 1 209 . 1 . 1 107 107 ASP H H 1 7.615 0.00 . . . . . . . 106 ASP HN . 51704 1 210 . 1 . 1 107 107 ASP C C 13 178.288 0.00 . . . . . . . 106 ASP C . 51704 1 211 . 1 . 1 107 107 ASP CA C 13 58.000 0.00 . . . . . . . 106 ASP CA . 51704 1 212 . 1 . 1 107 107 ASP N N 15 121.035 0.03 . . . . . . . 106 ASP N . 51704 1 213 . 1 . 1 108 108 THR H H 1 8.764 0.00 . . . . . . . 107 THR HN . 51704 1 214 . 1 . 1 108 108 THR C C 13 176.408 0.00 . . . . . . . 107 THR C . 51704 1 215 . 1 . 1 108 108 THR N N 15 119.395 0.00 . . . . . . . 107 THR N . 51704 1 216 . 1 . 1 109 109 ASN H H 1 8.521 0.00 . . . . . . . 108 ASN HN . 51704 1 217 . 1 . 1 109 109 ASN C C 13 177.596 0.00 . . . . . . . 108 ASN C . 51704 1 218 . 1 . 1 109 109 ASN N N 15 121.963 0.00 . . . . . . . 108 ASN N . 51704 1 219 . 1 . 1 110 110 LEU H H 1 7.482 0.00 . . . . . . . 109 LEU HN . 51704 1 220 . 1 . 1 110 110 LEU C C 13 181.086 0.00 . . . . . . . 109 LEU C . 51704 1 221 . 1 . 1 110 110 LEU CA C 13 58.174 0.00 . . . . . . . 109 LEU CA . 51704 1 222 . 1 . 1 110 110 LEU N N 15 113.746 1.63 . . . . . . . 109 LEU N . 51704 1 223 . 1 . 1 111 111 CYS H H 1 7.656 0.00 . . . . . . . 110 CYS HN . 51704 1 224 . 1 . 1 111 111 CYS C C 13 176.059 0.00 . . . . . . . 110 CYS C . 51704 1 225 . 1 . 1 111 111 CYS CA C 13 64.679 0.03 . . . . . . . 110 CYS CA . 51704 1 226 . 1 . 1 111 111 CYS N N 15 117.944 1.53 . . . . . . . 110 CYS N . 51704 1 227 . 1 . 1 112 112 ALA H H 1 8.000 0.00 . . . . . . . 111 ALA HN . 51704 1 228 . 1 . 1 112 112 ALA C C 13 179.945 0.00 . . . . . . . 111 ALA C . 51704 1 229 . 1 . 1 112 112 ALA CA C 13 56.304 0.01 . . . . . . . 111 ALA CA . 51704 1 230 . 1 . 1 112 112 ALA N N 15 124.931 1.48 . . . . . . . 111 ALA N . 51704 1 231 . 1 . 1 113 113 ILE H H 1 8.421 0.00 . . . . . . . 112 ILE HN . 51704 1 232 . 1 . 1 113 113 ILE C C 13 181.558 0.00 . . . . . . . 112 ILE C . 51704 1 233 . 1 . 1 113 113 ILE CA C 13 64.546 0.00 . . . . . . . 112 ILE CA . 51704 1 234 . 1 . 1 113 113 ILE N N 15 119.448 0.02 . . . . . . . 112 ILE N . 51704 1 235 . 1 . 1 114 114 HIS H H 1 8.105 0.00 . . . . . . . 113 HIS HN . 51704 1 236 . 1 . 1 114 114 HIS C C 13 175.650 0.00 . . . . . . . 113 HIS C . 51704 1 237 . 1 . 1 114 114 HIS CA C 13 59.844 0.01 . . . . . . . 113 HIS CA . 51704 1 238 . 1 . 1 114 114 HIS N N 15 122.351 1.50 . . . . . . . 113 HIS N . 51704 1 239 . 1 . 1 115 115 ALA H H 1 7.268 0.00 . . . . . . . 114 ALA HN . 51704 1 240 . 1 . 1 115 115 ALA C C 13 175.079 0.00 . . . . . . . 114 ALA C . 51704 1 241 . 1 . 1 115 115 ALA CA C 13 51.176 0.02 . . . . . . . 114 ALA CA . 51704 1 242 . 1 . 1 115 115 ALA N N 15 117.168 1.49 . . . . . . . 114 ALA N . 51704 1 243 . 1 . 1 116 116 LYS H H 1 8.203 0.00 . . . . . . . 115 LYS HN . 51704 1 244 . 1 . 1 116 116 LYS C C 13 175.223 0.00 . . . . . . . 115 LYS C . 51704 1 245 . 1 . 1 116 116 LYS CA C 13 57.386 0.01 . . . . . . . 115 LYS CA . 51704 1 246 . 1 . 1 116 116 LYS N N 15 113.090 1.49 . . . . . . . 115 LYS N . 51704 1 247 . 1 . 1 117 117 ARG H H 1 7.921 0.00 . . . . . . . 116 ARG HN . 51704 1 248 . 1 . 1 117 117 ARG C C 13 175.533 0.00 . . . . . . . 116 ARG C . 51704 1 249 . 1 . 1 117 117 ARG CA C 13 55.307 0.04 . . . . . . . 116 ARG CA . 51704 1 250 . 1 . 1 117 117 ARG N N 15 117.805 1.47 . . . . . . . 116 ARG N . 51704 1 251 . 1 . 1 118 118 VAL H H 1 8.125 0.00 . . . . . . . 117 VAL HN . 51704 1 252 . 1 . 1 118 118 VAL C C 13 174.003 0.00 . . . . . . . 117 VAL C . 51704 1 253 . 1 . 1 118 118 VAL CA C 13 60.788 0.02 . . . . . . . 117 VAL CA . 51704 1 254 . 1 . 1 118 118 VAL N N 15 107.692 1.48 . . . . . . . 117 VAL N . 51704 1 255 . 1 . 1 119 119 THR H H 1 7.548 0.00 . . . . . . . 118 THR HN . 51704 1 256 . 1 . 1 119 119 THR C C 13 174.582 0.00 . . . . . . . 118 THR C . 51704 1 257 . 1 . 1 119 119 THR CA C 13 61.124 0.01 . . . . . . . 118 THR CA . 51704 1 258 . 1 . 1 119 119 THR N N 15 118.841 1.46 . . . . . . . 118 THR N . 51704 1 259 . 1 . 1 120 120 ILE H H 1 7.925 0.01 . . . . . . . 119 ILE HN . 51704 1 260 . 1 . 1 120 120 ILE C C 13 175.297 0.00 . . . . . . . 119 ILE C . 51704 1 261 . 1 . 1 120 120 ILE CA C 13 61.016 0.00 . . . . . . . 119 ILE CA . 51704 1 262 . 1 . 1 120 120 ILE N N 15 116.959 1.39 . . . . . . . 119 ILE N . 51704 1 263 . 1 . 1 121 121 MET H H 1 9.989 0.00 . . . . . . . 120 MET HN . 51704 1 264 . 1 . 1 121 121 MET CA C 13 54.099 0.02 . . . . . . . 120 MET CA . 51704 1 265 . 1 . 1 121 121 MET N N 15 121.502 1.52 . . . . . . . 120 MET N . 51704 1 266 . 1 . 1 122 122 PRO C C 13 177.473 0.00 . . . . . . . 121 PRO C . 51704 1 267 . 1 . 1 123 123 LYS H H 1 8.629 0.00 . . . . . . . 122 LYS HN . 51704 1 268 . 1 . 1 123 123 LYS C C 13 178.503 0.00 . . . . . . . 122 LYS C . 51704 1 269 . 1 . 1 123 123 LYS CA C 13 58.740 0.02 . . . . . . . 122 LYS CA . 51704 1 270 . 1 . 1 123 123 LYS N N 15 111.267 1.50 . . . . . . . 122 LYS N . 51704 1 271 . 1 . 1 124 124 ASP H H 1 8.082 0.00 . . . . . . . 123 ASP HN . 51704 1 272 . 1 . 1 124 124 ASP C C 13 176.679 0.00 . . . . . . . 123 ASP C . 51704 1 273 . 1 . 1 124 124 ASP CA C 13 58.448 0.00 . . . . . . . 123 ASP CA . 51704 1 274 . 1 . 1 124 124 ASP N N 15 122.167 0.06 . . . . . . . 123 ASP N . 51704 1 275 . 1 . 1 125 125 ILE H H 1 6.854 0.00 . . . . . . . 124 ILE HN . 51704 1 276 . 1 . 1 125 125 ILE CA C 13 64.446 0.00 . . . . . . . 124 ILE CA . 51704 1 277 . 1 . 1 125 125 ILE N N 15 119.480 0.03 . . . . . . . 124 ILE N . 51704 1 278 . 1 . 1 126 126 GLN H H 1 8.157 0.00 . . . . . . . 125 GLN HN . 51704 1 279 . 1 . 1 126 126 GLN C C 13 179.106 0.00 . . . . . . . 125 GLN C . 51704 1 280 . 1 . 1 126 126 GLN CA C 13 58.445 0.00 . . . . . . . 125 GLN CA . 51704 1 281 . 1 . 1 126 126 GLN N N 15 116.833 0.00 . . . . . . . 125 GLN N . 51704 1 282 . 1 . 1 127 127 LEU H H 1 7.689 0.00 . . . . . . . 126 LEU HN . 51704 1 283 . 1 . 1 127 127 LEU CA C 13 58.265 0.00 . . . . . . . 126 LEU CA . 51704 1 284 . 1 . 1 127 127 LEU N N 15 121.747 0.05 . . . . . . . 126 LEU N . 51704 1 285 . 1 . 1 128 128 ALA H H 1 7.817 0.00 . . . . . . . 127 ALA HN . 51704 1 286 . 1 . 1 128 128 ALA C C 13 179.872 0.00 . . . . . . . 127 ALA C . 51704 1 287 . 1 . 1 128 128 ALA CA C 13 55.892 0.03 . . . . . . . 127 ALA CA . 51704 1 288 . 1 . 1 128 128 ALA N N 15 118.568 1.58 . . . . . . . 127 ALA N . 51704 1 289 . 1 . 1 129 129 ARG H H 1 8.447 0.00 . . . . . . . 128 ARG HN . 51704 1 290 . 1 . 1 129 129 ARG C C 13 177.893 0.00 . . . . . . . 128 ARG C . 51704 1 291 . 1 . 1 129 129 ARG CA C 13 61.096 0.00 . . . . . . . 128 ARG CA . 51704 1 292 . 1 . 1 129 129 ARG N N 15 113.066 1.51 . . . . . . . 128 ARG N . 51704 1 293 . 1 . 1 130 130 ARG H H 1 7.970 0.00 . . . . . . . 129 ARG HN . 51704 1 294 . 1 . 1 130 130 ARG C C 13 180.349 0.00 . . . . . . . 129 ARG C . 51704 1 295 . 1 . 1 130 130 ARG CA C 13 58.739 0.04 . . . . . . . 129 ARG CA . 51704 1 296 . 1 . 1 130 130 ARG N N 15 119.772 1.50 . . . . . . . 129 ARG N . 51704 1 297 . 1 . 1 131 131 ILE H H 1 8.448 0.00 . . . . . . . 130 ILE HN . 51704 1 298 . 1 . 1 131 131 ILE CA C 13 59.956 4.27 . . . . . . . 130 ILE CA . 51704 1 299 . 1 . 1 131 131 ILE N N 15 120.897 1.46 . . . . . . . 130 ILE N . 51704 1 300 . 1 . 1 132 132 ARG H H 1 8.088 0.00 . . . . . . . 131 ARG HN . 51704 1 301 . 1 . 1 132 132 ARG CA C 13 58.302 0.00 . . . . . . . 131 ARG CA . 51704 1 302 . 1 . 1 132 132 ARG N N 15 117.221 0.00 . . . . . . . 131 ARG N . 51704 1 stop_ save_