################################### # 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 51086 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'TbRI bound to TGM-1 D2 Chemical Shift Assignment' _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 ; If the chemical shift value for an atom is derived from multiple experiments, the error is set as the standard deviation of the set of chemical shift values. If the chemical shift value is derived from a single experiment, for 1H the error is set as 0.05, for 13C the error is set as 0.2, and for 15N the error is set as 0.2. ; _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' . . . 51086 1 2 '3D HNCO' . . . 51086 1 3 '3D HN(CA)CO' . . . 51086 1 4 '3D HNCA' . . . 51086 1 5 '3D HNCA' . . . 51086 1 6 '3D HNCACB' . . . 51086 1 7 '3D HNCACB' . . . 51086 1 8 '3D CBCA(CO)NH' . . . 51086 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 . . 51086 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ALA C C 13 177.667 0.000 . 1 . . . . . 31 A C . 51086 1 2 . 1 . 1 1 1 ALA CA C 13 52.635 0.000 . 1 . . . . . 31 A CA . 51086 1 3 . 1 . 1 1 1 ALA CB C 13 19.355 0.000 . 1 . . . . . 31 A CB . 51086 1 4 . 1 . 1 2 2 THR H H 1 8.117 0.003 . 1 . . . . . 32 T H . 51086 1 5 . 1 . 1 2 2 THR C C 13 173.480 0.050 . 1 . . . . . 32 T C . 51086 1 6 . 1 . 1 2 2 THR CA C 13 61.651 0.000 . 1 . . . . . 32 T CA . 51086 1 7 . 1 . 1 2 2 THR CB C 13 69.751 0.000 . 1 . . . . . 32 T CB . 51086 1 8 . 1 . 1 2 2 THR N N 15 113.969 0.008 . 1 . . . . . 32 T N . 51086 1 9 . 1 . 1 3 3 ALA H H 1 8.175 0.004 . 1 . . . . . 33 A H . 51086 1 10 . 1 . 1 3 3 ALA C C 13 175.809 0.035 . 1 . . . . . 33 A C . 51086 1 11 . 1 . 1 3 3 ALA CA C 13 52.097 0.008 . 1 . . . . . 33 A CA . 51086 1 12 . 1 . 1 3 3 ALA CB C 13 19.356 0.012 . 1 . . . . . 33 A CB . 51086 1 13 . 1 . 1 3 3 ALA N N 15 127.689 0.015 . 1 . . . . . 33 A N . 51086 1 14 . 1 . 1 4 4 LEU H H 1 8.170 0.001 . 1 . . . . . 34 L H . 51086 1 15 . 1 . 1 4 4 LEU C C 13 174.348 0.000 . 1 . . . . . 34 L C . 51086 1 16 . 1 . 1 4 4 LEU CA C 13 55.005 0.000 . 1 . . . . . 34 L CA . 51086 1 17 . 1 . 1 4 4 LEU CB C 13 43.409 0.000 . 1 . . . . . 34 L CB . 51086 1 18 . 1 . 1 4 4 LEU N N 15 125.807 0.000 . 1 . . . . . 34 L N . 51086 1 19 . 1 . 1 5 5 GLN H H 1 8.240 0.003 . 1 . . . . . 35 Q H . 51086 1 20 . 1 . 1 5 5 GLN C C 13 175.048 0.042 . 1 . . . . . 35 Q C . 51086 1 21 . 1 . 1 5 5 GLN CA C 13 53.986 0.015 . 1 . . . . . 35 Q CA . 51086 1 22 . 1 . 1 5 5 GLN CB C 13 31.377 0.000 . 1 . . . . . 35 Q CB . 51086 1 23 . 1 . 1 5 5 GLN N N 15 123.143 0.000 . 1 . . . . . 35 Q N . 51086 1 24 . 1 . 1 6 6 CYS H H 1 9.200 0.005 . 1 . . . . . 36 C H . 51086 1 25 . 1 . 1 6 6 CYS C C 13 173.877 0.047 . 1 . . . . . 36 C C . 51086 1 26 . 1 . 1 6 6 CYS CA C 13 51.283 0.000 . 1 . . . . . 36 C CA . 51086 1 27 . 1 . 1 6 6 CYS N N 15 118.928 0.000 . 1 . . . . . 36 C N . 51086 1 28 . 1 . 1 7 7 PHE H H 1 9.505 0.000 . 1 . . . . . 37 F H . 51086 1 29 . 1 . 1 7 7 PHE C C 13 173.199 0.000 . 1 . . . . . 37 F C . 51086 1 30 . 1 . 1 7 7 PHE CA C 13 55.810 0.000 . 1 . . . . . 37 F CA . 51086 1 31 . 1 . 1 7 7 PHE CB C 13 31.484 0.000 . 1 . . . . . 37 F CB . 51086 1 32 . 1 . 1 7 7 PHE N N 15 123.471 0.000 . 1 . . . . . 37 F N . 51086 1 33 . 1 . 1 8 8 CYS H H 1 8.398 0.009 . 1 . . . . . 38 C H . 51086 1 34 . 1 . 1 8 8 CYS C C 13 175.716 0.000 . 1 . . . . . 38 C C . 51086 1 35 . 1 . 1 8 8 CYS CA C 13 60.912 0.017 . 1 . . . . . 38 C CA . 51086 1 36 . 1 . 1 8 8 CYS CB C 13 38.993 0.000 . 1 . . . . . 38 C CB . 51086 1 37 . 1 . 1 8 8 CYS N N 15 117.409 0.000 . 1 . . . . . 38 C N . 51086 1 38 . 1 . 1 9 9 HIS H H 1 8.395 0.004 . 1 . . . . . 39 H H . 51086 1 39 . 1 . 1 9 9 HIS C C 13 175.690 0.054 . 1 . . . . . 39 H C . 51086 1 40 . 1 . 1 9 9 HIS CA C 13 55.895 0.006 . 1 . . . . . 39 H CA . 51086 1 41 . 1 . 1 9 9 HIS CB C 13 30.652 0.000 . 1 . . . . . 39 H CB . 51086 1 42 . 1 . 1 9 9 HIS N N 15 125.600 0.000 . 1 . . . . . 39 H N . 51086 1 43 . 1 . 1 10 10 LEU H H 1 8.315 0.004 . 1 . . . . . 40 L H . 51086 1 44 . 1 . 1 10 10 LEU C C 13 175.074 0.000 . 1 . . . . . 40 L C . 51086 1 45 . 1 . 1 10 10 LEU CA C 13 52.874 0.000 . 1 . . . . . 40 L CA . 51086 1 46 . 1 . 1 10 10 LEU CB C 13 41.710 0.000 . 1 . . . . . 40 L CB . 51086 1 47 . 1 . 1 10 10 LEU N N 15 125.460 0.000 . 1 . . . . . 40 L N . 51086 1 48 . 1 . 1 13 13 LYS C C 13 176.076 0.000 . 1 . . . . . 43 K C . 51086 1 49 . 1 . 1 13 13 LYS CA C 13 57.253 0.000 . 1 . . . . . 43 K CA . 51086 1 50 . 1 . 1 13 13 LYS CB C 13 32.044 0.000 . 1 . . . . . 43 K CB . 51086 1 51 . 1 . 1 14 14 ASP H H 1 6.954 0.074 . 1 . . . . . 44 D H . 51086 1 52 . 1 . 1 14 14 ASP C C 13 175.816 0.000 . 1 . . . . . 44 D C . 51086 1 53 . 1 . 1 14 14 ASP CA C 13 53.121 0.038 . 1 . . . . . 44 D CA . 51086 1 54 . 1 . 1 14 14 ASP CB C 13 42.304 0.000 . 1 . . . . . 44 D CB . 51086 1 55 . 1 . 1 14 14 ASP N N 15 118.452 0.006 . 1 . . . . . 44 D N . 51086 1 56 . 1 . 1 15 15 ASN H H 1 8.274 0.004 . 1 . . . . . 45 N H . 51086 1 57 . 1 . 1 15 15 ASN C C 13 174.945 0.044 . 1 . . . . . 45 N C . 51086 1 58 . 1 . 1 15 15 ASN CA C 13 54.618 0.027 . 1 . . . . . 45 N CA . 51086 1 59 . 1 . 1 15 15 ASN CB C 13 37.010 0.000 . 1 . . . . . 45 N CB . 51086 1 60 . 1 . 1 15 15 ASN N N 15 116.591 0.000 . 1 . . . . . 45 N N . 51086 1 61 . 1 . 1 16 16 PHE H H 1 7.528 0.005 . 1 . . . . . 46 F H . 51086 1 62 . 1 . 1 16 16 PHE C C 13 174.914 0.000 . 1 . . . . . 46 F C . 51086 1 63 . 1 . 1 16 16 PHE CA C 13 60.011 0.000 . 1 . . . . . 46 F CA . 51086 1 64 . 1 . 1 16 16 PHE CB C 13 35.765 0.000 . 1 . . . . . 46 F CB . 51086 1 65 . 1 . 1 16 16 PHE N N 15 109.457 0.003 . 1 . . . . . 46 F N . 51086 1 66 . 1 . 1 17 17 THR H H 1 7.148 0.004 . 1 . . . . . 47 T H . 51086 1 67 . 1 . 1 17 17 THR C C 13 172.484 0.046 . 1 . . . . . 47 T C . 51086 1 68 . 1 . 1 17 17 THR CA C 13 60.998 0.025 . 1 . . . . . 47 T CA . 51086 1 69 . 1 . 1 17 17 THR CB C 13 73.300 0.000 . 1 . . . . . 47 T CB . 51086 1 70 . 1 . 1 17 17 THR N N 15 112.395 0.015 . 1 . . . . . 47 T N . 51086 1 71 . 1 . 1 18 18 CYS H H 1 8.931 0.005 . 1 . . . . . 48 C H . 51086 1 72 . 1 . 1 18 18 CYS C C 13 171.321 0.000 . 1 . . . . . 48 C C . 51086 1 73 . 1 . 1 18 18 CYS CA C 13 52.983 0.010 . 1 . . . . . 48 C CA . 51086 1 74 . 1 . 1 18 18 CYS CB C 13 47.403 0.000 . 1 . . . . . 48 C CB . 51086 1 75 . 1 . 1 18 18 CYS N N 15 119.216 0.000 . 1 . . . . . 48 C N . 51086 1 76 . 1 . 1 19 19 VAL H H 1 8.496 0.002 . 1 . . . . . 49 V H . 51086 1 77 . 1 . 1 19 19 VAL C C 13 175.863 0.066 . 1 . . . . . 49 V C . 51086 1 78 . 1 . 1 19 19 VAL CA C 13 59.912 0.073 . 1 . . . . . 49 V CA . 51086 1 79 . 1 . 1 19 19 VAL CB C 13 33.517 0.000 . 1 . . . . . 49 V CB . 51086 1 80 . 1 . 1 19 19 VAL N N 15 120.663 0.000 . 1 . . . . . 49 V N . 51086 1 81 . 1 . 1 20 20 THR H H 1 9.191 0.004 . 1 . . . . . 50 T H . 51086 1 82 . 1 . 1 20 20 THR C C 13 170.515 0.000 . 1 . . . . . 50 T C . 51086 1 83 . 1 . 1 20 20 THR CA C 13 59.743 0.103 . 1 . . . . . 50 T CA . 51086 1 84 . 1 . 1 20 20 THR CB C 13 70.951 0.000 . 1 . . . . . 50 T CB . 51086 1 85 . 1 . 1 20 20 THR N N 15 121.322 0.000 . 1 . . . . . 50 T N . 51086 1 86 . 1 . 1 21 21 ASP H H 1 8.012 0.008 . 1 . . . . . 51 D H . 51086 1 87 . 1 . 1 21 21 ASP C C 13 176.301 0.041 . 1 . . . . . 51 D C . 51086 1 88 . 1 . 1 21 21 ASP CA C 13 52.794 0.032 . 1 . . . . . 51 D CA . 51086 1 89 . 1 . 1 21 21 ASP CB C 13 40.882 0.000 . 1 . . . . . 51 D CB . 51086 1 90 . 1 . 1 21 21 ASP N N 15 122.146 0.015 . 1 . . . . . 51 D N . 51086 1 91 . 1 . 1 22 22 GLY H H 1 8.434 0.003 . 1 . . . . . 52 G H . 51086 1 92 . 1 . 1 22 22 GLY C C 13 172.345 0.000 . 1 . . . . . 52 G C . 51086 1 93 . 1 . 1 22 22 GLY CA C 13 44.510 0.069 . 1 . . . . . 52 G CA . 51086 1 94 . 1 . 1 22 22 GLY N N 15 112.479 0.000 . 1 . . . . . 52 G N . 51086 1 95 . 1 . 1 23 23 LEU H H 1 8.697 0.003 . 1 . . . . . 53 L H . 51086 1 96 . 1 . 1 23 23 LEU C C 13 174.934 0.000 . 1 . . . . . 53 L C . 51086 1 97 . 1 . 1 23 23 LEU CA C 13 53.350 0.008 . 1 . . . . . 53 L CA . 51086 1 98 . 1 . 1 23 23 LEU CB C 13 47.050 0.000 . 1 . . . . . 53 L CB . 51086 1 99 . 1 . 1 23 23 LEU N N 15 123.376 0.000 . 1 . . . . . 53 L N . 51086 1 100 . 1 . 1 24 24 CYS H H 1 8.227 0.004 . 1 . . . . . 54 C H . 51086 1 101 . 1 . 1 24 24 CYS C C 13 174.024 0.000 . 1 . . . . . 54 C C . 51086 1 102 . 1 . 1 24 24 CYS CA C 13 52.297 0.010 . 1 . . . . . 54 C CA . 51086 1 103 . 1 . 1 24 24 CYS CB C 13 36.790 0.000 . 1 . . . . . 54 C CB . 51086 1 104 . 1 . 1 24 24 CYS N N 15 115.121 0.000 . 1 . . . . . 54 C N . 51086 1 105 . 1 . 1 25 25 PHE H H 1 8.726 0.002 . 1 . . . . . 55 F H . 51086 1 106 . 1 . 1 25 25 PHE C C 13 175.631 0.000 . 1 . . . . . 55 F C . 51086 1 107 . 1 . 1 25 25 PHE CA C 13 56.525 0.025 . 1 . . . . . 55 F CA . 51086 1 108 . 1 . 1 25 25 PHE CB C 13 43.682 0.000 . 1 . . . . . 55 F CB . 51086 1 109 . 1 . 1 25 25 PHE N N 15 122.224 0.000 . 1 . . . . . 55 F N . 51086 1 110 . 1 . 1 26 26 VAL H H 1 8.833 0.002 . 1 . . . . . 56 V H . 51086 1 111 . 1 . 1 26 26 VAL CA C 13 59.574 0.033 . 1 . . . . . 56 V CA . 51086 1 112 . 1 . 1 26 26 VAL N N 15 131.706 0.000 . 1 . . . . . 56 V N . 51086 1 113 . 1 . 1 27 27 SER H H 1 8.852 0.002 . 1 . . . . . 57 S H . 51086 1 114 . 1 . 1 27 27 SER C C 13 173.128 0.000 . 1 . . . . . 57 S C . 51086 1 115 . 1 . 1 27 27 SER CA C 13 55.518 0.022 . 1 . . . . . 57 S CA . 51086 1 116 . 1 . 1 27 27 SER CB C 13 67.281 0.000 . 1 . . . . . 57 S CB . 51086 1 117 . 1 . 1 27 27 SER N N 15 118.410 0.000 . 1 . . . . . 57 S N . 51086 1 118 . 1 . 1 28 28 VAL H H 1 8.694 0.007 . 1 . . . . . 58 V H . 51086 1 119 . 1 . 1 28 28 VAL C C 13 175.450 0.039 . 1 . . . . . 58 V C . 51086 1 120 . 1 . 1 28 28 VAL CA C 13 61.182 0.000 . 1 . . . . . 58 V CA . 51086 1 121 . 1 . 1 28 28 VAL N N 15 120.304 0.000 . 1 . . . . . 58 V N . 51086 1 122 . 1 . 1 29 29 THR H H 1 9.131 0.002 . 1 . . . . . 59 T H . 51086 1 123 . 1 . 1 29 29 THR C C 13 173.184 0.000 . 1 . . . . . 59 T C . 51086 1 124 . 1 . 1 29 29 THR CA C 13 61.809 0.027 . 1 . . . . . 59 T CA . 51086 1 125 . 1 . 1 29 29 THR CB C 13 70.949 0.000 . 1 . . . . . 59 T CB . 51086 1 126 . 1 . 1 29 29 THR N N 15 125.086 0.000 . 1 . . . . . 59 T N . 51086 1 127 . 1 . 1 30 30 GLU H H 1 9.053 0.003 . 1 . . . . . 60 E H . 51086 1 128 . 1 . 1 30 30 GLU C C 13 175.702 0.028 . 1 . . . . . 60 E C . 51086 1 129 . 1 . 1 30 30 GLU CA C 13 55.761 0.009 . 1 . . . . . 60 E CA . 51086 1 130 . 1 . 1 30 30 GLU CB C 13 31.453 0.000 . 1 . . . . . 60 E CB . 51086 1 131 . 1 . 1 30 30 GLU N N 15 127.852 0.000 . 1 . . . . . 60 E N . 51086 1 132 . 1 . 1 31 31 THR H H 1 8.390 0.002 . 1 . . . . . 61 T H . 51086 1 133 . 1 . 1 31 31 THR C C 13 177.507 0.000 . 1 . . . . . 61 T C . 51086 1 134 . 1 . 1 31 31 THR CA C 13 59.939 0.000 . 1 . . . . . 61 T CA . 51086 1 135 . 1 . 1 31 31 THR CB C 13 70.914 0.000 . 1 . . . . . 61 T CB . 51086 1 136 . 1 . 1 31 31 THR N N 15 117.128 0.000 . 1 . . . . . 61 T N . 51086 1 137 . 1 . 1 32 32 THR H H 1 7.945 0.003 . 1 . . . . . 62 T H . 51086 1 138 . 1 . 1 32 32 THR C C 13 174.948 0.000 . 1 . . . . . 62 T C . 51086 1 139 . 1 . 1 32 32 THR CA C 13 64.982 0.231 . 1 . . . . . 62 T CA . 51086 1 140 . 1 . 1 32 32 THR CB C 13 68.879 0.000 . 1 . . . . . 62 T CB . 51086 1 141 . 1 . 1 32 32 THR N N 15 113.977 0.002 . 1 . . . . . 62 T N . 51086 1 142 . 1 . 1 33 33 ASP H H 1 8.219 0.003 . 1 . . . . . 63 D H . 51086 1 143 . 1 . 1 33 33 ASP C C 13 175.280 0.050 . 1 . . . . . 63 D C . 51086 1 144 . 1 . 1 33 33 ASP CA C 13 54.295 0.049 . 1 . . . . . 63 D CA . 51086 1 145 . 1 . 1 33 33 ASP CB C 13 42.054 0.000 . 1 . . . . . 63 D CB . 51086 1 146 . 1 . 1 33 33 ASP N N 15 116.897 0.000 . 1 . . . . . 63 D N . 51086 1 147 . 1 . 1 34 34 LYS H H 1 7.597 0.005 . 1 . . . . . 64 K H . 51086 1 148 . 1 . 1 34 34 LYS C C 13 174.457 0.000 . 1 . . . . . 64 K C . 51086 1 149 . 1 . 1 34 34 LYS CA C 13 55.868 0.011 . 1 . . . . . 64 K CA . 51086 1 150 . 1 . 1 34 34 LYS CB C 13 35.537 0.000 . 1 . . . . . 64 K CB . 51086 1 151 . 1 . 1 34 34 LYS N N 15 118.437 0.003 . 1 . . . . . 64 K N . 51086 1 152 . 1 . 1 35 35 VAL H H 1 8.195 0.005 . 1 . . . . . 65 V H . 51086 1 153 . 1 . 1 35 35 VAL C C 13 175.012 0.036 . 1 . . . . . 65 V C . 51086 1 154 . 1 . 1 35 35 VAL CA C 13 61.702 0.000 . 1 . . . . . 65 V CA . 51086 1 155 . 1 . 1 35 35 VAL CB C 13 33.344 0.000 . 1 . . . . . 65 V CB . 51086 1 156 . 1 . 1 35 35 VAL N N 15 122.226 0.000 . 1 . . . . . 65 V N . 51086 1 157 . 1 . 1 36 36 ILE H H 1 8.959 0.004 . 1 . . . . . 66 I H . 51086 1 158 . 1 . 1 36 36 ILE C C 13 175.830 0.000 . 1 . . . . . 66 I C . 51086 1 159 . 1 . 1 36 36 ILE CA C 13 60.276 0.038 . 1 . . . . . 66 I CA . 51086 1 160 . 1 . 1 36 36 ILE CB C 13 41.083 0.000 . 1 . . . . . 66 I CB . 51086 1 161 . 1 . 1 36 36 ILE N N 15 125.832 0.000 . 1 . . . . . 66 I N . 51086 1 162 . 1 . 1 37 37 HIS H H 1 8.820 0.003 . 1 . . . . . 67 H H . 51086 1 163 . 1 . 1 37 37 HIS C C 13 174.578 0.000 . 1 . . . . . 67 H C . 51086 1 164 . 1 . 1 37 37 HIS CA C 13 54.099 0.058 . 1 . . . . . 67 H CA . 51086 1 165 . 1 . 1 37 37 HIS N N 15 128.670 0.000 . 1 . . . . . 67 H N . 51086 1 166 . 1 . 1 38 38 ASN H H 1 8.693 0.004 . 1 . . . . . 68 N H . 51086 1 167 . 1 . 1 38 38 ASN CA C 13 53.215 0.000 . 1 . . . . . 68 N CA . 51086 1 168 . 1 . 1 38 38 ASN N N 15 119.004 0.000 . 1 . . . . . 68 N N . 51086 1 169 . 1 . 1 42 42 ILE C C 13 174.351 0.000 . 1 . . . . . 72 I C . 51086 1 170 . 1 . 1 42 42 ILE CA C 13 59.514 0.000 . 1 . . . . . 72 I CA . 51086 1 171 . 1 . 1 43 43 ALA H H 1 8.777 0.004 . 1 . . . . . 73 A H . 51086 1 172 . 1 . 1 43 43 ALA C C 13 178.115 0.047 . 1 . . . . . 73 A C . 51086 1 173 . 1 . 1 43 43 ALA CA C 13 51.983 0.079 . 1 . . . . . 73 A CA . 51086 1 174 . 1 . 1 43 43 ALA CB C 13 19.805 0.000 . 1 . . . . . 73 A CB . 51086 1 175 . 1 . 1 43 43 ALA N N 15 129.534 0.000 . 1 . . . . . 73 A N . 51086 1 176 . 1 . 1 44 44 GLU H H 1 8.670 0.004 . 1 . . . . . 74 E H . 51086 1 177 . 1 . 1 44 44 GLU C C 13 179.749 0.035 . 1 . . . . . 74 E C . 51086 1 178 . 1 . 1 44 44 GLU CA C 13 60.547 0.013 . 1 . . . . . 74 E CA . 51086 1 179 . 1 . 1 44 44 GLU CB C 13 29.185 0.000 . 1 . . . . . 74 E CB . 51086 1 180 . 1 . 1 44 44 GLU N N 15 122.972 0.000 . 1 . . . . . 74 E N . 51086 1 181 . 1 . 1 45 45 ILE H H 1 8.328 0.004 . 1 . . . . . 75 I H . 51086 1 182 . 1 . 1 45 45 ILE C C 13 175.972 0.041 . 1 . . . . . 75 I C . 51086 1 183 . 1 . 1 45 45 ILE CA C 13 62.900 0.012 . 1 . . . . . 75 I CA . 51086 1 184 . 1 . 1 45 45 ILE N N 15 115.126 0.000 . 1 . . . . . 75 I N . 51086 1 185 . 1 . 1 46 46 ASP H H 1 7.336 0.004 . 1 . . . . . 76 D H . 51086 1 186 . 1 . 1 46 46 ASP C C 13 176.309 0.000 . 1 . . . . . 76 D C . 51086 1 187 . 1 . 1 46 46 ASP CA C 13 55.243 0.016 . 1 . . . . . 76 D CA . 51086 1 188 . 1 . 1 46 46 ASP CB C 13 41.599 0.000 . 1 . . . . . 76 D CB . 51086 1 189 . 1 . 1 46 46 ASP N N 15 119.952 0.008 . 1 . . . . . 76 D N . 51086 1 190 . 1 . 1 47 47 LEU H H 1 7.651 0.005 . 1 . . . . . 77 L H . 51086 1 191 . 1 . 1 47 47 LEU C C 13 176.136 0.000 . 1 . . . . . 77 L C . 51086 1 192 . 1 . 1 47 47 LEU CA C 13 55.564 0.006 . 1 . . . . . 77 L CA . 51086 1 193 . 1 . 1 47 47 LEU CB C 13 42.313 0.000 . 1 . . . . . 77 L CB . 51086 1 194 . 1 . 1 47 47 LEU N N 15 120.720 0.005 . 1 . . . . . 77 L N . 51086 1 195 . 1 . 1 48 48 ILE H H 1 6.968 0.004 . 1 . . . . . 78 I H . 51086 1 196 . 1 . 1 48 48 ILE C C 13 174.754 0.000 . 1 . . . . . 78 I C . 51086 1 197 . 1 . 1 48 48 ILE CA C 13 60.992 0.000 . 1 . . . . . 78 I CA . 51086 1 198 . 1 . 1 48 48 ILE CB C 13 38.645 0.000 . 1 . . . . . 78 I CB . 51086 1 199 . 1 . 1 48 48 ILE N N 15 117.423 0.005 . 1 . . . . . 78 I N . 51086 1 200 . 1 . 1 50 50 ARG C C 13 175.700 0.000 . 1 . . . . . 80 R C . 51086 1 201 . 1 . 1 50 50 ARG CA C 13 56.627 0.000 . 1 . . . . . 80 R CA . 51086 1 202 . 1 . 1 50 50 ARG CB C 13 29.884 0.000 . 1 . . . . . 80 R CB . 51086 1 203 . 1 . 1 51 51 ASP H H 1 7.887 0.006 . 1 . . . . . 81 D H . 51086 1 204 . 1 . 1 51 51 ASP C C 13 174.769 0.000 . 1 . . . . . 81 D C . 51086 1 205 . 1 . 1 51 51 ASP CA C 13 54.019 0.001 . 1 . . . . . 81 D CA . 51086 1 206 . 1 . 1 51 51 ASP CB C 13 39.551 0.000 . 1 . . . . . 81 D CB . 51086 1 207 . 1 . 1 51 51 ASP N N 15 121.137 0.008 . 1 . . . . . 81 D N . 51086 1 208 . 1 . 1 52 52 ARG H H 1 7.621 0.006 . 1 . . . . . 82 R H . 51086 1 209 . 1 . 1 52 52 ARG C C 13 172.921 0.000 . 1 . . . . . 82 R C . 51086 1 210 . 1 . 1 52 52 ARG CA C 13 53.559 0.000 . 1 . . . . . 82 R CA . 51086 1 211 . 1 . 1 52 52 ARG CB C 13 30.355 0.000 . 1 . . . . . 82 R CB . 51086 1 212 . 1 . 1 52 52 ARG N N 15 117.656 0.017 . 1 . . . . . 82 R N . 51086 1 213 . 1 . 1 53 53 PRO C C 13 176.128 0.000 . 1 . . . . . 83 P C . 51086 1 214 . 1 . 1 53 53 PRO CA C 13 63.079 0.000 . 1 . . . . . 83 P CA . 51086 1 215 . 1 . 1 53 53 PRO CB C 13 32.015 0.000 . 1 . . . . . 83 P CB . 51086 1 216 . 1 . 1 54 54 PHE H H 1 8.836 0.001 . 1 . . . . . 84 F H . 51086 1 217 . 1 . 1 54 54 PHE C C 13 178.802 0.000 . 1 . . . . . 84 F C . 51086 1 218 . 1 . 1 54 54 PHE CA C 13 57.765 0.035 . 1 . . . . . 84 F CA . 51086 1 219 . 1 . 1 54 54 PHE CB C 13 39.405 0.000 . 1 . . . . . 84 F CB . 51086 1 220 . 1 . 1 54 54 PHE N N 15 124.643 0.000 . 1 . . . . . 84 F N . 51086 1 221 . 1 . 1 55 55 VAL H H 1 8.303 0.003 . 1 . . . . . 85 V H . 51086 1 222 . 1 . 1 55 55 VAL C C 13 177.039 0.000 . 1 . . . . . 85 V C . 51086 1 223 . 1 . 1 55 55 VAL CA C 13 64.525 0.233 . 1 . . . . . 85 V CA . 51086 1 224 . 1 . 1 55 55 VAL CB C 13 32.004 0.000 . 1 . . . . . 85 V CB . 51086 1 225 . 1 . 1 55 55 VAL N N 15 127.576 0.000 . 1 . . . . . 85 V N . 51086 1 226 . 1 . 1 56 56 CYS H H 1 8.631 0.004 . 1 . . . . . 86 C H . 51086 1 227 . 1 . 1 56 56 CYS CA C 13 55.583 0.000 . 1 . . . . . 86 C CA . 51086 1 228 . 1 . 1 56 56 CYS N N 15 121.577 0.000 . 1 . . . . . 86 C N . 51086 1 229 . 1 . 1 58 58 PRO C C 13 176.669 0.000 . 1 . . . . . 88 P C . 51086 1 230 . 1 . 1 58 58 PRO CA C 13 63.130 0.000 . 1 . . . . . 88 P CA . 51086 1 231 . 1 . 1 58 58 PRO CB C 13 32.607 0.000 . 1 . . . . . 88 P CB . 51086 1 232 . 1 . 1 59 59 SER H H 1 8.488 0.002 . 1 . . . . . 89 S H . 51086 1 233 . 1 . 1 59 59 SER CA C 13 58.088 0.000 . 1 . . . . . 89 S CA . 51086 1 234 . 1 . 1 59 59 SER CB C 13 64.601 0.000 . 1 . . . . . 89 S CB . 51086 1 235 . 1 . 1 59 59 SER N N 15 115.297 0.000 . 1 . . . . . 89 S N . 51086 1 236 . 1 . 1 63 63 GLY C C 13 174.095 0.000 . 1 . . . . . 93 G C . 51086 1 237 . 1 . 1 63 63 GLY CA C 13 45.621 0.000 . 1 . . . . . 93 G CA . 51086 1 238 . 1 . 1 64 64 SER H H 1 7.971 0.004 . 1 . . . . . 94 S H . 51086 1 239 . 1 . 1 64 64 SER C C 13 173.881 0.000 . 1 . . . . . 94 S C . 51086 1 240 . 1 . 1 64 64 SER CA C 13 57.864 0.045 . 1 . . . . . 94 S CA . 51086 1 241 . 1 . 1 64 64 SER CB C 13 64.725 0.000 . 1 . . . . . 94 S CB . 51086 1 242 . 1 . 1 64 64 SER N N 15 114.630 0.005 . 1 . . . . . 94 S N . 51086 1 243 . 1 . 1 65 65 VAL H H 1 8.386 0.003 . 1 . . . . . 95 V H . 51086 1 244 . 1 . 1 65 65 VAL C C 13 175.501 0.044 . 1 . . . . . 95 V C . 51086 1 245 . 1 . 1 65 65 VAL CA C 13 62.729 0.000 . 1 . . . . . 95 V CA . 51086 1 246 . 1 . 1 65 65 VAL CB C 13 32.745 0.000 . 1 . . . . . 95 V CB . 51086 1 247 . 1 . 1 65 65 VAL N N 15 122.297 0.000 . 1 . . . . . 95 V N . 51086 1 248 . 1 . 1 66 66 THR H H 1 8.526 0.002 . 1 . . . . . 96 T H . 51086 1 249 . 1 . 1 66 66 THR C C 13 173.981 0.000 . 1 . . . . . 96 T C . 51086 1 250 . 1 . 1 66 66 THR CA C 13 62.044 0.000 . 1 . . . . . 96 T CA . 51086 1 251 . 1 . 1 66 66 THR CB C 13 71.334 0.000 . 1 . . . . . 96 T CB . 51086 1 252 . 1 . 1 66 66 THR N N 15 123.080 0.000 . 1 . . . . . 96 T N . 51086 1 253 . 1 . 1 67 67 THR H H 1 9.016 0.005 . 1 . . . . . 97 T H . 51086 1 254 . 1 . 1 67 67 THR C C 13 172.452 0.000 . 1 . . . . . 97 T C . 51086 1 255 . 1 . 1 67 67 THR CA C 13 62.698 0.043 . 1 . . . . . 97 T CA . 51086 1 256 . 1 . 1 67 67 THR CB C 13 70.042 0.000 . 1 . . . . . 97 T CB . 51086 1 257 . 1 . 1 67 67 THR N N 15 125.306 0.000 . 1 . . . . . 97 T N . 51086 1 258 . 1 . 1 68 68 THR H H 1 8.118 0.007 . 1 . . . . . 98 T H . 51086 1 259 . 1 . 1 68 68 THR C C 13 172.160 0.000 . 1 . . . . . 98 T C . 51086 1 260 . 1 . 1 68 68 THR CA C 13 61.471 0.024 . 1 . . . . . 98 T CA . 51086 1 261 . 1 . 1 68 68 THR CB C 13 64.341 0.000 . 1 . . . . . 98 T CB . 51086 1 262 . 1 . 1 68 68 THR N N 15 120.563 0.000 . 1 . . . . . 98 T N . 51086 1 263 . 1 . 1 69 69 TYR H H 1 8.628 0.006 . 1 . . . . . 99 Y H . 51086 1 264 . 1 . 1 69 69 TYR C C 13 172.229 0.000 . 1 . . . . . 99 Y C . 51086 1 265 . 1 . 1 69 69 TYR CA C 13 57.118 0.008 . 1 . . . . . 99 Y CA . 51086 1 266 . 1 . 1 69 69 TYR CB C 13 42.468 0.000 . 1 . . . . . 99 Y CB . 51086 1 267 . 1 . 1 69 69 TYR N N 15 121.880 0.000 . 1 . . . . . 99 Y N . 51086 1 268 . 1 . 1 70 70 CYS H H 1 7.458 0.003 . 1 . . . . . 100 C H . 51086 1 269 . 1 . 1 70 70 CYS C C 13 171.023 0.000 . 1 . . . . . 100 C C . 51086 1 270 . 1 . 1 70 70 CYS CA C 13 51.983 0.019 . 1 . . . . . 100 C CA . 51086 1 271 . 1 . 1 70 70 CYS CB C 13 46.819 0.000 . 1 . . . . . 100 C CB . 51086 1 272 . 1 . 1 70 70 CYS N N 15 123.180 0.014 . 1 . . . . . 100 C N . 51086 1 273 . 1 . 1 71 71 CYS H H 1 8.858 0.004 . 1 . . . . . 101 C H . 51086 1 274 . 1 . 1 71 71 CYS C C 13 172.872 0.000 . 1 . . . . . 101 C C . 51086 1 275 . 1 . 1 71 71 CYS CA C 13 54.617 0.029 . 1 . . . . . 101 C CA . 51086 1 276 . 1 . 1 71 71 CYS CB C 13 47.021 0.000 . 1 . . . . . 101 C CB . 51086 1 277 . 1 . 1 71 71 CYS N N 15 113.756 0.000 . 1 . . . . . 101 C N . 51086 1 278 . 1 . 1 72 72 ASN H H 1 8.473 0.003 . 1 . . . . . 102 N H . 51086 1 279 . 1 . 1 72 72 ASN C C 13 173.709 0.051 . 1 . . . . . 102 N C . 51086 1 280 . 1 . 1 72 72 ASN CA C 13 52.037 0.022 . 1 . . . . . 102 N CA . 51086 1 281 . 1 . 1 72 72 ASN CB C 13 38.889 0.000 . 1 . . . . . 102 N CB . 51086 1 282 . 1 . 1 72 72 ASN N N 15 119.377 0.000 . 1 . . . . . 102 N N . 51086 1 283 . 1 . 1 73 73 GLN H H 1 7.240 0.004 . 1 . . . . . 103 Q H . 51086 1 284 . 1 . 1 73 73 GLN C C 13 174.719 0.030 . 1 . . . . . 103 Q C . 51086 1 285 . 1 . 1 73 73 GLN CA C 13 54.207 0.048 . 1 . . . . . 103 Q CA . 51086 1 286 . 1 . 1 73 73 GLN CB C 13 32.673 0.000 . 1 . . . . . 103 Q CB . 51086 1 287 . 1 . 1 73 73 GLN N N 15 117.946 0.016 . 1 . . . . . 103 Q N . 51086 1 288 . 1 . 1 74 74 ASP H H 1 8.522 0.001 . 1 . . . . . 104 D H . 51086 1 289 . 1 . 1 74 74 ASP C C 13 178.002 0.031 . 1 . . . . . 104 D C . 51086 1 290 . 1 . 1 74 74 ASP CA C 13 55.661 0.020 . 1 . . . . . 104 D CA . 51086 1 291 . 1 . 1 74 74 ASP CB C 13 40.709 0.000 . 1 . . . . . 104 D CB . 51086 1 292 . 1 . 1 74 74 ASP N N 15 122.845 0.000 . 1 . . . . . 104 D N . 51086 1 293 . 1 . 1 75 75 HIS H H 1 9.519 0.006 . 1 . . . . . 105 H H . 51086 1 294 . 1 . 1 75 75 HIS C C 13 176.487 0.040 . 1 . . . . . 105 H C . 51086 1 295 . 1 . 1 75 75 HIS CA C 13 59.481 0.013 . 1 . . . . . 105 H CA . 51086 1 296 . 1 . 1 75 75 HIS CB C 13 29.088 0.000 . 1 . . . . . 105 H CB . 51086 1 297 . 1 . 1 75 75 HIS N N 15 114.633 0.000 . 1 . . . . . 105 H N . 51086 1 298 . 1 . 1 76 76 CYS H H 1 8.580 0.002 . 1 . . . . . 106 C H . 51086 1 299 . 1 . 1 76 76 CYS C C 13 172.815 0.000 . 1 . . . . . 106 C C . 51086 1 300 . 1 . 1 76 76 CYS CA C 13 57.875 0.067 . 1 . . . . . 106 C CA . 51086 1 301 . 1 . 1 76 76 CYS CB C 13 47.519 0.000 . 1 . . . . . 106 C CB . 51086 1 302 . 1 . 1 76 76 CYS N N 15 116.502 0.000 . 1 . . . . . 106 C N . 51086 1 303 . 1 . 1 77 77 ASN H H 1 8.587 0.006 . 1 . . . . . 107 N H . 51086 1 304 . 1 . 1 77 77 ASN C C 13 173.037 0.039 . 1 . . . . . 107 N C . 51086 1 305 . 1 . 1 77 77 ASN CA C 13 52.057 0.022 . 1 . . . . . 107 N CA . 51086 1 306 . 1 . 1 77 77 ASN CB C 13 38.267 0.000 . 1 . . . . . 107 N CB . 51086 1 307 . 1 . 1 77 77 ASN N N 15 118.670 0.000 . 1 . . . . . 107 N N . 51086 1 308 . 1 . 1 78 78 LYS H H 1 7.122 0.004 . 1 . . . . . 108 K H . 51086 1 309 . 1 . 1 78 78 LYS C C 13 173.482 0.039 . 1 . . . . . 108 K C . 51086 1 310 . 1 . 1 78 78 LYS CA C 13 57.696 0.047 . 1 . . . . . 108 K CA . 51086 1 311 . 1 . 1 78 78 LYS N N 15 121.082 0.003 . 1 . . . . . 108 K N . 51086 1 312 . 1 . 1 79 79 ILE H H 1 6.387 0.005 . 1 . . . . . 109 I H . 51086 1 313 . 1 . 1 79 79 ILE C C 13 173.240 0.000 . 1 . . . . . 109 I C . 51086 1 314 . 1 . 1 79 79 ILE CA C 13 59.555 0.004 . 1 . . . . . 109 I CA . 51086 1 315 . 1 . 1 79 79 ILE N N 15 124.259 0.004 . 1 . . . . . 109 I N . 51086 1 316 . 1 . 1 80 80 GLU H H 1 7.735 0.006 . 1 . . . . . 110 E H . 51086 1 317 . 1 . 1 80 80 GLU C C 13 175.299 0.046 . 1 . . . . . 110 E C . 51086 1 318 . 1 . 1 80 80 GLU CA C 13 55.428 0.013 . 1 . . . . . 110 E CA . 51086 1 319 . 1 . 1 80 80 GLU CB C 13 31.570 0.000 . 1 . . . . . 110 E CB . 51086 1 320 . 1 . 1 80 80 GLU N N 15 124.613 0.015 . 1 . . . . . 110 E N . 51086 1 321 . 1 . 1 81 81 LEU H H 1 8.370 0.004 . 1 . . . . . 111 L H . 51086 1 322 . 1 . 1 81 81 LEU C C 13 175.190 0.000 . 1 . . . . . 111 L C . 51086 1 323 . 1 . 1 81 81 LEU CA C 13 52.996 0.000 . 1 . . . . . 111 L CA . 51086 1 324 . 1 . 1 81 81 LEU CB C 13 41.594 0.000 . 1 . . . . . 111 L CB . 51086 1 325 . 1 . 1 81 81 LEU N N 15 124.667 0.000 . 1 . . . . . 111 L N . 51086 1 326 . 1 . 1 82 82 PRO C C 13 176.853 0.031 . 1 . . . . . 112 P C . 51086 1 327 . 1 . 1 82 82 PRO CA C 13 63.085 0.024 . 1 . . . . . 112 P CA . 51086 1 328 . 1 . 1 82 82 PRO CB C 13 32.112 0.000 . 1 . . . . . 112 P CB . 51086 1 329 . 1 . 1 83 83 THR H H 1 8.256 0.002 . 1 . . . . . 113 T H . 51086 1 330 . 1 . 1 83 83 THR C C 13 174.644 0.039 . 1 . . . . . 113 T C . 51086 1 331 . 1 . 1 83 83 THR CA C 13 61.885 0.058 . 1 . . . . . 113 T CA . 51086 1 332 . 1 . 1 83 83 THR CB C 13 69.841 0.000 . 1 . . . . . 113 T CB . 51086 1 333 . 1 . 1 83 83 THR N N 15 114.603 0.000 . 1 . . . . . 113 T N . 51086 1 334 . 1 . 1 84 84 THR H H 1 8.133 0.004 . 1 . . . . . 114 T H . 51086 1 335 . 1 . 1 84 84 THR C C 13 173.516 0.041 . 1 . . . . . 114 T C . 51086 1 336 . 1 . 1 84 84 THR CA C 13 61.700 0.091 . 1 . . . . . 114 T CA . 51086 1 337 . 1 . 1 84 84 THR CB C 13 70.067 0.000 . 1 . . . . . 114 T CB . 51086 1 338 . 1 . 1 84 84 THR N N 15 117.086 0.012 . 1 . . . . . 114 T N . 51086 1 339 . 1 . 1 85 85 VAL H H 1 7.761 0.004 . 1 . . . . . 115 V H . 51086 1 340 . 1 . 1 85 85 VAL C C 13 180.791 0.000 . 1 . . . . . 115 V C . 51086 1 341 . 1 . 1 85 85 VAL CA C 13 63.768 0.000 . 1 . . . . . 115 V CA . 51086 1 342 . 1 . 1 85 85 VAL CB C 13 33.121 0.000 . 1 . . . . . 115 V CB . 51086 1 343 . 1 . 1 85 85 VAL N N 15 126.323 0.002 . 1 . . . . . 115 V N . 51086 1 stop_ save_