################################### # 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 52944 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Annexin A11 LCD chemical shifts' _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 2 '3D BEST-trHNCO' . . . 52944 1 3 '3D BEST-trHNCACO' . . . 52944 1 4 '3D BEST-trHNCOCA' . . . 52944 1 5 '3D BEST-trHNCA' . . . 52944 1 6 '3D BEST-trHNCOCACB' . . . 52944 1 7 '3D BEST-trHNCACB' . . . 52944 1 8 c_hcacon_ia . . . 52944 1 9 c_hcacon_ia3d . . . 52944 1 10 c_hcanco_ia3d . . . 52944 1 11 c_hcbcacon_ia3d . . . 52944 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 . . 52944 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 18 18 PRO C C 13 178.183 0.000 . 1 . . . . . 18 P CO . 52944 1 2 . 1 . 1 18 18 PRO CA C 13 63.966 0.000 . 1 . . . . . 18 P CA . 52944 1 3 . 1 . 1 18 18 PRO CB C 13 32.160 0.000 . 1 . . . . . 18 P CB . 52944 1 4 . 1 . 1 19 19 GLY H H 1 8.312 0.000 . 1 . . . . . 19 G HN . 52944 1 5 . 1 . 1 19 19 GLY C C 13 175.078 0.012 . 1 . . . . . 19 G CO . 52944 1 6 . 1 . 1 19 19 GLY CA C 13 45.620 0.000 . 1 . . . . . 19 G CA . 52944 1 7 . 1 . 1 19 19 GLY N N 15 110.474 0.000 . 1 . . . . . 19 G N . 52944 1 8 . 1 . 1 20 20 GLY H H 1 8.008 0.000 . 1 . . . . . 20 G HN . 52944 1 9 . 1 . 1 20 20 GLY C C 13 174.697 0.010 . 1 . . . . . 20 G CO . 52944 1 10 . 1 . 1 20 20 GLY CA C 13 45.367 0.005 . 1 . . . . . 20 G CA . 52944 1 11 . 1 . 1 20 20 GLY N N 15 108.907 0.000 . 1 . . . . . 20 G N . 52944 1 12 . 1 . 1 21 21 GLY H H 1 7.879 0.000 . 1 . . . . . 21 G HN . 52944 1 13 . 1 . 1 21 21 GLY C C 13 172.211 0.000 . 1 . . . . . 21 G CO . 52944 1 14 . 1 . 1 21 21 GLY CA C 13 44.800 0.000 . 1 . . . . . 21 G CA . 52944 1 15 . 1 . 1 21 21 GLY N N 15 109.265 0.000 . 1 . . . . . 21 G N . 52944 1 16 . 1 . 1 22 22 PRO C C 13 177.483 0.000 . 1 . . . . . 22 P CO . 52944 1 17 . 1 . 1 22 22 PRO CA C 13 63.605 0.000 . 1 . . . . . 22 P CA . 52944 1 18 . 1 . 1 22 22 PRO CB C 13 32.225 0.000 . 1 . . . . . 22 P CB . 52944 1 19 . 1 . 1 23 23 TRP H H 1 8.038 0.000 . 1 . . . . . 23 W HN . 52944 1 20 . 1 . 1 23 23 TRP C C 13 177.503 0.000 . 1 . . . . . 23 W CO . 52944 1 21 . 1 . 1 23 23 TRP CA C 13 57.447 0.002 . 1 . . . . . 23 W CA . 52944 1 22 . 1 . 1 23 23 TRP CB C 13 29.304 0.024 . 1 . . . . . 23 W CB . 52944 1 23 . 1 . 1 23 23 TRP N N 15 121.309 0.000 . 1 . . . . . 23 W N . 52944 1 24 . 1 . 1 24 24 GLY H H 1 7.950 0.000 . 1 . . . . . 24 G HN . 52944 1 25 . 1 . 1 24 24 GLY C C 13 174.885 0.021 . 1 . . . . . 24 G CO . 52944 1 26 . 1 . 1 24 24 GLY CA C 13 45.960 0.017 . 1 . . . . . 24 G CA . 52944 1 27 . 1 . 1 24 24 GLY N N 15 111.688 0.000 . 1 . . . . . 24 G N . 52944 1 28 . 1 . 1 25 25 GLY H H 1 7.370 0.000 . 1 . . . . . 25 G HN . 52944 1 29 . 1 . 1 25 25 GLY C C 13 174.026 0.003 . 1 . . . . . 25 G CO . 52944 1 30 . 1 . 1 25 25 GLY CA C 13 45.300 0.013 . 1 . . . . . 25 G CA . 52944 1 31 . 1 . 1 25 25 GLY N N 15 108.299 0.000 . 1 . . . . . 25 G N . 52944 1 32 . 1 . 1 26 26 ALA H H 1 7.684 0.000 . 1 . . . . . 26 A HN . 52944 1 33 . 1 . 1 26 26 ALA C C 13 177.470 0.015 . 1 . . . . . 26 A CO . 52944 1 34 . 1 . 1 26 26 ALA CA C 13 52.590 0.000 . 1 . . . . . 26 A CA . 52944 1 35 . 1 . 1 26 26 ALA CB C 13 19.829 0.019 . 1 . . . . . 26 A CB . 52944 1 36 . 1 . 1 26 26 ALA N N 15 123.651 0.000 . 1 . . . . . 26 A N . 52944 1 37 . 1 . 1 27 27 ALA H H 1 7.963 0.000 . 1 . . . . . 27 A HN . 52944 1 38 . 1 . 1 27 27 ALA C C 13 177.067 0.007 . 1 . . . . . 27 A CO . 52944 1 39 . 1 . 1 27 27 ALA CA C 13 52.649 0.055 . 1 . . . . . 27 A CA . 52944 1 40 . 1 . 1 27 27 ALA CB C 13 19.637 0.005 . 1 . . . . . 27 A CB . 52944 1 41 . 1 . 1 27 27 ALA N N 15 122.732 0.000 . 1 . . . . . 27 A N . 52944 1 42 . 1 . 1 28 28 TYR H H 1 7.600 0.000 . 1 . . . . . 28 Y HN . 52944 1 43 . 1 . 1 28 28 TYR C C 13 173.305 0.000 . 1 . . . . . 28 Y CO . 52944 1 44 . 1 . 1 28 28 TYR CA C 13 55.597 0.000 . 1 . . . . . 28 Y CA . 52944 1 45 . 1 . 1 28 28 TYR CB C 13 38.480 0.000 . 1 . . . . . 28 Y CB . 52944 1 46 . 1 . 1 28 28 TYR N N 15 119.527 0.000 . 1 . . . . . 28 Y N . 52944 1 47 . 1 . 1 32 32 PRO C C 13 177.194 0.000 . 1 . . . . . 32 P CO . 52944 1 48 . 1 . 1 32 32 PRO CA C 13 63.389 0.000 . 1 . . . . . 32 P CA . 52944 1 49 . 1 . 1 33 33 SER H H 1 8.115 0.000 . 1 . . . . . 33 S HN . 52944 1 50 . 1 . 1 33 33 SER C C 13 175.701 0.369 . 1 . . . . . 33 S CO . 52944 1 51 . 1 . 1 33 33 SER CA C 13 57.326 1.305 . 1 . . . . . 33 S CA . 52944 1 52 . 1 . 1 33 33 SER CB C 13 64.303 0.000 . 1 . . . . . 33 S CB . 52944 1 53 . 1 . 1 33 33 SER N N 15 116.253 0.000 . 1 . . . . . 33 S N . 52944 1 54 . 1 . 1 34 34 MET H H 1 8.103 0.000 . 1 . . . . . 34 M HN . 52944 1 55 . 1 . 1 34 34 MET C C 13 174.153 0.000 . 1 . . . . . 34 M CO . 52944 1 56 . 1 . 1 34 34 MET CA C 13 53.921 0.000 . 1 . . . . . 34 M CA . 52944 1 57 . 1 . 1 34 34 MET N N 15 123.240 0.000 . 1 . . . . . 34 M N . 52944 1 58 . 1 . 1 36 36 PRO C C 13 177.189 0.000 . 1 . . . . . 36 P CO . 52944 1 59 . 1 . 1 36 36 PRO CA C 13 63.092 0.000 . 1 . . . . . 36 P CA . 52944 1 60 . 1 . 1 36 36 PRO CB C 13 32.216 0.000 . 1 . . . . . 36 P CB . 52944 1 61 . 1 . 1 37 37 ILE H H 1 7.990 0.000 . 1 . . . . . 37 I HN . 52944 1 62 . 1 . 1 37 37 ILE C C 13 177.154 0.007 . 1 . . . . . 37 I CO . 52944 1 63 . 1 . 1 37 37 ILE CA C 13 61.564 0.009 . 1 . . . . . 37 I CA . 52944 1 64 . 1 . 1 37 37 ILE CB C 13 39.221 0.018 . 1 . . . . . 37 I CB . 52944 1 65 . 1 . 1 37 37 ILE N N 15 121.493 0.000 . 1 . . . . . 37 I N . 52944 1 66 . 1 . 1 38 38 GLY H H 1 8.239 0.000 . 1 . . . . . 38 G HN . 52944 1 67 . 1 . 1 38 38 GLY C C 13 174.532 0.004 . 1 . . . . . 38 G CO . 52944 1 68 . 1 . 1 38 38 GLY CA C 13 45.539 0.002 . 1 . . . . . 38 G CA . 52944 1 69 . 1 . 1 38 38 GLY N N 15 113.365 0.000 . 1 . . . . . 38 G N . 52944 1 70 . 1 . 1 39 39 LEU H H 1 7.946 0.000 . 1 . . . . . 39 L HN . 52944 1 71 . 1 . 1 39 39 LEU C C 13 177.606 0.000 . 1 . . . . . 39 L CO . 52944 1 72 . 1 . 1 39 39 LEU CA C 13 55.584 0.013 . 1 . . . . . 39 L CA . 52944 1 73 . 1 . 1 39 39 LEU CB C 13 42.643 0.019 . 1 . . . . . 39 L CB . 52944 1 74 . 1 . 1 39 39 LEU N N 15 122.223 0.000 . 1 . . . . . 39 L N . 52944 1 75 . 1 . 1 40 40 ASP H H 1 8.145 0.000 . 1 . . . . . 40 D HN . 52944 1 76 . 1 . 1 40 40 ASP C C 13 176.282 0.011 . 1 . . . . . 40 D CO . 52944 1 77 . 1 . 1 40 40 ASP CA C 13 54.662 0.002 . 1 . . . . . 40 D CA . 52944 1 78 . 1 . 1 40 40 ASP CB C 13 41.185 0.014 . 1 . . . . . 40 D CB . 52944 1 79 . 1 . 1 40 40 ASP N N 15 120.329 0.000 . 1 . . . . . 40 D N . 52944 1 80 . 1 . 1 41 41 ASN H H 1 8.020 0.000 . 1 . . . . . 41 N HN . 52944 1 81 . 1 . 1 41 41 ASN C C 13 175.540 0.001 . 1 . . . . . 41 N CO . 52944 1 82 . 1 . 1 41 41 ASN CA C 13 53.727 0.009 . 1 . . . . . 41 N CA . 52944 1 83 . 1 . 1 41 41 ASN CB C 13 39.169 0.014 . 1 . . . . . 41 N CB . 52944 1 84 . 1 . 1 41 41 ASN N N 15 118.961 0.000 . 1 . . . . . 41 N N . 52944 1 85 . 1 . 1 42 42 VAL H H 1 7.766 0.000 . 1 . . . . . 42 V HN . 52944 1 86 . 1 . 1 42 42 VAL C C 13 176.469 0.002 . 1 . . . . . 42 V CO . 52944 1 87 . 1 . 1 42 42 VAL CA C 13 63.059 0.015 . 1 . . . . . 42 V CA . 52944 1 88 . 1 . 1 42 42 VAL CB C 13 32.867 0.051 . 1 . . . . . 42 V CB . 52944 1 89 . 1 . 1 42 42 VAL N N 15 120.672 0.000 . 1 . . . . . 42 V N . 52944 1 90 . 1 . 1 43 43 ALA H H 1 8.142 0.000 . 1 . . . . . 43 A HN . 52944 1 91 . 1 . 1 43 43 ALA C C 13 178.363 0.019 . 1 . . . . . 43 A CO . 52944 1 92 . 1 . 1 43 43 ALA CA C 13 53.145 0.007 . 1 . . . . . 43 A CA . 52944 1 93 . 1 . 1 43 43 ALA CB C 13 19.440 0.042 . 1 . . . . . 43 A CB . 52944 1 94 . 1 . 1 43 43 ALA N N 15 127.491 0.000 . 1 . . . . . 43 A N . 52944 1 95 . 1 . 1 44 44 THR H H 1 7.769 0.000 . 1 . . . . . 44 T HN . 52944 1 96 . 1 . 1 44 44 THR C C 13 174.726 0.022 . 1 . . . . . 44 T CO . 52944 1 97 . 1 . 1 44 44 THR CA C 13 62.400 0.016 . 1 . . . . . 44 T CA . 52944 1 98 . 1 . 1 44 44 THR CB C 13 70.150 0.024 . 1 . . . . . 44 T CB . 52944 1 99 . 1 . 1 44 44 THR N N 15 113.578 0.000 . 1 . . . . . 44 T N . 52944 1 100 . 1 . 1 45 45 TYR H H 1 7.823 0.000 . 1 . . . . . 45 Y HN . 52944 1 101 . 1 . 1 45 45 TYR C C 13 175.951 0.000 . 1 . . . . . 45 Y CO . 52944 1 102 . 1 . 1 45 45 TYR CA C 13 58.209 0.026 . 1 . . . . . 45 Y CA . 52944 1 103 . 1 . 1 45 45 TYR CB C 13 39.197 0.108 . 1 . . . . . 45 Y CB . 52944 1 104 . 1 . 1 45 45 TYR N N 15 122.352 0.000 . 1 . . . . . 45 Y N . 52944 1 105 . 1 . 1 46 46 ALA H H 1 8.039 0.000 . 1 . . . . . 46 A HN . 52944 1 106 . 1 . 1 46 46 ALA C C 13 178.406 0.000 . 1 . . . . . 46 A CO . 52944 1 107 . 1 . 1 46 46 ALA CA C 13 53.190 0.000 . 1 . . . . . 46 A CA . 52944 1 108 . 1 . 1 46 46 ALA CB C 13 19.323 0.000 . 1 . . . . . 46 A CB . 52944 1 109 . 1 . 1 46 46 ALA N N 15 126.134 0.000 . 1 . . . . . 46 A N . 52944 1 110 . 1 . 1 47 47 GLY C C 13 174.467 0.000 . 1 . . . . . 47 G CO . 52944 1 111 . 1 . 1 47 47 GLY CA C 13 45.658 0.000 . 1 . . . . . 47 G CA . 52944 1 112 . 1 . 1 48 48 GLN H H 1 7.736 0.000 . 1 . . . . . 48 Q HN . 52944 1 113 . 1 . 1 48 48 GLN C C 13 176.115 0.000 . 1 . . . . . 48 Q CO . 52944 1 114 . 1 . 1 48 48 GLN CA C 13 56.540 0.000 . 1 . . . . . 48 Q CA . 52944 1 115 . 1 . 1 48 48 GLN CB C 13 29.553 0.000 . 1 . . . . . 48 Q CB . 52944 1 116 . 1 . 1 48 48 GLN N N 15 119.886 0.000 . 1 . . . . . 48 Q N . 52944 1 117 . 1 . 1 50 50 ASN C C 13 175.625 0.000 . 1 . . . . . 50 N CO . 52944 1 118 . 1 . 1 50 50 ASN CA C 13 53.602 0.000 . 1 . . . . . 50 N CA . 52944 1 119 . 1 . 1 50 50 ASN CB C 13 39.108 0.000 . 1 . . . . . 50 N CB . 52944 1 120 . 1 . 1 51 51 GLN H H 1 8.183 0.000 . 1 . . . . . 51 Q HN . 52944 1 121 . 1 . 1 51 51 GLN C C 13 176.584 0.010 . 1 . . . . . 51 Q CO . 52944 1 122 . 1 . 1 51 51 GLN CA C 13 57.072 0.037 . 1 . . . . . 51 Q CA . 52944 1 123 . 1 . 1 51 51 GLN CB C 13 29.431 0.066 . 1 . . . . . 51 Q CB . 52944 1 124 . 1 . 1 51 51 GLN N N 15 121.175 0.000 . 1 . . . . . 51 Q N . 52944 1 125 . 1 . 1 52 52 ASP H H 1 8.111 0.000 . 1 . . . . . 52 D HN . 52944 1 126 . 1 . 1 52 52 ASP C C 13 177.294 0.004 . 1 . . . . . 52 D CO . 52944 1 127 . 1 . 1 52 52 ASP CA C 13 55.600 0.009 . 1 . . . . . 52 D CA . 52944 1 128 . 1 . 1 52 52 ASP CB C 13 40.941 0.014 . 1 . . . . . 52 D CB . 52944 1 129 . 1 . 1 52 52 ASP N N 15 121.248 0.000 . 1 . . . . . 52 D N . 52944 1 130 . 1 . 1 53 53 TYR H H 1 7.794 0.000 . 1 . . . . . 53 Y HN . 52944 1 131 . 1 . 1 53 53 TYR C C 13 176.980 0.010 . 1 . . . . . 53 Y CO . 52944 1 132 . 1 . 1 53 53 TYR CA C 13 59.359 0.038 . 1 . . . . . 53 Y CA . 52944 1 133 . 1 . 1 53 53 TYR CB C 13 38.615 0.024 . 1 . . . . . 53 Y CB . 52944 1 134 . 1 . 1 53 53 TYR N N 15 121.153 0.000 . 1 . . . . . 53 Y N . 52944 1 135 . 1 . 1 54 54 LEU H H 1 7.749 0.000 . 1 . . . . . 54 L HN . 52944 1 136 . 1 . 1 54 54 LEU C C 13 178.516 0.020 . 1 . . . . . 54 L CO . 52944 1 137 . 1 . 1 54 54 LEU CA C 13 56.229 0.018 . 1 . . . . . 54 L CA . 52944 1 138 . 1 . 1 54 54 LEU CB C 13 42.212 0.029 . 1 . . . . . 54 L CB . 52944 1 139 . 1 . 1 54 54 LEU N N 15 122.125 0.000 . 1 . . . . . 54 L N . 52944 1 140 . 1 . 1 55 55 SER H H 1 7.901 0.000 . 1 . . . . . 55 S HN . 52944 1 141 . 1 . 1 55 55 SER C C 13 175.992 0.000 . 1 . . . . . 55 S CO . 52944 1 142 . 1 . 1 55 55 SER CA C 13 59.838 0.002 . 1 . . . . . 55 S CA . 52944 1 143 . 1 . 1 55 55 SER CB C 13 63.689 0.033 . 1 . . . . . 55 S CB . 52944 1 144 . 1 . 1 55 55 SER N N 15 115.905 0.000 . 1 . . . . . 55 S N . 52944 1 145 . 1 . 1 56 56 GLY H H 1 7.929 0.000 . 1 . . . . . 56 G HN . 52944 1 146 . 1 . 1 56 56 GLY C C 13 174.998 0.010 . 1 . . . . . 56 G CO . 52944 1 147 . 1 . 1 56 56 GLY CA C 13 46.002 0.007 . 1 . . . . . 56 G CA . 52944 1 148 . 1 . 1 56 56 GLY N N 15 110.708 0.000 . 1 . . . . . 56 G N . 52944 1 149 . 1 . 1 57 57 MET H H 1 7.694 0.000 . 1 . . . . . 57 M HN . 52944 1 150 . 1 . 1 57 57 MET C C 13 176.838 0.009 . 1 . . . . . 57 M CO . 52944 1 151 . 1 . 1 57 57 MET CA C 13 56.227 0.001 . 1 . . . . . 57 M CA . 52944 1 152 . 1 . 1 57 57 MET CB C 13 33.148 0.052 . 1 . . . . . 57 M CB . 52944 1 153 . 1 . 1 57 57 MET N N 15 120.199 0.000 . 1 . . . . . 57 M N . 52944 1 154 . 1 . 1 58 58 ALA H H 1 7.911 0.000 . 1 . . . . . 58 A HN . 52944 1 155 . 1 . 1 58 58 ALA C C 13 178.293 0.010 . 1 . . . . . 58 A CO . 52944 1 156 . 1 . 1 58 58 ALA CA C 13 53.302 0.000 . 1 . . . . . 58 A CA . 52944 1 157 . 1 . 1 58 58 ALA CB C 13 19.300 0.042 . 1 . . . . . 58 A CB . 52944 1 158 . 1 . 1 58 58 ALA N N 15 124.504 0.000 . 1 . . . . . 58 A N . 52944 1 159 . 1 . 1 59 59 ALA H H 1 7.885 0.000 . 1 . . . . . 59 A HN . 52944 1 160 . 1 . 1 59 59 ALA C C 13 178.159 0.014 . 1 . . . . . 59 A CO . 52944 1 161 . 1 . 1 59 59 ALA CA C 13 53.287 0.011 . 1 . . . . . 59 A CA . 52944 1 162 . 1 . 1 59 59 ALA CB C 13 19.351 0.000 . 1 . . . . . 59 A CB . 52944 1 163 . 1 . 1 59 59 ALA N N 15 122.647 0.000 . 1 . . . . . 59 A N . 52944 1 164 . 1 . 1 60 60 ASN H H 1 7.957 0.000 . 1 . . . . . 60 N HN . 52944 1 165 . 1 . 1 60 60 ASN C C 13 175.962 0.010 . 1 . . . . . 60 N CO . 52944 1 166 . 1 . 1 60 60 ASN CA C 13 53.737 0.020 . 1 . . . . . 60 N CA . 52944 1 167 . 1 . 1 60 60 ASN CB C 13 38.953 0.089 . 1 . . . . . 60 N CB . 52944 1 168 . 1 . 1 60 60 ASN N N 15 117.112 0.000 . 1 . . . . . 60 N N . 52944 1 169 . 1 . 1 61 61 MET H H 1 8.001 0.000 . 1 . . . . . 61 M HN . 52944 1 170 . 1 . 1 61 61 MET C C 13 176.964 0.002 . 1 . . . . . 61 M CO . 52944 1 171 . 1 . 1 61 61 MET CA C 13 55.989 0.017 . 1 . . . . . 61 M CA . 52944 1 172 . 1 . 1 61 61 MET CB C 13 32.882 0.047 . 1 . . . . . 61 M CB . 52944 1 173 . 1 . 1 61 61 MET N N 15 120.780 0.000 . 1 . . . . . 61 M N . 52944 1 174 . 1 . 1 62 62 SER H H 1 8.025 0.000 . 1 . . . . . 62 S HN . 52944 1 175 . 1 . 1 62 62 SER C C 13 175.483 0.024 . 1 . . . . . 62 S CO . 52944 1 176 . 1 . 1 62 62 SER CA C 13 59.320 0.000 . 1 . . . . . 62 S CA . 52944 1 177 . 1 . 1 62 62 SER CB C 13 64.088 0.018 . 1 . . . . . 62 S CB . 52944 1 178 . 1 . 1 62 62 SER N N 15 116.635 0.000 . 1 . . . . . 62 S N . 52944 1 179 . 1 . 1 63 63 GLY H H 1 8.125 0.000 . 1 . . . . . 63 G HN . 52944 1 180 . 1 . 1 63 63 GLY C C 13 174.591 0.013 . 1 . . . . . 63 G CO . 52944 1 181 . 1 . 1 63 63 GLY CA C 13 45.770 0.000 . 1 . . . . . 63 G CA . 52944 1 182 . 1 . 1 63 63 GLY N N 15 111.119 0.000 . 1 . . . . . 63 G N . 52944 1 183 . 1 . 1 64 64 THR H H 1 7.707 0.000 . 1 . . . . . 64 T HN . 52944 1 184 . 1 . 1 64 64 THR C C 13 174.758 0.010 . 1 . . . . . 64 T CO . 52944 1 185 . 1 . 1 64 64 THR CA C 13 62.155 0.020 . 1 . . . . . 64 T CA . 52944 1 186 . 1 . 1 64 64 THR CB C 13 70.267 0.066 . 1 . . . . . 64 T CB . 52944 1 187 . 1 . 1 64 64 THR N N 15 113.854 0.000 . 1 . . . . . 64 T N . 52944 1 188 . 1 . 1 65 65 PHE H H 1 8.123 0.000 . 1 . . . . . 65 F HN . 52944 1 189 . 1 . 1 65 65 PHE C C 13 176.651 0.004 . 1 . . . . . 65 F CO . 52944 1 190 . 1 . 1 65 65 PHE CA C 13 58.362 0.004 . 1 . . . . . 65 F CA . 52944 1 191 . 1 . 1 65 65 PHE CB C 13 39.722 0.005 . 1 . . . . . 65 F CB . 52944 1 192 . 1 . 1 65 65 PHE N N 15 123.054 0.000 . 1 . . . . . 65 F N . 52944 1 193 . 1 . 1 66 66 GLY H H 1 8.112 0.000 . 1 . . . . . 66 G HN . 52944 1 194 . 1 . 1 66 66 GLY C C 13 174.853 0.004 . 1 . . . . . 66 G CO . 52944 1 195 . 1 . 1 66 66 GLY CA C 13 45.773 0.011 . 1 . . . . . 66 G CA . 52944 1 196 . 1 . 1 66 66 GLY N N 15 111.700 0.000 . 1 . . . . . 66 G N . 52944 1 197 . 1 . 1 67 67 GLY H H 1 7.678 0.000 . 1 . . . . . 67 G HN . 52944 1 198 . 1 . 1 67 67 GLY C C 13 174.252 0.003 . 1 . . . . . 67 G CO . 52944 1 199 . 1 . 1 67 67 GLY CA C 13 45.532 0.013 . 1 . . . . . 67 G CA . 52944 1 200 . 1 . 1 67 67 GLY N N 15 108.884 0.000 . 1 . . . . . 67 G N . 52944 1 201 . 1 . 1 68 68 ALA H H 1 7.960 0.000 . 1 . . . . . 68 A HN . 52944 1 202 . 1 . 1 68 68 ALA C C 13 177.760 0.011 . 1 . . . . . 68 A CO . 52944 1 203 . 1 . 1 68 68 ALA CA C 13 52.935 0.027 . 1 . . . . . 68 A CA . 52944 1 204 . 1 . 1 68 68 ALA CB C 13 19.633 0.056 . 1 . . . . . 68 A CB . 52944 1 205 . 1 . 1 68 68 ALA N N 15 123.793 0.000 . 1 . . . . . 68 A N . 52944 1 206 . 1 . 1 69 69 ASN H H 1 8.172 0.000 . 1 . . . . . 69 N HN . 52944 1 207 . 1 . 1 69 69 ASN C C 13 175.041 0.014 . 1 . . . . . 69 N CO . 52944 1 208 . 1 . 1 69 69 ASN CA C 13 53.470 0.020 . 1 . . . . . 69 N CA . 52944 1 209 . 1 . 1 69 69 ASN CB C 13 38.990 0.080 . 1 . . . . . 69 N CB . 52944 1 210 . 1 . 1 69 69 ASN N N 15 117.378 0.000 . 1 . . . . . 69 N N . 52944 1 211 . 1 . 1 70 70 MET H H 1 7.867 0.000 . 1 . . . . . 70 M HN . 52944 1 212 . 1 . 1 70 70 MET C C 13 174.461 0.000 . 1 . . . . . 70 M CO . 52944 1 213 . 1 . 1 70 70 MET N N 15 121.659 0.000 . 1 . . . . . 70 M N . 52944 1 214 . 1 . 1 71 71 PRO C C 13 176.721 0.000 . 1 . . . . . 71 P CO . 52944 1 215 . 1 . 1 71 71 PRO CA C 13 63.535 0.000 . 1 . . . . . 71 P CA . 52944 1 216 . 1 . 1 71 71 PRO CB C 13 32.413 0.000 . 1 . . . . . 71 P CB . 52944 1 217 . 1 . 1 72 72 ASN H H 1 8.211 0.000 . 1 . . . . . 72 N HN . 52944 1 218 . 1 . 1 72 72 ASN C C 13 175.206 0.014 . 1 . . . . . 72 N CO . 52944 1 219 . 1 . 1 72 72 ASN CA C 13 53.498 0.048 . 1 . . . . . 72 N CA . 52944 1 220 . 1 . 1 72 72 ASN CB C 13 38.775 0.052 . 1 . . . . . 72 N CB . 52944 1 221 . 1 . 1 72 72 ASN N N 15 118.685 0.000 . 1 . . . . . 72 N N . 52944 1 222 . 1 . 1 73 73 LEU H H 1 7.856 0.000 . 1 . . . . . 73 L HN . 52944 1 223 . 1 . 1 73 73 LEU C C 13 176.669 0.000 . 1 . . . . . 73 L CO . 52944 1 224 . 1 . 1 73 73 LEU CA C 13 55.384 0.000 . 1 . . . . . 73 L CA . 52944 1 225 . 1 . 1 73 73 LEU CB C 13 42.737 0.000 . 1 . . . . . 73 L CB . 52944 1 226 . 1 . 1 73 73 LEU N N 15 122.854 0.000 . 1 . . . . . 73 L N . 52944 1 227 . 1 . 1 75 75 PRO C C 13 177.654 0.000 . 1 . . . . . 75 P CO . 52944 1 228 . 1 . 1 75 75 PRO CA C 13 63.933 0.000 . 1 . . . . . 75 P CA . 52944 1 229 . 1 . 1 75 75 PRO CB C 13 32.085 0.000 . 1 . . . . . 75 P CB . 52944 1 230 . 1 . 1 76 76 GLY H H 1 7.895 0.000 . 1 . . . . . 76 G HN . 52944 1 231 . 1 . 1 76 76 GLY C C 13 175.602 1.853 . 1 . . . . . 76 G CO . 52944 1 232 . 1 . 1 76 76 GLY CA C 13 48.786 3.616 . 1 . . . . . 76 G CA . 52944 1 233 . 1 . 1 76 76 GLY N N 15 109.785 0.000 . 1 . . . . . 76 G N . 52944 1 234 . 1 . 1 77 77 ALA H H 1 8.043 0.000 . 1 . . . . . 77 A HN . 52944 1 235 . 1 . 1 77 77 ALA C C 13 175.944 0.000 . 1 . . . . . 77 A CO . 52944 1 236 . 1 . 1 77 77 ALA CA C 13 50.658 0.000 . 1 . . . . . 77 A CA . 52944 1 237 . 1 . 1 77 77 ALA CB C 13 18.563 0.000 . 1 . . . . . 77 A CB . 52944 1 238 . 1 . 1 77 77 ALA N N 15 125.274 0.000 . 1 . . . . . 77 A N . 52944 1 239 . 1 . 1 78 78 PRO C C 13 178.084 0.000 . 1 . . . . . 78 P CO . 52944 1 240 . 1 . 1 78 78 PRO CA C 13 63.910 0.000 . 1 . . . . . 78 P CA . 52944 1 241 . 1 . 1 79 79 GLY H H 1 8.200 0.000 . 1 . . . . . 79 G HN . 52944 1 242 . 1 . 1 79 79 GLY C C 13 174.338 0.014 . 1 . . . . . 79 G CO . 52944 1 243 . 1 . 1 79 79 GLY CA C 13 45.605 0.011 . 1 . . . . . 79 G CA . 52944 1 244 . 1 . 1 79 79 GLY N N 15 110.133 0.000 . 1 . . . . . 79 G N . 52944 1 245 . 1 . 1 80 80 ALA H H 1 7.850 0.000 . 1 . . . . . 80 A HN . 52944 1 246 . 1 . 1 80 80 ALA C C 13 178.364 0.021 . 1 . . . . . 80 A CO . 52944 1 247 . 1 . 1 80 80 ALA CA C 13 52.959 0.013 . 1 . . . . . 80 A CA . 52944 1 248 . 1 . 1 80 80 ALA CB C 13 19.750 0.005 . 1 . . . . . 80 A CB . 52944 1 249 . 1 . 1 80 80 ALA N N 15 123.837 0.000 . 1 . . . . . 80 A N . 52944 1 250 . 1 . 1 81 81 GLY H H 1 8.056 0.000 . 1 . . . . . 81 G HN . 52944 1 251 . 1 . 1 81 81 GLY C C 13 173.538 0.095 . 1 . . . . . 81 G CO . 52944 1 252 . 1 . 1 81 81 GLY CA C 13 45.290 0.068 . 1 . . . . . 81 G CA . 52944 1 253 . 1 . 1 81 81 GLY N N 15 108.080 0.000 . 1 . . . . . 81 G N . 52944 1 254 . 1 . 1 82 82 TYR H H 1 7.409 0.000 . 1 . . . . . 82 Y HN . 52944 1 255 . 1 . 1 82 82 TYR C C 13 173.237 0.000 . 1 . . . . . 82 Y CO . 52944 1 256 . 1 . 1 82 82 TYR CA C 13 55.574 0.000 . 1 . . . . . 82 Y CA . 52944 1 257 . 1 . 1 82 82 TYR CB C 13 38.264 0.000 . 1 . . . . . 82 Y CB . 52944 1 258 . 1 . 1 82 82 TYR N N 15 120.487 0.000 . 1 . . . . . 82 Y N . 52944 1 259 . 1 . 1 87 87 PRO C C 13 178.255 0.000 . 1 . . . . . 87 P CO . 52944 1 260 . 1 . 1 88 88 GLY H H 1 8.353 0.000 . 1 . . . . . 88 G HN . 52944 1 261 . 1 . 1 88 88 GLY C C 13 175.090 0.000 . 1 . . . . . 88 G CO . 52944 1 262 . 1 . 1 88 88 GLY CA C 13 45.578 0.000 . 1 . . . . . 88 G CA . 52944 1 263 . 1 . 1 88 88 GLY N N 15 110.768 0.000 . 1 . . . . . 88 G N . 52944 1 264 . 1 . 1 89 89 GLY H H 1 7.946 0.000 . 1 . . . . . 89 G HN . 52944 1 265 . 1 . 1 89 89 GLY C C 13 174.108 0.004 . 1 . . . . . 89 G CO . 52944 1 266 . 1 . 1 89 89 GLY CA C 13 45.149 0.002 . 1 . . . . . 89 G CA . 52944 1 267 . 1 . 1 89 89 GLY N N 15 108.912 0.000 . 1 . . . . . 89 G N . 52944 1 268 . 1 . 1 90 90 PHE H H 1 8.041 0.000 . 1 . . . . . 90 F HN . 52944 1 269 . 1 . 1 90 90 PHE C C 13 176.895 0.014 . 1 . . . . . 90 F CO . 52944 1 270 . 1 . 1 90 90 PHE CA C 13 58.629 0.016 . 1 . . . . . 90 F CA . 52944 1 271 . 1 . 1 90 90 PHE CB C 13 39.933 0.009 . 1 . . . . . 90 F CB . 52944 1 272 . 1 . 1 90 90 PHE N N 15 119.709 0.000 . 1 . . . . . 90 F N . 52944 1 273 . 1 . 1 91 91 GLY H H 1 8.239 0.000 . 1 . . . . . 91 G HN . 52944 1 274 . 1 . 1 91 91 GLY C C 13 173.980 0.019 . 1 . . . . . 91 G CO . 52944 1 275 . 1 . 1 91 91 GLY CA C 13 45.446 0.020 . 1 . . . . . 91 G CA . 52944 1 276 . 1 . 1 91 91 GLY N N 15 111.239 0.000 . 1 . . . . . 91 G N . 52944 1 277 . 1 . 1 92 92 GLN H H 1 7.880 0.000 . 1 . . . . . 92 Q HN . 52944 1 278 . 1 . 1 92 92 GLN C C 13 174.002 0.000 . 1 . . . . . 92 Q CO . 52944 1 279 . 1 . 1 92 92 GLN CA C 13 53.771 0.000 . 1 . . . . . 92 Q CA . 52944 1 280 . 1 . 1 92 92 GLN CB C 13 29.243 0.000 . 1 . . . . . 92 Q CB . 52944 1 281 . 1 . 1 92 92 GLN N N 15 121.006 0.000 . 1 . . . . . 92 Q N . 52944 1 282 . 1 . 1 94 94 PRO C C 13 177.226 0.000 . 1 . . . . . 94 P CO . 52944 1 283 . 1 . 1 94 94 PRO CA C 13 63.206 0.000 . 1 . . . . . 94 P CA . 52944 1 284 . 1 . 1 94 94 PRO CB C 13 32.460 0.000 . 1 . . . . . 94 P CB . 52944 1 285 . 1 . 1 95 95 SER H H 1 8.096 0.000 . 1 . . . . . 95 S HN . 52944 1 286 . 1 . 1 95 95 SER C C 13 174.635 0.188 . 1 . . . . . 95 S CO . 52944 1 287 . 1 . 1 95 95 SER CA C 13 58.633 0.148 . 1 . . . . . 95 S CA . 52944 1 288 . 1 . 1 95 95 SER CB C 13 64.213 0.051 . 1 . . . . . 95 S CB . 52944 1 289 . 1 . 1 95 95 SER N N 15 116.193 0.000 . 1 . . . . . 95 S N . 52944 1 290 . 1 . 1 96 96 ALA H H 1 8.145 0.000 . 1 . . . . . 96 A HN . 52944 1 291 . 1 . 1 96 96 ALA C C 13 177.941 0.007 . 1 . . . . . 96 A CO . 52944 1 292 . 1 . 1 96 96 ALA CA C 13 52.919 0.008 . 1 . . . . . 96 A CA . 52944 1 293 . 1 . 1 96 96 ALA CB C 13 19.534 0.005 . 1 . . . . . 96 A CB . 52944 1 294 . 1 . 1 96 96 ALA N N 15 126.261 0.000 . 1 . . . . . 96 A N . 52944 1 295 . 1 . 1 97 97 GLN H H 1 8.021 0.000 . 1 . . . . . 97 Q HN . 52944 1 296 . 1 . 1 97 97 GLN C C 13 176.033 0.007 . 1 . . . . . 97 Q CO . 52944 1 297 . 1 . 1 97 97 GLN CA C 13 55.978 0.020 . 1 . . . . . 97 Q CA . 52944 1 298 . 1 . 1 97 97 GLN CB C 13 29.820 0.042 . 1 . . . . . 97 Q CB . 52944 1 299 . 1 . 1 97 97 GLN N N 15 119.603 0.000 . 1 . . . . . 97 Q N . 52944 1 300 . 1 . 1 98 98 GLN H H 1 8.124 0.000 . 1 . . . . . 98 Q HN . 52944 1 301 . 1 . 1 98 98 GLN C C 13 174.112 0.000 . 1 . . . . . 98 Q CO . 52944 1 302 . 1 . 1 98 98 GLN CA C 13 53.823 0.000 . 1 . . . . . 98 Q CA . 52944 1 303 . 1 . 1 98 98 GLN CB C 13 29.187 0.000 . 1 . . . . . 98 Q CB . 52944 1 304 . 1 . 1 98 98 GLN N N 15 123.448 0.000 . 1 . . . . . 98 Q N . 52944 1 305 . 1 . 1 102 102 PRO C C 13 175.965 0.000 . 1 . . . . . 102 P CO . 52944 1 306 . 1 . 1 102 102 PRO CB C 13 30.008 0.000 . 1 . . . . . 102 P CB . 52944 1 307 . 1 . 1 103 103 TYR H H 1 8.205 0.000 . 1 . . . . . 103 Y HN . 52944 1 308 . 1 . 1 103 103 TYR C C 13 177.267 0.010 . 1 . . . . . 103 Y CO . 52944 1 309 . 1 . 1 103 103 TYR CA C 13 61.776 0.004 . 1 . . . . . 103 Y CA . 52944 1 310 . 1 . 1 103 103 TYR CB C 13 38.758 0.139 . 1 . . . . . 103 Y CB . 52944 1 311 . 1 . 1 103 103 TYR N N 15 124.532 0.000 . 1 . . . . . 103 Y N . 52944 1 312 . 1 . 1 104 104 GLY H H 1 8.394 0.000 . 1 . . . . . 104 G HN . 52944 1 313 . 1 . 1 104 104 GLY C C 13 173.952 0.085 . 1 . . . . . 104 G CO . 52944 1 314 . 1 . 1 104 104 GLY CA C 13 45.510 0.026 . 1 . . . . . 104 G CA . 52944 1 315 . 1 . 1 104 104 GLY N N 15 114.831 0.000 . 1 . . . . . 104 G N . 52944 1 316 . 1 . 1 105 105 MET H H 1 7.679 0.000 . 1 . . . . . 105 M HN . 52944 1 317 . 1 . 1 105 105 MET C C 13 175.673 0.001 . 1 . . . . . 105 M CO . 52944 1 318 . 1 . 1 105 105 MET CA C 13 55.819 0.015 . 1 . . . . . 105 M CA . 52944 1 319 . 1 . 1 105 105 MET CB C 13 33.205 0.042 . 1 . . . . . 105 M CB . 52944 1 320 . 1 . 1 105 105 MET N N 15 119.935 0.000 . 1 . . . . . 105 M N . 52944 1 321 . 1 . 1 106 106 TYR H H 1 7.903 0.000 . 1 . . . . . 106 Y HN . 52944 1 322 . 1 . 1 106 106 TYR C C 13 173.483 0.000 . 1 . . . . . 106 Y CO . 52944 1 323 . 1 . 1 106 106 TYR CA C 13 55.839 0.000 . 1 . . . . . 106 Y CA . 52944 1 324 . 1 . 1 106 106 TYR CB C 13 38.367 0.000 . 1 . . . . . 106 Y CB . 52944 1 325 . 1 . 1 106 106 TYR N N 15 121.418 0.000 . 1 . . . . . 106 Y N . 52944 1 326 . 1 . 1 109 109 PRO C C 13 178.050 0.000 . 1 . . . . . 109 P CO . 52944 1 327 . 1 . 1 109 109 PRO CA C 13 63.844 0.000 . 1 . . . . . 109 P CA . 52944 1 328 . 1 . 1 109 109 PRO CB C 13 32.160 0.000 . 1 . . . . . 109 P CB . 52944 1 329 . 1 . 1 110 110 GLY H H 1 8.268 0.000 . 1 . . . . . 110 G HN . 52944 1 330 . 1 . 1 110 110 GLY C C 13 175.042 0.000 . 1 . . . . . 110 G CO . 52944 1 331 . 1 . 1 110 110 GLY CA C 13 45.543 0.007 . 1 . . . . . 110 G CA . 52944 1 332 . 1 . 1 110 110 GLY N N 15 110.141 0.000 . 1 . . . . . 110 G N . 52944 1 333 . 1 . 1 111 111 GLY H H 1 7.978 0.000 . 1 . . . . . 111 G HN . 52944 1 334 . 1 . 1 111 111 GLY C C 13 173.825 0.007 . 1 . . . . . 111 G CO . 52944 1 335 . 1 . 1 111 111 GLY CA C 13 45.161 0.014 . 1 . . . . . 111 G CA . 52944 1 336 . 1 . 1 111 111 GLY N N 15 108.805 0.000 . 1 . . . . . 111 G N . 52944 1 337 . 1 . 1 112 112 ASN H H 1 8.181 0.000 . 1 . . . . . 112 N HN . 52944 1 338 . 1 . 1 112 112 ASN C C 13 173.025 0.000 . 1 . . . . . 112 N CO . 52944 1 339 . 1 . 1 112 112 ASN CA C 13 51.743 0.000 . 1 . . . . . 112 N CA . 52944 1 340 . 1 . 1 112 112 ASN CB C 13 38.864 0.000 . 1 . . . . . 112 N CB . 52944 1 341 . 1 . 1 112 112 ASN N N 15 119.673 0.000 . 1 . . . . . 112 N N . 52944 1 342 . 1 . 1 175 175 GLY C C 13 174.741 0.000 . 1 . . . . . 175 G CO . 52944 1 343 . 1 . 1 175 175 GLY CA C 13 45.526 0.000 . 1 . . . . . 175 G CA . 52944 1 344 . 1 . 1 176 176 SER H H 1 8.010 0.000 . 1 . . . . . 176 S HN . 52944 1 345 . 1 . 1 176 176 SER C C 13 175.587 0.002 . 1 . . . . . 176 S CO . 52944 1 346 . 1 . 1 176 176 SER CA C 13 59.097 0.002 . 1 . . . . . 176 S CA . 52944 1 347 . 1 . 1 176 176 SER CB C 13 64.193 0.012 . 1 . . . . . 176 S CB . 52944 1 348 . 1 . 1 176 176 SER N N 15 115.964 0.000 . 1 . . . . . 176 S N . 52944 1 349 . 1 . 1 177 177 GLY H H 1 8.299 0.000 . 1 . . . . . 177 G HN . 52944 1 350 . 1 . 1 177 177 GLY C C 13 174.474 0.000 . 1 . . . . . 177 G CO . 52944 1 351 . 1 . 1 177 177 GLY CA C 13 45.597 0.000 . 1 . . . . . 177 G CA . 52944 1 352 . 1 . 1 177 177 GLY N N 15 111.517 0.000 . 1 . . . . . 177 G N . 52944 1 stop_ save_