################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27618 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27618 1 2 '3D HNCACB' . . . 27618 1 3 '3D CBCA(CO)NH' . . . 27618 1 4 '3D HNCO' . . . 27618 1 5 '3D HN(CA)CO' . . . 27618 1 6 '2D 1H-15N HSQC' . . . 27618 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 $NMRPipe . . 27618 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 8 8 ARG C C 13 176.088 0.015 . 1 . . . . . 3 ARG C . 27618 1 2 . 1 1 8 8 ARG CA C 13 56.063 0.007 . 1 . . . . . 3 ARG CA . 27618 1 3 . 1 1 8 8 ARG CB C 13 30.836 0.000 . 1 . . . . . 3 ARG CB . 27618 1 4 . 1 1 9 9 ALA H H 1 8.333 0.009 . 1 . . . . . 4 ALA H . 27618 1 5 . 1 1 9 9 ALA C C 13 177.395 0.002 . 1 . . . . . 4 ALA C . 27618 1 6 . 1 1 9 9 ALA CA C 13 52.522 0.052 . 1 . . . . . 4 ALA CA . 27618 1 7 . 1 1 9 9 ALA CB C 13 19.324 0.036 . 1 . . . . . 4 ALA CB . 27618 1 8 . 1 1 9 9 ALA N N 15 125.089 0.021 . 1 . . . . . 4 ALA N . 27618 1 9 . 1 1 10 10 ALA H H 1 8.305 0.009 . 1 . . . . . 5 ALA H . 27618 1 10 . 1 1 10 10 ALA C C 13 177.544 0.028 . 1 . . . . . 5 ALA C . 27618 1 11 . 1 1 10 10 ALA CA C 13 52.234 0.032 . 1 . . . . . 5 ALA CA . 27618 1 12 . 1 1 10 10 ALA CB C 13 19.295 0.015 . 1 . . . . . 5 ALA CB . 27618 1 13 . 1 1 10 10 ALA N N 15 123.195 0.031 . 1 . . . . . 5 ALA N . 27618 1 14 . 1 1 11 11 LEU H H 1 8.235 0.008 . 1 . . . . . 6 LEU H . 27618 1 15 . 1 1 11 11 LEU C C 13 175.438 0.000 . 1 . . . . . 6 LEU C . 27618 1 16 . 1 1 11 11 LEU CA C 13 52.932 0.000 . 1 . . . . . 6 LEU CA . 27618 1 17 . 1 1 11 11 LEU CB C 13 41.710 0.000 . 1 . . . . . 6 LEU CB . 27618 1 18 . 1 1 11 11 LEU N N 15 122.784 0.021 . 1 . . . . . 6 LEU N . 27618 1 19 . 1 1 12 12 PRO C C 13 176.948 0.006 . 1 . . . . . 7 PRO C . 27618 1 20 . 1 1 12 12 PRO CA C 13 63.238 0.000 . 1 . . . . . 7 PRO CA . 27618 1 21 . 1 1 12 12 PRO CB C 13 32.161 0.000 . 1 . . . . . 7 PRO CB . 27618 1 22 . 1 1 13 13 SER H H 1 8.455 0.009 . 1 . . . . . 8 SER H . 27618 1 23 . 1 1 13 13 SER C C 13 174.905 0.006 . 1 . . . . . 8 SER C . 27618 1 24 . 1 1 13 13 SER CA C 13 58.100 0.062 . 1 . . . . . 8 SER CA . 27618 1 25 . 1 1 13 13 SER CB C 13 63.851 0.061 . 1 . . . . . 8 SER CB . 27618 1 26 . 1 1 13 13 SER N N 15 115.956 0.026 . 1 . . . . . 8 SER N . 27618 1 27 . 1 1 14 14 LEU H H 1 8.484 0.008 . 1 . . . . . 9 LEU H . 27618 1 28 . 1 1 14 14 LEU C C 13 177.559 0.023 . 1 . . . . . 9 LEU C . 27618 1 29 . 1 1 14 14 LEU CA C 13 55.405 0.061 . 1 . . . . . 9 LEU CA . 27618 1 30 . 1 1 14 14 LEU CB C 13 42.216 0.021 . 1 . . . . . 9 LEU CB . 27618 1 31 . 1 1 14 14 LEU N N 15 124.386 0.012 . 1 . . . . . 9 LEU N . 27618 1 32 . 1 1 15 15 GLU H H 1 8.380 0.008 . 1 . . . . . 10 GLU H . 27618 1 33 . 1 1 15 15 GLU C C 13 176.002 0.000 . 1 . . . . . 10 GLU C . 27618 1 34 . 1 1 15 15 GLU CA C 13 56.626 0.039 . 1 . . . . . 10 GLU CA . 27618 1 35 . 1 1 15 15 GLU CB C 13 30.543 0.059 . 1 . . . . . 10 GLU CB . 27618 1 36 . 1 1 15 15 GLU N N 15 120.405 0.016 . 1 . . . . . 10 GLU N . 27618 1 37 . 1 1 16 16 ASN H H 1 8.486 0.008 . 1 . . . . . 11 ASN H . 27618 1 38 . 1 1 16 16 ASN C C 13 175.111 0.014 . 1 . . . . . 11 ASN C . 27618 1 39 . 1 1 16 16 ASN CA C 13 53.174 0.062 . 1 . . . . . 11 ASN CA . 27618 1 40 . 1 1 16 16 ASN CB C 13 38.830 0.042 . 1 . . . . . 11 ASN CB . 27618 1 41 . 1 1 16 16 ASN N N 15 119.263 0.028 . 1 . . . . . 11 ASN N . 27618 1 42 . 1 1 17 17 LEU H H 1 8.402 0.008 . 1 . . . . . 12 LEU H . 27618 1 43 . 1 1 17 17 LEU C C 13 177.686 0.015 . 1 . . . . . 12 LEU C . 27618 1 44 . 1 1 17 17 LEU CA C 13 55.359 0.028 . 1 . . . . . 12 LEU CA . 27618 1 45 . 1 1 17 17 LEU CB C 13 42.283 0.044 . 1 . . . . . 12 LEU CB . 27618 1 46 . 1 1 17 17 LEU N N 15 123.133 0.017 . 1 . . . . . 12 LEU N . 27618 1 47 . 1 1 18 18 GLU H H 1 8.493 0.007 . 1 . . . . . 13 GLU H . 27618 1 48 . 1 1 18 18 GLU C C 13 176.332 0.000 . 1 . . . . . 13 GLU C . 27618 1 49 . 1 1 18 18 GLU CA C 13 56.398 0.026 . 1 . . . . . 13 GLU CA . 27618 1 50 . 1 1 18 18 GLU CB C 13 30.329 0.026 . 1 . . . . . 13 GLU CB . 27618 1 51 . 1 1 18 18 GLU N N 15 121.015 0.020 . 1 . . . . . 13 GLU N . 27618 1 52 . 1 1 19 19 ASP H H 1 8.376 0.009 . 1 . . . . . 14 ASP H . 27618 1 53 . 1 1 19 19 ASP C C 13 176.336 0.009 . 1 . . . . . 14 ASP C . 27618 1 54 . 1 1 19 19 ASP CA C 13 54.480 0.013 . 1 . . . . . 14 ASP CA . 27618 1 55 . 1 1 19 19 ASP CB C 13 41.435 0.000 . 1 . . . . . 14 ASP CB . 27618 1 56 . 1 1 19 19 ASP N N 15 121.212 0.069 . 1 . . . . . 14 ASP N . 27618 1 57 . 1 1 20 20 ASP H H 1 8.369 0.009 . 1 . . . . . 15 ASP H . 27618 1 58 . 1 1 20 20 ASP C C 13 176.272 0.001 . 1 . . . . . 15 ASP C . 27618 1 59 . 1 1 20 20 ASP CA C 13 54.499 0.011 . 1 . . . . . 15 ASP CA . 27618 1 60 . 1 1 20 20 ASP CB C 13 41.418 0.000 . 1 . . . . . 15 ASP CB . 27618 1 61 . 1 1 20 20 ASP N N 15 121.284 0.018 . 1 . . . . . 15 ASP N . 27618 1 62 . 1 1 21 21 ASP H H 1 8.421 0.008 . 1 . . . . . 16 ASP H . 27618 1 63 . 1 1 21 21 ASP C C 13 176.406 0.003 . 1 . . . . . 16 ASP C . 27618 1 64 . 1 1 21 21 ASP CA C 13 54.507 0.012 . 1 . . . . . 16 ASP CA . 27618 1 65 . 1 1 21 21 ASP CB C 13 41.348 0.012 . 1 . . . . . 16 ASP CB . 27618 1 66 . 1 1 21 21 ASP N N 15 121.428 0.050 . 1 . . . . . 16 ASP N . 27618 1 67 . 1 1 22 22 GLU H H 1 8.386 0.008 . 1 . . . . . 17 GLU H . 27618 1 68 . 1 1 22 22 GLU C C 13 176.253 0.014 . 1 . . . . . 17 GLU C . 27618 1 69 . 1 1 22 22 GLU CA C 13 56.613 0.046 . 1 . . . . . 17 GLU CA . 27618 1 70 . 1 1 22 22 GLU CB C 13 30.384 0.054 . 1 . . . . . 17 GLU CB . 27618 1 71 . 1 1 22 22 GLU N N 15 121.346 0.061 . 1 . . . . . 17 GLU N . 27618 1 72 . 1 1 23 23 PHE H H 1 8.310 0.007 . 1 . . . . . 18 PHE H . 27618 1 73 . 1 1 23 23 PHE C C 13 175.627 0.008 . 1 . . . . . 18 PHE C . 27618 1 74 . 1 1 23 23 PHE CA C 13 57.809 0.053 . 1 . . . . . 18 PHE CA . 27618 1 75 . 1 1 23 23 PHE CB C 13 39.775 0.063 . 1 . . . . . 18 PHE CB . 27618 1 76 . 1 1 23 23 PHE N N 15 121.313 0.039 . 1 . . . . . 18 PHE N . 27618 1 77 . 1 1 24 24 GLU H H 1 8.239 0.008 . 1 . . . . . 19 GLU H . 27618 1 78 . 1 1 24 24 GLU C C 13 175.395 0.003 . 1 . . . . . 19 GLU C . 27618 1 79 . 1 1 24 24 GLU CA C 13 56.196 0.071 . 1 . . . . . 19 GLU CA . 27618 1 80 . 1 1 24 24 GLU CB C 13 30.753 0.041 . 1 . . . . . 19 GLU CB . 27618 1 81 . 1 1 24 24 GLU N N 15 123.632 0.031 . 1 . . . . . 19 GLU N . 27618 1 82 . 1 1 25 25 ASP H H 1 8.310 0.008 . 1 . . . . . 20 ASP H . 27618 1 83 . 1 1 25 25 ASP C C 13 176.048 0.012 . 1 . . . . . 20 ASP C . 27618 1 84 . 1 1 25 25 ASP CA C 13 54.074 0.047 . 1 . . . . . 20 ASP CA . 27618 1 85 . 1 1 25 25 ASP CB C 13 41.321 0.033 . 1 . . . . . 20 ASP CB . 27618 1 86 . 1 1 25 25 ASP N N 15 122.234 0.023 . 1 . . . . . 20 ASP N . 27618 1 87 . 1 1 26 26 PHE H H 1 8.244 0.008 . 1 . . . . . 21 PHE H . 27618 1 88 . 1 1 26 26 PHE C C 13 175.783 0.005 . 1 . . . . . 21 PHE C . 27618 1 89 . 1 1 26 26 PHE CA C 13 57.814 0.047 . 1 . . . . . 21 PHE CA . 27618 1 90 . 1 1 26 26 PHE CB C 13 39.430 0.008 . 1 . . . . . 21 PHE CB . 27618 1 91 . 1 1 26 26 PHE N N 15 121.309 0.011 . 1 . . . . . 21 PHE N . 27618 1 92 . 1 1 27 27 ALA H H 1 8.317 0.009 . 1 . . . . . 22 ALA H . 27618 1 93 . 1 1 27 27 ALA C C 13 178.008 0.008 . 1 . . . . . 22 ALA C . 27618 1 94 . 1 1 27 27 ALA CA C 13 52.673 0.012 . 1 . . . . . 22 ALA CA . 27618 1 95 . 1 1 27 27 ALA CB C 13 19.261 0.016 . 1 . . . . . 22 ALA CB . 27618 1 96 . 1 1 27 27 ALA N N 15 125.361 0.027 . 1 . . . . . 22 ALA N . 27618 1 97 . 1 1 28 28 THR H H 1 8.131 0.008 . 1 . . . . . 23 THR H . 27618 1 98 . 1 1 28 28 THR C C 13 174.846 0.012 . 1 . . . . . 23 THR C . 27618 1 99 . 1 1 28 28 THR CA C 13 62.200 0.086 . 1 . . . . . 23 THR CA . 27618 1 100 . 1 1 28 28 THR CB C 13 69.705 0.069 . 1 . . . . . 23 THR CB . 27618 1 101 . 1 1 28 28 THR N N 15 113.884 0.042 . 1 . . . . . 23 THR N . 27618 1 102 . 1 1 29 29 GLU H H 1 8.444 0.008 . 1 . . . . . 24 GLU H . 27618 1 103 . 1 1 29 29 GLU C C 13 175.877 0.003 . 1 . . . . . 24 GLU C . 27618 1 104 . 1 1 29 29 GLU CA C 13 56.517 0.074 . 1 . . . . . 24 GLU CA . 27618 1 105 . 1 1 29 29 GLU CB C 13 30.192 0.015 . 1 . . . . . 24 GLU CB . 27618 1 106 . 1 1 29 29 GLU N N 15 122.767 0.020 . 1 . . . . . 24 GLU N . 27618 1 107 . 1 1 30 30 ASN H H 1 8.311 0.008 . 1 . . . . . 25 ASN H . 27618 1 108 . 1 1 30 30 ASN C C 13 174.381 0.011 . 1 . . . . . 25 ASN C . 27618 1 109 . 1 1 30 30 ASN CA C 13 53.035 0.139 . 1 . . . . . 25 ASN CA . 27618 1 110 . 1 1 30 30 ASN CB C 13 39.104 0.028 . 1 . . . . . 25 ASN CB . 27618 1 111 . 1 1 30 30 ASN N N 15 119.555 0.028 . 1 . . . . . 25 ASN N . 27618 1 112 . 1 1 31 31 TRP H H 1 8.185 0.008 . 1 . . . . . 26 TRP H . 27618 1 113 . 1 1 31 31 TRP C C 13 174.333 0.000 . 1 . . . . . 26 TRP C . 27618 1 114 . 1 1 31 31 TRP CA C 13 55.057 0.000 . 1 . . . . . 26 TRP CA . 27618 1 115 . 1 1 31 31 TRP CB C 13 29.034 0.000 . 1 . . . . . 26 TRP CB . 27618 1 116 . 1 1 31 31 TRP N N 15 123.119 0.030 . 1 . . . . . 26 TRP N . 27618 1 117 . 1 1 32 32 PRO C C 13 177.032 0.000 . 1 . . . . . 27 PRO C . 27618 1 118 . 1 1 32 32 PRO CA C 13 63.326 0.078 . 1 . . . . . 27 PRO CA . 27618 1 119 . 1 1 32 32 PRO CB C 13 32.106 0.016 . 1 . . . . . 27 PRO CB . 27618 1 120 . 1 1 33 33 MET H H 1 8.517 0.008 . 1 . . . . . 28 MET H . 27618 1 121 . 1 1 33 33 MET C C 13 176.411 0.020 . 1 . . . . . 28 MET C . 27618 1 122 . 1 1 33 33 MET CA C 13 55.425 0.022 . 1 . . . . . 28 MET CA . 27618 1 123 . 1 1 33 33 MET CB C 13 32.896 0.094 . 1 . . . . . 28 MET CB . 27618 1 124 . 1 1 33 33 MET N N 15 120.894 0.060 . 1 . . . . . 28 MET N . 27618 1 125 . 1 1 34 34 LYS H H 1 8.447 0.008 . 1 . . . . . 29 LYS H . 27618 1 126 . 1 1 34 34 LYS C C 13 176.421 0.021 . 1 . . . . . 29 LYS C . 27618 1 127 . 1 1 34 34 LYS CA C 13 56.382 0.048 . 1 . . . . . 29 LYS CA . 27618 1 128 . 1 1 34 34 LYS CB C 13 33.402 0.045 . 1 . . . . . 29 LYS CB . 27618 1 129 . 1 1 34 34 LYS N N 15 123.417 0.110 . 1 . . . . . 29 LYS N . 27618 1 130 . 1 1 35 35 ASP H H 1 8.610 0.008 . 1 . . . . . 30 ASP H . 27618 1 131 . 1 1 35 35 ASP C C 13 176.691 0.011 . 1 . . . . . 30 ASP C . 27618 1 132 . 1 1 35 35 ASP CA C 13 54.628 0.004 . 1 . . . . . 30 ASP CA . 27618 1 133 . 1 1 35 35 ASP CB C 13 41.002 0.052 . 1 . . . . . 30 ASP CB . 27618 1 134 . 1 1 35 35 ASP N N 15 122.445 0.020 . 1 . . . . . 30 ASP N . 27618 1 135 . 1 1 36 36 THR H H 1 8.210 0.009 . 1 . . . . . 31 THR H . 27618 1 136 . 1 1 36 36 THR C C 13 174.834 0.007 . 1 . . . . . 31 THR C . 27618 1 137 . 1 1 36 36 THR CA C 13 62.184 0.048 . 1 . . . . . 31 THR CA . 27618 1 138 . 1 1 36 36 THR CB C 13 69.720 0.044 . 1 . . . . . 31 THR CB . 27618 1 139 . 1 1 36 36 THR N N 15 114.612 0.020 . 1 . . . . . 31 THR N . 27618 1 140 . 1 1 37 37 GLU H H 1 8.540 0.008 . 1 . . . . . 32 GLU H . 27618 1 141 . 1 1 37 37 GLU C C 13 176.503 0.005 . 1 . . . . . 32 GLU C . 27618 1 142 . 1 1 37 37 GLU CA C 13 56.494 0.035 . 1 . . . . . 32 GLU CA . 27618 1 143 . 1 1 37 37 GLU CB C 13 30.201 0.015 . 1 . . . . . 32 GLU CB . 27618 1 144 . 1 1 37 37 GLU N N 15 123.394 0.016 . 1 . . . . . 32 GLU N . 27618 1 145 . 1 1 38 38 LEU H H 1 8.272 0.009 . 1 . . . . . 33 LEU H . 27618 1 146 . 1 1 38 38 LEU C C 13 177.134 0.013 . 1 . . . . . 33 LEU C . 27618 1 147 . 1 1 38 38 LEU CA C 13 55.046 0.053 . 1 . . . . . 33 LEU CA . 27618 1 148 . 1 1 38 38 LEU CB C 13 42.574 0.002 . 1 . . . . . 33 LEU CB . 27618 1 149 . 1 1 38 38 LEU N N 15 122.998 0.017 . 1 . . . . . 33 LEU N . 27618 1 150 . 1 1 39 39 ASP H H 1 8.504 0.007 . 1 . . . . . 34 ASP H . 27618 1 151 . 1 1 39 39 ASP C C 13 176.793 0.009 . 1 . . . . . 34 ASP C . 27618 1 152 . 1 1 39 39 ASP CA C 13 54.127 0.013 . 1 . . . . . 34 ASP CA . 27618 1 153 . 1 1 39 39 ASP CB C 13 41.198 0.060 . 1 . . . . . 34 ASP CB . 27618 1 154 . 1 1 39 39 ASP N N 15 122.168 0.010 . 1 . . . . . 34 ASP N . 27618 1 155 . 1 1 40 40 THR H H 1 8.318 0.008 . 1 . . . . . 35 THR H . 27618 1 156 . 1 1 40 40 THR C C 13 175.636 0.003 . 1 . . . . . 35 THR C . 27618 1 157 . 1 1 40 40 THR CA C 13 61.901 0.050 . 1 . . . . . 35 THR CA . 27618 1 158 . 1 1 40 40 THR CB C 13 69.561 0.036 . 1 . . . . . 35 THR CB . 27618 1 159 . 1 1 40 40 THR N N 15 114.749 0.020 . 1 . . . . . 35 THR N . 27618 1 160 . 1 1 41 41 GLY H H 1 8.542 0.008 . 1 . . . . . 36 GLY H . 27618 1 161 . 1 1 41 41 GLY C C 13 174.026 0.006 . 1 . . . . . 36 GLY C . 27618 1 162 . 1 1 41 41 GLY CA C 13 45.496 0.058 . 1 . . . . . 36 GLY CA . 27618 1 163 . 1 1 41 41 GLY N N 15 111.234 0.032 . 1 . . . . . 36 GLY N . 27618 1 164 . 1 1 42 42 ASP H H 1 8.315 0.009 . 1 . . . . . 37 ASP H . 27618 1 165 . 1 1 42 42 ASP C C 13 176.336 0.012 . 1 . . . . . 37 ASP C . 27618 1 166 . 1 1 42 42 ASP CA C 13 54.381 0.039 . 1 . . . . . 37 ASP CA . 27618 1 167 . 1 1 42 42 ASP CB C 13 41.324 0.021 . 1 . . . . . 37 ASP CB . 27618 1 168 . 1 1 42 42 ASP N N 15 120.603 0.019 . 1 . . . . . 37 ASP N . 27618 1 169 . 1 1 43 43 ASP H H 1 8.514 0.008 . 1 . . . . . 38 ASP H . 27618 1 170 . 1 1 43 43 ASP C C 13 176.876 0.016 . 1 . . . . . 38 ASP C . 27618 1 171 . 1 1 43 43 ASP CA C 13 54.490 0.038 . 1 . . . . . 38 ASP CA . 27618 1 172 . 1 1 43 43 ASP CB C 13 41.053 0.000 . 1 . . . . . 38 ASP CB . 27618 1 173 . 1 1 43 43 ASP N N 15 121.892 0.070 . 1 . . . . . 38 ASP N . 27618 1 174 . 1 1 44 44 THR H H 1 8.224 0.008 . 1 . . . . . 39 THR H . 27618 1 175 . 1 1 44 44 THR C C 13 174.852 0.008 . 1 . . . . . 39 THR C . 27618 1 176 . 1 1 44 44 THR CA C 13 62.805 0.087 . 1 . . . . . 39 THR CA . 27618 1 177 . 1 1 44 44 THR CB C 13 69.663 0.083 . 1 . . . . . 39 THR CB . 27618 1 178 . 1 1 44 44 THR N N 15 114.644 0.027 . 1 . . . . . 39 THR N . 27618 1 179 . 1 1 45 45 LEU H H 1 8.151 0.008 . 1 . . . . . 40 LEU H . 27618 1 180 . 1 1 45 45 LEU C C 13 177.109 0.005 . 1 . . . . . 40 LEU C . 27618 1 181 . 1 1 45 45 LEU CA C 13 55.225 0.014 . 1 . . . . . 40 LEU CA . 27618 1 182 . 1 1 45 45 LEU CB C 13 41.970 0.034 . 1 . . . . . 40 LEU CB . 27618 1 183 . 1 1 45 45 LEU N N 15 124.417 0.016 . 1 . . . . . 40 LEU N . 27618 1 184 . 1 1 46 46 TRP H H 1 8.110 0.008 . 1 . . . . . 41 TRP H . 27618 1 185 . 1 1 46 46 TRP C C 13 176.186 0.012 . 1 . . . . . 41 TRP C . 27618 1 186 . 1 1 46 46 TRP CA C 13 57.042 0.050 . 1 . . . . . 41 TRP CA . 27618 1 187 . 1 1 46 46 TRP CB C 13 29.657 0.053 . 1 . . . . . 41 TRP CB . 27618 1 188 . 1 1 46 46 TRP N N 15 122.341 0.032 . 1 . . . . . 41 TRP N . 27618 1 189 . 1 1 47 47 GLU H H 1 8.121 0.008 . 1 . . . . . 42 GLU H . 27618 1 190 . 1 1 47 47 GLU C C 13 175.655 0.006 . 1 . . . . . 42 GLU C . 27618 1 191 . 1 1 47 47 GLU CA C 13 56.440 0.005 . 1 . . . . . 42 GLU CA . 27618 1 192 . 1 1 47 47 GLU CB C 13 30.678 0.038 . 1 . . . . . 42 GLU CB . 27618 1 193 . 1 1 47 47 GLU N N 15 122.695 0.053 . 1 . . . . . 42 GLU N . 27618 1 194 . 1 1 48 48 ASN H H 1 8.235 0.010 . 1 . . . . . 43 ASN H . 27618 1 195 . 1 1 48 48 ASN C C 13 174.675 0.005 . 1 . . . . . 43 ASN C . 27618 1 196 . 1 1 48 48 ASN CA C 13 53.091 0.031 . 1 . . . . . 43 ASN CA . 27618 1 197 . 1 1 48 48 ASN CB C 13 38.887 0.039 . 1 . . . . . 43 ASN CB . 27618 1 198 . 1 1 48 48 ASN N N 15 119.473 0.020 . 1 . . . . . 43 ASN N . 27618 1 199 . 1 1 49 49 ASN H H 1 8.280 0.008 . 1 . . . . . 44 ASN H . 27618 1 200 . 1 1 49 49 ASN C C 13 175.078 0.015 . 1 . . . . . 44 ASN C . 27618 1 201 . 1 1 49 49 ASN CA C 13 53.089 0.045 . 1 . . . . . 44 ASN CA . 27618 1 202 . 1 1 49 49 ASN CB C 13 38.928 0.008 . 1 . . . . . 44 ASN CB . 27618 1 203 . 1 1 49 49 ASN N N 15 119.586 0.010 . 1 . . . . . 44 ASN N . 27618 1 204 . 1 1 50 50 TRP H H 1 8.145 0.008 . 1 . . . . . 45 TRP H . 27618 1 205 . 1 1 50 50 TRP C C 13 175.987 0.022 . 1 . . . . . 45 TRP C . 27618 1 206 . 1 1 50 50 TRP CA C 13 57.219 0.092 . 1 . . . . . 45 TRP CA . 27618 1 207 . 1 1 50 50 TRP CB C 13 29.472 0.044 . 1 . . . . . 45 TRP CB . 27618 1 208 . 1 1 50 50 TRP N N 15 121.673 0.016 . 1 . . . . . 45 TRP N . 27618 1 209 . 1 1 51 51 ASP H H 1 8.284 0.009 . 1 . . . . . 46 ASP H . 27618 1 210 . 1 1 51 51 ASP C C 13 175.949 0.016 . 1 . . . . . 46 ASP C . 27618 1 211 . 1 1 51 51 ASP CA C 13 54.221 0.012 . 1 . . . . . 46 ASP CA . 27618 1 212 . 1 1 51 51 ASP CB C 13 41.208 0.013 . 1 . . . . . 46 ASP CB . 27618 1 213 . 1 1 51 51 ASP N N 15 121.906 0.080 . 1 . . . . . 46 ASP N . 27618 1 214 . 1 1 52 52 ASP H H 1 8.184 0.009 . 1 . . . . . 47 ASP H . 27618 1 215 . 1 1 52 52 ASP C C 13 176.473 0.007 . 1 . . . . . 47 ASP C . 27618 1 216 . 1 1 52 52 ASP CA C 13 54.486 0.047 . 1 . . . . . 47 ASP CA . 27618 1 217 . 1 1 52 52 ASP CB C 13 41.270 0.038 . 1 . . . . . 47 ASP CB . 27618 1 218 . 1 1 52 52 ASP N N 15 121.114 0.062 . 1 . . . . . 47 ASP N . 27618 1 219 . 1 1 53 53 GLU H H 1 8.391 0.007 . 1 . . . . . 48 GLU H . 27618 1 220 . 1 1 53 53 GLU C C 13 176.290 0.018 . 1 . . . . . 48 GLU C . 27618 1 221 . 1 1 53 53 GLU CA C 13 56.631 0.016 . 1 . . . . . 48 GLU CA . 27618 1 222 . 1 1 53 53 GLU CB C 13 30.518 0.039 . 1 . . . . . 48 GLU CB . 27618 1 223 . 1 1 53 53 GLU N N 15 121.139 0.034 . 1 . . . . . 48 GLU N . 27618 1 224 . 1 1 54 54 ASP H H 1 8.489 0.008 . 1 . . . . . 49 ASP H . 27618 1 225 . 1 1 54 54 ASP C C 13 176.315 0.002 . 1 . . . . . 49 ASP C . 27618 1 226 . 1 1 54 54 ASP CA C 13 54.214 0.060 . 1 . . . . . 49 ASP CA . 27618 1 227 . 1 1 54 54 ASP CB C 13 41.167 0.016 . 1 . . . . . 49 ASP CB . 27618 1 228 . 1 1 54 54 ASP N N 15 122.075 0.066 . 1 . . . . . 49 ASP N . 27618 1 229 . 1 1 55 55 ILE H H 1 8.186 0.009 . 1 . . . . . 50 ILE H . 27618 1 230 . 1 1 55 55 ILE C C 13 176.961 0.005 . 1 . . . . . 50 ILE C . 27618 1 231 . 1 1 55 55 ILE CA C 13 61.384 0.076 . 1 . . . . . 50 ILE CA . 27618 1 232 . 1 1 55 55 ILE CB C 13 38.718 0.092 . 1 . . . . . 50 ILE CB . 27618 1 233 . 1 1 55 55 ILE N N 15 121.372 0.069 . 1 . . . . . 50 ILE N . 27618 1 234 . 1 1 56 56 GLY H H 1 8.535 0.008 . 1 . . . . . 51 GLY H . 27618 1 235 . 1 1 56 56 GLY C C 13 173.949 0.012 . 1 . . . . . 51 GLY C . 27618 1 236 . 1 1 56 56 GLY CA C 13 45.276 0.045 . 1 . . . . . 51 GLY CA . 27618 1 237 . 1 1 56 56 GLY N N 15 112.667 0.019 . 1 . . . . . 51 GLY N . 27618 1 238 . 1 1 57 57 ASP H H 1 8.359 0.008 . 1 . . . . . 52 ASP H . 27618 1 239 . 1 1 57 57 ASP C C 13 176.329 0.004 . 1 . . . . . 52 ASP C . 27618 1 240 . 1 1 57 57 ASP CA C 13 54.351 0.014 . 1 . . . . . 52 ASP CA . 27618 1 241 . 1 1 57 57 ASP CB C 13 41.492 0.009 . 1 . . . . . 52 ASP CB . 27618 1 242 . 1 1 57 57 ASP N N 15 120.572 0.033 . 1 . . . . . 52 ASP N . 27618 1 243 . 1 1 58 58 ASP H H 1 8.429 0.008 . 1 . . . . . 53 ASP H . 27618 1 244 . 1 1 58 58 ASP C C 13 176.065 0.010 . 1 . . . . . 53 ASP C . 27618 1 245 . 1 1 58 58 ASP CA C 13 54.449 0.014 . 1 . . . . . 53 ASP CA . 27618 1 246 . 1 1 58 58 ASP CB C 13 41.395 0.013 . 1 . . . . . 53 ASP CB . 27618 1 247 . 1 1 58 58 ASP N N 15 120.626 0.035 . 1 . . . . . 53 ASP N . 27618 1 248 . 1 1 59 59 ASP H H 1 8.369 0.008 . 1 . . . . . 54 ASP H . 27618 1 249 . 1 1 59 59 ASP C C 13 177.009 0.006 . 1 . . . . . 54 ASP C . 27618 1 250 . 1 1 59 59 ASP CA C 13 54.536 0.012 . 1 . . . . . 54 ASP CA . 27618 1 251 . 1 1 59 59 ASP CB C 13 41.059 0.011 . 1 . . . . . 54 ASP CB . 27618 1 252 . 1 1 59 59 ASP N N 15 120.481 0.020 . 1 . . . . . 54 ASP N . 27618 1 253 . 1 1 60 60 PHE H H 1 8.394 0.008 . 1 . . . . . 55 PHE H . 27618 1 254 . 1 1 60 60 PHE C C 13 176.892 0.015 . 1 . . . . . 55 PHE C . 27618 1 255 . 1 1 60 60 PHE CA C 13 59.293 0.039 . 1 . . . . . 55 PHE CA . 27618 1 256 . 1 1 60 60 PHE CB C 13 38.976 0.014 . 1 . . . . . 55 PHE CB . 27618 1 257 . 1 1 60 60 PHE N N 15 121.317 0.021 . 1 . . . . . 55 PHE N . 27618 1 258 . 1 1 61 61 SER H H 1 8.283 0.009 . 1 . . . . . 56 SER H . 27618 1 259 . 1 1 61 61 SER C C 13 175.905 0.000 . 1 . . . . . 56 SER C . 27618 1 260 . 1 1 61 61 SER CA C 13 60.157 0.007 . 1 . . . . . 56 SER CA . 27618 1 261 . 1 1 61 61 SER CB C 13 63.310 0.014 . 1 . . . . . 56 SER CB . 27618 1 262 . 1 1 61 61 SER N N 15 116.919 0.008 . 1 . . . . . 56 SER N . 27618 1 263 . 1 1 62 62 VAL H H 1 8.121 0.008 . 1 . . . . . 57 VAL H . 27618 1 264 . 1 1 62 62 VAL C C 13 178.041 0.001 . 1 . . . . . 57 VAL C . 27618 1 265 . 1 1 62 62 VAL CA C 13 64.737 0.098 . 1 . . . . . 57 VAL CA . 27618 1 266 . 1 1 62 62 VAL CB C 13 32.102 0.095 . 1 . . . . . 57 VAL CB . 27618 1 267 . 1 1 62 62 VAL N N 15 122.693 0.041 . 1 . . . . . 57 VAL N . 27618 1 268 . 1 1 63 63 GLN H H 1 8.280 0.009 . 1 . . . . . 58 GLN H . 27618 1 269 . 1 1 63 63 GLN C C 13 177.650 0.011 . 1 . . . . . 58 GLN C . 27618 1 270 . 1 1 63 63 GLN CA C 13 57.530 0.015 . 1 . . . . . 58 GLN CA . 27618 1 271 . 1 1 63 63 GLN CB C 13 28.620 0.035 . 1 . . . . . 58 GLN CB . 27618 1 272 . 1 1 63 63 GLN N N 15 121.989 0.035 . 1 . . . . . 58 GLN N . 27618 1 273 . 1 1 64 64 LEU H H 1 8.189 0.008 . 1 . . . . . 59 LEU H . 27618 1 274 . 1 1 64 64 LEU C C 13 178.865 0.009 . 1 . . . . . 59 LEU C . 27618 1 275 . 1 1 64 64 LEU CA C 13 56.975 0.018 . 1 . . . . . 59 LEU CA . 27618 1 276 . 1 1 64 64 LEU CB C 13 41.922 0.036 . 1 . . . . . 59 LEU CB . 27618 1 277 . 1 1 64 64 LEU N N 15 122.297 0.023 . 1 . . . . . 59 LEU N . 27618 1 278 . 1 1 65 65 GLN H H 1 8.221 0.009 . 1 . . . . . 60 GLN H . 27618 1 279 . 1 1 65 65 GLN C C 13 177.605 0.008 . 1 . . . . . 60 GLN C . 27618 1 280 . 1 1 65 65 GLN CA C 13 57.735 0.059 . 1 . . . . . 60 GLN CA . 27618 1 281 . 1 1 65 65 GLN CB C 13 28.766 0.036 . 1 . . . . . 60 GLN CB . 27618 1 282 . 1 1 65 65 GLN N N 15 118.964 0.018 . 1 . . . . . 60 GLN N . 27618 1 283 . 1 1 66 66 ALA H H 1 8.106 0.008 . 1 . . . . . 61 ALA H . 27618 1 284 . 1 1 66 66 ALA C C 13 179.654 0.007 . 1 . . . . . 61 ALA C . 27618 1 285 . 1 1 66 66 ALA CA C 13 54.228 0.048 . 1 . . . . . 61 ALA CA . 27618 1 286 . 1 1 66 66 ALA CB C 13 18.510 0.008 . 1 . . . . . 61 ALA CB . 27618 1 287 . 1 1 66 66 ALA N N 15 123.138 0.025 . 1 . . . . . 61 ALA N . 27618 1 288 . 1 1 67 67 GLU H H 1 8.209 0.008 . 1 . . . . . 62 GLU H . 27618 1 289 . 1 1 67 67 GLU C C 13 178.245 0.008 . 1 . . . . . 62 GLU C . 27618 1 290 . 1 1 67 67 GLU CA C 13 57.741 0.084 . 1 . . . . . 62 GLU CA . 27618 1 291 . 1 1 67 67 GLU CB C 13 29.726 0.040 . 1 . . . . . 62 GLU CB . 27618 1 292 . 1 1 67 67 GLU N N 15 119.361 0.057 . 1 . . . . . 62 GLU N . 27618 1 293 . 1 1 68 68 LEU H H 1 8.153 0.008 . 1 . . . . . 63 LEU H . 27618 1 294 . 1 1 68 68 LEU C C 13 178.863 0.007 . 1 . . . . . 63 LEU C . 27618 1 295 . 1 1 68 68 LEU CA C 13 56.507 0.000 . 1 . . . . . 63 LEU CA . 27618 1 296 . 1 1 68 68 LEU CB C 13 41.859 0.036 . 1 . . . . . 63 LEU CB . 27618 1 297 . 1 1 68 68 LEU N N 15 121.403 0.032 . 1 . . . . . 63 LEU N . 27618 1 298 . 1 1 69 69 LYS H H 1 8.028 0.009 . 1 . . . . . 64 LYS H . 27618 1 299 . 1 1 69 69 LYS C C 13 177.704 0.013 . 1 . . . . . 64 LYS C . 27618 1 300 . 1 1 69 69 LYS CA C 13 57.391 0.020 . 1 . . . . . 64 LYS CA . 27618 1 301 . 1 1 69 69 LYS CB C 13 32.740 0.031 . 1 . . . . . 64 LYS CB . 27618 1 302 . 1 1 69 69 LYS N N 15 120.356 0.064 . 1 . . . . . 64 LYS N . 27618 1 303 . 1 1 70 70 LYS H H 1 7.975 0.008 . 1 . . . . . 65 LYS H . 27618 1 304 . 1 1 70 70 LYS C C 13 177.282 0.002 . 1 . . . . . 65 LYS C . 27618 1 305 . 1 1 70 70 LYS CA C 13 57.428 0.089 . 1 . . . . . 65 LYS CA . 27618 1 306 . 1 1 70 70 LYS CB C 13 32.960 0.003 . 1 . . . . . 65 LYS CB . 27618 1 307 . 1 1 70 70 LYS N N 15 120.933 0.010 . 1 . . . . . 65 LYS N . 27618 1 308 . 1 1 71 71 LYS H H 1 8.158 0.008 . 1 . . . . . 66 LYS H . 27618 1 309 . 1 1 71 71 LYS C C 13 177.387 0.022 . 1 . . . . . 66 LYS C . 27618 1 310 . 1 1 71 71 LYS CA C 13 56.886 0.038 . 1 . . . . . 66 LYS CA . 27618 1 311 . 1 1 71 71 LYS CB C 13 33.180 0.002 . 1 . . . . . 66 LYS CB . 27618 1 312 . 1 1 71 71 LYS N N 15 121.059 0.016 . 1 . . . . . 66 LYS N . 27618 1 313 . 1 1 72 72 GLY H H 1 8.302 0.010 . 1 . . . . . 67 GLY H . 27618 1 314 . 1 1 72 72 GLY C C 13 174.126 0.009 . 1 . . . . . 67 GLY C . 27618 1 315 . 1 1 72 72 GLY CA C 13 45.331 0.060 . 1 . . . . . 67 GLY CA . 27618 1 316 . 1 1 72 72 GLY N N 15 109.581 0.080 . 1 . . . . . 67 GLY N . 27618 1 317 . 1 1 73 73 VAL H H 1 8.027 0.008 . 1 . . . . . 68 VAL H . 27618 1 318 . 1 1 73 73 VAL C C 13 176.088 0.003 . 1 . . . . . 68 VAL C . 27618 1 319 . 1 1 73 73 VAL CA C 13 62.040 0.049 . 1 . . . . . 68 VAL CA . 27618 1 320 . 1 1 73 73 VAL CB C 13 32.891 0.069 . 1 . . . . . 68 VAL CB . 27618 1 321 . 1 1 73 73 VAL N N 15 119.411 0.030 . 1 . . . . . 68 VAL N . 27618 1 322 . 1 1 74 74 ALA H H 1 8.477 0.007 . 1 . . . . . 69 ALA H . 27618 1 323 . 1 1 74 74 ALA C C 13 177.309 0.006 . 1 . . . . . 69 ALA C . 27618 1 324 . 1 1 74 74 ALA CA C 13 52.377 0.033 . 1 . . . . . 69 ALA CA . 27618 1 325 . 1 1 74 74 ALA CB C 13 19.375 0.009 . 1 . . . . . 69 ALA CB . 27618 1 326 . 1 1 74 74 ALA N N 15 128.210 0.017 . 1 . . . . . 69 ALA N . 27618 1 327 . 1 1 75 75 ALA H H 1 8.408 0.008 . 1 . . . . . 70 ALA H . 27618 1 328 . 1 1 75 75 ALA C C 13 176.750 0.011 . 1 . . . . . 70 ALA C . 27618 1 329 . 1 1 75 75 ALA CA C 13 52.431 0.019 . 1 . . . . . 70 ALA CA . 27618 1 330 . 1 1 75 75 ALA CB C 13 19.454 0.005 . 1 . . . . . 70 ALA CB . 27618 1 331 . 1 1 75 75 ALA N N 15 124.373 0.018 . 1 . . . . . 70 ALA N . 27618 1 332 . 1 1 76 76 ASN H H 1 8.050 0.008 . 1 . . . . . 71 ASN H . 27618 1 333 . 1 1 76 76 ASN C C 13 179.732 0.000 . 1 . . . . . 71 ASN C . 27618 1 334 . 1 1 76 76 ASN CA C 13 54.703 0.000 . 1 . . . . . 71 ASN CA . 27618 1 335 . 1 1 76 76 ASN CB C 13 40.400 0.000 . 1 . . . . . 71 ASN CB . 27618 1 336 . 1 1 76 76 ASN N N 15 123.381 0.003 . 1 . . . . . 71 ASN N . 27618 1 stop_ save_