################################### # 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 51947 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'list 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 $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 '2D 1H-15N HSQC' . . . 51947 1 2 '3D CBCANH' . . . 51947 1 3 '3D CBCA(CO)NH' . . . 51947 1 4 '3D HNCA' . . . 51947 1 5 '3D HNCO' . . . 51947 1 6 '3D HBHA(CO)NH' . . . 51947 1 7 '3D HCCH-COSY' . . . 51947 1 8 '3D HCCH-TOCSY' . . . 51947 1 9 '3D 1H-15N NOESY' . . . 51947 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 . . 51947 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 3 3 GLY HA2 H 1 3.984 0.014 . . . . . . . 366 GLY HA2 . 51947 1 2 . 1 . 1 3 3 GLY C C 13 171.200 0.000 . . . . . . . 366 GLY C . 51947 1 3 . 1 . 1 3 3 GLY CA C 13 42.343 0.047 . . . . . . . 366 GLY CA . 51947 1 4 . 1 . 1 4 4 THR H H 1 8.186 0.003 . . . . . . . 367 THR H . 51947 1 5 . 1 . 1 4 4 THR HA H 1 4.279 0.000 . . . . . . . 367 THR HA . 51947 1 6 . 1 . 1 4 4 THR HB H 1 4.141 0.005 . . . . . . . 367 THR HB . 51947 1 7 . 1 . 1 4 4 THR HG21 H 1 1.086 0.000 . . . . . . . 367 THR HG2 . 51947 1 8 . 1 . 1 4 4 THR HG22 H 1 1.086 0.000 . . . . . . . 367 THR HG2 . 51947 1 9 . 1 . 1 4 4 THR HG23 H 1 1.086 0.000 . . . . . . . 367 THR HG2 . 51947 1 10 . 1 . 1 4 4 THR C C 13 171.477 0.000 . . . . . . . 367 THR C . 51947 1 11 . 1 . 1 4 4 THR CA C 13 58.707 0.089 . . . . . . . 367 THR CA . 51947 1 12 . 1 . 1 4 4 THR CB C 13 66.666 0.037 . . . . . . . 367 THR CB . 51947 1 13 . 1 . 1 4 4 THR N N 15 113.793 0.042 . . . . . . . 367 THR N . 51947 1 14 . 1 . 1 5 5 ASN H H 1 8.432 0.003 . . . . . . . 368 ASN H . 51947 1 15 . 1 . 1 5 5 ASN HA H 1 4.644 0.000 . . . . . . . 368 ASN HA . 51947 1 16 . 1 . 1 5 5 ASN HB2 H 1 2.734 0.000 . . . . . . . 368 ASN HB2 . 51947 1 17 . 1 . 1 5 5 ASN HB3 H 1 2.665 0.000 . . . . . . . 368 ASN HB3 . 51947 1 18 . 1 . 1 5 5 ASN HD22 H 1 6.826 0.000 . . . . . . . 368 ASN HD22 . 51947 1 19 . 1 . 1 5 5 ASN C C 13 172.228 0.000 . . . . . . . 368 ASN C . 51947 1 20 . 1 . 1 5 5 ASN CA C 13 50.316 0.040 . . . . . . . 368 ASN CA . 51947 1 21 . 1 . 1 5 5 ASN CB C 13 35.748 0.084 . . . . . . . 368 ASN CB . 51947 1 22 . 1 . 1 5 5 ASN N N 15 121.369 0.079 . . . . . . . 368 ASN N . 51947 1 23 . 1 . 1 5 5 ASN ND2 N 15 112.393 0.009 . . . . . . . 368 ASN ND2 . 51947 1 24 . 1 . 1 6 6 VAL H H 1 8.019 0.003 . . . . . . . 369 VAL H . 51947 1 25 . 1 . 1 6 6 VAL HA H 1 4.000 0.000 . . . . . . . 369 VAL HA . 51947 1 26 . 1 . 1 6 6 VAL HB H 1 1.966 0.008 . . . . . . . 369 VAL HB . 51947 1 27 . 1 . 1 6 6 VAL HG11 H 1 0.786 0.000 . . . . . . . 369 VAL HG1 . 51947 1 28 . 1 . 1 6 6 VAL HG12 H 1 0.786 0.000 . . . . . . . 369 VAL HG1 . 51947 1 29 . 1 . 1 6 6 VAL HG13 H 1 0.786 0.000 . . . . . . . 369 VAL HG1 . 51947 1 30 . 1 . 1 6 6 VAL C C 13 172.721 0.000 . . . . . . . 369 VAL C . 51947 1 31 . 1 . 1 6 6 VAL CA C 13 59.296 0.039 . . . . . . . 369 VAL CA . 51947 1 32 . 1 . 1 6 6 VAL CB C 13 29.678 0.095 . . . . . . . 369 VAL CB . 51947 1 33 . 1 . 1 6 6 VAL CG1 C 13 17.847 0.000 . . . . . . . 369 VAL CG1 . 51947 1 34 . 1 . 1 6 6 VAL N N 15 120.183 0.045 . . . . . . . 369 VAL N . 51947 1 35 . 1 . 1 7 7 ASP H H 1 8.289 0.002 . . . . . . . 370 ASP H . 51947 1 36 . 1 . 1 7 7 ASP HA H 1 4.527 0.000 . . . . . . . 370 ASP HA . 51947 1 37 . 1 . 1 7 7 ASP HB2 H 1 2.645 0.000 . . . . . . . 370 ASP HB2 . 51947 1 38 . 1 . 1 7 7 ASP HB3 H 1 2.500 0.000 . . . . . . . 370 ASP HB3 . 51947 1 39 . 1 . 1 7 7 ASP C C 13 173.429 0.000 . . . . . . . 370 ASP C . 51947 1 40 . 1 . 1 7 7 ASP CA C 13 51.186 0.037 . . . . . . . 370 ASP CA . 51947 1 41 . 1 . 1 7 7 ASP CB C 13 38.192 0.030 . . . . . . . 370 ASP CB . 51947 1 42 . 1 . 1 7 7 ASP N N 15 123.861 0.037 . . . . . . . 370 ASP N . 51947 1 43 . 1 . 1 8 8 LEU H H 1 8.235 0.002 . . . . . . . 371 LEU H . 51947 1 44 . 1 . 1 8 8 LEU HA H 1 4.201 0.000 . . . . . . . 371 LEU HA . 51947 1 45 . 1 . 1 8 8 LEU HB2 H 1 1.564 0.000 . . . . . . . 371 LEU HB2 . 51947 1 46 . 1 . 1 8 8 LEU C C 13 175.275 0.000 . . . . . . . 371 LEU C . 51947 1 47 . 1 . 1 8 8 LEU CA C 13 52.521 0.009 . . . . . . . 371 LEU CA . 51947 1 48 . 1 . 1 8 8 LEU CB C 13 39.161 0.000 . . . . . . . 371 LEU CB . 51947 1 49 . 1 . 1 8 8 LEU N N 15 123.579 0.042 . . . . . . . 371 LEU N . 51947 1 50 . 1 . 1 9 9 GLY H H 1 8.399 0.003 . . . . . . . 372 GLY H . 51947 1 51 . 1 . 1 9 9 GLY HA3 H 1 3.875 0.000 . . . . . . . 372 GLY HA3 . 51947 1 52 . 1 . 1 9 9 GLY C C 13 171.596 0.000 . . . . . . . 372 GLY C . 51947 1 53 . 1 . 1 9 9 GLY CA C 13 42.546 0.035 . . . . . . . 372 GLY CA . 51947 1 54 . 1 . 1 9 9 GLY N N 15 108.864 0.028 . . . . . . . 372 GLY N . 51947 1 55 . 1 . 1 10 10 THR H H 1 7.872 0.003 . . . . . . . 373 THR H . 51947 1 56 . 1 . 1 10 10 THR HA H 1 4.234 0.000 . . . . . . . 373 THR HA . 51947 1 57 . 1 . 1 10 10 THR HB H 1 4.126 0.003 . . . . . . . 373 THR HB . 51947 1 58 . 1 . 1 10 10 THR HG21 H 1 1.071 0.001 . . . . . . . 373 THR HG2 . 51947 1 59 . 1 . 1 10 10 THR HG22 H 1 1.071 0.001 . . . . . . . 373 THR HG2 . 51947 1 60 . 1 . 1 10 10 THR HG23 H 1 1.071 0.001 . . . . . . . 373 THR HG2 . 51947 1 61 . 1 . 1 10 10 THR C C 13 171.705 0.000 . . . . . . . 373 THR C . 51947 1 62 . 1 . 1 10 10 THR CA C 13 58.849 0.045 . . . . . . . 373 THR CA . 51947 1 63 . 1 . 1 10 10 THR CB C 13 66.706 0.046 . . . . . . . 373 THR CB . 51947 1 64 . 1 . 1 10 10 THR CG2 C 13 18.436 0.000 . . . . . . . 373 THR CG2 . 51947 1 65 . 1 . 1 10 10 THR N N 15 113.627 0.087 . . . . . . . 373 THR N . 51947 1 66 . 1 . 1 11 11 LEU H H 1 8.166 0.002 . . . . . . . 374 LEU H . 51947 1 67 . 1 . 1 11 11 LEU HA H 1 4.278 0.000 . . . . . . . 374 LEU HA . 51947 1 68 . 1 . 1 11 11 LEU HB2 H 1 1.532 0.000 . . . . . . . 374 LEU HB2 . 51947 1 69 . 1 . 1 11 11 LEU C C 13 174.537 0.000 . . . . . . . 374 LEU C . 51947 1 70 . 1 . 1 11 11 LEU CA C 13 52.276 0.024 . . . . . . . 374 LEU CA . 51947 1 71 . 1 . 1 11 11 LEU CB C 13 39.379 0.118 . . . . . . . 374 LEU CB . 51947 1 72 . 1 . 1 11 11 LEU N N 15 124.535 0.051 . . . . . . . 374 LEU N . 51947 1 73 . 1 . 1 12 12 GLU H H 1 8.364 0.002 . . . . . . . 375 GLU H . 51947 1 74 . 1 . 1 12 12 GLU HA H 1 4.209 0.000 . . . . . . . 375 GLU HA . 51947 1 75 . 1 . 1 12 12 GLU HB2 H 1 1.968 0.000 . . . . . . . 375 GLU HB2 . 51947 1 76 . 1 . 1 12 12 GLU HB3 H 1 1.844 0.000 . . . . . . . 375 GLU HB3 . 51947 1 77 . 1 . 1 12 12 GLU C C 13 173.576 0.000 . . . . . . . 375 GLU C . 51947 1 78 . 1 . 1 12 12 GLU CA C 13 53.620 0.039 . . . . . . . 375 GLU CA . 51947 1 79 . 1 . 1 12 12 GLU CB C 13 27.209 0.100 . . . . . . . 375 GLU CB . 51947 1 80 . 1 . 1 12 12 GLU N N 15 121.727 0.031 . . . . . . . 375 GLU N . 51947 1 81 . 1 . 1 13 13 SER H H 1 8.153 0.003 . . . . . . . 376 SER H . 51947 1 82 . 1 . 1 13 13 SER HA H 1 4.330 0.000 . . . . . . . 376 SER HA . 51947 1 83 . 1 . 1 13 13 SER HB3 H 1 3.760 0.012 . . . . . . . 376 SER HB3 . 51947 1 84 . 1 . 1 13 13 SER C C 13 171.848 0.000 . . . . . . . 376 SER C . 51947 1 85 . 1 . 1 13 13 SER CA C 13 55.393 0.044 . . . . . . . 376 SER CA . 51947 1 86 . 1 . 1 13 13 SER CB C 13 60.831 0.093 . . . . . . . 376 SER CB . 51947 1 87 . 1 . 1 13 13 SER N N 15 116.134 0.038 . . . . . . . 376 SER N . 51947 1 88 . 1 . 1 14 14 GLU H H 1 8.425 0.004 . . . . . . . 377 GLU H . 51947 1 89 . 1 . 1 14 14 GLU HA H 1 4.189 0.000 . . . . . . . 377 GLU HA . 51947 1 90 . 1 . 1 14 14 GLU HB2 H 1 1.973 0.000 . . . . . . . 377 GLU HB2 . 51947 1 91 . 1 . 1 14 14 GLU HB3 H 1 1.839 0.000 . . . . . . . 377 GLU HB3 . 51947 1 92 . 1 . 1 14 14 GLU C C 13 173.261 0.000 . . . . . . . 377 GLU C . 51947 1 93 . 1 . 1 14 14 GLU CA C 13 53.816 0.071 . . . . . . . 377 GLU CA . 51947 1 94 . 1 . 1 14 14 GLU CB C 13 27.218 0.136 . . . . . . . 377 GLU CB . 51947 1 95 . 1 . 1 14 14 GLU N N 15 122.890 0.043 . . . . . . . 377 GLU N . 51947 1 96 . 1 . 1 15 15 ASP H H 1 8.216 0.006 . . . . . . . 378 ASP H . 51947 1 97 . 1 . 1 15 15 ASP HA H 1 4.471 0.000 . . . . . . . 378 ASP HA . 51947 1 98 . 1 . 1 15 15 ASP HB2 H 1 2.574 0.000 . . . . . . . 378 ASP HB2 . 51947 1 99 . 1 . 1 15 15 ASP HB3 H 1 2.456 0.000 . . . . . . . 378 ASP HB3 . 51947 1 100 . 1 . 1 15 15 ASP C C 13 172.956 0.000 . . . . . . . 378 ASP C . 51947 1 101 . 1 . 1 15 15 ASP CA C 13 51.404 0.011 . . . . . . . 378 ASP CA . 51947 1 102 . 1 . 1 15 15 ASP CB C 13 38.019 0.015 . . . . . . . 378 ASP CB . 51947 1 103 . 1 . 1 15 15 ASP N N 15 120.700 0.039 . . . . . . . 378 ASP N . 51947 1 104 . 1 . 1 16 16 LEU H H 1 7.950 0.002 . . . . . . . 379 LEU H . 51947 1 105 . 1 . 1 16 16 LEU HA H 1 4.223 0.000 . . . . . . . 379 LEU HA . 51947 1 106 . 1 . 1 16 16 LEU HB2 H 1 1.456 0.000 . . . . . . . 379 LEU HB2 . 51947 1 107 . 1 . 1 16 16 LEU C C 13 174.122 0.000 . . . . . . . 379 LEU C . 51947 1 108 . 1 . 1 16 16 LEU CA C 13 51.968 0.050 . . . . . . . 379 LEU CA . 51947 1 109 . 1 . 1 16 16 LEU CB C 13 39.089 0.147 . . . . . . . 379 LEU CB . 51947 1 110 . 1 . 1 16 16 LEU N N 15 121.917 0.049 . . . . . . . 379 LEU N . 51947 1 111 . 1 . 1 17 17 ILE H H 1 7.973 0.002 . . . . . . . 380 ILE H . 51947 1 112 . 1 . 1 17 17 ILE HA H 1 4.239 0.000 . . . . . . . 380 ILE HA . 51947 1 113 . 1 . 1 17 17 ILE HB H 1 1.759 0.005 . . . . . . . 380 ILE HB . 51947 1 114 . 1 . 1 17 17 ILE HG12 H 1 1.402 0.001 . . . . . . . 380 ILE HG12 . 51947 1 115 . 1 . 1 17 17 ILE HG13 H 1 1.052 0.004 . . . . . . . 380 ILE HG13 . 51947 1 116 . 1 . 1 17 17 ILE HG21 H 1 0.816 0.003 . . . . . . . 380 ILE HG2 . 51947 1 117 . 1 . 1 17 17 ILE HG22 H 1 0.816 0.003 . . . . . . . 380 ILE HG2 . 51947 1 118 . 1 . 1 17 17 ILE HG23 H 1 0.816 0.003 . . . . . . . 380 ILE HG2 . 51947 1 119 . 1 . 1 17 17 ILE HD11 H 1 0.744 0.006 . . . . . . . 380 ILE HD1 . 51947 1 120 . 1 . 1 17 17 ILE HD12 H 1 0.744 0.006 . . . . . . . 380 ILE HD1 . 51947 1 121 . 1 . 1 17 17 ILE HD13 H 1 0.744 0.006 . . . . . . . 380 ILE HD1 . 51947 1 122 . 1 . 1 17 17 ILE CA C 13 55.808 0.009 . . . . . . . 380 ILE CA . 51947 1 123 . 1 . 1 17 17 ILE CB C 13 35.280 0.029 . . . . . . . 380 ILE CB . 51947 1 124 . 1 . 1 17 17 ILE CG2 C 13 14.102 0.080 . . . . . . . 380 ILE CG2 . 51947 1 125 . 1 . 1 17 17 ILE CD1 C 13 9.550 0.046 . . . . . . . 380 ILE CD1 . 51947 1 126 . 1 . 1 17 17 ILE N N 15 123.684 0.056 . . . . . . . 380 ILE N . 51947 1 127 . 1 . 1 18 18 PRO HA H 1 4.250 0.000 . . . . . . . 381 PRO HA . 51947 1 128 . 1 . 1 18 18 PRO HB2 H 1 2.092 0.000 . . . . . . . 381 PRO HB2 . 51947 1 129 . 1 . 1 18 18 PRO HB3 H 1 1.659 0.000 . . . . . . . 381 PRO HB3 . 51947 1 130 . 1 . 1 18 18 PRO C C 13 173.538 0.000 . . . . . . . 381 PRO C . 51947 1 131 . 1 . 1 18 18 PRO CA C 13 59.991 0.071 . . . . . . . 381 PRO CA . 51947 1 132 . 1 . 1 18 18 PRO CB C 13 29.037 0.103 . . . . . . . 381 PRO CB . 51947 1 133 . 1 . 1 19 19 LEU H H 1 8.078 0.002 . . . . . . . 382 LEU H . 51947 1 134 . 1 . 1 19 19 LEU HA H 1 4.155 0.000 . . . . . . . 382 LEU HA . 51947 1 135 . 1 . 1 19 19 LEU HB2 H 1 1.440 0.000 . . . . . . . 382 LEU HB2 . 51947 1 136 . 1 . 1 19 19 LEU HB3 H 1 1.324 0.000 . . . . . . . 382 LEU HB3 . 51947 1 137 . 1 . 1 19 19 LEU C C 13 174.250 0.000 . . . . . . . 382 LEU C . 51947 1 138 . 1 . 1 19 19 LEU CA C 13 52.048 0.024 . . . . . . . 382 LEU CA . 51947 1 139 . 1 . 1 19 19 LEU CB C 13 39.544 0.142 . . . . . . . 382 LEU CB . 51947 1 140 . 1 . 1 19 19 LEU N N 15 121.939 0.042 . . . . . . . 382 LEU N . 51947 1 141 . 1 . 1 20 20 PHE H H 1 8.074 0.003 . . . . . . . 383 PHE H . 51947 1 142 . 1 . 1 20 20 PHE HA H 1 4.529 0.000 . . . . . . . 383 PHE HA . 51947 1 143 . 1 . 1 20 20 PHE HB2 H 1 3.035 0.000 . . . . . . . 383 PHE HB2 . 51947 1 144 . 1 . 1 20 20 PHE HB3 H 1 2.915 0.000 . . . . . . . 383 PHE HB3 . 51947 1 145 . 1 . 1 20 20 PHE C C 13 172.328 0.000 . . . . . . . 383 PHE C . 51947 1 146 . 1 . 1 20 20 PHE CA C 13 54.296 0.074 . . . . . . . 383 PHE CA . 51947 1 147 . 1 . 1 20 20 PHE CB C 13 36.627 0.131 . . . . . . . 383 PHE CB . 51947 1 148 . 1 . 1 20 20 PHE N N 15 120.336 0.044 . . . . . . . 383 PHE N . 51947 1 149 . 1 . 1 21 21 ASN H H 1 8.256 0.003 . . . . . . . 384 ASN H . 51947 1 150 . 1 . 1 21 21 ASN HA H 1 4.568 0.000 . . . . . . . 384 ASN HA . 51947 1 151 . 1 . 1 21 21 ASN HB3 H 1 2.622 0.000 . . . . . . . 384 ASN HB3 . 51947 1 152 . 1 . 1 21 21 ASN HD22 H 1 6.758 0.003 . . . . . . . 384 ASN HD22 . 51947 1 153 . 1 . 1 21 21 ASN C C 13 171.580 0.000 . . . . . . . 384 ASN C . 51947 1 154 . 1 . 1 21 21 ASN CA C 13 50.050 0.057 . . . . . . . 384 ASN CA . 51947 1 155 . 1 . 1 21 21 ASN CB C 13 36.170 0.028 . . . . . . . 384 ASN CB . 51947 1 156 . 1 . 1 21 21 ASN N N 15 120.602 0.028 . . . . . . . 384 ASN N . 51947 1 157 . 1 . 1 21 21 ASN ND2 N 15 112.066 0.054 . . . . . . . 384 ASN ND2 . 51947 1 158 . 1 . 1 22 22 ASP H H 1 8.185 0.002 . . . . . . . 385 ASP H . 51947 1 159 . 1 . 1 22 22 ASP HA H 1 4.474 0.000 . . . . . . . 385 ASP HA . 51947 1 160 . 1 . 1 22 22 ASP HB2 H 1 2.604 0.008 . . . . . . . 385 ASP HB2 . 51947 1 161 . 1 . 1 22 22 ASP HB3 H 1 2.533 0.000 . . . . . . . 385 ASP HB3 . 51947 1 162 . 1 . 1 22 22 ASP C C 13 173.526 0.000 . . . . . . . 385 ASP C . 51947 1 163 . 1 . 1 22 22 ASP CA C 13 51.347 0.020 . . . . . . . 385 ASP CA . 51947 1 164 . 1 . 1 22 22 ASP CB C 13 38.020 0.020 . . . . . . . 385 ASP CB . 51947 1 165 . 1 . 1 22 22 ASP N N 15 121.229 0.041 . . . . . . . 385 ASP N . 51947 1 166 . 1 . 1 23 23 VAL H H 1 7.962 0.007 . . . . . . . 386 VAL H . 51947 1 167 . 1 . 1 23 23 VAL HA H 1 3.938 0.016 . . . . . . . 386 VAL HA . 51947 1 168 . 1 . 1 23 23 VAL HB H 1 2.017 0.006 . . . . . . . 386 VAL HB . 51947 1 169 . 1 . 1 23 23 VAL HG11 H 1 0.838 0.019 . . . . . . . 386 VAL HG1 . 51947 1 170 . 1 . 1 23 23 VAL HG12 H 1 0.838 0.019 . . . . . . . 386 VAL HG1 . 51947 1 171 . 1 . 1 23 23 VAL HG13 H 1 0.838 0.019 . . . . . . . 386 VAL HG1 . 51947 1 172 . 1 . 1 23 23 VAL C C 13 173.862 0.000 . . . . . . . 386 VAL C . 51947 1 173 . 1 . 1 23 23 VAL CA C 13 59.921 0.040 . . . . . . . 386 VAL CA . 51947 1 174 . 1 . 1 23 23 VAL CB C 13 29.442 0.021 . . . . . . . 386 VAL CB . 51947 1 175 . 1 . 1 23 23 VAL CG1 C 13 17.804 0.084 . . . . . . . 386 VAL CG1 . 51947 1 176 . 1 . 1 23 23 VAL N N 15 119.936 0.037 . . . . . . . 386 VAL N . 51947 1 177 . 1 . 1 24 24 GLU H H 1 8.328 0.006 . . . . . . . 387 GLU H . 51947 1 178 . 1 . 1 24 24 GLU HA H 1 4.133 0.000 . . . . . . . 387 GLU HA . 51947 1 179 . 1 . 1 24 24 GLU HB3 H 1 1.933 0.001 . . . . . . . 387 GLU HB3 . 51947 1 180 . 1 . 1 24 24 GLU C C 13 174.190 0.000 . . . . . . . 387 GLU C . 51947 1 181 . 1 . 1 24 24 GLU CA C 13 54.158 0.045 . . . . . . . 387 GLU CA . 51947 1 182 . 1 . 1 24 24 GLU CB C 13 26.960 0.074 . . . . . . . 387 GLU CB . 51947 1 183 . 1 . 1 24 24 GLU N N 15 122.992 0.047 . . . . . . . 387 GLU N . 51947 1 184 . 1 . 1 25 25 SER H H 1 8.121 0.004 . . . . . . . 388 SER H . 51947 1 185 . 1 . 1 25 25 SER HA H 1 4.269 0.000 . . . . . . . 388 SER HA . 51947 1 186 . 1 . 1 25 25 SER HB3 H 1 3.781 0.000 . . . . . . . 388 SER HB3 . 51947 1 187 . 1 . 1 25 25 SER C C 13 171.874 0.000 . . . . . . . 388 SER C . 51947 1 188 . 1 . 1 25 25 SER CA C 13 55.799 0.027 . . . . . . . 388 SER CA . 51947 1 189 . 1 . 1 25 25 SER CB C 13 60.682 0.028 . . . . . . . 388 SER CB . 51947 1 190 . 1 . 1 25 25 SER N N 15 116.200 0.040 . . . . . . . 388 SER N . 51947 1 191 . 1 . 1 26 26 ALA H H 1 8.127 0.003 . . . . . . . 389 ALA H . 51947 1 192 . 1 . 1 26 26 ALA HA H 1 4.197 0.000 . . . . . . . 389 ALA HA . 51947 1 193 . 1 . 1 26 26 ALA HB1 H 1 1.295 0.010 . . . . . . . 389 ALA HB . 51947 1 194 . 1 . 1 26 26 ALA HB2 H 1 1.295 0.010 . . . . . . . 389 ALA HB . 51947 1 195 . 1 . 1 26 26 ALA HB3 H 1 1.295 0.010 . . . . . . . 389 ALA HB . 51947 1 196 . 1 . 1 26 26 ALA C C 13 175.096 0.000 . . . . . . . 389 ALA C . 51947 1 197 . 1 . 1 26 26 ALA CA C 13 49.860 0.044 . . . . . . . 389 ALA CA . 51947 1 198 . 1 . 1 26 26 ALA CB C 13 16.203 0.085 . . . . . . . 389 ALA CB . 51947 1 199 . 1 . 1 26 26 ALA N N 15 125.433 0.043 . . . . . . . 389 ALA N . 51947 1 200 . 1 . 1 27 27 LEU H H 1 7.909 0.002 . . . . . . . 390 LEU H . 51947 1 201 . 1 . 1 27 27 LEU HA H 1 4.159 0.000 . . . . . . . 390 LEU HA . 51947 1 202 . 1 . 1 27 27 LEU HB3 H 1 1.542 0.000 . . . . . . . 390 LEU HB3 . 51947 1 203 . 1 . 1 27 27 LEU C C 13 174.437 0.000 . . . . . . . 390 LEU C . 51947 1 204 . 1 . 1 27 27 LEU CA C 13 52.409 0.047 . . . . . . . 390 LEU CA . 51947 1 205 . 1 . 1 27 27 LEU CB C 13 39.179 0.096 . . . . . . . 390 LEU CB . 51947 1 206 . 1 . 1 27 27 LEU N N 15 119.809 0.033 . . . . . . . 390 LEU N . 51947 1 207 . 1 . 1 28 28 ASN H H 1 8.134 0.004 . . . . . . . 391 ASN H . 51947 1 208 . 1 . 1 28 28 ASN HA H 1 4.570 0.000 . . . . . . . 391 ASN HA . 51947 1 209 . 1 . 1 28 28 ASN HB2 H 1 2.737 0.000 . . . . . . . 391 ASN HB2 . 51947 1 210 . 1 . 1 28 28 ASN HB3 H 1 2.645 0.000 . . . . . . . 391 ASN HB3 . 51947 1 211 . 1 . 1 28 28 ASN HD22 H 1 6.854 0.001 . . . . . . . 391 ASN HD22 . 51947 1 212 . 1 . 1 28 28 ASN C C 13 172.245 0.000 . . . . . . . 391 ASN C . 51947 1 213 . 1 . 1 28 28 ASN CA C 13 50.224 0.051 . . . . . . . 391 ASN CA . 51947 1 214 . 1 . 1 28 28 ASN CB C 13 35.767 0.071 . . . . . . . 391 ASN CB . 51947 1 215 . 1 . 1 28 28 ASN N N 15 118.655 0.064 . . . . . . . 391 ASN N . 51947 1 216 . 1 . 1 28 28 ASN ND2 N 15 112.368 0.038 . . . . . . . 391 ASN ND2 . 51947 1 217 . 1 . 1 29 29 LYS H H 1 8.087 0.002 . . . . . . . 392 LYS H . 51947 1 218 . 1 . 1 29 29 LYS HA H 1 4.239 0.000 . . . . . . . 392 LYS HA . 51947 1 219 . 1 . 1 29 29 LYS HB2 H 1 1.780 0.000 . . . . . . . 392 LYS HB2 . 51947 1 220 . 1 . 1 29 29 LYS C C 13 173.538 0.000 . . . . . . . 392 LYS C . 51947 1 221 . 1 . 1 29 29 LYS CA C 13 53.376 0.075 . . . . . . . 392 LYS CA . 51947 1 222 . 1 . 1 29 29 LYS CB C 13 30.017 0.114 . . . . . . . 392 LYS CB . 51947 1 223 . 1 . 1 29 29 LYS N N 15 121.527 0.038 . . . . . . . 392 LYS N . 51947 1 224 . 1 . 1 30 30 SER H H 1 8.206 0.006 . . . . . . . 393 SER H . 51947 1 225 . 1 . 1 30 30 SER HA H 1 4.363 0.006 . . . . . . . 393 SER HA . 51947 1 226 . 1 . 1 30 30 SER HB3 H 1 3.761 0.008 . . . . . . . 393 SER HB3 . 51947 1 227 . 1 . 1 30 30 SER C C 13 171.183 0.000 . . . . . . . 393 SER C . 51947 1 228 . 1 . 1 30 30 SER CA C 13 55.303 0.119 . . . . . . . 393 SER CA . 51947 1 229 . 1 . 1 30 30 SER CB C 13 60.772 0.071 . . . . . . . 393 SER CB . 51947 1 230 . 1 . 1 30 30 SER N N 15 116.740 0.054 . . . . . . . 393 SER N . 51947 1 231 . 1 . 1 31 31 GLU H H 1 8.197 0.003 . . . . . . . 394 GLU H . 51947 1 232 . 1 . 1 31 31 GLU CA C 13 51.418 0.032 . . . . . . . 394 GLU CA . 51947 1 233 . 1 . 1 31 31 GLU CB C 13 26.834 0.000 . . . . . . . 394 GLU CB . 51947 1 234 . 1 . 1 31 31 GLU N N 15 123.527 0.031 . . . . . . . 394 GLU N . 51947 1 235 . 1 . 1 32 32 PRO HA H 1 4.239 0.002 . . . . . . . 395 PRO HA . 51947 1 236 . 1 . 1 32 32 PRO HB2 H 1 2.075 0.000 . . . . . . . 395 PRO HB2 . 51947 1 237 . 1 . 1 32 32 PRO HB3 H 1 1.640 0.000 . . . . . . . 395 PRO HB3 . 51947 1 238 . 1 . 1 32 32 PRO C C 13 173.579 0.000 . . . . . . . 395 PRO C . 51947 1 239 . 1 . 1 32 32 PRO CA C 13 60.327 0.027 . . . . . . . 395 PRO CA . 51947 1 240 . 1 . 1 32 32 PRO CB C 13 28.893 0.077 . . . . . . . 395 PRO CB . 51947 1 241 . 1 . 1 33 33 PHE H H 1 8.006 0.003 . . . . . . . 396 PHE H . 51947 1 242 . 1 . 1 33 33 PHE HA H 1 4.466 0.012 . . . . . . . 396 PHE HA . 51947 1 243 . 1 . 1 33 33 PHE HB3 H 1 2.958 0.003 . . . . . . . 396 PHE HB3 . 51947 1 244 . 1 . 1 33 33 PHE C C 13 172.550 0.000 . . . . . . . 396 PHE C . 51947 1 245 . 1 . 1 33 33 PHE CA C 13 54.281 0.070 . . . . . . . 396 PHE CA . 51947 1 246 . 1 . 1 33 33 PHE CB C 13 36.145 0.013 . . . . . . . 396 PHE CB . 51947 1 247 . 1 . 1 33 33 PHE N N 15 119.340 0.042 . . . . . . . 396 PHE N . 51947 1 248 . 1 . 1 34 34 LEU H H 1 7.900 0.008 . . . . . . . 397 LEU H . 51947 1 249 . 1 . 1 34 34 LEU HA H 1 4.170 0.000 . . . . . . . 397 LEU HA . 51947 1 250 . 1 . 1 34 34 LEU HB2 H 1 1.399 0.006 . . . . . . . 397 LEU HB2 . 51947 1 251 . 1 . 1 34 34 LEU HB3 H 1 1.192 0.000 . . . . . . . 397 LEU HB3 . 51947 1 252 . 1 . 1 34 34 LEU C C 13 173.915 0.000 . . . . . . . 397 LEU C . 51947 1 253 . 1 . 1 34 34 LEU CA C 13 51.956 0.010 . . . . . . . 397 LEU CA . 51947 1 254 . 1 . 1 34 34 LEU CB C 13 39.272 0.003 . . . . . . . 397 LEU CB . 51947 1 255 . 1 . 1 34 34 LEU N N 15 123.783 0.072 . . . . . . . 397 LEU N . 51947 1 256 . 1 . 1 35 35 THR H H 1 7.739 0.002 . . . . . . . 398 THR H . 51947 1 257 . 1 . 1 35 35 THR HA H 1 4.103 0.001 . . . . . . . 398 THR HA . 51947 1 258 . 1 . 1 35 35 THR HB H 1 4.008 0.009 . . . . . . . 398 THR HB . 51947 1 259 . 1 . 1 35 35 THR HG21 H 1 0.982 0.004 . . . . . . . 398 THR HG2 . 51947 1 260 . 1 . 1 35 35 THR HG22 H 1 0.982 0.004 . . . . . . . 398 THR HG2 . 51947 1 261 . 1 . 1 35 35 THR HG23 H 1 0.982 0.004 . . . . . . . 398 THR HG2 . 51947 1 262 . 1 . 1 35 35 THR C C 13 170.847 0.000 . . . . . . . 398 THR C . 51947 1 263 . 1 . 1 35 35 THR CA C 13 58.690 0.048 . . . . . . . 398 THR CA . 51947 1 264 . 1 . 1 35 35 THR CB C 13 66.812 0.090 . . . . . . . 398 THR CB . 51947 1 265 . 1 . 1 35 35 THR CG2 C 13 18.220 0.000 . . . . . . . 398 THR CG2 . 51947 1 266 . 1 . 1 35 35 THR N N 15 114.046 0.023 . . . . . . . 398 THR N . 51947 1 267 . 1 . 1 36 36 TRP H H 1 7.861 0.005 . . . . . . . 399 TRP H . 51947 1 268 . 1 . 1 36 36 TRP HA H 1 4.652 0.008 . . . . . . . 399 TRP HA . 51947 1 269 . 1 . 1 36 36 TRP HB2 H 1 3.238 0.000 . . . . . . . 399 TRP HB2 . 51947 1 270 . 1 . 1 36 36 TRP HB3 H 1 3.134 0.000 . . . . . . . 399 TRP HB3 . 51947 1 271 . 1 . 1 36 36 TRP HE1 H 1 10.023 0.000 . . . . . . . 399 TRP HE1 . 51947 1 272 . 1 . 1 36 36 TRP C C 13 171.964 0.000 . . . . . . . 399 TRP C . 51947 1 273 . 1 . 1 36 36 TRP CA C 13 53.821 0.034 . . . . . . . 399 TRP CA . 51947 1 274 . 1 . 1 36 36 TRP CB C 13 26.523 0.021 . . . . . . . 399 TRP CB . 51947 1 275 . 1 . 1 36 36 TRP N N 15 122.845 0.046 . . . . . . . 399 TRP N . 51947 1 276 . 1 . 1 36 36 TRP NE1 N 15 129.272 0.000 . . . . . . . 399 TRP NE1 . 51947 1 277 . 1 . 1 37 37 LEU H H 1 7.552 0.002 . . . . . . . 400 LEU H . 51947 1 278 . 1 . 1 37 37 LEU CB C 13 40.509 0.000 . . . . . . . 400 LEU CB . 51947 1 279 . 1 . 1 37 37 LEU N N 15 128.893 0.035 . . . . . . . 400 LEU N . 51947 1 stop_ save_