################################### # 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 51850 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Assigned Chemical shift list for major conformer of MazE9_CTD' _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 '2D 1H-15N HSQC' . . . 51850 1 3 '3D HNCACB' . . . 51850 1 4 '3D CBCA(CO)NH' . . . 51850 1 5 '3D CC(CO)NH-TOCSY' . . . 51850 1 6 '3D HNCO' . . . 51850 1 7 '3D HN(CA)CO' . . . 51850 1 8 '2D 1H-13C HSQC' . . . 51850 1 9 '3D HC(CO)NH' . . . 51850 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 2 $software_2 . . 51850 1 3 $software_3 . . 51850 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 PRO HA H 1 4.337 0.001 . 1 . . . . . 44 PRO HA . 51850 1 2 . 1 . 1 3 3 PRO HB2 H 1 2.119 0.001 . 1 . . . . . 44 PRO HB2 . 51850 1 3 . 1 . 1 3 3 PRO HB3 H 1 2.119 0.001 . 1 . . . . . 44 PRO HB3 . 51850 1 4 . 1 . 1 3 3 PRO HG2 H 1 1.843 0.003 . 2 . . . . . 44 PRO HG2 . 51850 1 5 . 1 . 1 3 3 PRO HG3 H 1 1.762 0.003 . 2 . . . . . 44 PRO HG3 . 51850 1 6 . 1 . 1 3 3 PRO HD2 H 1 3.565 0.000 . 2 . . . . . 44 PRO HD2 . 51850 1 7 . 1 . 1 3 3 PRO HD3 H 1 3.641 0.000 . 2 . . . . . 44 PRO HD3 . 51850 1 8 . 1 . 1 3 3 PRO C C 13 176.855 0.001 . 1 . . . . . 44 PRO C . 51850 1 9 . 1 . 1 3 3 PRO CA C 13 63.385 0.021 . 1 . . . . . 44 PRO CA . 51850 1 10 . 1 . 1 3 3 PRO CB C 13 31.999 0.053 . 1 . . . . . 44 PRO CB . 51850 1 11 . 1 . 1 3 3 PRO CG C 13 27.215 0.006 . 1 . . . . . 44 PRO CG . 51850 1 12 . 1 . 1 3 3 PRO CD C 13 50.689 0.041 . 1 . . . . . 44 PRO CD . 51850 1 13 . 1 . 1 4 4 THR H H 1 8.077 0.001 . 1 . . . . . 45 THR H . 51850 1 14 . 1 . 1 4 4 THR HA H 1 4.156 0.000 . 1 . . . . . 45 THR HA . 51850 1 15 . 1 . 1 4 4 THR HB H 1 4.057 0.000 . 1 . . . . . 45 THR HB . 51850 1 16 . 1 . 1 4 4 THR HG21 H 1 1.027 0.002 . 1 . . . . . 45 THR HG21 . 51850 1 17 . 1 . 1 4 4 THR HG22 H 1 1.027 0.002 . 1 . . . . . 45 THR HG22 . 51850 1 18 . 1 . 1 4 4 THR HG23 H 1 1.027 0.002 . 1 . . . . . 45 THR HG23 . 51850 1 19 . 1 . 1 4 4 THR C C 13 174.383 0.005 . 1 . . . . . 45 THR C . 51850 1 20 . 1 . 1 4 4 THR CA C 13 61.509 0.015 . 1 . . . . . 45 THR CA . 51850 1 21 . 1 . 1 4 4 THR CB C 13 69.783 0.079 . 1 . . . . . 45 THR CB . 51850 1 22 . 1 . 1 4 4 THR CG2 C 13 21.610 0.010 . 1 . . . . . 45 THR CG2 . 51850 1 23 . 1 . 1 4 4 THR N N 15 114.066 0.007 . 1 . . . . . 45 THR N . 51850 1 24 . 1 . 1 5 5 LEU H H 1 8.103 0.001 . 1 . . . . . 46 LEU H . 51850 1 25 . 1 . 1 5 5 LEU HA H 1 4.179 0.001 . 1 . . . . . 46 LEU HA . 51850 1 26 . 1 . 1 5 5 LEU HB2 H 1 1.476 0.000 . 2 . . . . . 46 LEU HB2 . 51850 1 27 . 1 . 1 5 5 LEU HB3 H 1 1.421 0.000 . 2 . . . . . 46 LEU HB3 . 51850 1 28 . 1 . 1 5 5 LEU HG H 1 1.442 0.003 . 1 . . . . . 46 LEU HG . 51850 1 29 . 1 . 1 5 5 LEU HD11 H 1 0.682 0.000 . 2 . . . . . 46 LEU HD11 . 51850 1 30 . 1 . 1 5 5 LEU HD12 H 1 0.682 0.000 . 2 . . . . . 46 LEU HD12 . 51850 1 31 . 1 . 1 5 5 LEU HD13 H 1 0.682 0.000 . 2 . . . . . 46 LEU HD13 . 51850 1 32 . 1 . 1 5 5 LEU HD21 H 1 0.736 0.000 . 2 . . . . . 46 LEU HD21 . 51850 1 33 . 1 . 1 5 5 LEU HD22 H 1 0.736 0.000 . 2 . . . . . 46 LEU HD22 . 51850 1 34 . 1 . 1 5 5 LEU HD23 H 1 0.736 0.000 . 2 . . . . . 46 LEU HD23 . 51850 1 35 . 1 . 1 5 5 LEU C C 13 177.265 0.001 . 1 . . . . . 46 LEU C . 51850 1 36 . 1 . 1 5 5 LEU CA C 13 55.254 0.015 . 1 . . . . . 46 LEU CA . 51850 1 37 . 1 . 1 5 5 LEU CB C 13 42.134 0.016 . 1 . . . . . 46 LEU CB . 51850 1 38 . 1 . 1 5 5 LEU CG C 13 26.911 0.091 . 1 . . . . . 46 LEU CG . 51850 1 39 . 1 . 1 5 5 LEU CD1 C 13 23.317 0.034 . 2 . . . . . 46 LEU CD1 . 51850 1 40 . 1 . 1 5 5 LEU CD2 C 13 24.751 0.030 . 2 . . . . . 46 LEU CD2 . 51850 1 41 . 1 . 1 5 5 LEU N N 15 124.084 0.011 . 1 . . . . . 46 LEU N . 51850 1 42 . 1 . 1 6 6 GLU H H 1 8.215 0.001 . 1 . . . . . 47 GLU H . 51850 1 43 . 1 . 1 6 6 GLU HA H 1 4.044 0.000 . 1 . . . . . 47 GLU HA . 51850 1 44 . 1 . 1 6 6 GLU HB2 H 1 2.083 0.005 . 2 . . . . . 47 GLU HB2 . 51850 1 45 . 1 . 1 6 6 GLU HB3 H 1 1.734 0.004 . 2 . . . . . 47 GLU HB3 . 51850 1 46 . 1 . 1 6 6 GLU HG2 H 1 2.085 0.003 . 1 . . . . . 47 GLU HG2 . 51850 1 47 . 1 . 1 6 6 GLU HG3 H 1 2.085 0.003 . 1 . . . . . 47 GLU HG3 . 51850 1 48 . 1 . 1 6 6 GLU C C 13 176.319 0.069 . 1 . . . . . 47 GLU C . 51850 1 49 . 1 . 1 6 6 GLU CA C 13 56.765 0.025 . 1 . . . . . 47 GLU CA . 51850 1 50 . 1 . 1 6 6 GLU CB C 13 30.069 0.030 . 1 . . . . . 47 GLU CB . 51850 1 51 . 1 . 1 6 6 GLU CG C 13 36.249 0.007 . 1 . . . . . 47 GLU CG . 51850 1 52 . 1 . 1 6 6 GLU N N 15 120.870 0.017 . 1 . . . . . 47 GLU N . 51850 1 53 . 1 . 1 7 7 ASP H H 1 8.028 0.001 . 1 . . . . . 48 ASP H . 51850 1 54 . 1 . 1 7 7 ASP HA H 1 4.344 0.000 . 1 . . . . . 48 ASP HA . 51850 1 55 . 1 . 1 7 7 ASP HB2 H 1 2.435 0.000 . 1 . . . . . 48 ASP HB2 . 51850 1 56 . 1 . 1 7 7 ASP HB3 H 1 2.435 0.000 . 1 . . . . . 48 ASP HB3 . 51850 1 57 . 1 . 1 7 7 ASP C C 13 175.925 0.001 . 1 . . . . . 48 ASP C . 51850 1 58 . 1 . 1 7 7 ASP CA C 13 54.561 0.000 . 1 . . . . . 48 ASP CA . 51850 1 59 . 1 . 1 7 7 ASP CB C 13 41.084 0.000 . 1 . . . . . 48 ASP CB . 51850 1 60 . 1 . 1 7 7 ASP N N 15 120.584 0.042 . 1 . . . . . 48 ASP N . 51850 1 61 . 1 . 1 8 8 ASP H H 1 8.040 0.001 . 1 . . . . . 49 ASP H . 51850 1 62 . 1 . 1 8 8 ASP HA H 1 4.347 0.000 . 1 . . . . . 49 ASP HA . 51850 1 63 . 1 . 1 8 8 ASP HB2 H 1 2.406 0.000 . 1 . . . . . 49 ASP HB2 . 51850 1 64 . 1 . 1 8 8 ASP HB3 H 1 2.406 0.000 . 1 . . . . . 49 ASP HB3 . 51850 1 65 . 1 . 1 8 8 ASP C C 13 176.487 0.036 . 1 . . . . . 49 ASP C . 51850 1 66 . 1 . 1 8 8 ASP CA C 13 54.478 0.002 . 1 . . . . . 49 ASP CA . 51850 1 67 . 1 . 1 8 8 ASP CB C 13 40.869 0.004 . 1 . . . . . 49 ASP CB . 51850 1 68 . 1 . 1 8 8 ASP N N 15 120.363 0.016 . 1 . . . . . 49 ASP N . 51850 1 69 . 1 . 1 9 9 TYR H H 1 7.923 0.001 . 1 . . . . . 50 TYR H . 51850 1 70 . 1 . 1 9 9 TYR HA H 1 4.268 0.002 . 1 . . . . . 50 TYR HA . 51850 1 71 . 1 . 1 9 9 TYR HB2 H 1 2.810 0.001 . 2 . . . . . 50 TYR HB2 . 51850 1 72 . 1 . 1 9 9 TYR HB3 H 1 2.921 0.001 . 2 . . . . . 50 TYR HB3 . 51850 1 73 . 1 . 1 9 9 TYR C C 13 176.102 0.016 . 1 . . . . . 50 TYR C . 51850 1 74 . 1 . 1 9 9 TYR CA C 13 58.374 0.016 . 1 . . . . . 50 TYR CA . 51850 1 75 . 1 . 1 9 9 TYR CB C 13 38.071 0.015 . 1 . . . . . 50 TYR CB . 51850 1 76 . 1 . 1 9 9 TYR N N 15 120.373 0.024 . 1 . . . . . 50 TYR N . 51850 1 77 . 1 . 1 10 10 ALA H H 1 7.880 0.001 . 1 . . . . . 51 ALA H . 51850 1 78 . 1 . 1 10 10 ALA HA H 1 4.003 0.001 . 1 . . . . . 51 ALA HA . 51850 1 79 . 1 . 1 10 10 ALA HB1 H 1 1.180 0.000 . 1 . . . . . 51 ALA HB1 . 51850 1 80 . 1 . 1 10 10 ALA HB2 H 1 1.180 0.000 . 1 . . . . . 51 ALA HB2 . 51850 1 81 . 1 . 1 10 10 ALA HB3 H 1 1.180 0.000 . 1 . . . . . 51 ALA HB3 . 51850 1 82 . 1 . 1 10 10 ALA C C 13 177.642 0.006 . 1 . . . . . 51 ALA C . 51850 1 83 . 1 . 1 10 10 ALA CA C 13 53.150 0.004 . 1 . . . . . 51 ALA CA . 51850 1 84 . 1 . 1 10 10 ALA CB C 13 18.814 0.030 . 1 . . . . . 51 ALA CB . 51850 1 85 . 1 . 1 10 10 ALA N N 15 123.652 0.015 . 1 . . . . . 51 ALA N . 51850 1 86 . 1 . 1 11 11 ASN H H 1 7.909 0.001 . 1 . . . . . 52 ASN H . 51850 1 87 . 1 . 1 11 11 ASN HA H 1 4.442 0.000 . 1 . . . . . 52 ASN HA . 51850 1 88 . 1 . 1 11 11 ASN HB2 H 1 2.474 0.000 . 2 . . . . . 52 ASN HB2 . 51850 1 89 . 1 . 1 11 11 ASN HB3 H 1 2.519 0.000 . 2 . . . . . 52 ASN HB3 . 51850 1 90 . 1 . 1 11 11 ASN HD21 H 1 7.477 0.002 . 1 . . . . . 52 ASN HD21 . 51850 1 91 . 1 . 1 11 11 ASN HD22 H 1 6.723 0.002 . 1 . . . . . 52 ASN HD22 . 51850 1 92 . 1 . 1 11 11 ASN C C 13 175.135 0.013 . 1 . . . . . 52 ASN C . 51850 1 93 . 1 . 1 11 11 ASN CA C 13 53.179 0.077 . 1 . . . . . 52 ASN CA . 51850 1 94 . 1 . 1 11 11 ASN CB C 13 38.714 0.029 . 1 . . . . . 52 ASN CB . 51850 1 95 . 1 . 1 11 11 ASN CG C 13 176.851 0.001 . 1 . . . . . 52 ASN CG . 51850 1 96 . 1 . 1 11 11 ASN N N 15 116.319 0.021 . 1 . . . . . 52 ASN N . 51850 1 97 . 1 . 1 11 11 ASN ND2 N 15 112.679 0.064 . 1 . . . . . 52 ASN ND2 . 51850 1 98 . 1 . 1 12 12 ALA H H 1 7.852 0.002 . 1 . . . . . 53 ALA H . 51850 1 99 . 1 . 1 12 12 ALA HA H 1 4.057 0.000 . 1 . . . . . 53 ALA HA . 51850 1 100 . 1 . 1 12 12 ALA HB1 H 1 1.121 0.005 . 1 . . . . . 53 ALA HB1 . 51850 1 101 . 1 . 1 12 12 ALA HB2 H 1 1.121 0.005 . 1 . . . . . 53 ALA HB2 . 51850 1 102 . 1 . 1 12 12 ALA HB3 H 1 1.121 0.005 . 1 . . . . . 53 ALA HB3 . 51850 1 103 . 1 . 1 12 12 ALA C C 13 177.438 0.005 . 1 . . . . . 53 ALA C . 51850 1 104 . 1 . 1 12 12 ALA CA C 13 52.929 0.025 . 1 . . . . . 53 ALA CA . 51850 1 105 . 1 . 1 12 12 ALA CB C 13 18.786 0.049 . 1 . . . . . 53 ALA CB . 51850 1 106 . 1 . 1 12 12 ALA N N 15 123.672 0.020 . 1 . . . . . 53 ALA N . 51850 1 107 . 1 . 1 13 13 TRP H H 1 7.809 0.001 . 1 . . . . . 54 TRP H . 51850 1 108 . 1 . 1 13 13 TRP HA H 1 4.300 0.004 . 1 . . . . . 54 TRP HA . 51850 1 109 . 1 . 1 13 13 TRP HB2 H 1 3.049 0.000 . 1 . . . . . 54 TRP HB2 . 51850 1 110 . 1 . 1 13 13 TRP HB3 H 1 3.049 0.000 . 1 . . . . . 54 TRP HB3 . 51850 1 111 . 1 . 1 13 13 TRP C C 13 176.166 0.003 . 1 . . . . . 54 TRP C . 51850 1 112 . 1 . 1 13 13 TRP CA C 13 57.444 0.020 . 1 . . . . . 54 TRP CA . 51850 1 113 . 1 . 1 13 13 TRP CB C 13 28.988 0.032 . 1 . . . . . 54 TRP CB . 51850 1 114 . 1 . 1 13 13 TRP N N 15 119.337 0.015 . 1 . . . . . 54 TRP N . 51850 1 115 . 1 . 1 14 14 GLN H H 1 7.613 0.001 . 1 . . . . . 55 GLN H . 51850 1 116 . 1 . 1 14 14 GLN HA H 1 3.874 0.001 . 1 . . . . . 55 GLN HA . 51850 1 117 . 1 . 1 14 14 GLN HB2 H 1 1.494 0.000 . 2 . . . . . 55 GLN HB2 . 51850 1 118 . 1 . 1 14 14 GLN HB3 H 1 1.578 0.000 . 2 . . . . . 55 GLN HB3 . 51850 1 119 . 1 . 1 14 14 GLN HG2 H 1 1.768 0.000 . 2 . . . . . 55 GLN HG2 . 51850 1 120 . 1 . 1 14 14 GLN HG3 H 1 1.840 0.000 . 2 . . . . . 55 GLN HG3 . 51850 1 121 . 1 . 1 14 14 GLN HE21 H 1 7.128 0.001 . 1 . . . . . 55 GLN HE21 . 51850 1 122 . 1 . 1 14 14 GLN HE22 H 1 6.588 0.002 . 1 . . . . . 55 GLN HE22 . 51850 1 123 . 1 . 1 14 14 GLN C C 13 175.446 0.038 . 1 . . . . . 55 GLN C . 51850 1 124 . 1 . 1 14 14 GLN CA C 13 55.740 0.017 . 1 . . . . . 55 GLN CA . 51850 1 125 . 1 . 1 14 14 GLN CB C 13 29.296 0.065 . 1 . . . . . 55 GLN CB . 51850 1 126 . 1 . 1 14 14 GLN CG C 13 33.256 0.033 . 1 . . . . . 55 GLN CG . 51850 1 127 . 1 . 1 14 14 GLN CD C 13 180.209 0.006 . 1 . . . . . 55 GLN CD . 51850 1 128 . 1 . 1 14 14 GLN N N 15 121.598 0.015 . 1 . . . . . 55 GLN N . 51850 1 129 . 1 . 1 14 14 GLN NE2 N 15 111.318 0.062 . 1 . . . . . 55 GLN NE2 . 51850 1 130 . 1 . 1 15 15 GLU H H 1 7.928 0.002 . 1 . . . . . 56 GLU H . 51850 1 131 . 1 . 1 15 15 GLU HA H 1 3.889 0.005 . 1 . . . . . 56 GLU HA . 51850 1 132 . 1 . 1 15 15 GLU HB2 H 1 1.693 0.019 . 2 . . . . . 56 GLU HB2 . 51850 1 133 . 1 . 1 15 15 GLU HB3 H 1 2.004 0.000 . 2 . . . . . 56 GLU HB3 . 51850 1 134 . 1 . 1 15 15 GLU HG2 H 1 2.011 0.000 . 2 . . . . . 56 GLU HG2 . 51850 1 135 . 1 . 1 15 15 GLU HG3 H 1 1.950 0.000 . 2 . . . . . 56 GLU HG3 . 51850 1 136 . 1 . 1 15 15 GLU C C 13 176.182 0.008 . 1 . . . . . 56 GLU C . 51850 1 137 . 1 . 1 15 15 GLU CA C 13 56.619 0.054 . 1 . . . . . 56 GLU CA . 51850 1 138 . 1 . 1 15 15 GLU CB C 13 29.957 0.112 . 1 . . . . . 56 GLU CB . 51850 1 139 . 1 . 1 15 15 GLU CG C 13 36.017 0.002 . 1 . . . . . 56 GLU CG . 51850 1 140 . 1 . 1 15 15 GLU N N 15 121.152 0.016 . 1 . . . . . 56 GLU N . 51850 1 141 . 1 . 1 16 16 TRP H H 1 7.865 0.001 . 1 . . . . . 57 TRP H . 51850 1 142 . 1 . 1 16 16 TRP HA H 1 4.431 0.003 . 1 . . . . . 57 TRP HA . 51850 1 143 . 1 . 1 16 16 TRP HB2 H 1 3.080 0.002 . 1 . . . . . 57 TRP HB2 . 51850 1 144 . 1 . 1 16 16 TRP HB3 H 1 3.080 0.002 . 1 . . . . . 57 TRP HB3 . 51850 1 145 . 1 . 1 16 16 TRP HE1 H 1 9.895 0.000 . 1 . . . . . 57 TRP HE1 . 51850 1 146 . 1 . 1 16 16 TRP C C 13 176.152 0.017 . 1 . . . . . 57 TRP C . 51850 1 147 . 1 . 1 16 16 TRP CA C 13 57.332 0.062 . 1 . . . . . 57 TRP CA . 51850 1 148 . 1 . 1 16 16 TRP CB C 13 29.451 0.058 . 1 . . . . . 57 TRP CB . 51850 1 149 . 1 . 1 16 16 TRP N N 15 121.539 0.031 . 1 . . . . . 57 TRP N . 51850 1 150 . 1 . 1 16 16 TRP NE1 N 15 129.033 0.125 . 1 . . . . . 57 TRP NE1 . 51850 1 151 . 1 . 1 17 17 SER H H 1 7.720 0.001 . 1 . . . . . 58 SER H . 51850 1 152 . 1 . 1 17 17 SER HA H 1 4.071 0.003 . 1 . . . . . 58 SER HA . 51850 1 153 . 1 . 1 17 17 SER HB2 H 1 3.514 0.000 . 2 . . . . . 58 SER HB2 . 51850 1 154 . 1 . 1 17 17 SER HB3 H 1 3.453 0.000 . 2 . . . . . 58 SER HB3 . 51850 1 155 . 1 . 1 17 17 SER C C 13 173.696 0.018 . 1 . . . . . 58 SER C . 51850 1 156 . 1 . 1 17 17 SER CA C 13 57.914 0.042 . 1 . . . . . 58 SER CA . 51850 1 157 . 1 . 1 17 17 SER CB C 13 63.831 0.045 . 1 . . . . . 58 SER CB . 51850 1 158 . 1 . 1 17 17 SER N N 15 117.407 0.063 . 1 . . . . . 58 SER N . 51850 1 159 . 1 . 1 18 18 ALA H H 1 7.922 0.001 . 1 . . . . . 59 ALA H . 51850 1 160 . 1 . 1 18 18 ALA HA H 1 4.007 0.000 . 1 . . . . . 59 ALA HA . 51850 1 161 . 1 . 1 18 18 ALA HB1 H 1 1.185 0.001 . 1 . . . . . 59 ALA HB1 . 51850 1 162 . 1 . 1 18 18 ALA HB2 H 1 1.185 0.001 . 1 . . . . . 59 ALA HB2 . 51850 1 163 . 1 . 1 18 18 ALA HB3 H 1 1.185 0.001 . 1 . . . . . 59 ALA HB3 . 51850 1 164 . 1 . 1 18 18 ALA C C 13 177.392 0.015 . 1 . . . . . 59 ALA C . 51850 1 165 . 1 . 1 18 18 ALA CA C 13 52.389 0.024 . 1 . . . . . 59 ALA CA . 51850 1 166 . 1 . 1 18 18 ALA CB C 13 18.988 0.047 . 1 . . . . . 59 ALA CB . 51850 1 167 . 1 . 1 18 18 ALA N N 15 125.858 0.014 . 1 . . . . . 59 ALA N . 51850 1 168 . 1 . 1 19 19 ALA H H 1 7.961 0.002 . 1 . . . . . 60 ALA H . 51850 1 169 . 1 . 1 19 19 ALA HA H 1 4.078 0.002 . 1 . . . . . 60 ALA HA . 51850 1 170 . 1 . 1 19 19 ALA HB1 H 1 1.194 0.000 . 1 . . . . . 60 ALA HB1 . 51850 1 171 . 1 . 1 19 19 ALA HB2 H 1 1.194 0.000 . 1 . . . . . 60 ALA HB2 . 51850 1 172 . 1 . 1 19 19 ALA HB3 H 1 1.194 0.000 . 1 . . . . . 60 ALA HB3 . 51850 1 173 . 1 . 1 19 19 ALA C C 13 178.090 0.006 . 1 . . . . . 60 ALA C . 51850 1 174 . 1 . 1 19 19 ALA CA C 13 52.576 0.055 . 1 . . . . . 60 ALA CA . 51850 1 175 . 1 . 1 19 19 ALA CB C 13 19.093 0.033 . 1 . . . . . 60 ALA CB . 51850 1 176 . 1 . 1 19 19 ALA N N 15 122.724 0.019 . 1 . . . . . 60 ALA N . 51850 1 177 . 1 . 1 20 20 GLY H H 1 8.020 0.001 . 1 . . . . . 61 GLY H . 51850 1 178 . 1 . 1 20 20 GLY HA2 H 1 3.694 0.000 . 2 . . . . . 61 GLY HA2 . 51850 1 179 . 1 . 1 20 20 GLY HA3 H 1 3.724 0.001 . 2 . . . . . 61 GLY HA3 . 51850 1 180 . 1 . 1 20 20 GLY C C 13 173.810 0.000 . 1 . . . . . 61 GLY C . 51850 1 181 . 1 . 1 20 20 GLY CA C 13 45.080 0.018 . 1 . . . . . 61 GLY CA . 51850 1 182 . 1 . 1 20 20 GLY N N 15 107.583 0.015 . 1 . . . . . 61 GLY N . 51850 1 183 . 1 . 1 21 21 ASP H H 1 8.049 0.001 . 1 . . . . . 62 ASP H . 51850 1 184 . 1 . 1 21 21 ASP HA H 1 4.498 0.000 . 1 . . . . . 62 ASP HA . 51850 1 185 . 1 . 1 21 21 ASP HB2 H 1 2.556 0.000 . 2 . . . . . 62 ASP HB2 . 51850 1 186 . 1 . 1 21 21 ASP HB3 H 1 2.463 0.000 . 2 . . . . . 62 ASP HB3 . 51850 1 187 . 1 . 1 21 21 ASP C C 13 176.558 0.006 . 1 . . . . . 62 ASP C . 51850 1 188 . 1 . 1 21 21 ASP CA C 13 54.222 0.011 . 1 . . . . . 62 ASP CA . 51850 1 189 . 1 . 1 21 21 ASP CB C 13 41.073 0.020 . 1 . . . . . 62 ASP CB . 51850 1 190 . 1 . 1 21 21 ASP N N 15 120.312 0.014 . 1 . . . . . 62 ASP N . 51850 1 191 . 1 . 1 22 22 THR H H 1 7.950 0.001 . 1 . . . . . 63 THR H . 51850 1 192 . 1 . 1 22 22 THR HA H 1 4.089 0.000 . 1 . . . . . 63 THR HA . 51850 1 193 . 1 . 1 22 22 THR HB H 1 4.054 0.000 . 1 . . . . . 63 THR HB . 51850 1 194 . 1 . 1 22 22 THR HG21 H 1 0.987 0.000 . 1 . . . . . 63 THR HG21 . 51850 1 195 . 1 . 1 22 22 THR HG22 H 1 0.987 0.000 . 1 . . . . . 63 THR HG22 . 51850 1 196 . 1 . 1 22 22 THR HG23 H 1 0.987 0.000 . 1 . . . . . 63 THR HG23 . 51850 1 197 . 1 . 1 22 22 THR C C 13 174.394 0.010 . 1 . . . . . 63 THR C . 51850 1 198 . 1 . 1 22 22 THR CA C 13 61.901 0.024 . 1 . . . . . 63 THR CA . 51850 1 199 . 1 . 1 22 22 THR CB C 13 69.689 0.070 . 1 . . . . . 63 THR CB . 51850 1 200 . 1 . 1 22 22 THR CG2 C 13 21.278 0.003 . 1 . . . . . 63 THR CG2 . 51850 1 201 . 1 . 1 22 22 THR N N 15 113.689 0.008 . 1 . . . . . 63 THR N . 51850 1 202 . 1 . 1 23 23 ASP H H 1 8.166 0.002 . 1 . . . . . 64 ASP H . 51850 1 203 . 1 . 1 23 23 ASP HA H 1 4.374 0.000 . 1 . . . . . 64 ASP HA . 51850 1 204 . 1 . 1 23 23 ASP HB2 H 1 2.408 0.000 . 1 . . . . . 64 ASP HB2 . 51850 1 205 . 1 . 1 23 23 ASP HB3 H 1 2.408 0.000 . 1 . . . . . 64 ASP HB3 . 51850 1 206 . 1 . 1 23 23 ASP C C 13 176.043 0.003 . 1 . . . . . 64 ASP C . 51850 1 207 . 1 . 1 23 23 ASP CA C 13 54.522 0.025 . 1 . . . . . 64 ASP CA . 51850 1 208 . 1 . 1 23 23 ASP CB C 13 40.941 0.035 . 1 . . . . . 64 ASP CB . 51850 1 209 . 1 . 1 23 23 ASP N N 15 122.470 0.013 . 1 . . . . . 64 ASP N . 51850 1 210 . 1 . 1 24 24 ALA H H 1 7.913 0.002 . 1 . . . . . 65 ALA H . 51850 1 211 . 1 . 1 24 24 ALA HA H 1 4.078 0.001 . 1 . . . . . 65 ALA HA . 51850 1 212 . 1 . 1 24 24 ALA HB1 H 1 1.117 0.001 . 1 . . . . . 65 ALA HB1 . 51850 1 213 . 1 . 1 24 24 ALA HB2 H 1 1.117 0.001 . 1 . . . . . 65 ALA HB2 . 51850 1 214 . 1 . 1 24 24 ALA HB3 H 1 1.117 0.001 . 1 . . . . . 65 ALA HB3 . 51850 1 215 . 1 . 1 24 24 ALA C C 13 177.471 0.002 . 1 . . . . . 65 ALA C . 51850 1 216 . 1 . 1 24 24 ALA CA C 13 52.631 0.023 . 1 . . . . . 65 ALA CA . 51850 1 217 . 1 . 1 24 24 ALA CB C 13 18.858 0.053 . 1 . . . . . 65 ALA CB . 51850 1 218 . 1 . 1 24 24 ALA N N 15 123.670 0.022 . 1 . . . . . 65 ALA N . 51850 1 219 . 1 . 1 25 25 TRP H H 1 7.843 0.002 . 1 . . . . . 66 TRP H . 51850 1 220 . 1 . 1 25 25 TRP HA H 1 4.428 0.001 . 1 . . . . . 66 TRP HA . 51850 1 221 . 1 . 1 25 25 TRP HB2 H 1 3.097 0.000 . 1 . . . . . 66 TRP HB2 . 51850 1 222 . 1 . 1 25 25 TRP HB3 H 1 3.097 0.000 . 1 . . . . . 66 TRP HB3 . 51850 1 223 . 1 . 1 25 25 TRP HE1 H 1 9.925 0.000 . 1 . . . . . 66 TRP HE1 . 51850 1 224 . 1 . 1 25 25 TRP C C 13 176.222 0.001 . 1 . . . . . 66 TRP C . 51850 1 225 . 1 . 1 25 25 TRP CA C 13 57.378 0.019 . 1 . . . . . 66 TRP CA . 51850 1 226 . 1 . 1 25 25 TRP CB C 13 29.280 0.039 . 1 . . . . . 66 TRP CB . 51850 1 227 . 1 . 1 25 25 TRP N N 15 120.004 0.012 . 1 . . . . . 66 TRP N . 51850 1 228 . 1 . 1 25 25 TRP NE1 N 15 129.222 0.009 . 1 . . . . . 66 TRP NE1 . 51850 1 229 . 1 . 1 26 26 GLU H H 1 7.938 0.002 . 1 . . . . . 67 GLU H . 51850 1 230 . 1 . 1 26 26 GLU HA H 1 3.935 0.003 . 1 . . . . . 67 GLU HA . 51850 1 231 . 1 . 1 26 26 GLU HB2 H 1 1.881 0.000 . 2 . . . . . 67 GLU HB2 . 51850 1 232 . 1 . 1 26 26 GLU HB3 H 1 1.618 0.000 . 2 . . . . . 67 GLU HB3 . 51850 1 233 . 1 . 1 26 26 GLU HG2 H 1 1.888 0.000 . 2 . . . . . 67 GLU HG2 . 51850 1 234 . 1 . 1 26 26 GLU HG3 H 1 1.893 0.005 . 2 . . . . . 67 GLU HG3 . 51850 1 235 . 1 . 1 26 26 GLU C C 13 175.975 0.032 . 1 . . . . . 67 GLU C . 51850 1 236 . 1 . 1 26 26 GLU CA C 13 56.554 0.032 . 1 . . . . . 67 GLU CA . 51850 1 237 . 1 . 1 26 26 GLU CB C 13 30.159 0.040 . 1 . . . . . 67 GLU CB . 51850 1 238 . 1 . 1 26 26 GLU CG C 13 35.984 0.006 . 1 . . . . . 67 GLU CG . 51850 1 239 . 1 . 1 26 26 GLU N N 15 122.138 0.017 . 1 . . . . . 67 GLU N . 51850 1 240 . 1 . 1 27 27 GLN H H 1 7.999 0.001 . 1 . . . . . 68 GLN H . 51850 1 241 . 1 . 1 27 27 GLN HA H 1 4.087 0.001 . 1 . . . . . 68 GLN HA . 51850 1 242 . 1 . 1 27 27 GLN HB2 H 1 1.770 0.001 . 2 . . . . . 68 GLN HB2 . 51850 1 243 . 1 . 1 27 27 GLN HB3 H 1 1.906 0.008 . 2 . . . . . 68 GLN HB3 . 51850 1 244 . 1 . 1 27 27 GLN HG2 H 1 2.141 0.005 . 1 . . . . . 68 GLN HG2 . 51850 1 245 . 1 . 1 27 27 GLN HG3 H 1 2.141 0.005 . 1 . . . . . 68 GLN HG3 . 51850 1 246 . 1 . 1 27 27 GLN HE21 H 1 6.659 0.002 . 1 . . . . . 68 GLN HE21 . 51850 1 247 . 1 . 1 27 27 GLN HE22 H 1 7.349 0.002 . 1 . . . . . 68 GLN HE22 . 51850 1 248 . 1 . 1 27 27 GLN C C 13 175.978 0.014 . 1 . . . . . 68 GLN C . 51850 1 249 . 1 . 1 27 27 GLN CA C 13 55.728 0.007 . 1 . . . . . 68 GLN CA . 51850 1 250 . 1 . 1 27 27 GLN CB C 13 29.315 0.094 . 1 . . . . . 68 GLN CB . 51850 1 251 . 1 . 1 27 27 GLN CG C 13 33.620 0.026 . 1 . . . . . 68 GLN CG . 51850 1 252 . 1 . 1 27 27 GLN CD C 13 180.255 0.006 . 1 . . . . . 68 GLN CD . 51850 1 253 . 1 . 1 27 27 GLN N N 15 120.816 0.019 . 1 . . . . . 68 GLN N . 51850 1 254 . 1 . 1 27 27 GLN NE2 N 15 111.900 0.057 . 1 . . . . . 68 GLN NE2 . 51850 1 255 . 1 . 1 28 28 THR H H 1 8.047 0.001 . 1 . . . . . 69 THR H . 51850 1 256 . 1 . 1 28 28 THR HA H 1 4.167 0.000 . 1 . . . . . 69 THR HA . 51850 1 257 . 1 . 1 28 28 THR HB H 1 4.009 0.003 . 1 . . . . . 69 THR HB . 51850 1 258 . 1 . 1 28 28 THR HG21 H 1 1.009 0.005 . 1 . . . . . 69 THR HG21 . 51850 1 259 . 1 . 1 28 28 THR HG22 H 1 1.009 0.005 . 1 . . . . . 69 THR HG22 . 51850 1 260 . 1 . 1 28 28 THR HG23 H 1 1.009 0.005 . 1 . . . . . 69 THR HG23 . 51850 1 261 . 1 . 1 28 28 THR C C 13 174.446 0.021 . 1 . . . . . 69 THR C . 51850 1 262 . 1 . 1 28 28 THR CA C 13 61.831 0.039 . 1 . . . . . 69 THR CA . 51850 1 263 . 1 . 1 28 28 THR CB C 13 69.731 0.075 . 1 . . . . . 69 THR CB . 51850 1 264 . 1 . 1 28 28 THR CG2 C 13 21.432 0.020 . 1 . . . . . 69 THR CG2 . 51850 1 265 . 1 . 1 28 28 THR N N 15 116.069 0.010 . 1 . . . . . 69 THR N . 51850 1 266 . 1 . 1 29 29 VAL H H 1 8.029 0.002 . 1 . . . . . 70 VAL H . 51850 1 267 . 1 . 1 29 29 VAL HA H 1 3.961 0.000 . 1 . . . . . 70 VAL HA . 51850 1 268 . 1 . 1 29 29 VAL HB H 1 1.882 0.002 . 1 . . . . . 70 VAL HB . 51850 1 269 . 1 . 1 29 29 VAL HG11 H 1 0.737 0.000 . 2 . . . . . 70 VAL HG11 . 51850 1 270 . 1 . 1 29 29 VAL HG12 H 1 0.737 0.000 . 2 . . . . . 70 VAL HG12 . 51850 1 271 . 1 . 1 29 29 VAL HG13 H 1 0.737 0.000 . 2 . . . . . 70 VAL HG13 . 51850 1 272 . 1 . 1 29 29 VAL HG21 H 1 0.751 0.002 . 2 . . . . . 70 VAL HG21 . 51850 1 273 . 1 . 1 29 29 VAL HG22 H 1 0.751 0.002 . 2 . . . . . 70 VAL HG22 . 51850 1 274 . 1 . 1 29 29 VAL HG23 H 1 0.751 0.002 . 2 . . . . . 70 VAL HG23 . 51850 1 275 . 1 . 1 29 29 VAL C C 13 176.419 0.000 . 1 . . . . . 70 VAL C . 51850 1 276 . 1 . 1 29 29 VAL CA C 13 62.277 0.047 . 1 . . . . . 70 VAL CA . 51850 1 277 . 1 . 1 29 29 VAL CB C 13 32.698 0.018 . 1 . . . . . 70 VAL CB . 51850 1 278 . 1 . 1 29 29 VAL CG1 C 13 20.314 0.015 . 2 . . . . . 70 VAL CG1 . 51850 1 279 . 1 . 1 29 29 VAL CG2 C 13 20.911 0.046 . 2 . . . . . 70 VAL CG2 . 51850 1 280 . 1 . 1 29 29 VAL N N 15 122.401 0.016 . 1 . . . . . 70 VAL N . 51850 1 281 . 1 . 1 30 30 GLY H H 1 8.241 0.001 . 1 . . . . . 71 GLY H . 51850 1 282 . 1 . 1 30 30 GLY HA2 H 1 3.800 0.000 . 1 . . . . . 71 GLY HA2 . 51850 1 283 . 1 . 1 30 30 GLY HA3 H 1 3.800 0.000 . 1 . . . . . 71 GLY HA3 . 51850 1 284 . 1 . 1 30 30 GLY C C 13 173.741 0.014 . 1 . . . . . 71 GLY C . 51850 1 285 . 1 . 1 30 30 GLY CA C 13 45.067 0.004 . 1 . . . . . 71 GLY CA . 51850 1 286 . 1 . 1 30 30 GLY N N 15 112.314 0.015 . 1 . . . . . 71 GLY N . 51850 1 287 . 1 . 1 31 31 ASP H H 1 8.133 0.001 . 1 . . . . . 72 ASP H . 51850 1 288 . 1 . 1 31 31 ASP HA H 1 4.431 0.000 . 1 . . . . . 72 ASP HA . 51850 1 289 . 1 . 1 31 31 ASP HB2 H 1 2.516 0.000 . 1 . . . . . 72 ASP HB2 . 51850 1 290 . 1 . 1 31 31 ASP HB3 H 1 2.516 0.000 . 1 . . . . . 72 ASP HB3 . 51850 1 291 . 1 . 1 31 31 ASP C C 13 176.880 0.007 . 1 . . . . . 72 ASP C . 51850 1 292 . 1 . 1 31 31 ASP CA C 13 54.280 0.007 . 1 . . . . . 72 ASP CA . 51850 1 293 . 1 . 1 31 31 ASP CB C 13 41.138 0.018 . 1 . . . . . 72 ASP CB . 51850 1 294 . 1 . 1 31 31 ASP N N 15 120.339 0.014 . 1 . . . . . 72 ASP N . 51850 1 295 . 1 . 1 32 32 GLY H H 1 8.308 0.001 . 1 . . . . . 73 GLY H . 51850 1 296 . 1 . 1 32 32 GLY HA2 H 1 3.789 0.000 . 1 . . . . . 73 GLY HA2 . 51850 1 297 . 1 . 1 32 32 GLY HA3 H 1 3.789 0.000 . 1 . . . . . 73 GLY HA3 . 51850 1 298 . 1 . 1 32 32 GLY C C 13 174.320 0.005 . 1 . . . . . 73 GLY C . 51850 1 299 . 1 . 1 32 32 GLY CA C 13 45.372 0.012 . 1 . . . . . 73 GLY CA . 51850 1 300 . 1 . 1 32 32 GLY N N 15 109.283 0.007 . 1 . . . . . 73 GLY N . 51850 1 301 . 1 . 1 33 33 VAL H H 1 7.857 0.001 . 1 . . . . . 74 VAL H . 51850 1 302 . 1 . 1 33 33 VAL HA H 1 3.943 0.000 . 1 . . . . . 74 VAL HA . 51850 1 303 . 1 . 1 33 33 VAL HB H 1 1.949 0.001 . 1 . . . . . 74 VAL HB . 51850 1 304 . 1 . 1 33 33 VAL HG11 H 1 0.742 0.005 . 2 . . . . . 74 VAL HG11 . 51850 1 305 . 1 . 1 33 33 VAL HG12 H 1 0.742 0.005 . 2 . . . . . 74 VAL HG12 . 51850 1 306 . 1 . 1 33 33 VAL HG13 H 1 0.742 0.005 . 2 . . . . . 74 VAL HG13 . 51850 1 307 . 1 . 1 33 33 VAL HG21 H 1 0.750 0.002 . 2 . . . . . 74 VAL HG21 . 51850 1 308 . 1 . 1 33 33 VAL HG22 H 1 0.750 0.002 . 2 . . . . . 74 VAL HG22 . 51850 1 309 . 1 . 1 33 33 VAL HG23 H 1 0.750 0.002 . 2 . . . . . 74 VAL HG23 . 51850 1 310 . 1 . 1 33 33 VAL C C 13 176.770 0.008 . 1 . . . . . 74 VAL C . 51850 1 311 . 1 . 1 33 33 VAL CA C 13 62.559 0.011 . 1 . . . . . 74 VAL CA . 51850 1 312 . 1 . 1 33 33 VAL CB C 13 32.410 0.029 . 1 . . . . . 74 VAL CB . 51850 1 313 . 1 . 1 33 33 VAL CG1 C 13 20.298 0.002 . 2 . . . . . 74 VAL CG1 . 51850 1 314 . 1 . 1 33 33 VAL CG2 C 13 20.940 0.017 . 2 . . . . . 74 VAL CG2 . 51850 1 315 . 1 . 1 33 33 VAL N N 15 119.106 0.015 . 1 . . . . . 74 VAL N . 51850 1 316 . 1 . 1 34 34 GLY H H 1 8.349 0.001 . 1 . . . . . 75 GLY H . 51850 1 317 . 1 . 1 34 34 GLY HA2 H 1 3.790 0.000 . 1 . . . . . 75 GLY HA2 . 51850 1 318 . 1 . 1 34 34 GLY HA3 H 1 3.790 0.000 . 1 . . . . . 75 GLY HA3 . 51850 1 319 . 1 . 1 34 34 GLY C C 13 173.686 0.000 . 1 . . . . . 75 GLY C . 51850 1 320 . 1 . 1 34 34 GLY CA C 13 45.094 0.010 . 1 . . . . . 75 GLY CA . 51850 1 321 . 1 . 1 34 34 GLY N N 15 112.059 0.011 . 1 . . . . . 75 GLY N . 51850 1 322 . 1 . 1 35 35 ASP H H 1 8.019 0.000 . 1 . . . . . 76 ASP H . 51850 1 323 . 1 . 1 35 35 ASP HA H 1 4.437 0.000 . 1 . . . . . 76 ASP HA . 51850 1 324 . 1 . 1 35 35 ASP HB2 H 1 2.458 0.000 . 2 . . . . . 76 ASP HB2 . 51850 1 325 . 1 . 1 35 35 ASP HB3 H 1 2.424 0.000 . 2 . . . . . 76 ASP HB3 . 51850 1 326 . 1 . 1 35 35 ASP C C 13 175.556 0.019 . 1 . . . . . 76 ASP C . 51850 1 327 . 1 . 1 35 35 ASP CA C 13 53.914 0.016 . 1 . . . . . 76 ASP CA . 51850 1 328 . 1 . 1 35 35 ASP CB C 13 41.162 0.015 . 1 . . . . . 76 ASP CB . 51850 1 329 . 1 . 1 35 35 ASP N N 15 120.373 0.013 . 1 . . . . . 76 ASP N . 51850 1 330 . 1 . 1 36 36 ALA H H 1 7.979 0.001 . 1 . . . . . 77 ALA H . 51850 1 331 . 1 . 1 36 36 ALA HA H 1 4.395 0.000 . 1 . . . . . 77 ALA HA . 51850 1 332 . 1 . 1 36 36 ALA HB1 H 1 1.177 0.000 . 1 . . . . . 77 ALA HB1 . 51850 1 333 . 1 . 1 36 36 ALA HB2 H 1 1.177 0.000 . 1 . . . . . 77 ALA HB2 . 51850 1 334 . 1 . 1 36 36 ALA HB3 H 1 1.177 0.000 . 1 . . . . . 77 ALA HB3 . 51850 1 335 . 1 . 1 36 36 ALA C C 13 175.311 0.000 . 1 . . . . . 77 ALA C . 51850 1 336 . 1 . 1 36 36 ALA CA C 13 50.461 0.005 . 1 . . . . . 77 ALA CA . 51850 1 337 . 1 . 1 36 36 ALA CB C 13 18.110 0.040 . 1 . . . . . 77 ALA CB . 51850 1 338 . 1 . 1 36 36 ALA N N 15 125.125 0.053 . 1 . . . . . 77 ALA N . 51850 1 339 . 1 . 1 37 37 PRO HA H 1 4.228 0.001 . 1 . . . . . 78 PRO HA . 51850 1 340 . 1 . 1 37 37 PRO HB2 H 1 2.112 0.000 . 1 . . . . . 78 PRO HB2 . 51850 1 341 . 1 . 1 37 37 PRO HB3 H 1 2.112 0.000 . 1 . . . . . 78 PRO HB3 . 51850 1 342 . 1 . 1 37 37 PRO HG2 H 1 1.792 0.000 . 2 . . . . . 78 PRO HG2 . 51850 1 343 . 1 . 1 37 37 PRO HG3 H 1 1.847 0.000 . 2 . . . . . 78 PRO HG3 . 51850 1 344 . 1 . 1 37 37 PRO HD2 H 1 3.611 0.003 . 2 . . . . . 78 PRO HD2 . 51850 1 345 . 1 . 1 37 37 PRO HD3 H 1 3.449 0.001 . 2 . . . . . 78 PRO HD3 . 51850 1 346 . 1 . 1 37 37 PRO C C 13 176.035 0.014 . 1 . . . . . 78 PRO C . 51850 1 347 . 1 . 1 37 37 PRO CA C 13 63.160 0.014 . 1 . . . . . 78 PRO CA . 51850 1 348 . 1 . 1 37 37 PRO CB C 13 31.854 0.006 . 1 . . . . . 78 PRO CB . 51850 1 349 . 1 . 1 37 37 PRO CG C 13 27.279 0.000 . 1 . . . . . 78 PRO CG . 51850 1 350 . 1 . 1 37 37 PRO CD C 13 50.368 0.056 . 1 . . . . . 78 PRO CD . 51850 1 351 . 1 . 1 38 38 ARG H H 1 7.859 0.001 . 1 . . . . . 79 ARG H . 51850 1 352 . 1 . 1 38 38 ARG HA H 1 4.000 0.000 . 1 . . . . . 79 ARG HA . 51850 1 353 . 1 . 1 38 38 ARG C C 13 180.997 0.000 . 1 . . . . . 79 ARG C . 51850 1 354 . 1 . 1 38 38 ARG CA C 13 57.155 0.019 . 1 . . . . . 79 ARG CA . 51850 1 355 . 1 . 1 38 38 ARG CB C 13 32.032 0.000 . 1 . . . . . 79 ARG CB . 51850 1 356 . 1 . 1 38 38 ARG N N 15 126.563 0.022 . 1 . . . . . 79 ARG N . 51850 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51850 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Assigned Chemical shift list for minor conformer of MazE9_CTD' _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 '2D 1H-15N HSQC' . . . 51850 2 3 '3D HNCACB' . . . 51850 2 4 '3D CBCA(CO)NH' . . . 51850 2 5 '3D CC(CO)NH-TOCSY' . . . 51850 2 6 '3D HNCO' . . . 51850 2 7 '3D HN(CA)CO' . . . 51850 2 8 '2D 1H-13C HSQC' . . . 51850 2 9 '3D HC(CO)NH' . . . 51850 2 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 2 $software_2 . . 51850 2 3 $software_3 . . 51850 2 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 . 2 . 1 3 3 PRO HA H 1 4.662 0.000 . 1 . . . . . 44 PRO HA . 51850 2 2 . 2 . 1 3 3 PRO HB2 H 1 2.172 0.001 . 2 . . . . . 44 PRO HB2 . 51850 2 3 . 2 . 1 3 3 PRO HB3 H 1 1.980 0.003 . 2 . . . . . 44 PRO HB3 . 51850 2 4 . 2 . 1 3 3 PRO HG2 H 1 1.793 0.000 . 2 . . . . . 44 PRO HG2 . 51850 2 5 . 2 . 1 3 3 PRO HG3 H 1 1.644 0.001 . 2 . . . . . 44 PRO HG3 . 51850 2 6 . 2 . 1 3 3 PRO HD2 H 1 3.450 0.000 . 2 . . . . . 44 PRO HD2 . 51850 2 7 . 2 . 1 3 3 PRO HD3 H 1 3.326 0.002 . 2 . . . . . 44 PRO HD3 . 51850 2 8 . 2 . 1 3 3 PRO C C 13 176.255 0.002 . 1 . . . . . 44 PRO C . 51850 2 9 . 2 . 1 3 3 PRO CA C 13 62.842 0.021 . 1 . . . . . 44 PRO CA . 51850 2 10 . 2 . 1 3 3 PRO CB C 13 34.394 0.033 . 1 . . . . . 44 PRO CB . 51850 2 11 . 2 . 1 3 3 PRO CG C 13 24.469 0.021 . 1 . . . . . 44 PRO CG . 51850 2 12 . 2 . 1 3 3 PRO CD C 13 50.097 0.015 . 1 . . . . . 44 PRO CD . 51850 2 13 . 2 . 1 4 4 THR H H 1 8.393 0.001 . 1 . . . . . 45 THR H . 51850 2 14 . 2 . 1 4 4 THR HA H 1 4.176 0.000 . 1 . . . . . 45 THR HA . 51850 2 15 . 2 . 1 4 4 THR HB H 1 4.044 0.000 . 1 . . . . . 45 THR HB . 51850 2 16 . 2 . 1 4 4 THR HG21 H 1 1.068 0.003 . 1 . . . . . 45 THR HG21 . 51850 2 17 . 2 . 1 4 4 THR HG22 H 1 1.068 0.003 . 1 . . . . . 45 THR HG22 . 51850 2 18 . 2 . 1 4 4 THR HG23 H 1 1.068 0.003 . 1 . . . . . 45 THR HG23 . 51850 2 19 . 2 . 1 4 4 THR C C 13 174.318 0.013 . 1 . . . . . 45 THR C . 51850 2 20 . 2 . 1 4 4 THR CA C 13 62.259 0.053 . 1 . . . . . 45 THR CA . 51850 2 21 . 2 . 1 4 4 THR CB C 13 69.632 0.090 . 1 . . . . . 45 THR CB . 51850 2 22 . 2 . 1 4 4 THR CG2 C 13 21.730 0.017 . 1 . . . . . 45 THR CG2 . 51850 2 23 . 2 . 1 4 4 THR N N 15 116.724 0.023 . 1 . . . . . 45 THR N . 51850 2 24 . 2 . 1 5 5 LEU H H 1 8.295 0.001 . 1 . . . . . 46 LEU H . 51850 2 25 . 2 . 1 5 5 LEU HA H 1 4.194 0.000 . 1 . . . . . 46 LEU HA . 51850 2 26 . 2 . 1 5 5 LEU HB2 H 1 1.441 0.000 . 1 . . . . . 46 LEU HB2 . 51850 2 27 . 2 . 1 5 5 LEU HB3 H 1 1.441 0.000 . 1 . . . . . 46 LEU HB3 . 51850 2 28 . 2 . 1 5 5 LEU HG H 1 1.517 0.000 . 1 . . . . . 46 LEU HG . 51850 2 29 . 2 . 1 5 5 LEU HD11 H 1 0.710 0.003 . 2 . . . . . 46 LEU HD11 . 51850 2 30 . 2 . 1 5 5 LEU HD12 H 1 0.710 0.003 . 2 . . . . . 46 LEU HD12 . 51850 2 31 . 2 . 1 5 5 LEU HD13 H 1 0.710 0.003 . 2 . . . . . 46 LEU HD13 . 51850 2 32 . 2 . 1 5 5 LEU HD21 H 1 0.713 0.000 . 2 . . . . . 46 LEU HD21 . 51850 2 33 . 2 . 1 5 5 LEU HD22 H 1 0.713 0.000 . 2 . . . . . 46 LEU HD22 . 51850 2 34 . 2 . 1 5 5 LEU HD23 H 1 0.713 0.000 . 2 . . . . . 46 LEU HD23 . 51850 2 35 . 2 . 1 5 5 LEU C C 13 177.230 0.009 . 1 . . . . . 46 LEU C . 51850 2 36 . 2 . 1 5 5 LEU CA C 13 55.134 0.055 . 1 . . . . . 46 LEU CA . 51850 2 37 . 2 . 1 5 5 LEU CB C 13 42.155 0.040 . 1 . . . . . 46 LEU CB . 51850 2 38 . 2 . 1 5 5 LEU CG C 13 26.961 0.087 . 1 . . . . . 46 LEU CG . 51850 2 39 . 2 . 1 5 5 LEU CD1 C 13 23.232 0.006 . 2 . . . . . 46 LEU CD1 . 51850 2 40 . 2 . 1 5 5 LEU CD2 C 13 24.695 0.000 . 2 . . . . . 46 LEU CD2 . 51850 2 41 . 2 . 1 5 5 LEU N N 15 125.402 0.019 . 1 . . . . . 46 LEU N . 51850 2 42 . 2 . 1 6 6 GLU H H 1 8.297 0.002 . 1 . . . . . 47 GLU H . 51850 2 43 . 2 . 1 6 6 GLU C C 13 176.328 0.000 . 1 . . . . . 47 GLU C . 51850 2 44 . 2 . 1 6 6 GLU CA C 13 56.847 0.000 . 1 . . . . . 47 GLU CA . 51850 2 45 . 2 . 1 6 6 GLU CB C 13 30.013 0.000 . 1 . . . . . 47 GLU CB . 51850 2 46 . 2 . 1 6 6 GLU N N 15 120.964 0.016 . 1 . . . . . 47 GLU N . 51850 2 47 . 2 . 1 29 29 VAL HA H 1 4.000 0.000 . 1 . . . . . 70 VAL HA . 51850 2 48 . 2 . 1 29 29 VAL HB H 1 1.960 0.000 . 1 . . . . . 70 VAL HB . 51850 2 49 . 2 . 1 29 29 VAL HG11 H 1 0.743 0.001 . 2 . . . . . 70 VAL HG11 . 51850 2 50 . 2 . 1 29 29 VAL HG12 H 1 0.743 0.001 . 2 . . . . . 70 VAL HG12 . 51850 2 51 . 2 . 1 29 29 VAL HG13 H 1 0.743 0.001 . 2 . . . . . 70 VAL HG13 . 51850 2 52 . 2 . 1 29 29 VAL HG21 H 1 0.743 0.000 . 2 . . . . . 70 VAL HG21 . 51850 2 53 . 2 . 1 29 29 VAL HG22 H 1 0.743 0.000 . 2 . . . . . 70 VAL HG22 . 51850 2 54 . 2 . 1 29 29 VAL HG23 H 1 0.743 0.000 . 2 . . . . . 70 VAL HG23 . 51850 2 55 . 2 . 1 29 29 VAL C C 13 175.743 0.026 . 1 . . . . . 70 VAL C . 51850 2 56 . 2 . 1 29 29 VAL CA C 13 62.192 0.014 . 1 . . . . . 70 VAL CA . 51850 2 57 . 2 . 1 29 29 VAL CB C 13 32.655 0.027 . 1 . . . . . 70 VAL CB . 51850 2 58 . 2 . 1 29 29 VAL CG1 C 13 19.908 0.002 . 2 . . . . . 70 VAL CG1 . 51850 2 59 . 2 . 1 29 29 VAL CG2 C 13 20.976 0.000 . 2 . . . . . 70 VAL CG2 . 51850 2 60 . 2 . 1 30 30 GLY H H 1 7.954 0.001 . 1 . . . . . 71 GLY H . 51850 2 61 . 2 . 1 30 30 GLY C C 13 178.855 0.000 . 1 . . . . . 71 GLY C . 51850 2 62 . 2 . 1 30 30 GLY CA C 13 45.952 0.000 . 1 . . . . . 71 GLY CA . 51850 2 63 . 2 . 1 30 30 GLY N N 15 118.465 0.017 . 1 . . . . . 71 GLY N . 51850 2 64 . 2 . 1 31 31 ASP HA H 1 4.433 0.000 . 1 . . . . . 72 ASP HA . 51850 2 65 . 2 . 1 31 31 ASP HB2 H 1 2.514 0.000 . 1 . . . . . 72 ASP HB2 . 51850 2 66 . 2 . 1 31 31 ASP HB3 H 1 2.514 0.000 . 1 . . . . . 72 ASP HB3 . 51850 2 67 . 2 . 1 31 31 ASP C C 13 176.833 0.019 . 1 . . . . . 72 ASP C . 51850 2 68 . 2 . 1 31 31 ASP CA C 13 54.282 0.005 . 1 . . . . . 72 ASP CA . 51850 2 69 . 2 . 1 31 31 ASP CB C 13 41.132 0.018 . 1 . . . . . 72 ASP CB . 51850 2 70 . 2 . 1 32 32 GLY H H 1 8.269 0.002 . 1 . . . . . 73 GLY H . 51850 2 71 . 2 . 1 32 32 GLY HA2 H 1 3.790 0.000 . 1 . . . . . 73 GLY HA2 . 51850 2 72 . 2 . 1 32 32 GLY HA3 H 1 3.790 0.000 . 1 . . . . . 73 GLY HA3 . 51850 2 73 . 2 . 1 32 32 GLY C C 13 174.077 0.023 . 1 . . . . . 73 GLY C . 51850 2 74 . 2 . 1 32 32 GLY CA C 13 45.390 0.012 . 1 . . . . . 73 GLY CA . 51850 2 75 . 2 . 1 32 32 GLY N N 15 109.186 0.013 . 1 . . . . . 73 GLY N . 51850 2 76 . 2 . 1 33 33 VAL H H 1 7.808 0.003 . 1 . . . . . 74 VAL H . 51850 2 77 . 2 . 1 33 33 VAL C C 13 175.764 0.000 . 1 . . . . . 74 VAL C . 51850 2 78 . 2 . 1 33 33 VAL CA C 13 62.177 0.000 . 1 . . . . . 74 VAL CA . 51850 2 79 . 2 . 1 33 33 VAL CB C 13 32.691 0.000 . 1 . . . . . 74 VAL CB . 51850 2 80 . 2 . 1 33 33 VAL N N 15 118.991 0.017 . 1 . . . . . 74 VAL N . 51850 2 81 . 2 . 1 35 35 ASP HA H 1 4.417 0.000 . 1 . . . . . 76 ASP HA . 51850 2 82 . 2 . 1 35 35 ASP HB2 H 1 2.429 0.000 . 2 . . . . . 76 ASP HB2 . 51850 2 83 . 2 . 1 35 35 ASP HB3 H 1 2.469 0.000 . 2 . . . . . 76 ASP HB3 . 51850 2 84 . 2 . 1 35 35 ASP C C 13 174.761 0.000 . 1 . . . . . 76 ASP C . 51850 2 85 . 2 . 1 35 35 ASP CA C 13 53.979 0.035 . 1 . . . . . 76 ASP CA . 51850 2 86 . 2 . 1 35 35 ASP CB C 13 41.138 0.021 . 1 . . . . . 76 ASP CB . 51850 2 87 . 2 . 1 36 36 ALA H H 1 7.804 0.001 . 1 . . . . . 77 ALA H . 51850 2 88 . 2 . 1 36 36 ALA C C 13 175.363 0.000 . 1 . . . . . 77 ALA C . 51850 2 89 . 2 . 1 36 36 ALA CA C 13 50.415 0.000 . 1 . . . . . 77 ALA CA . 51850 2 90 . 2 . 1 36 36 ALA CB C 13 19.146 0.000 . 1 . . . . . 77 ALA CB . 51850 2 91 . 2 . 1 36 36 ALA N N 15 122.519 0.014 . 1 . . . . . 77 ALA N . 51850 2 92 . 2 . 1 37 37 PRO HA H 1 4.419 0.000 . 1 . . . . . 78 PRO HA . 51850 2 93 . 2 . 1 37 37 PRO HB2 H 1 2.158 0.000 . 2 . . . . . 78 PRO HB2 . 51850 2 94 . 2 . 1 37 37 PRO HB3 H 1 2.003 0.000 . 2 . . . . . 78 PRO HB3 . 51850 2 95 . 2 . 1 37 37 PRO HG2 H 1 1.756 0.000 . 1 . . . . . 78 PRO HG2 . 51850 2 96 . 2 . 1 37 37 PRO HG3 H 1 1.756 0.000 . 1 . . . . . 78 PRO HG3 . 51850 2 97 . 2 . 1 37 37 PRO HD2 H 1 3.337 0.000 . 1 . . . . . 78 PRO HD2 . 51850 2 98 . 2 . 1 37 37 PRO HD3 H 1 3.337 0.000 . 1 . . . . . 78 PRO HD3 . 51850 2 99 . 2 . 1 37 37 PRO C C 13 175.408 0.013 . 1 . . . . . 78 PRO C . 51850 2 100 . 2 . 1 37 37 PRO CA C 13 62.613 0.032 . 1 . . . . . 78 PRO CA . 51850 2 101 . 2 . 1 37 37 PRO CB C 13 34.122 0.024 . 1 . . . . . 78 PRO CB . 51850 2 102 . 2 . 1 37 37 PRO CG C 13 24.492 0.002 . 1 . . . . . 78 PRO CG . 51850 2 103 . 2 . 1 37 37 PRO CD C 13 50.151 0.039 . 1 . . . . . 78 PRO CD . 51850 2 104 . 2 . 1 38 38 ARG H H 1 8.095 0.001 . 1 . . . . . 79 ARG H . 51850 2 105 . 2 . 1 38 38 ARG C C 13 180.820 0.000 . 1 . . . . . 79 ARG C . 51850 2 106 . 2 . 1 38 38 ARG CA C 13 57.452 0.000 . 1 . . . . . 79 ARG CA . 51850 2 107 . 2 . 1 38 38 ARG CB C 13 31.320 0.000 . 1 . . . . . 79 ARG CB . 51850 2 108 . 2 . 1 38 38 ARG N N 15 127.145 0.018 . 1 . . . . . 79 ARG N . 51850 2 stop_ save_