################################### # 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_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 11387 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 '3D 13C-separated NOESY' 1 $sample_1 isotropic 11387 1 2 '3D 15N-separated NOESY' 1 $sample_1 isotropic 11387 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 $XWINNMR . . 11387 1 2 $NMRPipe . . 11387 1 3 $NMRView . . 11387 1 4 $Kujira . . 11387 1 5 $CYANA . . 11387 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.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 THR HA H 1 4.378 0.030 . 1 . . . . 8 THR HA . 11387 1 2 . 1 1 8 8 THR HB H 1 4.293 0.030 . 1 . . . . 8 THR HB . 11387 1 3 . 1 1 8 8 THR HG21 H 1 1.190 0.030 . 1 . . . . 8 THR HG2 . 11387 1 4 . 1 1 8 8 THR HG22 H 1 1.190 0.030 . 1 . . . . 8 THR HG2 . 11387 1 5 . 1 1 8 8 THR HG23 H 1 1.190 0.030 . 1 . . . . 8 THR HG2 . 11387 1 6 . 1 1 8 8 THR CA C 13 61.886 0.300 . 1 . . . . 8 THR CA . 11387 1 7 . 1 1 8 8 THR CB C 13 69.824 0.300 . 1 . . . . 8 THR CB . 11387 1 8 . 1 1 8 8 THR CG2 C 13 21.520 0.300 . 1 . . . . 8 THR CG2 . 11387 1 9 . 1 1 11 11 LYS HA H 1 4.475 0.030 . 1 . . . . 11 LYS HA . 11387 1 10 . 1 1 11 11 LYS HB2 H 1 1.547 0.030 . 2 . . . . 11 LYS HB2 . 11387 1 11 . 1 1 11 11 LYS HB3 H 1 1.401 0.030 . 2 . . . . 11 LYS HB3 . 11387 1 12 . 1 1 11 11 LYS HD2 H 1 1.524 0.030 . 2 . . . . 11 LYS HD2 . 11387 1 13 . 1 1 11 11 LYS HD3 H 1 1.449 0.030 . 2 . . . . 11 LYS HD3 . 11387 1 14 . 1 1 11 11 LYS HE2 H 1 2.945 0.030 . 1 . . . . 11 LYS HE2 . 11387 1 15 . 1 1 11 11 LYS HE3 H 1 2.945 0.030 . 1 . . . . 11 LYS HE3 . 11387 1 16 . 1 1 11 11 LYS HG2 H 1 1.167 0.030 . 2 . . . . 11 LYS HG2 . 11387 1 17 . 1 1 11 11 LYS HG3 H 1 1.321 0.030 . 2 . . . . 11 LYS HG3 . 11387 1 18 . 1 1 11 11 LYS CA C 13 53.839 0.300 . 1 . . . . 11 LYS CA . 11387 1 19 . 1 1 11 11 LYS CB C 13 33.228 0.300 . 1 . . . . 11 LYS CB . 11387 1 20 . 1 1 11 11 LYS CD C 13 29.427 0.300 . 1 . . . . 11 LYS CD . 11387 1 21 . 1 1 11 11 LYS CE C 13 42.303 0.300 . 1 . . . . 11 LYS CE . 11387 1 22 . 1 1 11 11 LYS CG C 13 24.900 0.300 . 1 . . . . 11 LYS CG . 11387 1 23 . 1 1 12 12 PRO HA H 1 4.243 0.030 . 1 . . . . 12 PRO HA . 11387 1 24 . 1 1 12 12 PRO HB2 H 1 1.982 0.030 . 2 . . . . 12 PRO HB2 . 11387 1 25 . 1 1 12 12 PRO HB3 H 1 1.164 0.030 . 2 . . . . 12 PRO HB3 . 11387 1 26 . 1 1 12 12 PRO HD2 H 1 3.583 0.030 . 2 . . . . 12 PRO HD2 . 11387 1 27 . 1 1 12 12 PRO HD3 H 1 3.501 0.030 . 2 . . . . 12 PRO HD3 . 11387 1 28 . 1 1 12 12 PRO HG2 H 1 1.737 0.030 . 2 . . . . 12 PRO HG2 . 11387 1 29 . 1 1 12 12 PRO HG3 H 1 1.356 0.030 . 2 . . . . 12 PRO HG3 . 11387 1 30 . 1 1 12 12 PRO C C 13 176.366 0.300 . 1 . . . . 12 PRO C . 11387 1 31 . 1 1 12 12 PRO CA C 13 63.598 0.300 . 1 . . . . 12 PRO CA . 11387 1 32 . 1 1 12 12 PRO CB C 13 32.252 0.300 . 1 . . . . 12 PRO CB . 11387 1 33 . 1 1 12 12 PRO CD C 13 50.339 0.300 . 1 . . . . 12 PRO CD . 11387 1 34 . 1 1 12 12 PRO CG C 13 26.462 0.300 . 1 . . . . 12 PRO CG . 11387 1 35 . 1 1 13 13 TYR H H 1 7.786 0.030 . 1 . . . . 13 TYR H . 11387 1 36 . 1 1 13 13 TYR HA H 1 4.785 0.030 . 1 . . . . 13 TYR HA . 11387 1 37 . 1 1 13 13 TYR HB2 H 1 2.785 0.030 . 2 . . . . 13 TYR HB2 . 11387 1 38 . 1 1 13 13 TYR HB3 H 1 3.028 0.030 . 2 . . . . 13 TYR HB3 . 11387 1 39 . 1 1 13 13 TYR HD1 H 1 6.962 0.030 . 1 . . . . 13 TYR HD1 . 11387 1 40 . 1 1 13 13 TYR HD2 H 1 6.962 0.030 . 1 . . . . 13 TYR HD2 . 11387 1 41 . 1 1 13 13 TYR HE1 H 1 6.844 0.030 . 1 . . . . 13 TYR HE1 . 11387 1 42 . 1 1 13 13 TYR HE2 H 1 6.844 0.030 . 1 . . . . 13 TYR HE2 . 11387 1 43 . 1 1 13 13 TYR CA C 13 56.662 0.300 . 1 . . . . 13 TYR CA . 11387 1 44 . 1 1 13 13 TYR CB C 13 38.255 0.300 . 1 . . . . 13 TYR CB . 11387 1 45 . 1 1 13 13 TYR CD1 C 13 132.930 0.300 . 1 . . . . 13 TYR CD1 . 11387 1 46 . 1 1 13 13 TYR CD2 C 13 132.930 0.300 . 1 . . . . 13 TYR CD2 . 11387 1 47 . 1 1 13 13 TYR CE1 C 13 118.512 0.300 . 1 . . . . 13 TYR CE1 . 11387 1 48 . 1 1 13 13 TYR CE2 C 13 118.512 0.300 . 1 . . . . 13 TYR CE2 . 11387 1 49 . 1 1 13 13 TYR N N 15 118.248 0.300 . 1 . . . . 13 TYR N . 11387 1 50 . 1 1 14 14 GLN H H 1 8.663 0.030 . 1 . . . . 14 GLN H . 11387 1 51 . 1 1 14 14 GLN HA H 1 5.010 0.030 . 1 . . . . 14 GLN HA . 11387 1 52 . 1 1 14 14 GLN HB2 H 1 1.939 0.030 . 2 . . . . 14 GLN HB2 . 11387 1 53 . 1 1 14 14 GLN HB3 H 1 1.839 0.030 . 2 . . . . 14 GLN HB3 . 11387 1 54 . 1 1 14 14 GLN HE21 H 1 7.541 0.030 . 2 . . . . 14 GLN HE21 . 11387 1 55 . 1 1 14 14 GLN HE22 H 1 6.760 0.030 . 2 . . . . 14 GLN HE22 . 11387 1 56 . 1 1 14 14 GLN HG2 H 1 2.089 0.030 . 1 . . . . 14 GLN HG2 . 11387 1 57 . 1 1 14 14 GLN HG3 H 1 2.089 0.030 . 1 . . . . 14 GLN HG3 . 11387 1 58 . 1 1 14 14 GLN CA C 13 54.580 0.300 . 1 . . . . 14 GLN CA . 11387 1 59 . 1 1 14 14 GLN CB C 13 31.978 0.300 . 1 . . . . 14 GLN CB . 11387 1 60 . 1 1 14 14 GLN CG C 13 34.054 0.300 . 1 . . . . 14 GLN CG . 11387 1 61 . 1 1 14 14 GLN N N 15 123.740 0.300 . 1 . . . . 14 GLN N . 11387 1 62 . 1 1 14 14 GLN NE2 N 15 111.555 0.300 . 1 . . . . 14 GLN NE2 . 11387 1 63 . 1 1 15 15 CYS H H 1 9.246 0.030 . 1 . . . . 15 CYS H . 11387 1 64 . 1 1 15 15 CYS HA H 1 4.524 0.030 . 1 . . . . 15 CYS HA . 11387 1 65 . 1 1 15 15 CYS HB2 H 1 3.439 0.030 . 2 . . . . 15 CYS HB2 . 11387 1 66 . 1 1 15 15 CYS HB3 H 1 2.901 0.030 . 2 . . . . 15 CYS HB3 . 11387 1 67 . 1 1 15 15 CYS CA C 13 59.631 0.300 . 1 . . . . 15 CYS CA . 11387 1 68 . 1 1 15 15 CYS CB C 13 29.708 0.300 . 1 . . . . 15 CYS CB . 11387 1 69 . 1 1 15 15 CYS N N 15 126.562 0.300 . 1 . . . . 15 CYS N . 11387 1 70 . 1 1 16 16 ASN H H 1 9.411 0.030 . 1 . . . . 16 ASN H . 11387 1 71 . 1 1 16 16 ASN HA H 1 4.574 0.030 . 1 . . . . 16 ASN HA . 11387 1 72 . 1 1 16 16 ASN HB2 H 1 2.907 0.030 . 1 . . . . 16 ASN HB2 . 11387 1 73 . 1 1 16 16 ASN HB3 H 1 2.907 0.030 . 1 . . . . 16 ASN HB3 . 11387 1 74 . 1 1 16 16 ASN HD21 H 1 7.679 0.030 . 2 . . . . 16 ASN HD21 . 11387 1 75 . 1 1 16 16 ASN HD22 H 1 6.982 0.030 . 2 . . . . 16 ASN HD22 . 11387 1 76 . 1 1 16 16 ASN CA C 13 55.603 0.300 . 1 . . . . 16 ASN CA . 11387 1 77 . 1 1 16 16 ASN CB C 13 38.436 0.300 . 1 . . . . 16 ASN CB . 11387 1 78 . 1 1 16 16 ASN N N 15 130.233 0.300 . 1 . . . . 16 ASN N . 11387 1 79 . 1 1 16 16 ASN ND2 N 15 113.035 0.300 . 1 . . . . 16 ASN ND2 . 11387 1 80 . 1 1 17 17 GLU H H 1 8.768 0.030 . 1 . . . . 17 GLU H . 11387 1 81 . 1 1 17 17 GLU HA H 1 4.258 0.030 . 1 . . . . 17 GLU HA . 11387 1 82 . 1 1 17 17 GLU HB2 H 1 1.336 0.030 . 1 . . . . 17 GLU HB2 . 11387 1 83 . 1 1 17 17 GLU HB3 H 1 1.336 0.030 . 1 . . . . 17 GLU HB3 . 11387 1 84 . 1 1 17 17 GLU HG2 H 1 1.905 0.030 . 2 . . . . 17 GLU HG2 . 11387 1 85 . 1 1 17 17 GLU HG3 H 1 1.814 0.030 . 2 . . . . 17 GLU HG3 . 11387 1 86 . 1 1 17 17 GLU CA C 13 58.339 0.300 . 1 . . . . 17 GLU CA . 11387 1 87 . 1 1 17 17 GLU CB C 13 29.592 0.300 . 1 . . . . 17 GLU CB . 11387 1 88 . 1 1 17 17 GLU CG C 13 35.714 0.300 . 1 . . . . 17 GLU CG . 11387 1 89 . 1 1 17 17 GLU N N 15 120.843 0.300 . 1 . . . . 17 GLU N . 11387 1 90 . 1 1 18 18 CYS H H 1 7.905 0.030 . 1 . . . . 18 CYS H . 11387 1 91 . 1 1 18 18 CYS HA H 1 5.176 0.030 . 1 . . . . 18 CYS HA . 11387 1 92 . 1 1 18 18 CYS HB2 H 1 3.454 0.030 . 2 . . . . 18 CYS HB2 . 11387 1 93 . 1 1 18 18 CYS HB3 H 1 2.888 0.030 . 2 . . . . 18 CYS HB3 . 11387 1 94 . 1 1 18 18 CYS CA C 13 58.353 0.300 . 1 . . . . 18 CYS CA . 11387 1 95 . 1 1 18 18 CYS CB C 13 32.558 0.300 . 1 . . . . 18 CYS CB . 11387 1 96 . 1 1 18 18 CYS N N 15 114.656 0.300 . 1 . . . . 18 CYS N . 11387 1 97 . 1 1 19 19 GLY H H 1 8.138 0.030 . 1 . . . . 19 GLY H . 11387 1 98 . 1 1 19 19 GLY HA2 H 1 4.265 0.030 . 2 . . . . 19 GLY HA2 . 11387 1 99 . 1 1 19 19 GLY HA3 H 1 3.856 0.030 . 2 . . . . 19 GLY HA3 . 11387 1 100 . 1 1 19 19 GLY CA C 13 46.195 0.300 . 1 . . . . 19 GLY CA . 11387 1 101 . 1 1 19 19 GLY N N 15 113.029 0.300 . 1 . . . . 19 GLY N . 11387 1 102 . 1 1 20 20 LYS H H 1 8.059 0.030 . 1 . . . . 20 LYS H . 11387 1 103 . 1 1 20 20 LYS HA H 1 3.959 0.030 . 1 . . . . 20 LYS HA . 11387 1 104 . 1 1 20 20 LYS HB2 H 1 1.456 0.030 . 2 . . . . 20 LYS HB2 . 11387 1 105 . 1 1 20 20 LYS HB3 H 1 1.239 0.030 . 2 . . . . 20 LYS HB3 . 11387 1 106 . 1 1 20 20 LYS HD2 H 1 1.513 0.030 . 2 . . . . 20 LYS HD2 . 11387 1 107 . 1 1 20 20 LYS HD3 H 1 1.444 0.030 . 2 . . . . 20 LYS HD3 . 11387 1 108 . 1 1 20 20 LYS HE2 H 1 2.993 0.030 . 2 . . . . 20 LYS HE2 . 11387 1 109 . 1 1 20 20 LYS HE3 H 1 2.934 0.030 . 2 . . . . 20 LYS HE3 . 11387 1 110 . 1 1 20 20 LYS HG2 H 1 1.087 0.030 . 2 . . . . 20 LYS HG2 . 11387 1 111 . 1 1 20 20 LYS HG3 H 1 1.429 0.030 . 2 . . . . 20 LYS HG3 . 11387 1 112 . 1 1 20 20 LYS CA C 13 58.359 0.300 . 1 . . . . 20 LYS CA . 11387 1 113 . 1 1 20 20 LYS CB C 13 33.714 0.300 . 1 . . . . 20 LYS CB . 11387 1 114 . 1 1 20 20 LYS CD C 13 29.367 0.300 . 1 . . . . 20 LYS CD . 11387 1 115 . 1 1 20 20 LYS CE C 13 42.283 0.300 . 1 . . . . 20 LYS CE . 11387 1 116 . 1 1 20 20 LYS CG C 13 26.200 0.300 . 1 . . . . 20 LYS CG . 11387 1 117 . 1 1 20 20 LYS N N 15 123.656 0.300 . 1 . . . . 20 LYS N . 11387 1 118 . 1 1 21 21 ALA H H 1 7.877 0.030 . 1 . . . . 21 ALA H . 11387 1 119 . 1 1 21 21 ALA HA H 1 5.114 0.030 . 1 . . . . 21 ALA HA . 11387 1 120 . 1 1 21 21 ALA HB1 H 1 1.238 0.030 . 1 . . . . 21 ALA HB . 11387 1 121 . 1 1 21 21 ALA HB2 H 1 1.238 0.030 . 1 . . . . 21 ALA HB . 11387 1 122 . 1 1 21 21 ALA HB3 H 1 1.238 0.030 . 1 . . . . 21 ALA HB . 11387 1 123 . 1 1 21 21 ALA CA C 13 50.625 0.300 . 1 . . . . 21 ALA CA . 11387 1 124 . 1 1 21 21 ALA CB C 13 22.201 0.300 . 1 . . . . 21 ALA CB . 11387 1 125 . 1 1 21 21 ALA N N 15 124.438 0.300 . 1 . . . . 21 ALA N . 11387 1 126 . 1 1 22 22 PHE H H 1 8.715 0.030 . 1 . . . . 22 PHE H . 11387 1 127 . 1 1 22 22 PHE HA H 1 4.785 0.030 . 1 . . . . 22 PHE HA . 11387 1 128 . 1 1 22 22 PHE HB2 H 1 2.724 0.030 . 2 . . . . 22 PHE HB2 . 11387 1 129 . 1 1 22 22 PHE HB3 H 1 3.336 0.030 . 2 . . . . 22 PHE HB3 . 11387 1 130 . 1 1 22 22 PHE HD1 H 1 7.262 0.030 . 1 . . . . 22 PHE HD1 . 11387 1 131 . 1 1 22 22 PHE HD2 H 1 7.262 0.030 . 1 . . . . 22 PHE HD2 . 11387 1 132 . 1 1 22 22 PHE HE1 H 1 6.891 0.030 . 1 . . . . 22 PHE HE1 . 11387 1 133 . 1 1 22 22 PHE HE2 H 1 6.891 0.030 . 1 . . . . 22 PHE HE2 . 11387 1 134 . 1 1 22 22 PHE HZ H 1 6.358 0.030 . 1 . . . . 22 PHE HZ . 11387 1 135 . 1 1 22 22 PHE CA C 13 56.943 0.300 . 1 . . . . 22 PHE CA . 11387 1 136 . 1 1 22 22 PHE CB C 13 44.599 0.300 . 1 . . . . 22 PHE CB . 11387 1 137 . 1 1 22 22 PHE CD1 C 13 132.464 0.300 . 1 . . . . 22 PHE CD1 . 11387 1 138 . 1 1 22 22 PHE CD2 C 13 132.464 0.300 . 1 . . . . 22 PHE CD2 . 11387 1 139 . 1 1 22 22 PHE CE1 C 13 130.760 0.300 . 1 . . . . 22 PHE CE1 . 11387 1 140 . 1 1 22 22 PHE CE2 C 13 130.760 0.300 . 1 . . . . 22 PHE CE2 . 11387 1 141 . 1 1 22 22 PHE CZ C 13 129.043 0.300 . 1 . . . . 22 PHE CZ . 11387 1 142 . 1 1 22 22 PHE N N 15 116.276 0.300 . 1 . . . . 22 PHE N . 11387 1 143 . 1 1 24 24 GLN HA H 1 4.380 0.030 . 1 . . . . 24 GLN HA . 11387 1 144 . 1 1 24 24 GLN HB2 H 1 2.126 0.030 . 2 . . . . 24 GLN HB2 . 11387 1 145 . 1 1 24 24 GLN HB3 H 1 1.971 0.030 . 2 . . . . 24 GLN HB3 . 11387 1 146 . 1 1 24 24 GLN HE21 H 1 6.979 0.030 . 2 . . . . 24 GLN HE21 . 11387 1 147 . 1 1 24 24 GLN HE22 H 1 7.578 0.030 . 2 . . . . 24 GLN HE22 . 11387 1 148 . 1 1 24 24 GLN HG2 H 1 2.351 0.030 . 1 . . . . 24 GLN HG2 . 11387 1 149 . 1 1 24 24 GLN HG3 H 1 2.351 0.030 . 1 . . . . 24 GLN HG3 . 11387 1 150 . 1 1 24 24 GLN CA C 13 55.765 0.300 . 1 . . . . 24 GLN CA . 11387 1 151 . 1 1 24 24 GLN CB C 13 29.630 0.300 . 1 . . . . 24 GLN CB . 11387 1 152 . 1 1 24 24 GLN CG C 13 33.779 0.300 . 1 . . . . 24 GLN CG . 11387 1 153 . 1 1 24 24 GLN NE2 N 15 112.092 0.300 . 1 . . . . 24 GLN NE2 . 11387 1 154 . 1 1 25 25 THR H H 1 8.391 0.030 . 1 . . . . 25 THR H . 11387 1 155 . 1 1 25 25 THR HA H 1 3.374 0.030 . 1 . . . . 25 THR HA . 11387 1 156 . 1 1 25 25 THR HB H 1 3.899 0.030 . 1 . . . . 25 THR HB . 11387 1 157 . 1 1 25 25 THR HG21 H 1 0.739 0.030 . 1 . . . . 25 THR HG2 . 11387 1 158 . 1 1 25 25 THR HG22 H 1 0.739 0.030 . 1 . . . . 25 THR HG2 . 11387 1 159 . 1 1 25 25 THR HG23 H 1 0.739 0.030 . 1 . . . . 25 THR HG2 . 11387 1 160 . 1 1 25 25 THR CA C 13 65.515 0.300 . 1 . . . . 25 THR CA . 11387 1 161 . 1 1 25 25 THR CB C 13 67.791 0.300 . 1 . . . . 25 THR CB . 11387 1 162 . 1 1 25 25 THR CG2 C 13 21.533 0.300 . 1 . . . . 25 THR CG2 . 11387 1 163 . 1 1 25 25 THR N N 15 121.299 0.300 . 1 . . . . 25 THR N . 11387 1 164 . 1 1 26 26 SER HA H 1 4.159 0.030 . 1 . . . . 26 SER HA . 11387 1 165 . 1 1 26 26 SER HB2 H 1 3.924 0.030 . 2 . . . . 26 SER HB2 . 11387 1 166 . 1 1 26 26 SER HB3 H 1 3.859 0.030 . 2 . . . . 26 SER HB3 . 11387 1 167 . 1 1 26 26 SER CA C 13 60.823 0.300 . 1 . . . . 26 SER CA . 11387 1 168 . 1 1 26 26 SER CB C 13 61.521 0.300 . 1 . . . . 26 SER CB . 11387 1 169 . 1 1 27 27 LYS H H 1 6.682 0.030 . 1 . . . . 27 LYS H . 11387 1 170 . 1 1 27 27 LYS HA H 1 4.033 0.030 . 1 . . . . 27 LYS HA . 11387 1 171 . 1 1 27 27 LYS HB2 H 1 1.995 0.030 . 1 . . . . 27 LYS HB2 . 11387 1 172 . 1 1 27 27 LYS HB3 H 1 1.995 0.030 . 1 . . . . 27 LYS HB3 . 11387 1 173 . 1 1 27 27 LYS HD2 H 1 1.928 0.030 . 2 . . . . 27 LYS HD2 . 11387 1 174 . 1 1 27 27 LYS HD3 H 1 1.851 0.030 . 2 . . . . 27 LYS HD3 . 11387 1 175 . 1 1 27 27 LYS HE2 H 1 3.087 0.030 . 1 . . . . 27 LYS HE2 . 11387 1 176 . 1 1 27 27 LYS HE3 H 1 3.087 0.030 . 1 . . . . 27 LYS HE3 . 11387 1 177 . 1 1 27 27 LYS HG2 H 1 1.640 0.030 . 2 . . . . 27 LYS HG2 . 11387 1 178 . 1 1 27 27 LYS HG3 H 1 1.516 0.030 . 2 . . . . 27 LYS HG3 . 11387 1 179 . 1 1 27 27 LYS CA C 13 58.488 0.300 . 1 . . . . 27 LYS CA . 11387 1 180 . 1 1 27 27 LYS CB C 13 32.789 0.300 . 1 . . . . 27 LYS CB . 11387 1 181 . 1 1 27 27 LYS CD C 13 29.311 0.300 . 1 . . . . 27 LYS CD . 11387 1 182 . 1 1 27 27 LYS CE C 13 42.367 0.300 . 1 . . . . 27 LYS CE . 11387 1 183 . 1 1 27 27 LYS CG C 13 26.145 0.300 . 1 . . . . 27 LYS CG . 11387 1 184 . 1 1 27 27 LYS N N 15 121.902 0.300 . 1 . . . . 27 LYS N . 11387 1 185 . 1 1 28 28 LEU H H 1 7.035 0.030 . 1 . . . . 28 LEU H . 11387 1 186 . 1 1 28 28 LEU HA H 1 3.167 0.030 . 1 . . . . 28 LEU HA . 11387 1 187 . 1 1 28 28 LEU HB2 H 1 1.197 0.030 . 2 . . . . 28 LEU HB2 . 11387 1 188 . 1 1 28 28 LEU HB3 H 1 1.862 0.030 . 2 . . . . 28 LEU HB3 . 11387 1 189 . 1 1 28 28 LEU HD11 H 1 0.917 0.030 . 1 . . . . 28 LEU HD1 . 11387 1 190 . 1 1 28 28 LEU HD12 H 1 0.917 0.030 . 1 . . . . 28 LEU HD1 . 11387 1 191 . 1 1 28 28 LEU HD13 H 1 0.917 0.030 . 1 . . . . 28 LEU HD1 . 11387 1 192 . 1 1 28 28 LEU HD21 H 1 0.985 0.030 . 1 . . . . 28 LEU HD2 . 11387 1 193 . 1 1 28 28 LEU HD22 H 1 0.985 0.030 . 1 . . . . 28 LEU HD2 . 11387 1 194 . 1 1 28 28 LEU HD23 H 1 0.985 0.030 . 1 . . . . 28 LEU HD2 . 11387 1 195 . 1 1 28 28 LEU HG H 1 1.493 0.030 . 1 . . . . 28 LEU HG . 11387 1 196 . 1 1 28 28 LEU CA C 13 57.797 0.300 . 1 . . . . 28 LEU CA . 11387 1 197 . 1 1 28 28 LEU CB C 13 40.520 0.300 . 1 . . . . 28 LEU CB . 11387 1 198 . 1 1 28 28 LEU CD1 C 13 26.395 0.300 . 2 . . . . 28 LEU CD1 . 11387 1 199 . 1 1 28 28 LEU CD2 C 13 22.839 0.300 . 2 . . . . 28 LEU CD2 . 11387 1 200 . 1 1 28 28 LEU CG C 13 27.351 0.300 . 1 . . . . 28 LEU CG . 11387 1 201 . 1 1 28 28 LEU N N 15 122.062 0.300 . 1 . . . . 28 LEU N . 11387 1 202 . 1 1 29 29 ALA H H 1 8.139 0.030 . 1 . . . . 29 ALA H . 11387 1 203 . 1 1 29 29 ALA HA H 1 4.165 0.030 . 1 . . . . 29 ALA HA . 11387 1 204 . 1 1 29 29 ALA HB1 H 1 1.407 0.030 . 1 . . . . 29 ALA HB . 11387 1 205 . 1 1 29 29 ALA HB2 H 1 1.407 0.030 . 1 . . . . 29 ALA HB . 11387 1 206 . 1 1 29 29 ALA HB3 H 1 1.407 0.030 . 1 . . . . 29 ALA HB . 11387 1 207 . 1 1 29 29 ALA CA C 13 55.067 0.300 . 1 . . . . 29 ALA CA . 11387 1 208 . 1 1 29 29 ALA CB C 13 17.742 0.300 . 1 . . . . 29 ALA CB . 11387 1 209 . 1 1 29 29 ALA N N 15 120.882 0.300 . 1 . . . . 29 ALA N . 11387 1 210 . 1 1 30 30 ARG H H 1 7.439 0.030 . 1 . . . . 30 ARG H . 11387 1 211 . 1 1 30 30 ARG HA H 1 3.981 0.030 . 1 . . . . 30 ARG HA . 11387 1 212 . 1 1 30 30 ARG HB2 H 1 1.850 0.030 . 1 . . . . 30 ARG HB2 . 11387 1 213 . 1 1 30 30 ARG HB3 H 1 1.850 0.030 . 1 . . . . 30 ARG HB3 . 11387 1 214 . 1 1 30 30 ARG HD2 H 1 3.209 0.030 . 1 . . . . 30 ARG HD2 . 11387 1 215 . 1 1 30 30 ARG HD3 H 1 3.209 0.030 . 1 . . . . 30 ARG HD3 . 11387 1 216 . 1 1 30 30 ARG HG2 H 1 1.655 0.030 . 2 . . . . 30 ARG HG2 . 11387 1 217 . 1 1 30 30 ARG HG3 H 1 1.754 0.030 . 2 . . . . 30 ARG HG3 . 11387 1 218 . 1 1 30 30 ARG CA C 13 58.946 0.300 . 1 . . . . 30 ARG CA . 11387 1 219 . 1 1 30 30 ARG CB C 13 30.089 0.300 . 1 . . . . 30 ARG CB . 11387 1 220 . 1 1 30 30 ARG CD C 13 43.414 0.300 . 1 . . . . 30 ARG CD . 11387 1 221 . 1 1 30 30 ARG CG C 13 27.462 0.300 . 1 . . . . 30 ARG CG . 11387 1 222 . 1 1 30 30 ARG N N 15 116.859 0.300 . 1 . . . . 30 ARG N . 11387 1 223 . 1 1 31 31 HIS H H 1 7.589 0.030 . 1 . . . . 31 HIS H . 11387 1 224 . 1 1 31 31 HIS HA H 1 4.259 0.030 . 1 . . . . 31 HIS HA . 11387 1 225 . 1 1 31 31 HIS HB2 H 1 2.950 0.030 . 2 . . . . 31 HIS HB2 . 11387 1 226 . 1 1 31 31 HIS HB3 H 1 3.162 0.030 . 2 . . . . 31 HIS HB3 . 11387 1 227 . 1 1 31 31 HIS HD2 H 1 6.945 0.030 . 1 . . . . 31 HIS HD2 . 11387 1 228 . 1 1 31 31 HIS HE1 H 1 8.038 0.030 . 1 . . . . 31 HIS HE1 . 11387 1 229 . 1 1 31 31 HIS CA C 13 58.928 0.300 . 1 . . . . 31 HIS CA . 11387 1 230 . 1 1 31 31 HIS CB C 13 28.544 0.300 . 1 . . . . 31 HIS CB . 11387 1 231 . 1 1 31 31 HIS CD2 C 13 127.263 0.300 . 1 . . . . 31 HIS CD2 . 11387 1 232 . 1 1 31 31 HIS CE1 C 13 139.839 0.300 . 1 . . . . 31 HIS CE1 . 11387 1 233 . 1 1 31 31 HIS N N 15 119.163 0.300 . 1 . . . . 31 HIS N . 11387 1 234 . 1 1 32 32 GLN H H 1 8.231 0.030 . 1 . . . . 32 GLN H . 11387 1 235 . 1 1 32 32 GLN HA H 1 3.695 0.030 . 1 . . . . 32 GLN HA . 11387 1 236 . 1 1 32 32 GLN HB2 H 1 2.247 0.030 . 1 . . . . 32 GLN HB2 . 11387 1 237 . 1 1 32 32 GLN HB3 H 1 2.247 0.030 . 1 . . . . 32 GLN HB3 . 11387 1 238 . 1 1 32 32 GLN HE21 H 1 7.065 0.030 . 2 . . . . 32 GLN HE21 . 11387 1 239 . 1 1 32 32 GLN HE22 H 1 7.531 0.030 . 2 . . . . 32 GLN HE22 . 11387 1 240 . 1 1 32 32 GLN HG2 H 1 2.797 0.030 . 1 . . . . 32 GLN HG2 . 11387 1 241 . 1 1 32 32 GLN HG3 H 1 2.797 0.030 . 1 . . . . 32 GLN HG3 . 11387 1 242 . 1 1 32 32 GLN CA C 13 59.374 0.300 . 1 . . . . 32 GLN CA . 11387 1 243 . 1 1 32 32 GLN CB C 13 28.288 0.300 . 1 . . . . 32 GLN CB . 11387 1 244 . 1 1 32 32 GLN CG C 13 35.283 0.300 . 1 . . . . 32 GLN CG . 11387 1 245 . 1 1 32 32 GLN N N 15 115.398 0.300 . 1 . . . . 32 GLN N . 11387 1 246 . 1 1 32 32 GLN NE2 N 15 112.567 0.300 . 1 . . . . 32 GLN NE2 . 11387 1 247 . 1 1 33 33 ARG H H 1 7.125 0.030 . 1 . . . . 33 ARG H . 11387 1 248 . 1 1 33 33 ARG HA H 1 4.159 0.030 . 1 . . . . 33 ARG HA . 11387 1 249 . 1 1 33 33 ARG HB2 H 1 1.897 0.030 . 2 . . . . 33 ARG HB2 . 11387 1 250 . 1 1 33 33 ARG HB3 H 1 1.818 0.030 . 2 . . . . 33 ARG HB3 . 11387 1 251 . 1 1 33 33 ARG HD2 H 1 3.206 0.030 . 1 . . . . 33 ARG HD2 . 11387 1 252 . 1 1 33 33 ARG HD3 H 1 3.206 0.030 . 1 . . . . 33 ARG HD3 . 11387 1 253 . 1 1 33 33 ARG HG2 H 1 1.705 0.030 . 2 . . . . 33 ARG HG2 . 11387 1 254 . 1 1 33 33 ARG HG3 H 1 1.809 0.030 . 2 . . . . 33 ARG HG3 . 11387 1 255 . 1 1 33 33 ARG CA C 13 58.290 0.300 . 1 . . . . 33 ARG CA . 11387 1 256 . 1 1 33 33 ARG CB C 13 29.964 0.300 . 1 . . . . 33 ARG CB . 11387 1 257 . 1 1 33 33 ARG CD C 13 43.436 0.300 . 1 . . . . 33 ARG CD . 11387 1 258 . 1 1 33 33 ARG CG C 13 27.343 0.300 . 1 . . . . 33 ARG CG . 11387 1 259 . 1 1 33 33 ARG N N 15 117.093 0.300 . 1 . . . . 33 ARG N . 11387 1 260 . 1 1 34 34 VAL H H 1 7.894 0.030 . 1 . . . . 34 VAL H . 11387 1 261 . 1 1 34 34 VAL HA H 1 3.922 0.030 . 1 . . . . 34 VAL HA . 11387 1 262 . 1 1 34 34 VAL HB H 1 1.918 0.030 . 1 . . . . 34 VAL HB . 11387 1 263 . 1 1 34 34 VAL HG11 H 1 0.658 0.030 . 1 . . . . 34 VAL HG1 . 11387 1 264 . 1 1 34 34 VAL HG12 H 1 0.658 0.030 . 1 . . . . 34 VAL HG1 . 11387 1 265 . 1 1 34 34 VAL HG13 H 1 0.658 0.030 . 1 . . . . 34 VAL HG1 . 11387 1 266 . 1 1 34 34 VAL HG21 H 1 0.530 0.030 . 1 . . . . 34 VAL HG2 . 11387 1 267 . 1 1 34 34 VAL HG22 H 1 0.530 0.030 . 1 . . . . 34 VAL HG2 . 11387 1 268 . 1 1 34 34 VAL HG23 H 1 0.530 0.030 . 1 . . . . 34 VAL HG2 . 11387 1 269 . 1 1 34 34 VAL CA C 13 64.035 0.300 . 1 . . . . 34 VAL CA . 11387 1 270 . 1 1 34 34 VAL CB C 13 31.158 0.300 . 1 . . . . 34 VAL CB . 11387 1 271 . 1 1 34 34 VAL CG1 C 13 19.964 0.300 . 2 . . . . 34 VAL CG1 . 11387 1 272 . 1 1 34 34 VAL CG2 C 13 19.781 0.300 . 2 . . . . 34 VAL CG2 . 11387 1 273 . 1 1 34 34 VAL N N 15 116.359 0.300 . 1 . . . . 34 VAL N . 11387 1 274 . 1 1 35 35 HIS H H 1 7.220 0.030 . 1 . . . . 35 HIS H . 11387 1 275 . 1 1 35 35 HIS HA H 1 4.869 0.030 . 1 . . . . 35 HIS HA . 11387 1 276 . 1 1 35 35 HIS HB2 H 1 3.373 0.030 . 2 . . . . 35 HIS HB2 . 11387 1 277 . 1 1 35 35 HIS HB3 H 1 3.219 0.030 . 2 . . . . 35 HIS HB3 . 11387 1 278 . 1 1 35 35 HIS HD2 H 1 6.740 0.030 . 1 . . . . 35 HIS HD2 . 11387 1 279 . 1 1 35 35 HIS HE1 H 1 8.049 0.030 . 1 . . . . 35 HIS HE1 . 11387 1 280 . 1 1 35 35 HIS CA C 13 55.320 0.300 . 1 . . . . 35 HIS CA . 11387 1 281 . 1 1 35 35 HIS CB C 13 28.661 0.300 . 1 . . . . 35 HIS CB . 11387 1 282 . 1 1 35 35 HIS CD2 C 13 127.635 0.300 . 1 . . . . 35 HIS CD2 . 11387 1 283 . 1 1 35 35 HIS CE1 C 13 139.980 0.300 . 1 . . . . 35 HIS CE1 . 11387 1 284 . 1 1 35 35 HIS N N 15 117.068 0.300 . 1 . . . . 35 HIS N . 11387 1 285 . 1 1 36 36 THR H H 1 7.782 0.030 . 1 . . . . 36 THR H . 11387 1 286 . 1 1 36 36 THR HA H 1 4.375 0.030 . 1 . . . . 36 THR HA . 11387 1 287 . 1 1 36 36 THR HB H 1 4.338 0.030 . 1 . . . . 36 THR HB . 11387 1 288 . 1 1 36 36 THR HG21 H 1 1.253 0.030 . 1 . . . . 36 THR HG2 . 11387 1 289 . 1 1 36 36 THR HG22 H 1 1.253 0.030 . 1 . . . . 36 THR HG2 . 11387 1 290 . 1 1 36 36 THR HG23 H 1 1.253 0.030 . 1 . . . . 36 THR HG2 . 11387 1 291 . 1 1 36 36 THR CA C 13 62.547 0.300 . 1 . . . . 36 THR CA . 11387 1 292 . 1 1 36 36 THR CB C 13 69.881 0.300 . 1 . . . . 36 THR CB . 11387 1 293 . 1 1 36 36 THR CG2 C 13 21.586 0.300 . 1 . . . . 36 THR CG2 . 11387 1 294 . 1 1 36 36 THR N N 15 111.630 0.300 . 1 . . . . 36 THR N . 11387 1 295 . 1 1 37 37 GLY H H 1 8.233 0.030 . 1 . . . . 37 GLY H . 11387 1 296 . 1 1 37 37 GLY HA2 H 1 4.048 0.030 . 2 . . . . 37 GLY HA2 . 11387 1 297 . 1 1 37 37 GLY HA3 H 1 3.966 0.030 . 2 . . . . 37 GLY HA3 . 11387 1 298 . 1 1 37 37 GLY CA C 13 45.408 0.300 . 1 . . . . 37 GLY CA . 11387 1 299 . 1 1 37 37 GLY N N 15 110.548 0.300 . 1 . . . . 37 GLY N . 11387 1 300 . 1 1 38 38 GLU H H 1 8.096 0.030 . 1 . . . . 38 GLU H . 11387 1 301 . 1 1 38 38 GLU HA H 1 4.264 0.030 . 1 . . . . 38 GLU HA . 11387 1 302 . 1 1 38 38 GLU HB2 H 1 1.923 0.030 . 2 . . . . 38 GLU HB2 . 11387 1 303 . 1 1 38 38 GLU HB3 H 1 2.008 0.030 . 2 . . . . 38 GLU HB3 . 11387 1 304 . 1 1 38 38 GLU HG2 H 1 2.227 0.030 . 2 . . . . 38 GLU HG2 . 11387 1 305 . 1 1 38 38 GLU HG3 H 1 2.301 0.030 . 2 . . . . 38 GLU HG3 . 11387 1 306 . 1 1 38 38 GLU CA C 13 56.491 0.300 . 1 . . . . 38 GLU CA . 11387 1 307 . 1 1 38 38 GLU CB C 13 30.550 0.300 . 1 . . . . 38 GLU CB . 11387 1 308 . 1 1 38 38 GLU CG C 13 36.236 0.300 . 1 . . . . 38 GLU CG . 11387 1 309 . 1 1 38 38 GLU N N 15 120.562 0.300 . 1 . . . . 38 GLU N . 11387 1 310 . 1 1 39 39 LYS H H 1 8.402 0.030 . 1 . . . . 39 LYS H . 11387 1 311 . 1 1 39 39 LYS HA H 1 4.621 0.030 . 1 . . . . 39 LYS HA . 11387 1 312 . 1 1 39 39 LYS HB2 H 1 1.832 0.030 . 2 . . . . 39 LYS HB2 . 11387 1 313 . 1 1 39 39 LYS HB3 H 1 1.743 0.030 . 2 . . . . 39 LYS HB3 . 11387 1 314 . 1 1 39 39 LYS HD2 H 1 1.699 0.030 . 1 . . . . 39 LYS HD2 . 11387 1 315 . 1 1 39 39 LYS HD3 H 1 1.699 0.030 . 1 . . . . 39 LYS HD3 . 11387 1 316 . 1 1 39 39 LYS HE2 H 1 3.020 0.030 . 1 . . . . 39 LYS HE2 . 11387 1 317 . 1 1 39 39 LYS HE3 H 1 3.020 0.030 . 1 . . . . 39 LYS HE3 . 11387 1 318 . 1 1 39 39 LYS HG2 H 1 1.484 0.030 . 1 . . . . 39 LYS HG2 . 11387 1 319 . 1 1 39 39 LYS HG3 H 1 1.484 0.030 . 1 . . . . 39 LYS HG3 . 11387 1 320 . 1 1 39 39 LYS CA C 13 54.089 0.300 . 1 . . . . 39 LYS CA . 11387 1 321 . 1 1 39 39 LYS CB C 13 32.520 0.300 . 1 . . . . 39 LYS CB . 11387 1 322 . 1 1 39 39 LYS CD C 13 29.200 0.300 . 1 . . . . 39 LYS CD . 11387 1 323 . 1 1 39 39 LYS CE C 13 42.202 0.300 . 1 . . . . 39 LYS CE . 11387 1 324 . 1 1 39 39 LYS CG C 13 24.478 0.300 . 1 . . . . 39 LYS CG . 11387 1 325 . 1 1 39 39 LYS N N 15 123.781 0.300 . 1 . . . . 39 LYS N . 11387 1 326 . 1 1 40 40 PRO HA H 1 4.479 0.030 . 1 . . . . 40 PRO HA . 11387 1 327 . 1 1 40 40 PRO HB2 H 1 2.316 0.030 . 2 . . . . 40 PRO HB2 . 11387 1 328 . 1 1 40 40 PRO HB3 H 1 1.969 0.030 . 2 . . . . 40 PRO HB3 . 11387 1 329 . 1 1 40 40 PRO HD2 H 1 3.831 0.030 . 2 . . . . 40 PRO HD2 . 11387 1 330 . 1 1 40 40 PRO HD3 H 1 3.659 0.030 . 2 . . . . 40 PRO HD3 . 11387 1 331 . 1 1 40 40 PRO HG2 H 1 2.032 0.030 . 1 . . . . 40 PRO HG2 . 11387 1 332 . 1 1 40 40 PRO HG3 H 1 2.032 0.030 . 1 . . . . 40 PRO HG3 . 11387 1 333 . 1 1 40 40 PRO CA C 13 63.325 0.300 . 1 . . . . 40 PRO CA . 11387 1 334 . 1 1 40 40 PRO CB C 13 32.198 0.300 . 1 . . . . 40 PRO CB . 11387 1 335 . 1 1 40 40 PRO CD C 13 50.703 0.300 . 1 . . . . 40 PRO CD . 11387 1 336 . 1 1 40 40 PRO CG C 13 27.214 0.300 . 1 . . . . 40 PRO CG . 11387 1 stop_ save_