################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18852 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Experiments_at_283K _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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' . . . 18852 1 2 '2D 1H-15N HSQC NH2 only' . . . 18852 1 3 '2D 1H-13C HSQC' . . . 18852 1 4 '3D HNCO' . . . 18852 1 5 '3D HNCA' . . . 18852 1 6 '3D HN(CO)CA' . . . 18852 1 7 '3D CBCA(CO)NH' . . . 18852 1 8 '3D HNCACB' . . . 18852 1 9 '3D HBHA(CO)NH' . . . 18852 1 10 '3D H(CCO)NH' . . . 18852 1 13 '3D HCCH-TOCSY' . . . 18852 1 14 '3D HNHA' . . . 18852 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 2 2 ALA HA H 1 4.239 0.000 . 1 . . . A 2 ALA HA . 18852 1 2 . 1 1 2 2 ALA HB1 H 1 1.507 0.002 . 1 . . . A 2 ALA HB1 . 18852 1 3 . 1 1 2 2 ALA HB2 H 1 1.507 0.002 . 1 . . . A 2 ALA HB2 . 18852 1 4 . 1 1 2 2 ALA HB3 H 1 1.507 0.002 . 1 . . . A 2 ALA HB3 . 18852 1 5 . 1 1 2 2 ALA C C 13 179.180 0.000 . 1 . . . A 2 ALA C . 18852 1 6 . 1 1 2 2 ALA CA C 13 54.532 0.000 . 1 . . . A 2 ALA CA . 18852 1 7 . 1 1 2 2 ALA CB C 13 18.397 0.000 . 1 . . . A 2 ALA CB . 18852 1 8 . 1 1 3 3 MET H H 1 8.613 0.004 . 1 . . . A 3 MET H . 18852 1 9 . 1 1 3 3 MET HA H 1 4.354 0.008 . 1 . . . A 3 MET HA . 18852 1 10 . 1 1 3 3 MET HB2 H 1 2.146 0.015 . 2 . . . A 3 MET HB2 . 18852 1 11 . 1 1 3 3 MET HB3 H 1 2.156 0.015 . 2 . . . A 3 MET HB3 . 18852 1 12 . 1 1 3 3 MET HG2 H 1 2.620 0.005 . 2 . . . A 3 MET HG2 . 18852 1 13 . 1 1 3 3 MET HG3 H 1 2.691 0.003 . 2 . . . A 3 MET HG3 . 18852 1 14 . 1 1 3 3 MET HE1 H 1 2.128 0.009 . 1 . . . A 3 MET HE1 . 18852 1 15 . 1 1 3 3 MET HE2 H 1 2.128 0.009 . 1 . . . A 3 MET HE2 . 18852 1 16 . 1 1 3 3 MET HE3 H 1 2.128 0.009 . 1 . . . A 3 MET HE3 . 18852 1 17 . 1 1 3 3 MET C C 13 177.926 0.000 . 1 . . . A 3 MET C . 18852 1 18 . 1 1 3 3 MET CA C 13 57.876 0.046 . 1 . . . A 3 MET CA . 18852 1 19 . 1 1 3 3 MET CB C 13 31.673 0.064 . 1 . . . A 3 MET CB . 18852 1 20 . 1 1 3 3 MET CG C 13 32.225 0.031 . 1 . . . A 3 MET CG . 18852 1 21 . 1 1 3 3 MET CE C 13 16.529 0.000 . 1 . . . A 3 MET CE . 18852 1 22 . 1 1 3 3 MET N N 15 117.814 0.040 . 1 . . . A 3 MET N . 18852 1 23 . 1 1 4 4 ALA H H 1 8.324 0.009 . 1 . . . A 4 ALA H . 18852 1 24 . 1 1 4 4 ALA HA H 1 4.228 0.014 . 1 . . . A 4 ALA HA . 18852 1 25 . 1 1 4 4 ALA HB1 H 1 1.537 0.006 . 1 . . . A 4 ALA HB1 . 18852 1 26 . 1 1 4 4 ALA HB2 H 1 1.537 0.006 . 1 . . . A 4 ALA HB2 . 18852 1 27 . 1 1 4 4 ALA HB3 H 1 1.537 0.006 . 1 . . . A 4 ALA HB3 . 18852 1 28 . 1 1 4 4 ALA C C 13 179.940 0.000 . 1 . . . A 4 ALA C . 18852 1 29 . 1 1 4 4 ALA CA C 13 54.689 0.045 . 1 . . . A 4 ALA CA . 18852 1 30 . 1 1 4 4 ALA CB C 13 18.025 0.066 . 1 . . . A 4 ALA CB . 18852 1 31 . 1 1 4 4 ALA N N 15 122.603 0.025 . 1 . . . A 4 ALA N . 18852 1 32 . 1 1 5 5 THR H H 1 7.966 0.010 . 1 . . . A 5 THR H . 18852 1 33 . 1 1 5 5 THR HA H 1 4.121 0.010 . 1 . . . A 5 THR HA . 18852 1 34 . 1 1 5 5 THR HB H 1 4.379 0.009 . 1 . . . A 5 THR HB . 18852 1 35 . 1 1 5 5 THR HG21 H 1 1.294 0.011 . 1 . . . A 5 THR HG21 . 18852 1 36 . 1 1 5 5 THR HG22 H 1 1.294 0.011 . 1 . . . A 5 THR HG22 . 18852 1 37 . 1 1 5 5 THR HG23 H 1 1.294 0.011 . 1 . . . A 5 THR HG23 . 18852 1 38 . 1 1 5 5 THR C C 13 176.085 0.000 . 1 . . . A 5 THR C . 18852 1 39 . 1 1 5 5 THR CA C 13 65.053 0.071 . 1 . . . A 5 THR CA . 18852 1 40 . 1 1 5 5 THR CB C 13 68.989 0.034 . 1 . . . A 5 THR CB . 18852 1 41 . 1 1 5 5 THR CG2 C 13 21.462 0.018 . 1 . . . A 5 THR CG2 . 18852 1 42 . 1 1 5 5 THR N N 15 112.671 0.060 . 1 . . . A 5 THR N . 18852 1 43 . 1 1 6 6 ARG H H 1 8.244 0.012 . 1 . . . A 6 ARG H . 18852 1 44 . 1 1 6 6 ARG HA H 1 4.057 0.015 . 1 . . . A 6 ARG HA . 18852 1 45 . 1 1 6 6 ARG HB2 H 1 2.016 0.014 . 1 . . . A 6 ARG HB2 . 18852 1 46 . 1 1 6 6 ARG HB3 H 1 2.016 0.014 . 1 . . . A 6 ARG HB3 . 18852 1 47 . 1 1 6 6 ARG HG2 H 1 1.667 0.017 . 1 . . . A 6 ARG HG2 . 18852 1 48 . 1 1 6 6 ARG HG3 H 1 1.667 0.017 . 1 . . . A 6 ARG HG3 . 18852 1 49 . 1 1 6 6 ARG HD2 H 1 3.219 0.014 . 1 . . . A 6 ARG HD2 . 18852 1 50 . 1 1 6 6 ARG HD3 H 1 3.219 0.014 . 1 . . . A 6 ARG HD3 . 18852 1 51 . 1 1 6 6 ARG C C 13 178.983 0.000 . 1 . . . A 6 ARG C . 18852 1 52 . 1 1 6 6 ARG CA C 13 59.963 0.028 . 1 . . . A 6 ARG CA . 18852 1 53 . 1 1 6 6 ARG CB C 13 29.853 0.000 . 1 . . . A 6 ARG CB . 18852 1 54 . 1 1 6 6 ARG CG C 13 27.621 0.024 . 1 . . . A 6 ARG CG . 18852 1 55 . 1 1 6 6 ARG N N 15 122.300 0.034 . 1 . . . A 6 ARG N . 18852 1 56 . 1 1 7 7 GLN H H 1 8.424 0.006 . 1 . . . A 7 GLN H . 18852 1 57 . 1 1 7 7 GLN HA H 1 4.058 0.012 . 1 . . . A 7 GLN HA . 18852 1 58 . 1 1 7 7 GLN HB2 H 1 2.163 0.011 . 2 . . . A 7 GLN HB2 . 18852 1 59 . 1 1 7 7 GLN HB3 H 1 2.186 0.020 . 2 . . . A 7 GLN HB3 . 18852 1 60 . 1 1 7 7 GLN HG2 H 1 2.463 0.009 . 2 . . . A 7 GLN HG2 . 18852 1 61 . 1 1 7 7 GLN HG3 H 1 2.464 0.009 . 2 . . . A 7 GLN HG3 . 18852 1 62 . 1 1 7 7 GLN HE21 H 1 6.838 0.008 . 1 . . . A 7 GLN HE21 . 18852 1 63 . 1 1 7 7 GLN HE22 H 1 7.391 0.009 . 1 . . . A 7 GLN HE22 . 18852 1 64 . 1 1 7 7 GLN C C 13 177.997 0.000 . 1 . . . A 7 GLN C . 18852 1 65 . 1 1 7 7 GLN CA C 13 58.735 0.075 . 1 . . . A 7 GLN CA . 18852 1 66 . 1 1 7 7 GLN CB C 13 28.188 0.063 . 1 . . . A 7 GLN CB . 18852 1 67 . 1 1 7 7 GLN CG C 13 33.626 0.004 . 1 . . . A 7 GLN CG . 18852 1 68 . 1 1 7 7 GLN N N 15 118.940 0.044 . 1 . . . A 7 GLN N . 18852 1 69 . 1 1 7 7 GLN NE2 N 15 111.382 0.036 . 1 . . . A 7 GLN NE2 . 18852 1 70 . 1 1 8 8 ALA H H 1 8.306 0.011 . 1 . . . A 8 ALA H . 18852 1 71 . 1 1 8 8 ALA HA H 1 4.217 0.012 . 1 . . . A 8 ALA HA . 18852 1 72 . 1 1 8 8 ALA HB1 H 1 1.589 0.016 . 1 . . . A 8 ALA HB1 . 18852 1 73 . 1 1 8 8 ALA HB2 H 1 1.589 0.016 . 1 . . . A 8 ALA HB2 . 18852 1 74 . 1 1 8 8 ALA HB3 H 1 1.589 0.016 . 1 . . . A 8 ALA HB3 . 18852 1 75 . 1 1 8 8 ALA C C 13 180.837 0.000 . 1 . . . A 8 ALA C . 18852 1 76 . 1 1 8 8 ALA CA C 13 55.319 0.037 . 1 . . . A 8 ALA CA . 18852 1 77 . 1 1 8 8 ALA CB C 13 17.695 0.064 . 1 . . . A 8 ALA CB . 18852 1 78 . 1 1 8 8 ALA N N 15 122.920 0.047 . 1 . . . A 8 ALA N . 18852 1 79 . 1 1 9 9 ARG H H 1 8.263 0.011 . 1 . . . A 9 ARG H . 18852 1 80 . 1 1 9 9 ARG HA H 1 4.050 0.014 . 1 . . . A 9 ARG HA . 18852 1 81 . 1 1 9 9 ARG HB2 H 1 1.880 0.021 . 2 . . . A 9 ARG HB2 . 18852 1 82 . 1 1 9 9 ARG HB3 H 1 2.001 0.010 . 2 . . . A 9 ARG HB3 . 18852 1 83 . 1 1 9 9 ARG HG2 H 1 1.644 0.010 . 1 . . . A 9 ARG HG2 . 18852 1 84 . 1 1 9 9 ARG HG3 H 1 1.644 0.010 . 1 . . . A 9 ARG HG3 . 18852 1 85 . 1 1 9 9 ARG HD2 H 1 3.205 0.005 . 2 . . . A 9 ARG HD2 . 18852 1 86 . 1 1 9 9 ARG HD3 H 1 3.206 0.005 . 2 . . . A 9 ARG HD3 . 18852 1 87 . 1 1 9 9 ARG C C 13 178.843 0.000 . 1 . . . A 9 ARG C . 18852 1 88 . 1 1 9 9 ARG CA C 13 59.721 0.045 . 1 . . . A 9 ARG CA . 18852 1 89 . 1 1 9 9 ARG CB C 13 30.168 0.032 . 1 . . . A 9 ARG CB . 18852 1 90 . 1 1 9 9 ARG CG C 13 30.021 0.000 . 1 . . . A 9 ARG CG . 18852 1 91 . 1 1 9 9 ARG CD C 13 43.393 0.017 . 1 . . . A 9 ARG CD . 18852 1 92 . 1 1 9 9 ARG N N 15 118.721 0.031 . 1 . . . A 9 ARG N . 18852 1 93 . 1 1 10 10 ARG H H 1 8.251 0.008 . 1 . . . A 10 ARG H . 18852 1 94 . 1 1 10 10 ARG HA H 1 4.074 0.014 . 1 . . . A 10 ARG HA . 18852 1 95 . 1 1 10 10 ARG HB2 H 1 2.009 0.014 . 1 . . . A 10 ARG HB2 . 18852 1 96 . 1 1 10 10 ARG HB3 H 1 2.009 0.014 . 1 . . . A 10 ARG HB3 . 18852 1 97 . 1 1 10 10 ARG HG2 H 1 1.657 0.010 . 1 . . . A 10 ARG HG2 . 18852 1 98 . 1 1 10 10 ARG HG3 H 1 1.657 0.010 . 1 . . . A 10 ARG HG3 . 18852 1 99 . 1 1 10 10 ARG HD2 H 1 3.208 0.012 . 2 . . . A 10 ARG HD2 . 18852 1 100 . 1 1 10 10 ARG HD3 H 1 3.212 0.011 . 2 . . . A 10 ARG HD3 . 18852 1 101 . 1 1 10 10 ARG C C 13 179.024 0.000 . 1 . . . A 10 ARG C . 18852 1 102 . 1 1 10 10 ARG CA C 13 59.542 0.041 . 1 . . . A 10 ARG CA . 18852 1 103 . 1 1 10 10 ARG CB C 13 29.904 0.042 . 1 . . . A 10 ARG CB . 18852 1 104 . 1 1 10 10 ARG CG C 13 26.968 0.000 . 1 . . . A 10 ARG CG . 18852 1 105 . 1 1 10 10 ARG CD C 13 43.379 0.063 . 1 . . . A 10 ARG CD . 18852 1 106 . 1 1 10 10 ARG N N 15 120.338 0.044 . 1 . . . A 10 ARG N . 18852 1 107 . 1 1 11 11 ASN H H 1 8.551 0.006 . 1 . . . A 11 ASN H . 18852 1 108 . 1 1 11 11 ASN HA H 1 4.543 0.016 . 1 . . . A 11 ASN HA . 18852 1 109 . 1 1 11 11 ASN HB2 H 1 3.022 0.013 . 2 . . . A 11 ASN HB2 . 18852 1 110 . 1 1 11 11 ASN HB3 H 1 2.886 0.010 . 2 . . . A 11 ASN HB3 . 18852 1 111 . 1 1 11 11 ASN HD21 H 1 6.947 0.008 . 1 . . . A 11 ASN HD21 . 18852 1 112 . 1 1 11 11 ASN HD22 H 1 7.662 0.007 . 1 . . . A 11 ASN HD22 . 18852 1 113 . 1 1 11 11 ASN C C 13 177.279 0.000 . 1 . . . A 11 ASN C . 18852 1 114 . 1 1 11 11 ASN CA C 13 55.979 0.048 . 1 . . . A 11 ASN CA . 18852 1 115 . 1 1 11 11 ASN CB C 13 37.983 0.104 . 1 . . . A 11 ASN CB . 18852 1 116 . 1 1 11 11 ASN N N 15 118.863 0.026 . 1 . . . A 11 ASN N . 18852 1 117 . 1 1 11 11 ASN ND2 N 15 111.260 0.040 . 1 . . . A 11 ASN ND2 . 18852 1 118 . 1 1 12 12 ARG H H 1 8.253 0.008 . 1 . . . A 12 ARG H . 18852 1 119 . 1 1 12 12 ARG HA H 1 4.079 0.020 . 1 . . . A 12 ARG HA . 18852 1 120 . 1 1 12 12 ARG HB2 H 1 2.018 0.015 . 2 . . . A 12 ARG HB2 . 18852 1 121 . 1 1 12 12 ARG HB3 H 1 2.016 0.014 . 2 . . . A 12 ARG HB3 . 18852 1 122 . 1 1 12 12 ARG HG2 H 1 1.656 0.012 . 1 . . . A 12 ARG HG2 . 18852 1 123 . 1 1 12 12 ARG HG3 H 1 1.656 0.012 . 1 . . . A 12 ARG HG3 . 18852 1 124 . 1 1 12 12 ARG HD2 H 1 3.212 0.011 . 2 . . . A 12 ARG HD2 . 18852 1 125 . 1 1 12 12 ARG HD3 H 1 3.209 0.012 . 2 . . . A 12 ARG HD3 . 18852 1 126 . 1 1 12 12 ARG C C 13 178.488 0.000 . 1 . . . A 12 ARG C . 18852 1 127 . 1 1 12 12 ARG CA C 13 59.787 0.052 . 1 . . . A 12 ARG CA . 18852 1 128 . 1 1 12 12 ARG CB C 13 29.937 0.000 . 1 . . . A 12 ARG CB . 18852 1 129 . 1 1 12 12 ARG CD C 13 43.215 0.000 . 1 . . . A 12 ARG CD . 18852 1 130 . 1 1 12 12 ARG N N 15 120.917 0.037 . 1 . . . A 12 ARG N . 18852 1 131 . 1 1 13 13 ARG H H 1 8.167 0.006 . 1 . . . A 13 ARG H . 18852 1 132 . 1 1 13 13 ARG HA H 1 4.189 0.015 . 1 . . . A 13 ARG HA . 18852 1 133 . 1 1 13 13 ARG HB2 H 1 2.035 0.019 . 1 . . . A 13 ARG HB2 . 18852 1 134 . 1 1 13 13 ARG HB3 H 1 2.036 0.018 . 1 . . . A 13 ARG HB3 . 18852 1 135 . 1 1 13 13 ARG HG2 H 1 1.688 0.011 . 2 . . . A 13 ARG HG2 . 18852 1 136 . 1 1 13 13 ARG HG3 H 1 1.683 0.016 . 2 . . . A 13 ARG HG3 . 18852 1 137 . 1 1 13 13 ARG HD2 H 1 3.227 0.016 . 2 . . . A 13 ARG HD2 . 18852 1 138 . 1 1 13 13 ARG HD3 H 1 3.223 0.016 . 2 . . . A 13 ARG HD3 . 18852 1 139 . 1 1 13 13 ARG C C 13 178.479 0.000 . 1 . . . A 13 ARG C . 18852 1 140 . 1 1 13 13 ARG CA C 13 59.572 0.050 . 1 . . . A 13 ARG CA . 18852 1 141 . 1 1 13 13 ARG CB C 13 30.067 0.023 . 1 . . . A 13 ARG CB . 18852 1 142 . 1 1 13 13 ARG CG C 13 27.631 0.023 . 1 . . . A 13 ARG CG . 18852 1 143 . 1 1 13 13 ARG N N 15 119.263 0.038 . 1 . . . A 13 ARG N . 18852 1 144 . 1 1 14 14 ARG H H 1 8.285 0.010 . 1 . . . A 14 ARG H . 18852 1 145 . 1 1 14 14 ARG HA H 1 4.141 0.018 . 1 . . . A 14 ARG HA . 18852 1 146 . 1 1 14 14 ARG HB2 H 1 2.047 0.018 . 1 . . . A 14 ARG HB2 . 18852 1 147 . 1 1 14 14 ARG HB3 H 1 2.047 0.018 . 1 . . . A 14 ARG HB3 . 18852 1 148 . 1 1 14 14 ARG HG2 H 1 1.694 0.008 . 1 . . . A 14 ARG HG2 . 18852 1 149 . 1 1 14 14 ARG HG3 H 1 1.694 0.008 . 1 . . . A 14 ARG HG3 . 18852 1 150 . 1 1 14 14 ARG HD2 H 1 3.246 0.008 . 1 . . . A 14 ARG HD2 . 18852 1 151 . 1 1 14 14 ARG HD3 H 1 3.246 0.008 . 1 . . . A 14 ARG HD3 . 18852 1 152 . 1 1 14 14 ARG C C 13 178.817 0.000 . 1 . . . A 14 ARG C . 18852 1 153 . 1 1 14 14 ARG CA C 13 59.695 0.020 . 1 . . . A 14 ARG CA . 18852 1 154 . 1 1 14 14 ARG CB C 13 29.812 0.018 . 1 . . . A 14 ARG CB . 18852 1 155 . 1 1 14 14 ARG CG C 13 27.631 0.019 . 1 . . . A 14 ARG CG . 18852 1 156 . 1 1 14 14 ARG N N 15 119.756 0.051 . 1 . . . A 14 ARG N . 18852 1 157 . 1 1 15 15 ARG H H 1 8.278 0.006 . 1 . . . A 15 ARG H . 18852 1 158 . 1 1 15 15 ARG HA H 1 4.158 0.018 . 1 . . . A 15 ARG HA . 18852 1 159 . 1 1 15 15 ARG HB2 H 1 2.009 0.010 . 2 . . . A 15 ARG HB2 . 18852 1 160 . 1 1 15 15 ARG HB3 H 1 2.019 0.017 . 2 . . . A 15 ARG HB3 . 18852 1 161 . 1 1 15 15 ARG HG2 H 1 1.704 0.019 . 1 . . . A 15 ARG HG2 . 18852 1 162 . 1 1 15 15 ARG HG3 H 1 1.704 0.019 . 1 . . . A 15 ARG HG3 . 18852 1 163 . 1 1 15 15 ARG HD2 H 1 3.232 0.017 . 2 . . . A 15 ARG HD2 . 18852 1 164 . 1 1 15 15 ARG HD3 H 1 3.236 0.015 . 2 . . . A 15 ARG HD3 . 18852 1 165 . 1 1 15 15 ARG C C 13 178.909 0.000 . 1 . . . A 15 ARG C . 18852 1 166 . 1 1 15 15 ARG CA C 13 59.233 0.027 . 1 . . . A 15 ARG CA . 18852 1 167 . 1 1 15 15 ARG CB C 13 29.772 0.012 . 1 . . . A 15 ARG CB . 18852 1 168 . 1 1 15 15 ARG CG C 13 27.631 0.023 . 1 . . . A 15 ARG CG . 18852 1 169 . 1 1 15 15 ARG CD C 13 43.418 0.000 . 1 . . . A 15 ARG CD . 18852 1 170 . 1 1 15 15 ARG N N 15 119.026 0.041 . 1 . . . A 15 ARG N . 18852 1 171 . 1 1 16 16 TRP H H 1 8.464 0.007 . 1 . . . A 16 TRP H . 18852 1 172 . 1 1 16 16 TRP HA H 1 4.389 0.021 . 1 . . . A 16 TRP HA . 18852 1 173 . 1 1 16 16 TRP HB2 H 1 3.558 0.014 . 2 . . . A 16 TRP HB2 . 18852 1 174 . 1 1 16 16 TRP HB3 H 1 3.441 0.013 . 2 . . . A 16 TRP HB3 . 18852 1 175 . 1 1 16 16 TRP HD1 H 1 7.228 0.012 . 1 . . . A 16 TRP HD1 . 18852 1 176 . 1 1 16 16 TRP HE1 H 1 9.999 0.008 . 1 . . . A 16 TRP HE1 . 18852 1 177 . 1 1 16 16 TRP HE3 H 1 7.232 0.015 . 1 . . . A 16 TRP HE3 . 18852 1 178 . 1 1 16 16 TRP HZ2 H 1 7.440 0.011 . 1 . . . A 16 TRP HZ2 . 18852 1 179 . 1 1 16 16 TRP HZ3 H 1 7.198 0.000 . 1 . . . A 16 TRP HZ3 . 18852 1 180 . 1 1 16 16 TRP C C 13 178.621 0.000 . 1 . . . A 16 TRP C . 18852 1 181 . 1 1 16 16 TRP CA C 13 61.013 0.041 . 1 . . . A 16 TRP CA . 18852 1 182 . 1 1 16 16 TRP CB C 13 28.796 0.046 . 1 . . . A 16 TRP CB . 18852 1 183 . 1 1 16 16 TRP CD1 C 13 74.463 0.000 . 1 . . . A 16 TRP CD1 . 18852 1 184 . 1 1 16 16 TRP CE3 C 13 70.440 0.000 . 1 . . . A 16 TRP CE3 . 18852 1 185 . 1 1 16 16 TRP CZ2 C 13 62.373 0.000 . 1 . . . A 16 TRP CZ2 . 18852 1 186 . 1 1 16 16 TRP CZ3 C 13 72.397 0.000 . 1 . . . A 16 TRP CZ3 . 18852 1 187 . 1 1 16 16 TRP N N 15 121.055 0.035 . 1 . . . A 16 TRP N . 18852 1 188 . 1 1 16 16 TRP NE1 N 15 128.133 0.000 . 1 . . . A 16 TRP NE1 . 18852 1 189 . 1 1 17 17 ARG H H 1 8.537 0.008 . 1 . . . A 17 ARG H . 18852 1 190 . 1 1 17 17 ARG HA H 1 3.910 0.011 . 1 . . . A 17 ARG HA . 18852 1 191 . 1 1 17 17 ARG HB2 H 1 1.994 0.020 . 2 . . . A 17 ARG HB2 . 18852 1 192 . 1 1 17 17 ARG HB3 H 1 2.041 0.012 . 2 . . . A 17 ARG HB3 . 18852 1 193 . 1 1 17 17 ARG HG2 H 1 1.719 0.013 . 1 . . . A 17 ARG HG2 . 18852 1 194 . 1 1 17 17 ARG HG3 H 1 1.719 0.013 . 1 . . . A 17 ARG HG3 . 18852 1 195 . 1 1 17 17 ARG HD2 H 1 3.247 0.012 . 2 . . . A 17 ARG HD2 . 18852 1 196 . 1 1 17 17 ARG HD3 H 1 3.245 0.012 . 2 . . . A 17 ARG HD3 . 18852 1 197 . 1 1 17 17 ARG C C 13 179.120 0.000 . 1 . . . A 17 ARG C . 18852 1 198 . 1 1 17 17 ARG CA C 13 59.627 0.070 . 1 . . . A 17 ARG CA . 18852 1 199 . 1 1 17 17 ARG CB C 13 29.907 0.000 . 1 . . . A 17 ARG CB . 18852 1 200 . 1 1 17 17 ARG CG C 13 27.631 0.023 . 1 . . . A 17 ARG CG . 18852 1 201 . 1 1 17 17 ARG CD C 13 43.510 0.000 . 1 . . . A 17 ARG CD . 18852 1 202 . 1 1 17 17 ARG N N 15 119.474 0.026 . 1 . . . A 17 ARG N . 18852 1 203 . 1 1 18 18 GLU H H 1 8.346 0.007 . 1 . . . A 18 GLU H . 18852 1 204 . 1 1 18 18 GLU HA H 1 4.061 0.017 . 1 . . . A 18 GLU HA . 18852 1 205 . 1 1 18 18 GLU HB2 H 1 2.124 0.011 . 2 . . . A 18 GLU HB2 . 18852 1 206 . 1 1 18 18 GLU HB3 H 1 2.220 0.013 . 2 . . . A 18 GLU HB3 . 18852 1 207 . 1 1 18 18 GLU HG2 H 1 2.371 0.011 . 2 . . . A 18 GLU HG2 . 18852 1 208 . 1 1 18 18 GLU HG3 H 1 2.488 0.009 . 2 . . . A 18 GLU HG3 . 18852 1 209 . 1 1 18 18 GLU C C 13 179.163 0.000 . 1 . . . A 18 GLU C . 18852 1 210 . 1 1 18 18 GLU CA C 13 59.138 0.038 . 1 . . . A 18 GLU CA . 18852 1 211 . 1 1 18 18 GLU CB C 13 29.135 0.084 . 1 . . . A 18 GLU CB . 18852 1 212 . 1 1 18 18 GLU CG C 13 36.128 0.090 . 1 . . . A 18 GLU CG . 18852 1 213 . 1 1 18 18 GLU N N 15 119.223 0.031 . 1 . . . A 18 GLU N . 18852 1 214 . 1 1 19 19 ARG H H 1 8.104 0.009 . 1 . . . A 19 ARG H . 18852 1 215 . 1 1 19 19 ARG HA H 1 4.046 0.018 . 1 . . . A 19 ARG HA . 18852 1 216 . 1 1 19 19 ARG HB2 H 1 1.800 0.006 . 2 . . . A 19 ARG HB2 . 18852 1 217 . 1 1 19 19 ARG HB3 H 1 1.923 0.008 . 2 . . . A 19 ARG HB3 . 18852 1 218 . 1 1 19 19 ARG HG2 H 1 1.630 0.012 . 2 . . . A 19 ARG HG2 . 18852 1 219 . 1 1 19 19 ARG HG3 H 1 1.627 0.011 . 2 . . . A 19 ARG HG3 . 18852 1 220 . 1 1 19 19 ARG HD2 H 1 3.199 0.003 . 1 . . . A 19 ARG HD2 . 18852 1 221 . 1 1 19 19 ARG HD3 H 1 3.199 0.003 . 1 . . . A 19 ARG HD3 . 18852 1 222 . 1 1 19 19 ARG C C 13 178.634 0.000 . 1 . . . A 19 ARG C . 18852 1 223 . 1 1 19 19 ARG CA C 13 59.016 0.048 . 1 . . . A 19 ARG CA . 18852 1 224 . 1 1 19 19 ARG CB C 13 29.371 0.108 . 1 . . . A 19 ARG CB . 18852 1 225 . 1 1 19 19 ARG CG C 13 28.006 0.000 . 1 . . . A 19 ARG CG . 18852 1 226 . 1 1 19 19 ARG N N 15 119.942 0.037 . 1 . . . A 19 ARG N . 18852 1 227 . 1 1 20 20 GLN H H 1 8.044 0.008 . 1 . . . A 20 GLN H . 18852 1 228 . 1 1 20 20 GLN HA H 1 3.892 0.013 . 1 . . . A 20 GLN HA . 18852 1 229 . 1 1 20 20 GLN HB2 H 1 1.938 0.016 . 2 . . . A 20 GLN HB2 . 18852 1 230 . 1 1 20 20 GLN HB3 H 1 1.917 0.017 . 2 . . . A 20 GLN HB3 . 18852 1 231 . 1 1 20 20 GLN HG2 H 1 1.906 0.009 . 2 . . . A 20 GLN HG2 . 18852 1 232 . 1 1 20 20 GLN HG3 H 1 1.909 0.011 . 2 . . . A 20 GLN HG3 . 18852 1 233 . 1 1 20 20 GLN HE21 H 1 6.317 0.010 . 1 . . . A 20 GLN HE21 . 18852 1 234 . 1 1 20 20 GLN HE22 H 1 6.469 0.006 . 1 . . . A 20 GLN HE22 . 18852 1 235 . 1 1 20 20 GLN C C 13 178.465 0.000 . 1 . . . A 20 GLN C . 18852 1 236 . 1 1 20 20 GLN CA C 13 58.170 0.044 . 1 . . . A 20 GLN CA . 18852 1 237 . 1 1 20 20 GLN CB C 13 28.113 0.075 . 1 . . . A 20 GLN CB . 18852 1 238 . 1 1 20 20 GLN CG C 13 33.168 0.027 . 1 . . . A 20 GLN CG . 18852 1 239 . 1 1 20 20 GLN N N 15 118.373 0.029 . 1 . . . A 20 GLN N . 18852 1 240 . 1 1 20 20 GLN NE2 N 15 109.598 0.033 . 1 . . . A 20 GLN NE2 . 18852 1 241 . 1 1 21 21 ARG H H 1 8.079 0.011 . 1 . . . A 21 ARG H . 18852 1 242 . 1 1 21 21 ARG HA H 1 4.034 0.013 . 1 . . . A 21 ARG HA . 18852 1 243 . 1 1 21 21 ARG HB2 H 1 1.797 0.011 . 2 . . . A 21 ARG HB2 . 18852 1 244 . 1 1 21 21 ARG HB3 H 1 1.926 0.016 . 2 . . . A 21 ARG HB3 . 18852 1 245 . 1 1 21 21 ARG HG2 H 1 1.630 0.012 . 2 . . . A 21 ARG HG2 . 18852 1 246 . 1 1 21 21 ARG HG3 H 1 1.629 0.012 . 2 . . . A 21 ARG HG3 . 18852 1 247 . 1 1 21 21 ARG HD2 H 1 3.199 0.007 . 1 . . . A 21 ARG HD2 . 18852 1 248 . 1 1 21 21 ARG HD3 H 1 3.199 0.007 . 1 . . . A 21 ARG HD3 . 18852 1 249 . 1 1 21 21 ARG C C 13 178.423 0.000 . 1 . . . A 21 ARG C . 18852 1 250 . 1 1 21 21 ARG CA C 13 58.765 0.014 . 1 . . . A 21 ARG CA . 18852 1 251 . 1 1 21 21 ARG CB C 13 29.676 0.016 . 1 . . . A 21 ARG CB . 18852 1 252 . 1 1 21 21 ARG CG C 13 27.041 0.000 . 1 . . . A 21 ARG CG . 18852 1 253 . 1 1 21 21 ARG CD C 13 43.209 0.000 . 1 . . . A 21 ARG CD . 18852 1 254 . 1 1 21 21 ARG N N 15 119.374 0.033 . 1 . . . A 21 ARG N . 18852 1 255 . 1 1 22 22 ALA H H 1 8.026 0.011 . 1 . . . A 22 ALA H . 18852 1 256 . 1 1 22 22 ALA HA H 1 4.146 0.009 . 1 . . . A 22 ALA HA . 18852 1 257 . 1 1 22 22 ALA HB1 H 1 1.476 0.018 . 1 . . . A 22 ALA HB1 . 18852 1 258 . 1 1 22 22 ALA HB2 H 1 1.476 0.018 . 1 . . . A 22 ALA HB2 . 18852 1 259 . 1 1 22 22 ALA HB3 H 1 1.476 0.018 . 1 . . . A 22 ALA HB3 . 18852 1 260 . 1 1 22 22 ALA C C 13 179.577 0.000 . 1 . . . A 22 ALA C . 18852 1 261 . 1 1 22 22 ALA CA C 13 54.267 0.041 . 1 . . . A 22 ALA CA . 18852 1 262 . 1 1 22 22 ALA CB C 13 17.831 0.053 . 1 . . . A 22 ALA CB . 18852 1 263 . 1 1 22 22 ALA N N 15 121.393 0.023 . 1 . . . A 22 ALA N . 18852 1 264 . 1 1 23 23 ALA H H 1 7.938 0.007 . 1 . . . A 23 ALA H . 18852 1 265 . 1 1 23 23 ALA HA H 1 4.158 0.011 . 1 . . . A 23 ALA HA . 18852 1 266 . 1 1 23 23 ALA HB1 H 1 1.463 0.014 . 1 . . . A 23 ALA HB1 . 18852 1 267 . 1 1 23 23 ALA HB2 H 1 1.463 0.014 . 1 . . . A 23 ALA HB2 . 18852 1 268 . 1 1 23 23 ALA HB3 H 1 1.463 0.014 . 1 . . . A 23 ALA HB3 . 18852 1 269 . 1 1 23 23 ALA C C 13 178.616 0.000 . 1 . . . A 23 ALA C . 18852 1 270 . 1 1 23 23 ALA CA C 13 53.714 0.035 . 1 . . . A 23 ALA CA . 18852 1 271 . 1 1 23 23 ALA CB C 13 18.045 0.021 . 1 . . . A 23 ALA CB . 18852 1 272 . 1 1 23 23 ALA N N 15 119.867 0.032 . 1 . . . A 23 ALA N . 18852 1 273 . 1 1 24 24 ALA H H 1 7.693 0.011 . 1 . . . A 24 ALA H . 18852 1 274 . 1 1 24 24 ALA HA H 1 4.291 0.011 . 1 . . . A 24 ALA HA . 18852 1 275 . 1 1 24 24 ALA HB1 H 1 1.472 0.014 . 1 . . . A 24 ALA HB1 . 18852 1 276 . 1 1 24 24 ALA HB2 H 1 1.472 0.014 . 1 . . . A 24 ALA HB2 . 18852 1 277 . 1 1 24 24 ALA HB3 H 1 1.472 0.014 . 1 . . . A 24 ALA HB3 . 18852 1 278 . 1 1 24 24 ALA C C 13 177.528 0.000 . 1 . . . A 24 ALA C . 18852 1 279 . 1 1 24 24 ALA CA C 13 52.706 0.049 . 1 . . . A 24 ALA CA . 18852 1 280 . 1 1 24 24 ALA CB C 13 18.591 0.030 . 1 . . . A 24 ALA CB . 18852 1 281 . 1 1 24 24 ALA N N 15 119.652 0.022 . 1 . . . A 24 ALA N . 18852 1 282 . 1 1 25 25 ALA H H 1 7.679 0.006 . 1 . . . A 25 ALA H . 18852 1 283 . 1 1 25 25 ALA HA H 1 4.329 0.014 . 1 . . . A 25 ALA HA . 18852 1 284 . 1 1 25 25 ALA HB1 H 1 1.468 0.009 . 1 . . . A 25 ALA HB1 . 18852 1 285 . 1 1 25 25 ALA HB2 H 1 1.468 0.009 . 1 . . . A 25 ALA HB2 . 18852 1 286 . 1 1 25 25 ALA HB3 H 1 1.468 0.009 . 1 . . . A 25 ALA HB3 . 18852 1 287 . 1 1 25 25 ALA C C 13 176.649 0.000 . 1 . . . A 25 ALA C . 18852 1 288 . 1 1 25 25 ALA CA C 13 52.566 0.046 . 1 . . . A 25 ALA CA . 18852 1 289 . 1 1 25 25 ALA CB C 13 18.630 0.030 . 1 . . . A 25 ALA CB . 18852 1 290 . 1 1 25 25 ALA N N 15 121.574 0.028 . 1 . . . A 25 ALA N . 18852 1 291 . 1 1 26 26 ARG H H 1 7.582 0.008 . 1 . . . A 26 ARG H . 18852 1 292 . 1 1 26 26 ARG HA H 1 4.185 0.010 . 1 . . . A 26 ARG HA . 18852 1 293 . 1 1 26 26 ARG HB2 H 1 1.777 0.010 . 2 . . . A 26 ARG HB2 . 18852 1 294 . 1 1 26 26 ARG HB3 H 1 1.895 0.011 . 2 . . . A 26 ARG HB3 . 18852 1 295 . 1 1 26 26 ARG HG2 H 1 1.661 0.011 . 2 . . . A 26 ARG HG2 . 18852 1 296 . 1 1 26 26 ARG HG3 H 1 1.662 0.011 . 2 . . . A 26 ARG HG3 . 18852 1 297 . 1 1 26 26 ARG HD2 H 1 3.216 0.011 . 2 . . . A 26 ARG HD2 . 18852 1 298 . 1 1 26 26 ARG HD3 H 1 3.212 0.006 . 2 . . . A 26 ARG HD3 . 18852 1 299 . 1 1 26 26 ARG CA C 13 57.374 0.024 . 1 . . . A 26 ARG CA . 18852 1 300 . 1 1 26 26 ARG CB C 13 31.569 0.053 . 1 . . . A 26 ARG CB . 18852 1 301 . 1 1 26 26 ARG CG C 13 26.960 0.016 . 1 . . . A 26 ARG CG . 18852 1 302 . 1 1 26 26 ARG N N 15 124.295 0.020 . 1 . . . A 26 ARG N . 18852 1 stop_ save_