################################### # 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 18851 _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' . . . 18851 1 2 '2D 1H-13C HSQC' . . . 18851 1 3 '3D HNCO' . . . 18851 1 4 '3D HNCA' . . . 18851 1 5 '3D HN(CO)CA' . . . 18851 1 6 '3D CBCA(CO)NH' . . . 18851 1 7 '3D HNCACB' . . . 18851 1 8 '3D HBHA(CO)NH' . . . 18851 1 9 '3D H(CCO)NH' . . . 18851 1 12 '3D HCCH-TOCSY' . . . 18851 1 13 '3D HNHA' . . . 18851 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 C C 13 178.406 0.000 . 1 . . . . 2 ALA C . 18851 1 2 . 1 1 2 2 ALA CA C 13 52.904 0.049 . 1 . . . . 2 ALA CA . 18851 1 3 . 1 1 2 2 ALA CB C 13 18.973 0.151 . 1 . . . . 2 ALA CB . 18851 1 4 . 1 1 3 3 MET H H 1 8.671 0.003 . 1 . . . . 3 MET H . 18851 1 5 . 1 1 3 3 MET HA H 1 4.392 0.026 . 1 . . . . 3 MET HA . 18851 1 6 . 1 1 3 3 MET HB2 H 1 1.886 0.094 . 1 . . . . 3 MET HB2 . 18851 1 7 . 1 1 3 3 MET HB3 H 1 1.886 0.094 . 1 . . . . 3 MET HB3 . 18851 1 8 . 1 1 3 3 MET HG2 H 1 2.493 0.113 . 1 . . . . 3 MET HG2 . 18851 1 9 . 1 1 3 3 MET HG3 H 1 2.541 0.078 . 1 . . . . 3 MET HG3 . 18851 1 10 . 1 1 3 3 MET C C 13 176.744 0.000 . 1 . . . . 3 MET C . 18851 1 11 . 1 1 3 3 MET CA C 13 55.966 0.103 . 1 . . . . 3 MET CA . 18851 1 12 . 1 1 3 3 MET CB C 13 32.621 0.093 . 1 . . . . 3 MET CB . 18851 1 13 . 1 1 3 3 MET CG C 13 32.243 0.093 . 1 . . . . 3 MET CG . 18851 1 14 . 1 1 3 3 MET N N 15 120.101 0.047 . 1 . . . . 3 MET N . 18851 1 15 . 1 1 4 4 ALA H H 1 8.528 0.002 . 1 . . . . 4 ALA H . 18851 1 16 . 1 1 4 4 ALA HA H 1 4.349 0.019 . 1 . . . . 4 ALA HA . 18851 1 17 . 1 1 4 4 ALA HB1 H 1 1.299 0.147 . 1 . . . . 4 ALA HB1 . 18851 1 18 . 1 1 4 4 ALA HB2 H 1 1.299 0.147 . 1 . . . . 4 ALA HB2 . 18851 1 19 . 1 1 4 4 ALA HB3 H 1 1.299 0.147 . 1 . . . . 4 ALA HB3 . 18851 1 20 . 1 1 4 4 ALA C C 13 178.759 0.000 . 1 . . . . 4 ALA C . 18851 1 21 . 1 1 4 4 ALA CA C 13 53.049 0.086 . 1 . . . . 4 ALA CA . 18851 1 22 . 1 1 4 4 ALA CB C 13 18.667 0.106 . 1 . . . . 4 ALA CB . 18851 1 23 . 1 1 4 4 ALA N N 15 125.504 0.033 . 1 . . . . 4 ALA N . 18851 1 24 . 1 1 5 5 THR H H 1 8.205 0.003 . 1 . . . . 5 THR H . 18851 1 25 . 1 1 5 5 THR HA H 1 4.243 0.023 . 1 . . . . 5 THR HA . 18851 1 26 . 1 1 5 5 THR HB H 1 4.265 0.017 . 1 . . . . 5 THR HB . 18851 1 27 . 1 1 5 5 THR HG21 H 1 1.025 0.121 . 1 . . . . 5 THR HG21 . 18851 1 28 . 1 1 5 5 THR HG22 H 1 1.025 0.121 . 1 . . . . 5 THR HG22 . 18851 1 29 . 1 1 5 5 THR HG23 H 1 1.025 0.121 . 1 . . . . 5 THR HG23 . 18851 1 30 . 1 1 5 5 THR C C 13 175.294 0.000 . 1 . . . . 5 THR C . 18851 1 31 . 1 1 5 5 THR CA C 13 62.663 0.088 . 1 . . . . 5 THR CA . 18851 1 32 . 1 1 5 5 THR CB C 13 69.660 0.109 . 1 . . . . 5 THR CB . 18851 1 33 . 1 1 5 5 THR CG2 C 13 21.692 0.203 . 1 . . . . 5 THR CG2 . 18851 1 34 . 1 1 5 5 THR N N 15 113.960 0.039 . 1 . . . . 5 THR N . 18851 1 35 . 1 1 6 6 ARG H H 1 8.490 0.002 . 1 . . . . 6 ARG H . 18851 1 36 . 1 1 6 6 ARG HA H 1 4.168 0.023 . 1 . . . . 6 ARG HA . 18851 1 37 . 1 1 6 6 ARG HB2 H 1 1.664 0.099 . 1 . . . . 6 ARG HB2 . 18851 1 38 . 1 1 6 6 ARG HB3 H 1 1.664 0.099 . 1 . . . . 6 ARG HB3 . 18851 1 39 . 1 1 6 6 ARG HG2 H 1 1.467 0.117 . 1 . . . . 6 ARG HG2 . 18851 1 40 . 1 1 6 6 ARG HG3 H 1 1.448 0.130 . 1 . . . . 6 ARG HG3 . 18851 1 41 . 1 1 6 6 ARG HD2 H 1 3.081 0.067 . 1 . . . . 6 ARG HD2 . 18851 1 42 . 1 1 6 6 ARG HD3 H 1 3.081 0.067 . 1 . . . . 6 ARG HD3 . 18851 1 43 . 1 1 6 6 ARG C C 13 177.537 0.000 . 1 . . . . 6 ARG C . 18851 1 44 . 1 1 6 6 ARG CA C 13 57.661 0.063 . 1 . . . . 6 ARG CA . 18851 1 45 . 1 1 6 6 ARG CB C 13 30.322 0.103 . 1 . . . . 6 ARG CB . 18851 1 46 . 1 1 6 6 ARG CG C 13 26.708 0.000 . 1 . . . . 6 ARG CG . 18851 1 47 . 1 1 6 6 ARG CD C 13 43.327 0.119 . 1 . . . . 6 ARG CD . 18851 1 48 . 1 1 6 6 ARG N N 15 123.265 0.037 . 1 . . . . 6 ARG N . 18851 1 49 . 1 1 7 7 GLN H H 1 8.513 0.002 . 1 . . . . 7 GLN H . 18851 1 50 . 1 1 7 7 GLN HA H 1 4.141 0.029 . 1 . . . . 7 GLN HA . 18851 1 51 . 1 1 7 7 GLN HB2 H 1 1.892 0.091 . 1 . . . . 7 GLN HB2 . 18851 1 52 . 1 1 7 7 GLN HB3 H 1 1.892 0.091 . 1 . . . . 7 GLN HB3 . 18851 1 53 . 1 1 7 7 GLN HG2 H 1 2.250 0.089 . 1 . . . . 7 GLN HG2 . 18851 1 54 . 1 1 7 7 GLN HG3 H 1 2.250 0.089 . 1 . . . . 7 GLN HG3 . 18851 1 55 . 1 1 7 7 GLN HE21 H 1 7.644 0.009 . 1 . . . . 7 GLN HE21 . 18851 1 56 . 1 1 7 7 GLN HE22 H 1 7.020 0.008 . 1 . . . . 7 GLN HE22 . 18851 1 57 . 1 1 7 7 GLN C C 13 176.695 0.000 . 1 . . . . 7 GLN C . 18851 1 58 . 1 1 7 7 GLN CA C 13 56.963 0.104 . 1 . . . . 7 GLN CA . 18851 1 59 . 1 1 7 7 GLN CB C 13 28.863 0.121 . 1 . . . . 7 GLN CB . 18851 1 60 . 1 1 7 7 GLN CG C 13 33.684 0.183 . 1 . . . . 7 GLN CG . 18851 1 61 . 1 1 7 7 GLN N N 15 120.921 0.028 . 1 . . . . 7 GLN N . 18851 1 62 . 1 1 7 7 GLN NE2 N 15 111.382 0.036 . 1 . . . . 7 GLN NE2 . 18851 1 63 . 1 1 8 8 ALA H H 1 8.344 0.002 . 1 . . . . 8 ALA H . 18851 1 64 . 1 1 8 8 ALA HA H 1 4.234 0.028 . 1 . . . . 8 ALA HA . 18851 1 65 . 1 1 8 8 ALA HB1 H 1 1.272 0.134 . 1 . . . . 8 ALA HB1 . 18851 1 66 . 1 1 8 8 ALA HB2 H 1 1.272 0.134 . 1 . . . . 8 ALA HB2 . 18851 1 67 . 1 1 8 8 ALA HB3 H 1 1.272 0.134 . 1 . . . . 8 ALA HB3 . 18851 1 68 . 1 1 8 8 ALA C C 13 179.237 0.000 . 1 . . . . 8 ALA C . 18851 1 69 . 1 1 8 8 ALA CA C 13 53.610 0.058 . 1 . . . . 8 ALA CA . 18851 1 70 . 1 1 8 8 ALA CB C 13 18.443 0.122 . 1 . . . . 8 ALA CB . 18851 1 71 . 1 1 8 8 ALA N N 15 124.478 0.035 . 1 . . . . 8 ALA N . 18851 1 72 . 1 1 9 9 ARG H H 1 8.339 0.001 . 1 . . . . 9 ARG H . 18851 1 73 . 1 1 9 9 ARG HA H 1 4.159 0.019 . 1 . . . . 9 ARG HA . 18851 1 74 . 1 1 9 9 ARG HB2 H 1 1.731 0.140 . 1 . . . . 9 ARG HB2 . 18851 1 75 . 1 1 9 9 ARG HB3 H 1 1.731 0.140 . 1 . . . . 9 ARG HB3 . 18851 1 76 . 1 1 9 9 ARG HG2 H 1 1.503 0.131 . 1 . . . . 9 ARG HG2 . 18851 1 77 . 1 1 9 9 ARG HG3 H 1 1.503 0.131 . 1 . . . . 9 ARG HG3 . 18851 1 78 . 1 1 9 9 ARG HD2 H 1 3.106 0.089 . 1 . . . . 9 ARG HD2 . 18851 1 79 . 1 1 9 9 ARG HD3 H 1 3.106 0.089 . 1 . . . . 9 ARG HD3 . 18851 1 80 . 1 1 9 9 ARG C C 13 177.663 0.000 . 1 . . . . 9 ARG C . 18851 1 81 . 1 1 9 9 ARG CA C 13 57.586 0.082 . 1 . . . . 9 ARG CA . 18851 1 82 . 1 1 9 9 ARG CB C 13 30.247 0.072 . 1 . . . . 9 ARG CB . 18851 1 83 . 1 1 9 9 ARG CG C 13 26.739 0.000 . 1 . . . . 9 ARG CG . 18851 1 84 . 1 1 9 9 ARG CD C 13 43.077 0.000 . 1 . . . . 9 ARG CD . 18851 1 85 . 1 1 9 9 ARG N N 15 120.066 0.048 . 1 . . . . 9 ARG N . 18851 1 86 . 1 1 10 10 ARG H H 1 8.377 0.000 . 1 . . . . 10 ARG H . 18851 1 87 . 1 1 10 10 ARG HA H 1 4.204 0.000 . 1 . . . . 10 ARG HA . 18851 1 88 . 1 1 10 10 ARG HB2 H 1 1.865 0.000 . 1 . . . . 10 ARG HB2 . 18851 1 89 . 1 1 10 10 ARG HB3 H 1 1.865 0.000 . 1 . . . . 10 ARG HB3 . 18851 1 90 . 1 1 10 10 ARG HG2 H 1 1.640 0.000 . 1 . . . . 10 ARG HG2 . 18851 1 91 . 1 1 10 10 ARG HG3 H 1 1.640 0.000 . 1 . . . . 10 ARG HG3 . 18851 1 92 . 1 1 10 10 ARG HD2 H 1 3.163 0.000 . 1 . . . . 10 ARG HD2 . 18851 1 93 . 1 1 10 10 ARG HD3 H 1 3.163 0.000 . 1 . . . . 10 ARG HD3 . 18851 1 94 . 1 1 10 10 ARG C C 13 177.502 0.000 . 1 . . . . 10 ARG C . 18851 1 95 . 1 1 10 10 ARG CA C 13 57.438 0.058 . 1 . . . . 10 ARG CA . 18851 1 96 . 1 1 10 10 ARG CB C 13 30.311 0.122 . 1 . . . . 10 ARG CB . 18851 1 97 . 1 1 10 10 ARG CG C 13 26.772 0.000 . 1 . . . . 10 ARG CG . 18851 1 98 . 1 1 10 10 ARG CD C 13 43.085 0.000 . 1 . . . . 10 ARG CD . 18851 1 99 . 1 1 10 10 ARG N N 15 121.650 0.040 . 1 . . . . 10 ARG N . 18851 1 100 . 1 1 11 11 ASN H H 1 8.553 0.002 . 1 . . . . 11 ASN H . 18851 1 101 . 1 1 11 11 ASN HA H 1 4.633 0.034 . 1 . . . . 11 ASN HA . 18851 1 102 . 1 1 11 11 ASN HB2 H 1 2.762 0.072 . 1 . . . . 11 ASN HB2 . 18851 1 103 . 1 1 11 11 ASN HB3 H 1 2.762 0.072 . 1 . . . . 11 ASN HB3 . 18851 1 104 . 1 1 11 11 ASN HD21 H 1 7.775 0.000 . 1 . . . . 11 ASN HD21 . 18851 1 105 . 1 1 11 11 ASN HD22 H 1 7.098 0.000 . 1 . . . . 11 ASN HD22 . 18851 1 106 . 1 1 11 11 ASN C C 13 176.216 0.000 . 1 . . . . 11 ASN C . 18851 1 107 . 1 1 11 11 ASN CB C 13 38.221 0.156 . 1 . . . . 11 ASN CB . 18851 1 108 . 1 1 11 11 ASN N N 15 119.602 0.067 . 1 . . . . 11 ASN N . 18851 1 109 . 1 1 11 11 ASN ND2 N 15 113.266 0.000 . 1 . . . . 11 ASN ND2 . 18851 1 110 . 1 1 12 12 ARG H H 1 8.324 0.003 . 1 . . . . 12 ARG H . 18851 1 111 . 1 1 12 12 ARG HA H 1 4.206 0.009 . 1 . . . . 12 ARG HA . 18851 1 112 . 1 1 12 12 ARG HB2 H 1 1.884 0.000 . 1 . . . . 12 ARG HB2 . 18851 1 113 . 1 1 12 12 ARG HB3 H 1 1.884 0.000 . 1 . . . . 12 ARG HB3 . 18851 1 114 . 1 1 12 12 ARG HG2 H 1 1.734 0.000 . 1 . . . . 12 ARG HG2 . 18851 1 115 . 1 1 12 12 ARG HG3 H 1 1.734 0.000 . 1 . . . . 12 ARG HG3 . 18851 1 116 . 1 1 12 12 ARG HD2 H 1 3.171 0.000 . 1 . . . . 12 ARG HD2 . 18851 1 117 . 1 1 12 12 ARG HD3 H 1 3.171 0.000 . 1 . . . . 12 ARG HD3 . 18851 1 118 . 1 1 12 12 ARG C C 13 177.534 0.000 . 1 . . . . 12 ARG C . 18851 1 119 . 1 1 12 12 ARG CA C 13 57.568 0.031 . 1 . . . . 12 ARG CA . 18851 1 120 . 1 1 12 12 ARG CB C 13 30.187 0.022 . 1 . . . . 12 ARG CB . 18851 1 121 . 1 1 12 12 ARG CG C 13 26.758 0.000 . 1 . . . . 12 ARG CG . 18851 1 122 . 1 1 12 12 ARG CD C 13 43.051 0.000 . 1 . . . . 12 ARG CD . 18851 1 123 . 1 1 12 12 ARG N N 15 121.578 0.040 . 1 . . . . 12 ARG N . 18851 1 124 . 1 1 13 13 ARG H H 1 8.350 0.002 . 1 . . . . 13 ARG H . 18851 1 125 . 1 1 13 13 ARG HA H 1 4.284 0.009 . 1 . . . . 13 ARG HA . 18851 1 126 . 1 1 13 13 ARG HB2 H 1 1.907 0.000 . 1 . . . . 13 ARG HB2 . 18851 1 127 . 1 1 13 13 ARG HB3 H 1 1.907 0.000 . 1 . . . . 13 ARG HB3 . 18851 1 128 . 1 1 13 13 ARG HG2 H 1 1.677 0.000 . 1 . . . . 13 ARG HG2 . 18851 1 129 . 1 1 13 13 ARG HG3 H 1 1.677 0.000 . 1 . . . . 13 ARG HG3 . 18851 1 130 . 1 1 13 13 ARG HD2 H 1 3.210 0.000 . 1 . . . . 13 ARG HD2 . 18851 1 131 . 1 1 13 13 ARG HD3 H 1 3.210 0.000 . 1 . . . . 13 ARG HD3 . 18851 1 132 . 1 1 13 13 ARG C C 13 177.682 0.000 . 1 . . . . 13 ARG C . 18851 1 133 . 1 1 13 13 ARG CA C 13 57.385 0.056 . 1 . . . . 13 ARG CA . 18851 1 134 . 1 1 13 13 ARG CB C 13 30.221 0.010 . 1 . . . . 13 ARG CB . 18851 1 135 . 1 1 13 13 ARG CG C 13 26.778 0.000 . 1 . . . . 13 ARG CG . 18851 1 136 . 1 1 13 13 ARG CD C 13 43.087 0.000 . 1 . . . . 13 ARG CD . 18851 1 137 . 1 1 13 13 ARG N N 15 121.272 0.055 . 1 . . . . 13 ARG N . 18851 1 138 . 1 1 14 14 ARG H H 1 8.377 0.002 . 1 . . . . 14 ARG H . 18851 1 139 . 1 1 14 14 ARG HA H 1 4.200 0.004 . 1 . . . . 14 ARG HA . 18851 1 140 . 1 1 14 14 ARG HB2 H 1 1.865 0.000 . 1 . . . . 14 ARG HB2 . 18851 1 141 . 1 1 14 14 ARG HB3 H 1 1.865 0.000 . 1 . . . . 14 ARG HB3 . 18851 1 142 . 1 1 14 14 ARG HG2 H 1 1.640 0.000 . 1 . . . . 14 ARG HG2 . 18851 1 143 . 1 1 14 14 ARG HG3 H 1 1.640 0.000 . 1 . . . . 14 ARG HG3 . 18851 1 144 . 1 1 14 14 ARG HD2 H 1 3.163 0.000 . 1 . . . . 14 ARG HD2 . 18851 1 145 . 1 1 14 14 ARG HD3 H 1 3.163 0.000 . 1 . . . . 14 ARG HD3 . 18851 1 146 . 1 1 14 14 ARG C C 13 177.531 0.000 . 1 . . . . 14 ARG C . 18851 1 147 . 1 1 14 14 ARG CA C 13 57.657 0.053 . 1 . . . . 14 ARG CA . 18851 1 148 . 1 1 14 14 ARG CB C 13 30.103 0.094 . 1 . . . . 14 ARG CB . 18851 1 149 . 1 1 14 14 ARG CG C 13 26.667 0.000 . 1 . . . . 14 ARG CG . 18851 1 150 . 1 1 14 14 ARG CD C 13 43.070 0.000 . 1 . . . . 14 ARG CD . 18851 1 151 . 1 1 14 14 ARG N N 15 121.697 0.067 . 1 . . . . 14 ARG N . 18851 1 152 . 1 1 15 15 ARG H H 1 8.440 0.002 . 1 . . . . 15 ARG H . 18851 1 153 . 1 1 15 15 ARG HA H 1 4.226 0.012 . 1 . . . . 15 ARG HA . 18851 1 154 . 1 1 15 15 ARG HB2 H 1 1.857 0.000 . 1 . . . . 15 ARG HB2 . 18851 1 155 . 1 1 15 15 ARG HB3 H 1 1.857 0.000 . 1 . . . . 15 ARG HB3 . 18851 1 156 . 1 1 15 15 ARG HG2 H 1 1.620 0.000 . 1 . . . . 15 ARG HG2 . 18851 1 157 . 1 1 15 15 ARG HG3 H 1 1.620 0.000 . 1 . . . . 15 ARG HG3 . 18851 1 158 . 1 1 15 15 ARG C C 13 177.499 0.000 . 1 . . . . 15 ARG C . 18851 1 159 . 1 1 15 15 ARG CA C 13 57.439 0.075 . 1 . . . . 15 ARG CA . 18851 1 160 . 1 1 15 15 ARG CB C 13 30.052 0.036 . 1 . . . . 15 ARG CB . 18851 1 161 . 1 1 15 15 ARG CG C 13 26.813 0.000 . 1 . . . . 15 ARG CG . 18851 1 162 . 1 1 15 15 ARG CD C 13 43.053 0.000 . 1 . . . . 15 ARG CD . 18851 1 163 . 1 1 15 15 ARG N N 15 120.796 0.048 . 1 . . . . 15 ARG N . 18851 1 164 . 1 1 16 16 TRP H H 1 8.292 0.003 . 1 . . . . 16 TRP H . 18851 1 165 . 1 1 16 16 TRP HA H 1 4.465 0.021 . 1 . . . . 16 TRP HA . 18851 1 166 . 1 1 16 16 TRP HB2 H 1 3.277 0.042 . 1 . . . . 16 TRP HB2 . 18851 1 167 . 1 1 16 16 TRP HB3 H 1 3.379 0.000 . 1 . . . . 16 TRP HB3 . 18851 1 168 . 1 1 16 16 TRP HD1 H 1 7.038 0.000 . 1 . . . . 16 TRP HD1 . 18851 1 169 . 1 1 16 16 TRP HE3 H 1 7.112 0.000 . 1 . . . . 16 TRP HE3 . 18851 1 170 . 1 1 16 16 TRP HZ2 H 1 7.226 0.000 . 1 . . . . 16 TRP HZ2 . 18851 1 171 . 1 1 16 16 TRP HZ3 H 1 6.964 0.000 . 1 . . . . 16 TRP HZ3 . 18851 1 172 . 1 1 16 16 TRP HH2 H 1 6.872 0.000 . 1 . . . . 16 TRP HH2 . 18851 1 173 . 1 1 16 16 TRP C C 13 177.419 0.000 . 1 . . . . 16 TRP C . 18851 1 174 . 1 1 16 16 TRP CA C 13 59.229 0.105 . 1 . . . . 16 TRP CA . 18851 1 175 . 1 1 16 16 TRP CB C 13 29.047 0.156 . 1 . . . . 16 TRP CB . 18851 1 176 . 1 1 16 16 TRP CD1 C 13 125.065 0.000 . 1 . . . . 16 TRP CD1 . 18851 1 177 . 1 1 16 16 TRP CE3 C 13 120.328 0.000 . 1 . . . . 16 TRP CE3 . 18851 1 178 . 1 1 16 16 TRP CZ2 C 13 112.274 0.000 . 1 . . . . 16 TRP CZ2 . 18851 1 179 . 1 1 16 16 TRP CZ3 C 13 122.347 0.000 . 1 . . . . 16 TRP CZ3 . 18851 1 180 . 1 1 16 16 TRP CH2 C 13 119.550 0.000 . 1 . . . . 16 TRP CH2 . 18851 1 181 . 1 1 16 16 TRP N N 15 121.773 0.064 . 1 . . . . 16 TRP N . 18851 1 182 . 1 1 17 17 ARG H H 1 8.252 0.005 . 1 . . . . 17 ARG H . 18851 1 183 . 1 1 17 17 ARG HA H 1 3.929 0.032 . 1 . . . . 17 ARG HA . 18851 1 184 . 1 1 17 17 ARG HB2 H 1 1.592 0.080 . 1 . . . . 17 ARG HB2 . 18851 1 185 . 1 1 17 17 ARG HB3 H 1 1.592 0.080 . 1 . . . . 17 ARG HB3 . 18851 1 186 . 1 1 17 17 ARG HD2 H 1 3.125 0.000 . 1 . . . . 17 ARG HD2 . 18851 1 187 . 1 1 17 17 ARG HD3 H 1 3.054 0.050 . 1 . . . . 17 ARG HD3 . 18851 1 188 . 1 1 17 17 ARG C C 13 177.626 0.000 . 1 . . . . 17 ARG C . 18851 1 189 . 1 1 17 17 ARG CA C 13 57.694 0.072 . 1 . . . . 17 ARG CA . 18851 1 190 . 1 1 17 17 ARG CB C 13 30.318 0.152 . 1 . . . . 17 ARG CB . 18851 1 191 . 1 1 17 17 ARG CG C 13 26.649 0.000 . 1 . . . . 17 ARG CG . 18851 1 192 . 1 1 17 17 ARG CD C 13 43.049 0.000 . 1 . . . . 17 ARG CD . 18851 1 193 . 1 1 17 17 ARG N N 15 121.304 0.037 . 1 . . . . 17 ARG N . 18851 1 194 . 1 1 18 18 GLU H H 1 8.275 0.003 . 1 . . . . 18 GLU H . 18851 1 195 . 1 1 18 18 GLU HA H 1 4.042 0.031 . 1 . . . . 18 GLU HA . 18851 1 196 . 1 1 18 18 GLU HB2 H 1 1.847 0.078 . 1 . . . . 18 GLU HB2 . 18851 1 197 . 1 1 18 18 GLU HB3 H 1 1.847 0.078 . 1 . . . . 18 GLU HB3 . 18851 1 198 . 1 1 18 18 GLU HG2 H 1 2.169 0.079 . 1 . . . . 18 GLU HG2 . 18851 1 199 . 1 1 18 18 GLU HG3 H 1 2.157 0.083 . 1 . . . . 18 GLU HG3 . 18851 1 200 . 1 1 18 18 GLU C C 13 177.806 0.000 . 1 . . . . 18 GLU C . 18851 1 201 . 1 1 18 18 GLU CA C 13 57.663 0.085 . 1 . . . . 18 GLU CA . 18851 1 202 . 1 1 18 18 GLU CB C 13 29.609 0.130 . 1 . . . . 18 GLU CB . 18851 1 203 . 1 1 18 18 GLU CG C 13 36.279 0.179 . 1 . . . . 18 GLU CG . 18851 1 204 . 1 1 18 18 GLU N N 15 120.426 0.028 . 1 . . . . 18 GLU N . 18851 1 205 . 1 1 19 19 ARG H H 1 8.198 0.002 . 1 . . . . 19 ARG H . 18851 1 206 . 1 1 19 19 ARG HA H 1 4.180 0.014 . 1 . . . . 19 ARG HA . 18851 1 207 . 1 1 19 19 ARG HB2 H 1 1.836 0.000 . 1 . . . . 19 ARG HB2 . 18851 1 208 . 1 1 19 19 ARG HB3 H 1 1.836 0.000 . 1 . . . . 19 ARG HB3 . 18851 1 209 . 1 1 19 19 ARG HG2 H 1 1.621 0.000 . 1 . . . . 19 ARG HG2 . 18851 1 210 . 1 1 19 19 ARG HG3 H 1 1.621 0.000 . 1 . . . . 19 ARG HG3 . 18851 1 211 . 1 1 19 19 ARG HD2 H 1 3.164 0.000 . 1 . . . . 19 ARG HD2 . 18851 1 212 . 1 1 19 19 ARG HD3 H 1 3.164 0.000 . 1 . . . . 19 ARG HD3 . 18851 1 213 . 1 1 19 19 ARG C C 13 177.528 0.000 . 1 . . . . 19 ARG C . 18851 1 214 . 1 1 19 19 ARG CA C 13 57.372 0.076 . 1 . . . . 19 ARG CA . 18851 1 215 . 1 1 19 19 ARG CB C 13 30.113 0.075 . 1 . . . . 19 ARG CB . 18851 1 216 . 1 1 19 19 ARG CG C 13 26.868 0.000 . 1 . . . . 19 ARG CG . 18851 1 217 . 1 1 19 19 ARG CD C 13 43.082 0.000 . 1 . . . . 19 ARG CD . 18851 1 218 . 1 1 19 19 ARG N N 15 121.100 0.036 . 1 . . . . 19 ARG N . 18851 1 219 . 1 1 20 20 GLN H H 1 8.243 0.002 . 1 . . . . 20 GLN H . 18851 1 220 . 1 1 20 20 GLN HA H 1 4.081 0.026 . 1 . . . . 20 GLN HA . 18851 1 221 . 1 1 20 20 GLN HB2 H 1 1.786 0.084 . 1 . . . . 20 GLN HB2 . 18851 1 222 . 1 1 20 20 GLN HB3 H 1 1.743 0.102 . 1 . . . . 20 GLN HB3 . 18851 1 223 . 1 1 20 20 GLN HG2 H 1 1.952 0.089 . 1 . . . . 20 GLN HG2 . 18851 1 224 . 1 1 20 20 GLN HG3 H 1 1.952 0.089 . 1 . . . . 20 GLN HG3 . 18851 1 225 . 1 1 20 20 GLN HE21 H 1 7.321 0.000 . 1 . . . . 20 GLN HE21 . 18851 1 226 . 1 1 20 20 GLN HE22 H 1 6.850 0.000 . 1 . . . . 20 GLN HE22 . 18851 1 227 . 1 1 20 20 GLN C C 13 177.040 0.000 . 1 . . . . 20 GLN C . 18851 1 228 . 1 1 20 20 GLN CA C 13 56.564 0.087 . 1 . . . . 20 GLN CA . 18851 1 229 . 1 1 20 20 GLN CB C 13 28.786 0.119 . 1 . . . . 20 GLN CB . 18851 1 230 . 1 1 20 20 GLN CG C 13 33.392 0.164 . 1 . . . . 20 GLN CG . 18851 1 231 . 1 1 20 20 GLN N N 15 120.468 0.040 . 1 . . . . 20 GLN N . 18851 1 232 . 1 1 20 20 GLN NE2 N 15 112.948 0.000 . 1 . . . . 20 GLN NE2 . 18851 1 233 . 1 1 21 21 ARG H H 1 8.255 0.003 . 1 . . . . 21 ARG H . 18851 1 234 . 1 1 21 21 ARG HA H 1 4.199 0.002 . 1 . . . . 21 ARG HA . 18851 1 235 . 1 1 21 21 ARG HB2 H 1 1.823 0.000 . 1 . . . . 21 ARG HB2 . 18851 1 236 . 1 1 21 21 ARG HB3 H 1 1.823 0.000 . 1 . . . . 21 ARG HB3 . 18851 1 237 . 1 1 21 21 ARG HG2 H 1 1.687 0.000 . 1 . . . . 21 ARG HG2 . 18851 1 238 . 1 1 21 21 ARG HG3 H 1 1.687 0.000 . 1 . . . . 21 ARG HG3 . 18851 1 239 . 1 1 21 21 ARG HD2 H 1 3.196 0.000 . 1 . . . . 21 ARG HD2 . 18851 1 240 . 1 1 21 21 ARG HD3 H 1 3.196 0.000 . 1 . . . . 21 ARG HD3 . 18851 1 241 . 1 1 21 21 ARG C C 13 176.990 0.000 . 1 . . . . 21 ARG C . 18851 1 242 . 1 1 21 21 ARG CA C 13 56.890 0.088 . 1 . . . . 21 ARG CA . 18851 1 243 . 1 1 21 21 ARG CB C 13 30.404 0.060 . 1 . . . . 21 ARG CB . 18851 1 244 . 1 1 21 21 ARG CG C 13 26.523 0.000 . 1 . . . . 21 ARG CG . 18851 1 245 . 1 1 21 21 ARG CD C 13 42.968 0.000 . 1 . . . . 21 ARG CD . 18851 1 246 . 1 1 21 21 ARG N N 15 121.778 0.047 . 1 . . . . 21 ARG N . 18851 1 247 . 1 1 22 22 ALA H H 1 8.263 0.001 . 1 . . . . 22 ALA H . 18851 1 248 . 1 1 22 22 ALA HA H 1 4.211 0.030 . 1 . . . . 22 ALA HA . 18851 1 249 . 1 1 22 22 ALA HB1 H 1 1.222 0.137 . 1 . . . . 22 ALA HB1 . 18851 1 250 . 1 1 22 22 ALA HB2 H 1 1.222 0.137 . 1 . . . . 22 ALA HB2 . 18851 1 251 . 1 1 22 22 ALA HB3 H 1 1.222 0.137 . 1 . . . . 22 ALA HB3 . 18851 1 252 . 1 1 22 22 ALA C C 13 178.179 0.000 . 1 . . . . 22 ALA C . 18851 1 253 . 1 1 22 22 ALA CA C 13 52.882 0.064 . 1 . . . . 22 ALA CA . 18851 1 254 . 1 1 22 22 ALA CB C 13 18.646 0.201 . 1 . . . . 22 ALA CB . 18851 1 255 . 1 1 22 22 ALA N N 15 124.295 0.033 . 1 . . . . 22 ALA N . 18851 1 256 . 1 1 23 23 ALA H H 1 8.174 0.002 . 1 . . . . 23 ALA H . 18851 1 257 . 1 1 23 23 ALA HA H 1 4.239 0.010 . 1 . . . . 23 ALA HA . 18851 1 258 . 1 1 23 23 ALA HB1 H 1 1.258 0.147 . 1 . . . . 23 ALA HB1 . 18851 1 259 . 1 1 23 23 ALA HB2 H 1 1.258 0.147 . 1 . . . . 23 ALA HB2 . 18851 1 260 . 1 1 23 23 ALA HB3 H 1 1.258 0.147 . 1 . . . . 23 ALA HB3 . 18851 1 261 . 1 1 23 23 ALA C C 13 177.849 0.000 . 1 . . . . 23 ALA C . 18851 1 262 . 1 1 23 23 ALA CA C 13 52.652 0.090 . 1 . . . . 23 ALA CA . 18851 1 263 . 1 1 23 23 ALA CB C 13 18.641 0.113 . 1 . . . . 23 ALA CB . 18851 1 264 . 1 1 23 23 ALA N N 15 122.589 0.038 . 1 . . . . 23 ALA N . 18851 1 265 . 1 1 24 24 ALA H H 1 8.101 0.001 . 1 . . . . 24 ALA H . 18851 1 266 . 1 1 24 24 ALA HA H 1 4.280 0.006 . 1 . . . . 24 ALA HA . 18851 1 267 . 1 1 24 24 ALA HB1 H 1 1.294 0.121 . 1 . . . . 24 ALA HB1 . 18851 1 268 . 1 1 24 24 ALA HB2 H 1 1.294 0.121 . 1 . . . . 24 ALA HB2 . 18851 1 269 . 1 1 24 24 ALA HB3 H 1 1.294 0.121 . 1 . . . . 24 ALA HB3 . 18851 1 270 . 1 1 24 24 ALA C C 13 177.453 0.000 . 1 . . . . 24 ALA C . 18851 1 271 . 1 1 24 24 ALA CA C 13 52.257 0.031 . 1 . . . . 24 ALA CA . 18851 1 272 . 1 1 24 24 ALA CB C 13 18.899 0.101 . 1 . . . . 24 ALA CB . 18851 1 273 . 1 1 24 24 ALA N N 15 122.410 0.034 . 1 . . . . 24 ALA N . 18851 1 274 . 1 1 25 25 ALA H H 1 8.169 0.001 . 1 . . . . 25 ALA H . 18851 1 275 . 1 1 25 25 ALA HA H 1 4.316 0.001 . 1 . . . . 25 ALA HA . 18851 1 276 . 1 1 25 25 ALA HB1 H 1 1.413 0.000 . 1 . . . . 25 ALA HB1 . 18851 1 277 . 1 1 25 25 ALA HB2 H 1 1.413 0.000 . 1 . . . . 25 ALA HB2 . 18851 1 278 . 1 1 25 25 ALA HB3 H 1 1.413 0.000 . 1 . . . . 25 ALA HB3 . 18851 1 279 . 1 1 25 25 ALA C C 13 176.875 0.000 . 1 . . . . 25 ALA C . 18851 1 280 . 1 1 25 25 ALA CA C 13 52.334 0.049 . 1 . . . . 25 ALA CA . 18851 1 281 . 1 1 25 25 ALA CB C 13 18.891 0.114 . 1 . . . . 25 ALA CB . 18851 1 282 . 1 1 25 25 ALA N N 15 123.688 0.028 . 1 . . . . 25 ALA N . 18851 1 283 . 1 1 26 26 ARG H H 1 7.955 0.003 . 1 . . . . 26 ARG H . 18851 1 284 . 1 1 26 26 ARG HA H 1 4.157 0.004 . 1 . . . . 26 ARG HA . 18851 1 285 . 1 1 26 26 ARG HB2 H 1 1.808 0.000 . 1 . . . . 26 ARG HB2 . 18851 1 286 . 1 1 26 26 ARG HB3 H 1 1.808 0.000 . 1 . . . . 26 ARG HB3 . 18851 1 287 . 1 1 26 26 ARG HG2 H 1 1.690 0.000 . 1 . . . . 26 ARG HG2 . 18851 1 288 . 1 1 26 26 ARG HG3 H 1 1.690 0.000 . 1 . . . . 26 ARG HG3 . 18851 1 289 . 1 1 26 26 ARG HD2 H 1 3.208 0.000 . 1 . . . . 26 ARG HD2 . 18851 1 290 . 1 1 26 26 ARG HD3 H 1 3.208 0.000 . 1 . . . . 26 ARG HD3 . 18851 1 291 . 1 1 26 26 ARG CA C 13 57.299 0.017 . 1 . . . . 26 ARG CA . 18851 1 292 . 1 1 26 26 ARG CB C 13 31.155 0.000 . 1 . . . . 26 ARG CB . 18851 1 293 . 1 1 26 26 ARG N N 15 125.581 0.043 . 1 . . . . 26 ARG N . 18851 1 stop_ save_