################################### # 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 50487 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Orn-hECP30_5HD _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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-1H COSY' . . . 50487 1 3 '2D 1H-1H TOCSY' . . . 50487 1 4 '2D 1H-1H NOESY' . . . 50487 1 5 '2D 1H-13C HSQC aliphatic' . . . 50487 1 6 '2D 1H-13C HSQC aromatic' . . . 50487 1 8 '2D 1H-1H TOCSY' . . . 50487 1 10 '2D 1H-13C HSQC aliphatic' . . . 50487 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 $software_1 . . 50487 1 2 $software_2 . . 50487 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 1 1 ORN HA H 1 4.404 0.003 . 1 . . . . . 1 ORN HA . 50487 1 2 . 1 . 1 1 1 ORN HB2 H 1 1.956 0.001 . 2 . . . . . 1 ORN HB2 . 50487 1 3 . 1 . 1 1 1 ORN HB3 H 1 1.956 0.001 . 2 . . . . . 1 ORN HB3 . 50487 1 4 . 1 . 1 1 1 ORN HG2 H 1 1.748 0.002 . 2 . . . . . 1 ORN HG2 . 50487 1 5 . 1 . 1 1 1 ORN HG3 H 1 1.791 0.003 . 2 . . . . . 1 ORN HG3 . 50487 1 6 . 1 . 1 1 1 ORN HD2 H 1 3.033 0.004 . 2 . . . . . 1 ORN HD2 . 50487 1 7 . 1 . 1 1 1 ORN HD3 H 1 3.033 0.004 . 2 . . . . . 1 ORN HD3 . 50487 1 8 . 1 . 1 1 1 ORN CA C 13 53.930 0.097 . 1 . . . . . 1 ORN CA . 50487 1 9 . 1 . 1 1 1 ORN CB C 13 29.625 0.000 . 1 . . . . . 1 ORN CB . 50487 1 10 . 1 . 1 1 1 ORN CG C 13 24.809 0.002 . 1 . . . . . 1 ORN CG . 50487 1 11 . 1 . 1 2 2 PRO HA H 1 4.468 0.003 . 1 . . . . . 2 PRO HA . 50487 1 12 . 1 . 1 2 2 PRO HB2 H 1 1.833 0.002 . 2 . . . . . 2 PRO HB2 . 50487 1 13 . 1 . 1 2 2 PRO HB3 H 1 2.303 0.001 . 2 . . . . . 2 PRO HB3 . 50487 1 14 . 1 . 1 2 2 PRO HG2 H 1 1.991 0.003 . 2 . . . . . 2 PRO HG2 . 50487 1 15 . 1 . 1 2 2 PRO HG3 H 1 1.991 0.003 . 2 . . . . . 2 PRO HG3 . 50487 1 16 . 1 . 1 2 2 PRO HD2 H 1 3.586 0.003 . 2 . . . . . 2 PRO HD2 . 50487 1 17 . 1 . 1 2 2 PRO HD3 H 1 3.741 0.002 . 2 . . . . . 2 PRO HD3 . 50487 1 18 . 1 . 1 2 2 PRO CA C 13 62.989 0.031 . 1 . . . . . 2 PRO CA . 50487 1 19 . 1 . 1 2 2 PRO CB C 13 32.251 0.011 . 1 . . . . . 2 PRO CB . 50487 1 20 . 1 . 1 2 2 PRO CG C 13 27.410 0.000 . 1 . . . . . 2 PRO CG . 50487 1 21 . 1 . 1 2 2 PRO CD C 13 50.708 0.011 . 1 . . . . . 2 PRO CD . 50487 1 22 . 1 . 1 3 3 PHE H H 1 8.673 0.001 . 1 . . . . . 3 PHE H . 50487 1 23 . 1 . 1 3 3 PHE HA H 1 4.733 0.006 . 1 . . . . . 3 PHE HA . 50487 1 24 . 1 . 1 3 3 PHE HB2 H 1 2.976 0.002 . 2 . . . . . 3 PHE HB2 . 50487 1 25 . 1 . 1 3 3 PHE HB3 H 1 3.108 0.002 . 2 . . . . . 3 PHE HB3 . 50487 1 26 . 1 . 1 3 3 PHE HD1 H 1 7.178 0.001 . 1 . . . . . 3 PHE HD1 . 50487 1 27 . 1 . 1 3 3 PHE HD2 H 1 7.178 0.001 . 1 . . . . . 3 PHE HD2 . 50487 1 28 . 1 . 1 3 3 PHE HE1 H 1 7.329 0.003 . 1 . . . . . 3 PHE HE1 . 50487 1 29 . 1 . 1 3 3 PHE HE2 H 1 7.329 0.003 . 1 . . . . . 3 PHE HE2 . 50487 1 30 . 1 . 1 3 3 PHE HZ H 1 7.285 0.000 . 1 . . . . . 3 PHE HZ . 50487 1 31 . 1 . 1 3 3 PHE CA C 13 57.638 0.000 . 1 . . . . . 3 PHE CA . 50487 1 32 . 1 . 1 3 3 PHE CB C 13 39.640 0.008 . 1 . . . . . 3 PHE CB . 50487 1 33 . 1 . 1 3 3 PHE CD1 C 13 131.622 0.000 . 1 . . . . . 3 PHE CD1 . 50487 1 34 . 1 . 1 3 3 PHE CD2 C 13 131.622 0.000 . 1 . . . . . 3 PHE CD2 . 50487 1 35 . 1 . 1 3 3 PHE CE1 C 13 131.569 0.000 . 1 . . . . . 3 PHE CE1 . 50487 1 36 . 1 . 1 3 3 PHE CE2 C 13 131.569 0.000 . 1 . . . . . 3 PHE CE2 . 50487 1 37 . 1 . 1 3 3 PHE CZ C 13 129.904 0.000 . 1 . . . . . 3 PHE CZ . 50487 1 38 . 1 . 1 4 4 THR H H 1 8.394 0.004 . 1 . . . . . 4 THR H . 50487 1 39 . 1 . 1 4 4 THR HA H 1 4.347 0.004 . 1 . . . . . 4 THR HA . 50487 1 40 . 1 . 1 4 4 THR HB H 1 4.318 0.001 . 1 . . . . . 4 THR HB . 50487 1 41 . 1 . 1 4 4 THR HG21 H 1 1.221 0.001 . 1 . . . . . 4 THR QG2 . 50487 1 42 . 1 . 1 4 4 THR HG22 H 1 1.221 0.001 . 1 . . . . . 4 THR QG2 . 50487 1 43 . 1 . 1 4 4 THR HG23 H 1 1.221 0.001 . 1 . . . . . 4 THR QG2 . 50487 1 44 . 1 . 1 4 4 THR CA C 13 61.133 0.074 . 1 . . . . . 4 THR CA . 50487 1 45 . 1 . 1 4 4 THR CB C 13 70.514 0.057 . 1 . . . . . 4 THR CB . 50487 1 46 . 1 . 1 4 4 THR CG2 C 13 21.592 0.000 . 1 . . . . . 4 THR CG2 . 50487 1 47 . 1 . 1 5 5 ORN H H 1 8.706 0.001 . 1 . . . . . 5 ORN H . 50487 1 48 . 1 . 1 5 5 ORN HA H 1 4.220 0.003 . 1 . . . . . 5 ORN HA . 50487 1 49 . 1 . 1 5 5 ORN HB2 H 1 1.822 0.004 . 2 . . . . . 5 ORN HB2 . 50487 1 50 . 1 . 1 5 5 ORN HB3 H 1 1.859 0.004 . 2 . . . . . 5 ORN HB3 . 50487 1 51 . 1 . 1 5 5 ORN HG2 H 1 1.749 0.004 . 2 . . . . . 5 ORN HG2 . 50487 1 52 . 1 . 1 5 5 ORN HG3 H 1 1.749 0.004 . 2 . . . . . 5 ORN HG3 . 50487 1 53 . 1 . 1 5 5 ORN HD2 H 1 3.021 0.002 . 2 . . . . . 5 ORN HD2 . 50487 1 54 . 1 . 1 5 5 ORN HD3 H 1 3.021 0.002 . 2 . . . . . 5 ORN HD3 . 50487 1 55 . 1 . 1 5 5 ORN CA C 13 57.365 0.038 . 1 . . . . . 5 ORN CA . 50487 1 56 . 1 . 1 5 5 ORN CB C 13 30.289 0.004 . 1 . . . . . 5 ORN CB . 50487 1 57 . 1 . 1 5 5 ORN CG C 13 26.143 0.000 . 1 . . . . . 5 ORN CG . 50487 1 58 . 1 . 1 5 5 ORN CD C 13 41.772 0.000 . 1 . . . . . 5 ORN CD . 50487 1 59 . 1 . 1 6 6 ALA H H 1 8.577 0.001 . 1 . . . . . 6 ALA H . 50487 1 60 . 1 . 1 6 6 ALA HA H 1 4.246 0.002 . 1 . . . . . 6 ALA HA . 50487 1 61 . 1 . 1 6 6 ALA HB1 H 1 1.367 0.005 . 1 . . . . . 6 ALA HB# . 50487 1 62 . 1 . 1 6 6 ALA HB2 H 1 1.367 0.005 . 1 . . . . . 6 ALA HB# . 50487 1 63 . 1 . 1 6 6 ALA HB3 H 1 1.367 0.005 . 1 . . . . . 6 ALA HB# . 50487 1 64 . 1 . 1 6 6 ALA CA C 13 53.490 0.050 . 1 . . . . . 6 ALA CA . 50487 1 65 . 1 . 1 6 6 ALA CB C 13 18.811 0.000 . 1 . . . . . 6 ALA CB . 50487 1 66 . 1 . 1 7 7 GLN H H 1 8.281 0.002 . 1 . . . . . 7 GLN H . 50487 1 67 . 1 . 1 7 7 GLN HA H 1 4.143 0.004 . 1 . . . . . 7 GLN HA . 50487 1 68 . 1 . 1 7 7 GLN HB2 H 1 1.837 0.003 . 2 . . . . . 7 GLN HB2 . 50487 1 69 . 1 . 1 7 7 GLN HB3 H 1 2.038 0.002 . 2 . . . . . 7 GLN HB3 . 50487 1 70 . 1 . 1 7 7 GLN HG2 H 1 2.270 0.005 . 2 . . . . . 7 GLN HG2 . 50487 1 71 . 1 . 1 7 7 GLN HG3 H 1 2.270 0.005 . 2 . . . . . 7 GLN HG3 . 50487 1 72 . 1 . 1 7 7 GLN HE21 H 1 6.963 0.000 . 2 . . . . . 7 GLN HE21 . 50487 1 73 . 1 . 1 7 7 GLN HE22 H 1 7.600 0.001 . 2 . . . . . 7 GLN HE22 . 50487 1 74 . 1 . 1 7 7 GLN CA C 13 56.799 0.040 . 1 . . . . . 7 GLN CA . 50487 1 75 . 1 . 1 7 7 GLN CB C 13 29.252 0.004 . 1 . . . . . 7 GLN CB . 50487 1 76 . 1 . 1 7 7 GLN CG C 13 34.059 0.000 . 1 . . . . . 7 GLN CG . 50487 1 77 . 1 . 1 8 8 TRP H H 1 8.400 0.001 . 1 . . . . . 8 TRP H . 50487 1 78 . 1 . 1 8 8 TRP HA H 1 4.471 0.005 . 1 . . . . . 8 TRP HA . 50487 1 79 . 1 . 1 8 8 TRP HB2 H 1 3.230 0.002 . 2 . . . . . 8 TRP HB2 . 50487 1 80 . 1 . 1 8 8 TRP HB3 H 1 3.230 0.002 . 2 . . . . . 8 TRP HB3 . 50487 1 81 . 1 . 1 8 8 TRP HD1 H 1 7.126 0.005 . 1 . . . . . 8 TRP HD1 . 50487 1 82 . 1 . 1 8 8 TRP HE1 H 1 10.163 0.000 . 1 . . . . . 8 TRP HE1 . 50487 1 83 . 1 . 1 8 8 TRP HE3 H 1 7.441 0.003 . 1 . . . . . 8 TRP HE3 . 50487 1 84 . 1 . 1 8 8 TRP HZ2 H 1 7.459 0.003 . 1 . . . . . 8 TRP HZ2 . 50487 1 85 . 1 . 1 8 8 TRP HZ3 H 1 7.115 0.002 . 1 . . . . . 8 TRP HZ3 . 50487 1 86 . 1 . 1 8 8 TRP HH2 H 1 7.220 0.003 . 1 . . . . . 8 TRP HH2 . 50487 1 87 . 1 . 1 8 8 TRP CA C 13 58.539 0.063 . 1 . . . . . 8 TRP CA . 50487 1 88 . 1 . 1 8 8 TRP CB C 13 29.750 0.000 . 1 . . . . . 8 TRP CB . 50487 1 89 . 1 . 1 8 8 TRP CD1 C 13 127.279 0.000 . 1 . . . . . 8 TRP CD1 . 50487 1 90 . 1 . 1 8 8 TRP CE3 C 13 120.779 0.000 . 1 . . . . . 8 TRP CE3 . 50487 1 91 . 1 . 1 8 8 TRP CZ2 C 13 114.731 0.000 . 1 . . . . . 8 TRP CZ2 . 50487 1 92 . 1 . 1 8 8 TRP CZ3 C 13 122.077 0.000 . 1 . . . . . 8 TRP CZ3 . 50487 1 93 . 1 . 1 8 8 TRP CH2 C 13 124.727 0.000 . 1 . . . . . 8 TRP CH2 . 50487 1 94 . 1 . 1 9 9 PHE H H 1 8.018 0.001 . 1 . . . . . 9 PHE H . 50487 1 95 . 1 . 1 9 9 PHE HA H 1 4.294 0.003 . 1 . . . . . 9 PHE HA . 50487 1 96 . 1 . 1 9 9 PHE HB2 H 1 2.946 0.004 . 2 . . . . . 9 PHE HB2 . 50487 1 97 . 1 . 1 9 9 PHE HB3 H 1 3.020 0.005 . 2 . . . . . 9 PHE HB3 . 50487 1 98 . 1 . 1 9 9 PHE HD1 H 1 7.179 0.003 . 1 . . . . . 9 PHE HD1 . 50487 1 99 . 1 . 1 9 9 PHE HD2 H 1 7.179 0.003 . 1 . . . . . 9 PHE HD2 . 50487 1 100 . 1 . 1 9 9 PHE HE1 H 1 7.278 0.001 . 1 . . . . . 9 PHE HE1 . 50487 1 101 . 1 . 1 9 9 PHE HE2 H 1 7.278 0.001 . 1 . . . . . 9 PHE HE2 . 50487 1 102 . 1 . 1 9 9 PHE HZ H 1 7.198 0.000 . 1 . . . . . 9 PHE HZ . 50487 1 103 . 1 . 1 9 9 PHE CA C 13 58.695 0.031 . 1 . . . . . 9 PHE CA . 50487 1 104 . 1 . 1 9 9 PHE CB C 13 39.754 0.008 . 1 . . . . . 9 PHE CB . 50487 1 105 . 1 . 1 9 9 PHE CD1 C 13 131.999 0.000 . 1 . . . . . 9 PHE CD1 . 50487 1 106 . 1 . 1 9 9 PHE CD2 C 13 131.999 0.000 . 1 . . . . . 9 PHE CD2 . 50487 1 107 . 1 . 1 9 9 PHE CE1 C 13 131.390 0.000 . 1 . . . . . 9 PHE CE1 . 50487 1 108 . 1 . 1 9 9 PHE CE2 C 13 131.390 0.000 . 1 . . . . . 9 PHE CE2 . 50487 1 109 . 1 . 1 9 9 PHE CZ C 13 129.857 0.000 . 1 . . . . . 9 PHE CZ . 50487 1 110 . 1 . 1 10 10 ALA H H 1 7.982 0.000 . 1 . . . . . 10 ALA H . 50487 1 111 . 1 . 1 10 10 ALA HA H 1 4.105 0.005 . 1 . . . . . 10 ALA HA . 50487 1 112 . 1 . 1 10 10 ALA HB1 H 1 1.392 0.003 . 1 . . . . . 10 ALA HB# . 50487 1 113 . 1 . 1 10 10 ALA HB2 H 1 1.392 0.003 . 1 . . . . . 10 ALA HB# . 50487 1 114 . 1 . 1 10 10 ALA HB3 H 1 1.392 0.003 . 1 . . . . . 10 ALA HB# . 50487 1 115 . 1 . 1 10 10 ALA CA C 13 53.189 0.046 . 1 . . . . . 10 ALA CA . 50487 1 116 . 1 . 1 10 10 ALA CB C 13 18.788 0.000 . 1 . . . . . 10 ALA CB . 50487 1 117 . 1 . 1 11 11 ILE H H 1 7.941 0.001 . 1 . . . . . 11 ILE H . 50487 1 118 . 1 . 1 11 11 ILE HA H 1 3.962 0.001 . 1 . . . . . 11 ILE HA . 50487 1 119 . 1 . 1 11 11 ILE HB H 1 1.778 0.001 . 1 . . . . . 11 ILE HB . 50487 1 120 . 1 . 1 11 11 ILE HG12 H 1 1.141 0.003 . 2 . . . . . 11 ILE HG12 . 50487 1 121 . 1 . 1 11 11 ILE HG13 H 1 1.444 0.003 . 2 . . . . . 11 ILE HG13 . 50487 1 122 . 1 . 1 11 11 ILE HG21 H 1 0.805 0.002 . 1 . . . . . 11 ILE QG2 . 50487 1 123 . 1 . 1 11 11 ILE HG22 H 1 0.805 0.002 . 1 . . . . . 11 ILE QG2 . 50487 1 124 . 1 . 1 11 11 ILE HG23 H 1 0.805 0.002 . 1 . . . . . 11 ILE QG2 . 50487 1 125 . 1 . 1 11 11 ILE HD11 H 1 0.736 0.002 . 1 . . . . . 11 ILE QD1 . 50487 1 126 . 1 . 1 11 11 ILE HD12 H 1 0.736 0.002 . 1 . . . . . 11 ILE QD1 . 50487 1 127 . 1 . 1 11 11 ILE HD13 H 1 0.736 0.002 . 1 . . . . . 11 ILE QD1 . 50487 1 128 . 1 . 1 11 11 ILE CA C 13 61.944 0.047 . 1 . . . . . 11 ILE CA . 50487 1 129 . 1 . 1 11 11 ILE CB C 13 38.631 0.000 . 1 . . . . . 11 ILE CB . 50487 1 130 . 1 . 1 11 11 ILE CG1 C 13 27.951 0.017 . 1 . . . . . 11 ILE CG1 . 50487 1 131 . 1 . 1 11 11 ILE CG2 C 13 17.330 0.000 . 1 . . . . . 11 ILE CG2 . 50487 1 132 . 1 . 1 11 11 ILE CD1 C 13 13.125 0.000 . 1 . . . . . 11 ILE CD1 . 50487 1 133 . 1 . 1 12 12 GLN H H 1 8.187 0.005 . 1 . . . . . 12 GLN H . 50487 1 134 . 1 . 1 12 12 GLN HA H 1 4.129 0.005 . 1 . . . . . 12 GLN HA . 50487 1 135 . 1 . 1 12 12 GLN HB2 H 1 1.804 0.008 . 2 . . . . . 12 GLN HB2 . 50487 1 136 . 1 . 1 12 12 GLN HB3 H 1 1.885 0.003 . 2 . . . . . 12 GLN HB3 . 50487 1 137 . 1 . 1 12 12 GLN HG2 H 1 2.139 0.002 . 2 . . . . . 12 GLN HG2 . 50487 1 138 . 1 . 1 12 12 GLN HG3 H 1 2.139 0.002 . 2 . . . . . 12 GLN HG3 . 50487 1 139 . 1 . 1 12 12 GLN HE21 H 1 6.831 0.001 . 2 . . . . . 12 GLN HE21 . 50487 1 140 . 1 . 1 12 12 GLN HE22 H 1 7.266 0.001 . 2 . . . . . 12 GLN HE22 . 50487 1 141 . 1 . 1 12 12 GLN CA C 13 55.791 0.050 . 1 . . . . . 12 GLN CA . 50487 1 142 . 1 . 1 12 12 GLN CB C 13 29.328 0.011 . 1 . . . . . 12 GLN CB . 50487 1 143 . 1 . 1 12 12 GLN CG C 13 33.654 0.000 . 1 . . . . . 12 GLN CG . 50487 1 144 . 1 . 1 13 13 HIS H H 1 8.397 0.003 . 1 . . . . . 13 HIS H . 50487 1 145 . 1 . 1 13 13 HIS HA H 1 4.608 0.005 . 1 . . . . . 13 HIS HA . 50487 1 146 . 1 . 1 13 13 HIS HB2 H 1 2.988 0.004 . 2 . . . . . 13 HIS HB2 . 50487 1 147 . 1 . 1 13 13 HIS HB3 H 1 3.193 0.001 . 2 . . . . . 13 HIS HB3 . 50487 1 148 . 1 . 1 13 13 HIS HD2 H 1 7.145 0.001 . 1 . . . . . 13 HIS HD2 . 50487 1 149 . 1 . 1 13 13 HIS HE1 H 1 8.429 0.001 . 1 . . . . . 13 HIS HE1 . 50487 1 150 . 1 . 1 13 13 HIS CA C 13 55.393 0.000 . 1 . . . . . 13 HIS CA . 50487 1 151 . 1 . 1 13 13 HIS CB C 13 28.785 0.006 . 1 . . . . . 13 HIS CB . 50487 1 152 . 1 . 1 13 13 HIS CD2 C 13 120.059 0.000 . 1 . . . . . 13 HIS CD2 . 50487 1 153 . 1 . 1 13 13 HIS CE1 C 13 136.236 0.000 . 1 . . . . . 13 HIS CE1 . 50487 1 154 . 1 . 1 14 14 ILE H H 1 8.231 0.002 . 1 . . . . . 14 ILE H . 50487 1 155 . 1 . 1 14 14 ILE HA H 1 4.174 0.002 . 1 . . . . . 14 ILE HA . 50487 1 156 . 1 . 1 14 14 ILE HB H 1 1.795 0.001 . 1 . . . . . 14 ILE HB . 50487 1 157 . 1 . 1 14 14 ILE HG12 H 1 1.140 0.004 . 2 . . . . . 14 ILE HG12 . 50487 1 158 . 1 . 1 14 14 ILE HG13 H 1 1.453 0.006 . 2 . . . . . 14 ILE HG13 . 50487 1 159 . 1 . 1 14 14 ILE HG21 H 1 0.868 0.003 . 1 . . . . . 14 ILE QG2 . 50487 1 160 . 1 . 1 14 14 ILE HG22 H 1 0.868 0.003 . 1 . . . . . 14 ILE QG2 . 50487 1 161 . 1 . 1 14 14 ILE HG23 H 1 0.868 0.003 . 1 . . . . . 14 ILE QG2 . 50487 1 162 . 1 . 1 14 14 ILE HD11 H 1 0.836 0.001 . 1 . . . . . 14 ILE QD1 . 50487 1 163 . 1 . 1 14 14 ILE HD12 H 1 0.836 0.001 . 1 . . . . . 14 ILE QD1 . 50487 1 164 . 1 . 1 14 14 ILE HD13 H 1 0.836 0.001 . 1 . . . . . 14 ILE QD1 . 50487 1 165 . 1 . 1 14 14 ILE CA C 13 60.858 0.054 . 1 . . . . . 14 ILE CA . 50487 1 166 . 1 . 1 14 14 ILE CB C 13 38.814 0.000 . 1 . . . . . 14 ILE CB . 50487 1 167 . 1 . 1 14 14 ILE CG1 C 13 27.951 0.017 . 1 . . . . . 14 ILE CG1 . 50487 1 168 . 1 . 1 14 14 ILE CG2 C 13 17.303 0.000 . 1 . . . . . 14 ILE CG2 . 50487 1 169 . 1 . 1 14 14 ILE CD1 C 13 12.779 0.000 . 1 . . . . . 14 ILE CD1 . 50487 1 170 . 1 . 1 15 15 SER H H 1 8.722 0.001 . 1 . . . . . 15 SER H . 50487 1 171 . 1 . 1 15 15 SER HA H 1 4.752 0.006 . 1 . . . . . 15 SER HA . 50487 1 172 . 1 . 1 15 15 SER HB2 H 1 3.824 0.001 . 2 . . . . . 15 SER HB2 . 50487 1 173 . 1 . 1 15 15 SER HB3 H 1 3.891 0.006 . 2 . . . . . 15 SER HB3 . 50487 1 174 . 1 . 1 15 15 SER CA C 13 56.394 0.000 . 1 . . . . . 15 SER CA . 50487 1 175 . 1 . 1 15 15 SER CB C 13 63.150 0.074 . 1 . . . . . 15 SER CB . 50487 1 176 . 1 . 1 16 16 PRO HA H 1 4.430 0.003 . 1 . . . . . 16 PRO HA . 50487 1 177 . 1 . 1 16 16 PRO HB2 H 1 1.924 0.005 . 2 . . . . . 16 PRO HB2 . 50487 1 178 . 1 . 1 16 16 PRO HB3 H 1 2.313 0.005 . 2 . . . . . 16 PRO HB3 . 50487 1 179 . 1 . 1 16 16 PRO HG2 H 1 2.030 0.004 . 2 . . . . . 16 PRO HG2 . 50487 1 180 . 1 . 1 16 16 PRO HG3 H 1 2.030 0.004 . 2 . . . . . 16 PRO HG3 . 50487 1 181 . 1 . 1 16 16 PRO HD2 H 1 3.753 0.004 . 2 . . . . . 16 PRO HD2 . 50487 1 182 . 1 . 1 16 16 PRO HD3 H 1 3.878 0.003 . 2 . . . . . 16 PRO HD3 . 50487 1 183 . 1 . 1 16 16 PRO CA C 13 63.252 0.002 . 1 . . . . . 16 PRO CA . 50487 1 184 . 1 . 1 16 16 PRO CB C 13 32.251 0.011 . 1 . . . . . 16 PRO CB . 50487 1 185 . 1 . 1 16 16 PRO CG C 13 27.462 0.000 . 1 . . . . . 16 PRO CG . 50487 1 186 . 1 . 1 16 16 PRO CD C 13 50.916 0.007 . 1 . . . . . 16 PRO CD . 50487 1 187 . 1 . 1 17 17 ORN H H 1 8.597 0.001 . 1 . . . . . 17 ORN H . 50487 1 188 . 1 . 1 17 17 ORN HA H 1 4.378 0.003 . 1 . . . . . 17 ORN HA . 50487 1 189 . 1 . 1 17 17 ORN HB2 H 1 1.784 0.002 . 2 . . . . . 17 ORN HB2 . 50487 1 190 . 1 . 1 17 17 ORN HB3 H 1 1.872 0.005 . 2 . . . . . 17 ORN HB3 . 50487 1 191 . 1 . 1 17 17 ORN HG2 H 1 1.778 0.000 . 2 . . . . . 17 ORN HG2 . 50487 1 192 . 1 . 1 17 17 ORN HG3 H 1 1.778 0.000 . 2 . . . . . 17 ORN HG3 . 50487 1 193 . 1 . 1 17 17 ORN HD2 H 1 3.024 0.002 . 2 . . . . . 17 ORN HD2 . 50487 1 194 . 1 . 1 17 17 ORN HD3 H 1 3.024 0.002 . 2 . . . . . 17 ORN HD3 . 50487 1 195 . 1 . 1 17 17 ORN CA C 13 55.986 0.055 . 1 . . . . . 17 ORN CA . 50487 1 196 . 1 . 1 17 17 ORN CB C 13 30.561 0.004 . 1 . . . . . 17 ORN CB . 50487 1 197 . 1 . 1 17 17 ORN CG C 13 26.233 0.000 . 1 . . . . . 17 ORN CG . 50487 1 198 . 1 . 1 18 18 THR H H 1 8.313 0.003 . 1 . . . . . 18 THR H . 50487 1 199 . 1 . 1 18 18 THR HA H 1 4.302 0.002 . 1 . . . . . 18 THR HA . 50487 1 200 . 1 . 1 18 18 THR HB H 1 4.149 0.002 . 1 . . . . . 18 THR HB . 50487 1 201 . 1 . 1 18 18 THR HG21 H 1 1.191 0.001 . 1 . . . . . 18 THR QG2 . 50487 1 202 . 1 . 1 18 18 THR HG22 H 1 1.191 0.001 . 1 . . . . . 18 THR QG2 . 50487 1 203 . 1 . 1 18 18 THR HG23 H 1 1.191 0.001 . 1 . . . . . 18 THR QG2 . 50487 1 204 . 1 . 1 18 18 THR CA C 13 62.073 0.063 . 1 . . . . . 18 THR CA . 50487 1 205 . 1 . 1 18 18 THR CB C 13 69.925 0.079 . 1 . . . . . 18 THR CB . 50487 1 206 . 1 . 1 18 18 THR CG2 C 13 21.717 0.000 . 1 . . . . . 18 THR CG2 . 50487 1 207 . 1 . 1 19 19 ILE H H 1 8.400 0.002 . 1 . . . . . 19 ILE H . 50487 1 208 . 1 . 1 19 19 ILE HA H 1 4.124 0.005 . 1 . . . . . 19 ILE HA . 50487 1 209 . 1 . 1 19 19 ILE HB H 1 1.839 0.002 . 1 . . . . . 19 ILE HB . 50487 1 210 . 1 . 1 19 19 ILE HG12 H 1 1.180 0.008 . 2 . . . . . 19 ILE HG12 . 50487 1 211 . 1 . 1 19 19 ILE HG13 H 1 1.481 0.005 . 2 . . . . . 19 ILE HG13 . 50487 1 212 . 1 . 1 19 19 ILE HG21 H 1 0.909 0.004 . 1 . . . . . 19 ILE QG2 . 50487 1 213 . 1 . 1 19 19 ILE HG22 H 1 0.909 0.004 . 1 . . . . . 19 ILE QG2 . 50487 1 214 . 1 . 1 19 19 ILE HG23 H 1 0.909 0.004 . 1 . . . . . 19 ILE QG2 . 50487 1 215 . 1 . 1 19 19 ILE HD11 H 1 0.864 0.003 . 1 . . . . . 19 ILE QD1 . 50487 1 216 . 1 . 1 19 19 ILE HD12 H 1 0.864 0.003 . 1 . . . . . 19 ILE QD1 . 50487 1 217 . 1 . 1 19 19 ILE HD13 H 1 0.864 0.003 . 1 . . . . . 19 ILE QD1 . 50487 1 218 . 1 . 1 19 19 ILE CA C 13 61.047 0.037 . 1 . . . . . 19 ILE CA . 50487 1 219 . 1 . 1 19 19 ILE CB C 13 38.849 0.000 . 1 . . . . . 19 ILE CB . 50487 1 220 . 1 . 1 19 19 ILE CG1 C 13 27.335 0.003 . 1 . . . . . 19 ILE CG1 . 50487 1 221 . 1 . 1 19 19 ILE CG2 C 13 17.385 0.000 . 1 . . . . . 19 ILE CG2 . 50487 1 222 . 1 . 1 19 19 ILE CD1 C 13 12.937 0.000 . 1 . . . . . 19 ILE CD1 . 50487 1 223 . 1 . 1 20 20 ALA H H 1 8.506 0.001 . 1 . . . . . 20 ALA H . 50487 1 224 . 1 . 1 20 20 ALA HA H 1 4.295 0.003 . 1 . . . . . 20 ALA HA . 50487 1 225 . 1 . 1 20 20 ALA HB1 H 1 1.370 0.001 . 1 . . . . . 20 ALA HB# . 50487 1 226 . 1 . 1 20 20 ALA HB2 H 1 1.370 0.001 . 1 . . . . . 20 ALA HB# . 50487 1 227 . 1 . 1 20 20 ALA HB3 H 1 1.370 0.001 . 1 . . . . . 20 ALA HB# . 50487 1 228 . 1 . 1 20 20 ALA CA C 13 52.416 0.055 . 1 . . . . . 20 ALA CA . 50487 1 229 . 1 . 1 20 20 ALA CB C 13 19.117 0.000 . 1 . . . . . 20 ALA CB . 50487 1 230 . 1 . 1 21 21 MET H H 1 8.490 0.001 . 1 . . . . . 21 MET H . 50487 1 231 . 1 . 1 21 21 MET HA H 1 4.418 0.003 . 1 . . . . . 21 MET HA . 50487 1 232 . 1 . 1 21 21 MET HB2 H 1 2.006 0.004 . 2 . . . . . 21 MET HB2 . 50487 1 233 . 1 . 1 21 21 MET HB3 H 1 2.045 0.001 . 2 . . . . . 21 MET HB3 . 50487 1 234 . 1 . 1 21 21 MET HG2 H 1 2.559 0.003 . 2 . . . . . 21 MET HG2 . 50487 1 235 . 1 . 1 21 21 MET HG3 H 1 2.617 0.005 . 2 . . . . . 21 MET HG3 . 50487 1 236 . 1 . 1 21 21 MET HE1 H 1 2.095 0.000 . 1 . . . . . 21 MET HE# . 50487 1 237 . 1 . 1 21 21 MET HE2 H 1 2.095 0.000 . 1 . . . . . 21 MET HE# . 50487 1 238 . 1 . 1 21 21 MET HE3 H 1 2.095 0.000 . 1 . . . . . 21 MET HE# . 50487 1 239 . 1 . 1 21 21 MET CA C 13 55.428 0.062 . 1 . . . . . 21 MET CA . 50487 1 240 . 1 . 1 21 21 MET CB C 13 33.064 0.001 . 1 . . . . . 21 MET CB . 50487 1 241 . 1 . 1 21 21 MET CG C 13 31.924 0.011 . 1 . . . . . 21 MET CG . 50487 1 242 . 1 . 1 21 21 MET CE C 13 16.951 0.000 . 1 . . . . . 21 MET CE . 50487 1 243 . 1 . 1 22 22 ORN H H 1 8.515 0.006 . 1 . . . . . 22 ORN H . 50487 1 244 . 1 . 1 22 22 ORN HA H 1 4.310 0.004 . 1 . . . . . 22 ORN HA . 50487 1 245 . 1 . 1 22 22 ORN HB2 H 1 1.766 0.004 . 2 . . . . . 22 ORN HB2 . 50487 1 246 . 1 . 1 22 22 ORN HB3 H 1 1.846 0.002 . 2 . . . . . 22 ORN HB3 . 50487 1 247 . 1 . 1 22 22 ORN HG2 H 1 1.745 0.003 . 2 . . . . . 22 ORN HG2 . 50487 1 248 . 1 . 1 22 22 ORN HG3 H 1 1.745 0.003 . 2 . . . . . 22 ORN HG3 . 50487 1 249 . 1 . 1 22 22 ORN HD2 H 1 3.023 0.000 . 2 . . . . . 22 ORN HD2 . 50487 1 250 . 1 . 1 22 22 ORN HD3 H 1 3.023 0.000 . 2 . . . . . 22 ORN HD3 . 50487 1 251 . 1 . 1 22 22 ORN CA C 13 55.826 0.069 . 1 . . . . . 22 ORN CA . 50487 1 252 . 1 . 1 22 22 ORN CB C 13 30.693 0.006 . 1 . . . . . 22 ORN CB . 50487 1 253 . 1 . 1 22 22 ORN CG C 13 26.143 0.000 . 1 . . . . . 22 ORN CG . 50487 1 254 . 1 . 1 23 23 ALA H H 1 8.500 0.004 . 1 . . . . . 23 ALA H . 50487 1 255 . 1 . 1 23 23 ALA HA H 1 4.290 0.004 . 1 . . . . . 23 ALA HA . 50487 1 256 . 1 . 1 23 23 ALA HB1 H 1 1.372 0.003 . 1 . . . . . 23 ALA HB# . 50487 1 257 . 1 . 1 23 23 ALA HB2 H 1 1.372 0.003 . 1 . . . . . 23 ALA HB# . 50487 1 258 . 1 . 1 23 23 ALA HB3 H 1 1.372 0.003 . 1 . . . . . 23 ALA HB# . 50487 1 259 . 1 . 1 23 23 ALA CA C 13 52.416 0.055 . 1 . . . . . 23 ALA CA . 50487 1 260 . 1 . 1 23 23 ALA CB C 13 19.117 0.000 . 1 . . . . . 23 ALA CB . 50487 1 261 . 1 . 1 24 24 ILE H H 1 8.348 0.001 . 1 . . . . . 24 ILE H . 50487 1 262 . 1 . 1 24 24 ILE HA H 1 4.103 0.002 . 1 . . . . . 24 ILE HA . 50487 1 263 . 1 . 1 24 24 ILE HB H 1 1.831 0.001 . 1 . . . . . 24 ILE HB . 50487 1 264 . 1 . 1 24 24 ILE HG12 H 1 1.180 0.007 . 2 . . . . . 24 ILE HG12 . 50487 1 265 . 1 . 1 24 24 ILE HG13 H 1 1.479 0.003 . 2 . . . . . 24 ILE HG13 . 50487 1 266 . 1 . 1 24 24 ILE HG21 H 1 0.886 0.003 . 1 . . . . . 24 ILE QG2 . 50487 1 267 . 1 . 1 24 24 ILE HG22 H 1 0.886 0.003 . 1 . . . . . 24 ILE QG2 . 50487 1 268 . 1 . 1 24 24 ILE HG23 H 1 0.886 0.003 . 1 . . . . . 24 ILE QG2 . 50487 1 269 . 1 . 1 24 24 ILE HD11 H 1 0.861 0.004 . 1 . . . . . 24 ILE QD1 . 50487 1 270 . 1 . 1 24 24 ILE HD12 H 1 0.861 0.004 . 1 . . . . . 24 ILE QD1 . 50487 1 271 . 1 . 1 24 24 ILE HD13 H 1 0.861 0.004 . 1 . . . . . 24 ILE QD1 . 50487 1 272 . 1 . 1 24 24 ILE CA C 13 61.172 0.034 . 1 . . . . . 24 ILE CA . 50487 1 273 . 1 . 1 24 24 ILE CB C 13 38.843 0.000 . 1 . . . . . 24 ILE CB . 50487 1 274 . 1 . 1 24 24 ILE CG1 C 13 27.335 0.003 . 1 . . . . . 24 ILE CG1 . 50487 1 275 . 1 . 1 24 24 ILE CG2 C 13 17.564 0.000 . 1 . . . . . 24 ILE CG2 . 50487 1 276 . 1 . 1 24 24 ILE CD1 C 13 12.936 0.000 . 1 . . . . . 24 ILE CD1 . 50487 1 277 . 1 . 1 25 25 ASN H H 1 8.602 0.001 . 1 . . . . . 25 ASN H . 50487 1 278 . 1 . 1 25 25 ASN HA H 1 4.670 0.004 . 1 . . . . . 25 ASN HA . 50487 1 279 . 1 . 1 25 25 ASN HB2 H 1 2.675 0.004 . 2 . . . . . 25 ASN HB2 . 50487 1 280 . 1 . 1 25 25 ASN HB3 H 1 2.717 0.003 . 2 . . . . . 25 ASN HB3 . 50487 1 281 . 1 . 1 25 25 ASN HD21 H 1 6.983 0.000 . 2 . . . . . 25 ASN HD21 . 50487 1 282 . 1 . 1 25 25 ASN HD22 H 1 7.662 0.000 . 2 . . . . . 25 ASN HD22 . 50487 1 283 . 1 . 1 25 25 ASN CA C 13 53.020 0.000 . 1 . . . . . 25 ASN CA . 50487 1 284 . 1 . 1 25 25 ASN CB C 13 38.951 0.003 . 1 . . . . . 25 ASN CB . 50487 1 285 . 1 . 1 26 26 ASN H H 1 8.508 0.001 . 1 . . . . . 26 ASN H . 50487 1 286 . 1 . 1 26 26 ASN HA H 1 4.679 0.005 . 1 . . . . . 26 ASN HA . 50487 1 287 . 1 . 1 26 26 ASN HB2 H 1 2.683 0.002 . 2 . . . . . 26 ASN HB2 . 50487 1 288 . 1 . 1 26 26 ASN HB3 H 1 2.753 0.003 . 2 . . . . . 26 ASN HB3 . 50487 1 289 . 1 . 1 26 26 ASN HD21 H 1 6.940 0.001 . 2 . . . . . 26 ASN HD21 . 50487 1 290 . 1 . 1 26 26 ASN HD22 H 1 7.642 0.000 . 2 . . . . . 26 ASN HD22 . 50487 1 291 . 1 . 1 26 26 ASN CA C 13 52.841 0.000 . 1 . . . . . 26 ASN CA . 50487 1 292 . 1 . 1 26 26 ASN CB C 13 38.768 0.006 . 1 . . . . . 26 ASN CB . 50487 1 293 . 1 . 1 27 27 TYR H H 1 8.244 0.001 . 1 . . . . . 27 TYR H . 50487 1 294 . 1 . 1 27 27 TYR HA H 1 4.437 0.003 . 1 . . . . . 27 TYR HA . 50487 1 295 . 1 . 1 27 27 TYR HB2 H 1 2.915 0.002 . 2 . . . . . 27 TYR HB2 . 50487 1 296 . 1 . 1 27 27 TYR HB3 H 1 2.915 0.002 . 2 . . . . . 27 TYR HB3 . 50487 1 297 . 1 . 1 27 27 TYR HD1 H 1 7.025 0.002 . 1 . . . . . 27 TYR HD1 . 50487 1 298 . 1 . 1 27 27 TYR HD2 H 1 7.025 0.002 . 1 . . . . . 27 TYR HD2 . 50487 1 299 . 1 . 1 27 27 TYR HE1 H 1 6.784 0.004 . 1 . . . . . 27 TYR HE1 . 50487 1 300 . 1 . 1 27 27 TYR HE2 H 1 6.784 0.004 . 1 . . . . . 27 TYR HE2 . 50487 1 301 . 1 . 1 27 27 TYR CA C 13 58.367 0.061 . 1 . . . . . 27 TYR CA . 50487 1 302 . 1 . 1 27 27 TYR CB C 13 38.474 0.000 . 1 . . . . . 27 TYR CB . 50487 1 303 . 1 . 1 27 27 TYR CD1 C 13 133.194 0.000 . 1 . . . . . 27 TYR CD1 . 50487 1 304 . 1 . 1 27 27 TYR CD2 C 13 133.194 0.000 . 1 . . . . . 27 TYR CD2 . 50487 1 305 . 1 . 1 27 27 TYR CE1 C 13 118.220 0.000 . 1 . . . . . 27 TYR CE1 . 50487 1 306 . 1 . 1 27 27 TYR CE2 C 13 118.220 0.000 . 1 . . . . . 27 TYR CE2 . 50487 1 307 . 1 . 1 28 28 ORN H H 1 8.185 0.001 . 1 . . . . . 28 ORN H . 50487 1 308 . 1 . 1 28 28 ORN HA H 1 4.250 0.002 . 1 . . . . . 28 ORN HA . 50487 1 309 . 1 . 1 28 28 ORN HB2 H 1 1.631 0.001 . 2 . . . . . 28 ORN HB2 . 50487 1 310 . 1 . 1 28 28 ORN HB3 H 1 1.731 0.003 . 2 . . . . . 28 ORN HB3 . 50487 1 311 . 1 . 1 28 28 ORN HG2 H 1 1.579 0.006 . 2 . . . . . 28 ORN HG2 . 50487 1 312 . 1 . 1 28 28 ORN HG3 H 1 1.579 0.006 . 2 . . . . . 28 ORN HG3 . 50487 1 313 . 1 . 1 28 28 ORN HD2 H 1 2.956 0.003 . 2 . . . . . 28 ORN HD2 . 50487 1 314 . 1 . 1 28 28 ORN HD3 H 1 2.956 0.003 . 2 . . . . . 28 ORN HD3 . 50487 1 315 . 1 . 1 28 28 ORN HE1 H 1 7.627 0.000 . 2 . . . . . 28 ORN QE . 50487 1 316 . 1 . 1 28 28 ORN HE2 H 1 7.627 0.000 . 2 . . . . . 28 ORN QE . 50487 1 317 . 1 . 1 28 28 ORN CA C 13 55.487 0.065 . 1 . . . . . 28 ORN CA . 50487 1 318 . 1 . 1 28 28 ORN CB C 13 30.575 0.003 . 1 . . . . . 28 ORN CB . 50487 1 319 . 1 . 1 28 28 ORN CG C 13 25.991 0.000 . 1 . . . . . 28 ORN CG . 50487 1 320 . 1 . 1 28 28 ORN CD C 13 41.756 0.000 . 1 . . . . . 28 ORN CD . 50487 1 321 . 1 . 1 29 29 TRP H H 1 8.262 0.002 . 1 . . . . . 29 TRP H . 50487 1 322 . 1 . 1 29 29 TRP HA H 1 4.507 0.003 . 1 . . . . . 29 TRP HA . 50487 1 323 . 1 . 1 29 29 TRP HB2 H 1 3.265 0.001 . 2 . . . . . 29 TRP HB2 . 50487 1 324 . 1 . 1 29 29 TRP HB3 H 1 3.265 0.001 . 2 . . . . . 29 TRP HB3 . 50487 1 325 . 1 . 1 29 29 TRP HD1 H 1 7.282 0.001 . 1 . . . . . 29 TRP HD1 . 50487 1 326 . 1 . 1 29 29 TRP HE1 H 1 10.236 0.002 . 1 . . . . . 29 TRP HE1 . 50487 1 327 . 1 . 1 29 29 TRP HE3 H 1 7.646 0.001 . 1 . . . . . 29 TRP HE3 . 50487 1 328 . 1 . 1 29 29 TRP HZ2 H 1 7.463 0.002 . 1 . . . . . 29 TRP HZ2 . 50487 1 329 . 1 . 1 29 29 TRP HZ3 H 1 7.161 0.003 . 1 . . . . . 29 TRP HZ3 . 50487 1 330 . 1 . 1 29 29 TRP HH2 H 1 7.225 0.004 . 1 . . . . . 29 TRP HH2 . 50487 1 331 . 1 . 1 29 29 TRP CA C 13 57.822 0.028 . 1 . . . . . 29 TRP CA . 50487 1 332 . 1 . 1 29 29 TRP CB C 13 29.466 0.000 . 1 . . . . . 29 TRP CB . 50487 1 333 . 1 . 1 29 29 TRP CD1 C 13 127.423 0.000 . 1 . . . . . 29 TRP CD1 . 50487 1 334 . 1 . 1 29 29 TRP CE3 C 13 121.052 0.000 . 1 . . . . . 29 TRP CE3 . 50487 1 335 . 1 . 1 29 29 TRP CZ2 C 13 114.731 0.000 . 1 . . . . . 29 TRP CZ2 . 50487 1 336 . 1 . 1 29 29 TRP CZ3 C 13 122.241 0.000 . 1 . . . . . 29 TRP CZ3 . 50487 1 337 . 1 . 1 29 29 TRP CH2 C 13 124.834 0.000 . 1 . . . . . 29 TRP CH2 . 50487 1 338 . 1 . 1 30 30 ORN H H 1 8.160 0.001 . 1 . . . . . 30 ORN H . 50487 1 339 . 1 . 1 30 30 ORN HA H 1 4.121 0.003 . 1 . . . . . 30 ORN HA . 50487 1 340 . 1 . 1 30 30 ORN HB2 H 1 1.544 0.003 . 2 . . . . . 30 ORN HB2 . 50487 1 341 . 1 . 1 30 30 ORN HB3 H 1 1.736 0.002 . 2 . . . . . 30 ORN HB3 . 50487 1 342 . 1 . 1 30 30 ORN HG2 H 1 1.534 0.003 . 2 . . . . . 30 ORN HG2 . 50487 1 343 . 1 . 1 30 30 ORN HG3 H 1 1.534 0.003 . 2 . . . . . 30 ORN HG3 . 50487 1 344 . 1 . 1 30 30 ORN HD2 H 1 2.906 0.003 . 2 . . . . . 30 ORN HD2 . 50487 1 345 . 1 . 1 30 30 ORN HD3 H 1 2.906 0.003 . 2 . . . . . 30 ORN HD3 . 50487 1 346 . 1 . 1 30 30 ORN HE1 H 1 7.593 0.000 . 2 . . . . . 30 ORN QE . 50487 1 347 . 1 . 1 30 30 ORN HE2 H 1 7.593 0.000 . 2 . . . . . 30 ORN QE . 50487 1 348 . 1 . 1 30 30 ORN CA C 13 55.412 0.094 . 1 . . . . . 30 ORN CA . 50487 1 349 . 1 . 1 30 30 ORN CB C 13 30.693 0.006 . 1 . . . . . 30 ORN CB . 50487 1 350 . 1 . 1 30 30 ORN CG C 13 25.897 0.000 . 1 . . . . . 30 ORN CG . 50487 1 351 . 1 . 1 30 30 ORN CD C 13 41.740 0.000 . 1 . . . . . 30 ORN CD . 50487 1 352 . 1 . 1 31 31 NH2 HN1 H 1 6.758 0.002 . 2 . . . . . 31 NH2 HN1 . 50487 1 353 . 1 . 1 31 31 NH2 HN2 H 1 6.935 0.000 . 2 . . . . . 31 NH2 HN2 . 50487 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 50487 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name Orn-hECP30_25H _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 12 '2D 1H-1H COSY' . . . 50487 2 13 '2D 1H-1H TOCSY' . . . 50487 2 14 '2D 1H-1H NOESY' . . . 50487 2 15 '2D 1H-13C HSQC aliphatic' . . . 50487 2 16 '2D 1H-13C HSQC aromatic' . . . 50487 2 18 '2D 1H-1H TOCSY' . . . 50487 2 19 '2D 1H-13C HSQC aliphatic' . . . 50487 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 1 $software_1 . . 50487 2 2 $software_2 . . 50487 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 . 1 . 1 1 1 ORN HA H 1 4.387 0.005 . 1 . . . . . 1 ORN HA . 50487 2 2 . 1 . 1 1 1 ORN HB2 H 1 1.955 0.002 . 2 . . . . . 1 ORN HB2 . 50487 2 3 . 1 . 1 1 1 ORN HB3 H 1 1.955 0.002 . 2 . . . . . 1 ORN HB3 . 50487 2 4 . 1 . 1 1 1 ORN HG2 H 1 1.784 0.006 . 2 . . . . . 1 ORN HG2 . 50487 2 5 . 1 . 1 1 1 ORN HG3 H 1 1.784 0.006 . 2 . . . . . 1 ORN HG3 . 50487 2 6 . 1 . 1 1 1 ORN HD2 H 1 3.036 0.007 . 2 . . . . . 1 ORN HD2 . 50487 2 7 . 1 . 1 1 1 ORN HD3 H 1 3.036 0.007 . 2 . . . . . 1 ORN HD3 . 50487 2 8 . 1 . 1 1 1 ORN CA C 13 53.979 0.107 . 1 . . . . . 1 ORN CA . 50487 2 9 . 1 . 1 1 1 ORN CB C 13 29.733 0.000 . 1 . . . . . 1 ORN CB . 50487 2 10 . 1 . 1 1 1 ORN CG C 13 24.850 0.000 . 1 . . . . . 1 ORN CG . 50487 2 11 . 1 . 1 1 1 ORN CD C 13 41.775 0.000 . 1 . . . . . 1 ORN CD . 50487 2 12 . 1 . 1 2 2 PRO HA H 1 4.476 0.003 . 1 . . . . . 2 PRO HA . 50487 2 13 . 1 . 1 2 2 PRO HB2 H 1 1.836 0.003 . 2 . . . . . 2 PRO HB2 . 50487 2 14 . 1 . 1 2 2 PRO HB3 H 1 2.293 0.003 . 2 . . . . . 2 PRO HB3 . 50487 2 15 . 1 . 1 2 2 PRO HG2 H 1 1.993 0.003 . 2 . . . . . 2 PRO HG2 . 50487 2 16 . 1 . 1 2 2 PRO HG3 H 1 1.993 0.003 . 2 . . . . . 2 PRO HG3 . 50487 2 17 . 1 . 1 2 2 PRO HD2 H 1 3.582 0.004 . 2 . . . . . 2 PRO HD2 . 50487 2 18 . 1 . 1 2 2 PRO HD3 H 1 3.733 0.004 . 2 . . . . . 2 PRO HD3 . 50487 2 19 . 1 . 1 2 2 PRO CA C 13 63.070 0.033 . 1 . . . . . 2 PRO CA . 50487 2 20 . 1 . 1 2 2 PRO CB C 13 32.222 0.009 . 1 . . . . . 2 PRO CB . 50487 2 21 . 1 . 1 2 2 PRO CG C 13 27.389 0.000 . 1 . . . . . 2 PRO CG . 50487 2 22 . 1 . 1 2 2 PRO CD C 13 50.746 0.056 . 1 . . . . . 2 PRO CD . 50487 2 23 . 1 . 1 3 3 PHE H H 1 8.520 0.000 . 1 . . . . . 3 PHE H . 50487 2 24 . 1 . 1 3 3 PHE HA H 1 4.715 0.001 . 1 . . . . . 3 PHE HA . 50487 2 25 . 1 . 1 3 3 PHE HB2 H 1 3.030 0.003 . 2 . . . . . 3 PHE HB2 . 50487 2 26 . 1 . 1 3 3 PHE HB3 H 1 3.115 0.004 . 2 . . . . . 3 PHE HB3 . 50487 2 27 . 1 . 1 3 3 PHE HD1 H 1 7.226 0.002 . 1 . . . . . 3 PHE HD1 . 50487 2 28 . 1 . 1 3 3 PHE HD2 H 1 7.226 0.002 . 1 . . . . . 3 PHE HD2 . 50487 2 29 . 1 . 1 3 3 PHE HE1 H 1 7.340 0.001 . 1 . . . . . 3 PHE HE1 . 50487 2 30 . 1 . 1 3 3 PHE HE2 H 1 7.340 0.001 . 1 . . . . . 3 PHE HE2 . 50487 2 31 . 1 . 1 3 3 PHE HZ H 1 7.295 0.000 . 1 . . . . . 3 PHE HZ . 50487 2 32 . 1 . 1 3 3 PHE CA C 13 57.632 0.000 . 1 . . . . . 3 PHE CA . 50487 2 33 . 1 . 1 3 3 PHE CB C 13 39.694 0.003 . 1 . . . . . 3 PHE CB . 50487 2 34 . 1 . 1 3 3 PHE CD1 C 13 131.786 0.000 . 1 . . . . . 3 PHE CD1 . 50487 2 35 . 1 . 1 3 3 PHE CD2 C 13 131.786 0.000 . 1 . . . . . 3 PHE CD2 . 50487 2 36 . 1 . 1 3 3 PHE CE1 C 13 131.571 0.000 . 1 . . . . . 3 PHE CE1 . 50487 2 37 . 1 . 1 3 3 PHE CE2 C 13 131.571 0.000 . 1 . . . . . 3 PHE CE2 . 50487 2 38 . 1 . 1 3 3 PHE CZ C 13 129.915 0.000 . 1 . . . . . 3 PHE CZ . 50487 2 39 . 1 . 1 4 4 THR H H 1 8.177 0.003 . 1 . . . . . 4 THR H . 50487 2 40 . 1 . 1 4 4 THR HA H 1 4.336 0.002 . 1 . . . . . 4 THR HA . 50487 2 41 . 1 . 1 4 4 THR HB H 1 4.245 0.001 . 1 . . . . . 4 THR HB . 50487 2 42 . 1 . 1 4 4 THR HG21 H 1 1.193 0.004 . 1 . . . . . 4 THR QG2 . 50487 2 43 . 1 . 1 4 4 THR HG22 H 1 1.193 0.004 . 1 . . . . . 4 THR QG2 . 50487 2 44 . 1 . 1 4 4 THR HG23 H 1 1.193 0.004 . 1 . . . . . 4 THR QG2 . 50487 2 45 . 1 . 1 4 4 THR CA C 13 61.212 0.087 . 1 . . . . . 4 THR CA . 50487 2 46 . 1 . 1 4 4 THR CB C 13 70.374 0.087 . 1 . . . . . 4 THR CB . 50487 2 47 . 1 . 1 4 4 THR CG2 C 13 21.655 0.000 . 1 . . . . . 4 THR CG2 . 50487 2 48 . 1 . 1 5 5 ORN H H 1 8.476 0.001 . 1 . . . . . 5 ORN H . 50487 2 49 . 1 . 1 5 5 ORN HA H 1 4.222 0.005 . 1 . . . . . 5 ORN HA . 50487 2 50 . 1 . 1 5 5 ORN HB2 H 1 1.786 0.005 . 2 . . . . . 5 ORN HB2 . 50487 2 51 . 1 . 1 5 5 ORN HB3 H 1 1.858 0.005 . 2 . . . . . 5 ORN HB3 . 50487 2 52 . 1 . 1 5 5 ORN HG2 H 1 1.732 0.004 . 2 . . . . . 5 ORN HG2 . 50487 2 53 . 1 . 1 5 5 ORN HG3 H 1 1.732 0.004 . 2 . . . . . 5 ORN HG3 . 50487 2 54 . 1 . 1 5 5 ORN HD2 H 1 3.010 0.006 . 2 . . . . . 5 ORN HD2 . 50487 2 55 . 1 . 1 5 5 ORN HD3 H 1 3.010 0.006 . 2 . . . . . 5 ORN HD3 . 50487 2 56 . 1 . 1 5 5 ORN CA C 13 56.859 0.063 . 1 . . . . . 5 ORN CA . 50487 2 57 . 1 . 1 5 5 ORN CB C 13 30.469 0.009 . 1 . . . . . 5 ORN CB . 50487 2 58 . 1 . 1 5 5 ORN CG C 13 26.152 0.000 . 1 . . . . . 5 ORN CG . 50487 2 59 . 1 . 1 5 5 ORN CD C 13 41.940 0.000 . 1 . . . . . 5 ORN CD . 50487 2 60 . 1 . 1 6 6 ALA H H 1 8.382 0.001 . 1 . . . . . 6 ALA H . 50487 2 61 . 1 . 1 6 6 ALA HA H 1 4.229 0.002 . 1 . . . . . 6 ALA HA . 50487 2 62 . 1 . 1 6 6 ALA HB1 H 1 1.340 0.001 . 1 . . . . . 6 ALA HB# . 50487 2 63 . 1 . 1 6 6 ALA HB2 H 1 1.340 0.001 . 1 . . . . . 6 ALA HB# . 50487 2 64 . 1 . 1 6 6 ALA HB3 H 1 1.340 0.001 . 1 . . . . . 6 ALA HB# . 50487 2 65 . 1 . 1 6 6 ALA CA C 13 53.198 0.065 . 1 . . . . . 6 ALA CA . 50487 2 66 . 1 . 1 6 6 ALA CB C 13 19.007 0.000 . 1 . . . . . 6 ALA CB . 50487 2 67 . 1 . 1 7 7 GLN H H 1 8.190 0.004 . 1 . . . . . 7 GLN H . 50487 2 68 . 1 . 1 7 7 GLN HA H 1 4.174 0.004 . 1 . . . . . 7 GLN HA . 50487 2 69 . 1 . 1 7 7 GLN HB2 H 1 1.866 0.002 . 2 . . . . . 7 GLN HB2 . 50487 2 70 . 1 . 1 7 7 GLN HB3 H 1 1.949 0.007 . 2 . . . . . 7 GLN HB3 . 50487 2 71 . 1 . 1 7 7 GLN HG2 H 1 2.245 0.004 . 2 . . . . . 7 GLN HG2 . 50487 2 72 . 1 . 1 7 7 GLN HG3 H 1 2.245 0.004 . 2 . . . . . 7 GLN HG3 . 50487 2 73 . 1 . 1 7 7 GLN HE21 H 1 6.860 0.001 . 2 . . . . . 7 GLN HE21 . 50487 2 74 . 1 . 1 7 7 GLN HE22 H 1 7.462 0.001 . 2 . . . . . 7 GLN HE22 . 50487 2 75 . 1 . 1 7 7 GLN CA C 13 56.541 0.083 . 1 . . . . . 7 GLN CA . 50487 2 76 . 1 . 1 7 7 GLN CB C 13 29.434 0.000 . 1 . . . . . 7 GLN CB . 50487 2 77 . 1 . 1 7 7 GLN CG C 13 33.988 0.000 . 1 . . . . . 7 GLN CG . 50487 2 78 . 1 . 1 8 8 TRP H H 1 8.175 0.001 . 1 . . . . . 8 TRP H . 50487 2 79 . 1 . 1 8 8 TRP HA H 1 4.495 0.004 . 1 . . . . . 8 TRP HA . 50487 2 80 . 1 . 1 8 8 TRP HB2 H 1 3.212 0.002 . 2 . . . . . 8 TRP HB2 . 50487 2 81 . 1 . 1 8 8 TRP HB3 H 1 3.212 0.002 . 2 . . . . . 8 TRP HB3 . 50487 2 82 . 1 . 1 8 8 TRP HD1 H 1 7.126 0.001 . 1 . . . . . 8 TRP HD1 . 50487 2 83 . 1 . 1 8 8 TRP HE1 H 1 10.095 0.001 . 1 . . . . . 8 TRP HE1 . 50487 2 84 . 1 . 1 8 8 TRP HE3 H 1 7.470 0.003 . 1 . . . . . 8 TRP HE3 . 50487 2 85 . 1 . 1 8 8 TRP HZ2 H 1 7.464 0.001 . 1 . . . . . 8 TRP HZ2 . 50487 2 86 . 1 . 1 8 8 TRP HZ3 H 1 7.116 0.001 . 1 . . . . . 8 TRP HZ3 . 50487 2 87 . 1 . 1 8 8 TRP HH2 H 1 7.223 0.000 . 1 . . . . . 8 TRP HH2 . 50487 2 88 . 1 . 1 8 8 TRP CA C 13 58.106 0.000 . 1 . . . . . 8 TRP CA . 50487 2 89 . 1 . 1 8 8 TRP CB C 13 29.745 0.000 . 1 . . . . . 8 TRP CB . 50487 2 90 . 1 . 1 8 8 TRP CD1 C 13 127.255 0.000 . 1 . . . . . 8 TRP CD1 . 50487 2 91 . 1 . 1 8 8 TRP CE3 C 13 120.851 0.000 . 1 . . . . . 8 TRP CE3 . 50487 2 92 . 1 . 1 8 8 TRP CZ2 C 13 114.758 0.000 . 1 . . . . . 8 TRP CZ2 . 50487 2 93 . 1 . 1 8 8 TRP CZ3 C 13 122.104 0.000 . 1 . . . . . 8 TRP CZ3 . 50487 2 94 . 1 . 1 8 8 TRP CH2 C 13 124.727 0.000 . 1 . . . . . 8 TRP CH2 . 50487 2 95 . 1 . 1 9 9 PHE H H 1 7.852 0.001 . 1 . . . . . 9 PHE H . 50487 2 96 . 1 . 1 9 9 PHE HA H 1 4.347 0.003 . 1 . . . . . 9 PHE HA . 50487 2 97 . 1 . 1 9 9 PHE HB2 H 1 2.914 0.001 . 2 . . . . . 9 PHE HB2 . 50487 2 98 . 1 . 1 9 9 PHE HB3 H 1 2.998 0.005 . 2 . . . . . 9 PHE HB3 . 50487 2 99 . 1 . 1 9 9 PHE HD1 H 1 7.162 0.003 . 1 . . . . . 9 PHE HD1 . 50487 2 100 . 1 . 1 9 9 PHE HD2 H 1 7.162 0.003 . 1 . . . . . 9 PHE HD2 . 50487 2 101 . 1 . 1 9 9 PHE HE1 H 1 7.300 0.002 . 1 . . . . . 9 PHE HE1 . 50487 2 102 . 1 . 1 9 9 PHE HE2 H 1 7.300 0.002 . 1 . . . . . 9 PHE HE2 . 50487 2 103 . 1 . 1 9 9 PHE HZ H 1 7.239 0.003 . 1 . . . . . 9 PHE HZ . 50487 2 104 . 1 . 1 9 9 PHE CA C 13 58.228 0.057 . 1 . . . . . 9 PHE CA . 50487 2 105 . 1 . 1 9 9 PHE CB C 13 39.713 0.013 . 1 . . . . . 9 PHE CB . 50487 2 106 . 1 . 1 9 9 PHE CD1 C 13 132.002 0.000 . 1 . . . . . 9 PHE CD1 . 50487 2 107 . 1 . 1 9 9 PHE CD2 C 13 132.002 0.000 . 1 . . . . . 9 PHE CD2 . 50487 2 108 . 1 . 1 9 9 PHE CE1 C 13 131.454 0.000 . 1 . . . . . 9 PHE CE1 . 50487 2 109 . 1 . 1 9 9 PHE CE2 C 13 131.454 0.000 . 1 . . . . . 9 PHE CE2 . 50487 2 110 . 1 . 1 9 9 PHE CZ C 13 129.904 0.000 . 1 . . . . . 9 PHE CZ . 50487 2 111 . 1 . 1 10 10 ALA H H 1 7.908 0.001 . 1 . . . . . 10 ALA H . 50487 2 112 . 1 . 1 10 10 ALA HA H 1 4.137 0.002 . 1 . . . . . 10 ALA HA . 50487 2 113 . 1 . 1 10 10 ALA HB1 H 1 1.363 0.002 . 1 . . . . . 10 ALA HB# . 50487 2 114 . 1 . 1 10 10 ALA HB2 H 1 1.363 0.002 . 1 . . . . . 10 ALA HB# . 50487 2 115 . 1 . 1 10 10 ALA HB3 H 1 1.363 0.002 . 1 . . . . . 10 ALA HB# . 50487 2 116 . 1 . 1 10 10 ALA CA C 13 52.952 0.060 . 1 . . . . . 10 ALA CA . 50487 2 117 . 1 . 1 10 10 ALA CB C 13 19.076 0.000 . 1 . . . . . 10 ALA CB . 50487 2 118 . 1 . 1 11 11 ILE H H 1 7.868 0.001 . 1 . . . . . 11 ILE H . 50487 2 119 . 1 . 1 11 11 ILE HA H 1 4.008 0.001 . 1 . . . . . 11 ILE HA . 50487 2 120 . 1 . 1 11 11 ILE HB H 1 1.790 0.002 . 1 . . . . . 11 ILE HB . 50487 2 121 . 1 . 1 11 11 ILE HG12 H 1 1.155 0.004 . 2 . . . . . 11 ILE HG12 . 50487 2 122 . 1 . 1 11 11 ILE HG13 H 1 1.432 0.003 . 2 . . . . . 11 ILE HG13 . 50487 2 123 . 1 . 1 11 11 ILE HG21 H 1 0.811 0.002 . 1 . . . . . 11 ILE QG2 . 50487 2 124 . 1 . 1 11 11 ILE HG22 H 1 0.811 0.002 . 1 . . . . . 11 ILE QG2 . 50487 2 125 . 1 . 1 11 11 ILE HG23 H 1 0.811 0.002 . 1 . . . . . 11 ILE QG2 . 50487 2 126 . 1 . 1 11 11 ILE HD11 H 1 0.787 0.002 . 1 . . . . . 11 ILE QD1 . 50487 2 127 . 1 . 1 11 11 ILE HD12 H 1 0.787 0.002 . 1 . . . . . 11 ILE QD1 . 50487 2 128 . 1 . 1 11 11 ILE HD13 H 1 0.787 0.002 . 1 . . . . . 11 ILE QD1 . 50487 2 129 . 1 . 1 11 11 ILE CA C 13 61.633 0.066 . 1 . . . . . 11 ILE CA . 50487 2 130 . 1 . 1 11 11 ILE CB C 13 38.683 0.000 . 1 . . . . . 11 ILE CB . 50487 2 131 . 1 . 1 11 11 ILE CG1 C 13 27.767 0.006 . 1 . . . . . 11 ILE CG1 . 50487 2 132 . 1 . 1 11 11 ILE CG2 C 13 17.424 0.000 . 1 . . . . . 11 ILE CG2 . 50487 2 133 . 1 . 1 11 11 ILE CD1 C 13 13.069 0.000 . 1 . . . . . 11 ILE CD1 . 50487 2 134 . 1 . 1 12 12 GLN H H 1 8.141 0.003 . 1 . . . . . 12 GLN H . 50487 2 135 . 1 . 1 12 12 GLN HA H 1 4.186 0.005 . 1 . . . . . 12 GLN HA . 50487 2 136 . 1 . 1 12 12 GLN HB2 H 1 1.836 0.004 . 2 . . . . . 12 GLN HB2 . 50487 2 137 . 1 . 1 12 12 GLN HB3 H 1 1.927 0.002 . 2 . . . . . 12 GLN HB3 . 50487 2 138 . 1 . 1 12 12 GLN HG2 H 1 2.181 0.003 . 2 . . . . . 12 GLN HG2 . 50487 2 139 . 1 . 1 12 12 GLN HG3 H 1 2.181 0.003 . 2 . . . . . 12 GLN HG3 . 50487 2 140 . 1 . 1 12 12 GLN HE21 H 1 6.755 0.001 . 2 . . . . . 12 GLN HE21 . 50487 2 141 . 1 . 1 12 12 GLN HE22 H 1 7.245 0.001 . 2 . . . . . 12 GLN HE22 . 50487 2 142 . 1 . 1 12 12 GLN CA C 13 55.761 0.064 . 1 . . . . . 12 GLN CA . 50487 2 143 . 1 . 1 12 12 GLN CB C 13 29.476 0.002 . 1 . . . . . 12 GLN CB . 50487 2 144 . 1 . 1 12 12 GLN CG C 13 33.726 0.000 . 1 . . . . . 12 GLN CG . 50487 2 145 . 1 . 1 13 13 HIS H H 1 8.382 0.002 . 1 . . . . . 13 HIS H . 50487 2 146 . 1 . 1 13 13 HIS HA H 1 4.642 0.007 . 1 . . . . . 13 HIS HA . 50487 2 147 . 1 . 1 13 13 HIS HB2 H 1 3.049 0.006 . 2 . . . . . 13 HIS HB2 . 50487 2 148 . 1 . 1 13 13 HIS HB3 H 1 3.209 0.003 . 2 . . . . . 13 HIS HB3 . 50487 2 149 . 1 . 1 13 13 HIS HD2 H 1 7.184 0.001 . 1 . . . . . 13 HIS HD2 . 50487 2 150 . 1 . 1 13 13 HIS HE1 H 1 8.463 0.001 . 1 . . . . . 13 HIS HE1 . 50487 2 151 . 1 . 1 13 13 HIS CA C 13 55.333 0.000 . 1 . . . . . 13 HIS CA . 50487 2 152 . 1 . 1 13 13 HIS CB C 13 28.860 0.000 . 1 . . . . . 13 HIS CB . 50487 2 153 . 1 . 1 13 13 HIS CD2 C 13 120.107 0.000 . 1 . . . . . 13 HIS CD2 . 50487 2 154 . 1 . 1 13 13 HIS CE1 C 13 136.344 0.000 . 1 . . . . . 13 HIS CE1 . 50487 2 155 . 1 . 1 14 14 ILE H H 1 8.146 0.004 . 1 . . . . . 14 ILE H . 50487 2 156 . 1 . 1 14 14 ILE HA H 1 4.193 0.003 . 1 . . . . . 14 ILE HA . 50487 2 157 . 1 . 1 14 14 ILE HB H 1 1.800 0.003 . 1 . . . . . 14 ILE HB . 50487 2 158 . 1 . 1 14 14 ILE HG12 H 1 1.144 0.005 . 2 . . . . . 14 ILE HG12 . 50487 2 159 . 1 . 1 14 14 ILE HG13 H 1 1.429 0.003 . 2 . . . . . 14 ILE HG13 . 50487 2 160 . 1 . 1 14 14 ILE HG21 H 1 0.871 0.003 . 1 . . . . . 14 ILE QG2 . 50487 2 161 . 1 . 1 14 14 ILE HG22 H 1 0.871 0.003 . 1 . . . . . 14 ILE QG2 . 50487 2 162 . 1 . 1 14 14 ILE HG23 H 1 0.871 0.003 . 1 . . . . . 14 ILE QG2 . 50487 2 163 . 1 . 1 14 14 ILE HD11 H 1 0.833 0.002 . 1 . . . . . 14 ILE QD1 . 50487 2 164 . 1 . 1 14 14 ILE HD12 H 1 0.833 0.002 . 1 . . . . . 14 ILE QD1 . 50487 2 165 . 1 . 1 14 14 ILE HD13 H 1 0.833 0.002 . 1 . . . . . 14 ILE QD1 . 50487 2 166 . 1 . 1 14 14 ILE CA C 13 60.827 0.071 . 1 . . . . . 14 ILE CA . 50487 2 167 . 1 . 1 14 14 ILE CB C 13 38.955 0.000 . 1 . . . . . 14 ILE CB . 50487 2 168 . 1 . 1 14 14 ILE CG1 C 13 27.739 0.034 . 1 . . . . . 14 ILE CG1 . 50487 2 169 . 1 . 1 14 14 ILE CG2 C 13 17.359 0.000 . 1 . . . . . 14 ILE CG2 . 50487 2 170 . 1 . 1 14 14 ILE CD1 C 13 12.779 0.000 . 1 . . . . . 14 ILE CD1 . 50487 2 171 . 1 . 1 15 15 SER H H 1 8.547 0.001 . 1 . . . . . 15 SER H . 50487 2 172 . 1 . 1 15 15 SER HB2 H 1 3.833 0.000 . 2 . . . . . 15 SER HB2 . 50487 2 173 . 1 . 1 15 15 SER HB3 H 1 3.885 0.007 . 2 . . . . . 15 SER HB3 . 50487 2 174 . 1 . 1 15 15 SER CB C 13 63.302 0.085 . 1 . . . . . 15 SER CB . 50487 2 175 . 1 . 1 16 16 PRO HA H 1 4.431 0.003 . 1 . . . . . 16 PRO HA . 50487 2 176 . 1 . 1 16 16 PRO HB2 H 1 1.930 0.005 . 2 . . . . . 16 PRO HB2 . 50487 2 177 . 1 . 1 16 16 PRO HB3 H 1 2.309 0.007 . 2 . . . . . 16 PRO HB3 . 50487 2 178 . 1 . 1 16 16 PRO HG2 H 1 2.028 0.005 . 2 . . . . . 16 PRO HG2 . 50487 2 179 . 1 . 1 16 16 PRO HG3 H 1 2.028 0.005 . 2 . . . . . 16 PRO HG3 . 50487 2 180 . 1 . 1 16 16 PRO HD2 H 1 3.752 0.004 . 2 . . . . . 16 PRO HD2 . 50487 2 181 . 1 . 1 16 16 PRO HD3 H 1 3.861 0.004 . 2 . . . . . 16 PRO HD3 . 50487 2 182 . 1 . 1 16 16 PRO CA C 13 63.365 0.037 . 1 . . . . . 16 PRO CA . 50487 2 183 . 1 . 1 16 16 PRO CB C 13 32.237 0.006 . 1 . . . . . 16 PRO CB . 50487 2 184 . 1 . 1 16 16 PRO CG C 13 27.426 0.000 . 1 . . . . . 16 PRO CG . 50487 2 185 . 1 . 1 16 16 PRO CD C 13 50.911 0.028 . 1 . . . . . 16 PRO CD . 50487 2 186 . 1 . 1 17 17 ORN H H 1 8.449 0.001 . 1 . . . . . 17 ORN H . 50487 2 187 . 1 . 1 17 17 ORN HA H 1 4.378 0.002 . 1 . . . . . 17 ORN HA . 50487 2 188 . 1 . 1 17 17 ORN HB2 H 1 1.785 0.005 . 2 . . . . . 17 ORN HB2 . 50487 2 189 . 1 . 1 17 17 ORN HB3 H 1 1.884 0.007 . 2 . . . . . 17 ORN HB3 . 50487 2 190 . 1 . 1 17 17 ORN HG2 H 1 1.761 0.000 . 2 . . . . . 17 ORN HG2 . 50487 2 191 . 1 . 1 17 17 ORN HG3 H 1 1.761 0.000 . 2 . . . . . 17 ORN HG3 . 50487 2 192 . 1 . 1 17 17 ORN HD2 H 1 3.027 0.000 . 2 . . . . . 17 ORN HD2 . 50487 2 193 . 1 . 1 17 17 ORN HD3 H 1 3.027 0.000 . 2 . . . . . 17 ORN HD3 . 50487 2 194 . 1 . 1 17 17 ORN CA C 13 56.060 0.071 . 1 . . . . . 17 ORN CA . 50487 2 195 . 1 . 1 17 17 ORN CB C 13 30.577 0.015 . 1 . . . . . 17 ORN CB . 50487 2 196 . 1 . 1 17 17 ORN CG C 13 26.179 0.000 . 1 . . . . . 17 ORN CG . 50487 2 197 . 1 . 1 18 18 THR H H 1 8.142 0.003 . 1 . . . . . 18 THR H . 50487 2 198 . 1 . 1 18 18 THR HA H 1 4.315 0.003 . 1 . . . . . 18 THR HA . 50487 2 199 . 1 . 1 18 18 THR HB H 1 4.167 0.003 . 1 . . . . . 18 THR HB . 50487 2 200 . 1 . 1 18 18 THR HG21 H 1 1.189 0.002 . 1 . . . . . 18 THR QG2 . 50487 2 201 . 1 . 1 18 18 THR HG22 H 1 1.189 0.002 . 1 . . . . . 18 THR QG2 . 50487 2 202 . 1 . 1 18 18 THR HG23 H 1 1.189 0.002 . 1 . . . . . 18 THR QG2 . 50487 2 203 . 1 . 1 18 18 THR CA C 13 62.029 0.069 . 1 . . . . . 18 THR CA . 50487 2 204 . 1 . 1 18 18 THR CB C 13 69.900 0.097 . 1 . . . . . 18 THR CB . 50487 2 205 . 1 . 1 18 18 THR CG2 C 13 21.655 0.000 . 1 . . . . . 18 THR CG2 . 50487 2 206 . 1 . 1 19 19 ILE H H 1 8.211 0.001 . 1 . . . . . 19 ILE H . 50487 2 207 . 1 . 1 19 19 ILE HA H 1 4.142 0.008 . 1 . . . . . 19 ILE HA . 50487 2 208 . 1 . 1 19 19 ILE HB H 1 1.845 0.005 . 1 . . . . . 19 ILE HB . 50487 2 209 . 1 . 1 19 19 ILE HG12 H 1 1.172 0.006 . 2 . . . . . 19 ILE HG12 . 50487 2 210 . 1 . 1 19 19 ILE HG13 H 1 1.472 0.007 . 2 . . . . . 19 ILE HG13 . 50487 2 211 . 1 . 1 19 19 ILE HG21 H 1 0.907 0.002 . 1 . . . . . 19 ILE QG2 . 50487 2 212 . 1 . 1 19 19 ILE HG22 H 1 0.907 0.002 . 1 . . . . . 19 ILE QG2 . 50487 2 213 . 1 . 1 19 19 ILE HG23 H 1 0.907 0.002 . 1 . . . . . 19 ILE QG2 . 50487 2 214 . 1 . 1 19 19 ILE HD11 H 1 0.861 0.007 . 1 . . . . . 19 ILE QD1 . 50487 2 215 . 1 . 1 19 19 ILE HD12 H 1 0.861 0.007 . 1 . . . . . 19 ILE QD1 . 50487 2 216 . 1 . 1 19 19 ILE HD13 H 1 0.861 0.007 . 1 . . . . . 19 ILE QD1 . 50487 2 217 . 1 . 1 19 19 ILE CA C 13 61.038 0.067 . 1 . . . . . 19 ILE CA . 50487 2 218 . 1 . 1 19 19 ILE CB C 13 38.919 0.000 . 1 . . . . . 19 ILE CB . 50487 2 219 . 1 . 1 19 19 ILE CG1 C 13 27.329 0.006 . 1 . . . . . 19 ILE CG1 . 50487 2 220 . 1 . 1 19 19 ILE CG2 C 13 17.468 0.000 . 1 . . . . . 19 ILE CG2 . 50487 2 221 . 1 . 1 19 19 ILE CD1 C 13 12.941 0.000 . 1 . . . . . 19 ILE CD1 . 50487 2 222 . 1 . 1 20 20 ALA H H 1 8.339 0.004 . 1 . . . . . 20 ALA H . 50487 2 223 . 1 . 1 20 20 ALA HA H 1 4.316 0.003 . 1 . . . . . 20 ALA HA . 50487 2 224 . 1 . 1 20 20 ALA HB1 H 1 1.372 0.004 . 1 . . . . . 20 ALA HB# . 50487 2 225 . 1 . 1 20 20 ALA HB2 H 1 1.372 0.004 . 1 . . . . . 20 ALA HB# . 50487 2 226 . 1 . 1 20 20 ALA HB3 H 1 1.372 0.004 . 1 . . . . . 20 ALA HB# . 50487 2 227 . 1 . 1 20 20 ALA CA C 13 52.414 0.069 . 1 . . . . . 20 ALA CA . 50487 2 228 . 1 . 1 20 20 ALA CB C 13 19.273 0.000 . 1 . . . . . 20 ALA CB . 50487 2 229 . 1 . 1 21 21 MET H H 1 8.313 0.002 . 1 . . . . . 21 MET H . 50487 2 230 . 1 . 1 21 21 MET HA H 1 4.418 0.002 . 1 . . . . . 21 MET HA . 50487 2 231 . 1 . 1 21 21 MET HB2 H 1 2.005 0.002 . 2 . . . . . 21 MET HB2 . 50487 2 232 . 1 . 1 21 21 MET HB3 H 1 2.051 0.002 . 2 . . . . . 21 MET HB3 . 50487 2 233 . 1 . 1 21 21 MET HG2 H 1 2.553 0.001 . 2 . . . . . 21 MET HG2 . 50487 2 234 . 1 . 1 21 21 MET HG3 H 1 2.607 0.001 . 2 . . . . . 21 MET HG3 . 50487 2 235 . 1 . 1 21 21 MET HE1 H 1 2.095 0.000 . 1 . . . . . 21 MET HE# . 50487 2 236 . 1 . 1 21 21 MET HE2 H 1 2.095 0.000 . 1 . . . . . 21 MET HE# . 50487 2 237 . 1 . 1 21 21 MET HE3 H 1 2.095 0.000 . 1 . . . . . 21 MET HE# . 50487 2 238 . 1 . 1 21 21 MET CA C 13 55.535 0.081 . 1 . . . . . 21 MET CA . 50487 2 239 . 1 . 1 21 21 MET CB C 13 33.144 0.001 . 1 . . . . . 21 MET CB . 50487 2 240 . 1 . 1 21 21 MET CG C 13 32.006 0.006 . 1 . . . . . 21 MET CG . 50487 2 241 . 1 . 1 21 21 MET CE C 13 17.021 0.000 . 1 . . . . . 21 MET CE . 50487 2 242 . 1 . 1 22 22 ORN H H 1 8.361 0.001 . 1 . . . . . 22 ORN H . 50487 2 243 . 1 . 1 22 22 ORN HA H 1 4.323 0.003 . 1 . . . . . 22 ORN HA . 50487 2 244 . 1 . 1 22 22 ORN HB2 H 1 1.765 0.005 . 2 . . . . . 22 ORN HB2 . 50487 2 245 . 1 . 1 22 22 ORN HB3 H 1 1.860 0.005 . 2 . . . . . 22 ORN HB3 . 50487 2 246 . 1 . 1 22 22 ORN HG2 H 1 1.733 0.002 . 2 . . . . . 22 ORN HG2 . 50487 2 247 . 1 . 1 22 22 ORN HG3 H 1 1.733 0.002 . 2 . . . . . 22 ORN HG3 . 50487 2 248 . 1 . 1 22 22 ORN HD2 H 1 3.018 0.003 . 2 . . . . . 22 ORN HD2 . 50487 2 249 . 1 . 1 22 22 ORN HD3 H 1 3.018 0.003 . 2 . . . . . 22 ORN HD3 . 50487 2 250 . 1 . 1 22 22 ORN CA C 13 55.844 0.073 . 1 . . . . . 22 ORN CA . 50487 2 251 . 1 . 1 22 22 ORN CB C 13 30.700 0.006 . 1 . . . . . 22 ORN CB . 50487 2 252 . 1 . 1 22 22 ORN CG C 13 26.152 0.000 . 1 . . . . . 22 ORN CG . 50487 2 253 . 1 . 1 23 23 ALA H H 1 8.340 0.008 . 1 . . . . . 23 ALA H . 50487 2 254 . 1 . 1 23 23 ALA HA H 1 4.316 0.003 . 1 . . . . . 23 ALA HA . 50487 2 255 . 1 . 1 23 23 ALA HB1 H 1 1.371 0.003 . 1 . . . . . 23 ALA HB# . 50487 2 256 . 1 . 1 23 23 ALA HB2 H 1 1.371 0.003 . 1 . . . . . 23 ALA HB# . 50487 2 257 . 1 . 1 23 23 ALA HB3 H 1 1.371 0.003 . 1 . . . . . 23 ALA HB# . 50487 2 258 . 1 . 1 23 23 ALA CA C 13 52.410 0.064 . 1 . . . . . 23 ALA CA . 50487 2 259 . 1 . 1 23 23 ALA CB C 13 19.287 0.000 . 1 . . . . . 23 ALA CB . 50487 2 260 . 1 . 1 24 24 ILE H H 1 8.161 0.005 . 1 . . . . . 24 ILE H . 50487 2 261 . 1 . 1 24 24 ILE HA H 1 4.121 0.002 . 1 . . . . . 24 ILE HA . 50487 2 262 . 1 . 1 24 24 ILE HB H 1 1.825 0.001 . 1 . . . . . 24 ILE HB . 50487 2 263 . 1 . 1 24 24 ILE HG12 H 1 1.173 0.007 . 2 . . . . . 24 ILE HG12 . 50487 2 264 . 1 . 1 24 24 ILE HG13 H 1 1.466 0.004 . 2 . . . . . 24 ILE HG13 . 50487 2 265 . 1 . 1 24 24 ILE HG21 H 1 0.884 0.001 . 1 . . . . . 24 ILE QG2 . 50487 2 266 . 1 . 1 24 24 ILE HG22 H 1 0.884 0.001 . 1 . . . . . 24 ILE QG2 . 50487 2 267 . 1 . 1 24 24 ILE HG23 H 1 0.884 0.001 . 1 . . . . . 24 ILE QG2 . 50487 2 268 . 1 . 1 24 24 ILE HD11 H 1 0.857 0.002 . 1 . . . . . 24 ILE QD1 . 50487 2 269 . 1 . 1 24 24 ILE HD12 H 1 0.857 0.002 . 1 . . . . . 24 ILE QD1 . 50487 2 270 . 1 . 1 24 24 ILE HD13 H 1 0.857 0.002 . 1 . . . . . 24 ILE QD1 . 50487 2 271 . 1 . 1 24 24 ILE CA C 13 61.183 0.087 . 1 . . . . . 24 ILE CA . 50487 2 272 . 1 . 1 24 24 ILE CB C 13 38.911 0.000 . 1 . . . . . 24 ILE CB . 50487 2 273 . 1 . 1 24 24 ILE CG1 C 13 27.329 0.006 . 1 . . . . . 24 ILE CG1 . 50487 2 274 . 1 . 1 24 24 ILE CG2 C 13 17.602 0.000 . 1 . . . . . 24 ILE CG2 . 50487 2 275 . 1 . 1 24 24 ILE CD1 C 13 12.941 0.000 . 1 . . . . . 24 ILE CD1 . 50487 2 276 . 1 . 1 25 25 ASN H H 1 8.450 0.001 . 1 . . . . . 25 ASN H . 50487 2 277 . 1 . 1 25 25 ASN HA H 1 4.671 0.002 . 1 . . . . . 25 ASN HA . 50487 2 278 . 1 . 1 25 25 ASN HB2 H 1 2.675 0.002 . 2 . . . . . 25 ASN HB2 . 50487 2 279 . 1 . 1 25 25 ASN HB3 H 1 2.723 0.000 . 2 . . . . . 25 ASN HB3 . 50487 2 280 . 1 . 1 25 25 ASN HD21 H 1 6.891 0.001 . 2 . . . . . 25 ASN HD21 . 50487 2 281 . 1 . 1 25 25 ASN HD22 H 1 7.550 0.000 . 2 . . . . . 25 ASN HD22 . 50487 2 282 . 1 . 1 25 25 ASN CA C 13 52.972 0.000 . 1 . . . . . 25 ASN CA . 50487 2 283 . 1 . 1 25 25 ASN CB C 13 39.037 0.003 . 1 . . . . . 25 ASN CB . 50487 2 284 . 1 . 1 26 26 ASN H H 1 8.349 0.001 . 1 . . . . . 26 ASN H . 50487 2 285 . 1 . 1 26 26 ASN HA H 1 4.667 0.008 . 1 . . . . . 26 ASN HA . 50487 2 286 . 1 . 1 26 26 ASN HB2 H 1 2.677 0.001 . 2 . . . . . 26 ASN HB2 . 50487 2 287 . 1 . 1 26 26 ASN HB3 H 1 2.737 0.002 . 2 . . . . . 26 ASN HB3 . 50487 2 288 . 1 . 1 26 26 ASN HD21 H 1 6.840 0.001 . 2 . . . . . 26 ASN HD21 . 50487 2 289 . 1 . 1 26 26 ASN HD22 H 1 7.516 0.000 . 2 . . . . . 26 ASN HD22 . 50487 2 290 . 1 . 1 26 26 ASN CA C 13 52.972 0.000 . 1 . . . . . 26 ASN CA . 50487 2 291 . 1 . 1 26 26 ASN CB C 13 38.806 0.001 . 1 . . . . . 26 ASN CB . 50487 2 292 . 1 . 1 27 27 TYR H H 1 8.109 0.001 . 1 . . . . . 27 TYR H . 50487 2 293 . 1 . 1 27 27 TYR HA H 1 4.442 0.003 . 1 . . . . . 27 TYR HA . 50487 2 294 . 1 . 1 27 27 TYR HB2 H 1 2.899 0.001 . 2 . . . . . 27 TYR HB2 . 50487 2 295 . 1 . 1 27 27 TYR HB3 H 1 2.899 0.001 . 2 . . . . . 27 TYR HB3 . 50487 2 296 . 1 . 1 27 27 TYR HD1 H 1 7.033 0.003 . 1 . . . . . 27 TYR HD1 . 50487 2 297 . 1 . 1 27 27 TYR HD2 H 1 7.033 0.003 . 1 . . . . . 27 TYR HD2 . 50487 2 298 . 1 . 1 27 27 TYR HE1 H 1 6.791 0.001 . 1 . . . . . 27 TYR HE1 . 50487 2 299 . 1 . 1 27 27 TYR HE2 H 1 6.791 0.001 . 1 . . . . . 27 TYR HE2 . 50487 2 300 . 1 . 1 27 27 TYR CA C 13 58.230 0.073 . 1 . . . . . 27 TYR CA . 50487 2 301 . 1 . 1 27 27 TYR CB C 13 38.536 0.000 . 1 . . . . . 27 TYR CB . 50487 2 302 . 1 . 1 27 27 TYR CD1 C 13 133.214 0.000 . 1 . . . . . 27 TYR CD1 . 50487 2 303 . 1 . 1 27 27 TYR CD2 C 13 133.214 0.000 . 1 . . . . . 27 TYR CD2 . 50487 2 304 . 1 . 1 27 27 TYR CE1 C 13 118.298 0.000 . 1 . . . . . 27 TYR CE1 . 50487 2 305 . 1 . 1 27 27 TYR CE2 C 13 118.298 0.000 . 1 . . . . . 27 TYR CE2 . 50487 2 306 . 1 . 1 28 28 ORN H H 1 8.085 0.001 . 1 . . . . . 28 ORN H . 50487 2 307 . 1 . 1 28 28 ORN HA H 1 4.253 0.004 . 1 . . . . . 28 ORN HA . 50487 2 308 . 1 . 1 28 28 ORN HB2 H 1 1.634 0.004 . 2 . . . . . 28 ORN HB2 . 50487 2 309 . 1 . 1 28 28 ORN HB3 H 1 1.732 0.004 . 2 . . . . . 28 ORN HB3 . 50487 2 310 . 1 . 1 28 28 ORN HG2 H 1 1.577 0.002 . 2 . . . . . 28 ORN HG2 . 50487 2 311 . 1 . 1 28 28 ORN HG3 H 1 1.577 0.002 . 2 . . . . . 28 ORN HG3 . 50487 2 312 . 1 . 1 28 28 ORN HD2 H 1 2.954 0.002 . 2 . . . . . 28 ORN HD2 . 50487 2 313 . 1 . 1 28 28 ORN HD3 H 1 2.954 0.002 . 2 . . . . . 28 ORN HD3 . 50487 2 314 . 1 . 1 28 28 ORN CA C 13 55.612 0.083 . 1 . . . . . 28 ORN CA . 50487 2 315 . 1 . 1 28 28 ORN CB C 13 30.534 0.020 . 1 . . . . . 28 ORN CB . 50487 2 316 . 1 . 1 28 28 ORN CG C 13 26.031 0.000 . 1 . . . . . 28 ORN CG . 50487 2 317 . 1 . 1 28 28 ORN CD C 13 41.829 0.000 . 1 . . . . . 28 ORN CD . 50487 2 318 . 1 . 1 29 29 TRP H H 1 8.080 0.000 . 1 . . . . . 29 TRP H . 50487 2 319 . 1 . 1 29 29 TRP HA H 1 4.547 0.007 . 1 . . . . . 29 TRP HA . 50487 2 320 . 1 . 1 29 29 TRP HB2 H 1 3.265 0.001 . 2 . . . . . 29 TRP HB2 . 50487 2 321 . 1 . 1 29 29 TRP HB3 H 1 3.265 0.001 . 2 . . . . . 29 TRP HB3 . 50487 2 322 . 1 . 1 29 29 TRP HD1 H 1 7.272 0.002 . 1 . . . . . 29 TRP HD1 . 50487 2 323 . 1 . 1 29 29 TRP HE1 H 1 10.154 0.001 . 1 . . . . . 29 TRP HE1 . 50487 2 324 . 1 . 1 29 29 TRP HE3 H 1 7.645 0.002 . 1 . . . . . 29 TRP HE3 . 50487 2 325 . 1 . 1 29 29 TRP HZ2 H 1 7.465 0.004 . 1 . . . . . 29 TRP HZ2 . 50487 2 326 . 1 . 1 29 29 TRP HZ3 H 1 7.167 0.001 . 1 . . . . . 29 TRP HZ3 . 50487 2 327 . 1 . 1 29 29 TRP HH2 H 1 7.228 0.002 . 1 . . . . . 29 TRP HH2 . 50487 2 328 . 1 . 1 29 29 TRP CA C 13 57.569 0.000 . 1 . . . . . 29 TRP CA . 50487 2 329 . 1 . 1 29 29 TRP CB C 13 29.583 0.000 . 1 . . . . . 29 TRP CB . 50487 2 330 . 1 . 1 29 29 TRP CD1 C 13 127.454 0.000 . 1 . . . . . 29 TRP CD1 . 50487 2 331 . 1 . 1 29 29 TRP CE3 C 13 121.106 0.000 . 1 . . . . . 29 TRP CE3 . 50487 2 332 . 1 . 1 29 29 TRP CZ2 C 13 114.758 0.000 . 1 . . . . . 29 TRP CZ2 . 50487 2 333 . 1 . 1 29 29 TRP CZ3 C 13 122.250 0.000 . 1 . . . . . 29 TRP CZ3 . 50487 2 334 . 1 . 1 29 29 TRP CH2 C 13 124.834 0.000 . 1 . . . . . 29 TRP CH2 . 50487 2 335 . 1 . 1 30 30 ORN H H 1 8.063 0.001 . 1 . . . . . 30 ORN H . 50487 2 336 . 1 . 1 30 30 ORN HA H 1 4.155 0.004 . 1 . . . . . 30 ORN HA . 50487 2 337 . 1 . 1 30 30 ORN HB2 H 1 1.565 0.003 . 2 . . . . . 30 ORN HB2 . 50487 2 338 . 1 . 1 30 30 ORN HB3 H 1 1.756 0.002 . 2 . . . . . 30 ORN HB3 . 50487 2 339 . 1 . 1 30 30 ORN HG2 H 1 1.548 0.002 . 2 . . . . . 30 ORN HG2 . 50487 2 340 . 1 . 1 30 30 ORN HG3 H 1 1.548 0.002 . 2 . . . . . 30 ORN HG3 . 50487 2 341 . 1 . 1 30 30 ORN HD2 H 1 2.922 0.003 . 2 . . . . . 30 ORN HD2 . 50487 2 342 . 1 . 1 30 30 ORN HD3 H 1 2.922 0.003 . 2 . . . . . 30 ORN HD3 . 50487 2 343 . 1 . 1 30 30 ORN CA C 13 55.481 0.106 . 1 . . . . . 30 ORN CA . 50487 2 344 . 1 . 1 30 30 ORN CB C 13 30.670 0.021 . 1 . . . . . 30 ORN CB . 50487 2 345 . 1 . 1 30 30 ORN CG C 13 25.935 0.000 . 1 . . . . . 30 ORN CG . 50487 2 346 . 1 . 1 30 30 ORN CD C 13 41.832 0.000 . 1 . . . . . 30 ORN CD . 50487 2 347 . 1 . 1 31 31 NH2 HN1 H 1 6.812 0.002 . 2 . . . . . 31 NH2 HN1 . 50487 2 348 . 1 . 1 31 31 NH2 HN2 H 1 6.881 0.000 . 2 . . . . . 31 NH2 HN2 . 50487 2 stop_ save_