################################### # 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 50489 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name OpOrn-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' . . . 50489 1 3 '2D 1H-1H TOCSY' . . . 50489 1 4 '2D 1H-1H NOESY' . . . 50489 1 5 '2D 1H-13C HSQC aliphatic' . . . 50489 1 6 '2D 1H-13C HSQC aromatic' . . . 50489 1 8 '2D 1H-1H TOCSY' . . . 50489 1 10 '2D 1H-13C HSQC aliphatic' . . . 50489 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 . . 50489 1 2 $software_2 . . 50489 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 4.354 0.001 . 1 . . . . . 1 ORN HA . 50489 1 2 . 1 . 1 1 1 ORN HB2 H 1 1.908 0.000 . 2 . . . . . 1 ORN HB2 . 50489 1 3 . 1 . 1 1 1 ORN HB3 H 1 1.908 0.000 . 2 . . . . . 1 ORN HB3 . 50489 1 4 . 1 . 1 1 1 ORN HG2 H 1 1.743 0.000 . 2 . . . . . 1 ORN HG2 . 50489 1 5 . 1 . 1 1 1 ORN HG3 H 1 1.743 0.000 . 2 . . . . . 1 ORN HG3 . 50489 1 6 . 1 . 1 1 1 ORN HD2 H 1 3.008 0.004 . 2 . . . . . 1 ORN HD2 . 50489 1 7 . 1 . 1 1 1 ORN HD3 H 1 3.008 0.004 . 2 . . . . . 1 ORN HD3 . 50489 1 8 . 1 . 1 1 1 ORN CA C 13 54.244 0.053 . 1 . . . . . 1 ORN CA . 50489 1 9 . 1 . 1 1 1 ORN CB C 13 29.396 0.000 . 1 . . . . . 1 ORN CB . 50489 1 10 . 1 . 1 1 1 ORN CG C 13 25.140 0.000 . 1 . . . . . 1 ORN CG . 50489 1 11 . 1 . 1 1 1 ORN CD C 13 41.784 0.000 . 1 . . . . . 1 ORN CD . 50489 1 12 . 1 . 1 2 2 DPR HA H 1 4.380 0.001 . 1 . . . . . 2 DPRO HA . 50489 1 13 . 1 . 1 2 2 DPR HB2 H 1 1.315 0.008 . 2 . . . . . 2 DPRO HB2 . 50489 1 14 . 1 . 1 2 2 DPR HB3 H 1 2.044 0.002 . 2 . . . . . 2 DPRO HB3 . 50489 1 15 . 1 . 1 2 2 DPR HG2 H 1 1.667 0.002 . 2 . . . . . 2 DPRO HG2 . 50489 1 16 . 1 . 1 2 2 DPR HG3 H 1 1.852 0.004 . 2 . . . . . 2 DPRO HG3 . 50489 1 17 . 1 . 1 2 2 DPR HD2 H 1 3.542 0.003 . 2 . . . . . 2 DPRO HD2 . 50489 1 18 . 1 . 1 2 2 DPR HD3 H 1 3.604 0.003 . 2 . . . . . 2 DPRO HD3 . 50489 1 19 . 1 . 1 2 2 DPR CA C 13 63.318 0.027 . 1 . . . . . 2 DPRO CA . 50489 1 20 . 1 . 1 2 2 DPR CB C 13 32.486 0.002 . 1 . . . . . 2 DPRO CB . 50489 1 21 . 1 . 1 2 2 DPR CG C 13 26.880 0.006 . 1 . . . . . 2 DPRO CG . 50489 1 22 . 1 . 1 2 2 DPR CD C 13 50.497 0.000 . 1 . . . . . 2 DPRO CD . 50489 1 23 . 1 . 1 3 3 PHE H H 1 8.680 0.003 . 1 . . . . . 3 PHE H . 50489 1 24 . 1 . 1 3 3 PHE HA H 1 5.027 0.002 . 1 . . . . . 3 PHE HA . 50489 1 25 . 1 . 1 3 3 PHE HB2 H 1 2.678 0.002 . 2 . . . . . 3 PHE HB2 . 50489 1 26 . 1 . 1 3 3 PHE HB3 H 1 3.260 0.004 . 2 . . . . . 3 PHE HB3 . 50489 1 27 . 1 . 1 3 3 PHE HD1 H 1 7.114 0.001 . 1 . . . . . 3 PHE HD1 . 50489 1 28 . 1 . 1 3 3 PHE HD2 H 1 7.114 0.001 . 1 . . . . . 3 PHE HD2 . 50489 1 29 . 1 . 1 3 3 PHE HE1 H 1 7.308 0.002 . 1 . . . . . 3 PHE HE1 . 50489 1 30 . 1 . 1 3 3 PHE HE2 H 1 7.308 0.002 . 1 . . . . . 3 PHE HE2 . 50489 1 31 . 1 . 1 3 3 PHE HZ H 1 7.271 0.006 . 1 . . . . . 3 PHE HZ . 50489 1 32 . 1 . 1 3 3 PHE CA C 13 56.684 0.000 . 1 . . . . . 3 PHE CA . 50489 1 33 . 1 . 1 3 3 PHE CB C 13 40.909 0.005 . 1 . . . . . 3 PHE CB . 50489 1 34 . 1 . 1 3 3 PHE CD1 C 13 131.864 0.000 . 1 . . . . . 3 PHE CD1 . 50489 1 35 . 1 . 1 3 3 PHE CD2 C 13 131.864 0.000 . 1 . . . . . 3 PHE CD2 . 50489 1 36 . 1 . 1 3 3 PHE CE1 C 13 131.468 0.000 . 1 . . . . . 3 PHE CE1 . 50489 1 37 . 1 . 1 3 3 PHE CE2 C 13 131.468 0.000 . 1 . . . . . 3 PHE CE2 . 50489 1 38 . 1 . 1 3 3 PHE CZ C 13 129.900 0.000 . 1 . . . . . 3 PHE CZ . 50489 1 39 . 1 . 1 4 4 THR H H 1 8.646 0.001 . 1 . . . . . 4 THR H . 50489 1 40 . 1 . 1 4 4 THR HA H 1 4.423 0.003 . 1 . . . . . 4 THR HA . 50489 1 41 . 1 . 1 4 4 THR HB H 1 4.464 0.003 . 1 . . . . . 4 THR HB . 50489 1 42 . 1 . 1 4 4 THR HG21 H 1 1.288 0.002 . 1 . . . . . 4 THR QG2 . 50489 1 43 . 1 . 1 4 4 THR HG22 H 1 1.288 0.002 . 1 . . . . . 4 THR QG2 . 50489 1 44 . 1 . 1 4 4 THR HG23 H 1 1.288 0.002 . 1 . . . . . 4 THR QG2 . 50489 1 45 . 1 . 1 4 4 THR CA C 13 61.587 0.010 . 1 . . . . . 4 THR CA . 50489 1 46 . 1 . 1 4 4 THR CB C 13 70.569 0.010 . 1 . . . . . 4 THR CB . 50489 1 47 . 1 . 1 4 4 THR CG2 C 13 21.706 0.000 . 1 . . . . . 4 THR CG2 . 50489 1 48 . 1 . 1 5 5 ORN H H 1 8.866 0.000 . 1 . . . . . 5 ORN H . 50489 1 49 . 1 . 1 5 5 ORN HA H 1 4.282 0.004 . 1 . . . . . 5 ORN HA . 50489 1 50 . 1 . 1 5 5 ORN HB2 H 1 1.892 0.003 . 2 . . . . . 5 ORN HB2 . 50489 1 51 . 1 . 1 5 5 ORN HB3 H 1 1.892 0.003 . 2 . . . . . 5 ORN HB3 . 50489 1 52 . 1 . 1 5 5 ORN HG2 H 1 1.761 0.002 . 2 . . . . . 5 ORN HG2 . 50489 1 53 . 1 . 1 5 5 ORN HG3 H 1 1.833 0.000 . 2 . . . . . 5 ORN HG3 . 50489 1 54 . 1 . 1 5 5 ORN HD2 H 1 3.020 0.003 . 2 . . . . . 5 ORN HD2 . 50489 1 55 . 1 . 1 5 5 ORN HD3 H 1 3.020 0.003 . 2 . . . . . 5 ORN HD3 . 50489 1 56 . 1 . 1 5 5 ORN HE1 H 1 7.704 0.000 . 2 . . . . . 5 ORN QE . 50489 1 57 . 1 . 1 5 5 ORN HE2 H 1 7.704 0.000 . 2 . . . . . 5 ORN QE . 50489 1 58 . 1 . 1 5 5 ORN CA C 13 57.953 0.023 . 1 . . . . . 5 ORN CA . 50489 1 59 . 1 . 1 5 5 ORN CB C 13 30.264 0.000 . 1 . . . . . 5 ORN CB . 50489 1 60 . 1 . 1 5 5 ORN CG C 13 26.313 0.000 . 1 . . . . . 5 ORN CG . 50489 1 61 . 1 . 1 5 5 ORN CD C 13 41.881 0.000 . 1 . . . . . 5 ORN CD . 50489 1 62 . 1 . 1 6 6 ALA H H 1 8.617 0.000 . 1 . . . . . 6 ALA H . 50489 1 63 . 1 . 1 6 6 ALA HA H 1 4.265 0.003 . 1 . . . . . 6 ALA HA . 50489 1 64 . 1 . 1 6 6 ALA HB1 H 1 1.388 0.002 . 1 . . . . . 6 ALA HB# . 50489 1 65 . 1 . 1 6 6 ALA HB2 H 1 1.388 0.002 . 1 . . . . . 6 ALA HB# . 50489 1 66 . 1 . 1 6 6 ALA HB3 H 1 1.388 0.002 . 1 . . . . . 6 ALA HB# . 50489 1 67 . 1 . 1 6 6 ALA CA C 13 53.862 0.005 . 1 . . . . . 6 ALA CA . 50489 1 68 . 1 . 1 6 6 ALA CB C 13 18.785 0.000 . 1 . . . . . 6 ALA CB . 50489 1 69 . 1 . 1 7 7 GLN H H 1 8.255 0.001 . 1 . . . . . 7 GLN H . 50489 1 70 . 1 . 1 7 7 GLN HA H 1 4.153 0.002 . 1 . . . . . 7 GLN HA . 50489 1 71 . 1 . 1 7 7 GLN HB2 H 1 1.907 0.003 . 2 . . . . . 7 GLN HB2 . 50489 1 72 . 1 . 1 7 7 GLN HB3 H 1 2.180 0.006 . 2 . . . . . 7 GLN HB3 . 50489 1 73 . 1 . 1 7 7 GLN HG2 H 1 2.325 0.005 . 2 . . . . . 7 GLN HG2 . 50489 1 74 . 1 . 1 7 7 GLN HG3 H 1 2.325 0.005 . 2 . . . . . 7 GLN HG3 . 50489 1 75 . 1 . 1 7 7 GLN HE21 H 1 6.976 0.001 . 2 . . . . . 7 GLN HE21 . 50489 1 76 . 1 . 1 7 7 GLN HE22 H 1 7.620 0.000 . 2 . . . . . 7 GLN HE22 . 50489 1 77 . 1 . 1 7 7 GLN CA C 13 57.186 0.020 . 1 . . . . . 7 GLN CA . 50489 1 78 . 1 . 1 7 7 GLN CB C 13 29.330 0.005 . 1 . . . . . 7 GLN CB . 50489 1 79 . 1 . 1 7 7 GLN CG C 13 34.157 0.000 . 1 . . . . . 7 GLN CG . 50489 1 80 . 1 . 1 8 8 TRP H H 1 8.529 0.001 . 1 . . . . . 8 TRP H . 50489 1 81 . 1 . 1 8 8 TRP HA H 1 4.440 0.004 . 1 . . . . . 8 TRP HA . 50489 1 82 . 1 . 1 8 8 TRP HB2 H 1 3.247 0.001 . 2 . . . . . 8 TRP HB2 . 50489 1 83 . 1 . 1 8 8 TRP HB3 H 1 3.247 0.001 . 2 . . . . . 8 TRP HB3 . 50489 1 84 . 1 . 1 8 8 TRP HD1 H 1 7.113 0.002 . 1 . . . . . 8 TRP HD1 . 50489 1 85 . 1 . 1 8 8 TRP HE1 H 1 10.188 0.002 . 1 . . . . . 8 TRP HE1 . 50489 1 86 . 1 . 1 8 8 TRP HE3 H 1 7.379 0.001 . 1 . . . . . 8 TRP HE3 . 50489 1 87 . 1 . 1 8 8 TRP HZ2 H 1 7.466 0.000 . 1 . . . . . 8 TRP HZ2 . 50489 1 88 . 1 . 1 8 8 TRP HZ3 H 1 7.098 0.003 . 1 . . . . . 8 TRP HZ3 . 50489 1 89 . 1 . 1 8 8 TRP HH2 H 1 7.223 0.000 . 1 . . . . . 8 TRP HH2 . 50489 1 90 . 1 . 1 8 8 TRP CA C 13 58.809 0.018 . 1 . . . . . 8 TRP CA . 50489 1 91 . 1 . 1 8 8 TRP CB C 13 29.740 0.000 . 1 . . . . . 8 TRP CB . 50489 1 92 . 1 . 1 8 8 TRP CD1 C 13 127.377 0.000 . 1 . . . . . 8 TRP CD1 . 50489 1 93 . 1 . 1 8 8 TRP CE3 C 13 120.842 0.000 . 1 . . . . . 8 TRP CE3 . 50489 1 94 . 1 . 1 8 8 TRP CZ2 C 13 114.787 0.000 . 1 . . . . . 8 TRP CZ2 . 50489 1 95 . 1 . 1 8 8 TRP CZ3 C 13 122.116 0.000 . 1 . . . . . 8 TRP CZ3 . 50489 1 96 . 1 . 1 8 8 TRP CH2 C 13 124.836 0.000 . 1 . . . . . 8 TRP CH2 . 50489 1 97 . 1 . 1 9 9 PHE H H 1 8.058 0.001 . 1 . . . . . 9 PHE H . 50489 1 98 . 1 . 1 9 9 PHE HA H 1 4.279 0.005 . 1 . . . . . 9 PHE HA . 50489 1 99 . 1 . 1 9 9 PHE HB2 H 1 2.995 0.003 . 2 . . . . . 9 PHE HB2 . 50489 1 100 . 1 . 1 9 9 PHE HB3 H 1 3.060 0.003 . 2 . . . . . 9 PHE HB3 . 50489 1 101 . 1 . 1 9 9 PHE HD1 H 1 7.191 0.002 . 1 . . . . . 9 PHE HD1 . 50489 1 102 . 1 . 1 9 9 PHE HD2 H 1 7.191 0.002 . 1 . . . . . 9 PHE HD2 . 50489 1 103 . 1 . 1 9 9 PHE HE1 H 1 7.270 0.003 . 1 . . . . . 9 PHE HE1 . 50489 1 104 . 1 . 1 9 9 PHE HE2 H 1 7.270 0.003 . 1 . . . . . 9 PHE HE2 . 50489 1 105 . 1 . 1 9 9 PHE HZ H 1 7.174 0.000 . 1 . . . . . 9 PHE HZ . 50489 1 106 . 1 . 1 9 9 PHE CA C 13 59.276 0.022 . 1 . . . . . 9 PHE CA . 50489 1 107 . 1 . 1 9 9 PHE CB C 13 39.647 0.002 . 1 . . . . . 9 PHE CB . 50489 1 108 . 1 . 1 9 9 PHE CD1 C 13 132.049 0.000 . 1 . . . . . 9 PHE CD1 . 50489 1 109 . 1 . 1 9 9 PHE CD2 C 13 132.049 0.000 . 1 . . . . . 9 PHE CD2 . 50489 1 110 . 1 . 1 9 9 PHE CE1 C 13 131.429 0.000 . 1 . . . . . 9 PHE CE1 . 50489 1 111 . 1 . 1 9 9 PHE CE2 C 13 131.429 0.000 . 1 . . . . . 9 PHE CE2 . 50489 1 112 . 1 . 1 9 9 PHE CZ C 13 129.887 0.000 . 1 . . . . . 9 PHE CZ . 50489 1 113 . 1 . 1 10 10 ALA H H 1 7.933 0.002 . 1 . . . . . 10 ALA H . 50489 1 114 . 1 . 1 10 10 ALA HA H 1 4.113 0.003 . 1 . . . . . 10 ALA HA . 50489 1 115 . 1 . 1 10 10 ALA HB1 H 1 1.417 0.004 . 1 . . . . . 10 ALA HB# . 50489 1 116 . 1 . 1 10 10 ALA HB2 H 1 1.417 0.004 . 1 . . . . . 10 ALA HB# . 50489 1 117 . 1 . 1 10 10 ALA HB3 H 1 1.417 0.004 . 1 . . . . . 10 ALA HB# . 50489 1 118 . 1 . 1 10 10 ALA CA C 13 53.579 0.010 . 1 . . . . . 10 ALA CA . 50489 1 119 . 1 . 1 10 10 ALA CB C 13 18.722 0.000 . 1 . . . . . 10 ALA CB . 50489 1 120 . 1 . 1 11 11 ILE H H 1 7.923 0.001 . 1 . . . . . 11 ILE H . 50489 1 121 . 1 . 1 11 11 ILE HA H 1 3.883 0.003 . 1 . . . . . 11 ILE HA . 50489 1 122 . 1 . 1 11 11 ILE HB H 1 1.728 0.002 . 1 . . . . . 11 ILE HB . 50489 1 123 . 1 . 1 11 11 ILE HG12 H 1 1.064 0.003 . 2 . . . . . 11 ILE HG12 . 50489 1 124 . 1 . 1 11 11 ILE HG13 H 1 1.420 0.003 . 2 . . . . . 11 ILE HG13 . 50489 1 125 . 1 . 1 11 11 ILE HG21 H 1 0.756 0.002 . 1 . . . . . 11 ILE QG2 . 50489 1 126 . 1 . 1 11 11 ILE HG22 H 1 0.756 0.002 . 1 . . . . . 11 ILE QG2 . 50489 1 127 . 1 . 1 11 11 ILE HG23 H 1 0.756 0.002 . 1 . . . . . 11 ILE QG2 . 50489 1 128 . 1 . 1 11 11 ILE HD11 H 1 0.597 0.002 . 1 . . . . . 11 ILE QD1 . 50489 1 129 . 1 . 1 11 11 ILE HD12 H 1 0.597 0.002 . 1 . . . . . 11 ILE QD1 . 50489 1 130 . 1 . 1 11 11 ILE HD13 H 1 0.597 0.002 . 1 . . . . . 11 ILE QD1 . 50489 1 131 . 1 . 1 11 11 ILE CA C 13 62.476 0.040 . 1 . . . . . 11 ILE CA . 50489 1 132 . 1 . 1 11 11 ILE CB C 13 38.639 0.000 . 1 . . . . . 11 ILE CB . 50489 1 133 . 1 . 1 11 11 ILE CG1 C 13 28.227 0.007 . 1 . . . . . 11 ILE CG1 . 50489 1 134 . 1 . 1 11 11 ILE CG2 C 13 17.289 0.000 . 1 . . . . . 11 ILE CG2 . 50489 1 135 . 1 . 1 11 11 ILE CD1 C 13 13.117 0.000 . 1 . . . . . 11 ILE CD1 . 50489 1 136 . 1 . 1 12 12 GLN H H 1 8.109 0.001 . 1 . . . . . 12 GLN H . 50489 1 137 . 1 . 1 12 12 GLN HA H 1 4.075 0.004 . 1 . . . . . 12 GLN HA . 50489 1 138 . 1 . 1 12 12 GLN HB2 H 1 1.772 0.003 . 2 . . . . . 12 GLN HB2 . 50489 1 139 . 1 . 1 12 12 GLN HB3 H 1 1.842 0.003 . 2 . . . . . 12 GLN HB3 . 50489 1 140 . 1 . 1 12 12 GLN HG2 H 1 2.062 0.003 . 2 . . . . . 12 GLN HG2 . 50489 1 141 . 1 . 1 12 12 GLN HG3 H 1 2.092 0.006 . 2 . . . . . 12 GLN HG3 . 50489 1 142 . 1 . 1 12 12 GLN HE21 H 1 6.792 0.005 . 2 . . . . . 12 GLN HE21 . 50489 1 143 . 1 . 1 12 12 GLN HE22 H 1 7.152 0.003 . 2 . . . . . 12 GLN HE22 . 50489 1 144 . 1 . 1 12 12 GLN CA C 13 56.010 0.025 . 1 . . . . . 12 GLN CA . 50489 1 145 . 1 . 1 12 12 GLN CB C 13 29.308 0.007 . 1 . . . . . 12 GLN CB . 50489 1 146 . 1 . 1 12 12 GLN CG C 13 33.703 0.017 . 1 . . . . . 12 GLN CG . 50489 1 147 . 1 . 1 13 13 HIS H H 1 8.269 0.003 . 1 . . . . . 13 HIS H . 50489 1 148 . 1 . 1 13 13 HIS HA H 1 4.582 0.006 . 1 . . . . . 13 HIS HA . 50489 1 149 . 1 . 1 13 13 HIS HB2 H 1 2.944 0.003 . 2 . . . . . 13 HIS HB2 . 50489 1 150 . 1 . 1 13 13 HIS HB3 H 1 3.193 0.003 . 2 . . . . . 13 HIS HB3 . 50489 1 151 . 1 . 1 13 13 HIS HD2 H 1 7.119 0.002 . 1 . . . . . 13 HIS HD2 . 50489 1 152 . 1 . 1 13 13 HIS HE1 H 1 8.395 0.002 . 1 . . . . . 13 HIS HE1 . 50489 1 153 . 1 . 1 13 13 HIS CA C 13 55.573 0.000 . 1 . . . . . 13 HIS CA . 50489 1 154 . 1 . 1 13 13 HIS CB C 13 28.649 0.008 . 1 . . . . . 13 HIS CB . 50489 1 155 . 1 . 1 13 13 HIS CD2 C 13 120.055 0.000 . 1 . . . . . 13 HIS CD2 . 50489 1 156 . 1 . 1 13 13 HIS CE1 C 13 136.198 0.000 . 1 . . . . . 13 HIS CE1 . 50489 1 157 . 1 . 1 14 14 ILE H H 1 8.149 0.001 . 1 . . . . . 14 ILE H . 50489 1 158 . 1 . 1 14 14 ILE HA H 1 4.160 0.005 . 1 . . . . . 14 ILE HA . 50489 1 159 . 1 . 1 14 14 ILE HB H 1 1.790 0.002 . 1 . . . . . 14 ILE HB . 50489 1 160 . 1 . 1 14 14 ILE HG12 H 1 1.143 0.002 . 2 . . . . . 14 ILE HG12 . 50489 1 161 . 1 . 1 14 14 ILE HG13 H 1 1.465 0.002 . 2 . . . . . 14 ILE HG13 . 50489 1 162 . 1 . 1 14 14 ILE HG21 H 1 0.863 0.002 . 1 . . . . . 14 ILE QG2 . 50489 1 163 . 1 . 1 14 14 ILE HG22 H 1 0.863 0.002 . 1 . . . . . 14 ILE QG2 . 50489 1 164 . 1 . 1 14 14 ILE HG23 H 1 0.863 0.002 . 1 . . . . . 14 ILE QG2 . 50489 1 165 . 1 . 1 14 14 ILE HD11 H 1 0.833 0.002 . 1 . . . . . 14 ILE QD1 . 50489 1 166 . 1 . 1 14 14 ILE HD12 H 1 0.833 0.002 . 1 . . . . . 14 ILE QD1 . 50489 1 167 . 1 . 1 14 14 ILE HD13 H 1 0.833 0.002 . 1 . . . . . 14 ILE QD1 . 50489 1 168 . 1 . 1 14 14 ILE CA C 13 61.084 0.020 . 1 . . . . . 14 ILE CA . 50489 1 169 . 1 . 1 14 14 ILE CB C 13 38.834 0.000 . 1 . . . . . 14 ILE CB . 50489 1 170 . 1 . 1 14 14 ILE CG1 C 13 27.381 0.012 . 1 . . . . . 14 ILE CG1 . 50489 1 171 . 1 . 1 14 14 ILE CG2 C 13 17.401 0.000 . 1 . . . . . 14 ILE CG2 . 50489 1 172 . 1 . 1 14 14 ILE CD1 C 13 12.864 0.000 . 1 . . . . . 14 ILE CD1 . 50489 1 173 . 1 . 1 15 15 SER H H 1 8.701 0.000 . 1 . . . . . 15 SER H . 50489 1 174 . 1 . 1 15 15 SER HA H 1 4.749 0.006 . 1 . . . . . 15 SER HA . 50489 1 175 . 1 . 1 15 15 SER HB2 H 1 3.826 0.005 . 2 . . . . . 15 SER HB2 . 50489 1 176 . 1 . 1 15 15 SER HB3 H 1 3.889 0.006 . 2 . . . . . 15 SER HB3 . 50489 1 177 . 1 . 1 15 15 SER CA C 13 56.540 0.000 . 1 . . . . . 15 SER CA . 50489 1 178 . 1 . 1 15 15 SER CB C 13 63.241 0.030 . 1 . . . . . 15 SER CB . 50489 1 179 . 1 . 1 16 16 PRO HA H 1 4.425 0.003 . 1 . . . . . 16 PRO HA . 50489 1 180 . 1 . 1 16 16 PRO HB2 H 1 1.925 0.004 . 2 . . . . . 16 PRO HB2 . 50489 1 181 . 1 . 1 16 16 PRO HB3 H 1 2.310 0.002 . 2 . . . . . 16 PRO HB3 . 50489 1 182 . 1 . 1 16 16 PRO HG2 H 1 2.031 0.003 . 2 . . . . . 16 PRO HG2 . 50489 1 183 . 1 . 1 16 16 PRO HG3 H 1 2.031 0.003 . 2 . . . . . 16 PRO HG3 . 50489 1 184 . 1 . 1 16 16 PRO HD2 H 1 3.751 0.001 . 2 . . . . . 16 PRO HD2 . 50489 1 185 . 1 . 1 16 16 PRO HD3 H 1 3.872 0.002 . 2 . . . . . 16 PRO HD3 . 50489 1 186 . 1 . 1 16 16 PRO CA C 13 63.372 0.030 . 1 . . . . . 16 PRO CA . 50489 1 187 . 1 . 1 16 16 PRO CB C 13 32.302 0.012 . 1 . . . . . 16 PRO CB . 50489 1 188 . 1 . 1 16 16 PRO CG C 13 27.466 0.000 . 1 . . . . . 16 PRO CG . 50489 1 189 . 1 . 1 16 16 PRO CD C 13 50.961 0.004 . 1 . . . . . 16 PRO CD . 50489 1 190 . 1 . 1 17 17 ORN H H 1 8.589 0.001 . 1 . . . . . 17 ORN H . 50489 1 191 . 1 . 1 17 17 ORN HA H 1 4.375 0.003 . 1 . . . . . 17 ORN HA . 50489 1 192 . 1 . 1 17 17 ORN HB2 H 1 1.787 0.004 . 2 . . . . . 17 ORN HB2 . 50489 1 193 . 1 . 1 17 17 ORN HB3 H 1 1.870 0.005 . 2 . . . . . 17 ORN HB3 . 50489 1 194 . 1 . 1 17 17 ORN HG2 H 1 1.756 0.003 . 2 . . . . . 17 ORN HG2 . 50489 1 195 . 1 . 1 17 17 ORN HG3 H 1 1.756 0.003 . 2 . . . . . 17 ORN HG3 . 50489 1 196 . 1 . 1 17 17 ORN HD2 H 1 3.018 0.000 . 2 . . . . . 17 ORN HD2 . 50489 1 197 . 1 . 1 17 17 ORN HD3 H 1 3.018 0.000 . 2 . . . . . 17 ORN HD3 . 50489 1 198 . 1 . 1 17 17 ORN HE1 H 1 7.704 0.000 . 2 . . . . . 17 ORN QE . 50489 1 199 . 1 . 1 17 17 ORN HE2 H 1 7.704 0.000 . 2 . . . . . 17 ORN QE . 50489 1 200 . 1 . 1 17 17 ORN CA C 13 56.102 0.013 . 1 . . . . . 17 ORN CA . 50489 1 201 . 1 . 1 17 17 ORN CB C 13 30.526 0.012 . 1 . . . . . 17 ORN CB . 50489 1 202 . 1 . 1 17 17 ORN CG C 13 26.235 0.000 . 1 . . . . . 17 ORN CG . 50489 1 203 . 1 . 1 18 18 THR H H 1 8.302 0.001 . 1 . . . . . 18 THR H . 50489 1 204 . 1 . 1 18 18 THR HA H 1 4.299 0.002 . 1 . . . . . 18 THR HA . 50489 1 205 . 1 . 1 18 18 THR HB H 1 4.151 0.003 . 1 . . . . . 18 THR HB . 50489 1 206 . 1 . 1 18 18 THR HG21 H 1 1.191 0.002 . 1 . . . . . 18 THR QG2 . 50489 1 207 . 1 . 1 18 18 THR HG22 H 1 1.191 0.002 . 1 . . . . . 18 THR QG2 . 50489 1 208 . 1 . 1 18 18 THR HG23 H 1 1.191 0.002 . 1 . . . . . 18 THR QG2 . 50489 1 209 . 1 . 1 18 18 THR CA C 13 62.184 0.006 . 1 . . . . . 18 THR CA . 50489 1 210 . 1 . 1 18 18 THR CB C 13 70.008 0.038 . 1 . . . . . 18 THR CB . 50489 1 211 . 1 . 1 18 18 THR CG2 C 13 21.767 0.000 . 1 . . . . . 18 THR CG2 . 50489 1 212 . 1 . 1 19 19 ILE H H 1 8.392 0.001 . 1 . . . . . 19 ILE H . 50489 1 213 . 1 . 1 19 19 ILE HA H 1 4.125 0.003 . 1 . . . . . 19 ILE HA . 50489 1 214 . 1 . 1 19 19 ILE HB H 1 1.838 0.003 . 1 . . . . . 19 ILE HB . 50489 1 215 . 1 . 1 19 19 ILE HG12 H 1 1.188 0.003 . 2 . . . . . 19 ILE HG12 . 50489 1 216 . 1 . 1 19 19 ILE HG13 H 1 1.486 0.001 . 2 . . . . . 19 ILE HG13 . 50489 1 217 . 1 . 1 19 19 ILE HG21 H 1 0.911 0.002 . 1 . . . . . 19 ILE QG2 . 50489 1 218 . 1 . 1 19 19 ILE HG22 H 1 0.911 0.002 . 1 . . . . . 19 ILE QG2 . 50489 1 219 . 1 . 1 19 19 ILE HG23 H 1 0.911 0.002 . 1 . . . . . 19 ILE QG2 . 50489 1 220 . 1 . 1 19 19 ILE HD11 H 1 0.859 0.002 . 1 . . . . . 19 ILE QD1 . 50489 1 221 . 1 . 1 19 19 ILE HD12 H 1 0.859 0.002 . 1 . . . . . 19 ILE QD1 . 50489 1 222 . 1 . 1 19 19 ILE HD13 H 1 0.859 0.002 . 1 . . . . . 19 ILE QD1 . 50489 1 223 . 1 . 1 19 19 ILE CA C 13 61.172 0.014 . 1 . . . . . 19 ILE CA . 50489 1 224 . 1 . 1 19 19 ILE CB C 13 38.883 0.000 . 1 . . . . . 19 ILE CB . 50489 1 225 . 1 . 1 19 19 ILE CG1 C 13 27.399 0.019 . 1 . . . . . 19 ILE CG1 . 50489 1 226 . 1 . 1 19 19 ILE CG2 C 13 17.421 0.000 . 1 . . . . . 19 ILE CG2 . 50489 1 227 . 1 . 1 19 19 ILE CD1 C 13 12.948 0.000 . 1 . . . . . 19 ILE CD1 . 50489 1 228 . 1 . 1 20 20 ALA H H 1 8.499 0.002 . 1 . . . . . 20 ALA H . 50489 1 229 . 1 . 1 20 20 ALA HA H 1 4.293 0.005 . 1 . . . . . 20 ALA HA . 50489 1 230 . 1 . 1 20 20 ALA HB1 H 1 1.370 0.003 . 1 . . . . . 20 ALA HB# . 50489 1 231 . 1 . 1 20 20 ALA HB2 H 1 1.370 0.003 . 1 . . . . . 20 ALA HB# . 50489 1 232 . 1 . 1 20 20 ALA HB3 H 1 1.370 0.003 . 1 . . . . . 20 ALA HB# . 50489 1 233 . 1 . 1 20 20 ALA CA C 13 52.533 0.000 . 1 . . . . . 20 ALA CA . 50489 1 234 . 1 . 1 20 20 ALA CB C 13 19.199 0.000 . 1 . . . . . 20 ALA CB . 50489 1 235 . 1 . 1 21 21 MET H H 1 8.483 0.001 . 1 . . . . . 21 MET H . 50489 1 236 . 1 . 1 21 21 MET HA H 1 4.418 0.005 . 1 . . . . . 21 MET HA . 50489 1 237 . 1 . 1 21 21 MET HB2 H 1 2.014 0.003 . 2 . . . . . 21 MET HB2 . 50489 1 238 . 1 . 1 21 21 MET HB3 H 1 2.045 0.006 . 2 . . . . . 21 MET HB3 . 50489 1 239 . 1 . 1 21 21 MET HG2 H 1 2.558 0.004 . 2 . . . . . 21 MET HG2 . 50489 1 240 . 1 . 1 21 21 MET HG3 H 1 2.612 0.007 . 2 . . . . . 21 MET HG3 . 50489 1 241 . 1 . 1 21 21 MET HE1 H 1 2.092 0.000 . 1 . . . . . 21 MET HE# . 50489 1 242 . 1 . 1 21 21 MET HE2 H 1 2.092 0.000 . 1 . . . . . 21 MET HE# . 50489 1 243 . 1 . 1 21 21 MET HE3 H 1 2.092 0.000 . 1 . . . . . 21 MET HE# . 50489 1 244 . 1 . 1 21 21 MET CA C 13 55.519 0.008 . 1 . . . . . 21 MET CA . 50489 1 245 . 1 . 1 21 21 MET CB C 13 33.093 0.002 . 1 . . . . . 21 MET CB . 50489 1 246 . 1 . 1 21 21 MET CG C 13 31.962 0.007 . 1 . . . . . 21 MET CG . 50489 1 247 . 1 . 1 21 21 MET CE C 13 16.993 0.000 . 1 . . . . . 21 MET CE . 50489 1 248 . 1 . 1 22 22 ORN H H 1 8.511 0.001 . 1 . . . . . 22 ORN H . 50489 1 249 . 1 . 1 22 22 ORN HA H 1 4.309 0.001 . 1 . . . . . 22 ORN HA . 50489 1 250 . 1 . 1 22 22 ORN HB2 H 1 1.760 0.000 . 2 . . . . . 22 ORN HB2 . 50489 1 251 . 1 . 1 22 22 ORN HB3 H 1 1.852 0.000 . 2 . . . . . 22 ORN HB3 . 50489 1 252 . 1 . 1 22 22 ORN HG2 H 1 1.738 0.000 . 2 . . . . . 22 ORN HG2 . 50489 1 253 . 1 . 1 22 22 ORN HG3 H 1 1.738 0.000 . 2 . . . . . 22 ORN HG3 . 50489 1 254 . 1 . 1 22 22 ORN HD2 H 1 3.014 0.001 . 2 . . . . . 22 ORN HD2 . 50489 1 255 . 1 . 1 22 22 ORN HD3 H 1 3.014 0.001 . 2 . . . . . 22 ORN HD3 . 50489 1 256 . 1 . 1 22 22 ORN HE1 H 1 7.678 0.000 . 2 . . . . . 22 ORN QE . 50489 1 257 . 1 . 1 22 22 ORN HE2 H 1 7.678 0.000 . 2 . . . . . 22 ORN QE . 50489 1 258 . 1 . 1 22 22 ORN CA C 13 55.914 0.003 . 1 . . . . . 22 ORN CA . 50489 1 259 . 1 . 1 22 22 ORN CB C 13 30.691 0.006 . 1 . . . . . 22 ORN CB . 50489 1 260 . 1 . 1 22 22 ORN CG C 13 26.172 0.000 . 1 . . . . . 22 ORN CG . 50489 1 261 . 1 . 1 23 23 ALA H H 1 8.503 0.003 . 1 . . . . . 23 ALA H . 50489 1 262 . 1 . 1 23 23 ALA HA H 1 4.294 0.005 . 1 . . . . . 23 ALA HA . 50489 1 263 . 1 . 1 23 23 ALA HB1 H 1 1.372 0.004 . 1 . . . . . 23 ALA HB# . 50489 1 264 . 1 . 1 23 23 ALA HB2 H 1 1.372 0.004 . 1 . . . . . 23 ALA HB# . 50489 1 265 . 1 . 1 23 23 ALA HB3 H 1 1.372 0.004 . 1 . . . . . 23 ALA HB# . 50489 1 266 . 1 . 1 23 23 ALA CA C 13 52.533 0.000 . 1 . . . . . 23 ALA CA . 50489 1 267 . 1 . 1 23 23 ALA CB C 13 19.199 0.000 . 1 . . . . . 23 ALA CB . 50489 1 268 . 1 . 1 24 24 ILE H H 1 8.340 0.001 . 1 . . . . . 24 ILE H . 50489 1 269 . 1 . 1 24 24 ILE HA H 1 4.103 0.004 . 1 . . . . . 24 ILE HA . 50489 1 270 . 1 . 1 24 24 ILE HB H 1 1.829 0.006 . 1 . . . . . 24 ILE HB . 50489 1 271 . 1 . 1 24 24 ILE HG12 H 1 1.179 0.004 . 2 . . . . . 24 ILE HG12 . 50489 1 272 . 1 . 1 24 24 ILE HG13 H 1 1.477 0.003 . 2 . . . . . 24 ILE HG13 . 50489 1 273 . 1 . 1 24 24 ILE HG21 H 1 0.886 0.003 . 1 . . . . . 24 ILE QG2 . 50489 1 274 . 1 . 1 24 24 ILE HG22 H 1 0.886 0.003 . 1 . . . . . 24 ILE QG2 . 50489 1 275 . 1 . 1 24 24 ILE HG23 H 1 0.886 0.003 . 1 . . . . . 24 ILE QG2 . 50489 1 276 . 1 . 1 24 24 ILE HD11 H 1 0.841 0.000 . 1 . . . . . 24 ILE QD1 . 50489 1 277 . 1 . 1 24 24 ILE HD12 H 1 0.841 0.000 . 1 . . . . . 24 ILE QD1 . 50489 1 278 . 1 . 1 24 24 ILE HD13 H 1 0.841 0.000 . 1 . . . . . 24 ILE QD1 . 50489 1 279 . 1 . 1 24 24 ILE CA C 13 61.224 0.010 . 1 . . . . . 24 ILE CA . 50489 1 280 . 1 . 1 24 24 ILE CB C 13 38.858 0.000 . 1 . . . . . 24 ILE CB . 50489 1 281 . 1 . 1 24 24 ILE CG1 C 13 27.400 0.019 . 1 . . . . . 24 ILE CG1 . 50489 1 282 . 1 . 1 24 24 ILE CG2 C 13 17.503 0.000 . 1 . . . . . 24 ILE CG2 . 50489 1 283 . 1 . 1 24 24 ILE CD1 C 13 12.906 0.000 . 1 . . . . . 24 ILE CD1 . 50489 1 284 . 1 . 1 25 25 ASN H H 1 8.598 0.001 . 1 . . . . . 25 ASN H . 50489 1 285 . 1 . 1 25 25 ASN HA H 1 4.665 0.004 . 1 . . . . . 25 ASN HA . 50489 1 286 . 1 . 1 25 25 ASN HB2 H 1 2.670 0.003 . 2 . . . . . 25 ASN HB2 . 50489 1 287 . 1 . 1 25 25 ASN HB3 H 1 2.726 0.008 . 2 . . . . . 25 ASN HB3 . 50489 1 288 . 1 . 1 25 25 ASN HD21 H 1 6.981 0.001 . 2 . . . . . 25 ASN HD21 . 50489 1 289 . 1 . 1 25 25 ASN HD22 H 1 7.660 0.002 . 2 . . . . . 25 ASN HD22 . 50489 1 290 . 1 . 1 25 25 ASN CA C 13 53.098 0.000 . 1 . . . . . 25 ASN CA . 50489 1 291 . 1 . 1 25 25 ASN CB C 13 38.999 0.001 . 1 . . . . . 25 ASN CB . 50489 1 292 . 1 . 1 26 26 ASN H H 1 8.502 0.001 . 1 . . . . . 26 ASN H . 50489 1 293 . 1 . 1 26 26 ASN HA H 1 4.679 0.006 . 1 . . . . . 26 ASN HA . 50489 1 294 . 1 . 1 26 26 ASN HB2 H 1 2.680 0.004 . 2 . . . . . 26 ASN HB2 . 50489 1 295 . 1 . 1 26 26 ASN HB3 H 1 2.749 0.004 . 2 . . . . . 26 ASN HB3 . 50489 1 296 . 1 . 1 26 26 ASN HD21 H 1 6.941 0.002 . 2 . . . . . 26 ASN HD21 . 50489 1 297 . 1 . 1 26 26 ASN HD22 H 1 7.639 0.000 . 2 . . . . . 26 ASN HD22 . 50489 1 298 . 1 . 1 26 26 ASN CA C 13 53.032 0.000 . 1 . . . . . 26 ASN CA . 50489 1 299 . 1 . 1 26 26 ASN CB C 13 38.785 0.020 . 1 . . . . . 26 ASN CB . 50489 1 300 . 1 . 1 27 27 TYR H H 1 8.241 0.001 . 1 . . . . . 27 TYR H . 50489 1 301 . 1 . 1 27 27 TYR HA H 1 4.436 0.003 . 1 . . . . . 27 TYR HA . 50489 1 302 . 1 . 1 27 27 TYR HB2 H 1 2.915 0.001 . 2 . . . . . 27 TYR HB2 . 50489 1 303 . 1 . 1 27 27 TYR HB3 H 1 2.915 0.001 . 2 . . . . . 27 TYR HB3 . 50489 1 304 . 1 . 1 27 27 TYR HD1 H 1 7.025 0.001 . 1 . . . . . 27 TYR HD1 . 50489 1 305 . 1 . 1 27 27 TYR HD2 H 1 7.025 0.001 . 1 . . . . . 27 TYR HD2 . 50489 1 306 . 1 . 1 27 27 TYR HE1 H 1 6.784 0.002 . 1 . . . . . 27 TYR HE1 . 50489 1 307 . 1 . 1 27 27 TYR HE2 H 1 6.784 0.002 . 1 . . . . . 27 TYR HE2 . 50489 1 308 . 1 . 1 27 27 TYR CA C 13 58.474 0.015 . 1 . . . . . 27 TYR CA . 50489 1 309 . 1 . 1 27 27 TYR CB C 13 38.510 0.000 . 1 . . . . . 27 TYR CB . 50489 1 310 . 1 . 1 27 27 TYR CD1 C 13 133.238 0.000 . 1 . . . . . 27 TYR CD1 . 50489 1 311 . 1 . 1 27 27 TYR CD2 C 13 133.238 0.000 . 1 . . . . . 27 TYR CD2 . 50489 1 312 . 1 . 1 27 27 TYR CE1 C 13 118.260 0.000 . 1 . . . . . 27 TYR CE1 . 50489 1 313 . 1 . 1 27 27 TYR CE2 C 13 118.260 0.000 . 1 . . . . . 27 TYR CE2 . 50489 1 314 . 1 . 1 28 28 ORN H H 1 8.181 0.001 . 1 . . . . . 28 ORN H . 50489 1 315 . 1 . 1 28 28 ORN HA H 1 4.251 0.005 . 1 . . . . . 28 ORN HA . 50489 1 316 . 1 . 1 28 28 ORN HB2 H 1 1.633 0.009 . 2 . . . . . 28 ORN HB2 . 50489 1 317 . 1 . 1 28 28 ORN HB3 H 1 1.728 0.001 . 2 . . . . . 28 ORN HB3 . 50489 1 318 . 1 . 1 28 28 ORN HG2 H 1 1.577 0.005 . 2 . . . . . 28 ORN HG2 . 50489 1 319 . 1 . 1 28 28 ORN HG3 H 1 1.577 0.005 . 2 . . . . . 28 ORN HG3 . 50489 1 320 . 1 . 1 28 28 ORN HD2 H 1 2.957 0.005 . 2 . . . . . 28 ORN HD2 . 50489 1 321 . 1 . 1 28 28 ORN HD3 H 1 2.957 0.005 . 2 . . . . . 28 ORN HD3 . 50489 1 322 . 1 . 1 28 28 ORN HE1 H 1 7.623 0.000 . 2 . . . . . 28 ORN QE . 50489 1 323 . 1 . 1 28 28 ORN HE2 H 1 7.623 0.000 . 2 . . . . . 28 ORN QE . 50489 1 324 . 1 . 1 28 28 ORN CA C 13 55.595 0.020 . 1 . . . . . 28 ORN CA . 50489 1 325 . 1 . 1 28 28 ORN CB C 13 30.673 0.000 . 1 . . . . . 28 ORN CB . 50489 1 326 . 1 . 1 28 28 ORN CG C 13 26.081 0.000 . 1 . . . . . 28 ORN CG . 50489 1 327 . 1 . 1 28 28 ORN CD C 13 41.803 0.000 . 1 . . . . . 28 ORN CD . 50489 1 328 . 1 . 1 29 29 TRP H H 1 8.257 0.000 . 1 . . . . . 29 TRP H . 50489 1 329 . 1 . 1 29 29 TRP HA H 1 4.507 0.003 . 1 . . . . . 29 TRP HA . 50489 1 330 . 1 . 1 29 29 TRP HB2 H 1 3.265 0.004 . 2 . . . . . 29 TRP HB2 . 50489 1 331 . 1 . 1 29 29 TRP HB3 H 1 3.265 0.004 . 2 . . . . . 29 TRP HB3 . 50489 1 332 . 1 . 1 29 29 TRP HD1 H 1 7.281 0.001 . 1 . . . . . 29 TRP HD1 . 50489 1 333 . 1 . 1 29 29 TRP HE1 H 1 10.232 0.002 . 1 . . . . . 29 TRP HE1 . 50489 1 334 . 1 . 1 29 29 TRP HE3 H 1 7.645 0.002 . 1 . . . . . 29 TRP HE3 . 50489 1 335 . 1 . 1 29 29 TRP HZ2 H 1 7.464 0.001 . 1 . . . . . 29 TRP HZ2 . 50489 1 336 . 1 . 1 29 29 TRP HZ3 H 1 7.163 0.001 . 1 . . . . . 29 TRP HZ3 . 50489 1 337 . 1 . 1 29 29 TRP HH2 H 1 7.228 0.004 . 1 . . . . . 29 TRP HH2 . 50489 1 338 . 1 . 1 29 29 TRP CA C 13 57.923 0.014 . 1 . . . . . 29 TRP CA . 50489 1 339 . 1 . 1 29 29 TRP CB C 13 29.514 0.000 . 1 . . . . . 29 TRP CB . 50489 1 340 . 1 . 1 29 29 TRP CD1 C 13 127.472 0.000 . 1 . . . . . 29 TRP CD1 . 50489 1 341 . 1 . 1 29 29 TRP CE3 C 13 121.098 0.000 . 1 . . . . . 29 TRP CE3 . 50489 1 342 . 1 . 1 29 29 TRP CZ2 C 13 114.787 0.000 . 1 . . . . . 29 TRP CZ2 . 50489 1 343 . 1 . 1 29 29 TRP CZ3 C 13 122.286 0.000 . 1 . . . . . 29 TRP CZ3 . 50489 1 344 . 1 . 1 29 29 TRP CH2 C 13 124.836 0.000 . 1 . . . . . 29 TRP CH2 . 50489 1 345 . 1 . 1 30 30 ORN H H 1 8.157 0.002 . 1 . . . . . 30 ORN H . 50489 1 346 . 1 . 1 30 30 ORN HA H 1 4.121 0.003 . 1 . . . . . 30 ORN HA . 50489 1 347 . 1 . 1 30 30 ORN HB2 H 1 1.550 0.004 . 2 . . . . . 30 ORN HB2 . 50489 1 348 . 1 . 1 30 30 ORN HB3 H 1 1.738 0.001 . 2 . . . . . 30 ORN HB3 . 50489 1 349 . 1 . 1 30 30 ORN HG2 H 1 1.531 0.004 . 2 . . . . . 30 ORN HG2 . 50489 1 350 . 1 . 1 30 30 ORN HG3 H 1 1.531 0.004 . 2 . . . . . 30 ORN HG3 . 50489 1 351 . 1 . 1 30 30 ORN HD2 H 1 2.905 0.003 . 2 . . . . . 30 ORN HD2 . 50489 1 352 . 1 . 1 30 30 ORN HD3 H 1 2.905 0.003 . 2 . . . . . 30 ORN HD3 . 50489 1 353 . 1 . 1 30 30 ORN HE1 H 1 7.588 0.000 . 2 . . . . . 30 ORN QE . 50489 1 354 . 1 . 1 30 30 ORN HE2 H 1 7.588 0.000 . 2 . . . . . 30 ORN QE . 50489 1 355 . 1 . 1 30 30 ORN CA C 13 55.508 0.035 . 1 . . . . . 30 ORN CA . 50489 1 356 . 1 . 1 30 30 ORN CB C 13 30.734 0.000 . 1 . . . . . 30 ORN CB . 50489 1 357 . 1 . 1 30 30 ORN CG C 13 25.940 0.000 . 1 . . . . . 30 ORN CG . 50489 1 358 . 1 . 1 30 30 ORN CD C 13 41.783 0.000 . 1 . . . . . 30 ORN CD . 50489 1 359 . 1 . 1 31 31 NH2 HN1 H 1 6.757 0.001 . 2 . . . . . 31 NH2 HN1 . 50489 1 360 . 1 . 1 31 31 NH2 HN2 H 1 6.934 0.001 . 2 . . . . . 31 NH2 HN2 . 50489 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 50489 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name OpOrn-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' . . . 50489 2 13 '2D 1H-1H TOCSY' . . . 50489 2 14 '2D 1H-1H NOESY' . . . 50489 2 15 '2D 1H-13C HSQC aliphatic' . . . 50489 2 16 '2D 1H-13C HSQC aromatic' . . . 50489 2 18 '2D 1H-1H TOCSY' . . . 50489 2 19 '2D 1H-13C HSQC aliphatic' . . . 50489 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 . . 50489 2 2 $software_2 . . 50489 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 4.347 0.005 . 1 . . . . . 1 ORN HA . 50489 2 2 . 1 . 1 1 1 ORN HB2 H 1 1.918 0.006 . 2 . . . . . 1 ORN HB2 . 50489 2 3 . 1 . 1 1 1 ORN HB3 H 1 1.918 0.006 . 2 . . . . . 1 ORN HB3 . 50489 2 4 . 1 . 1 1 1 ORN HG2 H 1 1.749 0.000 . 2 . . . . . 1 ORN HG2 . 50489 2 5 . 1 . 1 1 1 ORN HG3 H 1 1.749 0.000 . 2 . . . . . 1 ORN HG3 . 50489 2 6 . 1 . 1 1 1 ORN HD2 H 1 3.021 0.000 . 2 . . . . . 1 ORN HD2 . 50489 2 7 . 1 . 1 1 1 ORN HD3 H 1 3.021 0.000 . 2 . . . . . 1 ORN HD3 . 50489 2 8 . 1 . 1 1 1 ORN CA C 13 54.312 0.046 . 1 . . . . . 1 ORN CA . 50489 2 9 . 1 . 1 1 1 ORN CB C 13 29.497 0.000 . 1 . . . . . 1 ORN CB . 50489 2 10 . 1 . 1 1 1 ORN CG C 13 25.159 0.000 . 1 . . . . . 1 ORN CG . 50489 2 11 . 1 . 1 2 2 DPR HA H 1 4.385 0.002 . 1 . . . . . 2 DPRO HA . 50489 2 12 . 1 . 1 2 2 DPR HB2 H 1 1.382 0.007 . 2 . . . . . 2 DPRO HB2 . 50489 2 13 . 1 . 1 2 2 DPR HB3 H 1 2.063 0.003 . 2 . . . . . 2 DPRO HB3 . 50489 2 14 . 1 . 1 2 2 DPR HG2 H 1 1.712 0.005 . 2 . . . . . 2 DPRO HG2 . 50489 2 15 . 1 . 1 2 2 DPR HG3 H 1 1.874 0.003 . 2 . . . . . 2 DPRO HG3 . 50489 2 16 . 1 . 1 2 2 DPR HD2 H 1 3.543 0.003 . 2 . . . . . 2 DPRO HD2 . 50489 2 17 . 1 . 1 2 2 DPR HD3 H 1 3.627 0.003 . 2 . . . . . 2 DPRO HD3 . 50489 2 18 . 1 . 1 2 2 DPR CA C 13 63.397 0.026 . 1 . . . . . 2 DPRO CA . 50489 2 19 . 1 . 1 2 2 DPR CB C 13 32.447 0.004 . 1 . . . . . 2 DPRO CB . 50489 2 20 . 1 . 1 2 2 DPR CG C 13 26.892 0.006 . 1 . . . . . 2 DPRO CG . 50489 2 21 . 1 . 1 2 2 DPR CD C 13 50.594 0.048 . 1 . . . . . 2 DPRO CD . 50489 2 22 . 1 . 1 3 3 PHE H H 1 8.543 0.000 . 1 . . . . . 3 PHE H . 50489 2 23 . 1 . 1 3 3 PHE HA H 1 4.943 0.002 . 1 . . . . . 3 PHE HA . 50489 2 24 . 1 . 1 3 3 PHE HB2 H 1 2.797 0.001 . 2 . . . . . 3 PHE HB2 . 50489 2 25 . 1 . 1 3 3 PHE HB3 H 1 3.261 0.001 . 2 . . . . . 3 PHE HB3 . 50489 2 26 . 1 . 1 3 3 PHE HD1 H 1 7.179 0.001 . 1 . . . . . 3 PHE HD1 . 50489 2 27 . 1 . 1 3 3 PHE HD2 H 1 7.179 0.001 . 1 . . . . . 3 PHE HD2 . 50489 2 28 . 1 . 1 3 3 PHE HE1 H 1 7.326 0.002 . 1 . . . . . 3 PHE HE1 . 50489 2 29 . 1 . 1 3 3 PHE HE2 H 1 7.326 0.002 . 1 . . . . . 3 PHE HE2 . 50489 2 30 . 1 . 1 3 3 PHE HZ H 1 7.287 0.000 . 1 . . . . . 3 PHE HZ . 50489 2 31 . 1 . 1 3 3 PHE CA C 13 56.877 0.000 . 1 . . . . . 3 PHE CA . 50489 2 32 . 1 . 1 3 3 PHE CB C 13 40.658 0.012 . 1 . . . . . 3 PHE CB . 50489 2 33 . 1 . 1 3 3 PHE CD1 C 13 131.983 0.000 . 1 . . . . . 3 PHE CD1 . 50489 2 34 . 1 . 1 3 3 PHE CD2 C 13 131.983 0.000 . 1 . . . . . 3 PHE CD2 . 50489 2 35 . 1 . 1 3 3 PHE CE1 C 13 131.515 0.000 . 1 . . . . . 3 PHE CE1 . 50489 2 36 . 1 . 1 3 3 PHE CE2 C 13 131.515 0.000 . 1 . . . . . 3 PHE CE2 . 50489 2 37 . 1 . 1 3 3 PHE CZ C 13 129.936 0.000 . 1 . . . . . 3 PHE CZ . 50489 2 38 . 1 . 1 4 4 THR H H 1 8.405 0.001 . 1 . . . . . 4 THR H . 50489 2 39 . 1 . 1 4 4 THR HA H 1 4.392 0.001 . 1 . . . . . 4 THR HA . 50489 2 40 . 1 . 1 4 4 THR HB H 1 4.355 0.003 . 1 . . . . . 4 THR HB . 50489 2 41 . 1 . 1 4 4 THR HG21 H 1 1.260 0.002 . 1 . . . . . 4 THR QG2 . 50489 2 42 . 1 . 1 4 4 THR HG22 H 1 1.260 0.002 . 1 . . . . . 4 THR QG2 . 50489 2 43 . 1 . 1 4 4 THR HG23 H 1 1.260 0.002 . 1 . . . . . 4 THR QG2 . 50489 2 44 . 1 . 1 4 4 THR CA C 13 61.781 0.030 . 1 . . . . . 4 THR CA . 50489 2 45 . 1 . 1 4 4 THR CB C 13 70.384 0.013 . 1 . . . . . 4 THR CB . 50489 2 46 . 1 . 1 4 4 THR CG2 C 13 21.715 0.000 . 1 . . . . . 4 THR CG2 . 50489 2 47 . 1 . 1 5 5 ORN H H 1 8.622 0.000 . 1 . . . . . 5 ORN H . 50489 2 48 . 1 . 1 5 5 ORN HA H 1 4.285 0.005 . 1 . . . . . 5 ORN HA . 50489 2 49 . 1 . 1 5 5 ORN HB2 H 1 1.875 0.004 . 2 . . . . . 5 ORN HB2 . 50489 2 50 . 1 . 1 5 5 ORN HB3 H 1 1.875 0.004 . 2 . . . . . 5 ORN HB3 . 50489 2 51 . 1 . 1 5 5 ORN HG2 H 1 1.741 0.002 . 2 . . . . . 5 ORN HG2 . 50489 2 52 . 1 . 1 5 5 ORN HG3 H 1 1.802 0.005 . 2 . . . . . 5 ORN HG3 . 50489 2 53 . 1 . 1 5 5 ORN HD2 H 1 3.020 0.002 . 2 . . . . . 5 ORN HD2 . 50489 2 54 . 1 . 1 5 5 ORN HD3 H 1 3.020 0.002 . 2 . . . . . 5 ORN HD3 . 50489 2 55 . 1 . 1 5 5 ORN HE1 H 1 7.604 0.000 . 2 . . . . . 5 ORN QE . 50489 2 56 . 1 . 1 5 5 ORN HE2 H 1 7.604 0.000 . 2 . . . . . 5 ORN QE . 50489 2 57 . 1 . 1 5 5 ORN CA C 13 57.225 0.005 . 1 . . . . . 5 ORN CA . 50489 2 58 . 1 . 1 5 5 ORN CB C 13 30.536 0.000 . 1 . . . . . 5 ORN CB . 50489 2 59 . 1 . 1 5 5 ORN CG C 13 26.245 0.000 . 1 . . . . . 5 ORN CG . 50489 2 60 . 1 . 1 5 5 ORN CD C 13 41.873 0.000 . 1 . . . . . 5 ORN CD . 50489 2 61 . 1 . 1 6 6 ALA H H 1 8.411 0.000 . 1 . . . . . 6 ALA H . 50489 2 62 . 1 . 1 6 6 ALA HA H 1 4.242 0.002 . 1 . . . . . 6 ALA HA . 50489 2 63 . 1 . 1 6 6 ALA HB1 H 1 1.352 0.003 . 1 . . . . . 6 ALA HB# . 50489 2 64 . 1 . 1 6 6 ALA HB2 H 1 1.352 0.003 . 1 . . . . . 6 ALA HB# . 50489 2 65 . 1 . 1 6 6 ALA HB3 H 1 1.352 0.003 . 1 . . . . . 6 ALA HB# . 50489 2 66 . 1 . 1 6 6 ALA CA C 13 53.463 0.025 . 1 . . . . . 6 ALA CA . 50489 2 67 . 1 . 1 6 6 ALA CB C 13 19.007 0.000 . 1 . . . . . 6 ALA CB . 50489 2 68 . 1 . 1 7 7 GLN H H 1 8.184 0.001 . 1 . . . . . 7 GLN H . 50489 2 69 . 1 . 1 7 7 GLN HA H 1 4.176 0.004 . 1 . . . . . 7 GLN HA . 50489 2 70 . 1 . 1 7 7 GLN HB2 H 1 1.902 0.004 . 2 . . . . . 7 GLN HB2 . 50489 2 71 . 1 . 1 7 7 GLN HB3 H 1 2.034 0.001 . 2 . . . . . 7 GLN HB3 . 50489 2 72 . 1 . 1 7 7 GLN HG2 H 1 2.277 0.003 . 2 . . . . . 7 GLN HG2 . 50489 2 73 . 1 . 1 7 7 GLN HG3 H 1 2.277 0.003 . 2 . . . . . 7 GLN HG3 . 50489 2 74 . 1 . 1 7 7 GLN HE21 H 1 6.873 0.000 . 2 . . . . . 7 GLN HE21 . 50489 2 75 . 1 . 1 7 7 GLN HE22 H 1 7.475 0.000 . 2 . . . . . 7 GLN HE22 . 50489 2 76 . 1 . 1 7 7 GLN CA C 13 56.775 0.000 . 1 . . . . . 7 GLN CA . 50489 2 77 . 1 . 1 7 7 GLN CB C 13 29.486 0.010 . 1 . . . . . 7 GLN CB . 50489 2 78 . 1 . 1 7 7 GLN CG C 13 34.051 0.000 . 1 . . . . . 7 GLN CG . 50489 2 79 . 1 . 1 8 8 TRP H H 1 8.257 0.000 . 1 . . . . . 8 TRP H . 50489 2 80 . 1 . 1 8 8 TRP HA H 1 4.474 0.004 . 1 . . . . . 8 TRP HA . 50489 2 81 . 1 . 1 8 8 TRP HB2 H 1 3.220 0.001 . 2 . . . . . 8 TRP HB2 . 50489 2 82 . 1 . 1 8 8 TRP HB3 H 1 3.220 0.001 . 2 . . . . . 8 TRP HB3 . 50489 2 83 . 1 . 1 8 8 TRP HD1 H 1 7.116 0.002 . 1 . . . . . 8 TRP HD1 . 50489 2 84 . 1 . 1 8 8 TRP HE1 H 1 10.104 0.000 . 1 . . . . . 8 TRP HE1 . 50489 2 85 . 1 . 1 8 8 TRP HE3 H 1 7.432 0.000 . 1 . . . . . 8 TRP HE3 . 50489 2 86 . 1 . 1 8 8 TRP HZ2 H 1 7.465 0.000 . 1 . . . . . 8 TRP HZ2 . 50489 2 87 . 1 . 1 8 8 TRP HZ3 H 1 7.103 0.000 . 1 . . . . . 8 TRP HZ3 . 50489 2 88 . 1 . 1 8 8 TRP HH2 H 1 7.228 0.000 . 1 . . . . . 8 TRP HH2 . 50489 2 89 . 1 . 1 8 8 TRP CA C 13 58.391 0.000 . 1 . . . . . 8 TRP CA . 50489 2 90 . 1 . 1 8 8 TRP CB C 13 29.790 0.000 . 1 . . . . . 8 TRP CB . 50489 2 91 . 1 . 1 8 8 TRP CD1 C 13 127.328 0.000 . 1 . . . . . 8 TRP CD1 . 50489 2 92 . 1 . 1 8 8 TRP CE3 C 13 120.925 0.000 . 1 . . . . . 8 TRP CE3 . 50489 2 93 . 1 . 1 8 8 TRP CZ2 C 13 114.813 0.000 . 1 . . . . . 8 TRP CZ2 . 50489 2 94 . 1 . 1 8 8 TRP CZ3 C 13 122.146 0.000 . 1 . . . . . 8 TRP CZ3 . 50489 2 95 . 1 . 1 8 8 TRP CH2 C 13 124.852 0.000 . 1 . . . . . 8 TRP CH2 . 50489 2 96 . 1 . 1 9 9 PHE H H 1 7.870 0.001 . 1 . . . . . 9 PHE H . 50489 2 97 . 1 . 1 9 9 PHE HA H 1 4.331 0.003 . 1 . . . . . 9 PHE HA . 50489 2 98 . 1 . 1 9 9 PHE HB2 H 1 2.938 0.003 . 2 . . . . . 9 PHE HB2 . 50489 2 99 . 1 . 1 9 9 PHE HB3 H 1 3.010 0.007 . 2 . . . . . 9 PHE HB3 . 50489 2 100 . 1 . 1 9 9 PHE HD1 H 1 7.165 0.000 . 1 . . . . . 9 PHE HD1 . 50489 2 101 . 1 . 1 9 9 PHE HD2 H 1 7.165 0.000 . 1 . . . . . 9 PHE HD2 . 50489 2 102 . 1 . 1 9 9 PHE HE1 H 1 7.294 0.000 . 1 . . . . . 9 PHE HE1 . 50489 2 103 . 1 . 1 9 9 PHE HE2 H 1 7.294 0.000 . 1 . . . . . 9 PHE HE2 . 50489 2 104 . 1 . 1 9 9 PHE HZ H 1 7.227 0.000 . 1 . . . . . 9 PHE HZ . 50489 2 105 . 1 . 1 9 9 PHE CA C 13 58.619 0.015 . 1 . . . . . 9 PHE CA . 50489 2 106 . 1 . 1 9 9 PHE CB C 13 39.669 0.004 . 1 . . . . . 9 PHE CB . 50489 2 107 . 1 . 1 9 9 PHE CD1 C 13 132.029 0.000 . 1 . . . . . 9 PHE CD1 . 50489 2 108 . 1 . 1 9 9 PHE CD2 C 13 132.029 0.000 . 1 . . . . . 9 PHE CD2 . 50489 2 109 . 1 . 1 9 9 PHE CE1 C 13 131.498 0.000 . 1 . . . . . 9 PHE CE1 . 50489 2 110 . 1 . 1 9 9 PHE CE2 C 13 131.498 0.000 . 1 . . . . . 9 PHE CE2 . 50489 2 111 . 1 . 1 9 9 PHE CZ C 13 129.950 0.000 . 1 . . . . . 9 PHE CZ . 50489 2 112 . 1 . 1 10 10 ALA H H 1 7.885 0.000 . 1 . . . . . 10 ALA H . 50489 2 113 . 1 . 1 10 10 ALA HA H 1 4.138 0.002 . 1 . . . . . 10 ALA HA . 50489 2 114 . 1 . 1 10 10 ALA HB1 H 1 1.374 0.004 . 1 . . . . . 10 ALA HB# . 50489 2 115 . 1 . 1 10 10 ALA HB2 H 1 1.374 0.004 . 1 . . . . . 10 ALA HB# . 50489 2 116 . 1 . 1 10 10 ALA HB3 H 1 1.374 0.004 . 1 . . . . . 10 ALA HB# . 50489 2 117 . 1 . 1 10 10 ALA CA C 13 53.217 0.001 . 1 . . . . . 10 ALA CA . 50489 2 118 . 1 . 1 10 10 ALA CB C 13 19.018 0.000 . 1 . . . . . 10 ALA CB . 50489 2 119 . 1 . 1 11 11 ILE H H 1 7.869 0.000 . 1 . . . . . 11 ILE H . 50489 2 120 . 1 . 1 11 11 ILE HA H 1 3.965 0.002 . 1 . . . . . 11 ILE HA . 50489 2 121 . 1 . 1 11 11 ILE HB H 1 1.763 0.001 . 1 . . . . . 11 ILE HB . 50489 2 122 . 1 . 1 11 11 ILE HG12 H 1 1.114 0.002 . 2 . . . . . 11 ILE HG12 . 50489 2 123 . 1 . 1 11 11 ILE HG13 H 1 1.420 0.004 . 2 . . . . . 11 ILE HG13 . 50489 2 124 . 1 . 1 11 11 ILE HG21 H 1 0.784 0.001 . 1 . . . . . 11 ILE QG2 . 50489 2 125 . 1 . 1 11 11 ILE HG22 H 1 0.784 0.001 . 1 . . . . . 11 ILE QG2 . 50489 2 126 . 1 . 1 11 11 ILE HG23 H 1 0.784 0.001 . 1 . . . . . 11 ILE QG2 . 50489 2 127 . 1 . 1 11 11 ILE HD11 H 1 0.709 0.002 . 1 . . . . . 11 ILE QD1 . 50489 2 128 . 1 . 1 11 11 ILE HD12 H 1 0.709 0.002 . 1 . . . . . 11 ILE QD1 . 50489 2 129 . 1 . 1 11 11 ILE HD13 H 1 0.709 0.002 . 1 . . . . . 11 ILE QD1 . 50489 2 130 . 1 . 1 11 11 ILE CA C 13 61.981 0.013 . 1 . . . . . 11 ILE CA . 50489 2 131 . 1 . 1 11 11 ILE CB C 13 38.711 0.000 . 1 . . . . . 11 ILE CB . 50489 2 132 . 1 . 1 11 11 ILE CG1 C 13 27.906 0.016 . 1 . . . . . 11 ILE CG1 . 50489 2 133 . 1 . 1 11 11 ILE CG2 C 13 17.405 0.000 . 1 . . . . . 11 ILE CG2 . 50489 2 134 . 1 . 1 11 11 ILE CD1 C 13 13.084 0.000 . 1 . . . . . 11 ILE CD1 . 50489 2 135 . 1 . 1 12 12 GLN H H 1 8.098 0.000 . 1 . . . . . 12 GLN H . 50489 2 136 . 1 . 1 12 12 GLN HA H 1 4.154 0.005 . 1 . . . . . 12 GLN HA . 50489 2 137 . 1 . 1 12 12 GLN HB2 H 1 1.764 0.000 . 2 . . . . . 12 GLN HB2 . 50489 2 138 . 1 . 1 12 12 GLN HB3 H 1 1.851 0.054 . 2 . . . . . 12 GLN HB3 . 50489 2 139 . 1 . 1 12 12 GLN HG2 H 1 2.143 0.004 . 2 . . . . . 12 GLN HG2 . 50489 2 140 . 1 . 1 12 12 GLN HG3 H 1 2.143 0.004 . 2 . . . . . 12 GLN HG3 . 50489 2 141 . 1 . 1 12 12 GLN HE21 H 1 6.734 0.000 . 2 . . . . . 12 GLN HE21 . 50489 2 142 . 1 . 1 12 12 GLN HE22 H 1 7.174 0.000 . 2 . . . . . 12 GLN HE22 . 50489 2 143 . 1 . 1 12 12 GLN CA C 13 55.912 0.033 . 1 . . . . . 12 GLN CA . 50489 2 144 . 1 . 1 12 12 GLN CB C 13 29.465 0.006 . 1 . . . . . 12 GLN CB . 50489 2 145 . 1 . 1 12 12 GLN CG C 13 33.746 0.000 . 1 . . . . . 12 GLN CG . 50489 2 146 . 1 . 1 13 13 HIS H H 1 8.317 0.001 . 1 . . . . . 13 HIS H . 50489 2 147 . 1 . 1 13 13 HIS HA H 1 4.627 0.004 . 1 . . . . . 13 HIS HA . 50489 2 148 . 1 . 1 13 13 HIS HB2 H 1 3.026 0.002 . 2 . . . . . 13 HIS HB2 . 50489 2 149 . 1 . 1 13 13 HIS HB3 H 1 3.211 0.000 . 2 . . . . . 13 HIS HB3 . 50489 2 150 . 1 . 1 13 13 HIS HD2 H 1 7.174 0.002 . 1 . . . . . 13 HIS HD2 . 50489 2 151 . 1 . 1 13 13 HIS HE1 H 1 8.450 0.002 . 1 . . . . . 13 HIS HE1 . 50489 2 152 . 1 . 1 13 13 HIS CA C 13 55.530 0.000 . 1 . . . . . 13 HIS CA . 50489 2 153 . 1 . 1 13 13 HIS CB C 13 28.808 0.015 . 1 . . . . . 13 HIS CB . 50489 2 154 . 1 . 1 13 13 HIS CD2 C 13 120.135 0.000 . 1 . . . . . 13 HIS CD2 . 50489 2 155 . 1 . 1 13 13 HIS CE1 C 13 136.321 0.000 . 1 . . . . . 13 HIS CE1 . 50489 2 156 . 1 . 1 14 14 ILE H H 1 8.108 0.003 . 1 . . . . . 14 ILE H . 50489 2 157 . 1 . 1 14 14 ILE HA H 1 4.187 0.003 . 1 . . . . . 14 ILE HA . 50489 2 158 . 1 . 1 14 14 ILE HB H 1 1.802 0.001 . 1 . . . . . 14 ILE HB . 50489 2 159 . 1 . 1 14 14 ILE HG12 H 1 1.145 0.000 . 2 . . . . . 14 ILE HG12 . 50489 2 160 . 1 . 1 14 14 ILE HG13 H 1 1.462 0.000 . 2 . . . . . 14 ILE HG13 . 50489 2 161 . 1 . 1 14 14 ILE HG21 H 1 0.867 0.003 . 1 . . . . . 14 ILE QG2 . 50489 2 162 . 1 . 1 14 14 ILE HG22 H 1 0.867 0.003 . 1 . . . . . 14 ILE QG2 . 50489 2 163 . 1 . 1 14 14 ILE HG23 H 1 0.867 0.003 . 1 . . . . . 14 ILE QG2 . 50489 2 164 . 1 . 1 14 14 ILE HD11 H 1 0.830 0.000 . 1 . . . . . 14 ILE QD1 . 50489 2 165 . 1 . 1 14 14 ILE HD12 H 1 0.830 0.000 . 1 . . . . . 14 ILE QD1 . 50489 2 166 . 1 . 1 14 14 ILE HD13 H 1 0.830 0.000 . 1 . . . . . 14 ILE QD1 . 50489 2 167 . 1 . 1 14 14 ILE CA C 13 60.972 0.024 . 1 . . . . . 14 ILE CA . 50489 2 168 . 1 . 1 14 14 ILE CB C 13 38.999 0.000 . 1 . . . . . 14 ILE CB . 50489 2 169 . 1 . 1 14 14 ILE CG1 C 13 27.382 0.011 . 1 . . . . . 14 ILE CG1 . 50489 2 170 . 1 . 1 14 14 ILE CG2 C 13 17.478 0.000 . 1 . . . . . 14 ILE CG2 . 50489 2 171 . 1 . 1 14 14 ILE CD1 C 13 12.848 0.000 . 1 . . . . . 14 ILE CD1 . 50489 2 172 . 1 . 1 15 15 SER H H 1 8.534 0.000 . 1 . . . . . 15 SER H . 50489 2 173 . 1 . 1 15 15 SER HA H 1 4.766 0.001 . 1 . . . . . 15 SER HA . 50489 2 174 . 1 . 1 15 15 SER HB2 H 1 3.835 0.003 . 2 . . . . . 15 SER HB2 . 50489 2 175 . 1 . 1 15 15 SER HB3 H 1 3.881 0.006 . 2 . . . . . 15 SER HB3 . 50489 2 176 . 1 . 1 15 15 SER CA C 13 56.440 0.000 . 1 . . . . . 15 SER CA . 50489 2 177 . 1 . 1 15 15 SER CB C 13 63.422 0.033 . 1 . . . . . 15 SER CB . 50489 2 178 . 1 . 1 16 16 PRO HA H 1 4.430 0.003 . 1 . . . . . 16 PRO HA . 50489 2 179 . 1 . 1 16 16 PRO HB2 H 1 1.932 0.001 . 2 . . . . . 16 PRO HB2 . 50489 2 180 . 1 . 1 16 16 PRO HB3 H 1 2.311 0.002 . 2 . . . . . 16 PRO HB3 . 50489 2 181 . 1 . 1 16 16 PRO HG2 H 1 2.028 0.004 . 2 . . . . . 16 PRO HG2 . 50489 2 182 . 1 . 1 16 16 PRO HG3 H 1 2.028 0.004 . 2 . . . . . 16 PRO HG3 . 50489 2 183 . 1 . 1 16 16 PRO HD2 H 1 3.753 0.002 . 2 . . . . . 16 PRO HD2 . 50489 2 184 . 1 . 1 16 16 PRO HD3 H 1 3.858 0.004 . 2 . . . . . 16 PRO HD3 . 50489 2 185 . 1 . 1 16 16 PRO CA C 13 63.506 0.025 . 1 . . . . . 16 PRO CA . 50489 2 186 . 1 . 1 16 16 PRO CB C 13 32.281 0.005 . 1 . . . . . 16 PRO CB . 50489 2 187 . 1 . 1 16 16 PRO CG C 13 27.449 0.000 . 1 . . . . . 16 PRO CG . 50489 2 188 . 1 . 1 16 16 PRO CD C 13 51.038 0.043 . 1 . . . . . 16 PRO CD . 50489 2 189 . 1 . 1 17 17 ORN H H 1 8.444 0.000 . 1 . . . . . 17 ORN H . 50489 2 190 . 1 . 1 17 17 ORN HA H 1 4.377 0.004 . 1 . . . . . 17 ORN HA . 50489 2 191 . 1 . 1 17 17 ORN HB2 H 1 1.792 0.008 . 2 . . . . . 17 ORN HB2 . 50489 2 192 . 1 . 1 17 17 ORN HB3 H 1 1.890 0.000 . 2 . . . . . 17 ORN HB3 . 50489 2 193 . 1 . 1 17 17 ORN HG2 H 1 1.765 0.000 . 2 . . . . . 17 ORN HG2 . 50489 2 194 . 1 . 1 17 17 ORN HG3 H 1 1.765 0.000 . 2 . . . . . 17 ORN HG3 . 50489 2 195 . 1 . 1 17 17 ORN HD2 H 1 3.028 0.000 . 2 . . . . . 17 ORN HD2 . 50489 2 196 . 1 . 1 17 17 ORN HD3 H 1 3.028 0.000 . 2 . . . . . 17 ORN HD3 . 50489 2 197 . 1 . 1 17 17 ORN CA C 13 56.201 0.017 . 1 . . . . . 17 ORN CA . 50489 2 198 . 1 . 1 17 17 ORN CB C 13 30.517 0.000 . 1 . . . . . 17 ORN CB . 50489 2 199 . 1 . 1 17 17 ORN CG C 13 26.223 0.000 . 1 . . . . . 17 ORN CG . 50489 2 200 . 1 . 1 18 18 THR H H 1 8.136 0.001 . 1 . . . . . 18 THR H . 50489 2 201 . 1 . 1 18 18 THR HA H 1 4.317 0.003 . 1 . . . . . 18 THR HA . 50489 2 202 . 1 . 1 18 18 THR HB H 1 4.170 0.002 . 1 . . . . . 18 THR HB . 50489 2 203 . 1 . 1 18 18 THR HG21 H 1 1.192 0.002 . 1 . . . . . 18 THR QG2 . 50489 2 204 . 1 . 1 18 18 THR HG22 H 1 1.192 0.002 . 1 . . . . . 18 THR QG2 . 50489 2 205 . 1 . 1 18 18 THR HG23 H 1 1.192 0.002 . 1 . . . . . 18 THR QG2 . 50489 2 206 . 1 . 1 18 18 THR CA C 13 62.160 0.000 . 1 . . . . . 18 THR CA . 50489 2 207 . 1 . 1 18 18 THR CB C 13 70.003 0.038 . 1 . . . . . 18 THR CB . 50489 2 208 . 1 . 1 18 18 THR CG2 C 13 21.766 0.000 . 1 . . . . . 18 THR CG2 . 50489 2 209 . 1 . 1 19 19 ILE H H 1 8.204 0.002 . 1 . . . . . 19 ILE H . 50489 2 210 . 1 . 1 19 19 ILE HA H 1 4.135 0.007 . 1 . . . . . 19 ILE HA . 50489 2 211 . 1 . 1 19 19 ILE HB H 1 1.845 0.006 . 1 . . . . . 19 ILE HB . 50489 2 212 . 1 . 1 19 19 ILE HG12 H 1 1.166 0.000 . 2 . . . . . 19 ILE HG12 . 50489 2 213 . 1 . 1 19 19 ILE HG13 H 1 1.462 0.000 . 2 . . . . . 19 ILE HG13 . 50489 2 214 . 1 . 1 19 19 ILE HG21 H 1 0.905 0.000 . 1 . . . . . 19 ILE QG2 . 50489 2 215 . 1 . 1 19 19 ILE HG22 H 1 0.905 0.000 . 1 . . . . . 19 ILE QG2 . 50489 2 216 . 1 . 1 19 19 ILE HG23 H 1 0.905 0.000 . 1 . . . . . 19 ILE QG2 . 50489 2 217 . 1 . 1 19 19 ILE HD11 H 1 0.855 0.000 . 1 . . . . . 19 ILE QD1 . 50489 2 218 . 1 . 1 19 19 ILE HD12 H 1 0.855 0.000 . 1 . . . . . 19 ILE QD1 . 50489 2 219 . 1 . 1 19 19 ILE HD13 H 1 0.855 0.000 . 1 . . . . . 19 ILE QD1 . 50489 2 220 . 1 . 1 19 19 ILE CA C 13 61.244 0.023 . 1 . . . . . 19 ILE CA . 50489 2 221 . 1 . 1 19 19 ILE CB C 13 38.954 0.000 . 1 . . . . . 19 ILE CB . 50489 2 222 . 1 . 1 19 19 ILE CG1 C 13 27.379 0.009 . 1 . . . . . 19 ILE CG1 . 50489 2 223 . 1 . 1 19 19 ILE CG2 C 13 17.509 0.000 . 1 . . . . . 19 ILE CG2 . 50489 2 224 . 1 . 1 19 19 ILE CD1 C 13 12.973 0.000 . 1 . . . . . 19 ILE CD1 . 50489 2 225 . 1 . 1 20 20 ALA H H 1 8.334 0.001 . 1 . . . . . 20 ALA H . 50489 2 226 . 1 . 1 20 20 ALA HA H 1 4.316 0.002 . 1 . . . . . 20 ALA HA . 50489 2 227 . 1 . 1 20 20 ALA HB1 H 1 1.372 0.002 . 1 . . . . . 20 ALA HB# . 50489 2 228 . 1 . 1 20 20 ALA HB2 H 1 1.372 0.002 . 1 . . . . . 20 ALA HB# . 50489 2 229 . 1 . 1 20 20 ALA HB3 H 1 1.372 0.002 . 1 . . . . . 20 ALA HB# . 50489 2 230 . 1 . 1 20 20 ALA CA C 13 52.536 0.010 . 1 . . . . . 20 ALA CA . 50489 2 231 . 1 . 1 20 20 ALA CB C 13 19.372 0.000 . 1 . . . . . 20 ALA CB . 50489 2 232 . 1 . 1 21 21 MET H H 1 8.309 0.000 . 1 . . . . . 21 MET H . 50489 2 233 . 1 . 1 21 21 MET HA H 1 4.423 0.004 . 1 . . . . . 21 MET HA . 50489 2 234 . 1 . 1 21 21 MET HB2 H 1 2.013 0.005 . 2 . . . . . 21 MET HB2 . 50489 2 235 . 1 . 1 21 21 MET HB3 H 1 2.051 0.005 . 2 . . . . . 21 MET HB3 . 50489 2 236 . 1 . 1 21 21 MET HG2 H 1 2.555 0.007 . 2 . . . . . 21 MET HG2 . 50489 2 237 . 1 . 1 21 21 MET HG3 H 1 2.612 0.005 . 2 . . . . . 21 MET HG3 . 50489 2 238 . 1 . 1 21 21 MET HE1 H 1 2.095 0.000 . 1 . . . . . 21 MET HE# . 50489 2 239 . 1 . 1 21 21 MET HE2 H 1 2.095 0.000 . 1 . . . . . 21 MET HE# . 50489 2 240 . 1 . 1 21 21 MET HE3 H 1 2.095 0.000 . 1 . . . . . 21 MET HE# . 50489 2 241 . 1 . 1 21 21 MET CA C 13 55.657 0.000 . 1 . . . . . 21 MET CA . 50489 2 242 . 1 . 1 21 21 MET CB C 13 33.176 0.002 . 1 . . . . . 21 MET CB . 50489 2 243 . 1 . 1 21 21 MET CG C 13 32.066 0.006 . 1 . . . . . 21 MET CG . 50489 2 244 . 1 . 1 21 21 MET CE C 13 17.065 0.000 . 1 . . . . . 21 MET CE . 50489 2 245 . 1 . 1 22 22 ORN H H 1 8.357 0.000 . 1 . . . . . 22 ORN H . 50489 2 246 . 1 . 1 22 22 ORN HA H 1 4.321 0.002 . 1 . . . . . 22 ORN HA . 50489 2 247 . 1 . 1 22 22 ORN HB2 H 1 1.759 0.000 . 2 . . . . . 22 ORN HB2 . 50489 2 248 . 1 . 1 22 22 ORN HB3 H 1 1.861 0.003 . 2 . . . . . 22 ORN HB3 . 50489 2 249 . 1 . 1 22 22 ORN HG2 H 1 1.740 0.000 . 2 . . . . . 22 ORN HG2 . 50489 2 250 . 1 . 1 22 22 ORN HG3 H 1 1.740 0.000 . 2 . . . . . 22 ORN HG3 . 50489 2 251 . 1 . 1 22 22 ORN HD2 H 1 3.016 0.000 . 2 . . . . . 22 ORN HD2 . 50489 2 252 . 1 . 1 22 22 ORN HD3 H 1 3.016 0.000 . 2 . . . . . 22 ORN HD3 . 50489 2 253 . 1 . 1 22 22 ORN CA C 13 55.970 0.008 . 1 . . . . . 22 ORN CA . 50489 2 254 . 1 . 1 22 22 ORN CB C 13 30.686 0.000 . 1 . . . . . 22 ORN CB . 50489 2 255 . 1 . 1 22 22 ORN CG C 13 26.202 0.000 . 1 . . . . . 22 ORN CG . 50489 2 256 . 1 . 1 23 23 ALA H H 1 8.334 0.000 . 1 . . . . . 23 ALA H . 50489 2 257 . 1 . 1 23 23 ALA HA H 1 4.315 0.001 . 1 . . . . . 23 ALA HA . 50489 2 258 . 1 . 1 23 23 ALA HB1 H 1 1.372 0.002 . 1 . . . . . 23 ALA HB# . 50489 2 259 . 1 . 1 23 23 ALA HB2 H 1 1.372 0.002 . 1 . . . . . 23 ALA HB# . 50489 2 260 . 1 . 1 23 23 ALA HB3 H 1 1.372 0.002 . 1 . . . . . 23 ALA HB# . 50489 2 261 . 1 . 1 23 23 ALA CA C 13 52.531 0.005 . 1 . . . . . 23 ALA CA . 50489 2 262 . 1 . 1 23 23 ALA CB C 13 19.362 0.000 . 1 . . . . . 23 ALA CB . 50489 2 263 . 1 . 1 24 24 ILE H H 1 8.156 0.001 . 1 . . . . . 24 ILE H . 50489 2 264 . 1 . 1 24 24 ILE HA H 1 4.123 0.002 . 1 . . . . . 24 ILE HA . 50489 2 265 . 1 . 1 24 24 ILE HB H 1 1.834 0.007 . 1 . . . . . 24 ILE HB . 50489 2 266 . 1 . 1 24 24 ILE HG12 H 1 1.166 0.000 . 2 . . . . . 24 ILE HG12 . 50489 2 267 . 1 . 1 24 24 ILE HG13 H 1 1.462 0.000 . 2 . . . . . 24 ILE HG13 . 50489 2 268 . 1 . 1 24 24 ILE HG21 H 1 0.881 0.003 . 1 . . . . . 24 ILE QG2 . 50489 2 269 . 1 . 1 24 24 ILE HG22 H 1 0.881 0.003 . 1 . . . . . 24 ILE QG2 . 50489 2 270 . 1 . 1 24 24 ILE HG23 H 1 0.881 0.003 . 1 . . . . . 24 ILE QG2 . 50489 2 271 . 1 . 1 24 24 ILE HD11 H 1 0.837 0.000 . 1 . . . . . 24 ILE QD1 . 50489 2 272 . 1 . 1 24 24 ILE HD12 H 1 0.837 0.000 . 1 . . . . . 24 ILE QD1 . 50489 2 273 . 1 . 1 24 24 ILE HD13 H 1 0.837 0.000 . 1 . . . . . 24 ILE QD1 . 50489 2 274 . 1 . 1 24 24 ILE CA C 13 61.261 0.005 . 1 . . . . . 24 ILE CA . 50489 2 275 . 1 . 1 24 24 ILE CB C 13 38.999 0.000 . 1 . . . . . 24 ILE CB . 50489 2 276 . 1 . 1 24 24 ILE CG1 C 13 27.379 0.009 . 1 . . . . . 24 ILE CG1 . 50489 2 277 . 1 . 1 24 24 ILE CG2 C 13 17.565 0.000 . 1 . . . . . 24 ILE CG2 . 50489 2 278 . 1 . 1 24 24 ILE CD1 C 13 12.969 0.000 . 1 . . . . . 24 ILE CD1 . 50489 2 279 . 1 . 1 25 25 ASN H H 1 8.448 0.001 . 1 . . . . . 25 ASN H . 50489 2 280 . 1 . 1 25 25 ASN HA H 1 4.671 0.001 . 1 . . . . . 25 ASN HA . 50489 2 281 . 1 . 1 25 25 ASN HB2 H 1 2.683 0.001 . 2 . . . . . 25 ASN HB2 . 50489 2 282 . 1 . 1 25 25 ASN HB3 H 1 2.729 0.007 . 2 . . . . . 25 ASN HB3 . 50489 2 283 . 1 . 1 25 25 ASN HD21 H 1 6.891 0.000 . 2 . . . . . 25 ASN HD21 . 50489 2 284 . 1 . 1 25 25 ASN HD22 H 1 7.551 0.000 . 2 . . . . . 25 ASN HD22 . 50489 2 285 . 1 . 1 25 25 ASN CA C 13 53.154 0.000 . 1 . . . . . 25 ASN CA . 50489 2 286 . 1 . 1 25 25 ASN CB C 13 39.042 0.017 . 1 . . . . . 25 ASN CB . 50489 2 287 . 1 . 1 26 26 ASN H H 1 8.347 0.001 . 1 . . . . . 26 ASN H . 50489 2 288 . 1 . 1 26 26 ASN HA H 1 4.671 0.002 . 1 . . . . . 26 ASN HA . 50489 2 289 . 1 . 1 26 26 ASN HB2 H 1 2.680 0.003 . 2 . . . . . 26 ASN HB2 . 50489 2 290 . 1 . 1 26 26 ASN HB3 H 1 2.737 0.002 . 2 . . . . . 26 ASN HB3 . 50489 2 291 . 1 . 1 26 26 ASN HD21 H 1 6.841 0.000 . 2 . . . . . 26 ASN HD21 . 50489 2 292 . 1 . 1 26 26 ASN HD22 H 1 7.517 0.000 . 2 . . . . . 26 ASN HD22 . 50489 2 293 . 1 . 1 26 26 ASN CA C 13 53.154 0.000 . 1 . . . . . 26 ASN CA . 50489 2 294 . 1 . 1 26 26 ASN CB C 13 38.889 0.002 . 1 . . . . . 26 ASN CB . 50489 2 295 . 1 . 1 27 27 TYR H H 1 8.107 0.001 . 1 . . . . . 27 TYR H . 50489 2 296 . 1 . 1 27 27 TYR HA H 1 4.447 0.001 . 1 . . . . . 27 TYR HA . 50489 2 297 . 1 . 1 27 27 TYR HB2 H 1 2.900 0.001 . 2 . . . . . 27 TYR HB2 . 50489 2 298 . 1 . 1 27 27 TYR HB3 H 1 2.900 0.001 . 2 . . . . . 27 TYR HB3 . 50489 2 299 . 1 . 1 27 27 TYR HD1 H 1 7.031 0.001 . 1 . . . . . 27 TYR HD1 . 50489 2 300 . 1 . 1 27 27 TYR HD2 H 1 7.031 0.001 . 1 . . . . . 27 TYR HD2 . 50489 2 301 . 1 . 1 27 27 TYR HE1 H 1 6.793 0.002 . 1 . . . . . 27 TYR HE1 . 50489 2 302 . 1 . 1 27 27 TYR HE2 H 1 6.793 0.002 . 1 . . . . . 27 TYR HE2 . 50489 2 303 . 1 . 1 27 27 TYR CA C 13 58.348 0.000 . 1 . . . . . 27 TYR CA . 50489 2 304 . 1 . 1 27 27 TYR CB C 13 38.574 0.000 . 1 . . . . . 27 TYR CB . 50489 2 305 . 1 . 1 27 27 TYR CD1 C 13 133.264 0.000 . 1 . . . . . 27 TYR CD1 . 50489 2 306 . 1 . 1 27 27 TYR CD2 C 13 133.264 0.000 . 1 . . . . . 27 TYR CD2 . 50489 2 307 . 1 . 1 27 27 TYR CE1 C 13 118.344 0.000 . 1 . . . . . 27 TYR CE1 . 50489 2 308 . 1 . 1 27 27 TYR CE2 C 13 118.344 0.000 . 1 . . . . . 27 TYR CE2 . 50489 2 309 . 1 . 1 28 28 ORN H H 1 8.085 0.000 . 1 . . . . . 28 ORN H . 50489 2 310 . 1 . 1 28 28 ORN HA H 1 4.255 0.003 . 1 . . . . . 28 ORN HA . 50489 2 311 . 1 . 1 28 28 ORN HB2 H 1 1.635 0.001 . 2 . . . . . 28 ORN HB2 . 50489 2 312 . 1 . 1 28 28 ORN HB3 H 1 1.726 0.002 . 2 . . . . . 28 ORN HB3 . 50489 2 313 . 1 . 1 28 28 ORN HG2 H 1 1.589 0.018 . 2 . . . . . 28 ORN HG2 . 50489 2 314 . 1 . 1 28 28 ORN HG3 H 1 1.589 0.018 . 2 . . . . . 28 ORN HG3 . 50489 2 315 . 1 . 1 28 28 ORN HD2 H 1 2.951 0.004 . 2 . . . . . 28 ORN HD2 . 50489 2 316 . 1 . 1 28 28 ORN HD3 H 1 2.951 0.004 . 2 . . . . . 28 ORN HD3 . 50489 2 317 . 1 . 1 28 28 ORN HE1 H 1 7.547 0.000 . 2 . . . . . 28 ORN QE . 50489 2 318 . 1 . 1 28 28 ORN HE2 H 1 7.547 0.000 . 2 . . . . . 28 ORN QE . 50489 2 319 . 1 . 1 28 28 ORN CA C 13 55.731 0.003 . 1 . . . . . 28 ORN CA . 50489 2 320 . 1 . 1 28 28 ORN CB C 13 30.560 0.013 . 1 . . . . . 28 ORN CB . 50489 2 321 . 1 . 1 28 28 ORN CG C 13 26.034 0.000 . 1 . . . . . 28 ORN CG . 50489 2 322 . 1 . 1 28 28 ORN CD C 13 41.877 0.000 . 1 . . . . . 28 ORN CD . 50489 2 323 . 1 . 1 29 29 TRP H H 1 8.079 0.001 . 1 . . . . . 29 TRP H . 50489 2 324 . 1 . 1 29 29 TRP HA H 1 4.552 0.003 . 1 . . . . . 29 TRP HA . 50489 2 325 . 1 . 1 29 29 TRP HB2 H 1 3.265 0.001 . 2 . . . . . 29 TRP HB2 . 50489 2 326 . 1 . 1 29 29 TRP HB3 H 1 3.265 0.001 . 2 . . . . . 29 TRP HB3 . 50489 2 327 . 1 . 1 29 29 TRP HD1 H 1 7.274 0.002 . 1 . . . . . 29 TRP HD1 . 50489 2 328 . 1 . 1 29 29 TRP HE1 H 1 10.156 0.000 . 1 . . . . . 29 TRP HE1 . 50489 2 329 . 1 . 1 29 29 TRP HE3 H 1 7.649 0.003 . 1 . . . . . 29 TRP HE3 . 50489 2 330 . 1 . 1 29 29 TRP HZ2 H 1 7.466 0.001 . 1 . . . . . 29 TRP HZ2 . 50489 2 331 . 1 . 1 29 29 TRP HZ3 H 1 7.168 0.001 . 1 . . . . . 29 TRP HZ3 . 50489 2 332 . 1 . 1 29 29 TRP HH2 H 1 7.229 0.002 . 1 . . . . . 29 TRP HH2 . 50489 2 333 . 1 . 1 29 29 TRP CA C 13 57.750 0.000 . 1 . . . . . 29 TRP CA . 50489 2 334 . 1 . 1 29 29 TRP CB C 13 29.624 0.000 . 1 . . . . . 29 TRP CB . 50489 2 335 . 1 . 1 29 29 TRP CD1 C 13 127.508 0.000 . 1 . . . . . 29 TRP CD1 . 50489 2 336 . 1 . 1 29 29 TRP CE3 C 13 121.161 0.000 . 1 . . . . . 29 TRP CE3 . 50489 2 337 . 1 . 1 29 29 TRP CZ2 C 13 114.813 0.000 . 1 . . . . . 29 TRP CZ2 . 50489 2 338 . 1 . 1 29 29 TRP CZ3 C 13 122.298 0.000 . 1 . . . . . 29 TRP CZ3 . 50489 2 339 . 1 . 1 29 29 TRP CH2 C 13 124.852 0.000 . 1 . . . . . 29 TRP CH2 . 50489 2 340 . 1 . 1 30 30 ORN H H 1 8.065 0.001 . 1 . . . . . 30 ORN H . 50489 2 341 . 1 . 1 30 30 ORN HA H 1 4.157 0.003 . 1 . . . . . 30 ORN HA . 50489 2 342 . 1 . 1 30 30 ORN HB2 H 1 1.571 0.008 . 2 . . . . . 30 ORN HB2 . 50489 2 343 . 1 . 1 30 30 ORN HB3 H 1 1.754 0.002 . 2 . . . . . 30 ORN HB3 . 50489 2 344 . 1 . 1 30 30 ORN HG2 H 1 1.559 0.002 . 2 . . . . . 30 ORN HG2 . 50489 2 345 . 1 . 1 30 30 ORN HG3 H 1 1.559 0.002 . 2 . . . . . 30 ORN HG3 . 50489 2 346 . 1 . 1 30 30 ORN HD2 H 1 2.921 0.002 . 2 . . . . . 30 ORN HD2 . 50489 2 347 . 1 . 1 30 30 ORN HD3 H 1 2.921 0.002 . 2 . . . . . 30 ORN HD3 . 50489 2 348 . 1 . 1 30 30 ORN CA C 13 55.611 0.025 . 1 . . . . . 30 ORN CA . 50489 2 349 . 1 . 1 30 30 ORN CB C 13 30.723 0.010 . 1 . . . . . 30 ORN CB . 50489 2 350 . 1 . 1 30 30 ORN CG C 13 25.992 0.000 . 1 . . . . . 30 ORN CG . 50489 2 351 . 1 . 1 30 30 ORN CD C 13 41.876 0.000 . 1 . . . . . 30 ORN CD . 50489 2 352 . 1 . 1 31 31 NH2 HN1 H 1 6.815 0.000 . 2 . . . . . 31 NH2 HN1 . 50489 2 353 . 1 . 1 31 31 NH2 HN2 H 1 6.881 0.000 . 2 . . . . . 31 NH2 HN2 . 50489 2 stop_ save_