################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Assigned_Chemical_Shifts _Assigned_chem_shift_list.Entry_ID 20030 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $5C _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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 1 '2D 1H-13C HSQC' . . . 20030 1 2 '2D 1H-1H TOCSY' . . . 20030 1 3 '2D 1H-1H NOESY' . . . 20030 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 4 $SPARKY . . 20030 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LYS HA H 1 3.976 0.020 44 1 . . . . 1 K HA . 20030 1 2 . 1 1 1 1 LYS HB2 H 1 1.868 0.020 28 2 . . . . 1 K HB2 . 20030 1 3 . 1 1 1 1 LYS HB3 H 1 1.693 0.020 15 2 . . . . 1 K HB3 . 20030 1 4 . 1 1 1 1 LYS HD2 H 1 1.641 0.020 2 2 . . . . 1 K HD . 20030 1 5 . 1 1 1 1 LYS HD3 H 1 1.641 0.020 2 2 . . . . 1 K HD . 20030 1 6 . 1 1 1 1 LYS HE2 H 1 2.993 0.020 13 2 . . . . 1 K HE . 20030 1 7 . 1 1 1 1 LYS HE3 H 1 2.993 0.020 13 2 . . . . 1 K HE . 20030 1 8 . 1 1 1 1 LYS CA C 13 55.743 0.200 1 1 . . . . 1 K CA . 20030 1 9 . 1 1 1 1 LYS CB C 13 33.542 0.200 2 1 . . . . 1 K CB . 20030 1 10 . 1 1 1 1 LYS CG C 13 24.315 0.200 1 1 . . . . 1 K CG . 20030 1 11 . 1 1 2 2 PHE H H 1 8.878 0.020 31 1 . . . . 2 F HN . 20030 1 12 . 1 1 2 2 PHE HA H 1 4.624 0.020 60 1 . . . . 2 F HA . 20030 1 13 . 1 1 2 2 PHE HB2 H 1 3.094 0.020 37 2 . . . . 2 F HB2 . 20030 1 14 . 1 1 2 2 PHE HB3 H 1 3.038 0.020 39 2 . . . . 2 F HB3 . 20030 1 15 . 1 1 2 2 PHE HD1 H 1 7.248 0.020 22 3 . . . . 2 F HD . 20030 1 16 . 1 1 2 2 PHE HD2 H 1 7.248 0.020 22 3 . . . . 2 F HD . 20030 1 17 . 1 1 2 2 PHE HZ H 1 7.339 0.002 26 1 . . . . 2 F HZ . 20030 1 18 . 1 1 2 2 PHE CA C 13 58.310 0.200 1 1 . . . . 2 F CA . 20030 1 19 . 1 1 2 2 PHE CB C 13 40.038 0.200 2 1 . . . . 2 F CB . 20030 1 20 . 1 1 3 3 ARG H H 1 8.394 0.020 76 1 . . . . 3 R HN . 20030 1 21 . 1 1 3 3 ARG HA H 1 4.270 0.020 72 1 . . . . 3 R HA . 20030 1 22 . 1 1 3 3 ARG HB2 H 1 1.721 0.020 51 2 . . . . 3 R HB2 . 20030 1 23 . 1 1 3 3 ARG HB3 H 1 1.656 0.020 33 2 . . . . 3 R HB3 . 20030 1 24 . 1 1 3 3 ARG HD2 H 1 3.158 0.020 59 2 . . . . 3 R HD . 20030 1 25 . 1 1 3 3 ARG HD3 H 1 3.158 0.020 59 2 . . . . 3 R HD . 20030 1 26 . 1 1 3 3 ARG HE H 1 7.229 0.020 30 1 . . . . 3 R HE . 20030 1 27 . 1 1 3 3 ARG HG2 H 1 1.575 0.020 42 2 . . . . 3 R HG2 . 20030 1 28 . 1 1 3 3 ARG HG3 H 1 1.520 0.020 44 2 . . . . 3 R HG3 . 20030 1 29 . 1 1 3 3 ARG HH11 H 1 6.989 0.020 12 5 . . . . 3 R HH1 . 20030 1 30 . 1 1 3 3 ARG HH12 H 1 6.989 0.020 12 5 . . . . 3 R HH1 . 20030 1 31 . 1 1 3 3 ARG HH21 H 1 6.515 0.020 10 5 . . . . 3 R HH2 . 20030 1 32 . 1 1 3 3 ARG HH22 H 1 6.515 0.020 10 5 . . . . 3 R HH2 . 20030 1 33 . 1 1 3 3 ARG CA C 13 55.813 0.200 1 1 . . . . 3 R CA . 20030 1 34 . 1 1 3 3 ARG CB C 13 31.480 0.200 2 1 . . . . 3 R CB . 20030 1 35 . 1 1 3 3 ARG CD C 13 43.598 0.200 1 1 . . . . 3 R CD . 20030 1 36 . 1 1 3 3 ARG CG C 13 27.240 0.200 2 1 . . . . 3 R CG . 20030 1 37 . 1 1 4 4 ARG H H 1 8.486 0.020 70 1 . . . . 4 R HN . 20030 1 38 . 1 1 4 4 ARG HA H 1 4.189 0.020 86 1 . . . . 4 R HA . 20030 1 39 . 1 1 4 4 ARG HB2 H 1 1.808 0.020 32 2 . . . . 4 R HB2 . 20030 1 40 . 1 1 4 4 ARG HB3 H 1 1.759 0.020 27 2 . . . . 4 R HB3 . 20030 1 41 . 1 1 4 4 ARG HD2 H 1 3.242 0.020 2 2 . . . . 4 R HD2 . 20030 1 42 . 1 1 4 4 ARG HD3 H 1 3.212 0.020 4 2 . . . . 4 R HD3 . 20030 1 43 . 1 1 4 4 ARG HG2 H 1 1.680 0.020 18 2 . . . . 4 R HG2 . 20030 1 44 . 1 1 4 4 ARG HG3 H 1 1.653 0.001 15 2 . . . . 4 R HG3 . 20030 1 45 . 1 1 4 4 ARG HH11 H 1 6.989 0.020 12 5 . . . . 3 R HH1 . 20030 1 46 . 1 1 4 4 ARG HH12 H 1 6.989 0.020 12 5 . . . . 3 R HH1 . 20030 1 47 . 1 1 4 4 ARG HH21 H 1 6.515 0.020 10 5 . . . . 3 R HH2 . 20030 1 48 . 1 1 4 4 ARG HH22 H 1 6.515 0.020 10 5 . . . . 3 R HH2 . 20030 1 49 . 1 1 4 4 ARG CA C 13 56.423 0.200 1 1 . . . . 4 R CA . 20030 1 50 . 1 1 4 4 ARG CB C 13 30.986 0.200 2 1 . . . . 4 R CB . 20030 1 51 . 1 1 4 4 ARG CD C 13 43.591 0.200 1 1 . . . . 4 R CD . 20030 1 52 . 1 1 5 5 GLN H H 1 8.690 0.020 57 1 . . . . 5 Q HN . 20030 1 53 . 1 1 5 5 GLN HA H 1 4.320 0.020 54 1 . . . . 5 Q HA . 20030 1 54 . 1 1 5 5 GLN HB2 H 1 2.055 0.020 39 2 . . . . 5 Q HB2 . 20030 1 55 . 1 1 5 5 GLN HB3 H 1 1.954 0.020 39 2 . . . . 5 Q HB3 . 20030 1 56 . 1 1 5 5 GLN HE21 H 1 7.688 0.020 15 2 . . . . 5 Q HE1 . 20030 1 57 . 1 1 5 5 GLN HE22 H 1 6.989 0.020 15 2 . . . . 5 Q HE2 . 20030 1 58 . 1 1 5 5 GLN HG2 H 1 2.367 0.020 65 2 . . . . 5 Q HG . 20030 1 59 . 1 1 5 5 GLN HG3 H 1 2.367 0.020 65 2 . . . . 5 Q HG . 20030 1 60 . 1 1 5 5 GLN CA C 13 55.742 0.200 1 1 . . . . 5 Q CA . 20030 1 61 . 1 1 5 5 GLN CB C 13 30.052 0.200 2 1 . . . . 5 Q CB . 20030 1 62 . 1 1 5 5 GLN CG C 13 33.953 0.200 1 1 . . . . 5 Q CG . 20030 1 63 . 1 1 6 6 ARG H H 1 8.672 0.020 52 1 . . . . 6 R HN . 20030 1 64 . 1 1 6 6 ARG HA H 1 4.574 0.020 66 1 . . . . 6 R HA . 20030 1 65 . 1 1 6 6 ARG HB2 H 1 1.857 0.020 37 2 . . . . 6 R HB2 . 20030 1 66 . 1 1 6 6 ARG HB3 H 1 1.730 0.020 40 2 . . . . 6 R HB3 . 20030 1 67 . 1 1 6 6 ARG HD2 H 1 3.203 0.020 36 2 . . . . 6 R HD . 20030 1 68 . 1 1 6 6 ARG HD3 H 1 3.203 0.020 36 2 . . . . 6 R HD . 20030 1 69 . 1 1 6 6 ARG HG2 H 1 1.690 0.020 31 2 . . . . 6 R HG . 20030 1 70 . 1 1 6 6 ARG HG3 H 1 1.690 0.002 31 2 . . . . 6 R HG . 20030 1 71 . 1 1 6 6 ARG HH11 H 1 6.989 0.020 12 5 . . . . 3 R HH1 . 20030 1 72 . 1 1 6 6 ARG HH12 H 1 6.989 0.020 12 5 . . . . 3 R HH1 . 20030 1 73 . 1 1 6 6 ARG HH21 H 1 6.515 0.020 10 5 . . . . 3 R HH2 . 20030 1 74 . 1 1 6 6 ARG HH22 H 1 6.515 0.001 10 5 . . . . 3 R HH2 . 20030 1 75 . 1 1 6 6 ARG CA C 13 54.393 0.200 1 1 . . . . 6 R CA . 20030 1 76 . 1 1 6 6 ARG CB C 13 30.220 0.200 2 1 . . . . 6 R CB . 20030 1 77 . 1 1 6 6 ARG CD C 13 43.590 0.200 1 1 . . . . 6 R CD . 20030 1 78 . 1 1 6 6 ARG CG C 13 27.096 0.200 1 1 . . . . 6 R CG . 20030 1 79 . 1 1 7 7 PRO HA H 1 4.413 0.020 50 1 . . . . 7 P HA . 20030 1 80 . 1 1 7 7 PRO HB2 H 1 2.307 0.020 55 2 . . . . 7 P HB2 . 20030 1 81 . 1 1 7 7 PRO HB3 H 1 1.865 0.020 43 2 . . . . 7 P HB3 . 20030 1 82 . 1 1 7 7 PRO HD2 H 1 3.834 0.020 64 2 . . . . 7 P HD2 . 20030 1 83 . 1 1 7 7 PRO HD3 H 1 3.638 0.020 55 2 . . . . 7 P HD3 . 20030 1 84 . 1 1 7 7 PRO HG2 H 1 2.027 0.020 53 2 . . . . 7 P HG . 20030 1 85 . 1 1 7 7 PRO HG3 H 1 2.027 0.020 53 2 . . . . 7 P HG . 20030 1 86 . 1 1 7 7 PRO CA C 13 63.275 0.200 1 1 . . . . 7 P CA . 20030 1 87 . 1 1 7 7 PRO CB C 13 32.454 0.200 2 1 . . . . 7 P CB . 20030 1 88 . 1 1 7 7 PRO CD C 13 50.894 0.200 2 1 . . . . 7 P CD . 20030 1 89 . 1 1 7 7 PRO CG C 13 27.509 0.200 1 1 . . . . 7 P CG . 20030 1 90 . 1 1 8 8 ARG H H 1 8.651 0.020 73 1 . . . . 8 R HN . 20030 1 91 . 1 1 8 8 ARG HA H 1 4.289 0.020 73 1 . . . . 8 R HA . 20030 1 92 . 1 1 8 8 ARG HB2 H 1 1.824 0.020 36 2 . . . . 8 R HB2 . 20030 1 93 . 1 1 8 8 ARG HB3 H 1 1.762 0.020 39 2 . . . . 8 R HB3 . 20030 1 94 . 1 1 8 8 ARG HD2 H 1 3.201 0.020 63 2 . . . . 8 R HD . 20030 1 95 . 1 1 8 8 ARG HD3 H 1 3.201 0.020 63 2 . . . . 8 R HD . 20030 1 96 . 1 1 8 8 ARG HG2 H 1 1.679 0.020 33 2 . . . . 8 R HG2 . 20030 1 97 . 1 1 8 8 ARG HG3 H 1 1.624 0.002 28 2 . . . . 8 R HG3 . 20030 1 98 . 1 1 8 8 ARG HH11 H 1 6.989 0.020 12 5 . . . . 3 R HH1 . 20030 1 99 . 1 1 8 8 ARG HH12 H 1 6.989 0.020 12 5 . . . . 3 R HH1 . 20030 1 100 . 1 1 8 8 ARG HH21 H 1 6.515 0.020 10 5 . . . . 3 R HH2 . 20030 1 101 . 1 1 8 8 ARG HH22 H 1 6.515 0.020 10 5 . . . . 3 R HH2 . 20030 1 102 . 1 1 8 8 ARG CA C 13 56.248 0.200 1 1 . . . . 8 R CA . 20030 1 103 . 1 1 8 8 ARG CB C 13 30.986 0.200 2 1 . . . . 8 R CB . 20030 1 104 . 1 1 8 8 ARG CD C 13 43.578 0.200 1 1 . . . . 8 R CD . 20030 1 105 . 1 1 8 8 ARG CG C 13 27.378 0.200 1 1 . . . . 8 R CG . 20030 1 106 . 1 1 9 9 LEU H H 1 8.509 0.020 61 1 . . . . 9 L HN . 20030 1 107 . 1 1 9 9 LEU HA H 1 4.392 0.020 47 1 . . . . 9 L HA . 20030 1 108 . 1 1 9 9 LEU HB2 H 1 1.636 0.020 26 2 . . . . 9 L HB2 . 20030 1 109 . 1 1 9 9 LEU HB3 H 1 1.545 0.020 40 2 . . . . 9 L HB3 . 20030 1 110 . 1 1 9 9 LEU HD11 H 1 0.931 0.020 72 2 . . . . 9 L HD1 . 20030 1 111 . 1 1 9 9 LEU HD12 H 1 0.931 0.020 72 2 . . . . 9 L HD1 . 20030 1 112 . 1 1 9 9 LEU HD13 H 1 0.931 0.020 72 2 . . . . 9 L HD1 . 20030 1 113 . 1 1 9 9 LEU HD21 H 1 0.871 0.020 75 2 . . . . 9 L HD2 . 20030 1 114 . 1 1 9 9 LEU HD22 H 1 0.871 0.020 75 2 . . . . 9 L HD2 . 20030 1 115 . 1 1 9 9 LEU HD23 H 1 0.871 0.020 75 2 . . . . 9 L HD2 . 20030 1 116 . 1 1 9 9 LEU HG H 1 1.612 0.020 37 1 . . . . 9 L HG . 20030 1 117 . 1 1 9 9 LEU CA C 13 55.176 0.200 1 1 . . . . 9 L CA . 20030 1 118 . 1 1 9 9 LEU CB C 13 42.596 0.200 2 1 . . . . 9 L CB . 20030 1 119 . 1 1 9 9 LEU CD1 C 13 25.171 0.200 1 2 . . . . 9 L CD1 . 20030 1 120 . 1 1 9 9 LEU CD2 C 13 23.560 0.200 1 2 . . . . 9 L CD2 . 20030 1 121 . 1 1 9 9 LEU CG C 13 27.310 0.200 1 1 . . . . 9 L CG . 20030 1 122 . 1 1 10 10 SER H H 1 8.464 0.020 52 1 . . . . 10 S HN . 20030 1 123 . 1 1 10 10 SER HA H 1 4.411 0.020 33 1 . . . . 10 S HA . 20030 1 124 . 1 1 10 10 SER HB2 H 1 3.844 0.020 37 2 . . . . 10 S HB2 . 20030 1 125 . 1 1 10 10 SER HB3 H 1 3.813 0.020 33 2 . . . . 10 S HB3 . 20030 1 126 . 1 1 10 10 SER CA C 13 58.341 0.200 1 1 . . . . 10 S CA . 20030 1 127 . 1 1 10 10 SER CB C 13 64.108 0.200 2 1 . . . . 10 S CB . 20030 1 128 . 1 1 11 11 HIS H H 1 8.654 0.020 33 1 . . . . 11 H HN . 20030 1 129 . 1 1 11 11 HIS HA H 1 4.683 0.020 48 1 . . . . 11 H HA . 20030 1 130 . 1 1 11 11 HIS HB2 H 1 3.257 0.020 38 2 . . . . 11 H HB2 . 20030 1 131 . 1 1 11 11 HIS HB3 H 1 3.165 0.020 40 2 . . . . 11 H HB3 . 20030 1 132 . 1 1 11 11 HIS HD2 H 1 7.268 0.020 16 1 . . . . 11 H HD2 . 20030 1 133 . 1 1 11 11 HIS HE1 H 1 8.545 0.020 19 1 . . . . 11 H HE1 . 20030 1 134 . 1 1 11 11 HIS CA C 13 55.672 0.200 1 1 . . . . 11 H CA . 20030 1 135 . 1 1 11 11 HIS CB C 13 29.504 0.200 2 1 . . . . 11 H CB . 20030 1 136 . 1 1 11 11 HIS CD2 C 13 120.478 0.200 1 1 . . . . 11 H CD2 . 20030 1 137 . 1 1 11 11 HIS CE1 C 13 136.722 0.200 1 1 . . . . 11 H CE1 . 20030 1 138 . 1 1 12 12 LYS H H 1 8.527 0.020 56 1 . . . . 12 K HN . 20030 1 139 . 1 1 12 12 LYS HA H 1 4.373 0.020 42 1 . . . . 12 K HA . 20030 1 140 . 1 1 12 12 LYS HB2 H 1 1.832 0.020 38 2 . . . . 12 K HB2 . 20030 1 141 . 1 1 12 12 LYS HB3 H 1 1.710 0.020 24 2 . . . . 12 K HB3 . 20030 1 142 . 1 1 12 12 LYS HD2 H 1 1.668 0.020 21 2 . . . . 12 K HD . 20030 1 143 . 1 1 12 12 LYS HD3 H 1 1.668 0.020 21 2 . . . . 12 K HD . 20030 1 144 . 1 1 12 12 LYS HE2 H 1 2.983 0.020 25 2 . . . . 12 K HE . 20030 1 145 . 1 1 12 12 LYS HE3 H 1 2.983 0.020 25 2 . . . . 12 K HE . 20030 1 146 . 1 1 12 12 LYS HG2 H 1 1.426 0.020 45 2 . . . . 12 K HG . 20030 1 147 . 1 1 12 12 LYS HG3 H 1 1.426 0.020 45 2 . . . . 12 K HG . 20030 1 148 . 1 1 12 12 LYS HZ1 H 1 7.596 0.020 9 1 . . . . 12 K HZ . 20030 1 149 . 1 1 12 12 LYS HZ2 H 1 7.596 0.020 9 1 . . . . 12 K HZ . 20030 1 150 . 1 1 12 12 LYS HZ3 H 1 7.596 0.020 9 1 . . . . 12 K HZ . 20030 1 151 . 1 1 12 12 LYS CA C 13 56.501 0.200 1 1 . . . . 12 K CA . 20030 1 152 . 1 1 12 12 LYS CB C 13 33.480 0.200 2 1 . . . . 12 K CB . 20030 1 153 . 1 1 12 12 LYS CD C 13 29.357 0.200 1 1 . . . . 12 K CD . 20030 1 154 . 1 1 12 12 LYS CE C 13 42.168 0.200 1 1 . . . . 12 K CE . 20030 1 155 . 1 1 12 12 LYS CG C 13 24.763 0.200 1 1 . . . . 12 K CG . 20030 1 156 . 1 1 13 13 GLY H H 1 8.453 0.020 41 1 . . . . 13 G HN . 20030 1 157 . 1 1 13 13 GLY HA2 H 1 4.116 0.020 67 2 . . . . 13 G HA . 20030 1 158 . 1 1 13 13 GLY HA3 H 1 4.116 0.020 67 2 . . . . 13 G HA . 20030 1 159 . 1 1 13 13 GLY CA C 13 44.646 0.200 1 1 . . . . 13 G CA . 20030 1 160 . 1 1 14 14 PRO HA H 1 4.448 0.020 47 1 . . . . 14 P HA . 20030 1 161 . 1 1 14 14 PRO HB2 H 1 2.269 0.020 36 2 . . . . 14 P HB2 . 20030 1 162 . 1 1 14 14 PRO HB3 H 1 1.927 0.020 31 2 . . . . 14 P HB3 . 20030 1 163 . 1 1 14 14 PRO HD2 H 1 3.632 0.020 50 2 . . . . 14 P HD . 20030 1 164 . 1 1 14 14 PRO HD3 H 1 3.632 0.020 50 2 . . . . 14 P HD . 20030 1 165 . 1 1 14 14 PRO HG2 H 1 2.018 0.020 30 2 . . . . 14 P HG . 20030 1 166 . 1 1 14 14 PRO HG3 H 1 2.018 0.020 30 2 . . . . 14 P HG . 20030 1 167 . 1 1 14 14 PRO CA C 13 63.280 0.200 1 1 . . . . 14 P CA . 20030 1 168 . 1 1 14 14 PRO CB C 13 32.460 0.200 2 1 . . . . 14 P CB . 20030 1 169 . 1 1 14 14 PRO CD C 13 50.243 0.200 1 1 . . . . 14 P CD . 20030 1 170 . 1 1 14 14 PRO CG C 13 27.489 0.200 1 1 . . . . 14 P CG . 20030 1 171 . 1 1 15 15 MET H H 1 8.583 0.020 56 1 . . . . 15 M HN . 20030 1 172 . 1 1 15 15 MET HA H 1 4.768 0.020 52 1 . . . . 15 M HA . 20030 1 173 . 1 1 15 15 MET HB2 H 1 2.007 0.020 44 2 . . . . 15 M HB2 . 20030 1 174 . 1 1 15 15 MET HB3 H 1 1.925 0.020 38 2 . . . . 15 M HB3 . 20030 1 175 . 1 1 15 15 MET HE1 H 1 2.078 0.020 16 1 . . . . 15 M HE . 20030 1 176 . 1 1 15 15 MET HE2 H 1 2.078 0.020 16 1 . . . . 15 M HE . 20030 1 177 . 1 1 15 15 MET HE3 H 1 2.078 0.020 16 1 . . . . 15 M HE . 20030 1 178 . 1 1 15 15 MET HG2 H 1 2.638 0.020 45 2 . . . . 15 M HG2 . 20030 1 179 . 1 1 15 15 MET HG3 H 1 2.544 0.020 49 2 . . . . 15 M HG3 . 20030 1 180 . 1 1 15 15 MET CA C 13 53.280 0.200 1 1 . . . . 15 M CA . 20030 1 181 . 1 1 15 15 MET CB C 13 32.461 0.200 2 1 . . . . 15 M CB . 20030 1 182 . 1 1 15 15 MET CE C 13 17.190 0.200 1 1 . . . . 15 M CE . 20030 1 183 . 1 1 15 15 MET CG C 13 32.365 0.200 2 1 . . . . 15 M CG . 20030 1 184 . 1 1 16 16 PRO HA H 1 4.382 0.020 45 1 . . . . 16 P HA . 20030 1 185 . 1 1 16 16 PRO HB2 H 1 2.214 0.020 40 2 . . . . 16 P HB2 . 20030 1 186 . 1 1 16 16 PRO HB3 H 1 1.909 0.020 34 2 . . . . 16 P HB3 . 20030 1 187 . 1 1 16 16 PRO HD2 H 1 3.769 0.020 58 2 . . . . 16 P HD2 . 20030 1 188 . 1 1 16 16 PRO HD3 H 1 3.627 0.020 39 2 . . . . 16 P HD3 . 20030 1 189 . 1 1 16 16 PRO HG2 H 1 1.970 0.020 30 2 . . . . 16 P HG . 20030 1 190 . 1 1 16 16 PRO HG3 H 1 1.970 0.020 30 2 . . . . 16 P HG . 20030 1 191 . 1 1 16 16 PRO CA C 13 63.570 0.200 1 1 . . . . 16 P CA . 20030 1 192 . 1 1 16 16 PRO CB C 13 32.117 0.200 2 1 . . . . 16 P CB . 20030 1 193 . 1 1 16 16 PRO CD C 13 50.808 0.200 2 1 . . . . 16 P CD . 20030 1 194 . 1 1 16 16 PRO CG C 13 27.475 0.200 1 1 . . . . 16 P CG . 20030 1 195 . 1 1 17 17 PHE H H 1 7.718 0.020 55 1 . . . . 17 F HN . 20030 1 196 . 1 1 17 17 PHE HA H 1 4.393 0.020 28 1 . . . . 17 F HA . 20030 1 197 . 1 1 17 17 PHE HB2 H 1 3.097 0.020 28 2 . . . . 17 F HB2 . 20030 1 198 . 1 1 17 17 PHE HB3 H 1 3.025 0.020 28 2 . . . . 17 F HB3 . 20030 1 199 . 1 1 17 17 PHE HD1 H 1 7.250 0.020 15 3 . . . . 17 F HD . 20030 1 200 . 1 1 17 17 PHE HD2 H 1 7.250 0.020 15 3 . . . . 17 F HD . 20030 1 201 . 1 1 17 17 PHE HZ H 1 7.340 0.002 10 1 . . . . 17 F HZ . 20030 1 202 . 1 1 17 17 PHE CA C 13 59.135 0.200 1 1 . . . . 17 F CA . 20030 1 203 . 1 1 17 17 PHE CB C 13 40.182 0.200 2 1 . . . . 17 F CB . 20030 1 204 . 1 1 17 17 PHE CD1 C 13 132.140 0.200 1 3 . . . . 17 F CD . 20030 1 205 . 1 1 17 17 PHE CD2 C 13 132.140 0.200 1 3 . . . . 17 F CD . 20030 1 206 . 1 1 17 17 PHE CZ C 13 131.605 0.200 1 1 . . . . 17 F CZ . 20030 1 stop_ save_