################################### # 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 53705 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Trypto-extracted _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 1 '1D 1H' . . . 53705 1 2 '2D 1H-1H TOCSY' . . . 53705 1 3 '2D 1H-13C HSQC' . . . 53705 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 . . 53705 1 2 $software_2 . . 53705 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 TPI H5 H 1 7.49 0 . . . . . . . 1 TPI H5 . 53705 1 2 . 1 . 1 1 1 TPI H6 H 1 7.06 0 . . . . . . . 1 TPI H6 . 53705 1 3 . 1 . 1 1 1 TPI H7 H 1 7.15 0 . . . . . . . 1 TPI H7 . 53705 1 4 . 1 . 1 1 1 TPI H8 H 1 7.35 0 . . . . . . . 1 TPI H8 . 53705 1 5 . 1 . 1 1 1 TPI H9 H 1 10.55 0 . . . . . . . 1 TPI H9 . 53705 1 6 . 1 . 1 1 1 TPI H12 H 1 4.44 0 . . . . . . . 1 TPI H12 . 53705 1 7 . 1 . 1 1 1 TPI H13 H 1 4.44 0 . . . . . . . 1 TPI H13 . 53705 1 8 . 1 . 1 1 1 TPI HA H 1 4.27 0 . . . . . . . 1 TPI HA . 53705 1 9 . 1 . 1 1 1 TPI HB1 H 1 3.50 0 . . . . . . . 1 TPI HB1 . 53705 1 10 . 1 . 1 1 1 TPI HB2 H 1 3.07 0 . . . . . . . 1 TPI HB2 . 53705 1 11 . 1 . 1 1 1 TPI C1 C 13 42.87 0 . . . . . . . 1 TPI C1 . 53705 1 12 . 1 . 1 1 1 TPI C5 C 13 119.33 0 . . . . . . . 1 TPI C5 . 53705 1 13 . 1 . 1 1 1 TPI C6 C 13 121.02 0 . . . . . . . 1 TPI C6 . 53705 1 14 . 1 . 1 1 1 TPI C7 C 13 123.88 0 . . . . . . . 1 TPI C7 . 53705 1 15 . 1 . 1 1 1 TPI C8 C 13 112.91 0 . . . . . . . 1 TPI C8 . 53705 1 16 . 1 . 1 1 1 TPI CA C 13 56.31 0 . . . . . . . 1 TPI CA . 53705 1 17 . 1 . 1 1 1 TPI CB C 13 23.65 0 . . . . . . . 1 TPI CB . 53705 1 18 . 1 . 1 2 2 ARG H H 1 8.67 0 . . . . . . . 2 ARG HN . 53705 1 19 . 1 . 1 2 2 ARG HA H 1 4.74 0 . . . . . . . 2 ARG HA . 53705 1 20 . 1 . 1 2 2 ARG HB2 H 1 1.96 0 . . . . . . . 2 ARG HB2 . 53705 1 21 . 1 . 1 2 2 ARG HB3 H 1 1.84 0 . . . . . . . 2 ARG HB3 . 53705 1 22 . 1 . 1 2 2 ARG HG2 H 1 1.72 0 . . . . . . . 2 ARG HG2 . 53705 1 23 . 1 . 1 2 2 ARG HG3 H 1 1.72 0 . . . . . . . 2 ARG HG3 . 53705 1 24 . 1 . 1 2 2 ARG HD2 H 1 3.23 0 . . . . . . . 2 ARG HD2 . 53705 1 25 . 1 . 1 2 2 ARG HD3 H 1 3.23 0 . . . . . . . 2 ARG HD3 . 53705 1 26 . 1 . 1 2 2 ARG HE H 1 7.87 0 . . . . . . . 2 ARG HE . 53705 1 27 . 1 . 1 2 2 ARG CA C 13 51.12 0 . . . . . . . 2 ARG CA . 53705 1 28 . 1 . 1 2 2 ARG CB C 13 28.15 0 . . . . . . . 2 ARG CB . 53705 1 29 . 1 . 1 2 2 ARG CG C 13 26.57 0 . . . . . . . 2 ARG CG . 53705 1 30 . 1 . 1 2 2 ARG CD C 13 42.86 0 . . . . . . . 2 ARG CD . 53705 1 31 . 1 . 1 3 3 PRO HA H 1 4.38 0 . . . . . . . 3 PRO HA . 53705 1 32 . 1 . 1 3 3 PRO HB2 H 1 2.10 0 . . . . . . . 3 PRO HB2 . 53705 1 33 . 1 . 1 3 3 PRO HB3 H 1 1.83 0 . . . . . . . 3 PRO HB3 . 53705 1 34 . 1 . 1 3 3 PRO HG2 H 1 1.93 0 . . . . . . . 3 PRO HG2 . 53705 1 35 . 1 . 1 3 3 PRO HG3 H 1 1.93 0 . . . . . . . 3 PRO HG3 . 53705 1 36 . 1 . 1 3 3 PRO HD2 H 1 3.75 0 . . . . . . . 3 PRO HD2 . 53705 1 37 . 1 . 1 3 3 PRO HD3 H 1 3.66 0 . . . . . . . 3 PRO HD3 . 53705 1 38 . 1 . 1 3 3 PRO CA C 13 60.51 0 . . . . . . . 3 PRO CA . 53705 1 39 . 1 . 1 3 3 PRO CB C 13 28.37 0 . . . . . . . 3 PRO CB . 53705 1 40 . 1 . 1 3 3 PRO CG C 13 26.52 0 . . . . . . . 3 PRO CG . 53705 1 41 . 1 . 1 3 3 PRO CD C 13 49.34 0 . . . . . . . 3 PRO CD . 53705 1 42 . 1 . 1 4 4 PHE H H 1 8.13 0 . . . . . . . 4 PHE HN . 53705 1 43 . 1 . 1 4 4 PHE HA H 1 4.79 0 . . . . . . . 4 PHE HA . 53705 1 44 . 1 . 1 4 4 PHE HB2 H 1 3.09 0 . . . . . . . 4 PHE HB2 . 53705 1 45 . 1 . 1 4 4 PHE HB3 H 1 2.95 0 . . . . . . . 4 PHE HB3 . 53705 1 46 . 1 . 1 4 4 PHE CA C 13 52.79 0 . . . . . . . 4 PHE CA . 53705 1 47 . 1 . 1 4 4 PHE CB C 13 37.04 0 . . . . . . . 4 PHE CB . 53705 1 48 . 1 . 1 5 5 PRO HA H 1 4.34 0 . . . . . . . 5 PRO HA . 53705 1 49 . 1 . 1 5 5 PRO HB2 H 1 2.05 0 . . . . . . . 5 PRO HB2 . 53705 1 50 . 1 . 1 5 5 PRO HB3 H 1 1.83 0 . . . . . . . 5 PRO HB3 . 53705 1 51 . 1 . 1 5 5 PRO HG2 H 1 1.91 0 . . . . . . . 5 PRO HG2 . 53705 1 52 . 1 . 1 5 5 PRO HG3 H 1 1.83 0 . . . . . . . 5 PRO HG3 . 53705 1 53 . 1 . 1 5 5 PRO HD2 H 1 3.72 0 . . . . . . . 5 PRO HD2 . 53705 1 54 . 1 . 1 5 5 PRO HD3 H 1 3.41 0 . . . . . . . 5 PRO HD3 . 53705 1 55 . 1 . 1 5 5 PRO CA C 13 60.76 0 . . . . . . . 5 PRO CA . 53705 1 56 . 1 . 1 5 5 PRO CB C 13 28.71 0 . . . . . . . 5 PRO CB . 53705 1 57 . 1 . 1 5 5 PRO CG C 13 26.45 0 . . . . . . . 5 PRO CG . 53705 1 58 . 1 . 1 5 5 PRO CD C 13 49.19 0 . . . . . . . 5 PRO CD . 53705 1 59 . 1 . 1 6 6 PHE H H 1 7.75 0 . . . . . . . 6 PHE HN . 53705 1 60 . 1 . 1 6 6 PHE HA H 1 4.67 0 . . . . . . . 6 PHE HA . 53705 1 61 . 1 . 1 6 6 PHE HB2 H 1 3.29 0 . . . . . . . 6 PHE HB2 . 53705 1 62 . 1 . 1 6 6 PHE HB3 H 1 3.02 0 . . . . . . . 6 PHE HB3 . 53705 1 63 . 1 . 1 6 6 PHE CA C 13 54.58 0 . . . . . . . 6 PHE CA . 53705 1 64 . 1 . 1 6 6 PHE CB C 13 37.00 0 . . . . . . . 6 PHE CB . 53705 1 65 . 1 . 1 7 7 LEU H H 1 8.03 0 . . . . . . . 7 LEU HN . 53705 1 66 . 1 . 1 7 7 LEU HA H 1 4.44 0 . . . . . . . 7 LEU HA . 53705 1 67 . 1 . 1 7 7 LEU HB2 H 1 1.68 0 . . . . . . . 7 LEU HB2 . 53705 1 68 . 1 . 1 7 7 LEU HB3 H 1 1.68 0 . . . . . . . 7 LEU HB3 . 53705 1 69 . 1 . 1 7 7 LEU HG H 1 1.72 0 . . . . . . . 7 LEU HG . 53705 1 70 . 1 . 1 7 7 LEU HD11 H 1 0.97 0 . . . . . . . 7 LEU HD1* . 53705 1 71 . 1 . 1 7 7 LEU HD12 H 1 0.97 0 . . . . . . . 7 LEU HD1* . 53705 1 72 . 1 . 1 7 7 LEU HD13 H 1 0.97 0 . . . . . . . 7 LEU HD1* . 53705 1 73 . 1 . 1 7 7 LEU HD21 H 1 0.96 0 . . . . . . . 7 LEU HD2* . 53705 1 74 . 1 . 1 7 7 LEU HD22 H 1 0.96 0 . . . . . . . 7 LEU HD2* . 53705 1 75 . 1 . 1 7 7 LEU HD23 H 1 0.96 0 . . . . . . . 7 LEU HD2* . 53705 1 76 . 1 . 1 7 7 LEU CA C 13 52.17 0 . . . . . . . 7 LEU CA . 53705 1 77 . 1 . 1 7 7 LEU CB C 13 41.57 0 . . . . . . . 7 LEU CB . 53705 1 78 . 1 . 1 7 7 LEU CG C 13 26.52 0 . . . . . . . 7 LEU CG . 53705 1 79 . 1 . 1 7 7 LEU CD1 C 13 24.21 0 . . . . . . . 7 LEU CD1 . 53705 1 80 . 1 . 1 7 7 LEU CD2 C 13 22.92 0 . . . . . . . 7 LEU CD2 . 53705 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 53705 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name Trypto-synth-amidated-A _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 1 '1D 1H' . . . 53705 2 2 '2D 1H-1H TOCSY' . . . 53705 2 3 '2D 1H-13C HSQC' . . . 53705 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 . . 53705 2 2 $software_2 . . 53705 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 TPI H5 H 1 7.47 0 . . . . . . . 1 TPI H5 . 53705 2 2 . 1 . 1 1 1 TPI H6 H 1 7.07 0 . . . . . . . 1 TPI H6 . 53705 2 3 . 1 . 1 1 1 TPI H7 H 1 7.16 0 . . . . . . . 1 TPI H7 . 53705 2 4 . 1 . 1 1 1 TPI H8 H 1 7.36 0 . . . . . . . 1 TPI H8 . 53705 2 5 . 1 . 1 1 1 TPI H9 H 1 10.60 0 . . . . . . . 1 TPI H9 . 53705 2 6 . 1 . 1 1 1 TPI H12 H 1 4.43 0 . . . . . . . 1 TPI H12 . 53705 2 7 . 1 . 1 1 1 TPI H13 H 1 4.43 0 . . . . . . . 1 TPI H13 . 53705 2 8 . 1 . 1 1 1 TPI HA H 1 4.20 0 . . . . . . . 1 TPI HA . 53705 2 9 . 1 . 1 1 1 TPI HB1 H 1 3.38 0 . . . . . . . 1 TPI HB1 . 53705 2 10 . 1 . 1 1 1 TPI HB2 H 1 3.07 0 . . . . . . . 1 TPI HB2 . 53705 2 11 . 1 . 1 1 1 TPI C1 C 13 42.77 0 . . . . . . . 1 TPI C1 . 53705 2 12 . 1 . 1 1 1 TPI C5 C 13 119.22 0 . . . . . . . 1 TPI C5 . 53705 2 13 . 1 . 1 1 1 TPI C6 C 13 121.17 0 . . . . . . . 1 TPI C6 . 53705 2 14 . 1 . 1 1 1 TPI C7 C 13 123.93 0 . . . . . . . 1 TPI C7 . 53705 2 15 . 1 . 1 1 1 TPI C8 C 13 112.99 0 . . . . . . . 1 TPI C8 . 53705 2 16 . 1 . 1 1 1 TPI CA C 13 56.21 0 . . . . . . . 1 TPI CA . 53705 2 17 . 1 . 1 1 1 TPI CB C 13 23.74 0 . . . . . . . 1 TPI CB . 53705 2 18 . 1 . 1 2 2 ARG H H 1 8.66 0 . . . . . . . 2 ARG HN . 53705 2 19 . 1 . 1 2 2 ARG HA H 1 4.76 0 . . . . . . . 2 ARG HA . 53705 2 20 . 1 . 1 2 2 ARG HB2 H 1 1.92 0 . . . . . . . 2 ARG HB2 . 53705 2 21 . 1 . 1 2 2 ARG HB3 H 1 1.78 0 . . . . . . . 2 ARG HB3 . 53705 2 22 . 1 . 1 2 2 ARG HG2 H 1 1.73 0 . . . . . . . 2 ARG HG2 . 53705 2 23 . 1 . 1 2 2 ARG HG3 H 1 1.73 0 . . . . . . . 2 ARG HG3 . 53705 2 24 . 1 . 1 2 2 ARG HD2 H 1 3.22 0 . . . . . . . 2 ARG HD2 . 53705 2 25 . 1 . 1 2 2 ARG HD3 H 1 3.22 0 . . . . . . . 2 ARG HD3 . 53705 2 26 . 1 . 1 2 2 ARG HE H 1 7.34 0 . . . . . . . 2 ARG HE . 53705 2 27 . 1 . 1 2 2 ARG CA C 13 50.89 0 . . . . . . . 2 ARG CA . 53705 2 28 . 1 . 1 2 2 ARG CB C 13 28.19 0 . . . . . . . 2 ARG CB . 53705 2 29 . 1 . 1 2 2 ARG CG C 13 26.40 0 . . . . . . . 2 ARG CG . 53705 2 30 . 1 . 1 2 2 ARG CD C 13 42.86 0 . . . . . . . 2 ARG CD . 53705 2 31 . 1 . 1 3 3 PRO HA H 1 4.44 0 . . . . . . . 3 PRO HA . 53705 2 32 . 1 . 1 3 3 PRO HB2 H 1 2.17 0 . . . . . . . 3 PRO HB2 . 53705 2 33 . 1 . 1 3 3 PRO HB3 H 1 1.92 0 . . . . . . . 3 PRO HB3 . 53705 2 34 . 1 . 1 3 3 PRO HG2 H 1 2.00 0 . . . . . . . 3 PRO HG2 . 53705 2 35 . 1 . 1 3 3 PRO HG3 H 1 2.00 0 . . . . . . . 3 PRO HG3 . 53705 2 36 . 1 . 1 3 3 PRO HD2 H 1 3.88 0 . . . . . . . 3 PRO HD2 . 53705 2 37 . 1 . 1 3 3 PRO HD3 H 1 3.69 0 . . . . . . . 3 PRO HD3 . 53705 2 38 . 1 . 1 3 3 PRO CA C 13 60.10 0 . . . . . . . 3 PRO CA . 53705 2 39 . 1 . 1 3 3 PRO CB C 13 29.12 0 . . . . . . . 3 PRO CB . 53705 2 40 . 1 . 1 3 3 PRO CG C 13 26.51 0 . . . . . . . 3 PRO CG . 53705 2 41 . 1 . 1 3 3 PRO CD C 13 49.39 0 . . . . . . . 3 PRO CD . 53705 2 42 . 1 . 1 4 4 PHE H H 1 8.30 0 . . . . . . . 4 PHE HN . 53705 2 43 . 1 . 1 4 4 PHE HA H 1 4.74 0 . . . . . . . 4 PHE HA . 53705 2 44 . 1 . 1 4 4 PHE HB2 H 1 3.12 0 . . . . . . . 4 PHE HB2 . 53705 2 45 . 1 . 1 4 4 PHE HB3 H 1 2.95 0 . . . . . . . 4 PHE HB3 . 53705 2 46 . 1 . 1 4 4 PHE CA C 13 53.27 0 . . . . . . . 4 PHE CA . 53705 2 47 . 1 . 1 4 4 PHE CB C 13 36.73 0 . . . . . . . 4 PHE CB . 53705 2 48 . 1 . 1 5 5 PRO HA H 1 4.38 0 . . . . . . . 5 PRO HA . 53705 2 49 . 1 . 1 5 5 PRO HB2 H 1 2.08 0 . . . . . . . 5 PRO HB2 . 53705 2 50 . 1 . 1 5 5 PRO HB3 H 1 1.87 0 . . . . . . . 5 PRO HB3 . 53705 2 51 . 1 . 1 5 5 PRO HG2 H 1 1.88 0 . . . . . . . 5 PRO HG2 . 53705 2 52 . 1 . 1 5 5 PRO HG3 H 1 1.88 0 . . . . . . . 5 PRO HG3 . 53705 2 53 . 1 . 1 5 5 PRO HD2 H 1 3.71 0 . . . . . . . 5 PRO HD2 . 53705 2 54 . 1 . 1 5 5 PRO HD3 H 1 3.39 0 . . . . . . . 5 PRO HD3 . 53705 2 55 . 1 . 1 5 5 PRO CA C 13 60.55 0 . . . . . . . 5 PRO CA . 53705 2 56 . 1 . 1 5 5 PRO CB C 13 28.72 0 . . . . . . . 5 PRO CB . 53705 2 57 . 1 . 1 5 5 PRO CG C 13 26.46 0 . . . . . . . 5 PRO CG . 53705 2 58 . 1 . 1 5 5 PRO CD C 13 49.23 0 . . . . . . . 5 PRO CD . 53705 2 59 . 1 . 1 6 6 PHE H H 1 7.97 0 . . . . . . . 6 PHE HN . 53705 2 60 . 1 . 1 6 6 PHE HA H 1 4.63 0 . . . . . . . 6 PHE HA . 53705 2 61 . 1 . 1 6 6 PHE HB2 H 1 3.20 0 . . . . . . . 6 PHE HB2 . 53705 2 62 . 1 . 1 6 6 PHE HB3 H 1 3.04 0 . . . . . . . 6 PHE HB3 . 53705 2 63 . 1 . 1 6 6 PHE CA C 13 54.97 0 . . . . . . . 6 PHE CA . 53705 2 64 . 1 . 1 6 6 PHE CB C 13 36.92 0 . . . . . . . 6 PHE CB . 53705 2 65 . 1 . 1 7 7 LEU H H 1 8.09 0 . . . . . . . 7 LEU HN . 53705 2 66 . 1 . 1 7 7 LEU HA H 1 4.4 0 . . . . . . . 7 LEU HA . 53705 2 67 . 1 . 1 7 7 LEU HB2 H 1 1.62 0 . . . . . . . 7 LEU HB2 . 53705 2 68 . 1 . 1 7 7 LEU HB3 H 1 1.62 0 . . . . . . . 7 LEU HB3 . 53705 2 69 . 1 . 1 7 7 LEU HG H 1 1.76 0 . . . . . . . 7 LEU HG . 53705 2 70 . 1 . 1 7 7 LEU HD11 H 1 0.96 0 . . . . . . . 7 LEU HD1* . 53705 2 71 . 1 . 1 7 7 LEU HD12 H 1 0.96 0 . . . . . . . 7 LEU HD1* . 53705 2 72 . 1 . 1 7 7 LEU HD13 H 1 0.96 0 . . . . . . . 7 LEU HD1* . 53705 2 73 . 1 . 1 7 7 LEU HD21 H 1 0.92 0 . . . . . . . 7 LEU HD2* . 53705 2 74 . 1 . 1 7 7 LEU HD22 H 1 0.92 0 . . . . . . . 7 LEU HD2* . 53705 2 75 . 1 . 1 7 7 LEU HD23 H 1 0.92 0 . . . . . . . 7 LEU HD2* . 53705 2 76 . 1 . 1 7 7 LEU CA C 13 51.65 0 . . . . . . . 7 LEU CA . 53705 2 77 . 1 . 1 7 7 LEU CB C 13 40.60 0 . . . . . . . 7 LEU CB . 53705 2 78 . 1 . 1 7 7 LEU CG C 13 26.41 0 . . . . . . . 7 LEU CG . 53705 2 79 . 1 . 1 7 7 LEU CD1 C 13 24.14 0 . . . . . . . 7 LEU CD1 . 53705 2 80 . 1 . 1 7 7 LEU CD2 C 13 22.50 0 . . . . . . . 7 LEU CD2 . 53705 2 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 53705 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name Trypto-synth-amidated-B _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 1 '1D 1H' . . . 53705 3 2 '2D 1H-1H TOCSY' . . . 53705 3 3 '2D 1H-13C HSQC' . . . 53705 3 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 . . 53705 3 2 $software_2 . . 53705 3 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 TPI H5 H 1 7.41 0 . . . . . . . 1 TPI H5 . 53705 3 2 . 1 . 1 1 1 TPI H6 H 1 7.01 0 . . . . . . . 1 TPI H6 . 53705 3 3 . 1 . 1 1 1 TPI H7 H 1 7.09 0 . . . . . . . 1 TPI H7 . 53705 3 4 . 1 . 1 1 1 TPI H8 H 1 7.31 0 . . . . . . . 1 TPI H8 . 53705 3 5 . 1 . 1 1 1 TPI H9 H 1 10.31 0 . . . . . . . 1 TPI H9 . 53705 3 6 . 1 . 1 1 1 TPI H12 H 1 4.21 0 . . . . . . . 1 TPI H12 . 53705 3 7 . 1 . 1 1 1 TPI H13 H 1 4.21 0 . . . . . . . 1 TPI H13 . 53705 3 8 . 1 . 1 1 1 TPI HA H 1 3.87 0 . . . . . . . 1 TPI HA . 53705 3 9 . 1 . 1 1 1 TPI HB1 H 1 3.17 0 . . . . . . . 1 TPI HB1 . 53705 3 10 . 1 . 1 1 1 TPI HB2 H 1 2.88 0 . . . . . . . 1 TPI HB2 . 53705 3 11 . 1 . 1 1 1 TPI C1 C 13 42.35 0 . . . . . . . 1 TPI C1 . 53705 3 12 . 1 . 1 1 1 TPI C5 C 13 118.97 0 . . . . . . . 1 TPI C5 . 53705 3 13 . 1 . 1 1 1 TPI C6 C 13 120.62 0 . . . . . . . 1 TPI C6 . 53705 3 14 . 1 . 1 1 1 TPI C7 C 13 123.93 0 . . . . . . . 1 TPI C7 . 53705 3 15 . 1 . 1 1 1 TPI C8 C 13 112.61 0 . . . . . . . 1 TPI C8 . 53705 3 16 . 1 . 1 1 1 TPI CA C 13 56.44 0 . . . . . . . 1 TPI CA . 53705 3 17 . 1 . 1 1 1 TPI CB C 13 24.61 0 . . . . . . . 1 TPI CB . 53705 3 18 . 1 . 1 2 2 ARG H H 1 8.40 0 . . . . . . . 2 ARG HN . 53705 3 19 . 1 . 1 2 2 ARG HA H 1 4.77 0 . . . . . . . 2 ARG HA . 53705 3 20 . 1 . 1 2 2 ARG HB2 H 1 1.90 0 . . . . . . . 2 ARG HB2 . 53705 3 21 . 1 . 1 2 2 ARG HB3 H 1 1.73 0 . . . . . . . 2 ARG HB3 . 53705 3 22 . 1 . 1 2 2 ARG HG2 H 1 1.69 0 . . . . . . . 2 ARG HG2 . 53705 3 23 . 1 . 1 2 2 ARG HG3 H 1 1.69 0 . . . . . . . 2 ARG HG3 . 53705 3 24 . 1 . 1 2 2 ARG HD2 H 1 3.21 0 . . . . . . . 2 ARG HD2 . 53705 3 25 . 1 . 1 2 2 ARG HD3 H 1 3.21 0 . . . . . . . 2 ARG HD3 . 53705 3 26 . 1 . 1 2 2 ARG HE H 1 7.31 0 . . . . . . . 2 ARG HE . 53705 3 27 . 1 . 1 2 2 ARG CA C 13 50.48 0 . . . . . . . 2 ARG CA . 53705 3 28 . 1 . 1 2 2 ARG CB C 13 28.25 0 . . . . . . . 2 ARG CB . 53705 3 29 . 1 . 1 2 2 ARG CG C 13 26.26 0 . . . . . . . 2 ARG CG . 53705 3 30 . 1 . 1 2 2 ARG CD C 13 42.85 0 . . . . . . . 2 ARG CD . 53705 3 31 . 1 . 1 3 3 PRO HA H 1 4.44 0 . . . . . . . 3 PRO HA . 53705 3 32 . 1 . 1 3 3 PRO HB2 H 1 2.15 0 . . . . . . . 3 PRO HB2 . 53705 3 33 . 1 . 1 3 3 PRO HB3 H 1 1.89 0 . . . . . . . 3 PRO HB3 . 53705 3 34 . 1 . 1 3 3 PRO HG2 H 1 1.97 0 . . . . . . . 3 PRO HG2 . 53705 3 35 . 1 . 1 3 3 PRO HG3 H 1 1.97 0 . . . . . . . 3 PRO HG3 . 53705 3 36 . 1 . 1 3 3 PRO HD2 H 1 3.77 0 . . . . . . . 3 PRO HD2 . 53705 3 37 . 1 . 1 3 3 PRO HD3 H 1 3.65 0 . . . . . . . 3 PRO HD3 . 53705 3 38 . 1 . 1 3 3 PRO CA C 13 60.08 0 . . . . . . . 3 PRO CA . 53705 3 39 . 1 . 1 3 3 PRO CB C 13 29.09 0 . . . . . . . 3 PRO CB . 53705 3 40 . 1 . 1 3 3 PRO CG C 13 26.49 0 . . . . . . . 3 PRO CG . 53705 3 41 . 1 . 1 3 3 PRO CD C 13 49.30 0 . . . . . . . 3 PRO CD . 53705 3 42 . 1 . 1 4 4 PHE H H 1 8.32 0 . . . . . . . 4 PHE HN . 53705 3 43 . 1 . 1 4 4 PHE HA H 1 4.73 0 . . . . . . . 4 PHE HA . 53705 3 44 . 1 . 1 4 4 PHE HB2 H 1 3.12 0 . . . . . . . 4 PHE HB2 . 53705 3 45 . 1 . 1 4 4 PHE HB3 H 1 2.97 0 . . . . . . . 4 PHE HB3 . 53705 3 46 . 1 . 1 4 4 PHE CA C 13 53.36 0 . . . . . . . 4 PHE CA . 53705 3 47 . 1 . 1 4 4 PHE CB C 13 36.73 0 . . . . . . . 4 PHE CB . 53705 3 48 . 1 . 1 5 5 PRO HA H 1 4.37 0 . . . . . . . 5 PRO HA . 53705 3 49 . 1 . 1 5 5 PRO HB2 H 1 2.09 0 . . . . . . . 5 PRO HB2 . 53705 3 50 . 1 . 1 5 5 PRO HB3 H 1 1.86 0 . . . . . . . 5 PRO HB3 . 53705 3 51 . 1 . 1 5 5 PRO HG2 H 1 1.88 0 . . . . . . . 5 PRO HG2 . 53705 3 52 . 1 . 1 5 5 PRO HG3 H 1 1.88 0 . . . . . . . 5 PRO HG3 . 53705 3 53 . 1 . 1 5 5 PRO HD2 H 1 3.72 0 . . . . . . . 5 PRO HD2 . 53705 3 54 . 1 . 1 5 5 PRO HD3 H 1 3.38 0 . . . . . . . 5 PRO HD3 . 53705 3 55 . 1 . 1 5 5 PRO CA C 13 60.62 0 . . . . . . . 5 PRO CA . 53705 3 56 . 1 . 1 5 5 PRO CB C 13 28.72 0 . . . . . . . 5 PRO CB . 53705 3 57 . 1 . 1 5 5 PRO CG C 13 26.45 0 . . . . . . . 5 PRO CG . 53705 3 58 . 1 . 1 5 5 PRO CD C 13 49.23 0 . . . . . . . 5 PRO CD . 53705 3 59 . 1 . 1 6 6 PHE H H 1 7.96 0 . . . . . . . 6 PHE HN . 53705 3 60 . 1 . 1 6 6 PHE HA H 1 4.63 0 . . . . . . . 6 PHE HA . 53705 3 61 . 1 . 1 6 6 PHE HB2 H 1 3.21 0 . . . . . . . 6 PHE HB2 . 53705 3 62 . 1 . 1 6 6 PHE HB3 H 1 3.05 0 . . . . . . . 6 PHE HB3 . 53705 3 63 . 1 . 1 6 6 PHE CA C 13 55.02 0 . . . . . . . 6 PHE CA . 53705 3 64 . 1 . 1 6 6 PHE CB C 13 36.89 0 . . . . . . . 6 PHE CB . 53705 3 65 . 1 . 1 7 7 LEU H H 1 8.08 0 . . . . . . . 7 LEU HN . 53705 3 66 . 1 . 1 7 7 LEU HA H 1 4.40 0 . . . . . . . 7 LEU HA . 53705 3 67 . 1 . 1 7 7 LEU HB2 H 1 1.62 0 . . . . . . . 7 LEU HB2 . 53705 3 68 . 1 . 1 7 7 LEU HB3 H 1 1.62 0 . . . . . . . 7 LEU HB3 . 53705 3 69 . 1 . 1 7 7 LEU HG H 1 1.64 0 . . . . . . . 7 LEU HG . 53705 3 70 . 1 . 1 7 7 LEU HD11 H 1 0.96 0 . . . . . . . 7 LEU HD1* . 53705 3 71 . 1 . 1 7 7 LEU HD12 H 1 0.96 0 . . . . . . . 7 LEU HD1* . 53705 3 72 . 1 . 1 7 7 LEU HD13 H 1 0.96 0 . . . . . . . 7 LEU HD1* . 53705 3 73 . 1 . 1 7 7 LEU HD21 H 1 0.92 0 . . . . . . . 7 LEU HD2* . 53705 3 74 . 1 . 1 7 7 LEU HD22 H 1 0.92 0 . . . . . . . 7 LEU HD2* . 53705 3 75 . 1 . 1 7 7 LEU HD23 H 1 0.92 0 . . . . . . . 7 LEU HD2* . 53705 3 76 . 1 . 1 7 7 LEU CA C 13 51.65 0 . . . . . . . 7 LEU CA . 53705 3 77 . 1 . 1 7 7 LEU CB C 13 40.58 0 . . . . . . . 7 LEU CB . 53705 3 78 . 1 . 1 7 7 LEU CG C 13 26.55 0 . . . . . . . 7 LEU CG . 53705 3 79 . 1 . 1 7 7 LEU CD1 C 13 24.13 0 . . . . . . . 7 LEU CD1 . 53705 3 80 . 1 . 1 7 7 LEU CD2 C 13 22.51 0 . . . . . . . 7 LEU CD2 . 53705 3 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_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_4 _Assigned_chem_shift_list.Entry_ID 53705 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name Trypto-synth-carboxylic-A _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 1 '1D 1H' . . . 53705 4 2 '2D 1H-1H TOCSY' . . . 53705 4 3 '2D 1H-13C HSQC' . . . 53705 4 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 . . 53705 4 2 $software_2 . . 53705 4 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 TPI H5 H 1 7.49 0 . . . . . . . 1 TPI H5 . 53705 4 2 . 1 . 1 1 1 TPI H6 H 1 7.08 0 . . . . . . . 1 TPI H6 . 53705 4 3 . 1 . 1 1 1 TPI H7 H 1 7.18 0 . . . . . . . 1 TPI H7 . 53705 4 4 . 1 . 1 1 1 TPI H8 H 1 7.38 0 . . . . . . . 1 TPI H8 . 53705 4 5 . 1 . 1 1 1 TPI H9 H 1 10.68 0 . . . . . . . 1 TPI H9 . 53705 4 6 . 1 . 1 1 1 TPI H12 H 1 3.45 0 . . . . . . . 1 TPI H12 . 53705 4 7 . 1 . 1 1 1 TPI H13 H 1 3.45 0 . . . . . . . 1 TPI H13 . 53705 4 8 . 1 . 1 1 1 TPI HA H 1 4.32 0 . . . . . . . 1 TPI HA . 53705 4 9 . 1 . 1 1 1 TPI HB1 H 1 3.45 0 . . . . . . . 1 TPI HB1 . 53705 4 10 . 1 . 1 1 1 TPI HB2 H 1 3.12 0 . . . . . . . 1 TPI HB2 . 53705 4 11 . 1 . 1 1 1 TPI C1 C 13 42.65 0 . . . . . . . 1 TPI C1 . 53705 4 12 . 1 . 1 1 1 TPI C5 C 13 119.32 0 . . . . . . . 1 TPI C5 . 53705 4 13 . 1 . 1 1 1 TPI C6 C 13 121.12 0 . . . . . . . 1 TPI C6 . 53705 4 14 . 1 . 1 1 1 TPI C7 C 13 124.13 0 . . . . . . . 1 TPI C7 . 53705 4 15 . 1 . 1 1 1 TPI C8 C 13 113.07 0 . . . . . . . 1 TPI C8 . 53705 4 16 . 1 . 1 1 1 TPI CA C 13 56.09 0 . . . . . . . 1 TPI CA . 53705 4 17 . 1 . 1 1 1 TPI CB C 13 23.50 0 . . . . . . . 1 TPI CB . 53705 4 18 . 1 . 1 2 2 ARG H H 1 8.75 0 . . . . . . . 2 ARG HN . 53705 4 19 . 1 . 1 2 2 ARG HA H 1 4.74 0 . . . . . . . 2 ARG HA . 53705 4 20 . 1 . 1 2 2 ARG HB2 H 1 1.93 0 . . . . . . . 2 ARG HB2 . 53705 4 21 . 1 . 1 2 2 ARG HB3 H 1 1.78 0 . . . . . . . 2 ARG HB3 . 53705 4 22 . 1 . 1 2 2 ARG HG2 H 1 1.73 0 . . . . . . . 2 ARG HG2 . 53705 4 23 . 1 . 1 2 2 ARG HG3 H 1 1.73 0 . . . . . . . 2 ARG HG3 . 53705 4 24 . 1 . 1 2 2 ARG HD2 H 1 3.22 0 . . . . . . . 2 ARG HD2 . 53705 4 25 . 1 . 1 2 2 ARG HD3 H 1 3.22 0 . . . . . . . 2 ARG HD3 . 53705 4 26 . 1 . 1 2 2 ARG HE H 1 7.37 0 . . . . . . . 2 ARG HE . 53705 4 27 . 1 . 1 2 2 ARG CA C 13 51.16 0 . . . . . . . 2 ARG CA . 53705 4 28 . 1 . 1 2 2 ARG CB C 13 28.05 0 . . . . . . . 2 ARG CB . 53705 4 29 . 1 . 1 2 2 ARG CG C 13 26.51 0 . . . . . . . 2 ARG CG . 53705 4 30 . 1 . 1 2 2 ARG CD C 13 42.86 0 . . . . . . . 2 ARG CD . 53705 4 31 . 1 . 1 3 3 PRO HA H 1 4.43 0 . . . . . . . 3 PRO HA . 53705 4 32 . 1 . 1 3 3 PRO HB2 H 1 2.17 0 . . . . . . . 3 PRO HB2 . 53705 4 33 . 1 . 1 3 3 PRO HB3 H 1 1.91 0 . . . . . . . 3 PRO HB3 . 53705 4 34 . 1 . 1 3 3 PRO HG2 H 1 2.00 0 . . . . . . . 3 PRO HG2 . 53705 4 35 . 1 . 1 3 3 PRO HG3 H 1 2.00 0 . . . . . . . 3 PRO HG3 . 53705 4 36 . 1 . 1 3 3 PRO HD2 H 1 3.88 0 . . . . . . . 3 PRO HD2 . 53705 4 37 . 1 . 1 3 3 PRO HD3 H 1 3.69 0 . . . . . . . 3 PRO HD3 . 53705 4 38 . 1 . 1 3 3 PRO CA C 13 60.21 0 . . . . . . . 3 PRO CA . 53705 4 39 . 1 . 1 3 3 PRO CB C 13 29.09 0 . . . . . . . 3 PRO CB . 53705 4 40 . 1 . 1 3 3 PRO CG C 13 26.50 0 . . . . . . . 3 PRO CG . 53705 4 41 . 1 . 1 3 3 PRO CD C 13 49.41 0 . . . . . . . 3 PRO CD . 53705 4 42 . 1 . 1 4 4 PHE H H 1 8.24 0 . . . . . . . 4 PHE HN . 53705 4 43 . 1 . 1 4 4 PHE HA H 1 4.76 0 . . . . . . . 4 PHE HA . 53705 4 44 . 1 . 1 4 4 PHE HB2 H 1 3.11 0 . . . . . . . 4 PHE HB2 . 53705 4 45 . 1 . 1 4 4 PHE HB3 H 1 2.92 0 . . . . . . . 4 PHE HB3 . 53705 4 46 . 1 . 1 4 4 PHE CA C 13 53.07 0 . . . . . . . 4 PHE CA . 53705 4 47 . 1 . 1 4 4 PHE CB C 13 36.81 0 . . . . . . . 4 PHE CB . 53705 4 48 . 1 . 1 5 5 PRO HA H 1 4.40 0 . . . . . . . 5 PRO HA . 53705 4 49 . 1 . 1 5 5 PRO HB2 H 1 2.06 0 . . . . . . . 5 PRO HB2 . 53705 4 50 . 1 . 1 5 5 PRO HB3 H 1 1.89 0 . . . . . . . 5 PRO HB3 . 53705 4 51 . 1 . 1 5 5 PRO HG2 H 1 1.89 0 . . . . . . . 5 PRO HG2 . 53705 4 52 . 1 . 1 5 5 PRO HG3 H 1 1.83 0 . . . . . . . 5 PRO HG3 . 53705 4 53 . 1 . 1 5 5 PRO HD2 H 1 3.70 0 . . . . . . . 5 PRO HD2 . 53705 4 54 . 1 . 1 5 5 PRO HD3 H 1 3.38 0 . . . . . . . 5 PRO HD3 . 53705 4 55 . 1 . 1 5 5 PRO CA C 13 60.51 0 . . . . . . . 5 PRO CA . 53705 4 56 . 1 . 1 5 5 PRO CB C 13 28.70 0 . . . . . . . 5 PRO CB . 53705 4 57 . 1 . 1 5 5 PRO CG C 13 26.41 0 . . . . . . . 5 PRO CG . 53705 4 58 . 1 . 1 5 5 PRO CD C 13 49.21 0 . . . . . . . 5 PRO CD . 53705 4 59 . 1 . 1 6 6 PHE H H 1 7.81 0 . . . . . . . 6 PHE HN . 53705 4 60 . 1 . 1 6 6 PHE HA H 1 4.69 0 . . . . . . . 6 PHE HA . 53705 4 61 . 1 . 1 6 6 PHE HB2 H 1 3.22 0 . . . . . . . 6 PHE HB2 . 53705 4 62 . 1 . 1 6 6 PHE HB3 H 1 2.98 0 . . . . . . . 6 PHE HB3 . 53705 4 63 . 1 . 1 6 6 PHE CA C 13 54.42 0 . . . . . . . 6 PHE CA . 53705 4 64 . 1 . 1 6 6 PHE CB C 13 37.31 0 . . . . . . . 6 PHE CB . 53705 4 65 . 1 . 1 7 7 LEU H H 1 8.29 0 . . . . . . . 7 LEU HN . 53705 4 66 . 1 . 1 7 7 LEU HA H 1 4.47 0 . . . . . . . 7 LEU HA . 53705 4 67 . 1 . 1 7 7 LEU HB2 H 1 1.67 0 . . . . . . . 7 LEU HB2 . 53705 4 68 . 1 . 1 7 7 LEU HB3 H 1 1.67 0 . . . . . . . 7 LEU HB3 . 53705 4 69 . 1 . 1 7 7 LEU HG H 1 1.73 0 . . . . . . . 7 LEU HG . 53705 4 70 . 1 . 1 7 7 LEU HD11 H 1 0.98 0 . . . . . . . 7 LEU HD1* . 53705 4 71 . 1 . 1 7 7 LEU HD12 H 1 0.98 0 . . . . . . . 7 LEU HD1* . 53705 4 72 . 1 . 1 7 7 LEU HD13 H 1 0.98 0 . . . . . . . 7 LEU HD1* . 53705 4 73 . 1 . 1 7 7 LEU HD21 H 1 0.94 0 . . . . . . . 7 LEU HD2* . 53705 4 74 . 1 . 1 7 7 LEU HD22 H 1 0.94 0 . . . . . . . 7 LEU HD2* . 53705 4 75 . 1 . 1 7 7 LEU HD23 H 1 0.94 0 . . . . . . . 7 LEU HD2* . 53705 4 76 . 1 . 1 7 7 LEU CA C 13 50.99 0 . . . . . . . 7 LEU CA . 53705 4 77 . 1 . 1 7 7 LEU CB C 13 40.48 0 . . . . . . . 7 LEU CB . 53705 4 78 . 1 . 1 7 7 LEU CG C 13 26.52 0 . . . . . . . 7 LEU CG . 53705 4 79 . 1 . 1 7 7 LEU CD1 C 13 24.03 0 . . . . . . . 7 LEU CD1 . 53705 4 80 . 1 . 1 7 7 LEU CD2 C 13 22.63 0 . . . . . . . 7 LEU CD2 . 53705 4 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_5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_5 _Assigned_chem_shift_list.Entry_ID 53705 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Name Trypto-synth-carboxylic-B _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 1 '1D 1H' . . . 53705 5 2 '2D 1H-1H TOCSY' . . . 53705 5 3 '2D 1H-13C HSQC' . . . 53705 5 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 . . 53705 5 2 $software_2 . . 53705 5 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 TPI H5 H 1 7.48 0 . . . . . . . 1 TPI H5 . 53705 5 2 . 1 . 1 1 1 TPI H6 H 1 7.08 0 . . . . . . . 1 TPI H6 . 53705 5 3 . 1 . 1 1 1 TPI H7 H 1 7.17 0 . . . . . . . 1 TPI H7 . 53705 5 4 . 1 . 1 1 1 TPI H8 H 1 7.38 0 . . . . . . . 1 TPI H8 . 53705 5 5 . 1 . 1 1 1 TPI H9 H 1 10.66 0 . . . . . . . 1 TPI H9 . 53705 5 6 . 1 . 1 1 1 TPI H12 H 1 4.51 0 . . . . . . . 1 TPI H12 . 53705 5 7 . 1 . 1 1 1 TPI H13 H 1 4.51 0 . . . . . . . 1 TPI H13 . 53705 5 8 . 1 . 1 1 1 TPI HA H 1 4.32 0 . . . . . . . 1 TPI HA . 53705 5 9 . 1 . 1 1 1 TPI HB1 H 1 3.48 0 . . . . . . . 1 TPI HB1 . 53705 5 10 . 1 . 1 1 1 TPI HB2 H 1 3.07 0 . . . . . . . 1 TPI HB2 . 53705 5 11 . 1 . 1 1 1 TPI C1 C 13 42.65 0 . . . . . . . 1 TPI C1 . 53705 5 12 . 1 . 1 1 1 TPI C5 C 13 119.39 0 . . . . . . . 1 TPI C5 . 53705 5 13 . 1 . 1 1 1 TPI C6 C 13 121.32 0 . . . . . . . 1 TPI C6 . 53705 5 14 . 1 . 1 1 1 TPI C7 C 13 124.19 0 . . . . . . . 1 TPI C7 . 53705 5 15 . 1 . 1 1 1 TPI C8 C 13 113.04 0 . . . . . . . 1 TPI C8 . 53705 5 16 . 1 . 1 1 1 TPI CA C 13 55.96 0 . . . . . . . 1 TPI CA . 53705 5 17 . 1 . 1 1 1 TPI CB C 13 23.30 0 . . . . . . . 1 TPI CB . 53705 5 18 . 1 . 1 2 2 ARG H H 1 8.69 0 . . . . . . . 2 ARG HN . 53705 5 19 . 1 . 1 2 2 ARG HA H 1 4.76 0 . . . . . . . 2 ARG HA . 53705 5 20 . 1 . 1 2 2 ARG HB2 H 1 1.93 0 . . . . . . . 2 ARG HB2 . 53705 5 21 . 1 . 1 2 2 ARG HB3 H 1 1.78 0 . . . . . . . 2 ARG HB3 . 53705 5 22 . 1 . 1 2 2 ARG HG2 H 1 1.75 0 . . . . . . . 2 ARG HG2 . 53705 5 23 . 1 . 1 2 2 ARG HG3 H 1 1.75 0 . . . . . . . 2 ARG HG3 . 53705 5 24 . 1 . 1 2 2 ARG HD2 H 1 3.21 0 . . . . . . . 2 ARG HD2 . 53705 5 25 . 1 . 1 2 2 ARG HD3 H 1 3.21 0 . . . . . . . 2 ARG HD3 . 53705 5 26 . 1 . 1 2 2 ARG HE H 1 7.34 0 . . . . . . . 2 ARG HE . 53705 5 27 . 1 . 1 2 2 ARG CA C 13 51.09 0 . . . . . . . 2 ARG CA . 53705 5 28 . 1 . 1 2 2 ARG CB C 13 28.05 0 . . . . . . . 2 ARG CB . 53705 5 29 . 1 . 1 2 2 ARG CG C 13 26.43 0 . . . . . . . 2 ARG CG . 53705 5 30 . 1 . 1 2 2 ARG CD C 13 42.88 0 . . . . . . . 2 ARG CD . 53705 5 31 . 1 . 1 3 3 PRO HA H 1 4.43 0 . . . . . . . 3 PRO HA . 53705 5 32 . 1 . 1 3 3 PRO HB2 H 1 2.13 0 . . . . . . . 3 PRO HB2 . 53705 5 33 . 1 . 1 3 3 PRO HB3 H 1 1.89 0 . . . . . . . 3 PRO HB3 . 53705 5 34 . 1 . 1 3 3 PRO HG2 H 1 1.98 0 . . . . . . . 3 PRO HG2 . 53705 5 35 . 1 . 1 3 3 PRO HG3 H 1 1.98 0 . . . . . . . 3 PRO HG3 . 53705 5 36 . 1 . 1 3 3 PRO HD2 H 1 3.77 0 . . . . . . . 3 PRO HD2 . 53705 5 37 . 1 . 1 3 3 PRO HD3 H 1 3.65 0 . . . . . . . 3 PRO HD3 . 53705 5 38 . 1 . 1 3 3 PRO CA C 13 60.14 0 . . . . . . . 3 PRO CA . 53705 5 39 . 1 . 1 3 3 PRO CB C 13 29.08 0 . . . . . . . 3 PRO CB . 53705 5 40 . 1 . 1 3 3 PRO CG C 13 26.53 0 . . . . . . . 3 PRO CG . 53705 5 41 . 1 . 1 3 3 PRO CD C 13 49.34 0 . . . . . . . 3 PRO CD . 53705 5 42 . 1 . 1 4 4 PHE H H 1 8.25 0 . . . . . . . 4 PHE HN . 53705 5 43 . 1 . 1 4 4 PHE HA H 1 4.75 0 . . . . . . . 4 PHE HA . 53705 5 44 . 1 . 1 4 4 PHE HB2 H 1 3.11 0 . . . . . . . 4 PHE HB2 . 53705 5 45 . 1 . 1 4 4 PHE HB3 H 1 2.94 0 . . . . . . . 4 PHE HB3 . 53705 5 46 . 1 . 1 4 4 PHE CA C 13 53.23 0 . . . . . . . 4 PHE CA . 53705 5 47 . 1 . 1 4 4 PHE CB C 13 36.77 0 . . . . . . . 4 PHE CB . 53705 5 48 . 1 . 1 5 5 PRO HA H 1 4.39 0 . . . . . . . 5 PRO HA . 53705 5 49 . 1 . 1 5 5 PRO HB2 H 1 2.06 0 . . . . . . . 5 PRO HB2 . 53705 5 50 . 1 . 1 5 5 PRO HB3 H 1 1.89 0 . . . . . . . 5 PRO HB3 . 53705 5 51 . 1 . 1 5 5 PRO HG2 H 1 1.89 0 . . . . . . . 5 PRO HG2 . 53705 5 52 . 1 . 1 5 5 PRO HG3 H 1 1.83 0 . . . . . . . 5 PRO HG3 . 53705 5 53 . 1 . 1 5 5 PRO HD2 H 1 3.70 0 . . . . . . . 5 PRO HD2 . 53705 5 54 . 1 . 1 5 5 PRO HD3 H 1 3.36 0 . . . . . . . 5 PRO HD3 . 53705 5 55 . 1 . 1 5 5 PRO CA C 13 60.51 0 . . . . . . . 5 PRO CA . 53705 5 56 . 1 . 1 5 5 PRO CB C 13 28.70 0 . . . . . . . 5 PRO CB . 53705 5 57 . 1 . 1 5 5 PRO CG C 13 26.42 0 . . . . . . . 5 PRO CG . 53705 5 58 . 1 . 1 5 5 PRO CD C 13 49.19 0 . . . . . . . 5 PRO CD . 53705 5 59 . 1 . 1 6 6 PHE H H 1 7.80 0 . . . . . . . 6 PHE HN . 53705 5 60 . 1 . 1 6 6 PHE HA H 1 4.69 0 . . . . . . . 6 PHE HA . 53705 5 61 . 1 . 1 6 6 PHE HB2 H 1 3.25 0 . . . . . . . 6 PHE HB2 . 53705 5 62 . 1 . 1 6 6 PHE HB3 H 1 2.98 0 . . . . . . . 6 PHE HB3 . 53705 5 63 . 1 . 1 6 6 PHE CA C 13 54.41 0 . . . . . . . 6 PHE CA . 53705 5 64 . 1 . 1 6 6 PHE CB C 13 37.30 0 . . . . . . . 6 PHE CB . 53705 5 65 . 1 . 1 7 7 LEU H H 1 8.28 0 . . . . . . . 7 LEU HN . 53705 5 66 . 1 . 1 7 7 LEU HA H 1 4.46 0 . . . . . . . 7 LEU HA . 53705 5 67 . 1 . 1 7 7 LEU HB2 H 1 1.67 0 . . . . . . . 7 LEU HB2 . 53705 5 68 . 1 . 1 7 7 LEU HB3 H 1 1.67 0 . . . . . . . 7 LEU HB3 . 53705 5 69 . 1 . 1 7 7 LEU HG H 1 1.72 0 . . . . . . . 7 LEU HG . 53705 5 70 . 1 . 1 7 7 LEU HD11 H 1 0.98 0 . . . . . . . 7 LEU HD1* . 53705 5 71 . 1 . 1 7 7 LEU HD12 H 1 0.98 0 . . . . . . . 7 LEU HD1* . 53705 5 72 . 1 . 1 7 7 LEU HD13 H 1 0.98 0 . . . . . . . 7 LEU HD1* . 53705 5 73 . 1 . 1 7 7 LEU HD21 H 1 0.94 0 . . . . . . . 7 LEU HD2* . 53705 5 74 . 1 . 1 7 7 LEU HD22 H 1 0.94 0 . . . . . . . 7 LEU HD2* . 53705 5 75 . 1 . 1 7 7 LEU HD23 H 1 0.94 0 . . . . . . . 7 LEU HD2* . 53705 5 76 . 1 . 1 7 7 LEU CA C 13 50.91 0 . . . . . . . 7 LEU CA . 53705 5 77 . 1 . 1 7 7 LEU CB C 13 40.46 0 . . . . . . . 7 LEU CB . 53705 5 78 . 1 . 1 7 7 LEU CG C 13 26.44 0 . . . . . . . 7 LEU CG . 53705 5 79 . 1 . 1 7 7 LEU CD1 C 13 24.00 0 . . . . . . . 7 LEU CD1 . 53705 5 80 . 1 . 1 7 7 LEU CD2 C 13 22.60 0 . . . . . . . 7 LEU CD2 . 53705 5 stop_ save_