################################### # 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 51140 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name H3-193-pH6-25KCl_1 _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 10 '2D 1H-15N TROSY' . . . 51140 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 . . 51140 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 2 2 ARG H H 1 8.7380 0.0000 . 1 . . . . . 2 ARG H . 51140 1 2 . 1 . 1 2 2 ARG N N 15 121.1260 0.0000 . 1 . . . . . 2 ARG N . 51140 1 3 . 1 . 1 3 3 THR H H 1 8.3840 0.0000 . 1 . . . . . 3 THR H . 51140 1 4 . 1 . 1 3 3 THR N N 15 117.2910 0.0000 . 1 . . . . . 3 THR N . 51140 1 5 . 1 . 1 4 4 LYS H H 1 8.5230 0.0000 . 1 . . . . . 4 LYS H . 51140 1 6 . 1 . 1 4 4 LYS N N 15 124.5900 0.0000 . 1 . . . . . 4 LYS N . 51140 1 7 . 1 . 1 5 5 GLN H H 1 8.6030 0.0000 . 1 . . . . . 5 GLN H . 51140 1 8 . 1 . 1 5 5 GLN N N 15 122.6290 0.0000 . 1 . . . . . 5 GLN N . 51140 1 9 . 1 . 1 6 6 THR H H 1 8.1710 0.0000 . 1 . . . . . 6 THR H . 51140 1 10 . 1 . 1 6 6 THR N N 15 116.0920 0.0000 . 1 . . . . . 6 THR N . 51140 1 11 . 1 . 1 7 7 ALA H H 1 8.3660 0.0000 . 1 . . . . . 7 ALA H . 51140 1 12 . 1 . 1 7 7 ALA N N 15 126.8330 0.0000 . 1 . . . . . 7 ALA N . 51140 1 13 . 1 . 1 8 8 ARG H H 1 8.3260 0.0000 . 1 . . . . . 8 ARG H . 51140 1 14 . 1 . 1 8 8 ARG N N 15 121.0660 0.0000 . 1 . . . . . 8 ARG N . 51140 1 15 . 1 . 1 9 9 LYS H H 1 8.4580 0.0000 . 1 . . . . . 9 LYS H . 51140 1 16 . 1 . 1 9 9 LYS N N 15 123.3990 0.0000 . 1 . . . . . 9 LYS N . 51140 1 17 . 1 . 1 10 10 SER H H 1 8.4450 0.0000 . 1 . . . . . 10 SER H . 51140 1 18 . 1 . 1 10 10 SER N N 15 117.6610 0.0000 . 1 . . . . . 10 SER N . 51140 1 19 . 1 . 1 11 11 THR H H 1 8.2680 0.0000 . 1 . . . . . 11 THR H . 51140 1 20 . 1 . 1 11 11 THR N N 15 115.8420 0.0000 . 1 . . . . . 11 THR N . 51140 1 21 . 1 . 1 12 12 GLY H H 1 8.4410 0.0000 . 1 . . . . . 12 GLY H . 51140 1 22 . 1 . 1 12 12 GLY N N 15 111.4020 0.0000 . 1 . . . . . 12 GLY N . 51140 1 23 . 1 . 1 13 13 GLY H H 1 8.2980 0.0000 . 1 . . . . . 13 GLY H . 51140 1 24 . 1 . 1 13 13 GLY N N 15 109.3300 0.0000 . 1 . . . . . 13 GLY N . 51140 1 25 . 1 . 1 14 14 LYS H H 1 8.1820 0.0000 . 1 . . . . . 14 LYS H . 51140 1 26 . 1 . 1 14 14 LYS N N 15 121.3110 0.0000 . 1 . . . . . 14 LYS N . 51140 1 27 . 1 . 1 15 15 ALA H H 1 8.4300 0.0000 . 1 . . . . . 15 ALA H . 51140 1 28 . 1 . 1 15 15 ALA N N 15 127.3870 0.0000 . 1 . . . . . 15 ALA N . 51140 1 29 . 1 . 1 17 17 ARG H H 1 8.4730 0.0000 . 1 . . . . . 17 ARG H . 51140 1 30 . 1 . 1 17 17 ARG N N 15 122.0990 0.0000 . 1 . . . . . 17 ARG N . 51140 1 31 . 1 . 1 18 18 LYS H H 1 8.4490 0.0000 . 1 . . . . . 18 LYS H . 51140 1 32 . 1 . 1 18 18 LYS N N 15 123.3250 0.0000 . 1 . . . . . 18 LYS N . 51140 1 33 . 1 . 1 19 19 GLN H H 1 8.4300 0.0000 . 1 . . . . . 19 GLN H . 51140 1 34 . 1 . 1 19 19 GLN N N 15 122.1910 0.0000 . 1 . . . . . 19 GLN N . 51140 1 35 . 1 . 1 20 20 LEU H H 1 8.3310 0.0000 . 1 . . . . . 20 LEU H . 51140 1 36 . 1 . 1 20 20 LEU N N 15 124.2050 0.0000 . 1 . . . . . 20 LEU N . 51140 1 37 . 1 . 1 21 21 ALA H H 1 8.3770 0.0000 . 1 . . . . . 21 ALA H . 51140 1 38 . 1 . 1 21 21 ALA N N 15 125.1280 0.0000 . 1 . . . . . 21 ALA N . 51140 1 39 . 1 . 1 22 22 THR H H 1 8.0510 0.0000 . 1 . . . . . 22 THR H . 51140 1 40 . 1 . 1 22 22 THR N N 15 114.0110 0.0000 . 1 . . . . . 22 THR N . 51140 1 41 . 1 . 1 23 23 LYS H H 1 8.3040 0.0000 . 1 . . . . . 23 LYS H . 51140 1 42 . 1 . 1 23 23 LYS N N 15 124.0470 0.0000 . 1 . . . . . 23 LYS N . 51140 1 43 . 1 . 1 24 24 ALA H H 1 8.2840 0.0000 . 1 . . . . . 24 ALA H . 51140 1 44 . 1 . 1 24 24 ALA N N 15 125.1750 0.0000 . 1 . . . . . 24 ALA N . 51140 1 45 . 1 . 1 25 25 ALA H H 1 8.1880 0.0000 . 1 . . . . . 25 ALA H . 51140 1 46 . 1 . 1 25 25 ALA N N 15 123.5460 0.0000 . 1 . . . . . 25 ALA N . 51140 1 47 . 1 . 1 26 26 ARG H H 1 8.2230 0.0000 . 1 . . . . . 26 ARG H . 51140 1 48 . 1 . 1 26 26 ARG N N 15 120.6800 0.0000 . 1 . . . . . 26 ARG N . 51140 1 49 . 1 . 1 27 27 LYS H H 1 8.3540 0.0000 . 1 . . . . . 27 LYS H . 51140 1 50 . 1 . 1 27 27 LYS N N 15 122.9100 0.0000 . 1 . . . . . 27 LYS N . 51140 1 51 . 1 . 1 28 28 SER H H 1 8.2360 0.0000 . 1 . . . . . 28 SER H . 51140 1 52 . 1 . 1 28 28 SER N N 15 117.3210 0.0000 . 1 . . . . . 28 SER N . 51140 1 53 . 1 . 1 29 29 ALA H H 1 8.2810 0.0000 . 1 . . . . . 29 ALA H . 51140 1 54 . 1 . 1 29 29 ALA N N 15 127.4050 0.0000 . 1 . . . . . 29 ALA N . 51140 1 55 . 1 . 1 31 31 ALA H H 1 8.5130 0.0000 . 1 . . . . . 31 ALA H . 51140 1 56 . 1 . 1 31 31 ALA N N 15 124.9260 0.0000 . 1 . . . . . 31 ALA N . 51140 1 57 . 1 . 1 32 32 THR H H 1 8.0890 0.0000 . 1 . . . . . 32 THR H . 51140 1 58 . 1 . 1 32 32 THR N N 15 112.9280 0.0000 . 1 . . . . . 32 THR N . 51140 1 59 . 1 . 1 33 33 GLY H H 1 8.3980 0.0000 . 1 . . . . . 33 GLY H . 51140 1 60 . 1 . 1 33 33 GLY N N 15 111.4160 0.0000 . 1 . . . . . 33 GLY N . 51140 1 61 . 1 . 1 34 34 GLY H H 1 8.2630 0.0000 . 1 . . . . . 34 GLY H . 51140 1 62 . 1 . 1 34 34 GLY N N 15 109.3560 0.0000 . 1 . . . . . 34 GLY N . 51140 1 63 . 1 . 1 35 35 VAL H H 1 7.9460 0.0000 . 1 . . . . . 35 VAL H . 51140 1 64 . 1 . 1 35 35 VAL N N 15 119.8720 0.0000 . 1 . . . . . 35 VAL N . 51140 1 65 . 1 . 1 36 36 LYS H H 1 8.3640 0.0000 . 1 . . . . . 36 LYS H . 51140 1 66 . 1 . 1 36 36 LYS N N 15 126.4870 0.0000 . 1 . . . . . 36 LYS N . 51140 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 51140 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name H3-193-pH6-25KCl_1 _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 10 '2D 1H-15N TROSY' . . . 51140 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 . . 51140 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 2 2 ARG H H 1 8.7690 0.0000 . 1 . . . . . 2 ARG H . 51140 2 2 . 1 . 1 2 2 ARG N N 15 121.1560 0.0000 . 1 . . . . . 2 ARG N . 51140 2 3 . 1 . 1 5 5 GLN H H 1 8.6110 0.0000 . 1 . . . . . 5 GLN H . 51140 2 4 . 1 . 1 5 5 GLN N N 15 122.6910 0.0000 . 1 . . . . . 5 GLN N . 51140 2 5 . 1 . 1 32 32 THR H H 1 8.1160 0.0000 . 1 . . . . . 32 THR H . 51140 2 6 . 1 . 1 32 32 THR N N 15 113.1240 0.0000 . 1 . . . . . 32 THR N . 51140 2 7 . 1 . 1 35 35 VAL H H 1 7.9740 0.0000 . 1 . . . . . 35 VAL H . 51140 2 8 . 1 . 1 35 35 VAL N N 15 119.9180 0.0000 . 1 . . . . . 35 VAL N . 51140 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 51140 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name H3-193-pH6-100KCl_1 _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 11 '2D 1H-15N TROSY' . . . 51140 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 . . 51140 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 2 2 ARG H H 1 8.7460 0.0000 . 1 . . . . . 2 ARG H . 51140 3 2 . 1 . 1 2 2 ARG N N 15 121.1710 0.0000 . 1 . . . . . 2 ARG N . 51140 3 3 . 1 . 1 3 3 THR H H 1 8.3830 0.0000 . 1 . . . . . 3 THR H . 51140 3 4 . 1 . 1 3 3 THR N N 15 117.2950 0.0000 . 1 . . . . . 3 THR N . 51140 3 5 . 1 . 1 4 4 LYS H H 1 8.5260 0.0000 . 1 . . . . . 4 LYS H . 51140 3 6 . 1 . 1 4 4 LYS N N 15 124.6030 0.0000 . 1 . . . . . 4 LYS N . 51140 3 7 . 1 . 1 5 5 GLN H H 1 8.5980 0.0000 . 1 . . . . . 5 GLN H . 51140 3 8 . 1 . 1 5 5 GLN N N 15 122.6930 0.0000 . 1 . . . . . 5 GLN N . 51140 3 9 . 1 . 1 6 6 THR H H 1 8.1800 0.0000 . 1 . . . . . 6 THR H . 51140 3 10 . 1 . 1 6 6 THR N N 15 116.1420 0.0000 . 1 . . . . . 6 THR N . 51140 3 11 . 1 . 1 7 7 ALA H H 1 8.3680 0.0000 . 1 . . . . . 7 ALA H . 51140 3 12 . 1 . 1 7 7 ALA N N 15 126.9010 0.0000 . 1 . . . . . 7 ALA N . 51140 3 13 . 1 . 1 8 8 ARG H H 1 8.3270 0.0000 . 1 . . . . . 8 ARG H . 51140 3 14 . 1 . 1 8 8 ARG N N 15 121.1010 0.0000 . 1 . . . . . 8 ARG N . 51140 3 15 . 1 . 1 9 9 LYS H H 1 8.4410 0.0000 . 1 . . . . . 9 LYS H . 51140 3 16 . 1 . 1 9 9 LYS N N 15 123.3430 0.0000 . 1 . . . . . 9 LYS N . 51140 3 17 . 1 . 1 10 10 SER H H 1 8.4470 0.0000 . 1 . . . . . 10 SER H . 51140 3 18 . 1 . 1 10 10 SER N N 15 117.7020 0.0000 . 1 . . . . . 10 SER N . 51140 3 19 . 1 . 1 11 11 THR H H 1 8.2680 0.0000 . 1 . . . . . 11 THR H . 51140 3 20 . 1 . 1 11 11 THR N N 15 115.8710 0.0000 . 1 . . . . . 11 THR N . 51140 3 21 . 1 . 1 12 12 GLY H H 1 8.4450 0.0000 . 1 . . . . . 12 GLY H . 51140 3 22 . 1 . 1 12 12 GLY N N 15 111.4040 0.0000 . 1 . . . . . 12 GLY N . 51140 3 23 . 1 . 1 13 13 GLY H H 1 8.3030 0.0000 . 1 . . . . . 13 GLY H . 51140 3 24 . 1 . 1 13 13 GLY N N 15 109.3530 0.0000 . 1 . . . . . 13 GLY N . 51140 3 25 . 1 . 1 14 14 LYS H H 1 8.1860 0.0000 . 1 . . . . . 14 LYS H . 51140 3 26 . 1 . 1 14 14 LYS N N 15 121.3090 0.0000 . 1 . . . . . 14 LYS N . 51140 3 27 . 1 . 1 15 15 ALA H H 1 8.4150 0.0000 . 1 . . . . . 15 ALA H . 51140 3 28 . 1 . 1 15 15 ALA N N 15 127.3160 0.0000 . 1 . . . . . 15 ALA N . 51140 3 29 . 1 . 1 17 17 ARG H H 1 8.4640 0.0000 . 1 . . . . . 17 ARG H . 51140 3 30 . 1 . 1 17 17 ARG N N 15 122.0670 0.0000 . 1 . . . . . 17 ARG N . 51140 3 31 . 1 . 1 18 18 LYS H H 1 8.4460 0.0000 . 1 . . . . . 18 LYS H . 51140 3 32 . 1 . 1 18 18 LYS N N 15 123.3760 0.0000 . 1 . . . . . 18 LYS N . 51140 3 33 . 1 . 1 19 19 GLN H H 1 8.4340 0.0000 . 1 . . . . . 19 GLN H . 51140 3 34 . 1 . 1 19 19 GLN N N 15 122.2790 0.0000 . 1 . . . . . 19 GLN N . 51140 3 35 . 1 . 1 20 20 LEU H H 1 8.3270 0.0000 . 1 . . . . . 20 LEU H . 51140 3 36 . 1 . 1 20 20 LEU N N 15 124.2300 0.0000 . 1 . . . . . 20 LEU N . 51140 3 37 . 1 . 1 21 21 ALA H H 1 8.3790 0.0000 . 1 . . . . . 21 ALA H . 51140 3 38 . 1 . 1 21 21 ALA N N 15 125.2160 0.0000 . 1 . . . . . 21 ALA N . 51140 3 39 . 1 . 1 22 22 THR H H 1 8.0520 0.0000 . 1 . . . . . 22 THR H . 51140 3 40 . 1 . 1 22 22 THR N N 15 114.0000 0.0000 . 1 . . . . . 22 THR N . 51140 3 41 . 1 . 1 23 23 LYS H H 1 8.3110 0.0000 . 1 . . . . . 23 LYS H . 51140 3 42 . 1 . 1 23 23 LYS N N 15 124.0400 0.0000 . 1 . . . . . 23 LYS N . 51140 3 43 . 1 . 1 24 24 ALA H H 1 8.2800 0.0000 . 1 . . . . . 24 ALA H . 51140 3 44 . 1 . 1 24 24 ALA N N 15 125.1990 0.0000 . 1 . . . . . 24 ALA N . 51140 3 45 . 1 . 1 25 25 ALA H H 1 8.1950 0.0000 . 1 . . . . . 25 ALA H . 51140 3 46 . 1 . 1 25 25 ALA N N 15 123.6480 0.0000 . 1 . . . . . 25 ALA N . 51140 3 47 . 1 . 1 26 26 ARG H H 1 8.2270 0.0000 . 1 . . . . . 26 ARG H . 51140 3 48 . 1 . 1 26 26 ARG N N 15 120.7060 0.0000 . 1 . . . . . 26 ARG N . 51140 3 49 . 1 . 1 27 27 LYS H H 1 8.3660 0.0000 . 1 . . . . . 27 LYS H . 51140 3 50 . 1 . 1 27 27 LYS N N 15 123.0650 0.0000 . 1 . . . . . 27 LYS N . 51140 3 51 . 1 . 1 28 28 SER H H 1 8.2530 0.0000 . 1 . . . . . 28 SER H . 51140 3 52 . 1 . 1 28 28 SER N N 15 117.4200 0.0000 . 1 . . . . . 28 SER N . 51140 3 53 . 1 . 1 29 29 ALA H H 1 8.2900 0.0000 . 1 . . . . . 29 ALA H . 51140 3 54 . 1 . 1 29 29 ALA N N 15 127.4080 0.0000 . 1 . . . . . 29 ALA N . 51140 3 55 . 1 . 1 31 31 ALA H H 1 8.5150 0.0000 . 1 . . . . . 31 ALA H . 51140 3 56 . 1 . 1 31 31 ALA N N 15 124.9460 0.0000 . 1 . . . . . 31 ALA N . 51140 3 57 . 1 . 1 32 32 THR H H 1 8.0940 0.0000 . 1 . . . . . 32 THR H . 51140 3 58 . 1 . 1 32 32 THR N N 15 112.9850 0.0000 . 1 . . . . . 32 THR N . 51140 3 59 . 1 . 1 33 33 GLY H H 1 8.4010 0.0000 . 1 . . . . . 33 GLY H . 51140 3 60 . 1 . 1 33 33 GLY N N 15 111.4150 0.0000 . 1 . . . . . 33 GLY N . 51140 3 61 . 1 . 1 34 34 GLY H H 1 8.2720 0.0000 . 1 . . . . . 34 GLY H . 51140 3 62 . 1 . 1 34 34 GLY N N 15 109.3850 0.0000 . 1 . . . . . 34 GLY N . 51140 3 63 . 1 . 1 35 35 VAL H H 1 7.9580 0.0000 . 1 . . . . . 35 VAL H . 51140 3 64 . 1 . 1 35 35 VAL N N 15 119.9000 0.0000 . 1 . . . . . 35 VAL N . 51140 3 65 . 1 . 1 36 36 LYS H H 1 8.3660 0.0000 . 1 . . . . . 36 LYS H . 51140 3 66 . 1 . 1 36 36 LYS N N 15 126.4990 0.0000 . 1 . . . . . 36 LYS N . 51140 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 51140 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name H3-193-pH6-100KCl_2 _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 11 '2D 1H-15N TROSY' . . . 51140 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 . . 51140 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 2 2 ARG H H 1 8.7680 0.0000 . 1 . . . . . 2 ARG H . 51140 4 2 . 1 . 1 2 2 ARG N N 15 121.1950 0.0000 . 1 . . . . . 2 ARG N . 51140 4 3 . 1 . 1 27 27 LYS H H 1 8.3570 0.0000 . 1 . . . . . 27 LYS H . 51140 4 4 . 1 . 1 27 27 LYS N N 15 122.9990 0.0000 . 1 . . . . . 27 LYS N . 51140 4 5 . 1 . 1 32 32 THR H H 1 8.1170 0.0000 . 1 . . . . . 32 THR H . 51140 4 6 . 1 . 1 32 32 THR N N 15 113.1530 0.0000 . 1 . . . . . 32 THR N . 51140 4 7 . 1 . 1 35 35 VAL H H 1 7.9760 0.0000 . 1 . . . . . 35 VAL H . 51140 4 8 . 1 . 1 35 35 VAL N N 15 119.9240 0.0000 . 1 . . . . . 35 VAL N . 51140 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 51140 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Name H3-193-pH6-200KCl_1 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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-15N TROSY' . . . 51140 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 . . 51140 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 2 2 ARG H H 1 8.7620 0.0000 . 1 . . . . . 2 ARG H . 51140 5 2 . 1 . 1 2 2 ARG N N 15 121.2180 0.0000 . 1 . . . . . 2 ARG N . 51140 5 3 . 1 . 1 3 3 THR H H 1 8.3800 0.0000 . 1 . . . . . 3 THR H . 51140 5 4 . 1 . 1 3 3 THR N N 15 117.3110 0.0000 . 1 . . . . . 3 THR N . 51140 5 5 . 1 . 1 4 4 LYS H H 1 8.5310 0.0000 . 1 . . . . . 4 LYS H . 51140 5 6 . 1 . 1 4 4 LYS N N 15 124.6560 0.0000 . 1 . . . . . 4 LYS N . 51140 5 7 . 1 . 1 5 5 GLN H H 1 8.5890 0.0000 . 1 . . . . . 5 GLN H . 51140 5 8 . 1 . 1 5 5 GLN N N 15 122.7040 0.0000 . 1 . . . . . 5 GLN N . 51140 5 9 . 1 . 1 6 6 THR H H 1 8.1960 0.0000 . 1 . . . . . 6 THR H . 51140 5 10 . 1 . 1 6 6 THR N N 15 116.2870 0.0000 . 1 . . . . . 6 THR N . 51140 5 11 . 1 . 1 7 7 ALA H H 1 8.3710 0.0000 . 1 . . . . . 7 ALA H . 51140 5 12 . 1 . 1 7 7 ALA N N 15 126.9770 0.0000 . 1 . . . . . 7 ALA N . 51140 5 13 . 1 . 1 8 8 ARG H H 1 8.3300 0.0000 . 1 . . . . . 8 ARG H . 51140 5 14 . 1 . 1 8 8 ARG N N 15 121.1530 0.0000 . 1 . . . . . 8 ARG N . 51140 5 15 . 1 . 1 9 9 LYS H H 1 8.4290 0.0000 . 1 . . . . . 9 LYS H . 51140 5 16 . 1 . 1 9 9 LYS N N 15 123.3230 0.0000 . 1 . . . . . 9 LYS N . 51140 5 17 . 1 . 1 10 10 SER H H 1 8.4540 0.0000 . 1 . . . . . 10 SER H . 51140 5 18 . 1 . 1 10 10 SER N N 15 117.7810 0.0000 . 1 . . . . . 10 SER N . 51140 5 19 . 1 . 1 11 11 THR H H 1 8.2730 0.0000 . 1 . . . . . 11 THR H . 51140 5 20 . 1 . 1 11 11 THR N N 15 115.8960 0.0000 . 1 . . . . . 11 THR N . 51140 5 21 . 1 . 1 12 12 GLY H H 1 8.4470 0.0000 . 1 . . . . . 12 GLY H . 51140 5 22 . 1 . 1 12 12 GLY N N 15 111.4070 0.0000 . 1 . . . . . 12 GLY N . 51140 5 23 . 1 . 1 13 13 GLY H H 1 8.3070 0.0000 . 1 . . . . . 13 GLY H . 51140 5 24 . 1 . 1 13 13 GLY N N 15 109.3750 0.0000 . 1 . . . . . 13 GLY N . 51140 5 25 . 1 . 1 14 14 LYS H H 1 8.1910 0.0000 . 1 . . . . . 14 LYS H . 51140 5 26 . 1 . 1 14 14 LYS N N 15 121.3110 0.0000 . 1 . . . . . 14 LYS N . 51140 5 27 . 1 . 1 15 15 ALA H H 1 8.4050 0.0000 . 1 . . . . . 15 ALA H . 51140 5 28 . 1 . 1 15 15 ALA N N 15 127.3080 0.0000 . 1 . . . . . 15 ALA N . 51140 5 29 . 1 . 1 17 17 ARG H H 1 8.4590 0.0000 . 1 . . . . . 17 ARG H . 51140 5 30 . 1 . 1 17 17 ARG N N 15 122.0470 0.0000 . 1 . . . . . 17 ARG N . 51140 5 31 . 1 . 1 18 18 LYS H H 1 8.4440 0.0000 . 1 . . . . . 18 LYS H . 51140 5 32 . 1 . 1 18 18 LYS N N 15 123.4060 0.0000 . 1 . . . . . 18 LYS N . 51140 5 33 . 1 . 1 19 19 GLN H H 1 8.4390 0.0000 . 1 . . . . . 19 GLN H . 51140 5 34 . 1 . 1 19 19 GLN N N 15 122.3460 0.0000 . 1 . . . . . 19 GLN N . 51140 5 35 . 1 . 1 20 20 LEU H H 1 8.3280 0.0000 . 1 . . . . . 20 LEU H . 51140 5 36 . 1 . 1 20 20 LEU N N 15 124.3910 0.0000 . 1 . . . . . 20 LEU N . 51140 5 37 . 1 . 1 21 21 ALA H H 1 8.3830 0.0000 . 1 . . . . . 21 ALA H . 51140 5 38 . 1 . 1 21 21 ALA N N 15 125.2930 0.0000 . 1 . . . . . 21 ALA N . 51140 5 39 . 1 . 1 22 22 THR H H 1 8.0560 0.0000 . 1 . . . . . 22 THR H . 51140 5 40 . 1 . 1 22 22 THR N N 15 114.0120 0.0000 . 1 . . . . . 22 THR N . 51140 5 41 . 1 . 1 23 23 LYS H H 1 8.3200 0.0000 . 1 . . . . . 23 LYS H . 51140 5 42 . 1 . 1 23 23 LYS N N 15 124.0470 0.0000 . 1 . . . . . 23 LYS N . 51140 5 43 . 1 . 1 24 24 ALA H H 1 8.2810 0.0000 . 1 . . . . . 24 ALA H . 51140 5 44 . 1 . 1 24 24 ALA N N 15 125.2830 0.0000 . 1 . . . . . 24 ALA N . 51140 5 45 . 1 . 1 25 25 ALA H H 1 8.2050 0.0000 . 1 . . . . . 25 ALA H . 51140 5 46 . 1 . 1 25 25 ALA N N 15 123.7060 0.0000 . 1 . . . . . 25 ALA N . 51140 5 47 . 1 . 1 26 26 ARG H H 1 8.2360 0.0000 . 1 . . . . . 26 ARG H . 51140 5 48 . 1 . 1 26 26 ARG N N 15 120.7750 0.0000 . 1 . . . . . 26 ARG N . 51140 5 49 . 1 . 1 27 27 LYS H H 1 8.3740 0.0000 . 1 . . . . . 27 LYS H . 51140 5 50 . 1 . 1 27 27 LYS N N 15 123.1790 0.0000 . 1 . . . . . 27 LYS N . 51140 5 51 . 1 . 1 28 28 SER H H 1 8.2680 0.0000 . 1 . . . . . 28 SER H . 51140 5 52 . 1 . 1 28 28 SER N N 15 117.5060 0.0000 . 1 . . . . . 28 SER N . 51140 5 53 . 1 . 1 29 29 ALA H H 1 8.3000 0.0000 . 1 . . . . . 29 ALA H . 51140 5 54 . 1 . 1 29 29 ALA N N 15 127.4400 0.0000 . 1 . . . . . 29 ALA N . 51140 5 55 . 1 . 1 31 31 ALA H H 1 8.5180 0.0000 . 1 . . . . . 31 ALA H . 51140 5 56 . 1 . 1 31 31 ALA N N 15 124.9800 0.0000 . 1 . . . . . 31 ALA N . 51140 5 57 . 1 . 1 32 32 THR H H 1 8.0990 0.0000 . 1 . . . . . 32 THR H . 51140 5 58 . 1 . 1 32 32 THR N N 15 112.9950 0.0000 . 1 . . . . . 32 THR N . 51140 5 59 . 1 . 1 33 33 GLY H H 1 8.4080 0.0000 . 1 . . . . . 33 GLY H . 51140 5 60 . 1 . 1 33 33 GLY N N 15 111.4140 0.0000 . 1 . . . . . 33 GLY N . 51140 5 61 . 1 . 1 34 34 GLY H H 1 8.2810 0.0000 . 1 . . . . . 34 GLY H . 51140 5 62 . 1 . 1 34 34 GLY N N 15 109.4000 0.0000 . 1 . . . . . 34 GLY N . 51140 5 63 . 1 . 1 35 35 VAL H H 1 7.9700 0.0000 . 1 . . . . . 35 VAL H . 51140 5 64 . 1 . 1 35 35 VAL N N 15 119.9160 0.0000 . 1 . . . . . 35 VAL N . 51140 5 65 . 1 . 1 36 36 LYS H H 1 8.3770 0.0000 . 1 . . . . . 36 LYS H . 51140 5 66 . 1 . 1 36 36 LYS N N 15 126.4590 0.0000 . 1 . . . . . 36 LYS N . 51140 5 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_6 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_6 _Assigned_chem_shift_list.Entry_ID 51140 _Assigned_chem_shift_list.ID 6 _Assigned_chem_shift_list.Name H3-193-pH6-200KCl_2 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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-15N TROSY' . . . 51140 6 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 . . 51140 6 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 27 27 LYS H H 1 8.3660 0.0000 . 1 . . . . . 27 LYS H . 51140 6 2 . 1 . 1 27 27 LYS N N 15 123.1060 0.0000 . 1 . . . . . 27 LYS N . 51140 6 3 . 1 . 1 32 32 THR H H 1 8.1190 0.0000 . 1 . . . . . 32 THR H . 51140 6 4 . 1 . 1 32 32 THR N N 15 113.1750 0.0000 . 1 . . . . . 32 THR N . 51140 6 5 . 1 . 1 35 35 VAL H H 1 7.9890 0.0000 . 1 . . . . . 35 VAL H . 51140 6 6 . 1 . 1 35 35 VAL N N 15 119.9860 0.0000 . 1 . . . . . 35 VAL N . 51140 6 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_7 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_7 _Assigned_chem_shift_list.Entry_ID 51140 _Assigned_chem_shift_list.ID 7 _Assigned_chem_shift_list.Name H3-193-pH6-300KCl_1 _Assigned_chem_shift_list.Sample_condition_list_ID 4 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_4 _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 13 '2D 1H-15N TROSY' . . . 51140 7 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 . . 51140 7 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 2 2 ARG H H 1 8.7570 0.0000 . 1 . . . . . 2 ARG H . 51140 7 2 . 1 . 1 2 2 ARG N N 15 121.2570 0.0000 . 1 . . . . . 2 ARG N . 51140 7 3 . 1 . 1 3 3 THR H H 1 8.3780 0.0000 . 1 . . . . . 3 THR H . 51140 7 4 . 1 . 1 3 3 THR N N 15 117.3160 0.0000 . 1 . . . . . 3 THR N . 51140 7 5 . 1 . 1 4 4 LYS H H 1 8.5320 0.0000 . 1 . . . . . 4 LYS H . 51140 7 6 . 1 . 1 4 4 LYS N N 15 124.7020 0.0000 . 1 . . . . . 4 LYS N . 51140 7 7 . 1 . 1 5 5 GLN H H 1 8.5820 0.0000 . 1 . . . . . 5 GLN H . 51140 7 8 . 1 . 1 5 5 GLN N N 15 122.7390 0.0000 . 1 . . . . . 5 GLN N . 51140 7 9 . 1 . 1 6 6 THR H H 1 8.2110 0.0000 . 1 . . . . . 6 THR H . 51140 7 10 . 1 . 1 6 6 THR N N 15 116.3940 0.0000 . 1 . . . . . 6 THR N . 51140 7 11 . 1 . 1 7 7 ALA H H 1 8.3750 0.0000 . 1 . . . . . 7 ALA H . 51140 7 12 . 1 . 1 7 7 ALA N N 15 127.0340 0.0000 . 1 . . . . . 7 ALA N . 51140 7 13 . 1 . 1 8 8 ARG H H 1 8.3360 0.0000 . 1 . . . . . 8 ARG H . 51140 7 14 . 1 . 1 8 8 ARG N N 15 121.2070 0.0000 . 1 . . . . . 8 ARG N . 51140 7 15 . 1 . 1 9 9 LYS H H 1 8.4190 0.0000 . 1 . . . . . 9 LYS H . 51140 7 16 . 1 . 1 9 9 LYS N N 15 123.3240 0.0000 . 1 . . . . . 9 LYS N . 51140 7 17 . 1 . 1 10 10 SER H H 1 8.4570 0.0000 . 1 . . . . . 10 SER H . 51140 7 18 . 1 . 1 10 10 SER N N 15 117.8080 0.0000 . 1 . . . . . 10 SER N . 51140 7 19 . 1 . 1 11 11 THR H H 1 8.2760 0.0000 . 1 . . . . . 11 THR H . 51140 7 20 . 1 . 1 11 11 THR N N 15 115.8980 0.0000 . 1 . . . . . 11 THR N . 51140 7 21 . 1 . 1 12 12 GLY H H 1 8.4500 0.0000 . 1 . . . . . 12 GLY H . 51140 7 22 . 1 . 1 12 12 GLY N N 15 111.4520 0.0000 . 1 . . . . . 12 GLY N . 51140 7 23 . 1 . 1 13 13 GLY H H 1 8.3120 0.0000 . 1 . . . . . 13 GLY H . 51140 7 24 . 1 . 1 13 13 GLY N N 15 109.4010 0.0000 . 1 . . . . . 13 GLY N . 51140 7 25 . 1 . 1 14 14 LYS H H 1 8.1950 0.0000 . 1 . . . . . 14 LYS H . 51140 7 26 . 1 . 1 14 14 LYS N N 15 121.3650 0.0000 . 1 . . . . . 14 LYS N . 51140 7 27 . 1 . 1 15 15 ALA H H 1 8.3970 0.0000 . 1 . . . . . 15 ALA H . 51140 7 28 . 1 . 1 15 15 ALA N N 15 127.3040 0.0000 . 1 . . . . . 15 ALA N . 51140 7 29 . 1 . 1 17 17 ARG H H 1 8.4540 0.0000 . 1 . . . . . 17 ARG H . 51140 7 30 . 1 . 1 17 17 ARG N N 15 122.0240 0.0000 . 1 . . . . . 17 ARG N . 51140 7 31 . 1 . 1 18 18 LYS H H 1 8.4440 0.0000 . 1 . . . . . 18 LYS H . 51140 7 32 . 1 . 1 18 18 LYS N N 15 123.4740 0.0000 . 1 . . . . . 18 LYS N . 51140 7 33 . 1 . 1 19 19 GLN H H 1 8.4410 0.0000 . 1 . . . . . 19 GLN H . 51140 7 34 . 1 . 1 19 19 GLN N N 15 122.4020 0.0000 . 1 . . . . . 19 GLN N . 51140 7 35 . 1 . 1 20 20 LEU H H 1 8.3280 0.0000 . 1 . . . . . 20 LEU H . 51140 7 36 . 1 . 1 20 20 LEU N N 15 124.4030 0.0000 . 1 . . . . . 20 LEU N . 51140 7 37 . 1 . 1 21 21 ALA H H 1 8.3830 0.0000 . 1 . . . . . 21 ALA H . 51140 7 38 . 1 . 1 21 21 ALA N N 15 125.3330 0.0000 . 1 . . . . . 21 ALA N . 51140 7 39 . 1 . 1 22 22 THR H H 1 8.0610 0.0000 . 1 . . . . . 22 THR H . 51140 7 40 . 1 . 1 22 22 THR N N 15 114.0400 0.0000 . 1 . . . . . 22 THR N . 51140 7 41 . 1 . 1 23 23 LYS H H 1 8.3220 0.0000 . 1 . . . . . 23 LYS H . 51140 7 42 . 1 . 1 23 23 LYS N N 15 124.0320 0.0000 . 1 . . . . . 23 LYS N . 51140 7 43 . 1 . 1 24 24 ALA H H 1 8.2790 0.0000 . 1 . . . . . 24 ALA H . 51140 7 44 . 1 . 1 24 24 ALA N N 15 125.3040 0.0000 . 1 . . . . . 24 ALA N . 51140 7 45 . 1 . 1 25 25 ALA H H 1 8.2110 0.0000 . 1 . . . . . 25 ALA H . 51140 7 46 . 1 . 1 25 25 ALA N N 15 123.7680 0.0000 . 1 . . . . . 25 ALA N . 51140 7 47 . 1 . 1 26 26 ARG H H 1 8.2430 0.0000 . 1 . . . . . 26 ARG H . 51140 7 48 . 1 . 1 26 26 ARG N N 15 120.8000 0.0000 . 1 . . . . . 26 ARG N . 51140 7 49 . 1 . 1 27 27 LYS H H 1 8.3790 0.0000 . 1 . . . . . 27 LYS H . 51140 7 50 . 1 . 1 27 27 LYS N N 15 123.2110 0.0000 . 1 . . . . . 27 LYS N . 51140 7 51 . 1 . 1 28 28 SER H H 1 8.2810 0.0000 . 1 . . . . . 28 SER H . 51140 7 52 . 1 . 1 28 28 SER N N 15 117.5860 0.0000 . 1 . . . . . 28 SER N . 51140 7 53 . 1 . 1 29 29 ALA H H 1 8.3070 0.0000 . 1 . . . . . 29 ALA H . 51140 7 54 . 1 . 1 29 29 ALA N N 15 127.4260 0.0000 . 1 . . . . . 29 ALA N . 51140 7 55 . 1 . 1 31 31 ALA H H 1 8.5210 0.0000 . 1 . . . . . 31 ALA H . 51140 7 56 . 1 . 1 31 31 ALA N N 15 124.9900 0.0000 . 1 . . . . . 31 ALA N . 51140 7 57 . 1 . 1 32 32 THR H H 1 8.1070 0.0000 . 1 . . . . . 32 THR H . 51140 7 58 . 1 . 1 32 32 THR N N 15 113.0080 0.0000 . 1 . . . . . 32 THR N . 51140 7 59 . 1 . 1 33 33 GLY H H 1 8.4130 0.0000 . 1 . . . . . 33 GLY H . 51140 7 60 . 1 . 1 33 33 GLY N N 15 111.4240 0.0000 . 1 . . . . . 33 GLY N . 51140 7 61 . 1 . 1 34 34 GLY H H 1 8.2850 0.0000 . 1 . . . . . 34 GLY H . 51140 7 62 . 1 . 1 34 34 GLY N N 15 109.4160 0.0000 . 1 . . . . . 34 GLY N . 51140 7 63 . 1 . 1 35 35 VAL H H 1 7.9840 0.0000 . 1 . . . . . 35 VAL H . 51140 7 64 . 1 . 1 35 35 VAL N N 15 119.9890 0.0000 . 1 . . . . . 35 VAL N . 51140 7 65 . 1 . 1 36 36 LYS H H 1 8.3910 0.0000 . 1 . . . . . 36 LYS H . 51140 7 66 . 1 . 1 36 36 LYS N N 15 126.5430 0.0000 . 1 . . . . . 36 LYS N . 51140 7 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_8 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_8 _Assigned_chem_shift_list.Entry_ID 51140 _Assigned_chem_shift_list.ID 8 _Assigned_chem_shift_list.Name H3-193-pH6-300KCl_2 _Assigned_chem_shift_list.Sample_condition_list_ID 4 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_4 _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 13 '2D 1H-15N TROSY' . . . 51140 8 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 . . 51140 8 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 32 32 THR H H 1 8.1290 0.0000 . 1 . . . . . 32 THR H . 51140 8 2 . 1 . 1 32 32 THR N N 15 113.1740 0.0000 . 1 . . . . . 32 THR N . 51140 8 3 . 1 . 1 35 35 VAL H H 1 8.0070 0.0000 . 1 . . . . . 35 VAL H . 51140 8 4 . 1 . 1 35 35 VAL N N 15 120.0030 0.0000 . 1 . . . . . 35 VAL N . 51140 8 stop_ save_