################################### # 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_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4179 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 ; There was a minor conformer present due to cis-trans isomerization about the N-acetyl-proline peptide bond. Chemical shifts of the NH and alpha protons are reported for Pro5-Tyr10 of the minor conformer and for the beta proton of Ser6. The remaining protons appeared to have the same chemical shift as in both the cis and the trans conformers or they were not assigned. ; _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 $sample_one . 4179 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 PRO HA H 1 4.61 . . 1 . . . . . . . . 4179 1 2 . 1 1 1 1 PRO HB2 H 1 1.95 . . 2 . . . . . . . . 4179 1 3 . 1 1 1 1 PRO HB3 H 1 1.86 . . 2 . . . . . . . . 4179 1 4 . 1 1 1 1 PRO HG2 H 1 2.10 . . 1 . . . . . . . . 4179 1 5 . 1 1 1 1 PRO HG3 H 1 2.10 . . 1 . . . . . . . . 4179 1 6 . 1 1 1 1 PRO HD2 H 1 2.40 . . 1 . . . . . . . . 4179 1 7 . 1 1 1 1 PRO HD3 H 1 2.40 . . 1 . . . . . . . . 4179 1 8 . 1 1 2 2 SER H H 1 8.38 . . 1 . . . . . . . . 4179 1 9 . 1 1 2 2 SER HA H 1 4.35 . . 1 . . . . . . . . 4179 1 10 . 1 1 2 2 SER HB2 H 1 3.82 . . 1 . . . . . . . . 4179 1 11 . 1 1 2 2 SER HB3 H 1 3.82 . . 1 . . . . . . . . 4179 1 12 . 1 1 3 3 VAL H H 1 8.03 . . 1 . . . . . . . . 4179 1 13 . 1 1 3 3 VAL HA H 1 4.07 . . 1 . . . . . . . . 4179 1 14 . 1 1 3 3 VAL HB H 1 2.08 . . 1 . . . . . . . . 4179 1 15 . 1 1 3 3 VAL HG11 H 1 0.92 . . 1 . . . . . . . . 4179 1 16 . 1 1 3 3 VAL HG12 H 1 0.92 . . 1 . . . . . . . . 4179 1 17 . 1 1 3 3 VAL HG13 H 1 0.92 . . 1 . . . . . . . . 4179 1 18 . 1 1 3 3 VAL HG21 H 1 0.92 . . 1 . . . . . . . . 4179 1 19 . 1 1 3 3 VAL HG22 H 1 0.92 . . 1 . . . . . . . . 4179 1 20 . 1 1 3 3 VAL HG23 H 1 0.92 . . 1 . . . . . . . . 4179 1 21 . 1 1 4 4 ARG H H 1 8.31 . . 1 . . . . . . . . 4179 1 22 . 1 1 4 4 ARG HA H 1 4.18 . . 1 . . . . . . . . 4179 1 23 . 1 1 4 4 ARG HB2 H 1 1.57 . . 2 . . . . . . . . 4179 1 24 . 1 1 4 4 ARG HB3 H 1 1.52 . . 2 . . . . . . . . 4179 1 25 . 1 1 4 4 ARG HG2 H 1 1.70 . . 1 . . . . . . . . 4179 1 26 . 1 1 4 4 ARG HG3 H 1 1.70 . . 1 . . . . . . . . 4179 1 27 . 1 1 4 4 ARG HD2 H 1 3.14 . . 2 . . . . . . . . 4179 1 28 . 1 1 4 4 ARG HD3 H 1 3.90 . . 2 . . . . . . . . 4179 1 29 . 1 1 5 5 LYS H H 1 8.25 . . 1 . . . . . . . . 4179 1 30 . 1 1 5 5 LYS HA H 1 4.17 . . 1 . . . . . . . . 4179 1 31 . 1 1 5 5 LYS HB2 H 1 1.32 . . 2 . . . . . . . . 4179 1 32 . 1 1 5 5 LYS HB3 H 1 1.23 . . 2 . . . . . . . . 4179 1 33 . 1 1 5 5 LYS HG2 H 1 1.65 . . 1 . . . . . . . . 4179 1 34 . 1 1 5 5 LYS HG3 H 1 1.65 . . 1 . . . . . . . . 4179 1 35 . 1 1 5 5 LYS HD2 H 1 2.93 . . 1 . . . . . . . . 4179 1 36 . 1 1 5 5 LYS HD3 H 1 2.93 . . 1 . . . . . . . . 4179 1 37 . 1 1 6 6 TYR H H 1 8.19 . . 1 . . . . . . . . 4179 1 38 . 1 1 6 6 TYR HA H 1 4.41 . . 1 . . . . . . . . 4179 1 39 . 1 1 6 6 TYR HB2 H 1 3.05 . . 2 . . . . . . . . 4179 1 40 . 1 1 6 6 TYR HB3 H 1 2.89 . . 2 . . . . . . . . 4179 1 41 . 1 1 7 7 ALA H H 1 8.20 . . 1 . . . . . . . . 4179 1 42 . 1 1 7 7 ALA HA H 1 4.21 . . 1 . . . . . . . . 4179 1 43 . 1 1 7 7 ALA HB1 H 1 1.36 . . 1 . . . . . . . . 4179 1 44 . 1 1 7 7 ALA HB2 H 1 1.36 . . 1 . . . . . . . . 4179 1 45 . 1 1 7 7 ALA HB3 H 1 1.36 . . 1 . . . . . . . . 4179 1 46 . 1 1 8 8 ARG H H 1 8.24 . . 1 . . . . . . . . 4179 1 47 . 1 1 8 8 ARG HA H 1 4.18 . . 1 . . . . . . . . 4179 1 48 . 1 1 8 8 ARG HB2 H 1 1.63 . . 1 . . . . . . . . 4179 1 49 . 1 1 8 8 ARG HB3 H 1 1.63 . . 1 . . . . . . . . 4179 1 50 . 1 1 8 8 ARG HG2 H 1 1.83 . . 2 . . . . . . . . 4179 1 51 . 1 1 8 8 ARG HG3 H 1 1.76 . . 2 . . . . . . . . 4179 1 52 . 1 1 8 8 ARG HD2 H 1 4.08 . . 2 . . . . . . . . 4179 1 53 . 1 1 8 8 ARG HD3 H 1 3.19 . . 2 . . . . . . . . 4179 1 54 . 1 1 8 8 ARG HE H 1 7.20 . . 1 . . . . . . . . 4179 1 55 . 1 1 9 9 GLU H H 1 8.48 . . 1 . . . . . . . . 4179 1 56 . 1 1 9 9 GLU HA H 1 4.23 . . 1 . . . . . . . . 4179 1 57 . 1 1 9 9 GLU HB2 H 1 1.97 . . 1 . . . . . . . . 4179 1 58 . 1 1 9 9 GLU HB3 H 1 1.97 . . 1 . . . . . . . . 4179 1 59 . 1 1 9 9 GLU HG2 H 1 2.29 . . 2 . . . . . . . . 4179 1 60 . 1 1 9 9 GLU HG3 H 1 2.06 . . 2 . . . . . . . . 4179 1 61 . 1 1 10 10 LYS H H 1 8.40 . . 1 . . . . . . . . 4179 1 62 . 1 1 10 10 LYS HA H 1 4.21 . . 1 . . . . . . . . 4179 1 63 . 1 1 10 10 LYS HB2 H 1 1.80 . . 1 . . . . . . . . 4179 1 64 . 1 1 10 10 LYS HB3 H 1 1.80 . . 1 . . . . . . . . 4179 1 65 . 1 1 10 10 LYS HG2 H 1 1.67 . . 2 . . . . . . . . 4179 1 66 . 1 1 10 10 LYS HG3 H 1 1.44 . . 2 . . . . . . . . 4179 1 67 . 1 1 10 10 LYS HD2 H 1 2.97 . . 1 . . . . . . . . 4179 1 68 . 1 1 10 10 LYS HD3 H 1 2.97 . . 1 . . . . . . . . 4179 1 69 . 1 1 10 10 LYS HE2 H 1 3.92 . . 1 . . . . . . . . 4179 1 70 . 1 1 10 10 LYS HE3 H 1 3.92 . . 1 . . . . . . . . 4179 1 71 . 1 1 11 11 GLY H H 1 8.41 . . 1 . . . . . . . . 4179 1 72 . 1 1 11 11 GLY HA2 H 1 3.93 . . 1 . . . . . . . . 4179 1 73 . 1 1 11 11 GLY HA3 H 1 3.93 . . 1 . . . . . . . . 4179 1 74 . 1 1 12 12 VAL H H 1 7.97 . . 1 . . . . . . . . 4179 1 75 . 1 1 12 12 VAL HA H 1 4.07 . . 1 . . . . . . . . 4179 1 76 . 1 1 12 12 VAL HB H 1 2.09 . . 1 . . . . . . . . 4179 1 77 . 1 1 12 12 VAL HG11 H 1 0.94 . . 1 . . . . . . . . 4179 1 78 . 1 1 12 12 VAL HG12 H 1 0.94 . . 1 . . . . . . . . 4179 1 79 . 1 1 12 12 VAL HG13 H 1 0.94 . . 1 . . . . . . . . 4179 1 80 . 1 1 12 12 VAL HG21 H 1 0.94 . . 1 . . . . . . . . 4179 1 81 . 1 1 12 12 VAL HG22 H 1 0.94 . . 1 . . . . . . . . 4179 1 82 . 1 1 12 12 VAL HG23 H 1 0.94 . . 1 . . . . . . . . 4179 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_two _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_two _Assigned_chem_shift_list.Entry_ID 4179 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 $sample_one . 4179 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 1 1 1 PRO HA H 1 3.53 . . 1 . . . . . . . . 4179 2 2 . 2 1 1 1 PRO HB2 H 1 1.95 . . 2 . . . . . . . . 4179 2 3 . 2 1 1 1 PRO HB3 H 1 1.86 . . 2 . . . . . . . . 4179 2 4 . 2 1 1 1 PRO HG2 H 1 2.10 . . 1 . . . . . . . . 4179 2 5 . 2 1 1 1 PRO HG3 H 1 2.10 . . 1 . . . . . . . . 4179 2 6 . 2 1 1 1 PRO HD2 H 1 2.40 . . 1 . . . . . . . . 4179 2 7 . 2 1 1 1 PRO HD3 H 1 2.40 . . 1 . . . . . . . . 4179 2 8 . 2 1 2 2 SER H H 1 8.56 . . 1 . . . . . . . . 4179 2 9 . 2 1 2 2 SER HA H 1 4.40 . . 1 . . . . . . . . 4179 2 10 . 2 1 2 2 SER HB2 H 1 3.84 . . 1 . . . . . . . . 4179 2 11 . 2 1 2 2 SER HB3 H 1 3.84 . . 1 . . . . . . . . 4179 2 12 . 2 1 3 3 VAL H H 1 8.22 . . 1 . . . . . . . . 4179 2 13 . 2 1 3 3 VAL HA H 1 4.09 . . 1 . . . . . . . . 4179 2 14 . 2 1 4 4 ARG H H 1 8.37 . . 1 . . . . . . . . 4179 2 15 . 2 1 4 4 ARG HA H 1 4.21 . . 1 . . . . . . . . 4179 2 16 . 2 1 5 5 LYS H H 1 8.28 . . 1 . . . . . . . . 4179 2 17 . 2 1 5 5 LYS HA H 1 4.19 . . 1 . . . . . . . . 4179 2 18 . 2 1 6 6 TYR H H 1 8.21 . . 1 . . . . . . . . 4179 2 19 . 2 1 6 6 TYR HA H 1 4.43 . . 1 . . . . . . . . 4179 2 stop_ save_