################################### # 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_csr_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode csr_1 _Assigned_chem_shift_list.Entry_ID 6437 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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_1 . 6437 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 PHE HA H 1 4.14 0.01 . 1 . . . . . . . . 6437 1 2 . 1 1 1 1 PHE HB2 H 1 2.92 0.01 . 1 . . . . . . . . 6437 1 3 . 1 1 1 1 PHE HB3 H 1 2.92 0.01 . 1 . . . . . . . . 6437 1 4 . 1 1 1 1 PHE HD1 H 1 7.04 0.01 . 1 . . . . . . . . 6437 1 5 . 1 1 1 1 PHE HD2 H 1 7.04 0.01 . 1 . . . . . . . . 6437 1 6 . 1 1 1 1 PHE HE1 H 1 7.20 0.01 . 1 . . . . . . . . 6437 1 7 . 1 1 1 1 PHE HE2 H 1 7.20 0.01 . 1 . . . . . . . . 6437 1 8 . 1 1 1 1 PHE HZ H 1 7.20 0.01 . 1 . . . . . . . . 6437 1 9 . 1 1 2 2 GLN H H 1 8.43 0.01 . 1 . . . . . . . . 6437 1 10 . 1 1 2 2 GLN HA H 1 4.30 0.01 . 1 . . . . . . . . 6437 1 11 . 1 1 2 2 GLN HB2 H 1 1.92 0.01 . 2 . . . . . . . . 6437 1 12 . 1 1 2 2 GLN HB3 H 1 1.83 0.01 . 2 . . . . . . . . 6437 1 13 . 1 1 2 2 GLN HG2 H 1 2.21 0.01 . 1 . . . . . . . . 6437 1 14 . 1 1 2 2 GLN HG3 H 1 2.21 0.01 . 1 . . . . . . . . 6437 1 15 . 1 1 2 2 GLN HE21 H 1 6.82 0.01 . 2 . . . . . . . . 6437 1 16 . 1 1 2 2 GLN HE22 H 1 7.45 0.01 . 2 . . . . . . . . 6437 1 17 . 1 1 3 3 TRP H H 1 8.14 0.01 . 1 . . . . . . . . 6437 1 18 . 1 1 3 3 TRP HA H 1 4.55 0.01 . 1 . . . . . . . . 6437 1 19 . 1 1 3 3 TRP HB2 H 1 3.25 0.01 . 1 . . . . . . . . 6437 1 20 . 1 1 3 3 TRP HB3 H 1 3.25 0.01 . 1 . . . . . . . . 6437 1 21 . 1 1 3 3 TRP HD1 H 1 7.29 0.01 . 1 . . . . . . . . 6437 1 22 . 1 1 3 3 TRP HE1 H 1 10.13 0.01 . 1 . . . . . . . . 6437 1 23 . 1 1 3 3 TRP HE3 H 1 7.61 0.01 . 1 . . . . . . . . 6437 1 24 . 1 1 3 3 TRP HZ2 H 1 7.40 0.01 . 1 . . . . . . . . 6437 1 25 . 1 1 3 3 TRP HZ3 H 1 7.14 0.01 . 1 . . . . . . . . 6437 1 26 . 1 1 3 3 TRP HH2 H 1 7.17 0.01 . 1 . . . . . . . . 6437 1 27 . 1 1 4 4 GLN H H 1 8.19 0.01 . 1 . . . . . . . . 6437 1 28 . 1 1 4 4 GLN HA H 1 4.19 0.01 . 1 . . . . . . . . 6437 1 29 . 1 1 4 4 GLN HB2 H 1 1.95 0.01 . 2 . . . . . . . . 6437 1 30 . 1 1 4 4 GLN HB3 H 1 1.83 0.01 . 2 . . . . . . . . 6437 1 31 . 1 1 4 4 GLN HG2 H 1 2.19 0.01 . 2 . . . . . . . . 6437 1 32 . 1 1 4 4 GLN HG3 H 1 2.05 0.01 . 2 . . . . . . . . 6437 1 33 . 1 1 4 4 GLN HE21 H 1 7.42 0.01 . 2 . . . . . . . . 6437 1 34 . 1 1 4 4 GLN HE22 H 1 6.81 0.01 . 2 . . . . . . . . 6437 1 35 . 1 1 5 5 ARG H H 1 8.19 0.01 . 1 . . . . . . . . 6437 1 36 . 1 1 5 5 ARG HA H 1 4.13 0.01 . 1 . . . . . . . . 6437 1 37 . 1 1 5 5 ARG HB2 H 1 1.76 0.01 . 2 . . . . . . . . 6437 1 38 . 1 1 5 5 ARG HB3 H 1 1.69 0.01 . 2 . . . . . . . . 6437 1 39 . 1 1 5 5 ARG HG2 H 1 1.57 0.01 . 2 . . . . . . . . 6437 1 40 . 1 1 5 5 ARG HG3 H 1 1.52 0.01 . 2 . . . . . . . . 6437 1 41 . 1 1 5 5 ARG HD2 H 1 3.13 0.01 . 1 . . . . . . . . 6437 1 42 . 1 1 5 5 ARG HD3 H 1 3.13 0.01 . 1 . . . . . . . . 6437 1 43 . 1 1 5 5 ARG HE H 1 7.15 0.01 . 1 . . . . . . . . 6437 1 44 . 1 1 6 6 ASN H H 1 8.43 0.01 . 1 . . . . . . . . 6437 1 45 . 1 1 6 6 ASN HA H 1 4.67 0.01 . 1 . . . . . . . . 6437 1 46 . 1 1 6 6 ASN HB2 H 1 2.80 0.01 . 2 . . . . . . . . 6437 1 47 . 1 1 6 6 ASN HB3 H 1 2.70 0.01 . 2 . . . . . . . . 6437 1 48 . 1 1 6 6 ASN HD21 H 1 7.57 0.01 . 2 . . . . . . . . 6437 1 49 . 1 1 6 6 ASN HD22 H 1 6.87 0.01 . 2 . . . . . . . . 6437 1 50 . 1 1 7 7 ILE H H 1 8.03 0.01 . 1 . . . . . . . . 6437 1 51 . 1 1 7 7 ILE HA H 1 4.13 0.01 . 1 . . . . . . . . 6437 1 52 . 1 1 7 7 ILE HB H 1 1.84 0.01 . 1 . . . . . . . . 6437 1 53 . 1 1 7 7 ILE HG12 H 1 1.39 0.01 . 2 . . . . . . . . 6437 1 54 . 1 1 7 7 ILE HG13 H 1 1.13 0.01 . 2 . . . . . . . . 6437 1 55 . 1 1 7 7 ILE HG21 H 1 0.86 0.01 . 1 . . . . . . . . 6437 1 56 . 1 1 7 7 ILE HG22 H 1 0.86 0.01 . 1 . . . . . . . . 6437 1 57 . 1 1 7 7 ILE HG23 H 1 0.86 0.01 . 1 . . . . . . . . 6437 1 58 . 1 1 7 7 ILE HD11 H 1 0.82 0.01 . 1 . . . . . . . . 6437 1 59 . 1 1 7 7 ILE HD12 H 1 0.82 0.01 . 1 . . . . . . . . 6437 1 60 . 1 1 7 7 ILE HD13 H 1 0.82 0.01 . 1 . . . . . . . . 6437 1 61 . 1 1 8 8 ARG H H 1 8.32 0.01 . 1 . . . . . . . . 6437 1 62 . 1 1 8 8 ARG HA H 1 4.29 0.01 . 1 . . . . . . . . 6437 1 63 . 1 1 8 8 ARG HB2 H 1 1.78 0.01 . 2 . . . . . . . . 6437 1 64 . 1 1 8 8 ARG HB3 H 1 1.71 0.01 . 2 . . . . . . . . 6437 1 65 . 1 1 8 8 ARG HG2 H 1 1.61 0.01 . 2 . . . . . . . . 6437 1 66 . 1 1 8 8 ARG HG3 H 1 1.53 0.01 . 2 . . . . . . . . 6437 1 67 . 1 1 8 8 ARG HD2 H 1 3.15 0.01 . 1 . . . . . . . . 6437 1 68 . 1 1 8 8 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . 6437 1 69 . 1 1 8 8 ARG HE H 1 7.15 0.01 . 1 . . . . . . . . 6437 1 70 . 1 1 9 9 LYS H H 1 8.32 0.01 . 1 . . . . . . . . 6437 1 71 . 1 1 9 9 LYS HA H 1 4.29 0.01 . 1 . . . . . . . . 6437 1 72 . 1 1 9 9 LYS HB2 H 1 1.78 0.01 . 2 . . . . . . . . 6437 1 73 . 1 1 9 9 LYS HB3 H 1 1.66 0.01 . 2 . . . . . . . . 6437 1 74 . 1 1 9 9 LYS HG2 H 1 1.40 0.01 . 2 . . . . . . . . 6437 1 75 . 1 1 9 9 LYS HG3 H 1 1.34 0.01 . 2 . . . . . . . . 6437 1 76 . 1 1 9 9 LYS HD2 H 1 1.64 0.01 . 1 . . . . . . . . 6437 1 77 . 1 1 9 9 LYS HD3 H 1 1.64 0.01 . 1 . . . . . . . . 6437 1 78 . 1 1 9 9 LYS HE2 H 1 2.95 0.01 . 1 . . . . . . . . 6437 1 79 . 1 1 9 9 LYS HE3 H 1 2.95 0.01 . 1 . . . . . . . . 6437 1 80 . 1 1 9 9 LYS HZ1 H 1 7.50 0.01 . 1 . . . . . . . . 6437 1 81 . 1 1 9 9 LYS HZ2 H 1 7.50 0.01 . 1 . . . . . . . . 6437 1 82 . 1 1 9 9 LYS HZ3 H 1 7.50 0.01 . 1 . . . . . . . . 6437 1 83 . 1 1 10 10 VAL H H 1 8.18 0.01 . 1 . . . . . . . . 6437 1 84 . 1 1 10 10 VAL HA H 1 4.09 0.01 . 1 . . . . . . . . 6437 1 85 . 1 1 10 10 VAL HB H 1 2.05 0.01 . 1 . . . . . . . . 6437 1 86 . 1 1 10 10 VAL HG11 H 1 0.90 0.01 . 1 . . . . . . . . 6437 1 87 . 1 1 10 10 VAL HG12 H 1 0.90 0.01 . 1 . . . . . . . . 6437 1 88 . 1 1 10 10 VAL HG13 H 1 0.90 0.01 . 1 . . . . . . . . 6437 1 89 . 1 1 10 10 VAL HG21 H 1 0.90 0.01 . 1 . . . . . . . . 6437 1 90 . 1 1 10 10 VAL HG22 H 1 0.90 0.01 . 1 . . . . . . . . 6437 1 91 . 1 1 10 10 VAL HG23 H 1 0.90 0.01 . 1 . . . . . . . . 6437 1 92 . 1 1 11 11 ARG H H 1 8.41 0.01 . 1 . . . . . . . . 6437 1 93 . 1 1 11 11 ARG HA H 1 4.25 0.01 . 1 . . . . . . . . 6437 1 94 . 1 1 11 11 ARG HB2 H 1 1.82 0.01 . 2 . . . . . . . . 6437 1 95 . 1 1 11 11 ARG HB3 H 1 1.75 0.01 . 2 . . . . . . . . 6437 1 96 . 1 1 11 11 ARG HG2 H 1 1.61 0.01 . 1 . . . . . . . . 6437 1 97 . 1 1 11 11 ARG HG3 H 1 1.61 0.01 . 1 . . . . . . . . 6437 1 98 . 1 1 11 11 ARG HD2 H 1 3.17 0.01 . 1 . . . . . . . . 6437 1 99 . 1 1 11 11 ARG HD3 H 1 3.17 0.01 . 1 . . . . . . . . 6437 1 100 . 1 1 11 11 ARG HE H 1 7.19 0.01 . 1 . . . . . . . . 6437 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_csr_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode csr_2 _Assigned_chem_shift_list.Entry_ID 6437 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 2 $sample_2 . 6437 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 . 1 1 1 1 PHE HA H 1 4.14 0.01 . 1 . . . . . . . . 6437 2 2 . 1 1 1 1 PHE HB2 H 1 2.92 0.01 . 1 . . . . . . . . 6437 2 3 . 1 1 1 1 PHE HB3 H 1 2.92 0.01 . 1 . . . . . . . . 6437 2 4 . 1 1 1 1 PHE HD1 H 1 7.04 0.01 . 1 . . . . . . . . 6437 2 5 . 1 1 1 1 PHE HD2 H 1 7.04 0.01 . 1 . . . . . . . . 6437 2 6 . 1 1 1 1 PHE HE1 H 1 7.20 0.01 . 1 . . . . . . . . 6437 2 7 . 1 1 1 1 PHE HE2 H 1 7.20 0.01 . 1 . . . . . . . . 6437 2 8 . 1 1 1 1 PHE HZ H 1 7.20 0.01 . 1 . . . . . . . . 6437 2 9 . 1 1 2 2 GLN H H 1 8.43 0.01 . 1 . . . . . . . . 6437 2 10 . 1 1 2 2 GLN HA H 1 4.30 0.01 . 1 . . . . . . . . 6437 2 11 . 1 1 2 2 GLN HB2 H 1 1.92 0.01 . 2 . . . . . . . . 6437 2 12 . 1 1 2 2 GLN HB3 H 1 1.83 0.01 . 2 . . . . . . . . 6437 2 13 . 1 1 2 2 GLN HG2 H 1 2.21 0.01 . 1 . . . . . . . . 6437 2 14 . 1 1 2 2 GLN HG3 H 1 2.21 0.01 . 1 . . . . . . . . 6437 2 15 . 1 1 2 2 GLN HE21 H 1 6.82 0.01 . 2 . . . . . . . . 6437 2 16 . 1 1 2 2 GLN HE22 H 1 7.45 0.01 . 2 . . . . . . . . 6437 2 17 . 1 1 3 3 TRP H H 1 8.14 0.01 . 1 . . . . . . . . 6437 2 18 . 1 1 3 3 TRP HA H 1 4.55 0.01 . 1 . . . . . . . . 6437 2 19 . 1 1 3 3 TRP HB2 H 1 3.25 0.01 . 1 . . . . . . . . 6437 2 20 . 1 1 3 3 TRP HB3 H 1 3.25 0.01 . 1 . . . . . . . . 6437 2 21 . 1 1 3 3 TRP HD1 H 1 7.29 0.01 . 1 . . . . . . . . 6437 2 22 . 1 1 3 3 TRP HE1 H 1 10.13 0.01 . 1 . . . . . . . . 6437 2 23 . 1 1 3 3 TRP HE3 H 1 7.61 0.01 . 1 . . . . . . . . 6437 2 24 . 1 1 3 3 TRP HZ2 H 1 7.40 0.01 . 1 . . . . . . . . 6437 2 25 . 1 1 3 3 TRP HZ3 H 1 7.14 0.01 . 1 . . . . . . . . 6437 2 26 . 1 1 3 3 TRP HH2 H 1 7.17 0.01 . 1 . . . . . . . . 6437 2 27 . 1 1 4 4 GLN H H 1 8.19 0.01 . 1 . . . . . . . . 6437 2 28 . 1 1 4 4 GLN HA H 1 4.19 0.01 . 1 . . . . . . . . 6437 2 29 . 1 1 4 4 GLN HB2 H 1 1.95 0.01 . 2 . . . . . . . . 6437 2 30 . 1 1 4 4 GLN HB3 H 1 1.83 0.01 . 2 . . . . . . . . 6437 2 31 . 1 1 4 4 GLN HG2 H 1 2.19 0.01 . 2 . . . . . . . . 6437 2 32 . 1 1 4 4 GLN HG3 H 1 2.05 0.01 . 2 . . . . . . . . 6437 2 33 . 1 1 4 4 GLN HE21 H 1 7.42 0.01 . 2 . . . . . . . . 6437 2 34 . 1 1 4 4 GLN HE22 H 1 6.81 0.01 . 2 . . . . . . . . 6437 2 35 . 1 1 5 5 ARG H H 1 8.19 0.01 . 1 . . . . . . . . 6437 2 36 . 1 1 5 5 ARG HA H 1 4.13 0.01 . 1 . . . . . . . . 6437 2 37 . 1 1 5 5 ARG HB2 H 1 1.76 0.01 . 2 . . . . . . . . 6437 2 38 . 1 1 5 5 ARG HB3 H 1 1.69 0.01 . 2 . . . . . . . . 6437 2 39 . 1 1 5 5 ARG HG2 H 1 1.57 0.01 . 2 . . . . . . . . 6437 2 40 . 1 1 5 5 ARG HG3 H 1 1.52 0.01 . 2 . . . . . . . . 6437 2 41 . 1 1 5 5 ARG HD2 H 1 3.13 0.01 . 1 . . . . . . . . 6437 2 42 . 1 1 5 5 ARG HD3 H 1 3.13 0.01 . 1 . . . . . . . . 6437 2 43 . 1 1 5 5 ARG HE H 1 7.15 0.01 . 1 . . . . . . . . 6437 2 44 . 1 1 6 6 ASN H H 1 8.43 0.01 . 1 . . . . . . . . 6437 2 45 . 1 1 6 6 ASN HA H 1 4.67 0.01 . 1 . . . . . . . . 6437 2 46 . 1 1 6 6 ASN HB2 H 1 2.80 0.01 . 2 . . . . . . . . 6437 2 47 . 1 1 6 6 ASN HB3 H 1 2.70 0.01 . 2 . . . . . . . . 6437 2 48 . 1 1 6 6 ASN HD21 H 1 7.57 0.01 . 2 . . . . . . . . 6437 2 49 . 1 1 6 6 ASN HD22 H 1 6.87 0.01 . 2 . . . . . . . . 6437 2 50 . 1 1 7 7 ILE H H 1 8.03 0.01 . 1 . . . . . . . . 6437 2 51 . 1 1 7 7 ILE HA H 1 4.13 0.01 . 1 . . . . . . . . 6437 2 52 . 1 1 7 7 ILE HB H 1 1.84 0.01 . 1 . . . . . . . . 6437 2 53 . 1 1 7 7 ILE HG12 H 1 1.39 0.01 . 2 . . . . . . . . 6437 2 54 . 1 1 7 7 ILE HG13 H 1 1.13 0.01 . 2 . . . . . . . . 6437 2 55 . 1 1 7 7 ILE HG21 H 1 0.86 0.01 . 1 . . . . . . . . 6437 2 56 . 1 1 7 7 ILE HG22 H 1 0.86 0.01 . 1 . . . . . . . . 6437 2 57 . 1 1 7 7 ILE HG23 H 1 0.86 0.01 . 1 . . . . . . . . 6437 2 58 . 1 1 7 7 ILE HD11 H 1 0.82 0.01 . 1 . . . . . . . . 6437 2 59 . 1 1 7 7 ILE HD12 H 1 0.82 0.01 . 1 . . . . . . . . 6437 2 60 . 1 1 7 7 ILE HD13 H 1 0.82 0.01 . 1 . . . . . . . . 6437 2 61 . 1 1 8 8 ARG H H 1 8.32 0.01 . 1 . . . . . . . . 6437 2 62 . 1 1 8 8 ARG HA H 1 4.29 0.01 . 1 . . . . . . . . 6437 2 63 . 1 1 8 8 ARG HB2 H 1 1.78 0.01 . 2 . . . . . . . . 6437 2 64 . 1 1 8 8 ARG HB3 H 1 1.71 0.01 . 2 . . . . . . . . 6437 2 65 . 1 1 8 8 ARG HG2 H 1 1.61 0.01 . 2 . . . . . . . . 6437 2 66 . 1 1 8 8 ARG HG3 H 1 1.53 0.01 . 2 . . . . . . . . 6437 2 67 . 1 1 8 8 ARG HD2 H 1 3.15 0.01 . 1 . . . . . . . . 6437 2 68 . 1 1 8 8 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . 6437 2 69 . 1 1 8 8 ARG HE H 1 7.15 0.01 . 1 . . . . . . . . 6437 2 70 . 1 1 9 9 LYS H H 1 8.32 0.01 . 1 . . . . . . . . 6437 2 71 . 1 1 9 9 LYS HA H 1 4.29 0.01 . 1 . . . . . . . . 6437 2 72 . 1 1 9 9 LYS HB2 H 1 1.78 0.01 . 2 . . . . . . . . 6437 2 73 . 1 1 9 9 LYS HB3 H 1 1.66 0.01 . 2 . . . . . . . . 6437 2 74 . 1 1 9 9 LYS HG2 H 1 1.40 0.01 . 2 . . . . . . . . 6437 2 75 . 1 1 9 9 LYS HG3 H 1 1.34 0.01 . 2 . . . . . . . . 6437 2 76 . 1 1 9 9 LYS HD2 H 1 1.64 0.01 . 1 . . . . . . . . 6437 2 77 . 1 1 9 9 LYS HD3 H 1 1.64 0.01 . 1 . . . . . . . . 6437 2 78 . 1 1 9 9 LYS HE2 H 1 2.95 0.01 . 1 . . . . . . . . 6437 2 79 . 1 1 9 9 LYS HE3 H 1 2.95 0.01 . 1 . . . . . . . . 6437 2 80 . 1 1 9 9 LYS HZ1 H 1 7.50 0.01 . 1 . . . . . . . . 6437 2 81 . 1 1 9 9 LYS HZ2 H 1 7.50 0.01 . 1 . . . . . . . . 6437 2 82 . 1 1 9 9 LYS HZ3 H 1 7.50 0.01 . 1 . . . . . . . . 6437 2 83 . 1 1 10 10 VAL H H 1 8.18 0.01 . 1 . . . . . . . . 6437 2 84 . 1 1 10 10 VAL HA H 1 4.09 0.01 . 1 . . . . . . . . 6437 2 85 . 1 1 10 10 VAL HB H 1 2.05 0.01 . 1 . . . . . . . . 6437 2 86 . 1 1 10 10 VAL HG11 H 1 0.90 0.01 . 1 . . . . . . . . 6437 2 87 . 1 1 10 10 VAL HG12 H 1 0.90 0.01 . 1 . . . . . . . . 6437 2 88 . 1 1 10 10 VAL HG13 H 1 0.90 0.01 . 1 . . . . . . . . 6437 2 89 . 1 1 10 10 VAL HG21 H 1 0.90 0.01 . 1 . . . . . . . . 6437 2 90 . 1 1 10 10 VAL HG22 H 1 0.90 0.01 . 1 . . . . . . . . 6437 2 91 . 1 1 10 10 VAL HG23 H 1 0.90 0.01 . 1 . . . . . . . . 6437 2 92 . 1 1 11 11 ARG H H 1 8.41 0.01 . 1 . . . . . . . . 6437 2 93 . 1 1 11 11 ARG HA H 1 4.25 0.01 . 1 . . . . . . . . 6437 2 94 . 1 1 11 11 ARG HB2 H 1 1.82 0.01 . 2 . . . . . . . . 6437 2 95 . 1 1 11 11 ARG HB3 H 1 1.75 0.01 . 2 . . . . . . . . 6437 2 96 . 1 1 11 11 ARG HG2 H 1 1.61 0.01 . 1 . . . . . . . . 6437 2 97 . 1 1 11 11 ARG HG3 H 1 1.61 0.01 . 1 . . . . . . . . 6437 2 98 . 1 1 11 11 ARG HD2 H 1 3.17 0.01 . 1 . . . . . . . . 6437 2 99 . 1 1 11 11 ARG HD3 H 1 3.17 0.01 . 1 . . . . . . . . 6437 2 100 . 1 1 11 11 ARG HE H 1 7.19 0.01 . 1 . . . . . . . . 6437 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_csr_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode csr_3 _Assigned_chem_shift_list.Entry_ID 6437 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . . 3 $sample_3 . 6437 3 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 PHE HA H 1 4.26 0.01 . 1 . . . . . . . . 6437 3 2 . 1 1 1 1 PHE HB2 H 1 3.09 0.01 . 2 . . . . . . . . 6437 3 3 . 1 1 1 1 PHE HB3 H 1 2.95 0.01 . 2 . . . . . . . . 6437 3 4 . 1 1 1 1 PHE HD1 H 1 7.14 0.01 . 1 . . . . . . . . 6437 3 5 . 1 1 1 1 PHE HD2 H 1 7.14 0.01 . 1 . . . . . . . . 6437 3 6 . 1 1 1 1 PHE HE1 H 1 7.21 0.01 . 1 . . . . . . . . 6437 3 7 . 1 1 1 1 PHE HE2 H 1 7.21 0.01 . 1 . . . . . . . . 6437 3 8 . 1 1 2 2 GLN H H 1 8.03 0.01 . 1 . . . . . . . . 6437 3 9 . 1 1 2 2 GLN HA H 1 4.45 0.01 . 1 . . . . . . . . 6437 3 10 . 1 1 2 2 GLN HB2 H 1 1.98 0.01 . 2 . . . . . . . . 6437 3 11 . 1 1 2 2 GLN HB3 H 1 1.89 0.01 . 2 . . . . . . . . 6437 3 12 . 1 1 2 2 GLN HG2 H 1 2.25 0.01 . 1 . . . . . . . . 6437 3 13 . 1 1 2 2 GLN HG3 H 1 2.25 0.01 . 1 . . . . . . . . 6437 3 14 . 1 1 2 2 GLN HE21 H 1 6.78 0.01 . 2 . . . . . . . . 6437 3 15 . 1 1 2 2 GLN HE22 H 1 7.46 0.01 . 2 . . . . . . . . 6437 3 16 . 1 1 3 3 TRP H H 1 8.03 0.01 . 1 . . . . . . . . 6437 3 17 . 1 1 3 3 TRP HA H 1 4.73 0.01 . 1 . . . . . . . . 6437 3 18 . 1 1 3 3 TRP HB2 H 1 3.23 0.01 . 2 . . . . . . . . 6437 3 19 . 1 1 3 3 TRP HB3 H 1 3.40 0.01 . 2 . . . . . . . . 6437 3 20 . 1 1 3 3 TRP HD1 H 1 7.40 0.01 . 1 . . . . . . . . 6437 3 21 . 1 1 3 3 TRP HE1 H 1 9.93 0.01 . 1 . . . . . . . . 6437 3 22 . 1 1 3 3 TRP HE3 H 1 7.69 0.01 . 1 . . . . . . . . 6437 3 23 . 1 1 3 3 TRP HZ2 H 1 7.58 0.01 . 1 . . . . . . . . 6437 3 24 . 1 1 3 3 TRP HZ3 H 1 7.04 0.01 . 1 . . . . . . . . 6437 3 25 . 1 1 3 3 TRP HH2 H 1 7.40 0.01 . 1 . . . . . . . . 6437 3 26 . 1 1 4 4 GLN H H 1 8.32 0.01 . 1 . . . . . . . . 6437 3 27 . 1 1 4 4 GLN HA H 1 4.31 0.01 . 1 . . . . . . . . 6437 3 28 . 1 1 4 4 GLN HB2 H 1 2.12 0.01 . 2 . . . . . . . . 6437 3 29 . 1 1 4 4 GLN HB3 H 1 1.92 0.01 . 2 . . . . . . . . 6437 3 30 . 1 1 4 4 GLN HG2 H 1 2.26 0.01 . 1 . . . . . . . . 6437 3 31 . 1 1 4 4 GLN HG3 H 1 2.26 0.01 . 1 . . . . . . . . 6437 3 32 . 1 1 4 4 GLN HE21 H 1 6.76 0.01 . 2 . . . . . . . . 6437 3 33 . 1 1 4 4 GLN HE22 H 1 7.41 0.01 . 2 . . . . . . . . 6437 3 34 . 1 1 5 5 ARG H H 1 7.18 0.01 . 1 . . . . . . . . 6437 3 35 . 1 1 5 5 ARG HA H 1 4.11 0.01 . 1 . . . . . . . . 6437 3 36 . 1 1 5 5 ARG HB2 H 1 1.71 0.01 . 2 . . . . . . . . 6437 3 37 . 1 1 5 5 ARG HB3 H 1 1.50 0.01 . 2 . . . . . . . . 6437 3 38 . 1 1 5 5 ARG HG2 H 1 1.30 0.01 . 1 . . . . . . . . 6437 3 39 . 1 1 5 5 ARG HG3 H 1 1.30 0.01 . 1 . . . . . . . . 6437 3 40 . 1 1 5 5 ARG HD2 H 1 2.97 0.01 . 1 . . . . . . . . 6437 3 41 . 1 1 5 5 ARG HD3 H 1 2.97 0.01 . 1 . . . . . . . . 6437 3 42 . 1 1 5 5 ARG HE H 1 6.93 0.01 . 1 . . . . . . . . 6437 3 43 . 1 1 6 6 ASN H H 1 8.21 0.01 . 1 . . . . . . . . 6437 3 44 . 1 1 6 6 ASN HA H 1 4.80 0.01 . 1 . . . . . . . . 6437 3 45 . 1 1 6 6 ASN HB2 H 1 2.83 0.01 . 2 . . . . . . . . 6437 3 46 . 1 1 6 6 ASN HB3 H 1 2.71 0.01 . 2 . . . . . . . . 6437 3 47 . 1 1 6 6 ASN HD21 H 1 6.78 0.01 . 2 . . . . . . . . 6437 3 48 . 1 1 6 6 ASN HD22 H 1 7.46 0.01 . 2 . . . . . . . . 6437 3 49 . 1 1 7 7 ILE H H 1 8.05 0.01 . 1 . . . . . . . . 6437 3 50 . 1 1 7 7 ILE HA H 1 4.03 0.01 . 1 . . . . . . . . 6437 3 51 . 1 1 7 7 ILE HB H 1 2.03 0.01 . 1 . . . . . . . . 6437 3 52 . 1 1 7 7 ILE HG12 H 1 1.65 0.01 . 2 . . . . . . . . 6437 3 53 . 1 1 7 7 ILE HG13 H 1 1.31 0.01 . 2 . . . . . . . . 6437 3 54 . 1 1 7 7 ILE HG21 H 1 0.98 0.01 . 1 . . . . . . . . 6437 3 55 . 1 1 7 7 ILE HG22 H 1 0.98 0.01 . 1 . . . . . . . . 6437 3 56 . 1 1 7 7 ILE HG23 H 1 0.98 0.01 . 1 . . . . . . . . 6437 3 57 . 1 1 7 7 ILE HD11 H 1 0.97 0.01 . 1 . . . . . . . . 6437 3 58 . 1 1 7 7 ILE HD12 H 1 0.97 0.01 . 1 . . . . . . . . 6437 3 59 . 1 1 7 7 ILE HD13 H 1 0.97 0.01 . 1 . . . . . . . . 6437 3 60 . 1 1 8 8 ARG H H 1 7.95 0.01 . 1 . . . . . . . . 6437 3 61 . 1 1 8 8 ARG HA H 1 4.22 0.01 . 1 . . . . . . . . 6437 3 62 . 1 1 8 8 ARG HB2 H 1 1.82 0.01 . 2 . . . . . . . . 6437 3 63 . 1 1 8 8 ARG HB3 H 1 1.92 0.01 . 2 . . . . . . . . 6437 3 64 . 1 1 8 8 ARG HG2 H 1 1.70 0.01 . 1 . . . . . . . . 6437 3 65 . 1 1 8 8 ARG HG3 H 1 1.70 0.01 . 1 . . . . . . . . 6437 3 66 . 1 1 8 8 ARG HD2 H 1 3.23 0.01 . 1 . . . . . . . . 6437 3 67 . 1 1 8 8 ARG HD3 H 1 3.23 0.01 . 1 . . . . . . . . 6437 3 68 . 1 1 8 8 ARG HE H 1 7.12 0.01 . 1 . . . . . . . . 6437 3 69 . 1 1 9 9 LYS H H 1 7.82 0.01 . 1 . . . . . . . . 6437 3 70 . 1 1 9 9 LYS HA H 1 4.30 0.01 . 1 . . . . . . . . 6437 3 71 . 1 1 9 9 LYS HB2 H 1 1.83 0.01 . 2 . . . . . . . . 6437 3 72 . 1 1 9 9 LYS HB3 H 1 1.92 0.01 . 2 . . . . . . . . 6437 3 73 . 1 1 9 9 LYS HG2 H 1 1.49 0.01 . 1 . . . . . . . . 6437 3 74 . 1 1 9 9 LYS HG3 H 1 1.49 0.01 . 1 . . . . . . . . 6437 3 75 . 1 1 9 9 LYS HD2 H 1 1.72 0.01 . 1 . . . . . . . . 6437 3 76 . 1 1 9 9 LYS HD3 H 1 1.72 0.01 . 1 . . . . . . . . 6437 3 77 . 1 1 9 9 LYS HE2 H 1 3.04 0.01 . 1 . . . . . . . . 6437 3 78 . 1 1 9 9 LYS HE3 H 1 3.04 0.01 . 1 . . . . . . . . 6437 3 79 . 1 1 9 9 LYS HZ1 H 1 7.44 0.01 . 1 . . . . . . . . 6437 3 80 . 1 1 9 9 LYS HZ2 H 1 7.44 0.01 . 1 . . . . . . . . 6437 3 81 . 1 1 9 9 LYS HZ3 H 1 7.44 0.01 . 1 . . . . . . . . 6437 3 82 . 1 1 10 10 VAL H H 1 7.87 0.01 . 1 . . . . . . . . 6437 3 83 . 1 1 10 10 VAL HA H 1 4.02 0.01 . 1 . . . . . . . . 6437 3 84 . 1 1 10 10 VAL HB H 1 2.22 0.01 . 1 . . . . . . . . 6437 3 85 . 1 1 10 10 VAL HG11 H 1 1.04 0.01 . 2 . . . . . . . . 6437 3 86 . 1 1 10 10 VAL HG12 H 1 1.04 0.01 . 2 . . . . . . . . 6437 3 87 . 1 1 10 10 VAL HG13 H 1 1.04 0.01 . 2 . . . . . . . . 6437 3 88 . 1 1 10 10 VAL HG21 H 1 1.00 0.01 . 2 . . . . . . . . 6437 3 89 . 1 1 10 10 VAL HG22 H 1 1.00 0.01 . 2 . . . . . . . . 6437 3 90 . 1 1 10 10 VAL HG23 H 1 1.00 0.01 . 2 . . . . . . . . 6437 3 91 . 1 1 11 11 ARG H H 1 7.91 0.01 . 1 . . . . . . . . 6437 3 92 . 1 1 11 11 ARG HA H 1 4.32 0.01 . 1 . . . . . . . . 6437 3 93 . 1 1 11 11 ARG HB2 H 1 1.82 0.01 . 2 . . . . . . . . 6437 3 94 . 1 1 11 11 ARG HB3 H 1 1.94 0.01 . 2 . . . . . . . . 6437 3 95 . 1 1 11 11 ARG HG2 H 1 1.72 0.01 . 1 . . . . . . . . 6437 3 96 . 1 1 11 11 ARG HG3 H 1 1.72 0.01 . 1 . . . . . . . . 6437 3 97 . 1 1 11 11 ARG HD2 H 1 3.23 0.01 . 1 . . . . . . . . 6437 3 98 . 1 1 11 11 ARG HD3 H 1 3.23 0.01 . 1 . . . . . . . . 6437 3 99 . 1 1 11 11 ARG HE H 1 7.16 0.01 . 1 . . . . . . . . 6437 3 stop_ save_