################################### # 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 51599 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name hCEACAM1-Ig1-LBP4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 13C-1H HSQC (13C-deteected)' . . . 51599 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 . . 51599 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 5 5 ALA HB1 H 1 1.33 . . 5 . . . . . 5 ALA HB1 . 51599 1 2 . 1 . 1 5 5 ALA HB2 H 1 1.33 . . 5 . . . . . 5 ALA HB2 . 51599 1 3 . 1 . 1 5 5 ALA HB3 H 1 1.33 . . 5 . . . . . 5 ALA HB3 . 51599 1 4 . 1 . 1 5 5 ALA CB C 13 18.9 . . 5 . . . . . 5 ALA CB . 51599 1 5 . 1 . 1 16 16 VAL HG11 H 1 0.6 . . 5 . . . . . 16 VAL HG11 . 51599 1 6 . 1 . 1 16 16 VAL HG12 H 1 0.6 . . 5 . . . . . 16 VAL HG12 . 51599 1 7 . 1 . 1 16 16 VAL HG13 H 1 0.6 . . 5 . . . . . 16 VAL HG13 . 51599 1 8 . 1 . 1 16 16 VAL HG21 H 1 0.94 . . 5 . . . . . 16 VAL HG21 . 51599 1 9 . 1 . 1 16 16 VAL HG22 H 1 0.94 . . 5 . . . . . 16 VAL HG22 . 51599 1 10 . 1 . 1 16 16 VAL HG23 H 1 0.94 . . 5 . . . . . 16 VAL HG23 . 51599 1 11 . 1 . 1 16 16 VAL CG1 C 13 22 . . 5 . . . . . 16 VAL CG1 . 51599 1 12 . 1 . 1 16 16 VAL CG2 C 13 20.9 . . 5 . . . . . 16 VAL CG2 . 51599 1 13 . 1 . 1 17 17 ALA HB1 H 1 1.09 . . 5 . . . . . 17 ALA HB1 . 51599 1 14 . 1 . 1 17 17 ALA HB2 H 1 1.09 . . 5 . . . . . 17 ALA HB2 . 51599 1 15 . 1 . 1 17 17 ALA HB3 H 1 1.09 . . 5 . . . . . 17 ALA HB3 . 51599 1 16 . 1 . 1 17 17 ALA CB C 13 18.5 . . 5 . . . . . 17 ALA CB . 51599 1 17 . 1 . 1 22 22 VAL HG11 H 1 0.18 . . 2 . . . . . 22 VAL HG11 . 51599 1 18 . 1 . 1 22 22 VAL HG12 H 1 0.18 . . 2 . . . . . 22 VAL HG12 . 51599 1 19 . 1 . 1 22 22 VAL HG13 H 1 0.18 . . 2 . . . . . 22 VAL HG13 . 51599 1 20 . 1 . 1 22 22 VAL HG21 H 1 -0.32 . . 2 . . . . . 22 VAL HG21 . 51599 1 21 . 1 . 1 22 22 VAL HG22 H 1 -0.32 . . 2 . . . . . 22 VAL HG22 . 51599 1 22 . 1 . 1 22 22 VAL HG23 H 1 -0.32 . . 2 . . . . . 22 VAL HG23 . 51599 1 23 . 1 . 1 22 22 VAL CG1 C 13 21.1 . . 2 . . . . . 22 VAL CG1 . 51599 1 24 . 1 . 1 22 22 VAL CG2 C 13 18.2 . . 2 . . . . . 22 VAL CG2 . 51599 1 25 . 1 . 1 26 26 VAL HG11 H 1 0.62 . . 1 . . . . . 26 VAL HG11 . 51599 1 26 . 1 . 1 26 26 VAL HG12 H 1 0.62 . . 1 . . . . . 26 VAL HG12 . 51599 1 27 . 1 . 1 26 26 VAL HG13 H 1 0.62 . . 1 . . . . . 26 VAL HG13 . 51599 1 28 . 1 . 1 26 26 VAL HG21 H 1 1 . . 1 . . . . . 26 VAL HG21 . 51599 1 29 . 1 . 1 26 26 VAL HG22 H 1 1 . . 1 . . . . . 26 VAL HG22 . 51599 1 30 . 1 . 1 26 26 VAL HG23 H 1 1 . . 1 . . . . . 26 VAL HG23 . 51599 1 31 . 1 . 1 26 26 VAL CG1 C 13 22.3 . . 1 . . . . . 26 VAL CG1 . 51599 1 32 . 1 . 1 26 26 VAL CG2 C 13 23.3 . . 1 . . . . . 26 VAL CG2 . 51599 1 33 . 1 . 1 44 44 VAL HG11 H 1 0.31 . . 1 . . . . . 44 VAL HG11 . 51599 1 34 . 1 . 1 44 44 VAL HG12 H 1 0.31 . . 1 . . . . . 44 VAL HG12 . 51599 1 35 . 1 . 1 44 44 VAL HG13 H 1 0.31 . . 1 . . . . . 44 VAL HG13 . 51599 1 36 . 1 . 1 44 44 VAL HG21 H 1 0.51 . . 1 . . . . . 44 VAL HG21 . 51599 1 37 . 1 . 1 44 44 VAL HG22 H 1 0.51 . . 1 . . . . . 44 VAL HG22 . 51599 1 38 . 1 . 1 44 44 VAL HG23 H 1 0.51 . . 1 . . . . . 44 VAL HG23 . 51599 1 39 . 1 . 1 44 44 VAL CG1 C 13 19.35 . . 1 . . . . . 44 VAL CG1 . 51599 1 40 . 1 . 1 44 44 VAL CG2 C 13 20.9 . . 1 . . . . . 44 VAL CG2 . 51599 1 41 . 1 . 1 51 51 VAL HG11 H 1 0.95 . . 1 . . . . . 51 VAL HG11 . 51599 1 42 . 1 . 1 51 51 VAL HG12 H 1 0.95 . . 1 . . . . . 51 VAL HG12 . 51599 1 43 . 1 . 1 51 51 VAL HG13 H 1 0.95 . . 1 . . . . . 51 VAL HG13 . 51599 1 44 . 1 . 1 51 51 VAL HG21 H 1 0.86 . . 1 . . . . . 51 VAL HG21 . 51599 1 45 . 1 . 1 51 51 VAL HG22 H 1 0.86 . . 1 . . . . . 51 VAL HG22 . 51599 1 46 . 1 . 1 51 51 VAL HG23 H 1 0.86 . . 1 . . . . . 51 VAL HG23 . 51599 1 47 . 1 . 1 51 51 VAL CG1 C 13 21.7 . . 1 . . . . . 51 VAL CG1 . 51599 1 48 . 1 . 1 51 51 VAL CG2 C 13 21.8 . . 1 . . . . . 51 VAL CG2 . 51599 1 49 . 1 . 1 54 54 ALA HB1 H 1 1.26 . . 1 . . . . . 54 ALA HB1 . 51599 1 50 . 1 . 1 54 54 ALA HB2 H 1 1.26 . . 1 . . . . . 54 ALA HB2 . 51599 1 51 . 1 . 1 54 54 ALA HB3 H 1 1.26 . . 1 . . . . . 54 ALA HB3 . 51599 1 52 . 1 . 1 54 54 ALA CB C 13 21.9 . . 1 . . . . . 54 ALA CB . 51599 1 53 . 1 . 1 56 56 ALA HB1 H 1 1.36 . . 1 . . . . . 56 ALA HB1 . 51599 1 54 . 1 . 1 56 56 ALA HB2 H 1 1.36 . . 1 . . . . . 56 ALA HB2 . 51599 1 55 . 1 . 1 56 56 ALA HB3 H 1 1.36 . . 1 . . . . . 56 ALA HB3 . 51599 1 56 . 1 . 1 56 56 ALA CB C 13 20 . . 1 . . . . . 56 ALA CB . 51599 1 57 . 1 . 1 63 63 ALA HB1 H 1 1.26 . . 1 . . . . . 63 ALA HB1 . 51599 1 58 . 1 . 1 63 63 ALA HB2 H 1 1.26 . . 1 . . . . . 63 ALA HB2 . 51599 1 59 . 1 . 1 63 63 ALA HB3 H 1 1.26 . . 1 . . . . . 63 ALA HB3 . 51599 1 60 . 1 . 1 63 63 ALA CB C 13 22.2 . . 1 . . . . . 63 ALA CB . 51599 1 61 . 1 . 1 72 72 ALA HB1 H 1 1.41 . . 1 . . . . . 72 ALA HB1 . 51599 1 62 . 1 . 1 72 72 ALA HB2 H 1 1.41 . . 1 . . . . . 72 ALA HB2 . 51599 1 63 . 1 . 1 72 72 ALA HB3 H 1 1.41 . . 1 . . . . . 72 ALA HB3 . 51599 1 64 . 1 . 1 72 72 ALA CB C 13 20.1 . . 1 . . . . . 72 ALA CB . 51599 1 65 . 1 . 1 77 77 ALA HB1 H 1 1.17 . . 1 . . . . . 77 ALA HB1 . 51599 1 66 . 1 . 1 77 77 ALA HB2 H 1 1.17 . . 1 . . . . . 77 ALA HB2 . 51599 1 67 . 1 . 1 77 77 ALA HB3 H 1 1.17 . . 1 . . . . . 77 ALA HB3 . 51599 1 68 . 1 . 1 77 77 ALA CB C 13 18.1 . . 1 . . . . . 77 ALA CB . 51599 1 69 . 1 . 1 88 88 ALA HB1 H 1 0.84 . . 1 . . . . . 88 ALA HB1 . 51599 1 70 . 1 . 1 88 88 ALA HB2 H 1 0.84 . . 1 . . . . . 88 ALA HB2 . 51599 1 71 . 1 . 1 88 88 ALA HB3 H 1 0.84 . . 1 . . . . . 88 ALA HB3 . 51599 1 72 . 1 . 1 88 88 ALA CB C 13 16.7 . . 1 . . . . . 88 ALA CB . 51599 1 73 . 1 . 1 95 95 VAL HG11 H 1 0.63 . . 5 . . . . . 95 VAL HG11 . 51599 1 74 . 1 . 1 95 95 VAL HG12 H 1 0.63 . . 5 . . . . . 95 VAL HG12 . 51599 1 75 . 1 . 1 95 95 VAL HG13 H 1 0.63 . . 5 . . . . . 95 VAL HG13 . 51599 1 76 . 1 . 1 95 95 VAL HG21 H 1 0.65 . . 5 . . . . . 95 VAL HG21 . 51599 1 77 . 1 . 1 95 95 VAL HG22 H 1 0.65 . . 5 . . . . . 95 VAL HG22 . 51599 1 78 . 1 . 1 95 95 VAL HG23 H 1 0.65 . . 5 . . . . . 95 VAL HG23 . 51599 1 79 . 1 . 1 95 95 VAL CG1 C 13 21.4 . . 5 . . . . . 95 VAL CG1 . 51599 1 80 . 1 . 1 95 95 VAL CG2 C 13 21.7 . . 5 . . . . . 95 VAL CG2 . 51599 1 81 . 1 . 1 107 107 VAL HG11 H 1 0.95 . . 1 . . . . . 107 VAL HG11 . 51599 1 82 . 1 . 1 107 107 VAL HG12 H 1 0.95 . . 1 . . . . . 107 VAL HG12 . 51599 1 83 . 1 . 1 107 107 VAL HG13 H 1 0.95 . . 1 . . . . . 107 VAL HG13 . 51599 1 84 . 1 . 1 107 107 VAL HG21 H 1 1 . . 1 . . . . . 107 VAL HG21 . 51599 1 85 . 1 . 1 107 107 VAL HG22 H 1 1 . . 1 . . . . . 107 VAL HG22 . 51599 1 86 . 1 . 1 107 107 VAL HG23 H 1 1 . . 1 . . . . . 107 VAL HG23 . 51599 1 87 . 1 . 1 107 107 VAL CG1 C 13 20.1 . . 1 . . . . . 107 VAL CG1 . 51599 1 88 . 1 . 1 107 107 VAL CG2 C 13 21.2 . . 1 . . . . . 107 VAL CG2 . 51599 1 89 . 1 . 1 113 113 VAL HG11 H 1 0.99 . . 1 . . . . . 113 VAL HG11 . 51599 1 90 . 1 . 1 113 113 VAL HG12 H 1 0.99 . . 1 . . . . . 113 VAL HG12 . 51599 1 91 . 1 . 1 113 113 VAL HG13 H 1 0.99 . . 1 . . . . . 113 VAL HG13 . 51599 1 92 . 1 . 1 113 113 VAL HG21 H 1 0.88 . . 1 . . . . . 113 VAL HG21 . 51599 1 93 . 1 . 1 113 113 VAL HG22 H 1 0.88 . . 1 . . . . . 113 VAL HG22 . 51599 1 94 . 1 . 1 113 113 VAL HG23 H 1 0.88 . . 1 . . . . . 113 VAL HG23 . 51599 1 95 . 1 . 1 113 113 VAL CG1 C 13 21.1 . . 1 . . . . . 113 VAL CG1 . 51599 1 96 . 1 . 1 113 113 VAL CG2 C 13 21.9 . . 1 . . . . . 113 VAL CG2 . 51599 1 97 . 1 . 1 117 117 ALA HB1 H 1 1.26 . . 1 . . . . . 117 ALA HB1 . 51599 1 98 . 1 . 1 117 117 ALA HB2 H 1 1.26 . . 1 . . . . . 117 ALA HB2 . 51599 1 99 . 1 . 1 117 117 ALA HB3 H 1 1.26 . . 1 . . . . . 117 ALA HB3 . 51599 1 100 . 1 . 1 117 117 ALA CB C 13 22.9 . . 1 . . . . . 117 ALA CB . 51599 1 101 . 1 . 1 123 123 VAL HG11 H 1 0.6 . . 5 . . . . . 123 VAL HG11 . 51599 1 102 . 1 . 1 123 123 VAL HG12 H 1 0.6 . . 5 . . . . . 123 VAL HG12 . 51599 1 103 . 1 . 1 123 123 VAL HG13 H 1 0.6 . . 5 . . . . . 123 VAL HG13 . 51599 1 104 . 1 . 1 123 123 VAL HG21 H 1 0.94 . . 5 . . . . . 123 VAL HG21 . 51599 1 105 . 1 . 1 123 123 VAL HG22 H 1 0.94 . . 5 . . . . . 123 VAL HG22 . 51599 1 106 . 1 . 1 123 123 VAL HG23 H 1 0.94 . . 5 . . . . . 123 VAL HG23 . 51599 1 107 . 1 . 1 123 123 VAL CG1 C 13 20.5 . . 5 . . . . . 123 VAL CG1 . 51599 1 108 . 1 . 1 123 123 VAL CG2 C 13 21.1 . . 5 . . . . . 123 VAL CG2 . 51599 1 stop_ save_