################################### # 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 51445 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Robo1-Ig1-2-LnLoop _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-detected HSQC' . . . 51445 1 2 '3D 13C-detected NOESY' . . . 51445 1 3 '2D 13C-detected TOCSY' . . . 51445 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 . . 51445 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 14 14 VAL HG11 H 1 0.86 . . 2 . . . . . 71 VAL HG1 . 51445 1 2 . 1 . 1 14 14 VAL HG12 H 1 0.86 . . 2 . . . . . 71 VAL HG1 . 51445 1 3 . 1 . 1 14 14 VAL HG13 H 1 0.86 . . 2 . . . . . 71 VAL HG1 . 51445 1 4 . 1 . 1 14 14 VAL HG21 H 1 0.736 . . 2 . . . . . 71 VAL HG2 . 51445 1 5 . 1 . 1 14 14 VAL HG22 H 1 0.736 . . 2 . . . . . 71 VAL HG2 . 51445 1 6 . 1 . 1 14 14 VAL HG23 H 1 0.736 . . 2 . . . . . 71 VAL HG2 . 51445 1 7 . 1 . 1 14 14 VAL CG1 C 13 21.406 . . 2 . . . . . 71 VAL CG1 . 51445 1 8 . 1 . 1 14 14 VAL CG2 C 13 19.938 . . 2 . . . . . 71 VAL CG2 . 51445 1 9 . 1 . 1 22 22 VAL HG11 H 1 0.7 . . 5 . . . . . 79 VAL HG1 . 51445 1 10 . 1 . 1 22 22 VAL HG12 H 1 0.7 . . 5 . . . . . 79 VAL HG1 . 51445 1 11 . 1 . 1 22 22 VAL HG13 H 1 0.7 . . 5 . . . . . 79 VAL HG1 . 51445 1 12 . 1 . 1 22 22 VAL HG21 H 1 0.952 . . 5 . . . . . 79 VAL HG2 . 51445 1 13 . 1 . 1 22 22 VAL HG22 H 1 0.952 . . 5 . . . . . 79 VAL HG2 . 51445 1 14 . 1 . 1 22 22 VAL HG23 H 1 0.952 . . 5 . . . . . 79 VAL HG2 . 51445 1 15 . 1 . 1 22 22 VAL CG1 C 13 20.315 . . 5 . . . . . 79 VAL CG1 . 51445 1 16 . 1 . 1 22 22 VAL CG2 C 13 21.306 . . 5 . . . . . 79 VAL CG2 . 51445 1 17 . 1 . 1 28 28 ALA HB1 H 1 1.07 . . 5 . . . . . 85 ALA HB . 51445 1 18 . 1 . 1 28 28 ALA HB2 H 1 1.07 . . 5 . . . . . 85 ALA HB . 51445 1 19 . 1 . 1 28 28 ALA HB3 H 1 1.07 . . 5 . . . . . 85 ALA HB . 51445 1 20 . 1 . 1 28 28 ALA CB C 13 23.648 . . 5 . . . . . 85 ALA CB . 51445 1 21 . 1 . 1 34 34 ALA HB1 H 1 1.061 . . 1 . . . . . 91 ALA HB . 51445 1 22 . 1 . 1 34 34 ALA HB2 H 1 1.061 . . 1 . . . . . 91 ALA HB . 51445 1 23 . 1 . 1 34 34 ALA HB3 H 1 1.061 . . 1 . . . . . 91 ALA HB . 51445 1 24 . 1 . 1 34 34 ALA CB C 13 24.262 . . 1 . . . . . 91 ALA CB . 51445 1 25 . 1 . 1 76 76 VAL HG11 H 1 0.762 . . 1 . . . . . 133 VAL HG1 . 51445 1 26 . 1 . 1 76 76 VAL HG12 H 1 0.762 . . 1 . . . . . 133 VAL HG1 . 51445 1 27 . 1 . 1 76 76 VAL HG13 H 1 0.762 . . 1 . . . . . 133 VAL HG1 . 51445 1 28 . 1 . 1 76 76 VAL HG21 H 1 0.493 . . 1 . . . . . 133 VAL HG2 . 51445 1 29 . 1 . 1 76 76 VAL HG22 H 1 0.493 . . 1 . . . . . 133 VAL HG2 . 51445 1 30 . 1 . 1 76 76 VAL HG23 H 1 0.493 . . 1 . . . . . 133 VAL HG2 . 51445 1 31 . 1 . 1 76 76 VAL CG1 C 13 21.261 . . 1 . . . . . 133 VAL CG1 . 51445 1 32 . 1 . 1 76 76 VAL CG2 C 13 20.492 . . 1 . . . . . 133 VAL CG2 . 51445 1 33 . 1 . 1 87 87 VAL HG11 H 1 0.784 . . 2 . . . . . 144 VAL HG1 . 51445 1 34 . 1 . 1 87 87 VAL HG12 H 1 0.784 . . 2 . . . . . 144 VAL HG1 . 51445 1 35 . 1 . 1 87 87 VAL HG13 H 1 0.784 . . 2 . . . . . 144 VAL HG1 . 51445 1 36 . 1 . 1 87 87 VAL HG21 H 1 0.841 . . 2 . . . . . 144 VAL HG2 . 51445 1 37 . 1 . 1 87 87 VAL HG22 H 1 0.841 . . 2 . . . . . 144 VAL HG2 . 51445 1 38 . 1 . 1 87 87 VAL HG23 H 1 0.841 . . 2 . . . . . 144 VAL HG2 . 51445 1 39 . 1 . 1 87 87 VAL CG1 C 13 21.837 . . 2 . . . . . 144 VAL CG1 . 51445 1 40 . 1 . 1 87 87 VAL CG2 C 13 21.678 . . 2 . . . . . 144 VAL CG2 . 51445 1 41 . 1 . 1 89 89 VAL HG11 H 1 0.762 . . 5 . . . . . 146 VAL HG1 . 51445 1 42 . 1 . 1 89 89 VAL HG12 H 1 0.762 . . 5 . . . . . 146 VAL HG1 . 51445 1 43 . 1 . 1 89 89 VAL HG13 H 1 0.762 . . 5 . . . . . 146 VAL HG1 . 51445 1 44 . 1 . 1 89 89 VAL HG21 H 1 0.493 . . 5 . . . . . 146 VAL HG2 . 51445 1 45 . 1 . 1 89 89 VAL HG22 H 1 0.493 . . 5 . . . . . 146 VAL HG2 . 51445 1 46 . 1 . 1 89 89 VAL HG23 H 1 0.493 . . 5 . . . . . 146 VAL HG2 . 51445 1 47 . 1 . 1 89 89 VAL CG1 C 13 21.261 . . 5 . . . . . 146 VAL CG1 . 51445 1 48 . 1 . 1 89 89 VAL CG2 C 13 20.492 . . 5 . . . . . 146 VAL CG2 . 51445 1 49 . 1 . 1 91 91 VAL HG11 H 1 0.737 . . 2 . . . . . 148 VAL HG1 . 51445 1 50 . 1 . 1 91 91 VAL HG12 H 1 0.737 . . 2 . . . . . 148 VAL HG1 . 51445 1 51 . 1 . 1 91 91 VAL HG13 H 1 0.737 . . 2 . . . . . 148 VAL HG1 . 51445 1 52 . 1 . 1 91 91 VAL HG21 H 1 0.805 . . 2 . . . . . 148 VAL HG2 . 51445 1 53 . 1 . 1 91 91 VAL HG22 H 1 0.805 . . 2 . . . . . 148 VAL HG2 . 51445 1 54 . 1 . 1 91 91 VAL HG23 H 1 0.805 . . 2 . . . . . 148 VAL HG2 . 51445 1 55 . 1 . 1 91 91 VAL CG1 C 13 20.823 . . 2 . . . . . 148 VAL CG1 . 51445 1 56 . 1 . 1 91 91 VAL CG2 C 13 22.556 . . 2 . . . . . 148 VAL CG2 . 51445 1 57 . 1 . 1 99 99 ALA HB1 H 1 0.895 . . 1 . . . . . 156 ALA HB . 51445 1 58 . 1 . 1 99 99 ALA HB2 H 1 0.895 . . 1 . . . . . 156 ALA HB . 51445 1 59 . 1 . 1 99 99 ALA HB3 H 1 0.895 . . 1 . . . . . 156 ALA HB . 51445 1 60 . 1 . 1 99 99 ALA CB C 13 22.991 . . 1 . . . . . 156 ALA CB . 51445 1 61 . 1 . 1 100 100 VAL HG11 H 1 0.7 . . 5 . . . . . 157 VAL HG1 . 51445 1 62 . 1 . 1 100 100 VAL HG12 H 1 0.7 . . 5 . . . . . 157 VAL HG1 . 51445 1 63 . 1 . 1 100 100 VAL HG13 H 1 0.7 . . 5 . . . . . 157 VAL HG1 . 51445 1 64 . 1 . 1 100 100 VAL HG21 H 1 0.952 . . 5 . . . . . 157 VAL HG2 . 51445 1 65 . 1 . 1 100 100 VAL HG22 H 1 0.952 . . 5 . . . . . 157 VAL HG2 . 51445 1 66 . 1 . 1 100 100 VAL HG23 H 1 0.952 . . 5 . . . . . 157 VAL HG2 . 51445 1 67 . 1 . 1 100 100 VAL CG1 C 13 20.315 . . 5 . . . . . 157 VAL CG1 . 51445 1 68 . 1 . 1 100 100 VAL CG2 C 13 21.306 . . 5 . . . . . 157 VAL CG2 . 51445 1 69 . 1 . 1 104 104 ALA HB1 H 1 1.476 . . 1 . . . . . 161 ALA HB . 51445 1 70 . 1 . 1 104 104 ALA HB2 H 1 1.476 . . 1 . . . . . 161 ALA HB . 51445 1 71 . 1 . 1 104 104 ALA HB3 H 1 1.476 . . 1 . . . . . 161 ALA HB . 51445 1 72 . 1 . 1 104 104 ALA CB C 13 20.656 . . 1 . . . . . 161 ALA CB . 51445 1 73 . 1 . 1 108 108 VAL HG11 H 1 0.494 . . 2 . . . . . 165 VAL HG1 . 51445 1 74 . 1 . 1 108 108 VAL HG12 H 1 0.494 . . 2 . . . . . 165 VAL HG1 . 51445 1 75 . 1 . 1 108 108 VAL HG13 H 1 0.494 . . 2 . . . . . 165 VAL HG1 . 51445 1 76 . 1 . 1 108 108 VAL HG21 H 1 0.585 . . 2 . . . . . 165 VAL HG2 . 51445 1 77 . 1 . 1 108 108 VAL HG22 H 1 0.585 . . 2 . . . . . 165 VAL HG2 . 51445 1 78 . 1 . 1 108 108 VAL HG23 H 1 0.585 . . 2 . . . . . 165 VAL HG2 . 51445 1 79 . 1 . 1 108 108 VAL CG1 C 13 21.907 . . 2 . . . . . 165 VAL CG1 . 51445 1 80 . 1 . 1 108 108 VAL CG2 C 13 21.1 . . 2 . . . . . 165 VAL CG2 . 51445 1 81 . 1 . 1 109 109 ALA HB1 H 1 1.214 . . 1 . . . . . 166 ALA HB . 51445 1 82 . 1 . 1 109 109 ALA HB2 H 1 1.214 . . 1 . . . . . 166 ALA HB . 51445 1 83 . 1 . 1 109 109 ALA HB3 H 1 1.214 . . 1 . . . . . 166 ALA HB . 51445 1 84 . 1 . 1 109 109 ALA CB C 13 22.529 . . 1 . . . . . 166 ALA CB . 51445 1 85 . 1 . 1 125 125 ALA HB1 H 1 1.264 . . 1 . . . . . 182 ALA HB . 51445 1 86 . 1 . 1 125 125 ALA HB2 H 1 1.264 . . 1 . . . . . 182 ALA HB . 51445 1 87 . 1 . 1 125 125 ALA HB3 H 1 1.264 . . 1 . . . . . 182 ALA HB . 51445 1 88 . 1 . 1 125 125 ALA CB C 13 20.141 . . 1 . . . . . 182 ALA CB . 51445 1 89 . 1 . 1 166 166 ALA HB1 H 1 1.388 . . 5 . . . . . 223 ALA HB . 51445 1 90 . 1 . 1 166 166 ALA HB2 H 1 1.388 . . 5 . . . . . 223 ALA HB . 51445 1 91 . 1 . 1 166 166 ALA HB3 H 1 1.388 . . 5 . . . . . 223 ALA HB . 51445 1 92 . 1 . 1 166 166 ALA CB C 13 19.45 . . 5 . . . . . 223 ALA CB . 51445 1 93 . 1 . 1 173 173 ALA HB1 H 1 1.326 . . 5 . . . . . 230 ALA HB . 51445 1 94 . 1 . 1 173 173 ALA HB2 H 1 1.326 . . 5 . . . . . 230 ALA HB . 51445 1 95 . 1 . 1 173 173 ALA HB3 H 1 1.326 . . 5 . . . . . 230 ALA HB . 51445 1 96 . 1 . 1 173 173 ALA CB C 13 19.515 . . 5 . . . . . 230 ALA CB . 51445 1 97 . 1 . 1 198 198 VAL HG11 H 1 0.759 . . 1 . . . . . 255 VAL HG1 . 51445 1 98 . 1 . 1 198 198 VAL HG12 H 1 0.759 . . 1 . . . . . 255 VAL HG1 . 51445 1 99 . 1 . 1 198 198 VAL HG13 H 1 0.759 . . 1 . . . . . 255 VAL HG1 . 51445 1 100 . 1 . 1 198 198 VAL HG21 H 1 0.748 . . 1 . . . . . 255 VAL HG2 . 51445 1 101 . 1 . 1 198 198 VAL HG22 H 1 0.748 . . 1 . . . . . 255 VAL HG2 . 51445 1 102 . 1 . 1 198 198 VAL HG23 H 1 0.748 . . 1 . . . . . 255 VAL HG2 . 51445 1 103 . 1 . 1 198 198 VAL CG1 C 13 21.62 . . 1 . . . . . 255 VAL CG1 . 51445 1 104 . 1 . 1 198 198 VAL CG2 C 13 21.153 . . 1 . . . . . 255 VAL CG2 . 51445 1 105 . 1 . 1 203 203 VAL HG11 H 1 0.732 . . 1 . . . . . 260 VAL HG1 . 51445 1 106 . 1 . 1 203 203 VAL HG12 H 1 0.732 . . 1 . . . . . 260 VAL HG1 . 51445 1 107 . 1 . 1 203 203 VAL HG13 H 1 0.732 . . 1 . . . . . 260 VAL HG1 . 51445 1 108 . 1 . 1 203 203 VAL HG21 H 1 0.918 . . 1 . . . . . 260 VAL HG2 . 51445 1 109 . 1 . 1 203 203 VAL HG22 H 1 0.918 . . 1 . . . . . 260 VAL HG2 . 51445 1 110 . 1 . 1 203 203 VAL HG23 H 1 0.918 . . 1 . . . . . 260 VAL HG2 . 51445 1 111 . 1 . 1 203 203 VAL CG1 C 13 22.741 . . 1 . . . . . 260 VAL CG1 . 51445 1 112 . 1 . 1 203 203 VAL CG2 C 13 21.852 . . 1 . . . . . 260 VAL CG2 . 51445 1 113 . 1 . 1 211 211 ALA HB1 H 1 1.65 . . 1 . . . . . 268 ALA HB . 51445 1 114 . 1 . 1 211 211 ALA HB2 H 1 1.65 . . 1 . . . . . 268 ALA HB . 51445 1 115 . 1 . 1 211 211 ALA HB3 H 1 1.65 . . 1 . . . . . 268 ALA HB . 51445 1 116 . 1 . 1 211 211 ALA CB C 13 19.768 . . 1 . . . . . 268 ALA CB . 51445 1 stop_ save_