################################### # 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_UYP_bound _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode UYP_bound _Assigned_chem_shift_list.Entry_ID 6858 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.4 _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 'UDP-N-acetylmuramyl-L-Ala-D-Glu-m-Dap-D-Ala-D-Ala alone' _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 $UYPbound isotropic 6858 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 . 2 2 1 1 UDP C5 C 13 105.5 0.3 . 1 . . . . 1 UDP C5 . 6858 1 2 . 2 2 1 1 UDP H5 H 1 5.97 0.03 . 1 . . . . 1 UDP H5 . 6858 1 3 . 2 2 1 1 UDP C6 C 13 144.2 0.3 . 1 . . . . 1 UDP C6 . 6858 1 4 . 2 2 1 1 UDP H6 H 1 7.96 0.03 . 1 . . . . 1 UDP H6 . 6858 1 5 . 2 2 1 1 UDP C1' C 13 91.4 0.3 . 1 . . . . 1 UDP C1' . 6858 1 6 . 2 2 1 1 UDP H1' H 1 5.98 0.03 . 1 . . . . 1 UDP H1' . 6858 1 7 . 2 2 1 1 UDP C2' C 13 76.2 0.3 . 1 . . . . 1 UDP C2' . 6858 1 8 . 2 2 1 1 UDP H2' H 1 4.37 0.03 . 1 . . . . 1 UDP H2' . 6858 1 9 . 2 2 1 1 UDP C3' C 13 72.5 0.3 . 1 . . . . 1 UDP C3' . 6858 1 10 . 2 2 1 1 UDP H3' H 1 4.36 0.03 . 1 . . . . 1 UDP H3' . 6858 1 11 . 2 2 1 1 UDP C4' C 13 86.0 0.3 . 1 . . . . 1 UDP C4' . 6858 1 12 . 2 2 1 1 UDP H4' H 1 4.28 0.03 . 1 . . . . 1 UDP H4' . 6858 1 13 . 2 2 1 1 UDP C5' C 13 67.8 0.3 . 1 . . . . 1 UDP C5' . 6858 1 14 . 2 2 1 1 UDP H5' H 1 4.19 0.03 . 2 . . . . 1 UDP H5' . 6858 1 15 . 2 2 1 1 UDP H5'' H 1 4.19 0.03 . 2 . . . . 1 UDP H5'' . 6858 1 16 . 2 2 2 2 AMU C1 C 13 97.4 0.3 . 1 . . . . 2 AMU C1 . 6858 1 17 . 2 2 2 2 AMU H1 H 1 5.47 0.03 . 1 . . . . 2 AMU H1 . 6858 1 18 . 2 2 2 2 AMU C2 C 13 56.1 0.3 . 1 . . . . 2 AMU C2 . 6858 1 19 . 2 2 2 2 AMU H2 H 1 4.13 0.03 . 1 . . . . 2 AMU H2 . 6858 1 20 . 2 2 2 2 AMU N2 N 15 121.8 0.4 . 1 . . . . 2 AMU N2 . 6858 1 21 . 2 2 2 2 AMU HN2 H 1 8.49 0.03 . 1 . . . . 2 AMU H2 . 6858 1 22 . 2 2 2 2 AMU C3 C 13 82.7 0.3 . 1 . . . . 2 AMU C3 . 6858 1 23 . 2 2 2 2 AMU H3 H 1 3.79 0.03 . 1 . . . . 2 AMU H3 . 6858 1 24 . 2 2 2 2 AMU C4 C 13 70.8 0.3 . 1 . . . . 2 AMU C4 . 6858 1 25 . 2 2 2 2 AMU H4 H 1 3.65 0.03 . 1 . . . . 2 AMU H4 . 6858 1 26 . 2 2 2 2 AMU C5 C 13 75.8 0.3 . 1 . . . . 2 AMU C5 . 6858 1 27 . 2 2 2 2 AMU H5 H 1 3.95 0.03 . 1 . . . . 2 AMU H5 . 6858 1 28 . 2 2 2 2 AMU C6 C 13 63.2 0.3 . 1 . . . . 2 AMU C6 . 6858 1 29 . 2 2 2 2 AMU H61 H 1 3.86 0.03 . 2 . . . . 2 AMU H61 . 6858 1 30 . 2 2 2 2 AMU H62 H 1 3.86 0.03 . 2 . . . . 2 AMU H62 . 6858 1 31 . 2 2 2 2 AMU C7 C 13 176.9 0.3 . 1 . . . . 2 AMU C7 . 6858 1 32 . 2 2 2 2 AMU C8 C 13 25.0 0.3 . 1 . . . . 2 AMU C8 . 6858 1 33 . 2 2 2 2 AMU H8 H 1 2.02 0.03 . 2 . . . . 2 AMU H8 . 6858 1 34 . 2 2 2 2 AMU C9 C 13 80.8 0.3 . 1 . . . . 2 AMU C9 . 6858 1 35 . 2 2 2 2 AMU H9 H 1 4.23 0.03 . 1 . . . . 2 AMU H9 . 6858 1 36 . 2 2 2 2 AMU C10 C 13 178.4 0.3 . 1 . . . . 2 AMU C10 . 6858 1 37 . 2 2 2 2 AMU C11 C 13 21.5 0.3 . 1 . . . . 2 AMU C11 . 6858 1 38 . 2 2 2 2 AMU H11 H 1 1.42 0.03 . 2 . . . . 2 AMU H11 . 6858 1 39 . 2 2 3 3 ALA H H 1 7.94 0.03 . 1 . . . . 3 ALA H . 6858 1 40 . 2 2 3 3 ALA HA H 1 4.34 0.03 . 1 . . . . 3 ALA HA . 6858 1 41 . 2 2 3 3 ALA HB1 H 1 1.47 0.03 . 1 . . . . 3 ALA HB . 6858 1 42 . 2 2 3 3 ALA HB2 H 1 1.47 0.03 . 1 . . . . 3 ALA HB . 6858 1 43 . 2 2 3 3 ALA HB3 H 1 1.47 0.03 . 1 . . . . 3 ALA HB . 6858 1 44 . 2 2 3 3 ALA C C 13 176.5 0.3 . 1 . . . . 3 ALA C . 6858 1 45 . 2 2 3 3 ALA CA C 13 52.3 0.3 . 1 . . . . 3 ALA CA . 6858 1 46 . 2 2 3 3 ALA CB C 13 20.2 0.3 . 1 . . . . 3 ALA CB . 6858 1 47 . 2 2 3 3 ALA N N 15 122.7 0.4 . 1 . . . . 3 ALA N . 6858 1 48 . 2 2 4 4 DGN H H 1 7.98 0.03 . 1 . . . . 4 DGN H . 6858 1 49 . 2 2 4 4 DGN HA H 1 4.16 0.03 . 1 . . . . 4 DGN HA . 6858 1 50 . 2 2 4 4 DGN HB2 H 1 1.96 0.03 . 2 . . . . 4 DGN HB2 . 6858 1 51 . 2 2 4 4 DGN HB3 H 1 1.74 0.03 . 2 . . . . 4 DGN HB3 . 6858 1 52 . 2 2 4 4 DGN HG2 H 1 2.19 0.03 . 2 . . . . 4 DGN HG2 . 6858 1 53 . 2 2 4 4 DGN HG3 H 1 2.08 0.03 . 2 . . . . 4 DGN HG3 . 6858 1 54 . 2 2 4 4 DGN C C 13 177.5 0.3 . 1 . . . . 4 DGN C . 6858 1 55 . 2 2 4 4 DGN CA C 13 57.2 0.3 . 1 . . . . 4 DGN CA . 6858 1 56 . 2 2 4 4 DGN CB C 13 30.6 0.3 . 1 . . . . 4 DGN CB . 6858 1 57 . 2 2 4 4 DGN CG C 13 34.0 0.3 . 1 . . . . 4 DGN CG . 6858 1 58 . 2 2 4 4 DGN N N 15 124.0 0.4 . 1 . . . . 4 DGN N . 6858 1 59 . 2 2 5 5 KCX H H 1 7.86 0.03 . 1 . . . . 5 KCX H . 6858 1 60 . 2 2 5 5 KCX HA H 1 3.10 0.03 . 1 . . . . 5 KCX HA . 6858 1 61 . 2 2 5 5 KCX HB2 H 1 1.40 0.03 . 2 . . . . 5 KCX HB2 . 6858 1 62 . 2 2 5 5 KCX HB3 H 1 1.17 0.03 . 2 . . . . 5 KCX HB3 . 6858 1 63 . 2 2 5 5 KCX HD2 H 1 1.39 0.03 . 2 . . . . 5 KCX HD2 . 6858 1 64 . 2 2 5 5 KCX HD3 H 1 0.74 0.03 . 2 . . . . 5 KCX HD3 . 6858 1 65 . 2 2 5 5 KCX HE H 1 3.98 0.03 . 1 . . . . 5 KCX HE . 6858 1 66 . 2 2 5 5 KCX HZ H 1 7.51 0.03 . 2 . . . . 5 KCX HZ . 6858 1 67 . 2 2 5 5 KCX C C 13 175.1 0.3 . 1 . . . . 5 KCX C . 6858 1 68 . 2 2 5 5 KCX CA C 13 58.7 0.3 . 1 . . . . 5 KCX CA . 6858 1 69 . 2 2 5 5 KCX CB C 13 32.8 0.3 . 1 . . . . 5 KCX CB . 6858 1 70 . 2 2 5 5 KCX CG C 13 26.1 0.3 . 1 . . . . 5 KCX CG . 6858 1 71 . 2 2 5 5 KCX CD C 13 32.07 0.3 . 1 . . . . 5 KCX CD . 6858 1 72 . 2 2 5 5 KCX CE C 13 56.91 0.3 . 1 . . . . 5 KCX CE . 6858 1 73 . 2 2 5 5 KCX N N 15 128.5 0.4 . 1 . . . . 5 KCX N . 6858 1 74 . 2 2 5 5 KCX NZ N 15 108.1 0.4 . 1 . . . . 5 KCX NZ . 6858 1 75 . 2 2 6 6 DAL H H 1 7.53 0.03 . 1 . . . . 6 DAL H . 6858 1 76 . 2 2 6 6 DAL HA H 1 4.42 0.03 . 1 . . . . 6 DAL HA . 6858 1 77 . 2 2 6 6 DAL HB H 1 1.28 0.03 . 2 . . . . 6 DAL HB . 6858 1 78 . 2 2 6 6 DAL C C 13 175.7 0.3 . 1 . . . . 6 DAL C . 6858 1 79 . 2 2 6 6 DAL CA C 13 51.6 0.3 . 1 . . . . 6 DAL CA . 6858 1 80 . 2 2 6 6 DAL CB C 13 20.7 0.3 . 1 . . . . 6 DAL CB . 6858 1 81 . 2 2 6 6 DAL N N 15 117.6 0.4 . 1 . . . . 6 DAL N . 6858 1 82 . 2 2 7 7 DAL H H 1 8.10 0.03 . 1 . . . . 7 DAL H . 6858 1 83 . 2 2 7 7 DAL HA H 1 3.97 0.03 . 1 . . . . 7 DAL HA . 6858 1 84 . 2 2 7 7 DAL HB H 1 1.11 0.03 . 2 . . . . 7 DAL HB . 6858 1 85 . 2 2 7 7 DAL CA C 13 53.6 0.3 . 1 . . . . 7 DAL CA . 6858 1 86 . 2 2 7 7 DAL CB C 13 20.3 0.3 . 1 . . . . 7 DAL CB . 6858 1 87 . 2 2 7 7 DAL N N 15 131.0 0.4 . 1 . . . . 7 DAL N . 6858 1 stop_ save_