################################### # 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 50418 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name cyclorasin-9A54-DMSO-293K _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 1H-1H NOESY' . . . 50418 1 2 '2D 1H-1H TOCSY' . . . 50418 1 3 '2D DQF-COSY' . . . 50418 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 . . 50418 1 2 $software_2 . . 50418 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 1 1 TRP H H 1 8.325 0.001 . 1 . . . . . 1 TRP H . 50418 1 2 . 1 . 1 1 1 TRP HA H 1 4.616 0.003 . 1 . . . . . 1 TRP HA . 50418 1 3 . 1 . 1 1 1 TRP HB2 H 1 3.096 0.002 . 1 . . . . . 1 TRP HB2 . 50418 1 4 . 1 . 1 1 1 TRP HB3 H 1 2.916 0.001 . 1 . . . . . 1 TRP HB3 . 50418 1 5 . 1 . 1 1 1 TRP HD1 H 1 7.091 0.001 . 1 . . . . . 1 TRP HD1 . 50418 1 6 . 1 . 1 1 1 TRP HE1 H 1 10.742 0.002 . 1 . . . . . 1 TRP HE1 . 50418 1 7 . 1 . 1 1 1 TRP HE3 H 1 7.517 0.006 . 1 . . . . . 1 TRP HE3 . 50418 1 8 . 1 . 1 1 1 TRP HZ2 H 1 7.329 0.001 . 1 . . . . . 1 TRP HZ2 . 50418 1 9 . 1 . 1 1 1 TRP HZ3 H 1 6.978 0.003 . 1 . . . . . 1 TRP HZ3 . 50418 1 10 . 1 . 1 1 1 TRP HH2 H 1 7.051 0.004 . 1 . . . . . 1 TRP HH2 . 50418 1 11 . 1 . 1 2 2 TBG H H 1 7.651 0.004 . 1 . . . . . 2 TBG H . 50418 1 12 . 1 . 1 2 2 TBG HA H 1 4.254 0.002 . 1 . . . . . 2 TBG HA . 50418 1 13 . 1 . 1 2 2 TBG HG11 H 1 0.823 0.003 . 1 . . . . . 2 TBG HG11 . 50418 1 14 . 1 . 1 2 2 TBG HG12 H 1 0.823 0.003 . 1 . . . . . 2 TBG HG12 . 50418 1 15 . 1 . 1 2 2 TBG HG13 H 1 0.823 0.003 . 1 . . . . . 2 TBG HG13 . 50418 1 16 . 1 . 1 2 2 TBG HG21 H 1 0.823 0.003 . 1 . . . . . 2 TBG HG21 . 50418 1 17 . 1 . 1 2 2 TBG HG22 H 1 0.823 0.003 . 1 . . . . . 2 TBG HG22 . 50418 1 18 . 1 . 1 2 2 TBG HG23 H 1 0.823 0.003 . 1 . . . . . 2 TBG HG23 . 50418 1 19 . 1 . 1 2 2 TBG HG31 H 1 0.823 0.003 . 1 . . . . . 2 TBG HG31 . 50418 1 20 . 1 . 1 2 2 TBG HG32 H 1 0.823 0.003 . 1 . . . . . 2 TBG HG32 . 50418 1 21 . 1 . 1 2 2 TBG HG33 H 1 0.823 0.003 . 1 . . . . . 2 TBG HG33 . 50418 1 22 . 1 . 1 3 3 DVA H H 1 8.188 0.002 . 1 . . . . . 3 DVA H . 50418 1 23 . 1 . 1 3 3 DVA HA H 1 4.01 0.002 . 1 . . . . . 3 DVA HA . 50418 1 24 . 1 . 1 3 3 DVA HB H 1 1.952 0.003 . 1 . . . . . 3 DVA HB . 50418 1 25 . 1 . 1 3 3 DVA HG21 H 1 0.865 0.002 . 1 . . . . . 3 DVA HG21 . 50418 1 26 . 1 . 1 3 3 DVA HG22 H 1 0.865 0.002 . 1 . . . . . 3 DVA HG22 . 50418 1 27 . 1 . 1 3 3 DVA HG23 H 1 0.865 0.002 . 1 . . . . . 3 DVA HG23 . 50418 1 28 . 1 . 1 3 3 DVA HG31 H 1 0.865 0.002 . 1 . . . . . 3 DVA HG31 . 50418 1 29 . 1 . 1 3 3 DVA HG32 H 1 0.865 0.002 . 1 . . . . . 3 DVA HG32 . 50418 1 30 . 1 . 1 3 3 DVA HG33 H 1 0.865 0.002 . 1 . . . . . 3 DVA HG33 . 50418 1 31 . 1 . 1 4 4 ARG H H 1 8.32 0.001 . 1 . . . . . 4 ARG H . 50418 1 32 . 1 . 1 4 4 ARG HA H 1 4.262 0 . 1 . . . . . 4 ARG HA . 50418 1 33 . 1 . 1 4 4 ARG HB2 H 1 1.76 0.005 . 1 . . . . . 4 ARG HB2 . 50418 1 34 . 1 . 1 4 4 ARG HB3 H 1 1.76 0.005 . 1 . . . . . 4 ARG HB3 . 50418 1 35 . 1 . 1 4 4 ARG HG2 H 1 1.4 0.004 . 2 . . . . . 4 ARG HG2 . 50418 1 36 . 1 . 1 4 4 ARG HG3 H 1 1.47 0.003 . 2 . . . . . 4 ARG HG3 . 50418 1 37 . 1 . 1 4 4 ARG HD2 H 1 3.042 0.004 . 1 . . . . . 4 ARG HD2 . 50418 1 38 . 1 . 1 4 4 ARG HD3 H 1 3.042 0.004 . 1 . . . . . 4 ARG HD3 . 50418 1 39 . 1 . 1 4 4 ARG HE H 1 7.478 0.002 . 1 . . . . . 4 ARG HE . 50418 1 40 . 1 . 1 5 5 ARG H H 1 7.828 0.003 . 1 . . . . . 5 ARG H . 50418 1 41 . 1 . 1 5 5 ARG HA H 1 4.173 0.003 . 1 . . . . . 5 ARG HA . 50418 1 42 . 1 . 1 5 5 ARG HB2 H 1 1.431 0.003 . 1 . . . . . 5 ARG HB2 . 50418 1 43 . 1 . 1 5 5 ARG HB3 H 1 1.542 0 . 1 . . . . . 5 ARG HB3 . 50418 1 44 . 1 . 1 5 5 ARG HG2 H 1 1.434 0.001 . 2 . . . . . 5 ARG HG2 . 50418 1 45 . 1 . 1 5 5 ARG HG3 H 1 1.359 0.008 . 2 . . . . . 5 ARG HG3 . 50418 1 46 . 1 . 1 5 5 ARG HD2 H 1 2.927 0 . 1 . . . . . 5 ARG HD2 . 50418 1 47 . 1 . 1 5 5 ARG HD3 H 1 2.927 0 . 1 . . . . . 5 ARG HD3 . 50418 1 48 . 1 . 1 5 5 ARG HE H 1 7.36 0.001 . 1 . . . . . 5 ARG HE . 50418 1 49 . 1 . 1 6 6 ARG H H 1 7.829 0.003 . 1 . . . . . 6 ARG H . 50418 1 50 . 1 . 1 6 6 ARG HA H 1 4.394 0.001 . 1 . . . . . 6 ARG HA . 50418 1 51 . 1 . 1 6 6 ARG HB2 H 1 1.351 0.003 . 1 . . . . . 6 ARG HB2 . 50418 1 52 . 1 . 1 6 6 ARG HB3 H 1 1.116 0.002 . 1 . . . . . 6 ARG HB3 . 50418 1 53 . 1 . 1 6 6 ARG HG2 H 1 1.118 0.005 . 1 . . . . . 6 ARG HG2 . 50418 1 54 . 1 . 1 6 6 ARG HG3 H 1 1.118 0.005 . 1 . . . . . 6 ARG HG3 . 50418 1 55 . 1 . 1 6 6 ARG HD2 H 1 2.817 0.001 . 2 . . . . . 6 ARG HD2 . 50418 1 56 . 1 . 1 6 6 ARG HD3 H 1 2.762 0.004 . 2 . . . . . 6 ARG HD3 . 50418 1 57 . 1 . 1 6 6 ARG HE H 1 7.289 0 . 1 . . . . . 6 ARG HE . 50418 1 58 . 1 . 1 7 7 4J2 H H 1 8.412 0.003 . 1 . . . . . 7 4J2 H . 50418 1 59 . 1 . 1 7 7 4J2 HA H 1 4.72 0.003 . 1 . . . . . 7 4J2 HA . 50418 1 60 . 1 . 1 7 7 4J2 HB2 H 1 3.133 0 . 1 . . . . . 7 4J2 HB2 . 50418 1 61 . 1 . 1 7 7 4J2 HB3 H 1 2.928 0.001 . 1 . . . . . 7 4J2 HB3 . 50418 1 62 . 1 . 1 7 7 4J2 HD1 H 1 7.407 0.003 . 1 . . . . . 7 4J2 HD1 . 50418 1 63 . 1 . 1 7 7 4J2 HD2 H 1 7.685 0.001 . 1 . . . . . 7 4J2 HD2 . 50418 1 64 . 1 . 1 7 7 4J2 HE1 H 1 7.81 0 . 1 . . . . . 7 4J2 HE1 . 50418 1 65 . 1 . 1 8 8 ARG H H 1 8.404 0.002 . 1 . . . . . 8 ARG H . 50418 1 66 . 1 . 1 8 8 ARG HA H 1 4.162 0.001 . 1 . . . . . 8 ARG HA . 50418 1 67 . 1 . 1 8 8 ARG HB2 H 1 1.285 0.005 . 1 . . . . . 8 ARG HB2 . 50418 1 68 . 1 . 1 8 8 ARG HB3 H 1 1.539 0.002 . 1 . . . . . 8 ARG HB3 . 50418 1 69 . 1 . 1 8 8 ARG HG2 H 1 1.166 0.003 . 1 . . . . . 8 ARG HG2 . 50418 1 70 . 1 . 1 8 8 ARG HG3 H 1 1.166 0.003 . 1 . . . . . 8 ARG HG3 . 50418 1 71 . 1 . 1 8 8 ARG HD2 H 1 2.886 0.003 . 1 . . . . . 8 ARG HD2 . 50418 1 72 . 1 . 1 8 8 ARG HD3 H 1 2.886 0.003 . 1 . . . . . 8 ARG HD3 . 50418 1 73 . 1 . 1 8 8 ARG HE H 1 7.344 0.003 . 1 . . . . . 8 ARG HE . 50418 1 74 . 1 . 1 9 9 F2F H H 1 7.798 0.004 . 1 . . . . . 9 F2F H . 50418 1 75 . 1 . 1 9 9 F2F HA H 1 4.544 0.001 . 1 . . . . . 9 F2F HA . 50418 1 76 . 1 . 1 9 9 F2F HB2 H 1 2.681 0.002 . 1 . . . . . 9 F2F HB2 . 50418 1 77 . 1 . 1 9 9 F2F HB3 H 1 2.963 0.004 . 1 . . . . . 9 F2F HB3 . 50418 1 78 . 1 . 1 9 9 F2F HD1 H 1 6.838 0.001 . 1 . . . . . 9 F2F HD1 . 50418 1 79 . 1 . 1 9 9 F2F HD2 H 1 7.265 0.003 . 1 . . . . . 9 F2F HD2 . 50418 1 80 . 1 . 1 9 9 F2F HE1 H 1 7.172 0.003 . 1 . . . . . 9 F2F HE1 . 50418 1 81 . 1 . 1 10 10 DNE H H 1 8.2 0.003 . 1 . . . . . 10 DNE H . 50418 1 82 . 1 . 1 10 10 DNE HA H 1 4.259 0.001 . 1 . . . . . 10 DNE HA . 50418 1 83 . 1 . 1 10 10 DNE HB2 H 1 1.493 0.002 . 1 . . . . . 10 DNE HB2 . 50418 1 84 . 1 . 1 10 10 DNE HB3 H 1 1.623 0.004 . 1 . . . . . 10 DNE HB3 . 50418 1 85 . 1 . 1 10 10 DNE HG2 H 1 1.239 0.003 . 2 . . . . . 10 DNE HG2 . 50418 1 86 . 1 . 1 10 10 DNE HG3 H 1 1.202 0.003 . 2 . . . . . 10 DNE HG3 . 50418 1 87 . 1 . 1 10 10 DNE HD2 H 1 1.239 0.014 . 1 . . . . . 10 DNE HD2 . 50418 1 88 . 1 . 1 10 10 DNE HD3 H 1 1.239 0.014 . 1 . . . . . 10 DNE HD3 . 50418 1 89 . 1 . 1 10 10 DNE HE1 H 1 0.827 0.01 . 1 . . . . . 10 DNE HE1 . 50418 1 90 . 1 . 1 10 10 DNE HE2 H 1 0.827 0.01 . 1 . . . . . 10 DNE HE2 . 50418 1 91 . 1 . 1 10 10 DNE HE3 H 1 0.827 0.01 . 1 . . . . . 10 DNE HE3 . 50418 1 92 . 1 . 1 11 11 GLN H H 1 8.058 0.001 . 1 . . . . . 11 GLN H . 50418 1 93 . 1 . 1 11 11 GLN HA H 1 4.111 0.003 . 1 . . . . . 11 GLN HA . 50418 1 94 . 1 . 1 11 11 GLN HB2 H 1 1.719 0.008 . 1 . . . . . 11 GLN HB2 . 50418 1 95 . 1 . 1 11 11 GLN HB3 H 1 1.758 0.005 . 1 . . . . . 11 GLN HB3 . 50418 1 96 . 1 . 1 11 11 GLN HG2 H 1 2.082 0.003 . 2 . . . . . 11 GLN HG2 . 50418 1 97 . 1 . 1 11 11 GLN HG3 H 1 2.111 0.004 . 2 . . . . . 11 GLN HG3 . 50418 1 98 . 1 . 1 11 11 GLN HE21 H 1 7.358 0.002 . 2 . . . . . 11 GLN HE21 . 50418 1 99 . 1 . 1 11 11 GLN HE22 H 1 7.154 0.002 . 2 . . . . . 11 GLN HE22 . 50418 1 stop_ save_