################################### # 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 50399 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'peptide in H2O' _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 2 '2D 1H-1H TOCSY' . . . 50399 1 3 '2D 1H-13C HMQC' . . . 50399 1 4 '2D 1H-15N HSQC' . . . 50399 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 3 $software_3 . . 50399 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 2 2 LYS H H 1 8.340 0.000 . 1 . . . . . 38 LYS H . 50399 1 2 . 1 . 1 2 2 LYS HA H 1 4.259 0.000 . 1 . . . . . 38 LYS HA . 50399 1 3 . 1 . 1 2 2 LYS HB2 H 1 1.771 0.000 . 2 . . . . . 38 LYS HB2 . 50399 1 4 . 1 . 1 2 2 LYS HB3 H 1 1.722 0.001 . 2 . . . . . 38 LYS HB3 . 50399 1 5 . 1 . 1 2 2 LYS HG2 H 1 1.428 0.002 . 1 . . . . . 38 LYS HG2 . 50399 1 6 . 1 . 1 2 2 LYS HG3 H 1 1.428 0.002 . 1 . . . . . 38 LYS HG3 . 50399 1 7 . 1 . 1 2 2 LYS HD2 H 1 1.664 0.000 . 1 . . . . . 38 LYS HD2 . 50399 1 8 . 1 . 1 2 2 LYS HD3 H 1 1.664 0.000 . 1 . . . . . 38 LYS HD3 . 50399 1 9 . 1 . 1 2 2 LYS HE2 H 1 2.993 0.004 . 1 . . . . . 38 LYS HE2 . 50399 1 10 . 1 . 1 2 2 LYS HE3 H 1 2.993 0.004 . 1 . . . . . 38 LYS HE3 . 50399 1 11 . 1 . 1 2 2 LYS CA C 13 56.394 0.001 . 1 . . . . . 38 LYS CA . 50399 1 12 . 1 . 1 2 2 LYS CB C 13 33.281 0.000 . 1 . . . . . 38 LYS CB . 50399 1 13 . 1 . 1 2 2 LYS CG C 13 24.760 0.000 . 1 . . . . . 38 LYS CG . 50399 1 14 . 1 . 1 2 2 LYS CD C 13 29.152 0.000 . 1 . . . . . 38 LYS CD . 50399 1 15 . 1 . 1 2 2 LYS CE C 13 42.108 0.000 . 1 . . . . . 38 LYS CE . 50399 1 16 . 1 . 1 2 2 LYS N N 15 127.352 0.000 . 1 . . . . . 38 LYS N . 50399 1 17 . 1 . 1 3 3 LYS H H 1 8.578 0.001 . 1 . . . . . 39 LYS H . 50399 1 18 . 1 . 1 3 3 LYS HA H 1 4.299 0.001 . 1 . . . . . 39 LYS HA . 50399 1 19 . 1 . 1 3 3 LYS HB2 H 1 1.844 0.001 . 2 . . . . . 39 LYS HB2 . 50399 1 20 . 1 . 1 3 3 LYS HB3 H 1 1.766 0.003 . 2 . . . . . 39 LYS HB3 . 50399 1 21 . 1 . 1 3 3 LYS HG2 H 1 1.460 0.000 . 1 . . . . . 39 LYS HG2 . 50399 1 22 . 1 . 1 3 3 LYS HG3 H 1 1.460 0.000 . 1 . . . . . 39 LYS HG3 . 50399 1 23 . 1 . 1 3 3 LYS HD2 H 1 1.684 0.002 . 1 . . . . . 39 LYS HD2 . 50399 1 24 . 1 . 1 3 3 LYS HD3 H 1 1.684 0.002 . 1 . . . . . 39 LYS HD3 . 50399 1 25 . 1 . 1 3 3 LYS HE2 H 1 2.996 0.000 . 2 . . . . . 39 LYS HE2 . 50399 1 26 . 1 . 1 3 3 LYS HE3 H 1 3.000 0.003 . 2 . . . . . 39 LYS HE3 . 50399 1 27 . 1 . 1 3 3 LYS CA C 13 56.294 0.007 . 1 . . . . . 39 LYS CA . 50399 1 28 . 1 . 1 3 3 LYS CB C 13 33.108 0.001 . 1 . . . . . 39 LYS CB . 50399 1 29 . 1 . 1 3 3 LYS CG C 13 24.747 0.003 . 1 . . . . . 39 LYS CG . 50399 1 30 . 1 . 1 3 3 LYS CD C 13 29.036 0.000 . 1 . . . . . 39 LYS CD . 50399 1 31 . 1 . 1 3 3 LYS CE C 13 42.108 0.000 . 1 . . . . . 39 LYS CE . 50399 1 32 . 1 . 1 3 3 LYS N N 15 124.146 0.000 . 1 . . . . . 39 LYS N . 50399 1 33 . 1 . 1 4 4 ALA H H 1 8.542 0.001 . 1 . . . . . 40 ALA H . 50399 1 34 . 1 . 1 4 4 ALA HA H 1 4.250 0.000 . 1 . . . . . 40 ALA HA . 50399 1 35 . 1 . 1 4 4 ALA HB1 H 1 1.390 0.001 . 1 . . . . . 40 ALA HB1 . 50399 1 36 . 1 . 1 4 4 ALA HB2 H 1 1.390 0.001 . 1 . . . . . 40 ALA HB2 . 50399 1 37 . 1 . 1 4 4 ALA HB3 H 1 1.390 0.001 . 1 . . . . . 40 ALA HB3 . 50399 1 38 . 1 . 1 4 4 ALA CA C 13 53.028 0.011 . 1 . . . . . 40 ALA CA . 50399 1 39 . 1 . 1 4 4 ALA CB C 13 18.996 0.000 . 1 . . . . . 40 ALA CB . 50399 1 40 . 1 . 1 4 4 ALA N N 15 125.736 0.000 . 1 . . . . . 40 ALA N . 50399 1 41 . 1 . 1 5 5 ASP H H 1 8.367 0.001 . 1 . . . . . 41 ASP H . 50399 1 42 . 1 . 1 5 5 ASP HA H 1 4.546 0.001 . 1 . . . . . 41 ASP HA . 50399 1 43 . 1 . 1 5 5 ASP HB2 H 1 2.693 0.004 . 2 . . . . . 41 ASP HB2 . 50399 1 44 . 1 . 1 5 5 ASP HB3 H 1 2.642 0.002 . 2 . . . . . 41 ASP HB3 . 50399 1 45 . 1 . 1 5 5 ASP CA C 13 54.598 0.019 . 1 . . . . . 41 ASP CA . 50399 1 46 . 1 . 1 5 5 ASP CB C 13 40.910 0.007 . 1 . . . . . 41 ASP CB . 50399 1 47 . 1 . 1 5 5 ASP N N 15 119.342 0.000 . 1 . . . . . 41 ASP N . 50399 1 48 . 1 . 1 6 6 GLU H H 1 8.346 0.001 . 1 . . . . . 42 GLU H . 50399 1 49 . 1 . 1 6 6 GLU HA H 1 4.227 0.001 . 1 . . . . . 42 GLU HA . 50399 1 50 . 1 . 1 6 6 GLU HB2 H 1 2.067 0.001 . 2 . . . . . 42 GLU HB2 . 50399 1 51 . 1 . 1 6 6 GLU HB3 H 1 1.979 0.002 . 2 . . . . . 42 GLU HB3 . 50399 1 52 . 1 . 1 6 6 GLU HG2 H 1 2.297 0.001 . 2 . . . . . 42 GLU HG2 . 50399 1 53 . 1 . 1 6 6 GLU HG3 H 1 2.243 0.001 . 2 . . . . . 42 GLU HG3 . 50399 1 54 . 1 . 1 6 6 GLU CA C 13 57.116 0.017 . 1 . . . . . 42 GLU CA . 50399 1 55 . 1 . 1 6 6 GLU CB C 13 30.179 0.008 . 1 . . . . . 42 GLU CB . 50399 1 56 . 1 . 1 6 6 GLU CG C 13 36.384 0.012 . 1 . . . . . 42 GLU CG . 50399 1 57 . 1 . 1 6 6 GLU N N 15 121.507 0.000 . 1 . . . . . 42 GLU N . 50399 1 58 . 1 . 1 7 7 GLN H H 1 8.440 0.001 . 1 . . . . . 43 GLN H . 50399 1 59 . 1 . 1 7 7 GLN HA H 1 4.263 0.000 . 1 . . . . . 43 GLN HA . 50399 1 60 . 1 . 1 7 7 GLN HB2 H 1 2.119 0.011 . 2 . . . . . 43 GLN HB2 . 50399 1 61 . 1 . 1 7 7 GLN HB3 H 1 2.029 0.001 . 2 . . . . . 43 GLN HB3 . 50399 1 62 . 1 . 1 7 7 GLN HG2 H 1 2.376 0.000 . 1 . . . . . 43 GLN HG2 . 50399 1 63 . 1 . 1 7 7 GLN HG3 H 1 2.376 0.000 . 1 . . . . . 43 GLN HG3 . 50399 1 64 . 1 . 1 7 7 GLN CA C 13 56.470 0.002 . 1 . . . . . 43 GLN CA . 50399 1 65 . 1 . 1 7 7 GLN CB C 13 29.318 0.000 . 1 . . . . . 43 GLN CB . 50399 1 66 . 1 . 1 7 7 GLN CG C 13 34.010 0.000 . 1 . . . . . 43 GLN CG . 50399 1 67 . 1 . 1 7 7 GLN N N 15 120.797 0.000 . 1 . . . . . 43 GLN N . 50399 1 68 . 1 . 1 8 8 GLN H H 1 8.385 0.000 . 1 . . . . . 44 GLN H . 50399 1 69 . 1 . 1 8 8 GLN HA H 1 4.265 0.001 . 1 . . . . . 44 GLN HA . 50399 1 70 . 1 . 1 8 8 GLN HB2 H 1 2.144 0.000 . 2 . . . . . 44 GLN HB2 . 50399 1 71 . 1 . 1 8 8 GLN HB3 H 1 2.018 0.002 . 2 . . . . . 44 GLN HB3 . 50399 1 72 . 1 . 1 8 8 GLN HG2 H 1 2.405 0.002 . 1 . . . . . 44 GLN HG2 . 50399 1 73 . 1 . 1 8 8 GLN HG3 H 1 2.405 0.002 . 1 . . . . . 44 GLN HG3 . 50399 1 74 . 1 . 1 8 8 GLN CA C 13 56.262 0.002 . 1 . . . . . 44 GLN CA . 50399 1 75 . 1 . 1 8 8 GLN CB C 13 29.228 0.006 . 1 . . . . . 44 GLN CB . 50399 1 76 . 1 . 1 8 8 GLN CG C 13 33.816 0.000 . 1 . . . . . 44 GLN CG . 50399 1 77 . 1 . 1 8 8 GLN N N 15 120.855 0.000 . 1 . . . . . 44 GLN N . 50399 1 78 . 1 . 1 9 9 ALA H H 1 8.360 0.000 . 1 . . . . . 45 ALA H . 50399 1 79 . 1 . 1 9 9 ALA HA H 1 4.201 0.000 . 1 . . . . . 45 ALA HA . 50399 1 80 . 1 . 1 9 9 ALA HB1 H 1 1.380 0.001 . 1 . . . . . 45 ALA HB1 . 50399 1 81 . 1 . 1 9 9 ALA HB2 H 1 1.380 0.001 . 1 . . . . . 45 ALA HB2 . 50399 1 82 . 1 . 1 9 9 ALA HB3 H 1 1.380 0.001 . 1 . . . . . 45 ALA HB3 . 50399 1 83 . 1 . 1 9 9 ALA CA C 13 53.262 0.024 . 1 . . . . . 45 ALA CA . 50399 1 84 . 1 . 1 9 9 ALA CB C 13 18.927 0.000 . 1 . . . . . 45 ALA CB . 50399 1 85 . 1 . 1 9 9 ALA N N 15 124.828 0.000 . 1 . . . . . 45 ALA N . 50399 1 86 . 1 . 1 10 10 GLN H H 1 8.330 0.000 . 1 . . . . . 46 GLN H . 50399 1 87 . 1 . 1 10 10 GLN HA H 1 4.197 0.002 . 1 . . . . . 46 GLN HA . 50399 1 88 . 1 . 1 10 10 GLN HB2 H 1 1.927 0.000 . 1 . . . . . 46 GLN HB2 . 50399 1 89 . 1 . 1 10 10 GLN HB3 H 1 1.927 0.000 . 1 . . . . . 46 GLN HB3 . 50399 1 90 . 1 . 1 10 10 GLN HG2 H 1 2.224 0.002 . 2 . . . . . 46 GLN HG2 . 50399 1 91 . 1 . 1 10 10 GLN HG3 H 1 2.173 0.000 . 2 . . . . . 46 GLN HG3 . 50399 1 92 . 1 . 1 10 10 GLN CA C 13 56.335 0.023 . 1 . . . . . 46 GLN CA . 50399 1 93 . 1 . 1 10 10 GLN CB C 13 29.138 0.008 . 1 . . . . . 46 GLN CB . 50399 1 94 . 1 . 1 10 10 GLN CG C 13 33.596 0.000 . 1 . . . . . 46 GLN CG . 50399 1 95 . 1 . 1 10 10 GLN N N 15 118.649 0.000 . 1 . . . . . 46 GLN N . 50399 1 96 . 1 . 1 11 11 PHE H H 1 8.177 0.001 . 1 . . . . . 47 PHE H . 50399 1 97 . 1 . 1 11 11 PHE HA H 1 4.608 0.000 . 1 . . . . . 47 PHE HA . 50399 1 98 . 1 . 1 11 11 PHE HB2 H 1 3.155 0.003 . 2 . . . . . 47 PHE HB2 . 50399 1 99 . 1 . 1 11 11 PHE HB3 H 1 3.052 0.004 . 2 . . . . . 47 PHE HB3 . 50399 1 100 . 1 . 1 11 11 PHE HD1 H 1 7.247 0.000 . 1 . . . . . 47 PHE HD1 . 50399 1 101 . 1 . 1 11 11 PHE HD2 H 1 7.247 0.000 . 1 . . . . . 47 PHE HD2 . 50399 1 102 . 1 . 1 11 11 PHE HE1 H 1 7.332 0.000 . 1 . . . . . 47 PHE HE1 . 50399 1 103 . 1 . 1 11 11 PHE HE2 H 1 7.332 0.000 . 1 . . . . . 47 PHE HE2 . 50399 1 104 . 1 . 1 11 11 PHE CA C 13 57.910 0.004 . 1 . . . . . 47 PHE CA . 50399 1 105 . 1 . 1 11 11 PHE CB C 13 39.369 0.001 . 1 . . . . . 47 PHE CB . 50399 1 106 . 1 . 1 11 11 PHE N N 15 120.881 0.000 . 1 . . . . . 47 PHE N . 50399 1 107 . 1 . 1 12 12 ARG H H 1 8.127 0.001 . 1 . . . . . 48 ARG H . 50399 1 108 . 1 . 1 12 12 ARG HA H 1 4.265 0.001 . 1 . . . . . 48 ARG HA . 50399 1 109 . 1 . 1 12 12 ARG HB2 H 1 1.791 0.000 . 2 . . . . . 48 ARG HB2 . 50399 1 110 . 1 . 1 12 12 ARG HB3 H 1 1.714 0.002 . 2 . . . . . 48 ARG HB3 . 50399 1 111 . 1 . 1 12 12 ARG HG2 H 1 1.565 0.001 . 1 . . . . . 48 ARG HG2 . 50399 1 112 . 1 . 1 12 12 ARG HG3 H 1 1.565 0.001 . 1 . . . . . 48 ARG HG3 . 50399 1 113 . 1 . 1 12 12 ARG HD2 H 1 3.160 0.002 . 2 . . . . . 48 ARG HD2 . 50399 1 114 . 1 . 1 12 12 ARG HD3 H 1 3.200 0.000 . 2 . . . . . 48 ARG HD3 . 50399 1 115 . 1 . 1 12 12 ARG CA C 13 56.050 0.001 . 1 . . . . . 48 ARG CA . 50399 1 116 . 1 . 1 12 12 ARG CB C 13 30.927 0.012 . 1 . . . . . 48 ARG CB . 50399 1 117 . 1 . 1 12 12 ARG CG C 13 27.124 0.000 . 1 . . . . . 48 ARG CG . 50399 1 118 . 1 . 1 12 12 ARG CD C 13 43.377 0.000 . 1 . . . . . 48 ARG CD . 50399 1 119 . 1 . 1 12 12 ARG N N 15 122.980 0.000 . 1 . . . . . 48 ARG N . 50399 1 120 . 1 . 1 13 13 GLN H H 1 8.402 0.000 . 1 . . . . . 49 GLN H . 50399 1 121 . 1 . 1 13 13 GLN HA H 1 4.248 0.000 . 1 . . . . . 49 GLN HA . 50399 1 122 . 1 . 1 13 13 GLN HB2 H 1 2.110 0.007 . 2 . . . . . 49 GLN HB2 . 50399 1 123 . 1 . 1 13 13 GLN HB3 H 1 2.000 0.001 . 2 . . . . . 49 GLN HB3 . 50399 1 124 . 1 . 1 13 13 GLN HG2 H 1 2.394 0.003 . 1 . . . . . 49 GLN HG2 . 50399 1 125 . 1 . 1 13 13 GLN HG3 H 1 2.394 0.003 . 1 . . . . . 49 GLN HG3 . 50399 1 126 . 1 . 1 13 13 GLN CA C 13 55.849 0.022 . 1 . . . . . 49 GLN CA . 50399 1 127 . 1 . 1 13 13 GLN CB C 13 29.522 0.000 . 1 . . . . . 49 GLN CB . 50399 1 128 . 1 . 1 13 13 GLN CG C 13 33.704 0.000 . 1 . . . . . 49 GLN CG . 50399 1 129 . 1 . 1 13 13 GLN N N 15 122.037 0.000 . 1 . . . . . 49 GLN N . 50399 1 130 . 1 . 1 14 14 ALA H H 1 8.427 0.000 . 1 . . . . . 50 ALA H . 50399 1 131 . 1 . 1 14 14 ALA HA H 1 4.254 0.000 . 1 . . . . . 50 ALA HA . 50399 1 132 . 1 . 1 14 14 ALA HB1 H 1 1.405 0.000 . 1 . . . . . 50 ALA HB1 . 50399 1 133 . 1 . 1 14 14 ALA HB2 H 1 1.405 0.000 . 1 . . . . . 50 ALA HB2 . 50399 1 134 . 1 . 1 14 14 ALA HB3 H 1 1.405 0.000 . 1 . . . . . 50 ALA HB3 . 50399 1 135 . 1 . 1 14 14 ALA CA C 13 52.454 0.001 . 1 . . . . . 50 ALA CA . 50399 1 136 . 1 . 1 14 14 ALA CB C 13 19.438 0.023 . 1 . . . . . 50 ALA CB . 50399 1 137 . 1 . 1 14 14 ALA N N 15 126.376 0.000 . 1 . . . . . 50 ALA N . 50399 1 stop_ save_