################################### # 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_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 17581 _Assigned_chem_shift_list.ID 1 _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 $chemical_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 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/2yen/ebi/CnIIIC_6.CSonly.csh' _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 NOESY 1 $sample_1 solution 17581 1 2 DQF-COSY 1 $sample_1 solution 17581 1 3 e-COSY 1 $sample_1 solution 17581 1 4 TOCSY 1 $sample_1 solution 17581 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 . 1 1 2 2 GLY H H 1 8.424 . . 1 . 6 . . 2 GLY H . 17581 1 2 . 1 1 2 2 GLY HA2 H 1 3.756 . . 1 . 7 . . 2 GLY HA2 . 17581 1 3 . 1 1 2 2 GLY HA3 H 1 3.756 . . 1 . 8 . . 2 GLY HA3 . 17581 1 4 . 1 1 3 3 CYS CB C 13 35.118 . . 1 . 9 . . 3 CYS CB . 17581 1 5 . 1 1 3 3 CYS H H 1 8.260 . . 1 . 10 . . 3 CYS H . 17581 1 6 . 1 1 3 3 CYS HA H 1 4.827 . . 1 . 11 . . 3 CYS HA . 17581 1 7 . 1 1 3 3 CYS HB2 H 1 2.813 . . 2 . 12 . . 3 CYS HB2 . 17581 1 8 . 1 1 3 3 CYS HB3 H 1 2.536 . . 2 . 13 . . 3 CYS HB3 . 17581 1 9 . 1 1 4 4 CYS H H 1 8.134 . . 1 . 14 . . 4 CYS H . 17581 1 10 . 1 1 4 4 CYS HA H 1 4.087 . . 1 . 15 . . 4 CYS HA . 17581 1 11 . 1 1 4 4 CYS HB2 H 1 3.420 . . 2 . 16 . . 4 CYS HB2 . 17581 1 12 . 1 1 4 4 CYS HB3 H 1 2.896 . . 2 . 17 . . 4 CYS HB3 . 17581 1 13 . 1 1 5 5 ASN H H 1 7.678 . . 1 . 18 . . 5 ASN H . 17581 1 14 . 1 1 5 5 ASN HA H 1 4.663 . . 1 . 19 . . 5 ASN HA . 17581 1 15 . 1 1 5 5 ASN HB2 H 1 2.519 . . 2 . 20 . . 5 ASN HB2 . 17581 1 16 . 1 1 5 5 ASN HB3 H 1 2.431 . . 2 . 21 . . 5 ASN HB3 . 17581 1 17 . 1 1 5 5 ASN HD21 H 1 7.369 . . 1 . 22 . . 5 ASN HD21 . 17581 1 18 . 1 1 5 5 ASN HD22 H 1 6.713 . . 1 . 23 . . 5 ASN HD22 . 17581 1 19 . 1 1 6 6 GLY H H 1 8.136 . . 1 . 24 . . 6 GLY H . 17581 1 20 . 1 1 6 6 GLY HA2 H 1 4.050 . . 2 . 25 . . 6 GLY HA2 . 17581 1 21 . 1 1 6 6 GLY HA3 H 1 3.716 . . 2 . 26 . . 6 GLY HA3 . 17581 1 22 . 1 1 7 7 PRO CD C 13 46.848 . . 1 . 27 . . 7 PRO CD . 17581 1 23 . 1 1 7 7 PRO HA H 1 4.142 . . 1 . 28 . . 7 PRO HA . 17581 1 24 . 1 1 7 7 PRO HB2 H 1 2.103 . . 2 . 29 . . 7 PRO HB2 . 17581 1 25 . 1 1 7 7 PRO HB3 H 1 1.712 . . 2 . 30 . . 7 PRO HB3 . 17581 1 26 . 1 1 7 7 PRO HD2 H 1 3.472 . . 2 . 31 . . 7 PRO HD2 . 17581 1 27 . 1 1 7 7 PRO HD3 H 1 3.332 . . 2 . 32 . . 7 PRO HD3 . 17581 1 28 . 1 1 7 7 PRO HG2 H 1 1.806 . . 2 . 33 . . 7 PRO HG2 . 17581 1 29 . 1 1 7 7 PRO HG3 H 1 1.733 . . 2 . 34 . . 7 PRO HG3 . 17581 1 30 . 1 1 8 8 LYS CG C 13 22.205 . . 1 . 35 . . 8 LYS CG . 17581 1 31 . 1 1 8 8 LYS H H 1 8.504 . . 1 . 36 . . 8 LYS H . 17581 1 32 . 1 1 8 8 LYS HA H 1 4.349 . . 1 . 37 . . 8 LYS HA . 17581 1 33 . 1 1 8 8 LYS HB2 H 1 1.809 . . 2 . 38 . . 8 LYS HB2 . 17581 1 34 . 1 1 8 8 LYS HB3 H 1 1.496 . . 2 . 39 . . 8 LYS HB3 . 17581 1 35 . 1 1 8 8 LYS HD2 H 1 1.390 . . 1 . 40 . . 8 LYS HD2 . 17581 1 36 . 1 1 8 8 LYS HD3 H 1 1.390 . . 1 . 41 . . 8 LYS HD3 . 17581 1 37 . 1 1 8 8 LYS HE2 H 1 2.700 . . 1 . 42 . . 8 LYS HE2 . 17581 1 38 . 1 1 8 8 LYS HE3 H 1 2.700 . . 1 . 43 . . 8 LYS HE3 . 17581 1 39 . 1 1 8 8 LYS HG2 H 1 1.162 . . 2 . 44 . . 8 LYS HG2 . 17581 1 40 . 1 1 8 8 LYS HG3 H 1 1.085 . . 2 . 45 . . 8 LYS HG3 . 17581 1 41 . 1 1 9 9 GLY H H 1 7.702 . . 1 . 46 . . 9 GLY H . 17581 1 42 . 1 1 9 9 GLY HA2 H 1 3.834 . . 2 . 47 . . 9 GLY HA2 . 17581 1 43 . 1 1 9 9 GLY HA3 H 1 3.534 . . 2 . 48 . . 9 GLY HA3 . 17581 1 44 . 1 1 10 10 CYS H H 1 8.318 . . 1 . 49 . . 10 CYS H . 17581 1 45 . 1 1 10 10 CYS HA H 1 4.651 . . 1 . 50 . . 10 CYS HA . 17581 1 46 . 1 1 10 10 CYS HB2 H 1 2.472 . . 2 . 51 . . 10 CYS HB2 . 17581 1 47 . 1 1 10 10 CYS HB3 H 1 3.110 . . 2 . 52 . . 10 CYS HB3 . 17581 1 48 . 1 1 11 11 SER H H 1 7.628 . . 1 . 53 . . 11 SER H . 17581 1 49 . 1 1 11 11 SER HA H 1 4.050 . . 1 . 54 . . 11 SER HA . 17581 1 50 . 1 1 11 11 SER HB2 H 1 3.699 . . 1 . 55 . . 11 SER HB2 . 17581 1 51 . 1 1 11 11 SER HB3 H 1 3.699 . . 1 . 56 . . 11 SER HB3 . 17581 1 52 . 1 1 12 12 SER H H 1 8.079 . . 1 . 57 . . 12 SER H . 17581 1 53 . 1 1 12 12 SER HA H 1 4.356 . . 1 . 58 . . 12 SER HA . 17581 1 54 . 1 1 12 12 SER HB2 H 1 4.083 . . 2 . 59 . . 12 SER HB2 . 17581 1 55 . 1 1 12 12 SER HB3 H 1 3.778 . . 2 . 60 . . 12 SER HB3 . 17581 1 56 . 1 1 13 13 LYS CA C 13 56.713 . . 1 . 61 . . 13 LYS CA . 17581 1 57 . 1 1 13 13 LYS H H 1 8.794 . . 1 . 62 . . 13 LYS H . 17581 1 58 . 1 1 13 13 LYS HA H 1 3.578 . . 1 . 63 . . 13 LYS HA . 17581 1 59 . 1 1 13 13 LYS HB2 H 1 1.623 . . 1 . 64 . . 13 LYS HB2 . 17581 1 60 . 1 1 13 13 LYS HB3 H 1 1.623 . . 1 . 65 . . 13 LYS HB3 . 17581 1 61 . 1 1 13 13 LYS HD2 H 1 1.400 . . 2 . 66 . . 13 LYS HD2 . 17581 1 62 . 1 1 13 13 LYS HD3 H 1 1.490 . . 2 . 67 . . 13 LYS HD3 . 17581 1 63 . 1 1 13 13 LYS HE2 H 1 2.770 . . 1 . 68 . . 13 LYS HE2 . 17581 1 64 . 1 1 13 13 LYS HE3 H 1 2.770 . . 1 . 69 . . 13 LYS HE3 . 17581 1 65 . 1 1 13 13 LYS HG2 H 1 1.172 . . 1 . 70 . . 13 LYS HG2 . 17581 1 66 . 1 1 13 13 LYS HG3 H 1 1.172 . . 1 . 71 . . 13 LYS HG3 . 17581 1 67 . 1 1 14 14 TRP CB C 13 26.255 . . 1 . 72 . . 14 TRP CB . 17581 1 68 . 1 1 14 14 TRP H H 1 8.587 . . 1 . 73 . . 14 TRP H . 17581 1 69 . 1 1 14 14 TRP HA H 1 4.020 . . 1 . 74 . . 14 TRP HA . 17581 1 70 . 1 1 14 14 TRP HB2 H 1 3.154 . . 2 . 75 . . 14 TRP HB2 . 17581 1 71 . 1 1 14 14 TRP HB3 H 1 2.933 . . 2 . 76 . . 14 TRP HB3 . 17581 1 72 . 1 1 14 14 TRP HD1 H 1 6.914 . . 1 . 77 . . 14 TRP HD1 . 17581 1 73 . 1 1 14 14 TRP HE1 H 1 9.853 . . 1 . 78 . . 14 TRP HE1 . 17581 1 74 . 1 1 14 14 TRP HE3 H 1 7.084 . . 1 . 79 . . 14 TRP HE3 . 17581 1 75 . 1 1 14 14 TRP HH2 H 1 6.790 . . 1 . 80 . . 14 TRP HH2 . 17581 1 76 . 1 1 14 14 TRP HZ3 H 1 6.864 . . 1 . 81 . . 14 TRP HZ3 . 17581 1 77 . 1 1 15 15 CYS CB C 13 33.477 . . 1 . 82 . . 15 CYS CB . 17581 1 78 . 1 1 15 15 CYS H H 1 7.819 . . 1 . 83 . . 15 CYS H . 17581 1 79 . 1 1 15 15 CYS HA H 1 4.253 . . 1 . 84 . . 15 CYS HA . 17581 1 80 . 1 1 15 15 CYS HB2 H 1 3.220 . . 2 . 85 . . 15 CYS HB2 . 17581 1 81 . 1 1 15 15 CYS HB3 H 1 2.774 . . 2 . 86 . . 15 CYS HB3 . 17581 1 82 . 1 1 16 16 ARG CD C 13 40.632 . . 1 . 87 . . 16 ARG CD . 17581 1 83 . 1 1 16 16 ARG H H 1 8.040 . . 1 . 88 . . 16 ARG H . 17581 1 84 . 1 1 16 16 ARG HA H 1 3.522 . . 1 . 89 . . 16 ARG HA . 17581 1 85 . 1 1 16 16 ARG HB2 H 1 1.632 . . 2 . 90 . . 16 ARG HB2 . 17581 1 86 . 1 1 16 16 ARG HB3 H 1 1.589 . . 2 . 91 . . 16 ARG HB3 . 17581 1 87 . 1 1 16 16 ARG HD2 H 1 3.002 . . 2 . 92 . . 16 ARG HD2 . 17581 1 88 . 1 1 16 16 ARG HD3 H 1 2.907 . . 2 . 93 . . 16 ARG HD3 . 17581 1 89 . 1 1 16 16 ARG HE H 1 6.852 . . 1 . 94 . . 16 ARG HE . 17581 1 90 . 1 1 16 16 ARG HG2 H 1 1.590 . . 2 . 95 . . 16 ARG HG2 . 17581 1 91 . 1 1 16 16 ARG HG3 H 1 1.320 . . 2 . 96 . . 16 ARG HG3 . 17581 1 92 . 1 1 17 17 ASP CB C 13 37.408 . . 1 . 97 . . 17 ASP CB . 17581 1 93 . 1 1 17 17 ASP H H 1 7.929 . . 1 . 98 . . 17 ASP H . 17581 1 94 . 1 1 17 17 ASP HA H 1 4.042 . . 1 . 99 . . 17 ASP HA . 17581 1 95 . 1 1 17 17 ASP HB2 H 1 2.007 . . 2 . 100 . . 17 ASP HB2 . 17581 1 96 . 1 1 17 17 ASP HB3 H 1 1.601 . . 2 . 101 . . 17 ASP HB3 . 17581 1 97 . 1 1 18 18 HIS CB C 13 26.365 . . 1 . 102 . . 18 HIS CB . 17581 1 98 . 1 1 18 18 HIS H H 1 7.442 . . 1 . 103 . . 18 HIS H . 17581 1 99 . 1 1 18 18 HIS HA H 1 4.196 . . 1 . 104 . . 18 HIS HA . 17581 1 100 . 1 1 18 18 HIS HB2 H 1 2.299 . . 2 . 105 . . 18 HIS HB2 . 17581 1 101 . 1 1 18 18 HIS HB3 H 1 1.087 . . 2 . 106 . . 18 HIS HB3 . 17581 1 102 . 1 1 18 18 HIS HD2 H 1 5.988 . . 1 . 107 . . 18 HIS HD2 . 17581 1 103 . 1 1 18 18 HIS HE1 H 1 8.103 . . 1 . 108 . . 18 HIS HE1 . 17581 1 104 . 1 1 19 19 ALA CB C 13 17.574 . . 1 . 109 . . 19 ALA CB . 17581 1 105 . 1 1 19 19 ALA H H 1 8.272 . . 1 . 110 . . 19 ALA H . 17581 1 106 . 1 1 19 19 ALA HA H 1 4.494 . . 1 . 111 . . 19 ALA HA . 17581 1 107 . 1 1 19 19 ALA HB1 H 1 1.402 . . 1 . 112 . . 19 ALA HB1 . 17581 1 108 . 1 1 19 19 ALA HB2 H 1 1.402 . . 1 . 112 . . 19 ALA HB2 . 17581 1 109 . 1 1 19 19 ALA HB3 H 1 1.402 . . 1 . 112 . . 19 ALA HB3 . 17581 1 110 . 1 1 20 20 ARG H H 1 9.089 . . 1 . 113 . . 20 ARG H . 17581 1 111 . 1 1 20 20 ARG HA H 1 3.754 . . 1 . 114 . . 20 ARG HA . 17581 1 112 . 1 1 20 20 ARG HB2 H 1 1.632 . . 1 . 115 . . 20 ARG HB2 . 17581 1 113 . 1 1 20 20 ARG HB3 H 1 1.632 . . 1 . 116 . . 20 ARG HB3 . 17581 1 114 . 1 1 20 20 ARG HG2 H 1 1.482 . . 2 . 117 . . 20 ARG HG2 . 17581 1 115 . 1 1 20 20 ARG HG3 H 1 1.406 . . 2 . 118 . . 20 ARG HG3 . 17581 1 116 . 1 1 21 21 CYS H H 1 8.146 . . 1 . 119 . . 21 CYS H . 17581 1 117 . 1 1 21 21 CYS HA H 1 4.275 . . 1 . 120 . . 21 CYS HA . 17581 1 118 . 1 1 21 21 CYS HB2 H 1 3.519 . . 2 . 121 . . 21 CYS HB2 . 17581 1 119 . 1 1 21 21 CYS HB3 H 1 2.803 . . 2 . 122 . . 21 CYS HB3 . 17581 1 120 . 1 1 22 22 CYS CB C 13 35.546 . . 1 . 123 . . 22 CYS CB . 17581 1 121 . 1 1 22 22 CYS H H 1 7.471 . . 1 . 124 . . 22 CYS H . 17581 1 122 . 1 1 22 22 CYS HA H 1 4.692 . . 1 . 125 . . 22 CYS HA . 17581 1 123 . 1 1 22 22 CYS HB2 H 1 3.067 . . 2 . 126 . . 22 CYS HB2 . 17581 1 124 . 1 1 22 22 CYS HB3 H 1 2.761 . . 2 . 127 . . 22 CYS HB3 . 17581 1 125 . 1 1 23 23 PCA HA H 1 4.047 . . 1 . 1 . . 23 PCA HA . 17581 1 126 . 1 1 23 23 PCA HB3 H 1 1.836 . . 1 . 2 . . 23 PCA HB3 . 17581 1 127 . 1 1 23 23 PCA HG3 H 1 1.938 . . 1 . 4 . . 23 PCA HG3 . 17581 1 stop_ save_