################################### # 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 52188 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Recorded at 40C' _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 '1D 1H' . . . 52188 1 2 '2D 1H-1H NOESY' . . . 52188 1 3 '2D 1H-1H TOCSY' . . . 52188 1 10 '2D 1H-13C HSQC' . . . 52188 1 11 '2D 13C H2BC' . . . 52188 1 12 '2D 13C HMBC' . . . 52188 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 4 $software_4 . . 52188 1 5 $software_5 . . 52188 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 6NA H6C1 H 1 0.818 0.006 . 1 . . . . . 1 6NA H6C1 . 52188 1 2 . 1 . 1 1 1 6NA HAC1 H 1 2.102 0.006 . 1 . . . . . 1 6NA HAC1 . 52188 1 3 . 1 . 1 1 1 6NA HAC2 H 1 2.102 0.006 . 1 . . . . . 1 6NA HAC2 . 52188 1 4 . 1 . 1 1 1 6NA HBC1 H 1 1.452 0.008 . 1 . . . . . 1 6NA HBC1 . 52188 1 5 . 1 . 1 1 1 6NA HBC2 H 1 1.452 0.008 . 1 . . . . . 1 6NA HBC2 . 52188 1 6 . 1 . 1 1 1 6NA HDC1 H 1 1.206 0.007 . 1 . . . . . 1 6NA HDC1 . 52188 1 7 . 1 . 1 1 1 6NA HDC2 H 1 1.206 0.007 . 1 . . . . . 1 6NA HDC2 . 52188 1 8 . 1 . 1 1 1 6NA HGC1 H 1 1.161 0.004 . 1 . . . . . 1 6NA HGC1 . 52188 1 9 . 1 . 1 1 1 6NA HGC2 H 1 1.161 0.004 . 1 . . . . . 1 6NA HGC2 . 52188 1 10 . 1 . 1 1 1 6NA C6 C 13 15.769 0.000 . 1 . . . . . 1 6NA C6 . 52188 1 11 . 1 . 1 1 1 6NA CA C 13 37.668 0.000 . 1 . . . . . 1 6NA CA . 52188 1 12 . 1 . 1 1 1 6NA CB C 13 27.084 0.000 . 1 . . . . . 1 6NA CB . 52188 1 13 . 1 . 1 1 1 6NA CG C 13 32.842 0.000 . 1 . . . . . 1 6NA CG . 52188 1 14 . 1 . 1 1 1 6NA CD C 13 23.983 0.000 . 1 . . . . . 1 6NA CD . 52188 1 15 . 1 . 1 2 2 ASN H H 1 7.972 0.003 . 1 . . . . . 2 ASN H . 52188 1 16 . 1 . 1 2 2 ASN HA H 1 4.540 0.004 . 1 . . . . . 2 ASN HA . 52188 1 17 . 1 . 1 2 2 ASN HB2 H 1 2.476 0.005 . 2 . . . . . 2 ASN HB2 . 52188 1 18 . 1 . 1 2 2 ASN HB3 H 1 2.341 0.000 . 2 . . . . . 2 ASN HB3 . 52188 1 19 . 1 . 1 2 2 ASN HD21 H 1 7.174 0.000 . 2 . . . . . 2 ASN HD21 . 52188 1 20 . 1 . 1 2 2 ASN HD22 H 1 6.533 0.007 . 2 . . . . . 2 ASN HD22 . 52188 1 21 . 1 . 1 2 2 ASN CB C 13 38.868 0.000 . 1 . . . . . 2 ASN CB . 52188 1 22 . 1 . 1 3 3 DPP H H 1 8.160 0.004 . 1 . . . . . 3 DPP H . 52188 1 23 . 1 . 1 3 3 DPP HA H 1 4.693 0.005 . 1 . . . . . 3 DPP HA . 52188 1 24 . 1 . 1 3 3 DPP HB2 H 1 3.895 0.008 . 2 . . . . . 3 DPP HB2 . 52188 1 25 . 1 . 1 3 3 DPP HB3 H 1 3.304 0.003 . 2 . . . . . 3 DPP HB3 . 52188 1 26 . 1 . 1 3 3 DPP HG1 H 1 7.567 0.006 . 1 . . . . . 3 DPP HG1 . 52188 1 27 . 1 . 1 3 3 DPP CB C 13 43.075 0.000 . 1 . . . . . 3 DPP CB . 52188 1 28 . 1 . 1 4 4 DGH H H 1 8.916 0.005 . 1 . . . . . 4 DGH H . 52188 1 29 . 1 . 1 4 4 DGH HA H 1 7.380 0.004 . 1 . . . . . 4 DGH HA . 52188 1 30 . 1 . 1 4 4 DGH HB H 1 5.712 0.003 . 1 . . . . . 4 DGH HB . 52188 1 31 . 1 . 1 4 4 DGH HD H 1 6.896 0.005 . 1 . . . . . 4 DGH HD . 52188 1 32 . 1 . 1 4 4 DGH HC H 1 7.380 0.004 . 1 . . . . . 4 DGH HC . 52188 1 33 . 1 . 1 4 4 DGH HF H 1 6.896 0.005 . 1 . . . . . 4 DGH HF . 52188 1 34 . 1 . 1 4 4 DGH C1 C 13 157.962 0.000 . 1 . . . . . 4 DGH C1 . 52188 1 35 . 1 . 1 4 4 DGH C2 C 13 131.149 0.000 . 1 . . . . . 4 DGH C2 . 52188 1 36 . 1 . 1 4 4 DGH C3 C 13 118.340 0.000 . 1 . . . . . 4 DGH C3 . 52188 1 37 . 1 . 1 4 4 DGH C5 C 13 118.340 0.000 . 1 . . . . . 4 DGH C5 . 52188 1 38 . 1 . 1 4 4 DGH C6 C 13 131.149 0.000 . 1 . . . . . 4 DGH C6 . 52188 1 39 . 1 . 1 4 4 DGH CA C 13 58.429 0.000 . 1 . . . . . 4 DGH CA . 52188 1 40 . 1 . 1 5 5 ORD H H 1 8.716 0.003 . 1 . . . . . 5 ORD H . 52188 1 41 . 1 . 1 5 5 ORD HA H 1 4.262 0.005 . 1 . . . . . 5 ORD HA . 52188 1 42 . 1 . 1 5 5 ORD HB2 H 1 1.380 0.000 . 2 . . . . . 5 ORD HB2 . 52188 1 43 . 1 . 1 5 5 ORD HB3 H 1 0.819 0.005 . 2 . . . . . 5 ORD HB3 . 52188 1 44 . 1 . 1 5 5 ORD HG2 H 1 1.392 0.000 . 1 . . . . . 5 ORD HG2 . 52188 1 45 . 1 . 1 5 5 ORD HG3 H 1 1.392 0.000 . 1 . . . . . 5 ORD HG3 . 52188 1 46 . 1 . 1 5 5 ORD HD2 H 1 2.580 0.005 . 1 . . . . . 5 ORD HD2 . 52188 1 47 . 1 . 1 5 5 ORD HD3 H 1 2.580 0.005 . 1 . . . . . 5 ORD HD3 . 52188 1 48 . 1 . 1 5 5 ORD CA C 13 56.143 0.000 . 1 . . . . . 5 ORD CA . 52188 1 49 . 1 . 1 5 5 ORD CB C 13 30.063 0.000 . 1 . . . . . 5 ORD CB . 52188 1 50 . 1 . 1 5 5 ORD CG C 13 25.614 0.000 . 1 . . . . . 5 ORD CG . 52188 1 51 . 1 . 1 5 5 ORD CD C 13 41.052 0.000 . 1 . . . . . 5 ORD CD . 52188 1 52 . 1 . 1 6 6 DTH H H 1 7.608 0.000 . 1 . . . . . 6 DTH H . 52188 1 53 . 1 . 1 6 6 DTH HA H 1 4.531 0.004 . 1 . . . . . 6 DTH HA . 52188 1 54 . 1 . 1 6 6 DTH HB H 1 4.033 0.004 . 1 . . . . . 6 DTH HB . 52188 1 55 . 1 . 1 6 6 DTH HG21 H 1 0.987 0.005 . 1 . . . . . 6 DTH HG21 . 52188 1 56 . 1 . 1 6 6 DTH HG22 H 1 0.987 0.005 . 1 . . . . . 6 DTH HG21 . 52188 1 57 . 1 . 1 6 6 DTH HG23 H 1 0.987 0.005 . 1 . . . . . 6 DTH HG21 . 52188 1 58 . 1 . 1 6 6 DTH CA C 13 60.085 0.000 . 1 . . . . . 6 DTH CA . 52188 1 59 . 1 . 1 6 6 DTH CB C 13 71.277 0.000 . 1 . . . . . 6 DTH CB . 52188 1 60 . 1 . 1 6 6 DTH CG2 C 13 21.552 0.000 . 1 . . . . . 6 DTH CG2 . 52188 1 61 . 1 . 1 7 7 D4P H H 1 8.777 0.003 . 1 . . . . . 7 D4P H . 52188 1 62 . 1 . 1 7 7 D4P H2 H 1 6.902 0.003 . 1 . . . . . 7 D4P H2 . 52188 1 63 . 1 . 1 7 7 D4P H3 H 1 6.548 0.001 . 1 . . . . . 7 D4P H3 . 52188 1 64 . 1 . 1 7 7 D4P H5 H 1 6.548 0.001 . 1 . . . . . 7 D4P H5 . 52188 1 65 . 1 . 1 7 7 D4P H6 H 1 6.902 0.003 . 1 . . . . . 7 D4P H6 . 52188 1 66 . 1 . 1 7 7 D4P HA H 1 6.439 0.004 . 1 . . . . . 7 D4P HA . 52188 1 67 . 1 . 1 7 7 D4P C1 C 13 158.034 0.000 . 1 . . . . . 7 D4P C1 . 52188 1 68 . 1 . 1 7 7 D4P C2 C 13 130.495 0.000 . 1 . . . . . 7 D4P C2 . 52188 1 69 . 1 . 1 7 7 D4P C3 C 13 117.540 0.000 . 1 . . . . . 7 D4P C3 . 52188 1 70 . 1 . 1 7 7 D4P C5 C 13 117.540 0.000 . 1 . . . . . 7 D4P C5 . 52188 1 71 . 1 . 1 7 7 D4P C6 C 13 130.495 0.000 . 1 . . . . . 7 D4P C6 . 52188 1 72 . 1 . 1 7 7 D4P CA C 13 57.085 0.000 . 1 . . . . . 7 D4P CA . 52188 1 73 . 1 . 1 8 8 DGH H H 1 8.750 0.006 . 1 . . . . . 8 DGH H . 52188 1 74 . 1 . 1 8 8 DGH HA H 1 6.826 0.004 . 1 . . . . . 8 DGH HA . 52188 1 75 . 1 . 1 8 8 DGH HB H 1 5.431 0.004 . 1 . . . . . 8 DGH HB . 52188 1 76 . 1 . 1 8 8 DGH HD H 1 6.580 0.009 . 1 . . . . . 8 DGH HD . 52188 1 77 . 1 . 1 8 8 DGH HC H 1 6.826 0.004 . 1 . . . . . 8 DGH HC . 52188 1 78 . 1 . 1 8 8 DGH HF H 1 6.580 0.009 . 1 . . . . . 8 DGH HF . 52188 1 79 . 1 . 1 8 8 DGH C1 C 13 158.247 0.000 . 1 . . . . . 8 DGH C1 . 52188 1 80 . 1 . 1 8 8 DGH C2 C 13 129.946 0.000 . 1 . . . . . 8 DGH C2 . 52188 1 81 . 1 . 1 8 8 DGH C3 C 13 117.817 0.000 . 1 . . . . . 8 DGH C3 . 52188 1 82 . 1 . 1 8 8 DGH C5 C 13 117.817 0.000 . 1 . . . . . 8 DGH C5 . 52188 1 83 . 1 . 1 8 8 DGH C6 C 13 129.946 0.000 . 1 . . . . . 8 DGH C6 . 52188 1 84 . 1 . 1 8 8 DGH CA C 13 58.926 0.000 . 1 . . . . . 8 DGH CA . 52188 1 85 . 1 . 1 9 9 THR H H 1 8.407 0.003 . 1 . . . . . 9 THR H . 52188 1 86 . 1 . 1 9 9 THR HA H 1 3.643 0.004 . 1 . . . . . 9 THR HA . 52188 1 87 . 1 . 1 9 9 THR HB H 1 3.827 0.002 . 1 . . . . . 9 THR HB . 52188 1 88 . 1 . 1 9 9 THR HG21 H 1 0.919 0.005 . 1 . . . . . 9 THR HG21 . 52188 1 89 . 1 . 1 9 9 THR HG22 H 1 0.919 0.005 . 1 . . . . . 9 THR HG21 . 52188 1 90 . 1 . 1 9 9 THR HG23 H 1 0.919 0.005 . 1 . . . . . 9 THR HG21 . 52188 1 91 . 1 . 1 9 9 THR CA C 13 64.340 0.000 . 1 . . . . . 9 THR CA . 52188 1 92 . 1 . 1 9 9 THR CB C 13 68.437 0.000 . 1 . . . . . 9 THR CB . 52188 1 93 . 1 . 1 9 9 THR CG2 C 13 21.436 0.000 . 1 . . . . . 9 THR CG2 . 52188 1 94 . 1 . 1 10 10 PHE H H 1 7.617 0.004 . 1 . . . . . 10 PHE H . 52188 1 95 . 1 . 1 10 10 PHE HA H 1 4.419 0.002 . 1 . . . . . 10 PHE HA . 52188 1 96 . 1 . 1 10 10 PHE HB2 H 1 2.837 0.006 . 2 . . . . . 10 PHE HB2 . 52188 1 97 . 1 . 1 10 10 PHE HB3 H 1 2.472 0.004 . 2 . . . . . 10 PHE HB3 . 52188 1 98 . 1 . 1 10 10 PHE HD1 H 1 7.063 0.003 . 1 . . . . . 10 PHE HD1 . 52188 1 99 . 1 . 1 10 10 PHE HD2 H 1 7.063 0.003 . 1 . . . . . 10 PHE HD2 . 52188 1 100 . 1 . 1 10 10 PHE HE1 H 1 7.258 0.005 . 1 . . . . . 10 PHE HE1 . 52188 1 101 . 1 . 1 10 10 PHE HE2 H 1 7.258 0.005 . 1 . . . . . 10 PHE HE2 . 52188 1 102 . 1 . 1 10 10 PHE HZ H 1 7.210 0.000 . 1 . . . . . 10 PHE HZ . 52188 1 103 . 1 . 1 10 10 PHE CB C 13 38.239 0.000 . 1 . . . . . 10 PHE CB . 52188 1 104 . 1 . 1 10 10 PHE CG C 13 138.795 0.000 . 1 . . . . . 10 PHE CG . 52188 1 105 . 1 . 1 10 10 PHE CD1 C 13 131.112 0.000 . 1 . . . . . 10 PHE CD1 . 52188 1 106 . 1 . 1 10 10 PHE CD2 C 13 131.112 0.000 . 1 . . . . . 10 PHE CD2 . 52188 1 107 . 1 . 1 10 10 PHE CE1 C 13 131.044 0.000 . 1 . . . . . 10 PHE CE1 . 52188 1 108 . 1 . 1 10 10 PHE CE2 C 13 131.044 0.000 . 1 . . . . . 10 PHE CE2 . 52188 1 109 . 1 . 1 10 10 PHE CZ C 13 129.504 0.000 . 1 . . . . . 10 PHE CZ . 52188 1 110 . 1 . 1 11 11 ORD H H 1 7.659 0.000 . 1 . . . . . 11 ORD H . 52188 1 111 . 1 . 1 11 11 ORD HA H 1 4.715 0.005 . 1 . . . . . 11 ORD HA . 52188 1 112 . 1 . 1 11 11 ORD HB2 H 1 1.926 0.000 . 2 . . . . . 11 ORD HB2 . 52188 1 113 . 1 . 1 11 11 ORD HB3 H 1 1.849 0.005 . 2 . . . . . 11 ORD HB3 . 52188 1 114 . 1 . 1 11 11 ORD HG2 H 1 1.590 0.006 . 1 . . . . . 11 ORD HG2 . 52188 1 115 . 1 . 1 11 11 ORD HG3 H 1 1.590 0.006 . 1 . . . . . 11 ORD HG3 . 52188 1 116 . 1 . 1 11 11 ORD HD2 H 1 2.954 0.004 . 1 . . . . . 11 ORD HD2 . 52188 1 117 . 1 . 1 11 11 ORD HD3 H 1 2.954 0.004 . 1 . . . . . 11 ORD HD3 . 52188 1 118 . 1 . 1 11 11 ORD CB C 13 31.794 0.000 . 1 . . . . . 11 ORD CB . 52188 1 119 . 1 . 1 11 11 ORD CG C 13 25.558 0.000 . 1 . . . . . 11 ORD CG . 52188 1 120 . 1 . 1 11 11 ORD CD C 13 41.394 0.000 . 1 . . . . . 11 ORD CD . 52188 1 121 . 1 . 1 12 12 D4P H H 1 8.916 0.006 . 1 . . . . . 12 D4P H . 52188 1 122 . 1 . 1 12 12 D4P H2 H 1 7.221 0.003 . 1 . . . . . 12 D4P H2 . 52188 1 123 . 1 . 1 12 12 D4P H3 H 1 6.675 0.005 . 1 . . . . . 12 D4P H3 . 52188 1 124 . 1 . 1 12 12 D4P H5 H 1 6.675 0.005 . 1 . . . . . 12 D4P H5 . 52188 1 125 . 1 . 1 12 12 D4P H6 H 1 7.221 0.003 . 1 . . . . . 12 D4P H6 . 52188 1 126 . 1 . 1 12 12 D4P HA H 1 6.585 0.005 . 1 . . . . . 12 D4P HA . 52188 1 127 . 1 . 1 12 12 D4P C1 C 13 158.034 0.000 . 1 . . . . . 12 D4P C1 . 52188 1 128 . 1 . 1 12 12 D4P C2 C 13 129.763 0.000 . 1 . . . . . 12 D4P C2 . 52188 1 129 . 1 . 1 12 12 D4P C3 C 13 117.863 0.000 . 1 . . . . . 12 D4P C3 . 52188 1 130 . 1 . 1 12 12 D4P C5 C 13 117.863 0.000 . 1 . . . . . 12 D4P C5 . 52188 1 131 . 1 . 1 12 12 D4P C6 C 13 129.763 0.000 . 1 . . . . . 12 D4P C6 . 52188 1 132 . 1 . 1 12 12 D4P CA C 13 57.853 0.000 . 1 . . . . . 12 D4P CA . 52188 1 133 . 1 . 1 13 13 DTH H H 1 8.879 0.003 . 1 . . . . . 13 DTH H . 52188 1 134 . 1 . 1 13 13 DTH HA H 1 4.811 0.002 . 1 . . . . . 13 DTH HA . 52188 1 135 . 1 . 1 13 13 DTH HB H 1 4.180 0.004 . 1 . . . . . 13 DTH HB . 52188 1 136 . 1 . 1 13 13 DTH HG21 H 1 0.895 0.005 . 1 . . . . . 13 DTH HG21 . 52188 1 137 . 1 . 1 13 13 DTH HG22 H 1 0.895 0.005 . 1 . . . . . 13 DTH HG21 . 52188 1 138 . 1 . 1 13 13 DTH HG23 H 1 0.895 0.005 . 1 . . . . . 13 DTH HG21 . 52188 1 139 . 1 . 1 13 13 DTH CA C 13 59.56 0.000 . 1 . . . . . 13 DTH CA . 52188 1 140 . 1 . 1 13 13 DTH CB C 13 71.004 0.000 . 1 . . . . . 13 DTH CB . 52188 1 141 . 1 . 1 13 13 DTH CG2 C 13 21.203 0.000 . 1 . . . . . 13 DTH CG2 . 52188 1 142 . 1 . 1 14 14 D4P H H 1 8.818 0.006 . 1 . . . . . 14 D4P H . 52188 1 143 . 1 . 1 14 14 D4P H2 H 1 7.192 0.005 . 1 . . . . . 14 D4P H2 . 52188 1 144 . 1 . 1 14 14 D4P H3 H 1 6.790 0.003 . 1 . . . . . 14 D4P H3 . 52188 1 145 . 1 . 1 14 14 D4P H5 H 1 6.790 0.003 . 1 . . . . . 14 D4P H5 . 52188 1 146 . 1 . 1 14 14 D4P H6 H 1 7.192 0.005 . 1 . . . . . 14 D4P H6 . 52188 1 147 . 1 . 1 14 14 D4P HA H 1 5.901 0.004 . 1 . . . . . 14 D4P HA . 52188 1 148 . 1 . 1 14 14 D4P C1 C 13 158.319 0.000 . 1 . . . . . 14 D4P C1 . 52188 1 149 . 1 . 1 14 14 D4P C2 C 13 130.472 0.000 . 1 . . . . . 14 D4P C2 . 52188 1 150 . 1 . 1 14 14 D4P C3 C 13 118.140 0.000 . 1 . . . . . 14 D4P C3 . 52188 1 151 . 1 . 1 14 14 D4P C5 C 13 118.140 0.000 . 1 . . . . . 14 D4P C5 . 52188 1 152 . 1 . 1 14 14 D4P C6 C 13 130.472 0.000 . 1 . . . . . 14 D4P C6 . 52188 1 153 . 1 . 1 14 14 D4P CA C 13 57.541 0.000 . 1 . . . . . 14 D4P CA . 52188 1 154 . 1 . 1 15 15 GLY H H 1 8.155 0.000 . 1 . . . . . 15 GLY H . 52188 1 155 . 1 . 1 15 15 GLY HA2 H 1 3.930 0.000 . 2 . . . . . 15 GLY HA2 . 52188 1 156 . 1 . 1 15 15 GLY HA3 H 1 3.705 0.000 . 2 . . . . . 15 GLY HA3 . 52188 1 157 . 1 . 1 15 15 GLY CA C 13 44.841 0.000 . 1 . . . . . 15 GLY CA . 52188 1 158 . 1 . 1 16 16 LEU H H 1 8.279 0.000 . 1 . . . . . 16 LEU H . 52188 1 159 . 1 . 1 16 16 LEU HA H 1 4.276 0.006 . 1 . . . . . 16 LEU HA . 52188 1 160 . 1 . 1 16 16 LEU HB2 H 1 1.549 0.003 . 1 . . . . . 16 LEU HB2 . 52188 1 161 . 1 . 1 16 16 LEU HB3 H 1 1.549 0.003 . 1 . . . . . 16 LEU HB3 . 52188 1 162 . 1 . 1 16 16 LEU HD11 H 1 0.881 0.006 . 2 . . . . . 16 LEU HD11 . 52188 1 163 . 1 . 1 16 16 LEU HD12 H 1 0.881 0.006 . 2 . . . . . 16 LEU HD11 . 52188 1 164 . 1 . 1 16 16 LEU HD13 H 1 0.881 0.006 . 2 . . . . . 16 LEU HD11 . 52188 1 165 . 1 . 1 16 16 LEU HD21 H 1 0.824 0.006 . 2 . . . . . 16 LEU HD21 . 52188 1 166 . 1 . 1 16 16 LEU HD22 H 1 0.824 0.006 . 2 . . . . . 16 LEU HD21 . 52188 1 167 . 1 . 1 16 16 LEU HD23 H 1 0.824 0.006 . 2 . . . . . 16 LEU HD21 . 52188 1 168 . 1 . 1 16 16 LEU CA C 13 55.030 0.000 . 1 . . . . . 16 LEU CA . 52188 1 169 . 1 . 1 16 16 LEU CB C 13 41.637 0.000 . 1 . . . . . 16 LEU CB . 52188 1 170 . 1 . 1 16 16 LEU CG C 13 26.654 0.000 . 1 . . . . . 16 LEU CG . 52188 1 171 . 1 . 1 16 16 LEU CD1 C 13 24.620 0.000 . 1 . . . . . 16 LEU CD1 . 52188 1 172 . 1 . 1 16 16 LEU CD2 C 13 23.549 0.000 . 1 . . . . . 16 LEU CD2 . 52188 1 173 . 1 . 1 17 17 DAL H H 1 8.715 0.005 . 1 . . . . . 17 DAL H . 52188 1 174 . 1 . 1 17 17 DAL HA H 1 4.337 0.005 . 1 . . . . . 17 DAL HA . 52188 1 175 . 1 . 1 17 17 DAL HB1 H 1 1.310 0.004 . 1 . . . . . 17 DAL HB1 . 52188 1 176 . 1 . 1 17 17 DAL HB2 H 1 1.310 0.004 . 1 . . . . . 17 DAL HB1 . 52188 1 177 . 1 . 1 17 17 DAL HB3 H 1 1.310 0.004 . 1 . . . . . 17 DAL HB1 . 52188 1 178 . 1 . 1 17 17 DAL CA C 13 51.611 0.000 . 1 . . . . . 17 DAL CA . 52188 1 179 . 1 . 1 17 17 DAL CB C 13 18.177 0.000 . 1 . . . . . 17 DAL CB . 52188 1 180 . 1 . 1 18 18 D4P H H 1 7.879 0.005 . 1 . . . . . 18 D4P H . 52188 1 181 . 1 . 1 18 18 D4P H2 H 1 6.870 0.006 . 1 . . . . . 18 D4P H2 . 52188 1 182 . 1 . 1 18 18 D4P H3 H 1 6.671 0.006 . 1 . . . . . 18 D4P H3 . 52188 1 183 . 1 . 1 18 18 D4P H5 H 1 6.671 0.006 . 1 . . . . . 18 D4P H5 . 52188 1 184 . 1 . 1 18 18 D4P H6 H 1 6.870 0.006 . 1 . . . . . 18 D4P H6 . 52188 1 185 . 1 . 1 18 18 D4P HA H 1 5.008 0.004 . 1 . . . . . 18 D4P HA . 52188 1 186 . 1 . 1 18 18 D4P C1 C 13 158.319 0.000 . 1 . . . . . 18 D4P C1 . 52188 1 187 . 1 . 1 18 18 D4P C2 C 13 130.495 0.000 . 1 . . . . . 18 D4P C2 . 52188 1 188 . 1 . 1 18 18 D4P C3 C 13 117.540 0.000 . 1 . . . . . 18 D4P C3 . 52188 1 189 . 1 . 1 18 18 D4P C5 C 13 117.540 0.000 . 1 . . . . . 18 D4P C5 . 52188 1 190 . 1 . 1 18 18 D4P C6 C 13 130.495 0.000 . 1 . . . . . 18 D4P C6 . 52188 1 191 . 1 . 1 18 18 D4P CA C 13 58.965 0.000 . 1 . . . . . 18 D4P CA . 52188 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 52188 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Recorded at 25C' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 4 '1D 1H' . . . 52188 2 5 '2D 1H-1H NOESY' . . . 52188 2 6 '2D 1H-1H TOCSY' . . . 52188 2 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 4 $software_4 . . 52188 2 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 6NA H6C1 H 1 0.812 0.006 . 1 . . . . . 1 6NA H6C1 . 52188 2 2 . 1 . 1 1 1 6NA HAC1 H 1 2.097 0.005 . 1 . . . . . 1 6NA HAC1 . 52188 2 3 . 1 . 1 1 1 6NA HAC2 H 1 2.097 0.005 . 1 . . . . . 1 6NA HAC2 . 52188 2 4 . 1 . 1 1 1 6NA HBC1 H 1 1.443 0.007 . 1 . . . . . 1 6NA HBC1 . 52188 2 5 . 1 . 1 1 1 6NA HBC2 H 1 1.443 0.007 . 1 . . . . . 1 6NA HBC2 . 52188 2 6 . 1 . 1 1 1 6NA HDC1 H 1 1.200 0.007 . 1 . . . . . 1 6NA HDC1 . 52188 2 7 . 1 . 1 1 1 6NA HDC2 H 1 1.200 0.007 . 1 . . . . . 1 6NA HDC2 . 52188 2 8 . 1 . 1 1 1 6NA HGC1 H 1 1.155 0.004 . 1 . . . . . 1 6NA HGC1 . 52188 2 9 . 1 . 1 1 1 6NA HGC2 H 1 1.155 0.004 . 1 . . . . . 1 6NA HGC2 . 52188 2 10 . 1 . 1 2 2 ASN H H 1 8.080 0.000 . 1 . . . . . 2 ASN H . 52188 2 11 . 1 . 1 2 2 ASN HA H 1 4.497 0.000 . 1 . . . . . 2 ASN HA . 52188 2 12 . 1 . 1 2 2 ASN HB2 H 1 2.438 0.000 . 2 . . . . . 2 ASN HB2 . 52188 2 13 . 1 . 1 2 2 ASN HB3 H 1 2.252 0.000 . 2 . . . . . 2 ASN HB3 . 52188 2 14 . 1 . 1 2 2 ASN HD21 H 1 7.149 0.000 . 2 . . . . . 2 ASN HD21 . 52188 2 15 . 1 . 1 2 2 ASN HD22 H 1 6.551 0.000 . 2 . . . . . 2 ASN HD22 . 52188 2 16 . 1 . 1 3 3 DPP H H 1 8.192 0.002 . 1 . . . . . 3 DPP H . 52188 2 17 . 1 . 1 3 3 DPP HA H 1 4.709 0.000 . 1 . . . . . 3 DPP HA . 52188 2 18 . 1 . 1 3 3 DPP HB2 H 1 3.950 0.000 . 2 . . . . . 3 DPP HB2 . 52188 2 19 . 1 . 1 3 3 DPP HB3 H 1 3.250 0.000 . 2 . . . . . 3 DPP HB3 . 52188 2 20 . 1 . 1 3 3 DPP HG1 H 1 7.548 0.000 . 1 . . . . . 3 DPP HG1 . 52188 2 21 . 1 . 1 4 4 DGH H H 1 9.069 0.000 . 1 . . . . . 4 DGH H . 52188 2 22 . 1 . 1 4 4 DGH HA H 1 7.432 0.000 . 1 . . . . . 4 DGH HA . 52188 2 23 . 1 . 1 4 4 DGH HB H 1 5.789 0.000 . 1 . . . . . 4 DGH HB . 52188 2 24 . 1 . 1 4 4 DGH HD H 1 6.921 0.000 . 1 . . . . . 4 DGH HD . 52188 2 25 . 1 . 1 4 4 DGH HC H 1 7.432 0.000 . 1 . . . . . 4 DGH HC . 52188 2 26 . 1 . 1 4 4 DGH HF H 1 6.921 0.000 . 1 . . . . . 4 DGH HF . 52188 2 27 . 1 . 1 5 5 ORD H H 1 8.841 0.003 . 1 . . . . . 5 ORD H . 52188 2 28 . 1 . 1 5 5 ORD HA H 1 4.191 0.000 . 1 . . . . . 5 ORD HA . 52188 2 29 . 1 . 1 5 5 ORD HB2 H 1 1.301 0.000 . 2 . . . . . 5 ORD HB2 . 52188 2 30 . 1 . 1 5 5 ORD HB3 H 1 0.618 0.000 . 2 . . . . . 5 ORD HB3 . 52188 2 31 . 1 . 1 5 5 ORD HG2 H 1 1.317 0.000 . 1 . . . . . 5 ORD HG2 . 52188 2 32 . 1 . 1 5 5 ORD HG3 H 1 1.317 0.000 . 1 . . . . . 5 ORD HG3 . 52188 2 33 . 1 . 1 5 5 ORD HD2 H 1 2.555 0.002 . 1 . . . . . 5 ORD HD2 . 52188 2 34 . 1 . 1 5 5 ORD HD3 H 1 2.555 0.002 . 1 . . . . . 5 ORD HD3 . 52188 2 35 . 1 . 1 6 6 DTH H H 1 7.552 0.003 . 1 . . . . . 6 DTH H . 52188 2 36 . 1 . 1 6 6 DTH HA H 1 4.532 0.000 . 1 . . . . . 6 DTH HA . 52188 2 37 . 1 . 1 6 6 DTH HB H 1 4.057 0.000 . 1 . . . . . 6 DTH HB . 52188 2 38 . 1 . 1 6 6 DTH HG21 H 1 0.998 0.000 . 1 . . . . . 6 DTH HG21 . 52188 2 39 . 1 . 1 6 6 DTH HG22 H 1 0.998 0.000 . 1 . . . . . 6 DTH HG21 . 52188 2 40 . 1 . 1 6 6 DTH HG23 H 1 0.998 0.000 . 1 . . . . . 6 DTH HG21 . 52188 2 41 . 1 . 1 7 7 D4P H H 1 8.919 0.004 . 1 . . . . . 7 D4P H . 52188 2 42 . 1 . 1 7 7 D4P H2 H 1 6.829 0.000 . 1 . . . . . 7 D4P H2 . 52188 2 43 . 1 . 1 7 7 D4P H3 H 1 6.506 0.000 . 1 . . . . . 7 D4P H3 . 52188 2 44 . 1 . 1 7 7 D4P H5 H 1 6.506 0.000 . 1 . . . . . 7 D4P H5 . 52188 2 45 . 1 . 1 7 7 D4P H6 H 1 6.829 0.000 . 1 . . . . . 7 D4P H6 . 52188 2 46 . 1 . 1 7 7 D4P HA H 1 6.573 0.000 . 1 . . . . . 7 D4P HA . 52188 2 47 . 1 . 1 8 8 DGH H H 1 8.890 0.002 . 1 . . . . . 8 DGH H . 52188 2 48 . 1 . 1 8 8 DGH HA H 1 6.797 0.000 . 1 . . . . . 8 DGH HA . 52188 2 49 . 1 . 1 8 8 DGH HB H 1 5.427 0.000 . 1 . . . . . 8 DGH HB . 52188 2 50 . 1 . 1 8 8 DGH HD H 1 6.547 0.000 . 1 . . . . . 8 DGH HD . 52188 2 51 . 1 . 1 8 8 DGH HC H 1 6.797 0.000 . 1 . . . . . 8 DGH HC . 52188 2 52 . 1 . 1 8 8 DGH HF H 1 6.547 0.000 . 1 . . . . . 8 DGH HF . 52188 2 53 . 1 . 1 9 9 THR H H 1 8.468 0.000 . 1 . . . . . 9 THR H . 52188 2 54 . 1 . 1 9 9 THR HA H 1 3.590 0.000 . 1 . . . . . 9 THR HA . 52188 2 55 . 1 . 1 9 9 THR HB H 1 3.797 0.000 . 1 . . . . . 9 THR HB . 52188 2 56 . 1 . 1 9 9 THR HG21 H 1 0.902 0.000 . 1 . . . . . 9 THR HG21 . 52188 2 57 . 1 . 1 9 9 THR HG22 H 1 0.902 0.000 . 1 . . . . . 9 THR HG21 . 52188 2 58 . 1 . 1 9 9 THR HG23 H 1 0.902 0.000 . 1 . . . . . 9 THR HG21 . 52188 2 59 . 1 . 1 10 10 PHE H H 1 7.678 0.001 . 1 . . . . . 10 PHE H . 52188 2 60 . 1 . 1 10 10 PHE HA H 1 4.386 0.000 . 1 . . . . . 10 PHE HA . 52188 2 61 . 1 . 1 10 10 PHE HB2 H 1 2.797 0.000 . 2 . . . . . 10 PHE HB2 . 52188 2 62 . 1 . 1 10 10 PHE HB3 H 1 2.348 0.000 . 2 . . . . . 10 PHE HB3 . 52188 2 63 . 1 . 1 10 10 PHE HD1 H 1 7.059 0.000 . 1 . . . . . 10 PHE HD1 . 52188 2 64 . 1 . 1 10 10 PHE HD2 H 1 7.059 0.000 . 1 . . . . . 10 PHE HD2 . 52188 2 65 . 1 . 1 10 10 PHE HE1 H 1 7.234 0.000 . 1 . . . . . 10 PHE HE1 . 52188 2 66 . 1 . 1 10 10 PHE HE2 H 1 7.234 0.000 . 1 . . . . . 10 PHE HE2 . 52188 2 67 . 1 . 1 10 10 PHE HZ H 1 7.207 0.005 . 1 . . . . . 10 PHE HZ . 52188 2 68 . 1 . 1 11 11 ORD H H 1 7.675 0.000 . 1 . . . . . 11 ORD H . 52188 2 69 . 1 . 1 11 11 ORD HA H 1 4.711 0.004 . 1 . . . . . 11 ORD HA . 52188 2 70 . 1 . 1 11 11 ORD HB2 H 1 1.971 0.000 . 2 . . . . . 11 ORD HB2 . 52188 2 71 . 1 . 1 11 11 ORD HB3 H 1 1.894 0.000 . 2 . . . . . 11 ORD HB3 . 52188 2 72 . 1 . 1 11 11 ORD HG2 H 1 1.609 0.007 . 1 . . . . . 11 ORD HG2 . 52188 2 73 . 1 . 1 11 11 ORD HG3 H 1 1.609 0.007 . 1 . . . . . 11 ORD HG3 . 52188 2 74 . 1 . 1 11 11 ORD HD2 H 1 2.958 0.000 . 1 . . . . . 11 ORD HD2 . 52188 2 75 . 1 . 1 11 11 ORD HD3 H 1 2.958 0.000 . 1 . . . . . 11 ORD HD3 . 52188 2 76 . 1 . 1 12 12 D4P H H 1 9.036 0.000 . 1 . . . . . 12 D4P H . 52188 2 77 . 1 . 1 12 12 D4P H2 H 1 7.212 0.000 . 1 . . . . . 12 D4P H2 . 52188 2 78 . 1 . 1 12 12 D4P H3 H 1 6.646 0.000 . 1 . . . . . 12 D4P H3 . 52188 2 79 . 1 . 1 12 12 D4P H5 H 1 6.646 0.000 . 1 . . . . . 12 D4P H5 . 52188 2 80 . 1 . 1 12 12 D4P H6 H 1 7.212 0.000 . 1 . . . . . 12 D4P H6 . 52188 2 81 . 1 . 1 12 12 D4P HA H 1 6.725 0.000 . 1 . . . . . 12 D4P HA . 52188 2 82 . 1 . 1 13 13 DTH H H 1 9.036 0.001 . 1 . . . . . 13 DTH H . 52188 2 83 . 1 . 1 13 13 DTH HA H 1 4.864 0.000 . 1 . . . . . 13 DTH HA . 52188 2 84 . 1 . 1 13 13 DTH HB H 1 4.215 0.000 . 1 . . . . . 13 DTH HB . 52188 2 85 . 1 . 1 13 13 DTH HG21 H 1 0.904 0.001 . 1 . . . . . 13 DTH HG21 . 52188 2 86 . 1 . 1 13 13 DTH HG22 H 1 0.904 0.001 . 1 . . . . . 13 DTH HG21 . 52188 2 87 . 1 . 1 13 13 DTH HG23 H 1 0.904 0.001 . 1 . . . . . 13 DTH HG21 . 52188 2 88 . 1 . 1 14 14 D4P H H 1 8.946 0.001 . 1 . . . . . 14 D4P H . 52188 2 89 . 1 . 1 14 14 D4P H2 H 1 7.174 0.000 . 1 . . . . . 14 D4P H2 . 52188 2 90 . 1 . 1 14 14 D4P HA H 1 5.940 0.000 . 1 . . . . . 14 D4P HA . 52188 2 91 . 1 . 1 14 14 D4P HD H 1 6.787 0.000 . 1 . . . . . 14 D4P HD . 52188 2 92 . 1 . 1 15 15 GLY H H 1 8.128 0.003 . 1 . . . . . 15 GLY H . 52188 2 93 . 1 . 1 15 15 GLY HA2 H 1 3.898 0.000 . 2 . . . . . 15 GLY HA2 . 52188 2 94 . 1 . 1 15 15 GLY HA3 H 1 3.721 0.000 . 2 . . . . . 15 GLY HA3 . 52188 2 95 . 1 . 1 16 16 LEU H H 1 8.435 0.000 . 1 . . . . . 16 LEU H . 52188 2 96 . 1 . 1 16 16 LEU HA H 1 4.257 0.000 . 1 . . . . . 16 LEU HA . 52188 2 97 . 1 . 1 16 16 LEU HB2 H 1 1.552 0.004 . 1 . . . . . 16 LEU HB2 . 52188 2 98 . 1 . 1 16 16 LEU HB3 H 1 1.552 0.004 . 1 . . . . . 16 LEU HB3 . 52188 2 99 . 1 . 1 16 16 LEU HD11 H 1 0.876 0.005 . 2 . . . . . 16 LEU HD11 . 52188 2 100 . 1 . 1 16 16 LEU HD12 H 1 0.876 0.005 . 2 . . . . . 16 LEU HD11 . 52188 2 101 . 1 . 1 16 16 LEU HD13 H 1 0.876 0.005 . 2 . . . . . 16 LEU HD11 . 52188 2 102 . 1 . 1 16 16 LEU HD21 H 1 0.810 0.000 . 2 . . . . . 16 LEU HD21 . 52188 2 103 . 1 . 1 16 16 LEU HD22 H 1 0.810 0.000 . 2 . . . . . 16 LEU HD21 . 52188 2 104 . 1 . 1 16 16 LEU HD23 H 1 0.810 0.000 . 2 . . . . . 16 LEU HD21 . 52188 2 105 . 1 . 1 17 17 DAL H H 1 8.885 0.002 . 1 . . . . . 17 DAL H . 52188 2 106 . 1 . 1 17 17 DAL HA H 1 4.351 0.000 . 1 . . . . . 17 DAL HA . 52188 2 107 . 1 . 1 17 17 DAL HB1 H 1 1.316 0.000 . 1 . . . . . 17 DAL HB1 . 52188 2 108 . 1 . 1 17 17 DAL HB2 H 1 1.316 0.000 . 1 . . . . . 17 DAL HB1 . 52188 2 109 . 1 . 1 17 17 DAL HB3 H 1 1.316 0.000 . 1 . . . . . 17 DAL HB1 . 52188 2 110 . 1 . 1 18 18 D4P H H 1 7.864 0.000 . 1 . . . . . 18 D4P H . 52188 2 111 . 1 . 1 18 18 D4P H2 H 1 6.780 0.000 . 1 . . . . . 18 D4P H2 . 52188 2 112 . 1 . 1 18 18 D4P H3 H 1 6.631 0.000 . 1 . . . . . 18 D4P H3 . 52188 2 113 . 1 . 1 18 18 D4P H5 H 1 6.631 0.000 . 1 . . . . . 18 D4P H5 . 52188 2 114 . 1 . 1 18 18 D4P H6 H 1 6.780 0.000 . 1 . . . . . 18 D4P H6 . 52188 2 115 . 1 . 1 18 18 D4P HA H 1 4.956 0.000 . 1 . . . . . 18 D4P HA . 52188 2 stop_ save_ ################################### # 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 52188 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'Recorded at 15C' _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 7 '1D 1H' . . . 52188 3 8 '2D 1H-1H NOESY' . . . 52188 3 9 '2D 1H-1H TOCSY' . . . 52188 3 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 4 $software_4 . . 52188 3 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 6NA H6C1 H 1 0.801 0.000 . 1 . . . . . 1 6NA H6C1 . 52188 3 2 . 1 . 1 1 1 6NA HAC1 H 1 2.107 0.000 . 1 . . . . . 1 6NA HAC1 . 52188 3 3 . 1 . 1 1 1 6NA HAC2 H 1 2.107 0.000 . 1 . . . . . 1 6NA HAC2 . 52188 3 4 . 1 . 1 1 1 6NA HBC1 H 1 1.446 0.000 . 1 . . . . . 1 6NA HBC1 . 52188 3 5 . 1 . 1 1 1 6NA HBC2 H 1 1.446 0.000 . 1 . . . . . 1 6NA HBC2 . 52188 3 6 . 1 . 1 1 1 6NA HDC1 H 1 1.184 0.000 . 1 . . . . . 1 6NA HDC1 . 52188 3 7 . 1 . 1 1 1 6NA HDC2 H 1 1.184 0.000 . 1 . . . . . 1 6NA HDC2 . 52188 3 8 . 1 . 1 1 1 6NA HGC1 H 1 1.154 0.000 . 1 . . . . . 1 6NA HGC1 . 52188 3 9 . 1 . 1 1 1 6NA HGC2 H 1 1.154 0.000 . 1 . . . . . 1 6NA HGC2 . 52188 3 10 . 1 . 1 2 2 ASN H H 1 8.155 0.003 . 1 . . . . . 2 ASN H . 52188 3 11 . 1 . 1 2 2 ASN HA H 1 4.494 0.000 . 1 . . . . . 2 ASN HA . 52188 3 12 . 1 . 1 2 2 ASN HB2 H 1 2.410 0.000 . 2 . . . . . 2 ASN HB2 . 52188 3 13 . 1 . 1 2 2 ASN HB3 H 1 2.208 0.000 . 2 . . . . . 2 ASN HB3 . 52188 3 14 . 1 . 1 2 2 ASN HD21 H 1 7.193 0.000 . 2 . . . . . 2 ASN HD21 . 52188 3 15 . 1 . 1 2 2 ASN HD22 H 1 6.604 0.000 . 2 . . . . . 2 ASN HD22 . 52188 3 16 . 1 . 1 3 3 DPP H H 1 8.221 0.000 . 1 . . . . . 3 DPP H . 52188 3 17 . 1 . 1 3 3 DPP HA H 1 4.755 0.005 . 1 . . . . . 3 DPP HA . 52188 3 18 . 1 . 1 3 3 DPP HB2 H 1 3.933 0.000 . 2 . . . . . 3 DPP HB2 . 52188 3 19 . 1 . 1 3 3 DPP HB3 H 1 3.220 0.000 . 2 . . . . . 3 DPP HB3 . 52188 3 20 . 1 . 1 3 3 DPP HG1 H 1 7.589 0.000 . 1 . . . . . 3 DPP HG1 . 52188 3 21 . 1 . 1 4 4 DGH H H 1 9.141 0.000 . 1 . . . . . 4 DGH H . 52188 3 22 . 1 . 1 4 4 DGH HA H 1 7.455 0.004 . 1 . . . . . 4 DGH HA . 52188 3 23 . 1 . 1 4 4 DGH HB H 1 5.828 0.000 . 1 . . . . . 4 DGH HB . 52188 3 24 . 1 . 1 4 4 DGH HD H 1 6.925 0.001 . 1 . . . . . 4 DGH HD . 52188 3 25 . 1 . 1 4 4 DGH HE H 1 9.952 0.002 . 1 . . . . . 4 DGH HE . 52188 3 26 . 1 . 1 4 4 DGH HC H 1 7.455 0.004 . 1 . . . . . 4 DGH HC . 52188 3 27 . 1 . 1 4 4 DGH HF H 1 6.925 0.001 . 1 . . . . . 4 DGH HF . 52188 3 28 . 1 . 1 5 5 ORD H H 1 8.909 0.000 . 1 . . . . . 5 ORD H . 52188 3 29 . 1 . 1 5 5 ORD HA H 1 4.122 0.000 . 1 . . . . . 5 ORD HA . 52188 3 30 . 1 . 1 5 5 ORD HB2 H 1 1.215 0.000 . 2 . . . . . 5 ORD HB2 . 52188 3 31 . 1 . 1 5 5 ORD HB3 H 1 0.423 0.005 . 2 . . . . . 5 ORD HB3 . 52188 3 32 . 1 . 1 5 5 ORD HG2 H 1 1.300 0.008 . 1 . . . . . 5 ORD HG2 . 52188 3 33 . 1 . 1 5 5 ORD HG3 H 1 1.300 0.008 . 1 . . . . . 5 ORD HG3 . 52188 3 34 . 1 . 1 5 5 ORD HD2 H 1 2.525 0.002 . 1 . . . . . 5 ORD HD2 . 52188 3 35 . 1 . 1 5 5 ORD HD3 H 1 2.525 0.002 . 1 . . . . . 5 ORD HD3 . 52188 3 36 . 1 . 1 6 6 DTH H H 1 7.458 0.000 . 1 . . . . . 6 DTH H . 52188 3 37 . 1 . 1 6 6 DTH HA H 1 4.531 0.000 . 1 . . . . . 6 DTH HA . 52188 3 38 . 1 . 1 6 6 DTH HB H 1 4.053 0.000 . 1 . . . . . 6 DTH HB . 52188 3 39 . 1 . 1 6 6 DTH HG21 H 1 0.984 0.000 . 1 . . . . . 6 DTH HG21 . 52188 3 40 . 1 . 1 6 6 DTH HG22 H 1 0.984 0.000 . 1 . . . . . 6 DTH HG21 . 52188 3 41 . 1 . 1 6 6 DTH HG23 H 1 0.984 0.000 . 1 . . . . . 6 DTH HG21 . 52188 3 42 . 1 . 1 7 7 D4P H H 1 9.010 0.001 . 1 . . . . . 7 D4P H . 52188 3 43 . 1 . 1 7 7 D4P H2 H 1 6.784 0.001 . 1 . . . . . 7 D4P H2 . 52188 3 44 . 1 . 1 7 7 D4P H3 H 1 6.474 0.002 . 1 . . . . . 7 D4P H3 . 52188 3 45 . 1 . 1 7 7 D4P H5 H 1 6.474 0.002 . 1 . . . . . 7 D4P H5 . 52188 3 46 . 1 . 1 7 7 D4P H6 H 1 6.784 0.001 . 1 . . . . . 7 D4P H6 . 52188 3 47 . 1 . 1 7 7 D4P HA H 1 6.645 0.000 . 1 . . . . . 7 D4P HA . 52188 3 48 . 1 . 1 8 8 DGH H H 1 8.960 0.000 . 1 . . . . . 8 DGH H . 52188 3 49 . 1 . 1 8 8 DGH HA H 1 6.774 0.000 . 1 . . . . . 8 DGH HA . 52188 3 50 . 1 . 1 8 8 DGH HB H 1 5.423 0.004 . 1 . . . . . 8 DGH HB . 52188 3 51 . 1 . 1 8 8 DGH HD H 1 6.515 0.000 . 1 . . . . . 8 DGH HD . 52188 3 52 . 1 . 1 8 8 DGH HC H 1 6.774 0.000 . 1 . . . . . 8 DGH HC . 52188 3 53 . 1 . 1 8 8 DGH HF H 1 6.515 0.000 . 1 . . . . . 8 DGH HF . 52188 3 54 . 1 . 1 9 9 THR H H 1 8.507 0.000 . 1 . . . . . 9 THR H . 52188 3 55 . 1 . 1 9 9 THR HA H 1 3.543 0.003 . 1 . . . . . 9 THR HA . 52188 3 56 . 1 . 1 9 9 THR HB H 1 3.769 0.000 . 1 . . . . . 9 THR HB . 52188 3 57 . 1 . 1 9 9 THR HG21 H 1 0.882 0.000 . 1 . . . . . 9 THR HG21 . 52188 3 58 . 1 . 1 9 9 THR HG22 H 1 0.882 0.000 . 1 . . . . . 9 THR HG21 . 52188 3 59 . 1 . 1 9 9 THR HG23 H 1 0.882 0.000 . 1 . . . . . 9 THR HG21 . 52188 3 60 . 1 . 1 10 10 PHE H H 1 7.718 0.002 . 1 . . . . . 10 PHE H . 52188 3 61 . 1 . 1 10 10 PHE HA H 1 4.377 0.000 . 1 . . . . . 10 PHE HA . 52188 3 62 . 1 . 1 10 10 PHE HB2 H 1 2.790 0.000 . 2 . . . . . 10 PHE HB2 . 52188 3 63 . 1 . 1 10 10 PHE HB3 H 1 2.263 0.000 . 2 . . . . . 10 PHE HB3 . 52188 3 64 . 1 . 1 10 10 PHE HD1 H 1 7.049 0.001 . 1 . . . . . 10 PHE HD1 . 52188 3 65 . 1 . 1 10 10 PHE HD2 H 1 7.049 0.001 . 1 . . . . . 10 PHE HD2 . 52188 3 66 . 1 . 1 10 10 PHE HE1 H 1 7.249 0.003 . 1 . . . . . 10 PHE HE1 . 52188 3 67 . 1 . 1 10 10 PHE HE2 H 1 7.249 0.003 . 1 . . . . . 10 PHE HE2 . 52188 3 68 . 1 . 1 10 10 PHE HZ H 1 7.212 0.001 . 1 . . . . . 10 PHE HZ . 52188 3 69 . 1 . 1 11 11 ORD H H 1 7.676 0.000 . 1 . . . . . 11 ORD H . 52188 3 70 . 1 . 1 11 11 ORD HA H 1 4.784 0.000 . 1 . . . . . 11 ORD HA . 52188 3 71 . 1 . 1 11 11 ORD HB2 H 1 1.977 0.000 . 1 . . . . . 11 ORD HB2 . 52188 3 72 . 1 . 1 11 11 ORD HB3 H 1 1.917 0.000 . 1 . . . . . 11 ORD HB3 . 52188 3 73 . 1 . 1 11 11 ORD HG2 H 1 1.620 0.001 . 1 . . . . . 11 ORD HG2 . 52188 3 74 . 1 . 1 11 11 ORD HG3 H 1 1.620 0.001 . 1 . . . . . 11 ORD HG3 . 52188 3 75 . 1 . 1 11 11 ORD HD2 H 1 2.947 0.001 . 1 . . . . . 11 ORD HD2 . 52188 3 76 . 1 . 1 11 11 ORD HD3 H 1 2.947 0.001 . 1 . . . . . 11 ORD HD3 . 52188 3 77 . 1 . 1 12 12 D4P H H 1 9.119 0.000 . 1 . . . . . 12 D4P H . 52188 3 78 . 1 . 1 12 12 D4P H2 H 1 7.208 0.003 . 1 . . . . . 12 D4P H2 . 52188 3 79 . 1 . 1 12 12 D4P H3 H 1 6.621 0.001 . 1 . . . . . 12 D4P H3 . 52188 3 80 . 1 . 1 12 12 D4P H5 H 1 6.621 0.001 . 1 . . . . . 12 D4P H5 . 52188 3 81 . 1 . 1 12 12 D4P H6 H 1 7.208 0.003 . 1 . . . . . 12 D4P H6 . 52188 3 82 . 1 . 1 12 12 D4P HA H 1 6.818 0.000 . 1 . . . . . 12 D4P HA . 52188 3 83 . 1 . 1 13 13 DTH H H 1 9.101 0.001 . 1 . . . . . 13 DTH H . 52188 3 84 . 1 . 1 13 13 DTH HA H 1 4.893 0.000 . 1 . . . . . 13 DTH HA . 52188 3 85 . 1 . 1 13 13 DTH HB H 1 4.230 0.002 . 1 . . . . . 13 DTH HB . 52188 3 86 . 1 . 1 13 13 DTH HG21 H 1 0.904 0.001 . 1 . . . . . 13 DTH HG21 . 52188 3 87 . 1 . 1 13 13 DTH HG22 H 1 0.904 0.001 . 1 . . . . . 13 DTH HG21 . 52188 3 88 . 1 . 1 13 13 DTH HG23 H 1 0.904 0.001 . 1 . . . . . 13 DTH HG21 . 52188 3 89 . 1 . 1 14 14 D4P H H 1 9.039 0.000 . 1 . . . . . 14 D4P H . 52188 3 90 . 1 . 1 14 14 D4P H2 H 1 7.163 0.002 . 1 . . . . . 14 D4P H2 . 52188 3 91 . 1 . 1 14 14 D4P H3 H 1 6.775 0.002 . 1 . . . . . 14 D4P H3 . 52188 3 92 . 1 . 1 14 14 D4P H5 H 1 6.775 0.002 . 1 . . . . . 14 D4P H5 . 52188 3 93 . 1 . 1 14 14 D4P H6 H 1 7.163 0.002 . 1 . . . . . 14 D4P H6 . 52188 3 94 . 1 . 1 14 14 D4P HA H 1 5.969 0.001 . 1 . . . . . 14 D4P HA . 52188 3 95 . 1 . 1 15 15 GLY H H 1 8.145 0.001 . 1 . . . . . 15 GLY H . 52188 3 96 . 1 . 1 15 15 GLY HA2 H 1 3.890 0.003 . 2 . . . . . 15 GLY HA2 . 52188 3 97 . 1 . 1 15 15 GLY HA3 H 1 3.753 0.004 . 2 . . . . . 15 GLY HA3 . 52188 3 98 . 1 . 1 16 16 LEU H H 1 8.517 0.000 . 1 . . . . . 16 LEU H . 52188 3 99 . 1 . 1 16 16 LEU HA H 1 4.253 0.000 . 1 . . . . . 16 LEU HA . 52188 3 100 . 1 . 1 16 16 LEU HB2 H 1 1.569 0.000 . 1 . . . . . 16 LEU HB2 . 52188 3 101 . 1 . 1 16 16 LEU HB3 H 1 1.569 0.000 . 1 . . . . . 16 LEU HB3 . 52188 3 102 . 1 . 1 16 16 LEU HG H 1 1.527 0.000 . 1 . . . . . 16 LEU HG . 52188 3 103 . 1 . 1 16 16 LEU HD11 H 1 0.872 0.000 . 2 . . . . . 16 LEU HD11 . 52188 3 104 . 1 . 1 16 16 LEU HD12 H 1 0.872 0.000 . 2 . . . . . 16 LEU HD11 . 52188 3 105 . 1 . 1 16 16 LEU HD13 H 1 0.872 0.000 . 2 . . . . . 16 LEU HD11 . 52188 3 106 . 1 . 1 16 16 LEU HD21 H 1 0.803 0.008 . 2 . . . . . 16 LEU HD21 . 52188 3 107 . 1 . 1 16 16 LEU HD22 H 1 0.803 0.008 . 2 . . . . . 16 LEU HD21 . 52188 3 108 . 1 . 1 16 16 LEU HD23 H 1 0.803 0.008 . 2 . . . . . 16 LEU HD21 . 52188 3 109 . 1 . 1 17 17 DAL H H 1 8.967 0.001 . 1 . . . . . 17 DAL H . 52188 3 110 . 1 . 1 17 17 DAL HA H 1 4.363 0.000 . 1 . . . . . 17 DAL HA . 52188 3 111 . 1 . 1 17 17 DAL HB1 H 1 1.304 0.000 . 1 . . . . . 17 DAL HB1 . 52188 3 112 . 1 . 1 17 17 DAL HB2 H 1 1.304 0.000 . 1 . . . . . 17 DAL HB1 . 52188 3 113 . 1 . 1 17 17 DAL HB3 H 1 1.304 0.000 . 1 . . . . . 17 DAL HB1 . 52188 3 114 . 1 . 1 18 18 D4P H H 1 7.899 0.000 . 1 . . . . . 18 D4P H . 52188 3 115 . 1 . 1 18 18 D4P H2 H 1 6.767 0.000 . 1 . . . . . 18 D4P H2 . 52188 3 116 . 1 . 1 18 18 D4P H3 H 1 6.608 0.000 . 1 . . . . . 18 D4P H3 . 52188 3 117 . 1 . 1 18 18 D4P H5 H 1 6.608 0.000 . 1 . . . . . 18 D4P H5 . 52188 3 118 . 1 . 1 18 18 D4P H6 H 1 6.767 0.000 . 1 . . . . . 18 D4P H6 . 52188 3 119 . 1 . 1 18 18 D4P HA H 1 4.943 0.002 . 1 . . . . . 18 D4P HA . 52188 3 stop_ save_