################################### # 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 30913 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 '1H-1H TOCSY' . . . 30913 1 2 '1H-1H NOESY' . . . 30913 1 3 '1H-15N HSQC' . . . 30913 1 4 '1H-13C HSQC' . . . 30913 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 GLY HA2 H 1 3.877 0.000 . . . . . A A 1 GLY HA2 . 30913 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.877 0.000 . . . . . A A 1 GLY HA3 . 30913 1 3 . 1 . 1 1 1 GLY CA C 13 43.516 0.000 . . . . . A A 1 GLY CA . 30913 1 4 . 1 . 1 2 2 CYS HA H 1 4.682 0.001 . . . . . A A 2 CYS HA . 30913 1 5 . 1 . 1 2 2 CYS HB2 H 1 3.261 0.000 . . . . . A A 2 CYS HB2 . 30913 1 6 . 1 . 1 2 2 CYS HB3 H 1 3.164 0.011 . . . . . A A 2 CYS HB3 . 30913 1 7 . 1 . 1 2 2 CYS CA C 13 57.100 0.000 . . . . . A A 2 CYS CA . 30913 1 8 . 1 . 1 2 2 CYS CB C 13 41.841 0.000 . . . . . A A 2 CYS CB . 30913 1 9 . 1 . 1 3 3 CYS H H 1 8.662 0.001 . . . . . A A 3 CYS H . 30913 1 10 . 1 . 1 3 3 CYS HA H 1 4.526 0.002 . . . . . A A 3 CYS HA . 30913 1 11 . 1 . 1 3 3 CYS HB2 H 1 3.259 0.011 . . . . . A A 3 CYS HB2 . 30913 1 12 . 1 . 1 3 3 CYS HB3 H 1 3.005 0.012 . . . . . A A 3 CYS HB3 . 30913 1 13 . 1 . 1 3 3 CYS CA C 13 58.234 0.000 . . . . . A A 3 CYS CA . 30913 1 14 . 1 . 1 3 3 CYS CB C 13 39.101 0.000 . . . . . A A 3 CYS CB . 30913 1 15 . 1 . 1 3 3 CYS N N 15 115.786 0.000 . . . . . A A 3 CYS N . 30913 1 16 . 1 . 1 4 4 SER H H 1 8.203 0.001 . . . . . A A 4 SER H . 30913 1 17 . 1 . 1 4 4 SER HA H 1 4.391 0.002 . . . . . A A 4 SER HA . 30913 1 18 . 1 . 1 4 4 SER HB2 H 1 4.003 0.000 . . . . . A A 4 SER HB2 . 30913 1 19 . 1 . 1 4 4 SER HB3 H 1 3.912 0.000 . . . . . A A 4 SER HB3 . 30913 1 20 . 1 . 1 4 4 SER CA C 13 58.852 0.000 . . . . . A A 4 SER CA . 30913 1 21 . 1 . 1 4 4 SER CB C 13 63.252 0.000 . . . . . A A 4 SER CB . 30913 1 22 . 1 . 1 4 4 SER N N 15 113.875 0.000 . . . . . A A 4 SER N . 30913 1 23 . 1 . 1 5 5 ASP H H 1 7.836 0.002 . . . . . A A 5 ASP H . 30913 1 24 . 1 . 1 5 5 ASP HA H 1 5.064 0.003 . . . . . A A 5 ASP HA . 30913 1 25 . 1 . 1 5 5 ASP HB2 H 1 3.039 0.011 . . . . . A A 5 ASP HB2 . 30913 1 26 . 1 . 1 5 5 ASP HB3 H 1 2.616 0.011 . . . . . A A 5 ASP HB3 . 30913 1 27 . 1 . 1 5 5 ASP CA C 13 50.962 0.000 . . . . . A A 5 ASP CA . 30913 1 28 . 1 . 1 5 5 ASP CB C 13 43.198 0.000 . . . . . A A 5 ASP CB . 30913 1 29 . 1 . 1 5 5 ASP N N 15 123.608 0.000 . . . . . A A 5 ASP N . 30913 1 30 . 1 . 1 6 6 PRO HA H 1 4.390 0.002 . . . . . A A 6 PRO HA . 30913 1 31 . 1 . 1 6 6 PRO HB2 H 1 2.389 0.009 . . . . . A A 6 PRO HB2 . 30913 1 32 . 1 . 1 6 6 PRO HB3 H 1 1.974 0.010 . . . . . A A 6 PRO HB3 . 30913 1 33 . 1 . 1 6 6 PRO HG2 H 1 2.058 0.003 . . . . . A A 6 PRO HG2 . 30913 1 34 . 1 . 1 6 6 PRO HG3 H 1 2.058 0.003 . . . . . A A 6 PRO HG3 . 30913 1 35 . 1 . 1 6 6 PRO HD2 H 1 3.934 0.013 . . . . . A A 6 PRO HD2 . 30913 1 36 . 1 . 1 6 6 PRO HD3 H 1 3.934 0.013 . . . . . A A 6 PRO HD3 . 30913 1 37 . 1 . 1 6 6 PRO CA C 13 64.595 0.000 . . . . . A A 6 PRO CA . 30913 1 38 . 1 . 1 6 6 PRO CB C 13 32.284 0.000 . . . . . A A 6 PRO CB . 30913 1 39 . 1 . 1 6 6 PRO CG C 13 27.230 0.000 . . . . . A A 6 PRO CG . 30913 1 40 . 1 . 1 6 6 PRO CD C 13 51.174 0.000 . . . . . A A 6 PRO CD . 30913 1 41 . 1 . 1 7 7 ARG H H 1 8.346 0.002 . . . . . A A 7 ARG H . 30913 1 42 . 1 . 1 7 7 ARG HA H 1 4.169 0.004 . . . . . A A 7 ARG HA . 30913 1 43 . 1 . 1 7 7 ARG HB2 H 1 1.824 0.012 . . . . . A A 7 ARG HB2 . 30913 1 44 . 1 . 1 7 7 ARG HB3 H 1 1.725 0.010 . . . . . A A 7 ARG HB3 . 30913 1 45 . 1 . 1 7 7 ARG HG2 H 1 1.620 0.012 . . . . . A A 7 ARG HG2 . 30913 1 46 . 1 . 1 7 7 ARG HG3 H 1 1.620 0.012 . . . . . A A 7 ARG HG3 . 30913 1 47 . 1 . 1 7 7 ARG HD2 H 1 3.181 0.024 . . . . . A A 7 ARG HD2 . 30913 1 48 . 1 . 1 7 7 ARG HD3 H 1 3.120 0.007 . . . . . A A 7 ARG HD3 . 30913 1 49 . 1 . 1 7 7 ARG HE H 1 7.492 0.002 . . . . . A A 7 ARG HE . 30913 1 50 . 1 . 1 7 7 ARG CA C 13 57.028 0.000 . . . . . A A 7 ARG CA . 30913 1 51 . 1 . 1 7 7 ARG CB C 13 29.709 0.000 . . . . . A A 7 ARG CB . 30913 1 52 . 1 . 1 7 7 ARG CG C 13 27.124 0.000 . . . . . A A 7 ARG CG . 30913 1 53 . 1 . 1 7 7 ARG CD C 13 43.180 0.000 . . . . . A A 7 ARG CD . 30913 1 54 . 1 . 1 7 7 ARG N N 15 116.638 0.000 . . . . . A A 7 ARG N . 30913 1 55 . 1 . 1 7 7 ARG NE N 15 84.805 0.000 . . . . . A A 7 ARG NE . 30913 1 56 . 1 . 1 8 8 CYS H H 1 7.963 0.006 . . . . . A A 8 CYS H . 30913 1 57 . 1 . 1 8 8 CYS HA H 1 4.419 0.004 . . . . . A A 8 CYS HA . 30913 1 58 . 1 . 1 8 8 CYS HB2 H 1 3.603 0.013 . . . . . A A 8 CYS HB2 . 30913 1 59 . 1 . 1 8 8 CYS HB3 H 1 3.312 0.012 . . . . . A A 8 CYS HB3 . 30913 1 60 . 1 . 1 8 8 CYS CA C 13 57.607 0.000 . . . . . A A 8 CYS CA . 30913 1 61 . 1 . 1 8 8 CYS CB C 13 41.689 0.000 . . . . . A A 8 CYS CB . 30913 1 62 . 1 . 1 8 8 CYS N N 15 119.046 0.000 . . . . . A A 8 CYS N . 30913 1 63 . 1 . 1 9 9 ASN H H 1 8.549 0.001 . . . . . A A 9 ASN H . 30913 1 64 . 1 . 1 9 9 ASN HA H 1 4.541 0.002 . . . . . A A 9 ASN HA . 30913 1 65 . 1 . 1 9 9 ASN HB2 H 1 2.878 0.011 . . . . . A A 9 ASN HB2 . 30913 1 66 . 1 . 1 9 9 ASN HB3 H 1 2.878 0.011 . . . . . A A 9 ASN HB3 . 30913 1 67 . 1 . 1 9 9 ASN HD21 H 1 7.565 0.003 . . . . . A A 9 ASN HD21 . 30913 1 68 . 1 . 1 9 9 ASN HD22 H 1 6.886 0.005 . . . . . A A 9 ASN HD22 . 30913 1 69 . 1 . 1 9 9 ASN CA C 13 54.467 0.000 . . . . . A A 9 ASN CA . 30913 1 70 . 1 . 1 9 9 ASN CB C 13 38.773 0.000 . . . . . A A 9 ASN CB . 30913 1 71 . 1 . 1 9 9 ASN N N 15 121.656 0.000 . . . . . A A 9 ASN N . 30913 1 72 . 1 . 1 9 9 ASN ND2 N 15 112.320 0.000 . . . . . A A 9 ASN ND2 . 30913 1 73 . 1 . 1 10 10 MET H H 1 8.000 0.001 . . . . . A A 10 MET H . 30913 1 74 . 1 . 1 10 10 MET HA H 1 4.271 0.002 . . . . . A A 10 MET HA . 30913 1 75 . 1 . 1 10 10 MET HB2 H 1 2.044 0.019 . . . . . A A 10 MET HB2 . 30913 1 76 . 1 . 1 10 10 MET HB3 H 1 2.053 0.021 . . . . . A A 10 MET HB3 . 30913 1 77 . 1 . 1 10 10 MET HG2 H 1 2.528 0.014 . . . . . A A 10 MET HG2 . 30913 1 78 . 1 . 1 10 10 MET HG3 H 1 2.528 0.014 . . . . . A A 10 MET HG3 . 30913 1 79 . 1 . 1 10 10 MET HE1 H 1 2.032 0.000 . . . . . A A 10 MET HE1 . 30913 1 80 . 1 . 1 10 10 MET HE2 H 1 2.032 0.000 . . . . . A A 10 MET HE2 . 30913 1 81 . 1 . 1 10 10 MET HE3 H 1 2.032 0.000 . . . . . A A 10 MET HE3 . 30913 1 82 . 1 . 1 10 10 MET CA C 13 56.822 0.000 . . . . . A A 10 MET CA . 30913 1 83 . 1 . 1 10 10 MET CB C 13 32.341 0.000 . . . . . A A 10 MET CB . 30913 1 84 . 1 . 1 10 10 MET CG C 13 31.814 0.000 . . . . . A A 10 MET CG . 30913 1 85 . 1 . 1 10 10 MET CE C 13 16.859 0.000 . . . . . A A 10 MET CE . 30913 1 86 . 1 . 1 10 10 MET N N 15 118.471 0.000 . . . . . A A 10 MET N . 30913 1 87 . 1 . 1 11 11 ASN H H 1 8.088 0.002 . . . . . A A 11 ASN H . 30913 1 88 . 1 . 1 11 11 ASN HA H 1 4.652 0.004 . . . . . A A 11 ASN HA . 30913 1 89 . 1 . 1 11 11 ASN HB2 H 1 2.883 0.016 . . . . . A A 11 ASN HB2 . 30913 1 90 . 1 . 1 11 11 ASN HB3 H 1 2.755 0.013 . . . . . A A 11 ASN HB3 . 30913 1 91 . 1 . 1 11 11 ASN HD21 H 1 7.524 0.001 . . . . . A A 11 ASN HD21 . 30913 1 92 . 1 . 1 11 11 ASN HD22 H 1 6.846 0.002 . . . . . A A 11 ASN HD22 . 30913 1 93 . 1 . 1 11 11 ASN CA C 13 53.663 0.000 . . . . . A A 11 ASN CA . 30913 1 94 . 1 . 1 11 11 ASN CB C 13 38.787 0.000 . . . . . A A 11 ASN CB . 30913 1 95 . 1 . 1 11 11 ASN N N 15 116.952 0.000 . . . . . A A 11 ASN N . 30913 1 96 . 1 . 1 11 11 ASN ND2 N 15 112.414 0.000 . . . . . A A 11 ASN ND2 . 30913 1 97 . 1 . 1 12 12 ASN H H 1 7.874 0.016 . . . . . A A 12 ASN H . 30913 1 98 . 1 . 1 12 12 ASN HA H 1 5.011 0.005 . . . . . A A 12 ASN HA . 30913 1 99 . 1 . 1 12 12 ASN HB2 H 1 2.776 0.015 . . . . . A A 12 ASN HB2 . 30913 1 100 . 1 . 1 12 12 ASN HB3 H 1 2.690 0.010 . . . . . A A 12 ASN HB3 . 30913 1 101 . 1 . 1 12 12 ASN HD21 H 1 7.636 0.024 . . . . . A A 12 ASN HD21 . 30913 1 102 . 1 . 1 12 12 ASN HD22 H 1 6.966 0.011 . . . . . A A 12 ASN HD22 . 30913 1 103 . 1 . 1 12 12 ASN CA C 13 51.593 0.000 . . . . . A A 12 ASN CA . 30913 1 104 . 1 . 1 12 12 ASN CB C 13 39.469 0.000 . . . . . A A 12 ASN CB . 30913 1 105 . 1 . 1 12 12 ASN N N 15 118.432 0.000 . . . . . A A 12 ASN N . 30913 1 106 . 1 . 1 12 12 ASN ND2 N 15 113.872 0.000 . . . . . A A 12 ASN ND2 . 30913 1 107 . 1 . 1 13 13 PRO HA H 1 4.448 0.003 . . . . . A A 13 PRO HA . 30913 1 108 . 1 . 1 13 13 PRO HB2 H 1 2.236 0.019 . . . . . A A 13 PRO HB2 . 30913 1 109 . 1 . 1 13 13 PRO HB3 H 1 1.938 0.010 . . . . . A A 13 PRO HB3 . 30913 1 110 . 1 . 1 13 13 PRO HG2 H 1 1.985 0.010 . . . . . A A 13 PRO HG2 . 30913 1 111 . 1 . 1 13 13 PRO HG3 H 1 1.989 0.015 . . . . . A A 13 PRO HG3 . 30913 1 112 . 1 . 1 13 13 PRO HD2 H 1 3.677 0.017 . . . . . A A 13 PRO HD2 . 30913 1 113 . 1 . 1 13 13 PRO HD3 H 1 3.596 0.010 . . . . . A A 13 PRO HD3 . 30913 1 114 . 1 . 1 13 13 PRO CA C 13 64.269 0.000 . . . . . A A 13 PRO CA . 30913 1 115 . 1 . 1 13 13 PRO CB C 13 31.911 0.000 . . . . . A A 13 PRO CB . 30913 1 116 . 1 . 1 13 13 PRO CG C 13 27.103 0.000 . . . . . A A 13 PRO CG . 30913 1 117 . 1 . 1 13 13 PRO CD C 13 50.610 0.000 . . . . . A A 13 PRO CD . 30913 1 118 . 1 . 1 14 14 ASP H H 1 8.315 0.001 . . . . . A A 14 ASP H . 30913 1 119 . 1 . 1 14 14 ASP HA H 1 4.491 0.003 . . . . . A A 14 ASP HA . 30913 1 120 . 1 . 1 14 14 ASP HB2 H 1 2.536 0.013 . . . . . A A 14 ASP HB2 . 30913 1 121 . 1 . 1 14 14 ASP HB3 H 1 2.477 0.015 . . . . . A A 14 ASP HB3 . 30913 1 122 . 1 . 1 14 14 ASP CA C 13 54.828 0.000 . . . . . A A 14 ASP CA . 30913 1 123 . 1 . 1 14 14 ASP CB C 13 40.638 0.000 . . . . . A A 14 ASP CB . 30913 1 124 . 1 . 1 14 14 ASP N N 15 118.340 0.000 . . . . . A A 14 ASP N . 30913 1 125 . 1 . 1 15 15 TYR H H 1 7.773 0.003 . . . . . A A 15 TYR H . 30913 1 126 . 1 . 1 15 15 TYR HA H 1 4.538 0.001 . . . . . A A 15 TYR HA . 30913 1 127 . 1 . 1 15 15 TYR HB2 H 1 3.104 0.010 . . . . . A A 15 TYR HB2 . 30913 1 128 . 1 . 1 15 15 TYR HB3 H 1 2.939 0.015 . . . . . A A 15 TYR HB3 . 30913 1 129 . 1 . 1 15 15 TYR HD1 H 1 7.080 0.015 . . . . . A A 15 TYR HD1 . 30913 1 130 . 1 . 1 15 15 TYR HD2 H 1 7.080 0.015 . . . . . A A 15 TYR HD2 . 30913 1 131 . 1 . 1 15 15 TYR HE1 H 1 6.804 0.008 . . . . . A A 15 TYR HE1 . 30913 1 132 . 1 . 1 15 15 TYR HE2 H 1 6.804 0.008 . . . . . A A 15 TYR HE2 . 30913 1 133 . 1 . 1 15 15 TYR CA C 13 57.174 0.000 . . . . . A A 15 TYR CA . 30913 1 134 . 1 . 1 15 15 TYR CB C 13 39.342 0.000 . . . . . A A 15 TYR CB . 30913 1 135 . 1 . 1 15 15 TYR CD1 C 13 133.117 0.000 . . . . . A A 15 TYR CD1 . 30913 1 136 . 1 . 1 15 15 TYR CE1 C 13 118.261 0.000 . . . . . A A 15 TYR CE1 . 30913 1 137 . 1 . 1 15 15 TYR N N 15 118.528 0.000 . . . . . A A 15 TYR N . 30913 1 138 . 1 . 1 16 16 CYS H H 1 7.771 0.001 . . . . . A A 16 CYS H . 30913 1 139 . 1 . 1 16 16 CYS HA H 1 4.550 0.012 . . . . . A A 16 CYS HA . 30913 1 140 . 1 . 1 16 16 CYS HB2 H 1 3.287 0.009 . . . . . A A 16 CYS HB2 . 30913 1 141 . 1 . 1 16 16 CYS HB3 H 1 2.866 0.008 . . . . . A A 16 CYS HB3 . 30913 1 142 . 1 . 1 16 16 CYS CA C 13 56.213 0.000 . . . . . A A 16 CYS CA . 30913 1 143 . 1 . 1 16 16 CYS CB C 13 42.330 0.000 . . . . . A A 16 CYS CB . 30913 1 stop_ save_