################################### # 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19602 _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 'Metal binding domain 1-16 of human amyloid beta-peptide, H6R mutant, free peptide' _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' 1 $sample_1 . 19602 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . 19602 1 3 '2D DQF-COSY' 1 $sample_1 . 19602 1 4 '2D 1H-15N HSQC' 1 $sample_1 . 19602 1 5 '2D 1H-13C HSQC' 1 $sample_1 . 19602 1 6 '2D 1H-1H NOESY' 2 $sample_2 . 19602 1 7 '2D 1H-1H TOCSY' 2 $sample_2 . 19602 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 1 1 ACE CH3 C 13 24.400 0.020 . 1 . . . B 0 ACE CH3 . 19602 1 2 . 1 1 1 1 ACE H1 H 1 2.037 0.003 . 2 . . . B 0 ACE H1 . 19602 1 3 . 1 1 1 1 ACE H2 H 1 2.037 0.003 . 2 . . . B 0 ACE H2 . 19602 1 4 . 1 1 1 1 ACE H3 H 1 2.037 0.003 . 2 . . . B 0 ACE H3 . 19602 1 5 . 1 1 2 2 ASP H H 1 8.370 0.005 . 1 . . . B 1 ASP H . 19602 1 6 . 1 1 2 2 ASP HA H 1 4.549 0.006 . 1 . . . B 1 ASP HA . 19602 1 7 . 1 1 2 2 ASP HB2 H 1 2.700 0.006 . 2 . . . B 1 ASP HB2 . 19602 1 8 . 1 1 2 2 ASP HB3 H 1 2.633 0.002 . 2 . . . B 1 ASP HB3 . 19602 1 9 . 1 1 2 2 ASP CA C 13 54.579 0.020 . 1 . . . B 1 ASP CA . 19602 1 10 . 1 1 2 2 ASP CB C 13 41.276 0.008 . 1 . . . B 1 ASP CB . 19602 1 11 . 1 1 2 2 ASP N N 15 126.72 0.020 . 1 . . . B 1 ASP N . 19602 1 12 . 1 1 3 3 ALA H H 1 8.496 0.007 . 1 . . . B 2 ALA H . 19602 1 13 . 1 1 3 3 ALA HA H 1 4.231 0.005 . 1 . . . B 2 ALA HA . 19602 1 14 . 1 1 3 3 ALA HB1 H 1 1.384 0.003 . 1 . . . B 2 ALA HB1 . 19602 1 15 . 1 1 3 3 ALA HB2 H 1 1.384 0.003 . 1 . . . B 2 ALA HB2 . 19602 1 16 . 1 1 3 3 ALA HB3 H 1 1.384 0.003 . 1 . . . B 2 ALA HB3 . 19602 1 17 . 1 1 3 3 ALA CA C 13 53.021 0.020 . 1 . . . B 2 ALA CA . 19602 1 18 . 1 1 3 3 ALA CB C 13 18.906 0.020 . 1 . . . B 2 ALA CB . 19602 1 19 . 1 1 3 3 ALA N N 15 123.82 0.020 . 1 . . . B 2 ALA N . 19602 1 20 . 1 1 4 4 GLU H H 1 8.369 0.009 . 1 . . . B 3 GLU H . 19602 1 21 . 1 1 4 4 GLU HA H 1 4.143 0.005 . 1 . . . B 3 GLU HA . 19602 1 22 . 1 1 4 4 GLU HB2 H 1 1.914 0.004 . 2 . . . B 3 GLU HB2 . 19602 1 23 . 1 1 4 4 GLU HB3 H 1 1.914 0.008 . 2 . . . B 3 GLU HB3 . 19602 1 24 . 1 1 4 4 GLU HG2 H 1 2.186 0.020 . 2 . . . B 3 GLU HG2 . 19602 1 25 . 1 1 4 4 GLU HG3 H 1 2.097 0.020 . 2 . . . B 3 GLU HG3 . 19602 1 26 . 1 1 4 4 GLU CA C 13 56.891 0.020 . 1 . . . B 3 GLU CA . 19602 1 27 . 1 1 4 4 GLU CB C 13 29.893 0.020 . 1 . . . B 3 GLU CB . 19602 1 28 . 1 1 4 4 GLU CG C 13 36.145 0.020 . 1 . . . B 3 GLU CG . 19602 1 29 . 1 1 4 4 GLU N N 15 119.34 0.020 . 1 . . . B 3 GLU N . 19602 1 30 . 1 1 5 5 PHE H H 1 8.183 0.005 . 1 . . . B 4 PHE H . 19602 1 31 . 1 1 5 5 PHE HA H 1 4.558 0.005 . 1 . . . B 4 PHE HA . 19602 1 32 . 1 1 5 5 PHE HB2 H 1 3.114 0.003 . 2 . . . B 4 PHE HB2 . 19602 1 33 . 1 1 5 5 PHE HB3 H 1 3.069 0.003 . 2 . . . B 4 PHE HB3 . 19602 1 34 . 1 1 5 5 PHE HD1 H 1 7.230 0.005 . 3 . . . B 4 PHE HD1 . 19602 1 35 . 1 1 5 5 PHE HD2 H 1 7.230 0.005 . 3 . . . B 4 PHE HD2 . 19602 1 36 . 1 1 5 5 PHE HE1 H 1 7.331 0.008 . 3 . . . B 4 PHE HE1 . 19602 1 37 . 1 1 5 5 PHE HE2 H 1 7.331 0.008 . 3 . . . B 4 PHE HE2 . 19602 1 38 . 1 1 5 5 PHE HZ H 1 7.283 0.004 . 1 . . . B 4 PHE HZ . 19602 1 39 . 1 1 5 5 PHE CA C 13 57.911 0.020 . 1 . . . B 4 PHE CA . 19602 1 40 . 1 1 5 5 PHE CB C 13 39.269 0.020 . 1 . . . B 4 PHE CB . 19602 1 41 . 1 1 5 5 PHE CD1 C 13 131.74 0.020 . 3 . . . B 4 PHE CD1 . 19602 1 42 . 1 1 5 5 PHE CD2 C 13 131.74 0.020 . 3 . . . B 4 PHE CD2 . 19602 1 43 . 1 1 5 5 PHE CE1 C 13 131.318 0.020 . 3 . . . B 4 PHE CE1 . 19602 1 44 . 1 1 5 5 PHE CE2 C 13 131.318 0.020 . 3 . . . B 4 PHE CE2 . 19602 1 45 . 1 1 5 5 PHE CZ C 13 129.844 0.020 . 1 . . . B 4 PHE CZ . 19602 1 46 . 1 1 5 5 PHE N N 15 121.00 0.020 . 1 . . . B 4 PHE N . 19602 1 47 . 1 1 6 6 ARG H H 1 8.202 0.003 . 1 . . . B 5 ARG H . 19602 1 48 . 1 1 6 6 ARG HA H 1 4.222 0.008 . 1 . . . B 5 ARG HA . 19602 1 49 . 1 1 6 6 ARG HB2 H 1 1.783 0.009 . 2 . . . B 5 ARG HB2 . 19602 1 50 . 1 1 6 6 ARG HB3 H 1 1.694 0.009 . 2 . . . B 5 ARG HB3 . 19602 1 51 . 1 1 6 6 ARG HG2 H 1 1.573 0.009 . 2 . . . B 5 ARG HG2 . 19602 1 52 . 1 1 6 6 ARG HG3 H 1 1.520 0.009 . 2 . . . B 5 ARG HG3 . 19602 1 53 . 1 1 6 6 ARG HD2 H 1 3.147 0.006 . 2 . . . B 5 ARG HD2 . 19602 1 54 . 1 1 6 6 ARG HD3 H 1 3.147 0.006 . 2 . . . B 5 ARG HD3 . 19602 1 55 . 1 1 6 6 ARG HE H 1 7.386 0.006 . 1 . . . B 5 ARG HE . 19602 1 56 . 1 1 6 6 ARG CA C 13 55.941 0.011 . 1 . . . B 5 ARG CA . 19602 1 57 . 1 1 6 6 ARG CB C 13 30.726 0.011 . 1 . . . B 5 ARG CB . 19602 1 58 . 1 1 6 6 ARG CG C 13 27.099 0.011 . 1 . . . B 5 ARG CG . 19602 1 59 . 1 1 6 6 ARG CD C 13 43.114 0.011 . 1 . . . B 5 ARG CD . 19602 1 60 . 1 1 6 6 ARG N N 15 123.14 0.011 . 1 . . . B 5 ARG N . 19602 1 61 . 1 1 7 7 ARG H H 1 8.114 0.005 . 1 . . . B 6 ARG H . 19602 1 62 . 1 1 7 7 ARG HA H 1 4.248 0.007 . 1 . . . B 6 ARG HA . 19602 1 63 . 1 1 7 7 ARG HB2 H 1 1.844 0.004 . 2 . . . B 6 ARG HB2 . 19602 1 64 . 1 1 7 7 ARG HB3 H 1 1.768 0.004 . 2 . . . B 6 ARG HB3 . 19602 1 65 . 1 1 7 7 ARG HG2 H 1 1.641 0.006 . 2 . . . B 6 ARG HG2 . 19602 1 66 . 1 1 7 7 ARG HG3 H 1 1.587 0.006 . 2 . . . B 6 ARG HG3 . 19602 1 67 . 1 1 7 7 ARG HD2 H 1 3.148 0.006 . 2 . . . B 6 ARG HD2 . 19602 1 68 . 1 1 7 7 ARG HD3 H 1 3.148 0.006 . 2 . . . B 6 ARG HD3 . 19602 1 69 . 1 1 7 7 ARG HE H 1 7.278 0.006 . 1 . . . B 6 ARG HE . 19602 1 70 . 1 1 7 7 ARG CA C 13 56.035 0.011 . 1 . . . B 6 ARG CA . 19602 1 71 . 1 1 7 7 ARG CB C 13 30.604 0.011 . 1 . . . B 6 ARG CB . 19602 1 72 . 1 1 7 7 ARG CG C 13 27.029 0.011 . 1 . . . B 6 ARG CG . 19602 1 73 . 1 1 7 7 ARG CD C 13 43.114 0.011 . 1 . . . B 6 ARG CD . 19602 1 74 . 1 1 7 7 ARG N N 15 122.83 0.011 . 1 . . . B 6 ARG N . 19602 1 75 . 1 1 8 8 ASP H H 1 8.500 0.004 . 1 . . . B 7 ASP H . 19602 1 76 . 1 1 8 8 ASP HA H 1 4.635 0.006 . 1 . . . B 7 ASP HA . 19602 1 77 . 1 1 8 8 ASP HB2 H 1 2.742 0.004 . 2 . . . B 7 ASP HB2 . 19602 1 78 . 1 1 8 8 ASP HB3 H 1 2.697 0.004 . 2 . . . B 7 ASP HB3 . 19602 1 79 . 1 1 8 8 ASP CA C 13 54.216 0.020 . 1 . . . B 7 ASP CA . 19602 1 80 . 1 1 8 8 ASP CB C 13 41.181 0.020 . 1 . . . B 7 ASP CB . 19602 1 81 . 1 1 8 8 ASP N N 15 121.19 0.020 . 1 . . . B 7 ASP N . 19602 1 82 . 1 1 9 9 SER H H 1 8.436 0.015 . 1 . . . B 8 SER H . 19602 1 83 . 1 1 9 9 SER HA H 1 4.377 0.006 . 1 . . . B 8 SER HA . 19602 1 84 . 1 1 9 9 SER HB2 H 1 3.900 0.005 . 2 . . . B 8 SER HB2 . 19602 1 85 . 1 1 9 9 SER HB3 H 1 3.850 0.005 . 2 . . . B 8 SER HB3 . 19602 1 86 . 1 1 9 9 SER CA C 13 58.958 0.020 . 1 . . . B 8 SER CA . 19602 1 87 . 1 1 9 9 SER CB C 13 63.528 0.008 . 1 . . . B 8 SER CB . 19602 1 88 . 1 1 9 9 SER N N 15 116.37 0.008 . 1 . . . B 8 SER N . 19602 1 89 . 1 1 10 10 GLY H H 1 8.586 0.004 . 1 . . . B 9 GLY H . 19602 1 90 . 1 1 10 10 GLY HA2 H 1 3.947 0.006 . 2 . . . B 9 GLY HA2 . 19602 1 91 . 1 1 10 10 GLY HA3 H 1 3.895 0.004 . 2 . . . B 9 GLY HA3 . 19602 1 92 . 1 1 10 10 GLY CA C 13 45.253 0.020 . 1 . . . B 9 GLY CA . 19602 1 93 . 1 1 10 10 GLY N N 15 110.69 0.020 . 1 . . . B 9 GLY N . 19602 1 94 . 1 1 11 11 TYR H H 1 8.042 0.003 . 1 . . . B 10 TYR H . 19602 1 95 . 1 1 11 11 TYR HA H 1 4.501 0.010 . 1 . . . B 10 TYR HA . 19602 1 96 . 1 1 11 11 TYR HB2 H 1 3.044 0.006 . 2 . . . B 10 TYR HB2 . 19602 1 97 . 1 1 11 11 TYR HB3 H 1 2.972 0.005 . 2 . . . B 10 TYR HB3 . 19602 1 98 . 1 1 11 11 TYR HD1 H 1 7.088 0.004 . 3 . . . B 10 TYR HD1 . 19602 1 99 . 1 1 11 11 TYR HD2 H 1 7.088 0.004 . 3 . . . B 10 TYR HD2 . 19602 1 100 . 1 1 11 11 TYR HE1 H 1 6.799 0.007 . 3 . . . B 10 TYR HE1 . 19602 1 101 . 1 1 11 11 TYR HE2 H 1 6.799 0.007 . 3 . . . B 10 TYR HE2 . 19602 1 102 . 1 1 11 11 TYR CA C 13 58.251 0.020 . 1 . . . B 10 TYR CA . 19602 1 103 . 1 1 11 11 TYR CB C 13 38.750 0.016 . 1 . . . B 10 TYR CB . 19602 1 104 . 1 1 11 11 TYR CD1 C 13 133.129 0.020 . 3 . . . B 10 TYR CD1 . 19602 1 105 . 1 1 11 11 TYR CD2 C 13 133.129 0.020 . 3 . . . B 10 TYR CD2 . 19602 1 106 . 1 1 11 11 TYR CE1 C 13 118.018 0.020 . 3 . . . B 10 TYR CE1 . 19602 1 107 . 1 1 11 11 TYR CE2 C 13 118.018 0.020 . 3 . . . B 10 TYR CE2 . 19602 1 108 . 1 1 11 11 TYR N N 15 120.18 0.020 . 1 . . . B 10 TYR N . 19602 1 109 . 1 1 12 12 GLU H H 1 8.455 0.001 . 1 . . . B 11 GLU H . 19602 1 110 . 1 1 12 12 GLU HA H 1 3.994 0.010 . 1 . . . B 11 GLU HA . 19602 1 111 . 1 1 12 12 GLU HB2 H 1 1.934 0.004 . 2 . . . B 11 GLU HB2 . 19602 1 112 . 1 1 12 12 GLU HB3 H 1 1.865 0.004 . 2 . . . B 11 GLU HB3 . 19602 1 113 . 1 1 12 12 GLU HG2 H 1 2.210 0.004 . 2 . . . B 11 GLU HG2 . 19602 1 114 . 1 1 12 12 GLU HG3 H 1 2.173 0.004 . 2 . . . B 11 GLU HG3 . 19602 1 115 . 1 1 12 12 GLU CA C 13 56.472 0.020 . 1 . . . B 11 GLU CA . 19602 1 116 . 1 1 12 12 GLU CB C 13 30.243 0.020 . 1 . . . B 11 GLU CB . 19602 1 117 . 1 1 12 12 GLU CG C 13 36.145 0.020 . 1 . . . B 11 GLU CG . 19602 1 118 . 1 1 12 12 GLU N N 15 122.60 0.020 . 1 . . . B 11 GLU N . 19602 1 119 . 1 1 13 13 VAL H H 1 8.153 0.016 . 1 . . . B 12 VAL H . 19602 1 120 . 1 1 13 13 VAL HA H 1 3.932 0.005 . 1 . . . B 12 VAL HA . 19602 1 121 . 1 1 13 13 VAL HB H 1 1.950 0.002 . 1 . . . B 12 VAL HB . 19602 1 122 . 1 1 13 13 VAL HG11 H 1 0.776 0.002 . 2 . . . B 12 VAL HG11 . 19602 1 123 . 1 1 13 13 VAL HG12 H 1 0.776 0.002 . 2 . . . B 12 VAL HG12 . 19602 1 124 . 1 1 13 13 VAL HG13 H 1 0.776 0.002 . 2 . . . B 12 VAL HG13 . 19602 1 125 . 1 1 13 13 VAL HG21 H 1 0.884 0.003 . 2 . . . B 12 VAL HG21 . 19602 1 126 . 1 1 13 13 VAL HG22 H 1 0.884 0.003 . 2 . . . B 12 VAL HG22 . 19602 1 127 . 1 1 13 13 VAL HG23 H 1 0.884 0.003 . 2 . . . B 12 VAL HG23 . 19602 1 128 . 1 1 13 13 VAL CA C 13 62.726 0.020 . 1 . . . B 12 VAL CA . 19602 1 129 . 1 1 13 13 VAL CB C 13 32.461 0.020 . 1 . . . B 12 VAL CB . 19602 1 130 . 1 1 13 13 VAL CG1 C 13 20.69 0.020 . 2 . . . B 12 VAL CG1 . 19602 1 131 . 1 1 13 13 VAL N N 15 121.21 0.020 . 1 . . . B 12 VAL N . 19602 1 132 . 1 1 14 14 HIS H H 1 8.406 0.008 . 1 . . . B 13 HIS H . 19602 1 133 . 1 1 14 14 HIS HA H 1 4.629 0.008 . 1 . . . B 13 HIS HA . 19602 1 134 . 1 1 14 14 HIS HB2 H 1 3.095 0.002 . 2 . . . B 13 HIS HB2 . 19602 1 135 . 1 1 14 14 HIS HB3 H 1 3.036 0.002 . 2 . . . B 13 HIS HB3 . 19602 1 136 . 1 1 14 14 HIS HD2 H 1 7.044 0.007 . 1 . . . B 13 HIS HD2 . 19602 1 137 . 1 1 14 14 HIS HE1 H 1 8.070 0.005 . 1 . . . B 13 HIS HE1 . 19602 1 138 . 1 1 14 14 HIS CA C 13 55.808 0.020 . 1 . . . B 13 HIS CA . 19602 1 139 . 1 1 14 14 HIS CB C 13 30.251 0.020 . 1 . . . B 13 HIS CB . 19602 1 140 . 1 1 14 14 HIS CD2 C 13 119.54 0.020 . 1 . . . B 13 HIS CD2 . 19602 1 141 . 1 1 14 14 HIS CE1 C 13 137.64 0.020 . 1 . . . B 13 HIS CE1 . 19602 1 142 . 1 1 14 14 HIS N N 15 122.23 0.020 . 1 . . . B 13 HIS N . 19602 1 143 . 1 1 15 15 HIS H H 1 8.348 0.005 . 1 . . . B 14 HIS H . 19602 1 144 . 1 1 15 15 HIS HA H 1 4.593 0.009 . 1 . . . B 14 HIS HA . 19602 1 145 . 1 1 15 15 HIS HB2 H 1 3.123 0.004 . 2 . . . B 14 HIS HB2 . 19602 1 146 . 1 1 15 15 HIS HB3 H 1 3.016 0.006 . 2 . . . B 14 HIS HB3 . 19602 1 147 . 1 1 15 15 HIS HD2 H 1 7.038 0.005 . 1 . . . B 14 HIS HD2 . 19602 1 148 . 1 1 15 15 HIS HE1 H 1 8.018 0.005 . 1 . . . B 14 HIS HE1 . 19602 1 149 . 1 1 15 15 HIS CA C 13 56.055 0.020 . 1 . . . B 14 HIS CA . 19602 1 150 . 1 1 15 15 HIS CB C 13 30.368 0.020 . 1 . . . B 14 HIS CB . 19602 1 151 . 1 1 15 15 HIS CD2 C 13 119.54 0.020 . 1 . . . B 14 HIS CD2 . 19602 1 152 . 1 1 15 15 HIS CE1 C 13 137.64 0.020 . 1 . . . B 14 HIS CE1 . 19602 1 153 . 1 1 15 15 HIS N N 15 121.11 0.020 . 1 . . . B 14 HIS N . 19602 1 154 . 1 1 16 16 GLN H H 1 8.573 0.007 . 1 . . . B 15 GLN H . 19602 1 155 . 1 1 16 16 GLN HA H 1 4.307 0.004 . 1 . . . B 15 GLN HA . 19602 1 156 . 1 1 16 16 GLN HB2 H 1 2.107 0.004 . 2 . . . B 15 GLN HB2 . 19602 1 157 . 1 1 16 16 GLN HB3 H 1 1.987 0.004 . 2 . . . B 15 GLN HB3 . 19602 1 158 . 1 1 16 16 GLN HG2 H 1 2.357 0.007 . 2 . . . B 15 GLN HG2 . 19602 1 159 . 1 1 16 16 GLN HG3 H 1 2.357 0.007 . 2 . . . B 15 GLN HG3 . 19602 1 160 . 1 1 16 16 GLN HE21 H 1 7.648 0.004 . 2 . . . B 15 GLN HE21 . 19602 1 161 . 1 1 16 16 GLN HE22 H 1 6.972 0.004 . 2 . . . B 15 GLN HE22 . 19602 1 162 . 1 1 16 16 GLN CA C 13 55.729 0.020 . 1 . . . B 15 GLN CA . 19602 1 163 . 1 1 16 16 GLN CB C 13 29.224 0.020 . 1 . . . B 15 GLN CB . 19602 1 164 . 1 1 16 16 GLN CG C 13 33.538 0.020 . 1 . . . B 15 GLN CG . 19602 1 165 . 1 1 16 16 GLN N N 15 122.17 0.020 . 1 . . . B 15 GLN N . 19602 1 166 . 1 1 17 17 LYS H H 1 8.588 0.006 . 1 . . . B 16 LYS H . 19602 1 167 . 1 1 17 17 LYS HA H 1 4.262 0.004 . 1 . . . B 16 LYS HA . 19602 1 168 . 1 1 17 17 LYS HB2 H 1 1.860 0.009 . 2 . . . B 16 LYS HB2 . 19602 1 169 . 1 1 17 17 LYS HB3 H 1 1.785 0.010 . 2 . . . B 16 LYS HB3 . 19602 1 170 . 1 1 17 17 LYS HG2 H 1 1.486 0.004 . 2 . . . B 16 LYS HG2 . 19602 1 171 . 1 1 17 17 LYS HG3 H 1 1.439 0.005 . 2 . . . B 16 LYS HG3 . 19602 1 172 . 1 1 17 17 LYS HD2 H 1 1.694 0.006 . 2 . . . B 16 LYS HD2 . 19602 1 173 . 1 1 17 17 LYS HD3 H 1 1.694 0.006 . 2 . . . B 16 LYS HD3 . 19602 1 174 . 1 1 17 17 LYS HE2 H 1 2.987 0.004 . 2 . . . B 16 LYS HE2 . 19602 1 175 . 1 1 17 17 LYS HE3 H 1 2.987 0.004 . 2 . . . B 16 LYS HE3 . 19602 1 176 . 1 1 17 17 LYS CA C 13 56.193 0.024 . 1 . . . B 16 LYS CA . 19602 1 177 . 1 1 17 17 LYS CB C 13 32.953 0.024 . 1 . . . B 16 LYS CB . 19602 1 178 . 1 1 17 17 LYS CG C 13 24.836 0.020 . 1 . . . B 16 LYS CG . 19602 1 179 . 1 1 17 17 LYS CD C 13 28.928 0.020 . 1 . . . B 16 LYS CD . 19602 1 180 . 1 1 17 17 LYS CE C 13 41.772 0.020 . 1 . . . B 16 LYS CE . 19602 1 181 . 1 1 17 17 LYS N N 15 123.71 0.020 . 1 . . . B 16 LYS N . 19602 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 19602 _Assigned_chem_shift_list.ID 2 _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 'Metal binding domain 1-16 of human amyloid beta-peptide, H6R mutant, complex of peptide monomer with Zn' _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 8 '2D 1H-1H NOESY' 3 $sample_3 . 19602 2 9 '2D 1H-1H TOCSY' 3 $sample_3 . 19602 2 10 '2D 1H-15N HSQC' 3 $sample_3 . 19602 2 11 '2D 1H-13C HSQC' 3 $sample_3 . 19602 2 12 '2D 1H-1H NOESY' 4 $sample_4 . 19602 2 13 '2D 1H-1H TOCSY' 4 $sample_4 . 19602 2 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 1 1 ACE CH3 C 13 24.359 0.020 . 1 . . . B 0 ACE CH3 . 19602 2 2 . 1 1 1 1 ACE H1 H 1 2.03 0.003 . 2 . . . B 0 ACE H1 . 19602 2 3 . 1 1 1 1 ACE H2 H 1 2.03 0.003 . 2 . . . B 0 ACE H2 . 19602 2 4 . 1 1 1 1 ACE H3 H 1 2.03 0.003 . 2 . . . B 0 ACE H3 . 19602 2 5 . 1 1 2 2 ASP H H 1 8.414 0.005 . 1 . . . B 1 ASP H . 19602 2 6 . 1 1 2 2 ASP HA H 1 4.556 0.006 . 1 . . . B 1 ASP HA . 19602 2 7 . 1 1 2 2 ASP HB2 H 1 2.701 0.006 . 2 . . . B 1 ASP HB2 . 19602 2 8 . 1 1 2 2 ASP HB3 H 1 2.651 0.002 . 2 . . . B 1 ASP HB3 . 19602 2 9 . 1 1 2 2 ASP CA C 13 54.513 0.020 . 1 . . . B 1 ASP CA . 19602 2 10 . 1 1 2 2 ASP CB C 13 41.166 0.008 . 1 . . . B 1 ASP CB . 19602 2 11 . 1 1 2 2 ASP N N 15 126.92 0.008 . 1 . . . B 1 ASP N . 19602 2 12 . 1 1 3 3 ALA H H 1 8.537 0.007 . 1 . . . B 2 ALA H . 19602 2 13 . 1 1 3 3 ALA HA H 1 4.220 0.005 . 1 . . . B 2 ALA HA . 19602 2 14 . 1 1 3 3 ALA HB1 H 1 1.388 0.003 . 1 . . . B 2 ALA HB1 . 19602 2 15 . 1 1 3 3 ALA HB2 H 1 1.388 0.003 . 1 . . . B 2 ALA HB2 . 19602 2 16 . 1 1 3 3 ALA HB3 H 1 1.388 0.003 . 1 . . . B 2 ALA HB3 . 19602 2 17 . 1 1 3 3 ALA CA C 13 53.140 0.020 . 1 . . . B 2 ALA CA . 19602 2 18 . 1 1 3 3 ALA CB C 13 18.923 0.020 . 1 . . . B 2 ALA CB . 19602 2 19 . 1 1 3 3 ALA N N 15 123.84 0.020 . 1 . . . B 2 ALA N . 19602 2 20 . 1 1 4 4 GLU H H 1 8.393 0.009 . 1 . . . B 3 GLU H . 19602 2 21 . 1 1 4 4 GLU HA H 1 4.142 0.005 . 1 . . . B 3 GLU HA . 19602 2 22 . 1 1 4 4 GLU HB2 H 1 1.920 0.004 . 2 . . . B 3 GLU HB2 . 19602 2 23 . 1 1 4 4 GLU HB3 H 1 1.920 0.008 . 2 . . . B 3 GLU HB3 . 19602 2 24 . 1 1 4 4 GLU HG2 H 1 2.197 0.020 . 2 . . . B 3 GLU HG2 . 19602 2 25 . 1 1 4 4 GLU HG3 H 1 2.104 0.020 . 2 . . . B 3 GLU HG3 . 19602 2 26 . 1 1 4 4 GLU CA C 13 56.954 0.020 . 1 . . . B 3 GLU CA . 19602 2 27 . 1 1 4 4 GLU CB C 13 29.793 0.020 . 1 . . . B 3 GLU CB . 19602 2 28 . 1 1 4 4 GLU CG C 13 36.028 0.020 . 1 . . . B 3 GLU CG . 19602 2 29 . 1 1 4 4 GLU N N 15 119.47 0.020 . 1 . . . B 3 GLU N . 19602 2 30 . 1 1 5 5 PHE H H 1 8.208 0.005 . 1 . . . B 4 PHE H . 19602 2 31 . 1 1 5 5 PHE HA H 1 4.541 0.005 . 1 . . . B 4 PHE HA . 19602 2 32 . 1 1 5 5 PHE HB2 H 1 3.119 0.003 . 2 . . . B 4 PHE HB2 . 19602 2 33 . 1 1 5 5 PHE HB3 H 1 3.067 0.003 . 2 . . . B 4 PHE HB3 . 19602 2 34 . 1 1 5 5 PHE HD1 H 1 7.212 0.005 . 3 . . . B 4 PHE HD1 . 19602 2 35 . 1 1 5 5 PHE HD2 H 1 7.212 0.005 . 3 . . . B 4 PHE HD2 . 19602 2 36 . 1 1 5 5 PHE HE1 H 1 7.303 0.008 . 3 . . . B 4 PHE HE1 . 19602 2 37 . 1 1 5 5 PHE HE2 H 1 7.303 0.008 . 3 . . . B 4 PHE HE2 . 19602 2 38 . 1 1 5 5 PHE HZ H 1 7.255 0.004 . 1 . . . B 4 PHE HZ . 19602 2 39 . 1 1 5 5 PHE CA C 13 58.159 0.020 . 1 . . . B 4 PHE CA . 19602 2 40 . 1 1 5 5 PHE CB C 13 39.177 0.020 . 1 . . . B 4 PHE CB . 19602 2 41 . 1 1 5 5 PHE CD1 C 13 131.72 0.020 . 3 . . . B 4 PHE CD1 . 19602 2 42 . 1 1 5 5 PHE CD2 C 13 131.72 0.020 . 3 . . . B 4 PHE CD2 . 19602 2 43 . 1 1 5 5 PHE CE1 C 13 131.371 0.020 . 3 . . . B 4 PHE CE1 . 19602 2 44 . 1 1 5 5 PHE CE2 C 13 131.371 0.020 . 3 . . . B 4 PHE CE2 . 19602 2 45 . 1 1 5 5 PHE CZ C 13 129.798 0.020 . 1 . . . B 4 PHE CZ . 19602 2 46 . 1 1 5 5 PHE N N 15 121.12 0.020 . 1 . . . B 4 PHE N . 19602 2 47 . 1 1 6 6 ARG H H 1 8.201 0.003 . 1 . . . B 5 ARG H . 19602 2 48 . 1 1 6 6 ARG HA H 1 4.201 0.008 . 1 . . . B 5 ARG HA . 19602 2 49 . 1 1 6 6 ARG HB2 H 1 1.793 0.009 . 2 . . . B 5 ARG HB2 . 19602 2 50 . 1 1 6 6 ARG HB3 H 1 1.701 0.009 . 2 . . . B 5 ARG HB3 . 19602 2 51 . 1 1 6 6 ARG HG2 H 1 1.577 0.009 . 2 . . . B 5 ARG HG2 . 19602 2 52 . 1 1 6 6 ARG HG3 H 1 1.515 0.009 . 2 . . . B 5 ARG HG3 . 19602 2 53 . 1 1 6 6 ARG HD2 H 1 3.138 0.006 . 2 . . . B 5 ARG HD2 . 19602 2 54 . 1 1 6 6 ARG HD3 H 1 3.138 0.006 . 2 . . . B 5 ARG HD3 . 19602 2 55 . 1 1 6 6 ARG HE H 1 7.293 0.006 . 1 . . . B 5 ARG HE . 19602 2 56 . 1 1 6 6 ARG CA C 13 56.36 0.011 . 1 . . . B 5 ARG CA . 19602 2 57 . 1 1 6 6 ARG CB C 13 30.663 0.011 . 1 . . . B 5 ARG CB . 19602 2 58 . 1 1 6 6 ARG CG C 13 27.321 0.011 . 1 . . . B 5 ARG CG . 19602 2 59 . 1 1 6 6 ARG CD C 13 43.104 0.011 . 1 . . . B 5 ARG CD . 19602 2 60 . 1 1 6 6 ARG N N 15 123.11 0.011 . 1 . . . B 5 ARG N . 19602 2 61 . 1 1 7 7 ARG H H 1 8.39 0.005 . 1 . . . B 6 ARG H . 19602 2 62 . 1 1 7 7 ARG HA H 1 4.226 0.007 . 1 . . . B 6 ARG HA . 19602 2 63 . 1 1 7 7 ARG HB2 H 1 1.852 0.004 . 2 . . . B 6 ARG HB2 . 19602 2 64 . 1 1 7 7 ARG HB3 H 1 1.782 0.004 . 2 . . . B 6 ARG HB3 . 19602 2 65 . 1 1 7 7 ARG HG2 H 1 1.647 0.006 . 2 . . . B 6 ARG HG2 . 19602 2 66 . 1 1 7 7 ARG HG3 H 1 1.577 0.006 . 2 . . . B 6 ARG HG3 . 19602 2 67 . 1 1 7 7 ARG HD2 H 1 3.146 0.006 . 2 . . . B 6 ARG HD2 . 19602 2 68 . 1 1 7 7 ARG HD3 H 1 3.146 0.006 . 2 . . . B 6 ARG HD3 . 19602 2 69 . 1 1 7 7 ARG HE H 1 7.290 0.006 . 1 . . . B 6 ARG HE . 19602 2 70 . 1 1 7 7 ARG CA C 13 56.112 0.011 . 1 . . . B 6 ARG CA . 19602 2 71 . 1 1 7 7 ARG CB C 13 30.546 0.011 . 1 . . . B 6 ARG CB . 19602 2 72 . 1 1 7 7 ARG CG C 13 27.132 0.011 . 1 . . . B 6 ARG CG . 19602 2 73 . 1 1 7 7 ARG CD C 13 43.14 0.011 . 1 . . . B 6 ARG CD . 19602 2 74 . 1 1 7 7 ARG N N 15 122.67 0.011 . 1 . . . B 6 ARG N . 19602 2 75 . 1 1 8 8 ASP H H 1 8.494 0.004 . 1 . . . B 7 ASP H . 19602 2 76 . 1 1 8 8 ASP HA H 1 4.649 0.006 . 1 . . . B 7 ASP HA . 19602 2 77 . 1 1 8 8 ASP HB2 H 1 2.760 0.004 . 2 . . . B 7 ASP HB2 . 19602 2 78 . 1 1 8 8 ASP HB3 H 1 2.701 0.004 . 2 . . . B 7 ASP HB3 . 19602 2 79 . 1 1 8 8 ASP CA C 13 54.146 0.020 . 1 . . . B 7 ASP CA . 19602 2 80 . 1 1 8 8 ASP N N 15 121.31 0.020 . 1 . . . B 7 ASP N . 19602 2 81 . 1 1 9 9 SER H H 1 8.454 0.015 . 1 . . . B 8 SER H . 19602 2 82 . 1 1 9 9 SER HA H 1 4.354 0.006 . 1 . . . B 8 SER HA . 19602 2 83 . 1 1 9 9 SER HB2 H 1 3.908 0.005 . 2 . . . B 8 SER HB2 . 19602 2 84 . 1 1 9 9 SER HB3 H 1 3.841 0.005 . 2 . . . B 8 SER HB3 . 19602 2 85 . 1 1 9 9 SER CA C 13 58.856 0.020 . 1 . . . B 8 SER CA . 19602 2 86 . 1 1 9 9 SER CB C 13 63.447 0.008 . 1 . . . B 8 SER CB . 19602 2 87 . 1 1 9 9 SER N N 15 116.90 0.008 . 1 . . . B 8 SER N . 19602 2 88 . 1 1 10 10 GLY H H 1 8.570 0.004 . 1 . . . B 9 GLY H . 19602 2 89 . 1 1 10 10 GLY HA2 H 1 3.918 0.006 . 2 . . . B 9 GLY HA2 . 19602 2 90 . 1 1 10 10 GLY HA3 H 1 3.918 0.004 . 2 . . . B 9 GLY HA3 . 19602 2 91 . 1 1 10 10 GLY CA C 13 45.117 0.020 . 1 . . . B 9 GLY CA . 19602 2 92 . 1 1 10 10 GLY N N 15 110.80 0.020 . 1 . . . B 9 GLY N . 19602 2 93 . 1 1 11 11 TYR H H 1 8.058 0.003 . 1 . . . B 10 TYR H . 19602 2 94 . 1 1 11 11 TYR HA H 1 4.485 0.010 . 1 . . . B 10 TYR HA . 19602 2 95 . 1 1 11 11 TYR HB2 H 1 3.040 0.006 . 2 . . . B 10 TYR HB2 . 19602 2 96 . 1 1 11 11 TYR HB3 H 1 2.954 0.005 . 2 . . . B 10 TYR HB3 . 19602 2 97 . 1 1 11 11 TYR HD1 H 1 7.070 0.004 . 3 . . . B 10 TYR HD1 . 19602 2 98 . 1 1 11 11 TYR HD2 H 1 7.070 0.004 . 3 . . . B 10 TYR HD2 . 19602 2 99 . 1 1 11 11 TYR HE1 H 1 6.776 0.007 . 3 . . . B 10 TYR HE1 . 19602 2 100 . 1 1 11 11 TYR HE2 H 1 6.776 0.007 . 3 . . . B 10 TYR HE2 . 19602 2 101 . 1 1 11 11 TYR CA C 13 58.245 0.020 . 1 . . . B 10 TYR CA . 19602 2 102 . 1 1 11 11 TYR CB C 13 38.924 0.016 . 1 . . . B 10 TYR CB . 19602 2 103 . 1 1 11 11 TYR CD1 C 13 133.111 0.020 . 3 . . . B 10 TYR CD1 . 19602 2 104 . 1 1 11 11 TYR CD2 C 13 133.111 0.020 . 3 . . . B 10 TYR CD2 . 19602 2 105 . 1 1 11 11 TYR CE1 C 13 117.97 0.020 . 3 . . . B 10 TYR CE1 . 19602 2 106 . 1 1 11 11 TYR CE2 C 13 117.97 0.020 . 3 . . . B 10 TYR CE2 . 19602 2 107 . 1 1 11 11 TYR N N 15 120.23 0.020 . 1 . . . B 10 TYR N . 19602 2 108 . 1 1 12 12 GLU H H 1 8.467 0.001 . 1 . . . B 11 GLU H . 19602 2 109 . 1 1 12 12 GLU HA H 1 4.200 0.010 . 1 . . . B 11 GLU HA . 19602 2 110 . 1 1 12 12 GLU HB2 H 1 1.920 0.004 . 2 . . . B 11 GLU HB2 . 19602 2 111 . 1 1 12 12 GLU HB3 H 1 1.879 0.004 . 2 . . . B 11 GLU HB3 . 19602 2 112 . 1 1 12 12 GLU HG2 H 1 2.206 0.004 . 2 . . . B 11 GLU HG2 . 19602 2 113 . 1 1 12 12 GLU HG3 H 1 2.206 0.004 . 2 . . . B 11 GLU HG3 . 19602 2 114 . 1 1 12 12 GLU CA C 13 55.98 0.020 . 1 . . . B 11 GLU CA . 19602 2 115 . 1 1 12 12 GLU CB C 13 29.920 0.020 . 1 . . . B 11 GLU CB . 19602 2 116 . 1 1 12 12 GLU CG C 13 35.78 0.020 . 1 . . . B 11 GLU CG . 19602 2 117 . 1 1 13 13 VAL H H 1 8.210 0.016 . 1 . . . B 12 VAL H . 19602 2 118 . 1 1 13 13 VAL HA H 1 3.931 0.005 . 1 . . . B 12 VAL HA . 19602 2 119 . 1 1 13 13 VAL HB H 1 1.954 0.002 . 1 . . . B 12 VAL HB . 19602 2 120 . 1 1 13 13 VAL HG11 H 1 0.759 0.002 . 2 . . . B 12 VAL HG11 . 19602 2 121 . 1 1 13 13 VAL HG12 H 1 0.759 0.002 . 2 . . . B 12 VAL HG12 . 19602 2 122 . 1 1 13 13 VAL HG13 H 1 0.759 0.002 . 2 . . . B 12 VAL HG13 . 19602 2 123 . 1 1 13 13 VAL HG21 H 1 0.868 0.003 . 2 . . . B 12 VAL HG21 . 19602 2 124 . 1 1 13 13 VAL HG22 H 1 0.868 0.003 . 2 . . . B 12 VAL HG22 . 19602 2 125 . 1 1 13 13 VAL HG23 H 1 0.868 0.003 . 2 . . . B 12 VAL HG23 . 19602 2 126 . 1 1 13 13 VAL CA C 13 62.619 0.020 . 1 . . . B 12 VAL CA . 19602 2 127 . 1 1 13 13 VAL CB C 13 32.320 0.020 . 1 . . . B 12 VAL CB . 19602 2 128 . 1 1 13 13 VAL CG1 C 13 20.63 0.020 . 2 . . . B 12 VAL CG1 . 19602 2 129 . 1 1 13 13 VAL CG2 C 13 20.69 0.020 . 2 . . . B 12 VAL CG2 . 19602 2 130 . 1 1 14 14 HIS H H 1 8.410 0.008 . 1 . . . B 13 HIS H . 19602 2 131 . 1 1 14 14 HIS HA H 1 4.611 0.008 . 1 . . . B 13 HIS HA . 19602 2 132 . 1 1 14 14 HIS HB2 H 1 3.125 0.002 . 2 . . . B 13 HIS HB2 . 19602 2 133 . 1 1 14 14 HIS HB3 H 1 3.125 0.002 . 2 . . . B 13 HIS HB3 . 19602 2 134 . 1 1 14 14 HIS HD2 H 1 6.969 0.007 . 1 . . . B 13 HIS HD2 . 19602 2 135 . 1 1 14 14 HIS HE1 H 1 7.890 0.005 . 1 . . . B 13 HIS HE1 . 19602 2 136 . 1 1 14 14 HIS CA C 13 55.94 0.020 . 1 . . . B 13 HIS CA . 19602 2 137 . 1 1 15 15 HIS H H 1 8.420 0.005 . 1 . . . B 14 HIS H . 19602 2 138 . 1 1 15 15 HIS HA H 1 4.571 0.009 . 1 . . . B 14 HIS HA . 19602 2 139 . 1 1 15 15 HIS HB2 H 1 3.151 0.004 . 2 . . . B 14 HIS HB2 . 19602 2 140 . 1 1 15 15 HIS HB3 H 1 3.099 0.006 . 2 . . . B 14 HIS HB3 . 19602 2 141 . 1 1 15 15 HIS HD2 H 1 6.969 0.005 . 1 . . . B 14 HIS HD2 . 19602 2 142 . 1 1 15 15 HIS HE1 H 1 7.890 0.005 . 1 . . . B 14 HIS HE1 . 19602 2 143 . 1 1 15 15 HIS CA C 13 55.962 0.020 . 1 . . . B 14 HIS CA . 19602 2 144 . 1 1 16 16 GLN H H 1 8.535 0.007 . 1 . . . B 15 GLN H . 19602 2 145 . 1 1 16 16 GLN HA H 1 4.328 0.004 . 1 . . . B 15 GLN HA . 19602 2 146 . 1 1 16 16 GLN HB2 H 1 2.116 0.004 . 2 . . . B 15 GLN HB2 . 19602 2 147 . 1 1 16 16 GLN HB3 H 1 2.000 0.004 . 2 . . . B 15 GLN HB3 . 19602 2 148 . 1 1 16 16 GLN HG2 H 1 2.368 0.007 . 2 . . . B 15 GLN HG2 . 19602 2 149 . 1 1 16 16 GLN HG3 H 1 2.368 0.007 . 2 . . . B 15 GLN HG3 . 19602 2 150 . 1 1 16 16 GLN HE21 H 1 7.668 0.004 . 2 . . . B 15 GLN HE21 . 19602 2 151 . 1 1 16 16 GLN HE22 H 1 6.996 0.004 . 2 . . . B 15 GLN HE22 . 19602 2 152 . 1 1 16 16 GLN CA C 13 55.690 0.020 . 1 . . . B 15 GLN CA . 19602 2 153 . 1 1 16 16 GLN CB C 13 29.436 0.020 . 1 . . . B 15 GLN CB . 19602 2 154 . 1 1 16 16 GLN CG C 13 33.549 0.020 . 1 . . . B 15 GLN CG . 19602 2 155 . 1 1 17 17 LYS H H 1 8.630 0.006 . 1 . . . B 16 LYS H . 19602 2 156 . 1 1 17 17 LYS HA H 1 4.252 0.004 . 1 . . . B 16 LYS HA . 19602 2 157 . 1 1 17 17 LYS HB2 H 1 1.839 0.009 . 2 . . . B 16 LYS HB2 . 19602 2 158 . 1 1 17 17 LYS HB3 H 1 1.792 0.010 . 2 . . . B 16 LYS HB3 . 19602 2 159 . 1 1 17 17 LYS HG2 H 1 1.492 0.004 . 2 . . . B 16 LYS HG2 . 19602 2 160 . 1 1 17 17 LYS HG3 H 1 1.443 0.005 . 2 . . . B 16 LYS HG3 . 19602 2 161 . 1 1 17 17 LYS HD2 H 1 1.692 0.006 . 2 . . . B 16 LYS HD2 . 19602 2 162 . 1 1 17 17 LYS HD3 H 1 1.692 0.006 . 2 . . . B 16 LYS HD3 . 19602 2 163 . 1 1 17 17 LYS HE2 H 1 2.999 0.004 . 2 . . . B 16 LYS HE2 . 19602 2 164 . 1 1 17 17 LYS HE3 H 1 2.999 0.004 . 2 . . . B 16 LYS HE3 . 19602 2 165 . 1 1 17 17 LYS CA C 13 56.284 0.024 . 1 . . . B 16 LYS CA . 19602 2 166 . 1 1 17 17 LYS CB C 13 32.944 0.024 . 1 . . . B 16 LYS CB . 19602 2 167 . 1 1 17 17 LYS CG C 13 24.848 0.020 . 1 . . . B 16 LYS CG . 19602 2 168 . 1 1 17 17 LYS CD C 13 28.891 0.020 . 1 . . . B 16 LYS CD . 19602 2 169 . 1 1 17 17 LYS CE C 13 41.734 0.020 . 1 . . . B 16 LYS CE . 19602 2 170 . 1 1 17 17 LYS N N 15 123.83 0.020 . 1 . . . B 16 LYS N . 19602 2 171 . 1 1 18 18 NH2 HN1 H 1 7.833 0.002 . 2 . . . B 17 NH2 HN1 . 19602 2 172 . 1 1 18 18 NH2 HN2 H 1 7.288 0.004 . 2 . . . B 17 NH2 HN2 . 19602 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 19602 _Assigned_chem_shift_list.ID 3 _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 'Metal binding domain 1-16 of human amyloid beta-peptide, H6R mutant, complex of peptide dimer with Zn ion' _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 8 '2D 1H-1H NOESY' 3 $sample_3 . 19602 3 9 '2D 1H-1H TOCSY' 3 $sample_3 . 19602 3 10 '2D 1H-15N HSQC' 3 $sample_3 . 19602 3 11 '2D 1H-13C HSQC' 3 $sample_3 . 19602 3 12 '2D 1H-1H NOESY' 4 $sample_4 . 19602 3 13 '2D 1H-1H TOCSY' 4 $sample_4 . 19602 3 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 1 1 ACE CH3 C 13 24.359 0.020 . 1 . . . B 0 ACE CH3 . 19602 3 2 . 1 1 1 1 ACE H1 H 1 2.03 0.003 . 2 . . . B 0 ACE H1 . 19602 3 3 . 1 1 1 1 ACE H2 H 1 2.03 0.003 . 2 . . . B 0 ACE H2 . 19602 3 4 . 1 1 1 1 ACE H3 H 1 2.03 0.003 . 2 . . . B 0 ACE H3 . 19602 3 5 . 1 1 2 2 ASP H H 1 8.414 0.005 . 1 . . . B 1 ASP H . 19602 3 6 . 1 1 2 2 ASP HA H 1 4.556 0.006 . 1 . . . B 1 ASP HA . 19602 3 7 . 1 1 2 2 ASP HB2 H 1 2.701 0.006 . 2 . . . B 1 ASP HB2 . 19602 3 8 . 1 1 2 2 ASP HB3 H 1 2.651 0.002 . 2 . . . B 1 ASP HB3 . 19602 3 9 . 1 1 2 2 ASP CA C 13 54.513 0.020 . 1 . . . B 1 ASP CA . 19602 3 10 . 1 1 2 2 ASP CB C 13 41.166 0.008 . 1 . . . B 1 ASP CB . 19602 3 11 . 1 1 2 2 ASP N N 15 126.92 0.008 . 1 . . . B 1 ASP N . 19602 3 12 . 1 1 3 3 ALA H H 1 8.537 0.007 . 1 . . . B 2 ALA H . 19602 3 13 . 1 1 3 3 ALA HA H 1 4.220 0.005 . 1 . . . B 2 ALA HA . 19602 3 14 . 1 1 3 3 ALA HB1 H 1 1.388 0.003 . 1 . . . B 2 ALA HB1 . 19602 3 15 . 1 1 3 3 ALA HB2 H 1 1.388 0.003 . 1 . . . B 2 ALA HB2 . 19602 3 16 . 1 1 3 3 ALA HB3 H 1 1.388 0.003 . 1 . . . B 2 ALA HB3 . 19602 3 17 . 1 1 3 3 ALA CA C 13 53.140 0.020 . 1 . . . B 2 ALA CA . 19602 3 18 . 1 1 3 3 ALA CB C 13 18.923 0.020 . 1 . . . B 2 ALA CB . 19602 3 19 . 1 1 3 3 ALA N N 15 123.84 0.020 . 1 . . . B 2 ALA N . 19602 3 20 . 1 1 4 4 GLU H H 1 8.393 0.009 . 1 . . . B 3 GLU H . 19602 3 21 . 1 1 4 4 GLU HA H 1 4.142 0.005 . 1 . . . B 3 GLU HA . 19602 3 22 . 1 1 4 4 GLU HB2 H 1 1.920 0.004 . 2 . . . B 3 GLU HB2 . 19602 3 23 . 1 1 4 4 GLU HB3 H 1 1.920 0.008 . 2 . . . B 3 GLU HB3 . 19602 3 24 . 1 1 4 4 GLU HG2 H 1 2.197 0.020 . 2 . . . B 3 GLU HG2 . 19602 3 25 . 1 1 4 4 GLU HG3 H 1 2.104 0.020 . 2 . . . B 3 GLU HG3 . 19602 3 26 . 1 1 4 4 GLU CA C 13 56.954 0.020 . 1 . . . B 3 GLU CA . 19602 3 27 . 1 1 4 4 GLU CB C 13 29.793 0.020 . 1 . . . B 3 GLU CB . 19602 3 28 . 1 1 4 4 GLU CG C 13 36.028 0.020 . 1 . . . B 3 GLU CG . 19602 3 29 . 1 1 4 4 GLU N N 15 119.47 0.020 . 1 . . . B 3 GLU N . 19602 3 30 . 1 1 5 5 PHE H H 1 8.208 0.005 . 1 . . . B 4 PHE H . 19602 3 31 . 1 1 5 5 PHE HA H 1 4.541 0.005 . 1 . . . B 4 PHE HA . 19602 3 32 . 1 1 5 5 PHE HB2 H 1 3.119 0.003 . 2 . . . B 4 PHE HB2 . 19602 3 33 . 1 1 5 5 PHE HB3 H 1 3.067 0.003 . 2 . . . B 4 PHE HB3 . 19602 3 34 . 1 1 5 5 PHE HD1 H 1 7.212 0.005 . 3 . . . B 4 PHE HD1 . 19602 3 35 . 1 1 5 5 PHE HD2 H 1 7.212 0.005 . 3 . . . B 4 PHE HD2 . 19602 3 36 . 1 1 5 5 PHE HE1 H 1 7.303 0.008 . 3 . . . B 4 PHE HE1 . 19602 3 37 . 1 1 5 5 PHE HE2 H 1 7.303 0.008 . 3 . . . B 4 PHE HE2 . 19602 3 38 . 1 1 5 5 PHE HZ H 1 7.255 0.004 . 1 . . . B 4 PHE HZ . 19602 3 39 . 1 1 5 5 PHE CA C 13 58.159 0.020 . 1 . . . B 4 PHE CA . 19602 3 40 . 1 1 5 5 PHE CB C 13 39.177 0.020 . 1 . . . B 4 PHE CB . 19602 3 41 . 1 1 5 5 PHE CD1 C 13 131.72 0.020 . 3 . . . B 4 PHE CD1 . 19602 3 42 . 1 1 5 5 PHE CD2 C 13 131.72 0.020 . 3 . . . B 4 PHE CD2 . 19602 3 43 . 1 1 5 5 PHE CE1 C 13 131.371 0.020 . 3 . . . B 4 PHE CE1 . 19602 3 44 . 1 1 5 5 PHE CE2 C 13 131.371 0.020 . 3 . . . B 4 PHE CE2 . 19602 3 45 . 1 1 5 5 PHE CZ C 13 129.798 0.020 . 1 . . . B 4 PHE CZ . 19602 3 46 . 1 1 5 5 PHE N N 15 121.12 0.020 . 1 . . . B 4 PHE N . 19602 3 47 . 1 1 6 6 ARG H H 1 8.201 0.003 . 1 . . . B 5 ARG H . 19602 3 48 . 1 1 6 6 ARG HA H 1 4.201 0.008 . 1 . . . B 5 ARG HA . 19602 3 49 . 1 1 6 6 ARG HB2 H 1 1.793 0.009 . 2 . . . B 5 ARG HB2 . 19602 3 50 . 1 1 6 6 ARG HB3 H 1 1.701 0.009 . 2 . . . B 5 ARG HB3 . 19602 3 51 . 1 1 6 6 ARG HG2 H 1 1.577 0.009 . 2 . . . B 5 ARG HG2 . 19602 3 52 . 1 1 6 6 ARG HG3 H 1 1.515 0.009 . 2 . . . B 5 ARG HG3 . 19602 3 53 . 1 1 6 6 ARG HD2 H 1 3.138 0.006 . 2 . . . B 5 ARG HD2 . 19602 3 54 . 1 1 6 6 ARG HD3 H 1 3.138 0.006 . 2 . . . B 5 ARG HD3 . 19602 3 55 . 1 1 6 6 ARG HE H 1 7.293 0.006 . 1 . . . B 5 ARG HE . 19602 3 56 . 1 1 6 6 ARG CA C 13 56.36 0.011 . 1 . . . B 5 ARG CA . 19602 3 57 . 1 1 6 6 ARG CB C 13 30.663 0.011 . 1 . . . B 5 ARG CB . 19602 3 58 . 1 1 6 6 ARG CG C 13 27.321 0.011 . 1 . . . B 5 ARG CG . 19602 3 59 . 1 1 6 6 ARG CD C 13 43.104 0.011 . 1 . . . B 5 ARG CD . 19602 3 60 . 1 1 6 6 ARG N N 15 123.11 0.011 . 1 . . . B 5 ARG N . 19602 3 61 . 1 1 7 7 ARG H H 1 8.39 0.005 . 1 . . . B 6 ARG H . 19602 3 62 . 1 1 7 7 ARG HA H 1 4.226 0.007 . 1 . . . B 6 ARG HA . 19602 3 63 . 1 1 7 7 ARG HB2 H 1 1.852 0.004 . 2 . . . B 6 ARG HB2 . 19602 3 64 . 1 1 7 7 ARG HB3 H 1 1.782 0.004 . 2 . . . B 6 ARG HB3 . 19602 3 65 . 1 1 7 7 ARG HG2 H 1 1.647 0.006 . 2 . . . B 6 ARG HG2 . 19602 3 66 . 1 1 7 7 ARG HG3 H 1 1.577 0.006 . 2 . . . B 6 ARG HG3 . 19602 3 67 . 1 1 7 7 ARG HD2 H 1 3.146 0.006 . 2 . . . B 6 ARG HD2 . 19602 3 68 . 1 1 7 7 ARG HD3 H 1 3.146 0.006 . 2 . . . B 6 ARG HD3 . 19602 3 69 . 1 1 7 7 ARG HE H 1 7.290 0.006 . 1 . . . B 6 ARG HE . 19602 3 70 . 1 1 7 7 ARG CA C 13 56.112 0.011 . 1 . . . B 6 ARG CA . 19602 3 71 . 1 1 7 7 ARG CB C 13 30.546 0.011 . 1 . . . B 6 ARG CB . 19602 3 72 . 1 1 7 7 ARG CG C 13 27.132 0.011 . 1 . . . B 6 ARG CG . 19602 3 73 . 1 1 7 7 ARG CD C 13 43.14 0.011 . 1 . . . B 6 ARG CD . 19602 3 74 . 1 1 7 7 ARG N N 15 122.67 0.011 . 1 . . . B 6 ARG N . 19602 3 75 . 1 1 8 8 ASP H H 1 8.494 0.004 . 1 . . . B 7 ASP H . 19602 3 76 . 1 1 8 8 ASP HA H 1 4.649 0.006 . 1 . . . B 7 ASP HA . 19602 3 77 . 1 1 8 8 ASP HB2 H 1 2.760 0.004 . 2 . . . B 7 ASP HB2 . 19602 3 78 . 1 1 8 8 ASP HB3 H 1 2.701 0.004 . 2 . . . B 7 ASP HB3 . 19602 3 79 . 1 1 8 8 ASP CA C 13 54.146 0.020 . 1 . . . B 7 ASP CA . 19602 3 80 . 1 1 8 8 ASP N N 15 121.31 0.020 . 1 . . . B 7 ASP N . 19602 3 81 . 1 1 9 9 SER H H 1 8.454 0.015 . 1 . . . B 8 SER H . 19602 3 82 . 1 1 9 9 SER HA H 1 4.354 0.006 . 1 . . . B 8 SER HA . 19602 3 83 . 1 1 9 9 SER HB2 H 1 3.908 0.005 . 2 . . . B 8 SER HB2 . 19602 3 84 . 1 1 9 9 SER HB3 H 1 3.841 0.005 . 2 . . . B 8 SER HB3 . 19602 3 85 . 1 1 9 9 SER CA C 13 58.856 0.020 . 1 . . . B 8 SER CA . 19602 3 86 . 1 1 9 9 SER CB C 13 63.447 0.008 . 1 . . . B 8 SER CB . 19602 3 87 . 1 1 9 9 SER N N 15 116.90 0.008 . 1 . . . B 8 SER N . 19602 3 88 . 1 1 10 10 GLY H H 1 8.570 0.004 . 1 . . . B 9 GLY H . 19602 3 89 . 1 1 10 10 GLY HA2 H 1 4.010 0.006 . 2 . . . B 9 GLY HA2 . 19602 3 90 . 1 1 10 10 GLY HA3 H 1 4.010 0.004 . 2 . . . B 9 GLY HA3 . 19602 3 91 . 1 1 10 10 GLY CA C 13 44.92 0.020 . 1 . . . B 9 GLY CA . 19602 3 92 . 1 1 10 10 GLY N N 15 110.80 0.020 . 1 . . . B 9 GLY N . 19602 3 93 . 1 1 11 11 TYR H H 1 8.184 0.003 . 1 . . . B 10 TYR H . 19602 3 94 . 1 1 11 11 TYR HA H 1 4.754 0.010 . 1 . . . B 10 TYR HA . 19602 3 95 . 1 1 11 11 TYR HB2 H 1 2.794 0.006 . 2 . . . B 10 TYR HB2 . 19602 3 96 . 1 1 11 11 TYR HB3 H 1 2.794 0.005 . 2 . . . B 10 TYR HB3 . 19602 3 97 . 1 1 11 11 TYR HD1 H 1 6.982 0.004 . 3 . . . B 10 TYR HD1 . 19602 3 98 . 1 1 11 11 TYR HD2 H 1 6.982 0.004 . 3 . . . B 10 TYR HD2 . 19602 3 99 . 1 1 11 11 TYR HE1 H 1 6.764 0.007 . 3 . . . B 10 TYR HE1 . 19602 3 100 . 1 1 11 11 TYR HE2 H 1 6.764 0.007 . 3 . . . B 10 TYR HE2 . 19602 3 101 . 1 1 11 11 TYR CA C 13 57.040 0.020 . 1 . . . B 10 TYR CA . 19602 3 102 . 1 1 11 11 TYR CB C 13 38.966 0.016 . 1 . . . B 10 TYR CB . 19602 3 103 . 1 1 11 11 TYR CD1 C 13 132.694 0.020 . 3 . . . B 10 TYR CD1 . 19602 3 104 . 1 1 11 11 TYR CD2 C 13 132.694 0.020 . 3 . . . B 10 TYR CD2 . 19602 3 105 . 1 1 11 11 TYR CE1 C 13 118.05 0.020 . 3 . . . B 10 TYR CE1 . 19602 3 106 . 1 1 11 11 TYR CE2 C 13 118.05 0.020 . 3 . . . B 10 TYR CE2 . 19602 3 107 . 1 1 11 11 TYR N N 15 120.23 0.020 . 1 . . . B 10 TYR N . 19602 3 108 . 1 1 12 12 GLU H H 1 8.229 0.001 . 1 . . . B 11 GLU H . 19602 3 109 . 1 1 12 12 GLU HA H 1 3.994 0.010 . 1 . . . B 11 GLU HA . 19602 3 110 . 1 1 12 12 GLU HB2 H 1 1.917 0.004 . 2 . . . B 11 GLU HB2 . 19602 3 111 . 1 1 12 12 GLU HB3 H 1 1.882 0.004 . 2 . . . B 11 GLU HB3 . 19602 3 112 . 1 1 12 12 GLU HG2 H 1 2.204 0.004 . 2 . . . B 11 GLU HG2 . 19602 3 113 . 1 1 12 12 GLU HG3 H 1 2.204 0.004 . 2 . . . B 11 GLU HG3 . 19602 3 114 . 1 1 12 12 GLU CA C 13 56.372 0.020 . 1 . . . B 11 GLU CA . 19602 3 115 . 1 1 12 12 GLU CB C 13 29.920 0.020 . 1 . . . B 11 GLU CB . 19602 3 116 . 1 1 12 12 GLU CG C 13 35.78 0.020 . 1 . . . B 11 GLU CG . 19602 3 117 . 1 1 13 13 VAL H H 1 7.781 0.016 . 1 . . . B 12 VAL H . 19602 3 118 . 1 1 13 13 VAL HA H 1 4.614 0.005 . 1 . . . B 12 VAL HA . 19602 3 119 . 1 1 13 13 VAL HB H 1 2.192 0.002 . 1 . . . B 12 VAL HB . 19602 3 120 . 1 1 13 13 VAL HG11 H 1 0.232 0.002 . 2 . . . B 12 VAL HG11 . 19602 3 121 . 1 1 13 13 VAL HG12 H 1 0.232 0.002 . 2 . . . B 12 VAL HG12 . 19602 3 122 . 1 1 13 13 VAL HG13 H 1 0.232 0.002 . 2 . . . B 12 VAL HG13 . 19602 3 123 . 1 1 13 13 VAL HG21 H 1 0.873 0.003 . 2 . . . B 12 VAL HG21 . 19602 3 124 . 1 1 13 13 VAL HG22 H 1 0.873 0.003 . 2 . . . B 12 VAL HG22 . 19602 3 125 . 1 1 13 13 VAL HG23 H 1 0.873 0.003 . 2 . . . B 12 VAL HG23 . 19602 3 126 . 1 1 13 13 VAL CA C 13 60.901 0.020 . 1 . . . B 12 VAL CA . 19602 3 127 . 1 1 13 13 VAL CB C 13 30.679 0.020 . 1 . . . B 12 VAL CB . 19602 3 128 . 1 1 13 13 VAL CG1 C 13 20.63 0.020 . 2 . . . B 12 VAL CG1 . 19602 3 129 . 1 1 14 14 HIS H H 1 8.410 0.008 . 1 . . . B 13 HIS H . 19602 3 130 . 1 1 14 14 HIS HA H 1 4.611 0.008 . 1 . . . B 13 HIS HA . 19602 3 131 . 1 1 14 14 HIS HB2 H 1 3.125 0.002 . 2 . . . B 13 HIS HB2 . 19602 3 132 . 1 1 14 14 HIS HB3 H 1 3.125 0.002 . 2 . . . B 13 HIS HB3 . 19602 3 133 . 1 1 14 14 HIS HD2 H 1 6.983 0.007 . 1 . . . B 13 HIS HD2 . 19602 3 134 . 1 1 14 14 HIS HE1 H 1 7.940 0.005 . 1 . . . B 13 HIS HE1 . 19602 3 135 . 1 1 14 14 HIS CA C 13 57.04 0.020 . 1 . . . B 13 HIS CA . 19602 3 136 . 1 1 14 14 HIS CB C 13 30.249 0.020 . 1 . . . B 13 HIS CB . 19602 3 137 . 1 1 15 15 HIS H H 1 9.535 0.005 . 1 . . . B 14 HIS H . 19602 3 138 . 1 1 15 15 HIS HA H 1 4.611 0.009 . 1 . . . B 14 HIS HA . 19602 3 139 . 1 1 15 15 HIS HB2 H 1 3.032 0.004 . 2 . . . B 14 HIS HB2 . 19602 3 140 . 1 1 15 15 HIS HB3 H 1 3.032 0.006 . 2 . . . B 14 HIS HB3 . 19602 3 141 . 1 1 15 15 HIS HD2 H 1 6.969 0.005 . 1 . . . B 14 HIS HD2 . 19602 3 142 . 1 1 15 15 HIS HE1 H 1 7.890 0.005 . 1 . . . B 14 HIS HE1 . 19602 3 143 . 1 1 15 15 HIS CA C 13 55.962 0.020 . 1 . . . B 14 HIS CA . 19602 3 144 . 1 1 15 15 HIS CB C 13 30.736 0.020 . 1 . . . B 14 HIS CB . 19602 3 145 . 1 1 16 16 GLN H H 1 8.794 0.007 . 1 . . . B 15 GLN H . 19602 3 146 . 1 1 16 16 GLN HA H 1 4.363 0.004 . 1 . . . B 15 GLN HA . 19602 3 147 . 1 1 16 16 GLN HB2 H 1 2.119 0.004 . 2 . . . B 15 GLN HB2 . 19602 3 148 . 1 1 16 16 GLN HB3 H 1 1.990 0.004 . 2 . . . B 15 GLN HB3 . 19602 3 149 . 1 1 16 16 GLN HG2 H 1 2.266 0.007 . 2 . . . B 15 GLN HG2 . 19602 3 150 . 1 1 16 16 GLN HG3 H 1 2.200 0.007 . 2 . . . B 15 GLN HG3 . 19602 3 151 . 1 1 16 16 GLN HE21 H 1 7.694 0.004 . 2 . . . B 15 GLN HE21 . 19602 3 152 . 1 1 16 16 GLN HE22 H 1 7.013 0.004 . 2 . . . B 15 GLN HE22 . 19602 3 153 . 1 1 16 16 GLN CA C 13 55.690 0.020 . 1 . . . B 15 GLN CA . 19602 3 154 . 1 1 16 16 GLN CB C 13 29.436 0.020 . 1 . . . B 15 GLN CB . 19602 3 155 . 1 1 16 16 GLN CG C 13 33.350 0.020 . 1 . . . B 15 GLN CG . 19602 3 156 . 1 1 17 17 LYS H H 1 8.742 0.006 . 1 . . . B 16 LYS H . 19602 3 157 . 1 1 17 17 LYS HA H 1 4.252 0.004 . 1 . . . B 16 LYS HA . 19602 3 158 . 1 1 17 17 LYS HB2 H 1 1.839 0.009 . 2 . . . B 16 LYS HB2 . 19602 3 159 . 1 1 17 17 LYS HB3 H 1 1.792 0.010 . 2 . . . B 16 LYS HB3 . 19602 3 160 . 1 1 17 17 LYS HG2 H 1 1.492 0.004 . 2 . . . B 16 LYS HG2 . 19602 3 161 . 1 1 17 17 LYS HG3 H 1 1.443 0.005 . 2 . . . B 16 LYS HG3 . 19602 3 162 . 1 1 17 17 LYS HD2 H 1 1.692 0.006 . 2 . . . B 16 LYS HD2 . 19602 3 163 . 1 1 17 17 LYS HD3 H 1 1.692 0.006 . 2 . . . B 16 LYS HD3 . 19602 3 164 . 1 1 17 17 LYS HE2 H 1 2.999 0.004 . 2 . . . B 16 LYS HE2 . 19602 3 165 . 1 1 17 17 LYS HE3 H 1 2.999 0.004 . 2 . . . B 16 LYS HE3 . 19602 3 166 . 1 1 17 17 LYS CA C 13 56.293 0.024 . 1 . . . B 16 LYS CA . 19602 3 167 . 1 1 17 17 LYS CB C 13 32.944 0.024 . 1 . . . B 16 LYS CB . 19602 3 168 . 1 1 17 17 LYS CG C 13 24.848 0.020 . 1 . . . B 16 LYS CG . 19602 3 169 . 1 1 17 17 LYS CD C 13 28.891 0.020 . 1 . . . B 16 LYS CD . 19602 3 170 . 1 1 17 17 LYS CE C 13 41.734 0.020 . 1 . . . B 16 LYS CE . 19602 3 171 . 1 1 17 17 LYS N N 15 123.83 0.020 . 1 . . . B 16 LYS N . 19602 3 172 . 1 1 18 18 NH2 HN1 H 1 7.833 0.002 . 2 . . . B 17 NH2 HN1 . 19602 3 173 . 1 1 18 18 NH2 HN2 H 1 7.288 0.004 . 2 . . . B 17 NH2 HN2 . 19602 3 stop_ save_