################################### # 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 51746 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Abp-SH3 800mM' _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 '2D 1H-15N HSQC' . . . 51746 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 1 $software_1 . . 51746 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 4 4 LYS H H 1 8.627 0.00 . 1 . . . . . -1 LYS HN . 51746 1 2 . 1 . 1 4 4 LYS N N 15 122.953 0.00 . 1 . . . . . -1 LYS N . 51746 1 3 . 1 . 1 6 6 ASN H H 1 8.728 0.00 . 1 . . . . . 1 ASN HN . 51746 1 4 . 1 . 1 6 6 ASN N N 15 122.178 0.00 . 1 . . . . . 1 ASN N . 51746 1 5 . 1 . 1 8 8 TRP H H 1 7.744 0.00 . 1 . . . . . 3 TRP HN . 51746 1 6 . 1 . 1 8 8 TRP HE1 H 1 10.247 0.00 . 1 . . . . . 3 TRP HE1 . 51746 1 7 . 1 . 1 8 8 TRP N N 15 116.848 0.00 . 1 . . . . . 3 TRP N . 51746 1 8 . 1 . 1 8 8 TRP NE1 N 15 130.415 0.00 . 1 . . . . . 3 TRP NE1 . 51746 1 9 . 1 . 1 9 9 ALA H H 1 10.233 0.00 . 1 . . . . . 4 ALA HN . 51746 1 10 . 1 . 1 9 9 ALA N N 15 121.658 0.00 . 1 . . . . . 4 ALA N . 51746 1 11 . 1 . 1 10 10 THR H H 1 8.360 0.00 . 1 . . . . . 5 THR HN . 51746 1 12 . 1 . 1 10 10 THR N N 15 112.941 0.00 . 1 . . . . . 5 THR N . 51746 1 13 . 1 . 1 11 11 ALA H H 1 8.991 0.00 . 1 . . . . . 6 ALA HN . 51746 1 14 . 1 . 1 11 11 ALA N N 15 127.562 0.00 . 1 . . . . . 6 ALA N . 51746 1 15 . 1 . 1 12 12 GLU H H 1 9.505 0.00 . 1 . . . . . 7 GLU HN . 51746 1 16 . 1 . 1 12 12 GLU N N 15 125.741 0.00 . 1 . . . . . 7 GLU N . 51746 1 17 . 1 . 1 13 13 TYR H H 1 7.501 0.00 . 1 . . . . . 8 TYR HN . 51746 1 18 . 1 . 1 13 13 TYR N N 15 114.264 0.00 . 1 . . . . . 8 TYR N . 51746 1 19 . 1 . 1 14 14 ASP H H 1 8.563 0.00 . 1 . . . . . 9 ASP HN . 51746 1 20 . 1 . 1 14 14 ASP N N 15 118.776 0.00 . 1 . . . . . 9 ASP N . 51746 1 21 . 1 . 1 15 15 TYR H H 1 8.324 0.00 . 1 . . . . . 10 TYR HN . 51746 1 22 . 1 . 1 15 15 TYR N N 15 121.251 0.00 . 1 . . . . . 10 TYR N . 51746 1 23 . 1 . 1 16 16 ASP H H 1 7.283 0.00 . 1 . . . . . 11 ASP HN . 51746 1 24 . 1 . 1 16 16 ASP N N 15 126.501 0.00 . 1 . . . . . 11 ASP N . 51746 1 25 . 1 . 1 17 17 ALA H H 1 7.711 0.00 . 1 . . . . . 12 ALA HN . 51746 1 26 . 1 . 1 17 17 ALA N N 15 123.631 0.00 . 1 . . . . . 12 ALA N . 51746 1 27 . 1 . 1 18 18 ALA H H 1 9.177 0.00 . 1 . . . . . 13 ALA HN . 51746 1 28 . 1 . 1 18 18 ALA N N 15 126.439 0.00 . 1 . . . . . 13 ALA N . 51746 1 29 . 1 . 1 19 19 GLU H H 1 7.088 0.00 . 1 . . . . . 14 GLU HN . 51746 1 30 . 1 . 1 19 19 GLU N N 15 114.212 0.00 . 1 . . . . . 14 GLU N . 51746 1 31 . 1 . 1 20 20 ASP H H 1 9.118 0.00 . 1 . . . . . 15 ASP HN . 51746 1 32 . 1 . 1 20 20 ASP N N 15 120.300 0.00 . 1 . . . . . 15 ASP N . 51746 1 33 . 1 . 1 21 21 ASN H H 1 7.972 0.00 . 1 . . . . . 16 ASN HN . 51746 1 34 . 1 . 1 21 21 ASN HD21 H 1 7.044 0.00 . 2 . . . . . 16 ASN HD21 . 51746 1 35 . 1 . 1 21 21 ASN N N 15 114.476 0.00 . 1 . . . . . 16 ASN N . 51746 1 36 . 1 . 1 21 21 ASN ND2 N 15 109.695 0.00 . 1 . . . . . 16 ASN ND2 . 51746 1 37 . 1 . 1 22 22 GLU H H 1 7.606 0.00 . 1 . . . . . 17 GLU HN . 51746 1 38 . 1 . 1 22 22 GLU N N 15 118.914 0.00 . 1 . . . . . 17 GLU N . 51746 1 39 . 1 . 1 23 23 LEU H H 1 8.907 0.00 . 1 . . . . . 18 LEU HN . 51746 1 40 . 1 . 1 23 23 LEU N N 15 123.104 0.00 . 1 . . . . . 18 LEU N . 51746 1 41 . 1 . 1 24 24 THR H H 1 7.421 0.00 . 1 . . . . . 19 THR HN . 51746 1 42 . 1 . 1 24 24 THR N N 15 114.932 0.00 . 1 . . . . . 19 THR N . 51746 1 43 . 1 . 1 25 25 PHE H H 1 9.107 0.00 . 1 . . . . . 20 PHE HN . 51746 1 44 . 1 . 1 25 25 PHE N N 15 120.846 0.00 . 1 . . . . . 20 PHE N . 51746 1 45 . 1 . 1 26 26 VAL H H 1 9.344 0.00 . 1 . . . . . 21 VAL HN . 51746 1 46 . 1 . 1 26 26 VAL N N 15 117.094 0.00 . 1 . . . . . 21 VAL N . 51746 1 47 . 1 . 1 27 27 GLU H H 1 8.881 0.00 . 1 . . . . . 22 GLU HN . 51746 1 48 . 1 . 1 27 27 GLU N N 15 121.003 0.00 . 1 . . . . . 22 GLU N . 51746 1 49 . 1 . 1 28 28 ASN H H 1 8.977 0.00 . 1 . . . . . 23 ASN HN . 51746 1 50 . 1 . 1 28 28 ASN HD21 H 1 7.343 0.00 . 2 . . . . . 23 ASN HD21 . 51746 1 51 . 1 . 1 28 28 ASN N N 15 117.611 0.00 . 1 . . . . . 23 ASN N . 51746 1 52 . 1 . 1 28 28 ASN ND2 N 15 113.946 0.00 . 1 . . . . . 23 ASN ND2 . 51746 1 53 . 1 . 1 29 29 ASP H H 1 8.707 0.00 . 1 . . . . . 24 ASP HN . 51746 1 54 . 1 . 1 29 29 ASP N N 15 122.903 0.00 . 1 . . . . . 24 ASP N . 51746 1 55 . 1 . 1 30 30 LYS H H 1 8.263 0.00 . 1 . . . . . 25 LYS HN . 51746 1 56 . 1 . 1 30 30 LYS N N 15 120.571 0.00 . 1 . . . . . 25 LYS N . 51746 1 57 . 1 . 1 31 31 ILE H H 1 9.375 0.00 . 1 . . . . . 26 ILE HN . 51746 1 58 . 1 . 1 31 31 ILE N N 15 131.107 0.00 . 1 . . . . . 26 ILE N . 51746 1 59 . 1 . 1 32 32 ILE H H 1 9.916 0.00 . 1 . . . . . 27 ILE HN . 51746 1 60 . 1 . 1 32 32 ILE N N 15 119.331 0.00 . 1 . . . . . 27 ILE N . 51746 1 61 . 1 . 1 33 33 ASN H H 1 9.314 0.00 . 1 . . . . . 28 ASN HN . 51746 1 62 . 1 . 1 33 33 ASN HD21 H 1 7.364 0.00 . 2 . . . . . 28 ASN HD21 . 51746 1 63 . 1 . 1 33 33 ASN N N 15 116.015 0.00 . 1 . . . . . 28 ASN N . 51746 1 64 . 1 . 1 33 33 ASN ND2 N 15 115.531 0.00 . 1 . . . . . 28 ASN ND2 . 51746 1 65 . 1 . 1 34 34 ILE H H 1 7.994 0.00 . 1 . . . . . 29 ILE HN . 51746 1 66 . 1 . 1 34 34 ILE N N 15 116.700 0.00 . 1 . . . . . 29 ILE N . 51746 1 67 . 1 . 1 35 35 GLU H H 1 9.317 0.00 . 1 . . . . . 30 GLU HN . 51746 1 68 . 1 . 1 35 35 GLU N N 15 125.822 0.00 . 1 . . . . . 30 GLU N . 51746 1 69 . 1 . 1 36 36 PHE H H 1 8.629 0.00 . 1 . . . . . 31 PHE HN . 51746 1 70 . 1 . 1 36 36 PHE N N 15 126.990 0.00 . 1 . . . . . 31 PHE N . 51746 1 71 . 1 . 1 37 37 VAL H H 1 7.718 0.00 . 1 . . . . . 32 VAL HN . 51746 1 72 . 1 . 1 37 37 VAL N N 15 124.337 0.00 . 1 . . . . . 32 VAL N . 51746 1 73 . 1 . 1 38 38 ASP H H 1 8.698 0.00 . 1 . . . . . 33 ASP HN . 51746 1 74 . 1 . 1 38 38 ASP N N 15 119.105 0.00 . 1 . . . . . 33 ASP N . 51746 1 75 . 1 . 1 39 39 ASP H H 1 8.405 0.00 . 1 . . . . . 34 ASP HN . 51746 1 76 . 1 . 1 39 39 ASP N N 15 115.580 0.00 . 1 . . . . . 34 ASP N . 51746 1 77 . 1 . 1 40 40 ASP H H 1 8.872 0.00 . 1 . . . . . 35 ASP HN . 51746 1 78 . 1 . 1 40 40 ASP N N 15 117.592 0.00 . 1 . . . . . 35 ASP N . 51746 1 79 . 1 . 1 41 41 TRP H H 1 8.148 0.00 . 1 . . . . . 36 TRP HN . 51746 1 80 . 1 . 1 41 41 TRP HE1 H 1 10.066 0.00 . 1 . . . . . 36 TRP HE1 . 51746 1 81 . 1 . 1 41 41 TRP N N 15 123.227 0.00 . 1 . . . . . 36 TRP N . 51746 1 82 . 1 . 1 41 41 TRP NE1 N 15 128.619 0.00 . 1 . . . . . 36 TRP NE1 . 51746 1 83 . 1 . 1 42 42 TRP H H 1 8.353 0.00 . 1 . . . . . 37 TRP HN . 51746 1 84 . 1 . 1 42 42 TRP HE1 H 1 9.769 0.00 . 1 . . . . . 37 TRP HE1 . 51746 1 85 . 1 . 1 42 42 TRP N N 15 121.601 0.00 . 1 . . . . . 37 TRP N . 51746 1 86 . 1 . 1 42 42 TRP NE1 N 15 128.439 0.00 . 1 . . . . . 37 TRP NE1 . 51746 1 87 . 1 . 1 43 43 LEU H H 1 8.729 0.00 . 1 . . . . . 38 LEU HN . 51746 1 88 . 1 . 1 43 43 LEU N N 15 121.457 0.00 . 1 . . . . . 38 LEU N . 51746 1 89 . 1 . 1 44 44 GLY H H 1 8.834 0.00 . 1 . . . . . 39 GLY HN . 51746 1 90 . 1 . 1 44 44 GLY N N 15 109.357 0.00 . 1 . . . . . 39 GLY N . 51746 1 91 . 1 . 1 45 45 GLU H H 1 8.662 0.00 . 1 . . . . . 40 GLU HN . 51746 1 92 . 1 . 1 45 45 GLU N N 15 120.019 0.00 . 1 . . . . . 40 GLU N . 51746 1 93 . 1 . 1 46 46 LEU H H 1 9.612 0.00 . 1 . . . . . 41 LEU HN . 51746 1 94 . 1 . 1 46 46 LEU N N 15 126.577 0.00 . 1 . . . . . 41 LEU N . 51746 1 95 . 1 . 1 47 47 GLU H H 1 8.275 0.00 . 1 . . . . . 42 GLU HN . 51746 1 96 . 1 . 1 47 47 GLU N N 15 129.728 0.00 . 1 . . . . . 42 GLU N . 51746 1 97 . 1 . 1 48 48 LYS H H 1 9.323 0.00 . 1 . . . . . 43 LYS HN . 51746 1 98 . 1 . 1 48 48 LYS N N 15 113.922 0.00 . 1 . . . . . 43 LYS N . 51746 1 99 . 1 . 1 49 49 ASP H H 1 6.896 0.00 . 1 . . . . . 44 ASP HN . 51746 1 100 . 1 . 1 49 49 ASP N N 15 114.498 0.00 . 1 . . . . . 44 ASP N . 51746 1 101 . 1 . 1 50 50 GLY H H 1 8.483 0.00 . 1 . . . . . 45 GLY HN . 51746 1 102 . 1 . 1 50 50 GLY N N 15 109.973 0.00 . 1 . . . . . 45 GLY N . 51746 1 103 . 1 . 1 51 51 SER H H 1 8.758 0.00 . 1 . . . . . 46 SER HN . 51746 1 104 . 1 . 1 51 51 SER N N 15 118.479 0.00 . 1 . . . . . 46 SER N . 51746 1 105 . 1 . 1 52 52 LYS H H 1 8.473 0.00 . 1 . . . . . 47 LYS HN . 51746 1 106 . 1 . 1 52 52 LYS N N 15 119.886 0.00 . 1 . . . . . 47 LYS N . 51746 1 107 . 1 . 1 53 53 GLY H H 1 8.797 0.00 . 1 . . . . . 48 GLY HN . 51746 1 108 . 1 . 1 53 53 GLY N N 15 109.145 0.00 . 1 . . . . . 48 GLY N . 51746 1 109 . 1 . 1 54 54 LEU H H 1 8.904 0.00 . 1 . . . . . 49 LEU HN . 51746 1 110 . 1 . 1 54 54 LEU N N 15 120.680 0.00 . 1 . . . . . 49 LEU N . 51746 1 111 . 1 . 1 55 55 PHE H H 1 9.334 0.00 . 1 . . . . . 50 PHE HN . 51746 1 112 . 1 . 1 55 55 PHE N N 15 115.445 0.00 . 1 . . . . . 50 PHE N . 51746 1 113 . 1 . 1 57 57 SER H H 1 7.703 0.00 . 1 . . . . . 52 SER HN . 51746 1 114 . 1 . 1 57 57 SER N N 15 122.140 0.00 . 1 . . . . . 52 SER N . 51746 1 115 . 1 . 1 58 58 ASN H H 1 8.141 0.00 . 1 . . . . . 53 ASN HN . 51746 1 116 . 1 . 1 58 58 ASN HD21 H 1 7.070 0.00 . 2 . . . . . 53 ASN HD21 . 51746 1 117 . 1 . 1 58 58 ASN N N 15 115.690 0.00 . 1 . . . . . 53 ASN N . 51746 1 118 . 1 . 1 58 58 ASN ND2 N 15 111.743 0.00 . 1 . . . . . 53 ASN ND2 . 51746 1 119 . 1 . 1 59 59 TYR H H 1 7.925 0.00 . 1 . . . . . 54 TYR HN . 51746 1 120 . 1 . 1 59 59 TYR N N 15 119.319 0.00 . 1 . . . . . 54 TYR N . 51746 1 121 . 1 . 1 60 60 VAL H H 1 7.476 0.00 . 1 . . . . . 55 VAL HN . 51746 1 122 . 1 . 1 60 60 VAL N N 15 109.187 0.00 . 1 . . . . . 55 VAL N . 51746 1 123 . 1 . 1 61 61 SER H H 1 8.668 0.00 . 1 . . . . . 56 SER HN . 51746 1 124 . 1 . 1 61 61 SER N N 15 114.143 0.00 . 1 . . . . . 56 SER N . 51746 1 125 . 1 . 1 62 62 LEU H H 1 9.338 0.00 . 1 . . . . . 57 LEU HN . 51746 1 126 . 1 . 1 62 62 LEU N N 15 129.467 0.00 . 1 . . . . . 57 LEU N . 51746 1 127 . 1 . 1 63 63 GLY H H 1 8.532 0.00 . 1 . . . . . 58 GLY HN . 51746 1 128 . 1 . 1 63 63 GLY N N 15 110.589 0.00 . 1 . . . . . 58 GLY N . 51746 1 129 . 1 . 1 64 64 ASN H H 1 7.961 0.00 . 1 . . . . . 59 ASN HN . 51746 1 130 . 1 . 1 64 64 ASN HD21 H 1 7.337 0.00 . 2 . . . . . 59 ASN HD21 . 51746 1 131 . 1 . 1 64 64 ASN N N 15 118.093 0.00 . 1 . . . . . 59 ASN N . 51746 1 132 . 1 . 1 64 64 ASN ND2 N 15 112.631 0.00 . 1 . . . . . 59 ASN ND2 . 51746 1 133 . 1 . 1 65 65 LEU H H 1 8.229 0.00 . 1 . . . . . 60 LEU HN . 51746 1 134 . 1 . 1 65 65 LEU N N 15 122.584 0.00 . 1 . . . . . 60 LEU N . 51746 1 135 . 1 . 1 66 66 GLU H H 1 8.583 0.00 . 1 . . . . . 61 GLU HN . 51746 1 136 . 1 . 1 66 66 GLU N N 15 120.843 0.00 . 1 . . . . . 61 GLU N . 51746 1 stop_ save_