################################### # 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 51745 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Abp-SH3 100mM' _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' . . . 51745 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 . . 51745 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 8.578 0.00 . 1 . . . . . -1 LYS HN . 51745 1 2 . 1 . 1 4 4 LYS N N 15 123.145 0.00 . 1 . . . . . -1 LYS N . 51745 1 3 . 1 . 1 6 6 ASN H H 1 8.676 0.00 . 1 . . . . . 1 ASN HN . 51745 1 4 . 1 . 1 6 6 ASN N N 15 122.335 0.00 . 1 . . . . . 1 ASN N . 51745 1 5 . 1 . 1 8 8 TRP H H 1 7.644 0.00 . 1 . . . . . 3 TRP HN . 51745 1 6 . 1 . 1 8 8 TRP HE1 H 1 10.152 0.00 . 1 . . . . . 3 TRP HE1 . 51745 1 7 . 1 . 1 8 8 TRP N N 15 116.712 0.00 . 1 . . . . . 3 TRP N . 51745 1 8 . 1 . 1 8 8 TRP NE1 N 15 130.220 0.00 . 1 . . . . . 3 TRP NE1 . 51745 1 9 . 1 . 1 9 9 ALA H H 1 10.159 0.00 . 1 . . . . . 4 ALA HN . 51745 1 10 . 1 . 1 9 9 ALA N N 15 121.653 0.00 . 1 . . . . . 4 ALA N . 51745 1 11 . 1 . 1 10 10 THR H H 1 8.285 0.00 . 1 . . . . . 5 THR HN . 51745 1 12 . 1 . 1 10 10 THR N N 15 113.108 0.00 . 1 . . . . . 5 THR N . 51745 1 13 . 1 . 1 11 11 ALA H H 1 8.919 0.00 . 1 . . . . . 6 ALA HN . 51745 1 14 . 1 . 1 11 11 ALA N N 15 127.593 0.00 . 1 . . . . . 6 ALA N . 51745 1 15 . 1 . 1 12 12 GLU H H 1 9.408 0.00 . 1 . . . . . 7 GLU HN . 51745 1 16 . 1 . 1 12 12 GLU N N 15 125.589 0.00 . 1 . . . . . 7 GLU N . 51745 1 17 . 1 . 1 13 13 TYR H H 1 7.431 0.00 . 1 . . . . . 8 TYR HN . 51745 1 18 . 1 . 1 13 13 TYR N N 15 114.203 0.00 . 1 . . . . . 8 TYR N . 51745 1 19 . 1 . 1 14 14 ASP H H 1 8.497 0.00 . 1 . . . . . 9 ASP HN . 51745 1 20 . 1 . 1 14 14 ASP N N 15 118.773 0.00 . 1 . . . . . 9 ASP N . 51745 1 21 . 1 . 1 15 15 TYR H H 1 8.246 0.00 . 1 . . . . . 10 TYR HN . 51745 1 22 . 1 . 1 15 15 TYR N N 15 121.167 0.00 . 1 . . . . . 10 TYR N . 51745 1 23 . 1 . 1 16 16 ASP H H 1 7.196 0.00 . 1 . . . . . 11 ASP HN . 51745 1 24 . 1 . 1 16 16 ASP N N 15 126.402 0.00 . 1 . . . . . 11 ASP N . 51745 1 25 . 1 . 1 17 17 ALA H H 1 7.627 0.00 . 1 . . . . . 12 ALA HN . 51745 1 26 . 1 . 1 17 17 ALA N N 15 124.155 0.00 . 1 . . . . . 12 ALA N . 51745 1 27 . 1 . 1 18 18 ALA H H 1 9.098 0.00 . 1 . . . . . 13 ALA HN . 51745 1 28 . 1 . 1 18 18 ALA N N 15 126.288 0.00 . 1 . . . . . 13 ALA N . 51745 1 29 . 1 . 1 19 19 GLU H H 1 7.027 0.00 . 1 . . . . . 14 GLU HN . 51745 1 30 . 1 . 1 19 19 GLU N N 15 114.287 0.00 . 1 . . . . . 14 GLU N . 51745 1 31 . 1 . 1 20 20 ASP H H 1 9.029 0.00 . 1 . . . . . 15 ASP HN . 51745 1 32 . 1 . 1 20 20 ASP N N 15 120.079 0.00 . 1 . . . . . 15 ASP N . 51745 1 33 . 1 . 1 21 21 ASN H H 1 7.904 0.00 . 1 . . . . . 16 ASN HN . 51745 1 34 . 1 . 1 21 21 ASN HD21 H 1 6.973 0.00 . 2 . . . . . 16 ASN HD21 . 51745 1 35 . 1 . 1 21 21 ASN N N 15 114.507 0.00 . 1 . . . . . 16 ASN N . 51745 1 36 . 1 . 1 21 21 ASN ND2 N 15 109.550 0.00 . 1 . . . . . 16 ASN ND2 . 51745 1 37 . 1 . 1 22 22 GLU H H 1 7.541 0.00 . 1 . . . . . 17 GLU HN . 51745 1 38 . 1 . 1 22 22 GLU N N 15 118.885 0.00 . 1 . . . . . 17 GLU N . 51745 1 39 . 1 . 1 23 23 LEU H H 1 8.816 0.00 . 1 . . . . . 18 LEU HN . 51745 1 40 . 1 . 1 23 23 LEU N N 15 122.894 0.00 . 1 . . . . . 18 LEU N . 51745 1 41 . 1 . 1 24 24 THR H H 1 7.351 0.00 . 1 . . . . . 19 THR HN . 51745 1 42 . 1 . 1 24 24 THR N N 15 114.772 0.00 . 1 . . . . . 19 THR N . 51745 1 43 . 1 . 1 25 25 PHE H H 1 9.038 0.00 . 1 . . . . . 20 PHE HN . 51745 1 44 . 1 . 1 25 25 PHE N N 15 120.763 0.00 . 1 . . . . . 20 PHE N . 51745 1 45 . 1 . 1 26 26 VAL H H 1 9.244 0.00 . 1 . . . . . 21 VAL HN . 51745 1 46 . 1 . 1 26 26 VAL N N 15 116.942 0.00 . 1 . . . . . 21 VAL N . 51745 1 47 . 1 . 1 27 27 GLU H H 1 8.800 0.00 . 1 . . . . . 22 GLU HN . 51745 1 48 . 1 . 1 27 27 GLU N N 15 120.876 0.00 . 1 . . . . . 22 GLU N . 51745 1 49 . 1 . 1 28 28 ASN H H 1 8.923 0.00 . 1 . . . . . 23 ASN HN . 51745 1 50 . 1 . 1 28 28 ASN HD21 H 1 7.266 0.00 . 2 . . . . . 23 ASN HD21 . 51745 1 51 . 1 . 1 28 28 ASN N N 15 117.562 0.00 . 1 . . . . . 23 ASN N . 51745 1 52 . 1 . 1 28 28 ASN ND2 N 15 113.757 0.00 . 1 . . . . . 23 ASN ND2 . 51745 1 53 . 1 . 1 29 29 ASP H H 1 8.637 0.00 . 1 . . . . . 24 ASP HN . 51745 1 54 . 1 . 1 29 29 ASP N N 15 122.808 0.00 . 1 . . . . . 24 ASP N . 51745 1 55 . 1 . 1 30 30 LYS H H 1 8.176 0.00 . 1 . . . . . 25 LYS HN . 51745 1 56 . 1 . 1 30 30 LYS N N 15 120.378 0.00 . 1 . . . . . 25 LYS N . 51745 1 57 . 1 . 1 31 31 ILE H H 1 9.296 0.00 . 1 . . . . . 26 ILE HN . 51745 1 58 . 1 . 1 31 31 ILE N N 15 131.025 0.00 . 1 . . . . . 26 ILE N . 51745 1 59 . 1 . 1 32 32 ILE H H 1 9.846 0.00 . 1 . . . . . 27 ILE HN . 51745 1 60 . 1 . 1 32 32 ILE N N 15 119.281 0.00 . 1 . . . . . 27 ILE N . 51745 1 61 . 1 . 1 33 33 ASN H H 1 9.228 0.00 . 1 . . . . . 28 ASN HN . 51745 1 62 . 1 . 1 33 33 ASN HD21 H 1 7.297 0.00 . 2 . . . . . 28 ASN HD21 . 51745 1 63 . 1 . 1 33 33 ASN N N 15 115.897 0.00 . 1 . . . . . 28 ASN N . 51745 1 64 . 1 . 1 33 33 ASN ND2 N 15 115.530 0.00 . 1 . . . . . 28 ASN ND2 . 51745 1 65 . 1 . 1 34 34 ILE H H 1 7.910 0.00 . 1 . . . . . 29 ILE HN . 51745 1 66 . 1 . 1 34 34 ILE N N 15 116.590 0.00 . 1 . . . . . 29 ILE N . 51745 1 67 . 1 . 1 35 35 GLU H H 1 9.246 0.00 . 1 . . . . . 30 GLU HN . 51745 1 68 . 1 . 1 35 35 GLU N N 15 125.812 0.00 . 1 . . . . . 30 GLU N . 51745 1 69 . 1 . 1 36 36 PHE H H 1 8.538 0.00 . 1 . . . . . 31 PHE HN . 51745 1 70 . 1 . 1 36 36 PHE N N 15 126.590 0.00 . 1 . . . . . 31 PHE N . 51745 1 71 . 1 . 1 37 37 VAL H H 1 7.627 0.00 . 1 . . . . . 32 VAL HN . 51745 1 72 . 1 . 1 37 37 VAL N N 15 124.155 0.00 . 1 . . . . . 32 VAL N . 51745 1 73 . 1 . 1 38 38 ASP H H 1 8.639 0.00 . 1 . . . . . 33 ASP HN . 51745 1 74 . 1 . 1 38 38 ASP N N 15 118.945 0.00 . 1 . . . . . 33 ASP N . 51745 1 75 . 1 . 1 39 39 ASP H H 1 8.304 0.00 . 1 . . . . . 34 ASP HN . 51745 1 76 . 1 . 1 39 39 ASP N N 15 115.202 0.00 . 1 . . . . . 34 ASP N . 51745 1 77 . 1 . 1 40 40 ASP H H 1 8.789 0.00 . 1 . . . . . 35 ASP HN . 51745 1 78 . 1 . 1 40 40 ASP N N 15 117.671 0.00 . 1 . . . . . 35 ASP N . 51745 1 79 . 1 . 1 41 41 TRP H H 1 8.140 0.00 . 1 . . . . . 36 TRP HN . 51745 1 80 . 1 . 1 41 41 TRP HE1 H 1 9.988 0.00 . 1 . . . . . 36 TRP HE1 . 51745 1 81 . 1 . 1 41 41 TRP N N 15 123.232 0.00 . 1 . . . . . 36 TRP N . 51745 1 82 . 1 . 1 41 41 TRP NE1 N 15 128.442 0.00 . 1 . . . . . 36 TRP NE1 . 51745 1 83 . 1 . 1 42 42 TRP H H 1 8.287 0.00 . 1 . . . . . 37 TRP HN . 51745 1 84 . 1 . 1 42 42 TRP HE1 H 1 9.668 0.00 . 1 . . . . . 37 TRP HE1 . 51745 1 85 . 1 . 1 42 42 TRP N N 15 121.676 0.00 . 1 . . . . . 37 TRP N . 51745 1 86 . 1 . 1 42 42 TRP NE1 N 15 128.379 0.00 . 1 . . . . . 37 TRP NE1 . 51745 1 87 . 1 . 1 43 43 LEU H H 1 8.678 0.00 . 1 . . . . . 38 LEU HN . 51745 1 88 . 1 . 1 43 43 LEU N N 15 121.355 0.00 . 1 . . . . . 38 LEU N . 51745 1 89 . 1 . 1 44 44 GLY H H 1 8.766 0.00 . 1 . . . . . 39 GLY HN . 51745 1 90 . 1 . 1 44 44 GLY N N 15 109.245 0.00 . 1 . . . . . 39 GLY N . 51745 1 91 . 1 . 1 45 45 GLU H H 1 8.577 0.00 . 1 . . . . . 40 GLU HN . 51745 1 92 . 1 . 1 45 45 GLU N N 15 120.025 0.00 . 1 . . . . . 40 GLU N . 51745 1 93 . 1 . 1 46 46 LEU H H 1 9.539 0.00 . 1 . . . . . 41 LEU HN . 51745 1 94 . 1 . 1 46 46 LEU N N 15 126.464 0.00 . 1 . . . . . 41 LEU N . 51745 1 95 . 1 . 1 47 47 GLU H H 1 8.181 0.00 . 1 . . . . . 42 GLU HN . 51745 1 96 . 1 . 1 47 47 GLU N N 15 129.573 0.00 . 1 . . . . . 42 GLU N . 51745 1 97 . 1 . 1 48 48 LYS H H 1 9.265 0.00 . 1 . . . . . 43 LYS HN . 51745 1 98 . 1 . 1 48 48 LYS N N 15 113.772 0.00 . 1 . . . . . 43 LYS N . 51745 1 99 . 1 . 1 49 49 ASP H H 1 6.814 0.00 . 1 . . . . . 44 ASP HN . 51745 1 100 . 1 . 1 49 49 ASP N N 15 114.448 0.00 . 1 . . . . . 44 ASP N . 51745 1 101 . 1 . 1 50 50 GLY H H 1 8.411 0.00 . 1 . . . . . 45 GLY HN . 51745 1 102 . 1 . 1 50 50 GLY N N 15 109.897 0.00 . 1 . . . . . 45 GLY N . 51745 1 103 . 1 . 1 51 51 SER H H 1 8.693 0.00 . 1 . . . . . 46 SER HN . 51745 1 104 . 1 . 1 51 51 SER N N 15 118.441 0.00 . 1 . . . . . 46 SER N . 51745 1 105 . 1 . 1 52 52 LYS H H 1 8.397 0.00 . 1 . . . . . 47 LYS HN . 51745 1 106 . 1 . 1 52 52 LYS N N 15 119.695 0.00 . 1 . . . . . 47 LYS N . 51745 1 107 . 1 . 1 53 53 GLY H H 1 8.710 0.00 . 1 . . . . . 48 GLY HN . 51745 1 108 . 1 . 1 53 53 GLY N N 15 109.055 0.00 . 1 . . . . . 48 GLY N . 51745 1 109 . 1 . 1 54 54 LEU H H 1 8.822 0.00 . 1 . . . . . 49 LEU HN . 51745 1 110 . 1 . 1 54 54 LEU N N 15 120.657 0.00 . 1 . . . . . 49 LEU N . 51745 1 111 . 1 . 1 55 55 PHE H H 1 9.265 0.00 . 1 . . . . . 50 PHE HN . 51745 1 112 . 1 . 1 55 55 PHE N N 15 115.347 0.00 . 1 . . . . . 50 PHE N . 51745 1 113 . 1 . 1 57 57 SER H H 1 7.633 0.00 . 1 . . . . . 52 SER HN . 51745 1 114 . 1 . 1 57 57 SER N N 15 122.022 0.00 . 1 . . . . . 52 SER N . 51745 1 115 . 1 . 1 58 58 ASN H H 1 8.055 0.00 . 1 . . . . . 53 ASN HN . 51745 1 116 . 1 . 1 58 58 ASN HD21 H 1 6.979 0.00 . 2 . . . . . 53 ASN HD21 . 51745 1 117 . 1 . 1 58 58 ASN N N 15 115.518 0.00 . 1 . . . . . 53 ASN N . 51745 1 118 . 1 . 1 58 58 ASN ND2 N 15 111.294 0.00 . 1 . . . . . 53 ASN ND2 . 51745 1 119 . 1 . 1 59 59 TYR H H 1 7.836 0.00 . 1 . . . . . 54 TYR HN . 51745 1 120 . 1 . 1 59 59 TYR N N 15 119.251 0.00 . 1 . . . . . 54 TYR N . 51745 1 121 . 1 . 1 60 60 VAL H H 1 7.400 0.00 . 1 . . . . . 55 VAL HN . 51745 1 122 . 1 . 1 60 60 VAL N N 15 109.082 0.00 . 1 . . . . . 55 VAL N . 51745 1 123 . 1 . 1 61 61 SER H H 1 8.601 0.00 . 1 . . . . . 56 SER HN . 51745 1 124 . 1 . 1 61 61 SER N N 15 114.011 0.00 . 1 . . . . . 56 SER N . 51745 1 125 . 1 . 1 62 62 LEU H H 1 9.267 0.00 . 1 . . . . . 57 LEU HN . 51745 1 126 . 1 . 1 62 62 LEU N N 15 129.346 0.00 . 1 . . . . . 57 LEU N . 51745 1 127 . 1 . 1 63 63 GLY H H 1 8.444 0.00 . 1 . . . . . 58 GLY HN . 51745 1 128 . 1 . 1 63 63 GLY N N 15 110.549 0.00 . 1 . . . . . 58 GLY N . 51745 1 129 . 1 . 1 64 64 ASN H H 1 7.909 0.00 . 1 . . . . . 59 ASN HN . 51745 1 130 . 1 . 1 64 64 ASN HD21 H 1 7.250 0.00 . 2 . . . . . 59 ASN HD21 . 51745 1 131 . 1 . 1 64 64 ASN N N 15 118.015 0.00 . 1 . . . . . 59 ASN N . 51745 1 132 . 1 . 1 64 64 ASN ND2 N 15 112.358 0.00 . 1 . . . . . 59 ASN ND2 . 51745 1 133 . 1 . 1 65 65 LEU H H 1 8.188 0.00 . 1 . . . . . 60 LEU HN . 51745 1 134 . 1 . 1 65 65 LEU N N 15 122.628 0.00 . 1 . . . . . 60 LEU N . 51745 1 135 . 1 . 1 66 66 GLU H H 1 8.505 0.00 . 1 . . . . . 61 GLU HN . 51745 1 136 . 1 . 1 66 66 GLU N N 15 120.759 0.00 . 1 . . . . . 61 GLU N . 51745 1 stop_ save_