################################### # 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 51583 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name TBP_pH74 _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 '3D HNCO' . . . 51583 1 2 '3D HN(CA)CO' . . . 51583 1 3 '3D HN(CO)CA' . . . 51583 1 4 '3D HNCA' . . . 51583 1 5 '3D HN(CO)CACB' . . . 51583 1 6 '2D CACO' . . . 51583 1 7 '2D CON' . . . 51583 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 . . 51583 1 2 $software_2 . . 51583 1 3 $software_3 . . 51583 1 4 $software_4 . . 51583 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 3 3 ASN HD21 H 1 7.769 0.000 . 1 . . . . . 51 ASN HD21 . 51583 1 2 . 1 . 1 3 3 ASN ND2 N 15 113.425 0.000 . 1 . . . . . 51 ASN ND2 . 51583 1 3 . 1 . 1 4 4 SER C C 13 174.735 0.003 . 1 . . . . . 52 SER C . 51583 1 4 . 1 . 1 4 4 SER CA C 13 58.871 0.084 . 1 . . . . . 52 SER CA . 51583 1 5 . 1 . 1 5 5 LEU H H 1 8.430 0.001 . 1 . . . . . 53 LEU H . 51583 1 6 . 1 . 1 5 5 LEU C C 13 178.062 0.005 . 1 . . . . . 53 LEU C . 51583 1 7 . 1 . 1 5 5 LEU CA C 13 55.722 0.019 . 1 . . . . . 53 LEU CA . 51583 1 8 . 1 . 1 5 5 LEU N N 15 123.915 0.010 . 1 . . . . . 53 LEU N . 51583 1 9 . 1 . 1 6 6 SER H H 1 8.695 0.000 . 1 . . . . . 54 SER H . 51583 1 10 . 1 . 1 6 6 SER C C 13 175.392 0.003 . 1 . . . . . 54 SER C . 51583 1 11 . 1 . 1 6 6 SER CA C 13 58.719 0.029 . 1 . . . . . 54 SER CA . 51583 1 12 . 1 . 1 6 6 SER N N 15 117.848 0.036 . 1 . . . . . 54 SER N . 51583 1 13 . 1 . 1 7 7 ILE H H 1 8.344 0.001 . 1 . . . . . 55 ILE H . 51583 1 14 . 1 . 1 7 7 ILE C C 13 178.063 0.013 . 1 . . . . . 55 ILE C . 51583 1 15 . 1 . 1 7 7 ILE CA C 13 63.832 0.026 . 1 . . . . . 55 ILE CA . 51583 1 16 . 1 . 1 7 7 ILE N N 15 122.598 0.003 . 1 . . . . . 55 ILE N . 51583 1 17 . 1 . 1 8 8 LEU H H 1 8.071 0.001 . 1 . . . . . 56 LEU H . 51583 1 18 . 1 . 1 8 8 LEU C C 13 179.241 0.005 . 1 . . . . . 56 LEU C . 51583 1 19 . 1 . 1 8 8 LEU CA C 13 57.433 0.025 . 1 . . . . . 56 LEU CA . 51583 1 20 . 1 . 1 8 8 LEU N N 15 122.201 0.019 . 1 . . . . . 56 LEU N . 51583 1 21 . 1 . 1 9 9 GLU H H 1 8.205 0.001 . 1 . . . . . 57 GLU H . 51583 1 22 . 1 . 1 9 9 GLU C C 13 179.330 0.002 . 1 . . . . . 57 GLU C . 51583 1 23 . 1 . 1 9 9 GLU CA C 13 58.954 0.003 . 1 . . . . . 57 GLU CA . 51583 1 24 . 1 . 1 9 9 GLU N N 15 120.024 0.004 . 1 . . . . . 57 GLU N . 51583 1 25 . 1 . 1 10 10 GLU H H 1 8.437 0.000 . 1 . . . . . 58 GLU H . 51583 1 26 . 1 . 1 10 10 GLU C C 13 178.666 0.001 . 1 . . . . . 58 GLU C . 51583 1 27 . 1 . 1 10 10 GLU CA C 13 58.822 0.041 . 1 . . . . . 58 GLU CA . 51583 1 28 . 1 . 1 10 10 GLU N N 15 121.349 0.041 . 1 . . . . . 58 GLU N . 51583 1 29 . 1 . 1 11 11 GLN H H 1 8.280 0.002 . 1 . . . . . 59 GLN H . 51583 1 30 . 1 . 1 11 11 GLN HE21 H 1 7.589 0.000 . 1 . . . . . 59 GLN HE21 . 51583 1 31 . 1 . 1 11 11 GLN C C 13 178.846 0.005 . 1 . . . . . 59 GLN C . 51583 1 32 . 1 . 1 11 11 GLN CA C 13 58.683 0.017 . 1 . . . . . 59 GLN CA . 51583 1 33 . 1 . 1 11 11 GLN N N 15 120.060 0.032 . 1 . . . . . 59 GLN N . 51583 1 34 . 1 . 1 11 11 GLN NE2 N 15 111.743 0.002 . 1 . . . . . 59 GLN NE2 . 51583 1 35 . 1 . 1 12 12 GLN H H 1 8.330 0.000 . 1 . . . . . 60 GLN H . 51583 1 36 . 1 . 1 12 12 GLN HE21 H 1 7.592 0.000 . 1 . . . . . 60 GLN HE21 . 51583 1 37 . 1 . 1 12 12 GLN C C 13 178.297 0.004 . 1 . . . . . 60 GLN C . 51583 1 38 . 1 . 1 12 12 GLN CA C 13 58.449 0.001 . 1 . . . . . 60 GLN CA . 51583 1 39 . 1 . 1 12 12 GLN N N 15 119.608 0.024 . 1 . . . . . 60 GLN N . 51583 1 40 . 1 . 1 12 12 GLN NE2 N 15 111.855 0.001 . 1 . . . . . 60 GLN NE2 . 51583 1 41 . 1 . 1 13 13 ARG H H 1 8.190 0.001 . 1 . . . . . 61 ARG H . 51583 1 42 . 1 . 1 13 13 ARG C C 13 178.785 0.007 . 1 . . . . . 61 ARG C . 51583 1 43 . 1 . 1 13 13 ARG CA C 13 58.878 0.055 . 1 . . . . . 61 ARG CA . 51583 1 44 . 1 . 1 13 13 ARG N N 15 121.007 0.013 . 1 . . . . . 61 ARG N . 51583 1 45 . 1 . 1 14 14 GLN H H 1 8.264 0.001 . 1 . . . . . 62 GLN H . 51583 1 46 . 1 . 1 14 14 GLN HE21 H 1 7.757 0.000 . 1 . . . . . 62 GLN HE21 . 51583 1 47 . 1 . 1 14 14 GLN C C 13 178.280 0.002 . 1 . . . . . 62 GLN C . 51583 1 48 . 1 . 1 14 14 GLN CA C 13 58.320 0.001 . 1 . . . . . 62 GLN CA . 51583 1 49 . 1 . 1 14 14 GLN N N 15 119.415 0.013 . 1 . . . . . 62 GLN N . 51583 1 50 . 1 . 1 14 14 GLN NE2 N 15 112.440 0.001 . 1 . . . . . 62 GLN NE2 . 51583 1 51 . 1 . 1 15 15 GLN H H 1 8.228 0.003 . 1 . . . . . 63 GLN H . 51583 1 52 . 1 . 1 15 15 GLN HE21 H 1 7.601 0.000 . 1 . . . . . 63 GLN HE21 . 51583 1 53 . 1 . 1 15 15 GLN C C 13 178.070 0.004 . 1 . . . . . 63 GLN C . 51583 1 54 . 1 . 1 15 15 GLN CA C 13 58.122 0.029 . 1 . . . . . 63 GLN CA . 51583 1 55 . 1 . 1 15 15 GLN N N 15 119.869 0.016 . 1 . . . . . 63 GLN N . 51583 1 56 . 1 . 1 15 15 GLN NE2 N 15 112.085 0.000 . 1 . . . . . 63 GLN NE2 . 51583 1 57 . 1 . 1 16 16 GLN H H 1 8.247 0.001 . 1 . . . . . 64 GLN H . 51583 1 58 . 1 . 1 16 16 GLN HE21 H 1 7.611 0.000 . 1 . . . . . 64 GLN HE21 . 51583 1 59 . 1 . 1 16 16 GLN C C 13 177.952 0.009 . 1 . . . . . 64 GLN C . 51583 1 60 . 1 . 1 16 16 GLN CA C 13 57.947 0.019 . 1 . . . . . 64 GLN CA . 51583 1 61 . 1 . 1 16 16 GLN N N 15 119.806 0.010 . 1 . . . . . 64 GLN N . 51583 1 62 . 1 . 1 16 16 GLN NE2 N 15 112.247 0.000 . 1 . . . . . 64 GLN NE2 . 51583 1 63 . 1 . 1 17 17 GLN H H 1 8.250 0.002 . 1 . . . . . 65 GLN H . 51583 1 64 . 1 . 1 17 17 GLN HE21 H 1 7.609 0.000 . 1 . . . . . 65 GLN HE21 . 51583 1 65 . 1 . 1 17 17 GLN C C 13 177.766 0.007 . 1 . . . . . 65 GLN C . 51583 1 66 . 1 . 1 17 17 GLN CA C 13 57.800 0.019 . 1 . . . . . 65 GLN CA . 51583 1 67 . 1 . 1 17 17 GLN N N 15 119.862 0.012 . 1 . . . . . 65 GLN N . 51583 1 68 . 1 . 1 17 17 GLN NE2 N 15 112.326 0.000 . 1 . . . . . 65 GLN NE2 . 51583 1 69 . 1 . 1 18 18 GLN H H 1 8.262 0.002 . 1 . . . . . 66 GLN H . 51583 1 70 . 1 . 1 18 18 GLN HE21 H 1 7.613 0.000 . 1 . . . . . 66 GLN HE21 . 51583 1 71 . 1 . 1 18 18 GLN C C 13 177.655 0.004 . 1 . . . . . 66 GLN C . 51583 1 72 . 1 . 1 18 18 GLN CA C 13 57.596 0.000 . 1 . . . . . 66 GLN CA . 51583 1 73 . 1 . 1 18 18 GLN N N 15 119.964 0.016 . 1 . . . . . 66 GLN N . 51583 1 74 . 1 . 1 18 18 GLN NE2 N 15 112.372 0.000 . 1 . . . . . 66 GLN NE2 . 51583 1 75 . 1 . 1 19 19 GLN H H 1 8.269 0.002 . 1 . . . . . 67 GLN H . 51583 1 76 . 1 . 1 19 19 GLN HE21 H 1 7.616 0.000 . 1 . . . . . 67 GLN HE21 . 51583 1 77 . 1 . 1 19 19 GLN C C 13 177.511 0.004 . 1 . . . . . 67 GLN C . 51583 1 78 . 1 . 1 19 19 GLN CA C 13 57.444 0.002 . 1 . . . . . 67 GLN CA . 51583 1 79 . 1 . 1 19 19 GLN N N 15 119.997 0.012 . 1 . . . . . 67 GLN N . 51583 1 80 . 1 . 1 19 19 GLN NE2 N 15 112.433 0.000 . 1 . . . . . 67 GLN NE2 . 51583 1 81 . 1 . 1 20 20 GLN H H 1 8.287 0.002 . 1 . . . . . 68 GLN H . 51583 1 82 . 1 . 1 20 20 GLN HE21 H 1 7.618 0.000 . 1 . . . . . 68 GLN HE21 . 51583 1 83 . 1 . 1 20 20 GLN C C 13 177.359 0.006 . 1 . . . . . 68 GLN C . 51583 1 84 . 1 . 1 20 20 GLN CA C 13 57.289 0.006 . 1 . . . . . 68 GLN CA . 51583 1 85 . 1 . 1 20 20 GLN N N 15 120.069 0.009 . 1 . . . . . 68 GLN N . 51583 1 86 . 1 . 1 20 20 GLN NE2 N 15 112.492 0.000 . 1 . . . . . 68 GLN NE2 . 51583 1 87 . 1 . 1 21 21 GLN H H 1 8.303 0.000 . 1 . . . . . 69 GLN H . 51583 1 88 . 1 . 1 21 21 GLN HE21 H 1 7.620 0.000 . 1 . . . . . 69 GLN HE21 . 51583 1 89 . 1 . 1 21 21 GLN C C 13 177.194 0.001 . 1 . . . . . 69 GLN C . 51583 1 90 . 1 . 1 21 21 GLN CA C 13 57.077 0.001 . 1 . . . . . 69 GLN CA . 51583 1 91 . 1 . 1 21 21 GLN N N 15 120.167 0.026 . 1 . . . . . 69 GLN N . 51583 1 92 . 1 . 1 21 21 GLN NE2 N 15 112.564 0.000 . 1 . . . . . 69 GLN NE2 . 51583 1 93 . 1 . 1 22 22 GLN H H 1 8.325 0.001 . 1 . . . . . 70 GLN H . 51583 1 94 . 1 . 1 22 22 GLN HE21 H 1 7.622 0.000 . 1 . . . . . 70 GLN HE21 . 51583 1 95 . 1 . 1 22 22 GLN C C 13 177.039 0.006 . 1 . . . . . 70 GLN C . 51583 1 96 . 1 . 1 22 22 GLN CA C 13 56.939 0.002 . 1 . . . . . 70 GLN CA . 51583 1 97 . 1 . 1 22 22 GLN N N 15 120.257 0.012 . 1 . . . . . 70 GLN N . 51583 1 98 . 1 . 1 22 22 GLN NE2 N 15 112.605 0.000 . 1 . . . . . 70 GLN NE2 . 51583 1 99 . 1 . 1 23 23 GLN H H 1 8.345 0.000 . 1 . . . . . 71 GLN H . 51583 1 100 . 1 . 1 23 23 GLN HE21 H 1 7.627 0.000 . 1 . . . . . 71 GLN HE21 . 51583 1 101 . 1 . 1 23 23 GLN C C 13 176.840 0.003 . 1 . . . . . 71 GLN C . 51583 1 102 . 1 . 1 23 23 GLN CA C 13 56.696 0.054 . 1 . . . . . 71 GLN CA . 51583 1 103 . 1 . 1 23 23 GLN N N 15 120.336 0.016 . 1 . . . . . 71 GLN N . 51583 1 104 . 1 . 1 23 23 GLN NE2 N 15 112.684 0.001 . 1 . . . . . 71 GLN NE2 . 51583 1 105 . 1 . 1 24 24 GLN H H 1 8.359 0.001 . 1 . . . . . 72 GLN H . 51583 1 106 . 1 . 1 24 24 GLN HE21 H 1 7.634 0.000 . 1 . . . . . 72 GLN HE21 . 51583 1 107 . 1 . 1 24 24 GLN C C 13 176.505 0.001 . 1 . . . . . 72 GLN C . 51583 1 108 . 1 . 1 24 24 GLN CA C 13 56.475 0.035 . 1 . . . . . 72 GLN CA . 51583 1 109 . 1 . 1 24 24 GLN N N 15 120.479 0.025 . 1 . . . . . 72 GLN N . 51583 1 110 . 1 . 1 24 24 GLN NE2 N 15 112.841 0.005 . 1 . . . . . 72 GLN NE2 . 51583 1 111 . 1 . 1 25 25 GLN H H 1 8.374 0.000 . 1 . . . . . 73 GLN H . 51583 1 112 . 1 . 1 25 25 GLN HE21 H 1 7.642 0.000 . 1 . . . . . 73 GLN HE21 . 51583 1 113 . 1 . 1 25 25 GLN C C 13 176.160 0.009 . 1 . . . . . 73 GLN C . 51583 1 114 . 1 . 1 25 25 GLN CA C 13 56.145 0.019 . 1 . . . . . 73 GLN CA . 51583 1 115 . 1 . 1 25 25 GLN N N 15 120.701 0.026 . 1 . . . . . 73 GLN N . 51583 1 116 . 1 . 1 25 25 GLN NE2 N 15 112.926 0.000 . 1 . . . . . 73 GLN NE2 . 51583 1 117 . 1 . 1 26 26 GLN H H 1 8.397 0.001 . 1 . . . . . 74 GLN H . 51583 1 118 . 1 . 1 26 26 GLN HE21 H 1 7.654 0.000 . 1 . . . . . 74 GLN HE21 . 51583 1 119 . 1 . 1 26 26 GLN C C 13 175.869 0.003 . 1 . . . . . 74 GLN C . 51583 1 120 . 1 . 1 26 26 GLN CA C 13 55.871 0.055 . 1 . . . . . 74 GLN CA . 51583 1 121 . 1 . 1 26 26 GLN N N 15 121.384 0.008 . 1 . . . . . 74 GLN N . 51583 1 122 . 1 . 1 26 26 GLN NE2 N 15 113.079 0.002 . 1 . . . . . 74 GLN NE2 . 51583 1 123 . 1 . 1 27 27 LYS H H 1 8.397 0.000 . 1 . . . . . 75 LYS H . 51583 1 124 . 1 . 1 27 27 LYS C C 13 176.014 0.001 . 1 . . . . . 75 LYS C . 51583 1 125 . 1 . 1 27 27 LYS CA C 13 56.379 0.021 . 1 . . . . . 75 LYS CA . 51583 1 126 . 1 . 1 27 27 LYS N N 15 123.476 0.005 . 1 . . . . . 75 LYS N . 51583 1 127 . 1 . 1 28 28 LYS H H 1 8.408 0.001 . 1 . . . . . 76 LYS H . 51583 1 128 . 1 . 1 28 28 LYS C C 13 175.193 0.003 . 1 . . . . . 76 LYS C . 51583 1 129 . 1 . 1 28 28 LYS CA C 13 56.050 0.025 . 1 . . . . . 76 LYS CA . 51583 1 130 . 1 . 1 28 28 LYS N N 15 123.737 0.044 . 1 . . . . . 76 LYS N . 51583 1 131 . 1 . 1 29 29 TYR H H 1 7.877 0.002 . 1 . . . . . 77 TYR H . 51583 1 132 . 1 . 1 29 29 TYR C C 13 180.459 0.001 . 1 . . . . . 77 TYR C . 51583 1 133 . 1 . 1 29 29 TYR CA C 13 59.161 0.036 . 1 . . . . . 77 TYR CA . 51583 1 134 . 1 . 1 29 29 TYR N N 15 126.381 0.012 . 1 . . . . . 77 TYR N . 51583 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 51583 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name TBP_pH28 _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 8 '3D HNCO' . . . 51583 2 9 '3D HN(CA)CO' . . . 51583 2 10 '3D HN(CO)CA' . . . 51583 2 11 '3D HNCA' . . . 51583 2 12 '3D HN(CO)CACB' . . . 51583 2 13 '2D CON' . . . 51583 2 14 '2D CACO' . . . 51583 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 1 $software_1 . . 51583 2 2 $software_2 . . 51583 2 3 $software_3 . . 51583 2 4 $software_4 . . 51583 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 LYS C C 13 172.636 0.003 . 1 . . . . . 49 LYS C . 51583 2 2 . 1 . 1 1 1 LYS CA C 13 55.507 0.009 . 1 . . . . . 49 LYS CA . 51583 2 3 . 1 . 1 2 2 LYS H H 1 8.870 0.001 . 1 . . . . . 50 LYS H . 51583 2 4 . 1 . 1 2 2 LYS C C 13 176.036 0.000 . 1 . . . . . 50 LYS C . 51583 2 5 . 1 . 1 2 2 LYS CA C 13 56.535 0.004 . 1 . . . . . 50 LYS CA . 51583 2 6 . 1 . 1 2 2 LYS N N 15 124.431 0.028 . 1 . . . . . 50 LYS N . 51583 2 7 . 1 . 1 3 3 ASN H H 1 8.806 0.001 . 1 . . . . . 51 ASN H . 51583 2 8 . 1 . 1 3 3 ASN HD21 H 1 7.734 0.000 . 1 . . . . . 51 ASN HD21 . 51583 2 9 . 1 . 1 3 3 ASN C C 13 175.258 0.004 . 1 . . . . . 51 ASN C . 51583 2 10 . 1 . 1 3 3 ASN CA C 13 53.098 0.021 . 1 . . . . . 51 ASN CA . 51583 2 11 . 1 . 1 3 3 ASN N N 15 121.638 0.008 . 1 . . . . . 51 ASN N . 51583 2 12 . 1 . 1 3 3 ASN ND2 N 15 113.318 0.000 . 1 . . . . . 51 ASN ND2 . 51583 2 13 . 1 . 1 4 4 SER H H 1 8.494 0.001 . 1 . . . . . 52 SER H . 51583 2 14 . 1 . 1 4 4 SER C C 13 174.735 0.009 . 1 . . . . . 52 SER C . 51583 2 15 . 1 . 1 4 4 SER CA C 13 58.878 0.012 . 1 . . . . . 52 SER CA . 51583 2 16 . 1 . 1 4 4 SER N N 15 117.159 0.022 . 1 . . . . . 52 SER N . 51583 2 17 . 1 . 1 5 5 LEU H H 1 8.440 0.001 . 1 . . . . . 53 LEU H . 51583 2 18 . 1 . 1 5 5 LEU C C 13 177.864 0.002 . 1 . . . . . 53 LEU C . 51583 2 19 . 1 . 1 5 5 LEU CA C 13 55.890 0.016 . 1 . . . . . 53 LEU CA . 51583 2 20 . 1 . 1 5 5 LEU N N 15 124.115 0.034 . 1 . . . . . 53 LEU N . 51583 2 21 . 1 . 1 6 6 SER H H 1 8.302 0.001 . 1 . . . . . 54 SER H . 51583 2 22 . 1 . 1 6 6 SER C C 13 175.586 0.002 . 1 . . . . . 54 SER C . 51583 2 23 . 1 . 1 6 6 SER CA C 13 58.839 0.066 . 1 . . . . . 54 SER CA . 51583 2 24 . 1 . 1 6 6 SER N N 15 116.780 0.036 . 1 . . . . . 54 SER N . 51583 2 25 . 1 . 1 7 7 ILE H H 1 8.256 0.001 . 1 . . . . . 55 ILE H . 51583 2 26 . 1 . 1 7 7 ILE C C 13 177.947 0.004 . 1 . . . . . 55 ILE C . 51583 2 27 . 1 . 1 7 7 ILE CA C 13 63.623 0.014 . 1 . . . . . 55 ILE CA . 51583 2 28 . 1 . 1 7 7 ILE N N 15 122.859 0.031 . 1 . . . . . 55 ILE N . 51583 2 29 . 1 . 1 8 8 LEU H H 1 8.129 0.001 . 1 . . . . . 56 LEU H . 51583 2 30 . 1 . 1 8 8 LEU C C 13 179.228 0.004 . 1 . . . . . 56 LEU C . 51583 2 31 . 1 . 1 8 8 LEU CA C 13 57.361 0.006 . 1 . . . . . 56 LEU CA . 51583 2 32 . 1 . 1 8 8 LEU N N 15 122.380 0.039 . 1 . . . . . 56 LEU N . 51583 2 33 . 1 . 1 9 9 GLU H H 1 8.221 0.001 . 1 . . . . . 57 GLU H . 51583 2 34 . 1 . 1 9 9 GLU C C 13 178.621 0.002 . 1 . . . . . 57 GLU C . 51583 2 35 . 1 . 1 9 9 GLU CA C 13 58.010 0.001 . 1 . . . . . 57 GLU CA . 51583 2 36 . 1 . 1 9 9 GLU N N 15 118.896 0.007 . 1 . . . . . 57 GLU N . 51583 2 37 . 1 . 1 10 10 GLU H H 1 8.362 0.001 . 1 . . . . . 58 GLU H . 51583 2 38 . 1 . 1 10 10 GLU C C 13 178.093 0.003 . 1 . . . . . 58 GLU C . 51583 2 39 . 1 . 1 10 10 GLU CA C 13 58.144 0.018 . 1 . . . . . 58 GLU CA . 51583 2 40 . 1 . 1 10 10 GLU N N 15 120.462 0.011 . 1 . . . . . 58 GLU N . 51583 2 41 . 1 . 1 11 11 GLN H H 1 8.371 0.003 . 1 . . . . . 59 GLN H . 51583 2 42 . 1 . 1 11 11 GLN HE21 H 1 7.563 0.000 . 1 . . . . . 59 GLN HE21 . 51583 2 43 . 1 . 1 11 11 GLN C C 13 178.350 0.016 . 1 . . . . . 59 GLN C . 51583 2 44 . 1 . 1 11 11 GLN CA C 13 58.241 0.033 . 1 . . . . . 59 GLN CA . 51583 2 45 . 1 . 1 11 11 GLN N N 15 120.439 0.031 . 1 . . . . . 59 GLN N . 51583 2 46 . 1 . 1 11 11 GLN NE2 N 15 111.729 0.000 . 1 . . . . . 59 GLN NE2 . 51583 2 47 . 1 . 1 12 12 GLN H H 1 8.352 0.001 . 1 . . . . . 60 GLN H . 51583 2 48 . 1 . 1 12 12 GLN HE21 H 1 7.601 0.000 . 1 . . . . . 60 GLN HE21 . 51583 2 49 . 1 . 1 12 12 GLN C C 13 178.075 0.006 . 1 . . . . . 60 GLN C . 51583 2 50 . 1 . 1 12 12 GLN CA C 13 58.097 0.003 . 1 . . . . . 60 GLN CA . 51583 2 51 . 1 . 1 12 12 GLN N N 15 119.950 0.067 . 1 . . . . . 60 GLN N . 51583 2 52 . 1 . 1 12 12 GLN NE2 N 15 111.946 0.000 . 1 . . . . . 60 GLN NE2 . 51583 2 53 . 1 . 1 13 13 ARG H H 1 8.189 0.001 . 1 . . . . . 61 ARG H . 51583 2 54 . 1 . 1 13 13 ARG C C 13 178.231 0.005 . 1 . . . . . 61 ARG C . 51583 2 55 . 1 . 1 13 13 ARG CA C 13 58.394 0.039 . 1 . . . . . 61 ARG CA . 51583 2 56 . 1 . 1 13 13 ARG N N 15 120.614 0.002 . 1 . . . . . 61 ARG N . 51583 2 57 . 1 . 1 14 14 GLN H H 1 8.253 0.002 . 1 . . . . . 62 GLN H . 51583 2 58 . 1 . 1 14 14 GLN HE21 H 1 7.557 0.000 . 1 . . . . . 62 GLN HE21 . 51583 2 59 . 1 . 1 14 14 GLN C C 13 177.887 0.002 . 1 . . . . . 62 GLN C . 51583 2 60 . 1 . 1 14 14 GLN CA C 13 57.919 0.011 . 1 . . . . . 62 GLN CA . 51583 2 61 . 1 . 1 14 14 GLN N N 15 119.957 0.001 . 1 . . . . . 62 GLN N . 51583 2 62 . 1 . 1 14 14 GLN NE2 N 15 112.251 0.000 . 1 . . . . . 62 GLN NE2 . 51583 2 63 . 1 . 1 15 15 GLN H H 1 8.284 0.001 . 1 . . . . . 63 GLN H . 51583 2 64 . 1 . 1 15 15 GLN HE21 H 1 7.609 0.000 . 1 . . . . . 63 GLN HE21 . 51583 2 65 . 1 . 1 15 15 GLN C C 13 177.757 0.006 . 1 . . . . . 63 GLN C . 51583 2 66 . 1 . 1 15 15 GLN CA C 13 57.742 0.008 . 1 . . . . . 63 GLN CA . 51583 2 67 . 1 . 1 15 15 GLN N N 15 120.200 0.028 . 1 . . . . . 63 GLN N . 51583 2 68 . 1 . 1 15 15 GLN NE2 N 15 112.241 0.000 . 1 . . . . . 63 GLN NE2 . 51583 2 69 . 1 . 1 16 16 GLN H H 1 8.323 0.001 . 1 . . . . . 64 GLN H . 51583 2 70 . 1 . 1 16 16 GLN HE21 H 1 7.620 0.000 . 1 . . . . . 64 GLN HE21 . 51583 2 71 . 1 . 1 16 16 GLN C C 13 177.587 0.013 . 1 . . . . . 64 GLN C . 51583 2 72 . 1 . 1 16 16 GLN CA C 13 57.654 0.001 . 1 . . . . . 64 GLN CA . 51583 2 73 . 1 . 1 16 16 GLN N N 15 120.163 0.028 . 1 . . . . . 64 GLN N . 51583 2 74 . 1 . 1 16 16 GLN NE2 N 15 112.321 0.000 . 1 . . . . . 64 GLN NE2 . 51583 2 75 . 1 . 1 17 17 GLN H H 1 8.323 0.002 . 1 . . . . . 65 GLN H . 51583 2 76 . 1 . 1 17 17 GLN HE21 H 1 7.617 0.000 . 1 . . . . . 65 GLN HE21 . 51583 2 77 . 1 . 1 17 17 GLN C C 13 177.501 0.000 . 1 . . . . . 65 GLN C . 51583 2 78 . 1 . 1 17 17 GLN CA C 13 57.474 0.001 . 1 . . . . . 65 GLN CA . 51583 2 79 . 1 . 1 17 17 GLN N N 15 120.293 0.041 . 1 . . . . . 65 GLN N . 51583 2 80 . 1 . 1 17 17 GLN NE2 N 15 112.376 0.000 . 1 . . . . . 65 GLN NE2 . 51583 2 81 . 1 . 1 18 18 GLN H H 1 8.325 0.001 . 1 . . . . . 66 GLN H . 51583 2 82 . 1 . 1 18 18 GLN HE21 H 1 7.618 0.000 . 1 . . . . . 66 GLN HE21 . 51583 2 83 . 1 . 1 18 18 GLN C C 13 177.491 0.000 . 1 . . . . . 66 GLN C . 51583 2 84 . 1 . 1 18 18 GLN CA C 13 57.421 0.002 . 1 . . . . . 66 GLN CA . 51583 2 85 . 1 . 1 18 18 GLN N N 15 120.305 0.030 . 1 . . . . . 66 GLN N . 51583 2 86 . 1 . 1 18 18 GLN NE2 N 15 112.457 0.000 . 1 . . . . . 66 GLN NE2 . 51583 2 87 . 1 . 1 19 19 GLN H H 1 8.328 0.003 . 1 . . . . . 67 GLN H . 51583 2 88 . 1 . 1 19 19 GLN HE21 H 1 7.619 0.000 . 1 . . . . . 67 GLN HE21 . 51583 2 89 . 1 . 1 19 19 GLN C C 13 177.394 0.003 . 1 . . . . . 67 GLN C . 51583 2 90 . 1 . 1 19 19 GLN CA C 13 57.381 0.005 . 1 . . . . . 67 GLN CA . 51583 2 91 . 1 . 1 19 19 GLN N N 15 120.321 0.031 . 1 . . . . . 67 GLN N . 51583 2 92 . 1 . 1 19 19 GLN NE2 N 15 112.497 0.000 . 1 . . . . . 67 GLN NE2 . 51583 2 93 . 1 . 1 20 20 GLN H H 1 8.335 0.002 . 1 . . . . . 68 GLN H . 51583 2 94 . 1 . 1 20 20 GLN HE21 H 1 7.620 0.000 . 1 . . . . . 68 GLN HE21 . 51583 2 95 . 1 . 1 20 20 GLN C C 13 177.299 0.017 . 1 . . . . . 68 GLN C . 51583 2 96 . 1 . 1 20 20 GLN CA C 13 57.227 0.002 . 1 . . . . . 68 GLN CA . 51583 2 97 . 1 . 1 20 20 GLN N N 15 120.338 0.021 . 1 . . . . . 68 GLN N . 51583 2 98 . 1 . 1 20 20 GLN NE2 N 15 112.544 0.000 . 1 . . . . . 68 GLN NE2 . 51583 2 99 . 1 . 1 21 21 GLN H H 1 8.344 0.002 . 1 . . . . . 69 GLN H . 51583 2 100 . 1 . 1 21 21 GLN HE21 H 1 7.622 0.000 . 1 . . . . . 69 GLN HE21 . 51583 2 101 . 1 . 1 21 21 GLN C C 13 177.170 0.000 . 1 . . . . . 69 GLN C . 51583 2 102 . 1 . 1 21 21 GLN CA C 13 57.065 0.000 . 1 . . . . . 69 GLN CA . 51583 2 103 . 1 . 1 21 21 GLN N N 15 120.412 0.015 . 1 . . . . . 69 GLN N . 51583 2 104 . 1 . 1 21 21 GLN NE2 N 15 112.621 0.000 . 1 . . . . . 69 GLN NE2 . 51583 2 105 . 1 . 1 22 22 GLN H H 1 8.364 0.000 . 1 . . . . . 70 GLN H . 51583 2 106 . 1 . 1 22 22 GLN HE21 H 1 7.622 0.000 . 1 . . . . . 70 GLN HE21 . 51583 2 107 . 1 . 1 22 22 GLN C C 13 177.056 0.003 . 1 . . . . . 70 GLN C . 51583 2 108 . 1 . 1 22 22 GLN CA C 13 56.927 0.001 . 1 . . . . . 70 GLN CA . 51583 2 109 . 1 . 1 22 22 GLN N N 15 120.468 0.041 . 1 . . . . . 70 GLN N . 51583 2 110 . 1 . 1 22 22 GLN NE2 N 15 112.666 0.000 . 1 . . . . . 70 GLN NE2 . 51583 2 111 . 1 . 1 23 23 GLN H H 1 8.374 0.002 . 1 . . . . . 71 GLN H . 51583 2 112 . 1 . 1 23 23 GLN HE21 H 1 7.624 0.000 . 1 . . . . . 71 GLN HE21 . 51583 2 113 . 1 . 1 23 23 GLN C C 13 176.897 0.003 . 1 . . . . . 71 GLN C . 51583 2 114 . 1 . 1 23 23 GLN CA C 13 56.781 0.040 . 1 . . . . . 71 GLN CA . 51583 2 115 . 1 . 1 23 23 GLN N N 15 120.505 0.014 . 1 . . . . . 71 GLN N . 51583 2 116 . 1 . 1 23 23 GLN NE2 N 15 112.691 0.000 . 1 . . . . . 71 GLN NE2 . 51583 2 117 . 1 . 1 24 24 GLN H H 1 8.374 0.000 . 1 . . . . . 72 GLN H . 51583 2 118 . 1 . 1 24 24 GLN HE21 H 1 7.629 0.000 . 1 . . . . . 72 GLN HE21 . 51583 2 119 . 1 . 1 24 24 GLN C C 13 176.610 0.006 . 1 . . . . . 72 GLN C . 51583 2 120 . 1 . 1 24 24 GLN CA C 13 56.474 0.013 . 1 . . . . . 72 GLN CA . 51583 2 121 . 1 . 1 24 24 GLN N N 15 120.521 0.007 . 1 . . . . . 72 GLN N . 51583 2 122 . 1 . 1 24 24 GLN NE2 N 15 112.829 0.000 . 1 . . . . . 72 GLN NE2 . 51583 2 123 . 1 . 1 25 25 GLN H H 1 8.381 0.001 . 1 . . . . . 73 GLN H . 51583 2 124 . 1 . 1 25 25 GLN HE21 H 1 7.632 0.000 . 1 . . . . . 73 GLN HE21 . 51583 2 125 . 1 . 1 25 25 GLN C C 13 176.281 0.003 . 1 . . . . . 73 GLN C . 51583 2 126 . 1 . 1 25 25 GLN CA C 13 56.206 0.016 . 1 . . . . . 73 GLN CA . 51583 2 127 . 1 . 1 25 25 GLN N N 15 120.699 0.030 . 1 . . . . . 73 GLN N . 51583 2 128 . 1 . 1 25 25 GLN NE2 N 15 112.890 0.000 . 1 . . . . . 73 GLN NE2 . 51583 2 129 . 1 . 1 26 26 GLN H H 1 8.390 0.001 . 1 . . . . . 74 GLN H . 51583 2 130 . 1 . 1 26 26 GLN HE21 H 1 7.648 0.000 . 1 . . . . . 74 GLN HE21 . 51583 2 131 . 1 . 1 26 26 GLN C C 13 176.038 0.003 . 1 . . . . . 74 GLN C . 51583 2 132 . 1 . 1 26 26 GLN CA C 13 55.975 0.003 . 1 . . . . . 74 GLN CA . 51583 2 133 . 1 . 1 26 26 GLN N N 15 121.167 0.020 . 1 . . . . . 74 GLN N . 51583 2 134 . 1 . 1 26 26 GLN NE2 N 15 113.038 0.000 . 1 . . . . . 74 GLN NE2 . 51583 2 135 . 1 . 1 27 27 LYS H H 1 8.353 0.000 . 1 . . . . . 75 LYS H . 51583 2 136 . 1 . 1 27 27 LYS C C 13 176.058 0.003 . 1 . . . . . 75 LYS C . 51583 2 137 . 1 . 1 27 27 LYS CA C 13 56.378 0.052 . 1 . . . . . 75 LYS CA . 51583 2 138 . 1 . 1 27 27 LYS N N 15 123.033 0.016 . 1 . . . . . 75 LYS N . 51583 2 139 . 1 . 1 28 28 LYS H H 1 8.329 0.001 . 1 . . . . . 76 LYS H . 51583 2 140 . 1 . 1 28 28 LYS C C 13 175.970 0.004 . 1 . . . . . 76 LYS C . 51583 2 141 . 1 . 1 28 28 LYS CA C 13 56.051 0.033 . 1 . . . . . 76 LYS CA . 51583 2 142 . 1 . 1 28 28 LYS N N 15 122.873 0.006 . 1 . . . . . 76 LYS N . 51583 2 143 . 1 . 1 29 29 TYR H H 1 8.415 0.002 . 1 . . . . . 77 TYR H . 51583 2 144 . 1 . 1 29 29 TYR C C 13 177.507 0.000 . 1 . . . . . 77 TYR C . 51583 2 145 . 1 . 1 29 29 TYR N N 15 122.041 0.010 . 1 . . . . . 77 TYR N . 51583 2 stop_ save_