################################### # 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 53301 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'sMyBP-C LKR-mutant M-domain in 50 mM NaCl' _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' . . . 53301 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 . . 53301 1 2 $software_2 . . 53301 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 8 8 GLU H H 1 8.366 0.005 . 1 . . . . . 8 GLU H . 53301 1 2 . 1 . 1 8 8 GLU N N 15 123.354 0.010 . 1 . . . . . 8 GLU N . 53301 1 3 . 1 . 1 9 9 SER H H 1 8.410 0.005 . 1 . . . . . 9 SER H . 53301 1 4 . 1 . 1 9 9 SER N N 15 117.973 0.010 . 1 . . . . . 9 SER N . 53301 1 5 . 1 . 1 10 10 THR H H 1 8.159 0.005 . 1 . . . . . 10 THR H . 53301 1 6 . 1 . 1 10 10 THR N N 15 116.373 0.010 . 1 . . . . . 10 THR N . 53301 1 7 . 1 . 1 11 11 GLY H H 1 8.345 0.005 . 1 . . . . . 11 GLY H . 53301 1 8 . 1 . 1 11 11 GLY N N 15 111.897 0.010 . 1 . . . . . 11 GLY N . 53301 1 9 . 1 . 1 12 12 THR H H 1 8.012 0.005 . 1 . . . . . 12 THR H . 53301 1 10 . 1 . 1 12 12 THR N N 15 114.283 0.010 . 1 . . . . . 12 THR N . 53301 1 11 . 1 . 1 13 13 THR H H 1 8.179 0.005 . 1 . . . . . 13 THR H . 53301 1 12 . 1 . 1 13 13 THR N N 15 119.891 0.010 . 1 . . . . . 13 THR N . 53301 1 13 . 1 . 1 15 15 ASN H H 1 8.424 0.005 . 1 . . . . . 15 ASN H . 53301 1 14 . 1 . 1 15 15 ASN N N 15 119.969 0.010 . 1 . . . . . 15 ASN N . 53301 1 15 . 1 . 1 16 16 ILE H H 1 7.954 0.005 . 1 . . . . . 16 ILE H . 53301 1 16 . 1 . 1 16 16 ILE N N 15 121.595 0.010 . 1 . . . . . 16 ILE N . 53301 1 17 . 1 . 1 17 17 ASP H H 1 8.311 0.005 . 1 . . . . . 17 ASP H . 53301 1 18 . 1 . 1 17 17 ASP N N 15 125.298 0.010 . 1 . . . . . 17 ASP N . 53301 1 19 . 1 . 1 18 18 ILE H H 1 8.064 0.005 . 1 . . . . . 18 ILE H . 53301 1 20 . 1 . 1 18 18 ILE N N 15 122.847 0.010 . 1 . . . . . 18 ILE N . 53301 1 21 . 1 . 1 19 19 ARG H H 1 8.258 0.005 . 1 . . . . . 19 ARG H . 53301 1 22 . 1 . 1 19 19 ARG N N 15 123.853 0.010 . 1 . . . . . 19 ARG N . 53301 1 23 . 1 . 1 20 20 SER H H 1 8.044 0.005 . 1 . . . . . 20 SER H . 53301 1 24 . 1 . 1 20 20 SER N N 15 116.631 0.010 . 1 . . . . . 20 SER N . 53301 1 25 . 1 . 1 21 21 ALA H H 1 8.070 0.005 . 1 . . . . . 21 ALA H . 53301 1 26 . 1 . 1 21 21 ALA N N 15 126.125 0.010 . 1 . . . . . 21 ALA N . 53301 1 27 . 1 . 1 22 22 PHE H H 1 7.923 0.005 . 1 . . . . . 22 PHE H . 53301 1 28 . 1 . 1 22 22 PHE N N 15 119.393 0.010 . 1 . . . . . 22 PHE N . 53301 1 29 . 1 . 1 23 23 LYS H H 1 7.990 0.005 . 1 . . . . . 23 LYS H . 53301 1 30 . 1 . 1 23 23 LYS N N 15 123.913 0.010 . 1 . . . . . 23 LYS N . 53301 1 31 . 1 . 1 24 24 ARG H H 1 8.308 0.005 . 1 . . . . . 24 ARG H . 53301 1 32 . 1 . 1 24 24 ARG N N 15 123.670 0.010 . 1 . . . . . 24 ARG N . 53301 1 33 . 1 . 1 25 25 SER H H 1 8.355 0.005 . 1 . . . . . 25 SER H . 53301 1 34 . 1 . 1 25 25 SER N N 15 118.105 0.010 . 1 . . . . . 25 SER N . 53301 1 35 . 1 . 1 26 26 GLY H H 1 8.410 0.005 . 1 . . . . . 26 GLY H . 53301 1 36 . 1 . 1 26 26 GLY N N 15 111.954 0.010 . 1 . . . . . 26 GLY N . 53301 1 37 . 1 . 1 27 27 GLU H H 1 8.206 0.005 . 1 . . . . . 27 GLU H . 53301 1 38 . 1 . 1 27 27 GLU N N 15 121.293 0.010 . 1 . . . . . 27 GLU N . 53301 1 39 . 1 . 1 28 28 GLY H H 1 8.520 0.005 . 1 . . . . . 28 GLY H . 53301 1 40 . 1 . 1 28 28 GLY N N 15 111.238 0.010 . 1 . . . . . 28 GLY N . 53301 1 41 . 1 . 1 29 29 GLN H H 1 8.151 0.005 . 1 . . . . . 29 GLN H . 53301 1 42 . 1 . 1 29 29 GLN N N 15 120.446 0.010 . 1 . . . . . 29 GLN N . 53301 1 43 . 1 . 1 30 30 GLU H H 1 8.564 0.005 . 1 . . . . . 30 GLU H . 53301 1 44 . 1 . 1 30 30 GLU N N 15 122.863 0.010 . 1 . . . . . 30 GLU N . 53301 1 45 . 1 . 1 31 31 ASP H H 1 8.311 0.005 . 1 . . . . . 31 ASP H . 53301 1 46 . 1 . 1 31 31 ASP N N 15 122.135 0.010 . 1 . . . . . 31 ASP N . 53301 1 47 . 1 . 1 32 32 ALA H H 1 8.215 0.005 . 1 . . . . . 32 ALA H . 53301 1 48 . 1 . 1 32 32 ALA N N 15 125.706 0.010 . 1 . . . . . 32 ALA N . 53301 1 49 . 1 . 1 33 33 GLY H H 1 8.330 0.005 . 1 . . . . . 33 GLY H . 53301 1 50 . 1 . 1 33 33 GLY N N 15 108.543 0.010 . 1 . . . . . 33 GLY N . 53301 1 51 . 1 . 1 34 34 GLU H H 1 8.170 0.005 . 1 . . . . . 34 GLU H . 53301 1 52 . 1 . 1 34 34 GLU N N 15 121.157 0.010 . 1 . . . . . 34 GLU N . 53301 1 53 . 1 . 1 35 35 LEU H H 1 8.099 0.005 . 1 . . . . . 35 LEU H . 53301 1 54 . 1 . 1 35 35 LEU N N 15 123.138 0.010 . 1 . . . . . 35 LEU N . 53301 1 55 . 1 . 1 36 36 ASP H H 1 8.091 0.005 . 1 . . . . . 36 ASP H . 53301 1 56 . 1 . 1 36 36 ASP N N 15 121.458 0.010 . 1 . . . . . 36 ASP N . 53301 1 57 . 1 . 1 37 37 PHE H H 1 8.261 0.005 . 1 . . . . . 37 PHE H . 53301 1 58 . 1 . 1 37 37 PHE N N 15 122.720 0.010 . 1 . . . . . 37 PHE N . 53301 1 59 . 1 . 1 38 38 SER H H 1 8.306 0.005 . 1 . . . . . 38 SER H . 53301 1 60 . 1 . 1 38 38 SER N N 15 117.478 0.010 . 1 . . . . . 38 SER N . 53301 1 61 . 1 . 1 39 39 GLY H H 1 8.126 0.005 . 1 . . . . . 39 GLY H . 53301 1 62 . 1 . 1 39 39 GLY N N 15 111.314 0.010 . 1 . . . . . 39 GLY N . 53301 1 63 . 1 . 1 40 40 LEU H H 1 7.833 0.005 . 1 . . . . . 40 LEU H . 53301 1 64 . 1 . 1 40 40 LEU N N 15 122.050 0.010 . 1 . . . . . 40 LEU N . 53301 1 65 . 1 . 1 41 41 LEU H H 1 7.954 0.005 . 1 . . . . . 41 LEU H . 53301 1 66 . 1 . 1 41 41 LEU N N 15 121.494 0.010 . 1 . . . . . 41 LEU N . 53301 1 67 . 1 . 1 42 42 LYS H H 1 8.018 0.005 . 1 . . . . . 42 LYS H . 53301 1 68 . 1 . 1 42 42 LYS N N 15 122.369 0.010 . 1 . . . . . 42 LYS N . 53301 1 69 . 1 . 1 43 43 ARG H H 1 8.155 0.005 . 1 . . . . . 43 ARG H . 53301 1 70 . 1 . 1 43 43 ARG N N 15 122.784 0.010 . 1 . . . . . 43 ARG N . 53301 1 71 . 1 . 1 44 44 ARG H H 1 8.264 0.005 . 1 . . . . . 44 ARG H . 53301 1 72 . 1 . 1 44 44 ARG N N 15 123.254 0.010 . 1 . . . . . 44 ARG N . 53301 1 73 . 1 . 1 45 45 GLU H H 1 8.378 0.005 . 1 . . . . . 45 GLU H . 53301 1 74 . 1 . 1 45 45 GLU N N 15 123.153 0.010 . 1 . . . . . 45 GLU N . 53301 1 75 . 1 . 1 46 46 VAL H H 1 8.075 0.005 . 1 . . . . . 46 VAL H . 53301 1 76 . 1 . 1 46 46 VAL N N 15 122.344 0.010 . 1 . . . . . 46 VAL N . 53301 1 77 . 1 . 1 47 47 LYS H H 1 8.338 0.005 . 1 . . . . . 47 LYS H . 53301 1 78 . 1 . 1 47 47 LYS N N 15 125.954 0.010 . 1 . . . . . 47 LYS N . 53301 1 79 . 1 . 1 48 48 GLN H H 1 8.374 0.005 . 1 . . . . . 48 GLN H . 53301 1 80 . 1 . 1 48 48 GLN N N 15 122.716 0.010 . 1 . . . . . 48 GLN N . 53301 1 81 . 1 . 1 49 49 GLN H H 1 8.373 0.005 . 1 . . . . . 49 GLN H . 53301 1 82 . 1 . 1 49 49 GLN N N 15 122.074 0.010 . 1 . . . . . 49 GLN N . 53301 1 83 . 1 . 1 50 50 GLU H H 1 8.400 0.005 . 1 . . . . . 50 GLU H . 53301 1 84 . 1 . 1 50 50 GLU N N 15 122.576 0.010 . 1 . . . . . 50 GLU N . 53301 1 85 . 1 . 1 51 51 GLU H H 1 8.315 0.005 . 1 . . . . . 51 GLU H . 53301 1 86 . 1 . 1 51 51 GLU N N 15 122.240 0.010 . 1 . . . . . 51 GLU N . 53301 1 87 . 1 . 1 52 52 GLU H H 1 8.317 0.005 . 1 . . . . . 52 GLU H . 53301 1 88 . 1 . 1 52 52 GLU N N 15 124.126 0.010 . 1 . . . . . 52 GLU N . 53301 1 89 . 1 . 1 54 54 GLN H H 1 8.500 0.005 . 1 . . . . . 54 GLN H . 53301 1 90 . 1 . 1 54 54 GLN N N 15 121.851 0.010 . 1 . . . . . 54 GLN N . 53301 1 91 . 1 . 1 55 55 VAL H H 1 8.045 0.005 . 1 . . . . . 55 VAL H . 53301 1 92 . 1 . 1 55 55 VAL N N 15 121.902 0.010 . 1 . . . . . 55 VAL N . 53301 1 93 . 1 . 1 56 56 ASP H H 1 8.347 0.005 . 1 . . . . . 56 ASP H . 53301 1 94 . 1 . 1 56 56 ASP N N 15 125.427 0.010 . 1 . . . . . 56 ASP N . 53301 1 95 . 1 . 1 57 57 VAL H H 1 8.113 0.005 . 1 . . . . . 57 VAL H . 53301 1 96 . 1 . 1 57 57 VAL N N 15 124.746 0.010 . 1 . . . . . 57 VAL N . 53301 1 97 . 1 . 1 58 58 TRP H H 1 7.606 0.005 . 1 . . . . . 58 TRP H . 53301 1 98 . 1 . 1 58 58 TRP N N 15 121.977 0.010 . 1 . . . . . 58 TRP N . 53301 1 99 . 1 . 1 59 59 GLU H H 1 7.528 0.005 . 1 . . . . . 59 GLU H . 53301 1 100 . 1 . 1 59 59 GLU N N 15 119.291 0.010 . 1 . . . . . 59 GLU N . 53301 1 101 . 1 . 1 60 60 LEU H H 1 7.357 0.005 . 1 . . . . . 60 LEU H . 53301 1 102 . 1 . 1 60 60 LEU N N 15 118.976 0.010 . 1 . . . . . 60 LEU N . 53301 1 103 . 1 . 1 61 61 LEU H H 1 8.011 0.005 . 1 . . . . . 61 LEU H . 53301 1 104 . 1 . 1 61 61 LEU N N 15 118.790 0.010 . 1 . . . . . 61 LEU N . 53301 1 105 . 1 . 1 62 62 LYS H H 1 7.905 0.005 . 1 . . . . . 62 LYS H . 53301 1 106 . 1 . 1 62 62 LYS N N 15 119.458 0.010 . 1 . . . . . 62 LYS N . 53301 1 107 . 1 . 1 63 63 ASN H H 1 7.289 0.005 . 1 . . . . . 63 ASN H . 53301 1 108 . 1 . 1 63 63 ASN N N 15 114.713 0.010 . 1 . . . . . 63 ASN N . 53301 1 109 . 1 . 1 64 64 ALA H H 1 7.361 0.005 . 1 . . . . . 64 ALA H . 53301 1 110 . 1 . 1 64 64 ALA N N 15 124.456 0.010 . 1 . . . . . 64 ALA N . 53301 1 111 . 1 . 1 65 65 LYS H H 1 8.622 0.005 . 1 . . . . . 65 LYS H . 53301 1 112 . 1 . 1 65 65 LYS N N 15 122.568 0.010 . 1 . . . . . 65 LYS N . 53301 1 113 . 1 . 1 67 67 SER H H 1 7.602 0.005 . 1 . . . . . 67 SER H . 53301 1 114 . 1 . 1 67 67 SER N N 15 111.384 0.010 . 1 . . . . . 67 SER N . 53301 1 115 . 1 . 1 68 68 GLU H H 1 8.226 0.005 . 1 . . . . . 68 GLU H . 53301 1 116 . 1 . 1 68 68 GLU N N 15 121.283 0.010 . 1 . . . . . 68 GLU N . 53301 1 117 . 1 . 1 69 69 TYR H H 1 7.282 0.005 . 1 . . . . . 69 TYR H . 53301 1 118 . 1 . 1 69 69 TYR N N 15 118.884 0.010 . 1 . . . . . 69 TYR N . 53301 1 119 . 1 . 1 70 70 GLU H H 1 8.669 0.005 . 1 . . . . . 70 GLU H . 53301 1 120 . 1 . 1 70 70 GLU N N 15 117.856 0.010 . 1 . . . . . 70 GLU N . 53301 1 121 . 1 . 1 71 71 LYS H H 1 7.880 0.005 . 1 . . . . . 71 LYS H . 53301 1 122 . 1 . 1 71 71 LYS N N 15 121.794 0.010 . 1 . . . . . 71 LYS N . 53301 1 123 . 1 . 1 72 72 ILE H H 1 8.004 0.005 . 1 . . . . . 72 ILE H . 53301 1 124 . 1 . 1 72 72 ILE N N 15 122.068 0.010 . 1 . . . . . 72 ILE N . 53301 1 125 . 1 . 1 73 73 ALA H H 1 8.451 0.005 . 1 . . . . . 73 ALA H . 53301 1 126 . 1 . 1 73 73 ALA N N 15 121.608 0.010 . 1 . . . . . 73 ALA N . 53301 1 127 . 1 . 1 74 74 PHE H H 1 8.125 0.005 . 1 . . . . . 74 PHE H . 53301 1 128 . 1 . 1 74 74 PHE N N 15 117.834 0.010 . 1 . . . . . 74 PHE N . 53301 1 129 . 1 . 1 75 75 GLN H H 1 8.158 0.005 . 1 . . . . . 75 GLN H . 53301 1 130 . 1 . 1 75 75 GLN N N 15 120.894 0.010 . 1 . . . . . 75 GLN N . 53301 1 131 . 1 . 1 76 76 TYR H H 1 7.694 0.005 . 1 . . . . . 76 TYR H . 53301 1 132 . 1 . 1 76 76 TYR N N 15 114.930 0.010 . 1 . . . . . 76 TYR N . 53301 1 133 . 1 . 1 77 77 GLY H H 1 7.522 0.005 . 1 . . . . . 77 GLY H . 53301 1 134 . 1 . 1 77 77 GLY N N 15 110.067 0.010 . 1 . . . . . 77 GLY N . 53301 1 135 . 1 . 1 78 78 ILE H H 1 8.259 0.005 . 1 . . . . . 78 ILE H . 53301 1 136 . 1 . 1 78 78 ILE N N 15 121.883 0.010 . 1 . . . . . 78 ILE N . 53301 1 137 . 1 . 1 79 79 THR H H 1 8.211 0.005 . 1 . . . . . 79 THR H . 53301 1 138 . 1 . 1 79 79 THR N N 15 119.382 0.010 . 1 . . . . . 79 THR N . 53301 1 139 . 1 . 1 80 80 ASP H H 1 7.945 0.005 . 1 . . . . . 80 ASP H . 53301 1 140 . 1 . 1 80 80 ASP N N 15 122.989 0.010 . 1 . . . . . 80 ASP N . 53301 1 141 . 1 . 1 81 81 LEU H H 1 8.394 0.005 . 1 . . . . . 81 LEU H . 53301 1 142 . 1 . 1 81 81 LEU N N 15 126.546 0.010 . 1 . . . . . 81 LEU N . 53301 1 143 . 1 . 1 82 82 ARG H H 1 8.421 0.005 . 1 . . . . . 82 ARG H . 53301 1 144 . 1 . 1 82 82 ARG N N 15 118.825 0.010 . 1 . . . . . 82 ARG N . 53301 1 145 . 1 . 1 83 83 GLY H H 1 8.264 0.005 . 1 . . . . . 83 GLY H . 53301 1 146 . 1 . 1 83 83 GLY N N 15 109.335 0.010 . 1 . . . . . 83 GLY N . 53301 1 147 . 1 . 1 84 84 MET H H 1 7.920 0.005 . 1 . . . . . 84 MET H . 53301 1 148 . 1 . 1 84 84 MET N N 15 123.767 0.010 . 1 . . . . . 84 MET N . 53301 1 149 . 1 . 1 85 85 LEU H H 1 8.304 0.005 . 1 . . . . . 85 LEU H . 53301 1 150 . 1 . 1 85 85 LEU N N 15 119.689 0.010 . 1 . . . . . 85 LEU N . 53301 1 151 . 1 . 1 86 86 LYS H H 1 7.735 0.005 . 1 . . . . . 86 LYS H . 53301 1 152 . 1 . 1 86 86 LYS N N 15 120.133 0.010 . 1 . . . . . 86 LYS N . 53301 1 153 . 1 . 1 87 87 ARG H H 1 7.622 0.005 . 1 . . . . . 87 ARG H . 53301 1 154 . 1 . 1 87 87 ARG N N 15 120.358 0.010 . 1 . . . . . 87 ARG N . 53301 1 155 . 1 . 1 88 88 LEU H H 1 8.281 0.005 . 1 . . . . . 88 LEU H . 53301 1 156 . 1 . 1 88 88 LEU N N 15 120.897 0.010 . 1 . . . . . 88 LEU N . 53301 1 157 . 1 . 1 89 89 LYS H H 1 7.909 0.005 . 1 . . . . . 89 LYS H . 53301 1 158 . 1 . 1 89 89 LYS N N 15 119.309 0.010 . 1 . . . . . 89 LYS N . 53301 1 159 . 1 . 1 90 90 ARG H H 1 7.504 0.005 . 1 . . . . . 90 ARG H . 53301 1 160 . 1 . 1 90 90 ARG N N 15 119.396 0.010 . 1 . . . . . 90 ARG N . 53301 1 161 . 1 . 1 91 91 LEU H H 1 7.871 0.005 . 1 . . . . . 91 LEU H . 53301 1 162 . 1 . 1 91 91 LEU N N 15 121.307 0.010 . 1 . . . . . 91 LEU N . 53301 1 163 . 1 . 1 92 92 LYS H H 1 8.065 0.005 . 1 . . . . . 92 LYS H . 53301 1 164 . 1 . 1 92 92 LYS N N 15 120.495 0.010 . 1 . . . . . 92 LYS N . 53301 1 165 . 1 . 1 93 93 ARG H H 1 7.840 0.005 . 1 . . . . . 93 ARG H . 53301 1 166 . 1 . 1 93 93 ARG N N 15 121.015 0.010 . 1 . . . . . 93 ARG N . 53301 1 167 . 1 . 1 94 94 MET H H 1 8.065 0.005 . 1 . . . . . 94 MET H . 53301 1 168 . 1 . 1 94 94 MET N N 15 121.278 0.010 . 1 . . . . . 94 MET N . 53301 1 169 . 1 . 1 95 95 ARG H H 1 8.161 0.005 . 1 . . . . . 95 ARG H . 53301 1 170 . 1 . 1 95 95 ARG N N 15 122.609 0.010 . 1 . . . . . 95 ARG N . 53301 1 171 . 1 . 1 96 96 ARG H H 1 8.259 0.005 . 1 . . . . . 96 ARG H . 53301 1 172 . 1 . 1 96 96 ARG N N 15 123.266 0.010 . 1 . . . . . 96 ARG N . 53301 1 173 . 1 . 1 97 97 GLU H H 1 8.428 0.005 . 1 . . . . . 97 GLU H . 53301 1 174 . 1 . 1 97 97 GLU N N 15 122.883 0.010 . 1 . . . . . 97 GLU N . 53301 1 175 . 1 . 1 98 98 GLU H H 1 8.309 0.005 . 1 . . . . . 98 GLU H . 53301 1 176 . 1 . 1 98 98 GLU N N 15 123.588 0.010 . 1 . . . . . 98 GLU N . 53301 1 177 . 1 . 1 99 99 LYS H H 1 8.280 0.005 . 1 . . . . . 99 LYS H . 53301 1 178 . 1 . 1 99 99 LYS N N 15 123.485 0.010 . 1 . . . . . 99 LYS N . 53301 1 179 . 1 . 1 100 100 LYS H H 1 8.297 0.005 . 1 . . . . . 100 LYS H . 53301 1 180 . 1 . 1 100 100 LYS N N 15 123.656 0.010 . 1 . . . . . 100 LYS N . 53301 1 181 . 1 . 1 101 101 SER H H 1 8.241 0.005 . 1 . . . . . 101 SER H . 53301 1 182 . 1 . 1 101 101 SER N N 15 117.870 0.010 . 1 . . . . . 101 SER N . 53301 1 183 . 1 . 1 102 102 ALA H H 1 8.260 0.005 . 1 . . . . . 102 ALA H . 53301 1 184 . 1 . 1 102 102 ALA N N 15 127.048 0.010 . 1 . . . . . 102 ALA N . 53301 1 185 . 1 . 1 103 103 ALA H H 1 8.048 0.005 . 1 . . . . . 103 ALA H . 53301 1 186 . 1 . 1 103 103 ALA N N 15 123.447 0.010 . 1 . . . . . 103 ALA N . 53301 1 187 . 1 . 1 104 104 PHE H H 1 7.909 0.005 . 1 . . . . . 104 PHE H . 53301 1 188 . 1 . 1 104 104 PHE N N 15 119.445 0.010 . 1 . . . . . 104 PHE N . 53301 1 189 . 1 . 1 105 105 ALA H H 1 7.987 0.005 . 1 . . . . . 105 ALA H . 53301 1 190 . 1 . 1 105 105 ALA N N 15 126.903 0.010 . 1 . . . . . 105 ALA N . 53301 1 191 . 1 . 1 106 106 LYS H H 1 7.740 0.005 . 1 . . . . . 106 LYS H . 53301 1 192 . 1 . 1 106 106 LYS N N 15 126.838 0.010 . 1 . . . . . 106 LYS N . 53301 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 53301 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'sMyBP-C LKR-mutant M-domain in 75 mM NaCl' _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 2 '2D 1H-15N HSQC' . . . 53301 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 . . 53301 2 2 $software_2 . . 53301 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 8 8 GLU H H 1 8.370 0.005 . 1 . . . . . 8 GLU H . 53301 2 2 . 1 . 1 8 8 GLU N N 15 123.336 0.010 . 1 . . . . . 8 GLU N . 53301 2 3 . 1 . 1 9 9 SER H H 1 8.412 0.005 . 1 . . . . . 9 SER H . 53301 2 4 . 1 . 1 9 9 SER N N 15 117.970 0.010 . 1 . . . . . 9 SER N . 53301 2 5 . 1 . 1 10 10 THR H H 1 8.161 0.005 . 1 . . . . . 10 THR H . 53301 2 6 . 1 . 1 10 10 THR N N 15 116.377 0.010 . 1 . . . . . 10 THR N . 53301 2 7 . 1 . 1 11 11 GLY H H 1 8.346 0.005 . 1 . . . . . 11 GLY H . 53301 2 8 . 1 . 1 11 11 GLY N N 15 111.906 0.010 . 1 . . . . . 11 GLY N . 53301 2 9 . 1 . 1 12 12 THR H H 1 8.015 0.005 . 1 . . . . . 12 THR H . 53301 2 10 . 1 . 1 12 12 THR N N 15 114.291 0.010 . 1 . . . . . 12 THR N . 53301 2 11 . 1 . 1 13 13 THR H H 1 8.181 0.005 . 1 . . . . . 13 THR H . 53301 2 12 . 1 . 1 13 13 THR N N 15 119.891 0.010 . 1 . . . . . 13 THR N . 53301 2 13 . 1 . 1 15 15 ASN H H 1 8.426 0.005 . 1 . . . . . 15 ASN H . 53301 2 14 . 1 . 1 15 15 ASN N N 15 119.975 0.010 . 1 . . . . . 15 ASN N . 53301 2 15 . 1 . 1 16 16 ILE H H 1 7.958 0.005 . 1 . . . . . 16 ILE H . 53301 2 16 . 1 . 1 16 16 ILE N N 15 121.634 0.010 . 1 . . . . . 16 ILE N . 53301 2 17 . 1 . 1 17 17 ASP H H 1 8.312 0.005 . 1 . . . . . 17 ASP H . 53301 2 18 . 1 . 1 17 17 ASP N N 15 125.287 0.010 . 1 . . . . . 17 ASP N . 53301 2 19 . 1 . 1 18 18 ILE H H 1 8.063 0.005 . 1 . . . . . 18 ILE H . 53301 2 20 . 1 . 1 18 18 ILE N N 15 122.826 0.010 . 1 . . . . . 18 ILE N . 53301 2 21 . 1 . 1 19 19 ARG H H 1 8.260 0.005 . 1 . . . . . 19 ARG H . 53301 2 22 . 1 . 1 19 19 ARG N N 15 123.881 0.010 . 1 . . . . . 19 ARG N . 53301 2 23 . 1 . 1 20 20 SER H H 1 8.048 0.005 . 1 . . . . . 20 SER H . 53301 2 24 . 1 . 1 20 20 SER N N 15 116.660 0.010 . 1 . . . . . 20 SER N . 53301 2 25 . 1 . 1 21 21 ALA H H 1 8.073 0.005 . 1 . . . . . 21 ALA H . 53301 2 26 . 1 . 1 21 21 ALA N N 15 126.133 0.010 . 1 . . . . . 21 ALA N . 53301 2 27 . 1 . 1 22 22 PHE H H 1 7.926 0.005 . 1 . . . . . 22 PHE H . 53301 2 28 . 1 . 1 22 22 PHE N N 15 119.394 0.010 . 1 . . . . . 22 PHE N . 53301 2 29 . 1 . 1 23 23 LYS H H 1 7.992 0.005 . 1 . . . . . 23 LYS H . 53301 2 30 . 1 . 1 23 23 LYS N N 15 123.911 0.010 . 1 . . . . . 23 LYS N . 53301 2 31 . 1 . 1 24 24 ARG H H 1 8.305 0.005 . 1 . . . . . 24 ARG H . 53301 2 32 . 1 . 1 24 24 ARG N N 15 123.657 0.010 . 1 . . . . . 24 ARG N . 53301 2 33 . 1 . 1 25 25 SER H H 1 8.355 0.005 . 1 . . . . . 25 SER H . 53301 2 34 . 1 . 1 25 25 SER N N 15 118.093 0.010 . 1 . . . . . 25 SER N . 53301 2 35 . 1 . 1 26 26 GLY H H 1 8.411 0.005 . 1 . . . . . 26 GLY H . 53301 2 36 . 1 . 1 26 26 GLY N N 15 111.954 0.010 . 1 . . . . . 26 GLY N . 53301 2 37 . 1 . 1 27 27 GLU H H 1 8.208 0.005 . 1 . . . . . 27 GLU H . 53301 2 38 . 1 . 1 27 27 GLU N N 15 121.297 0.010 . 1 . . . . . 27 GLU N . 53301 2 39 . 1 . 1 28 28 GLY H H 1 8.521 0.005 . 1 . . . . . 28 GLY H . 53301 2 40 . 1 . 1 28 28 GLY N N 15 111.250 0.010 . 1 . . . . . 28 GLY N . 53301 2 41 . 1 . 1 29 29 GLN H H 1 8.152 0.005 . 1 . . . . . 29 GLN H . 53301 2 42 . 1 . 1 29 29 GLN N N 15 120.459 0.010 . 1 . . . . . 29 GLN N . 53301 2 43 . 1 . 1 30 30 GLU H H 1 8.564 0.005 . 1 . . . . . 30 GLU H . 53301 2 44 . 1 . 1 30 30 GLU N N 15 122.879 0.010 . 1 . . . . . 30 GLU N . 53301 2 45 . 1 . 1 31 31 ASP H H 1 8.314 0.005 . 1 . . . . . 31 ASP H . 53301 2 46 . 1 . 1 31 31 ASP N N 15 122.142 0.010 . 1 . . . . . 31 ASP N . 53301 2 47 . 1 . 1 32 32 ALA H H 1 8.218 0.005 . 1 . . . . . 32 ALA H . 53301 2 48 . 1 . 1 32 32 ALA N N 15 125.724 0.010 . 1 . . . . . 32 ALA N . 53301 2 49 . 1 . 1 33 33 GLY H H 1 8.331 0.005 . 1 . . . . . 33 GLY H . 53301 2 50 . 1 . 1 33 33 GLY N N 15 108.567 0.010 . 1 . . . . . 33 GLY N . 53301 2 51 . 1 . 1 34 34 GLU H H 1 8.172 0.005 . 1 . . . . . 34 GLU H . 53301 2 52 . 1 . 1 34 34 GLU N N 15 121.159 0.010 . 1 . . . . . 34 GLU N . 53301 2 53 . 1 . 1 35 35 LEU H H 1 8.103 0.005 . 1 . . . . . 35 LEU H . 53301 2 54 . 1 . 1 35 35 LEU N N 15 123.166 0.010 . 1 . . . . . 35 LEU N . 53301 2 55 . 1 . 1 36 36 ASP H H 1 8.097 0.005 . 1 . . . . . 36 ASP H . 53301 2 56 . 1 . 1 36 36 ASP N N 15 121.482 0.010 . 1 . . . . . 36 ASP N . 53301 2 57 . 1 . 1 37 37 PHE H H 1 8.262 0.005 . 1 . . . . . 37 PHE H . 53301 2 58 . 1 . 1 37 37 PHE N N 15 122.722 0.010 . 1 . . . . . 37 PHE N . 53301 2 59 . 1 . 1 38 38 SER H H 1 8.306 0.005 . 1 . . . . . 38 SER H . 53301 2 60 . 1 . 1 38 38 SER N N 15 117.478 0.010 . 1 . . . . . 38 SER N . 53301 2 61 . 1 . 1 39 39 GLY H H 1 8.122 0.005 . 1 . . . . . 39 GLY H . 53301 2 62 . 1 . 1 39 39 GLY N N 15 111.322 0.010 . 1 . . . . . 39 GLY N . 53301 2 63 . 1 . 1 40 40 LEU H H 1 7.837 0.005 . 1 . . . . . 40 LEU H . 53301 2 64 . 1 . 1 40 40 LEU N N 15 122.078 0.010 . 1 . . . . . 40 LEU N . 53301 2 65 . 1 . 1 41 41 LEU H H 1 7.956 0.005 . 1 . . . . . 41 LEU H . 53301 2 66 . 1 . 1 41 41 LEU N N 15 121.497 0.010 . 1 . . . . . 41 LEU N . 53301 2 67 . 1 . 1 42 42 LYS H H 1 8.016 0.005 . 1 . . . . . 42 LYS H . 53301 2 68 . 1 . 1 42 42 LYS N N 15 122.349 0.010 . 1 . . . . . 42 LYS N . 53301 2 69 . 1 . 1 43 43 ARG H H 1 8.152 0.005 . 1 . . . . . 43 ARG H . 53301 2 70 . 1 . 1 43 43 ARG N N 15 122.747 0.010 . 1 . . . . . 43 ARG N . 53301 2 71 . 1 . 1 44 44 ARG H H 1 8.262 0.005 . 1 . . . . . 44 ARG H . 53301 2 72 . 1 . 1 44 44 ARG N N 15 123.226 0.010 . 1 . . . . . 44 ARG N . 53301 2 73 . 1 . 1 45 45 GLU H H 1 8.376 0.005 . 1 . . . . . 45 GLU H . 53301 2 74 . 1 . 1 45 45 GLU N N 15 123.165 0.010 . 1 . . . . . 45 GLU N . 53301 2 75 . 1 . 1 46 46 VAL H H 1 8.081 0.005 . 1 . . . . . 46 VAL H . 53301 2 76 . 1 . 1 46 46 VAL N N 15 122.394 0.010 . 1 . . . . . 46 VAL N . 53301 2 77 . 1 . 1 47 47 LYS H H 1 8.339 0.005 . 1 . . . . . 47 LYS H . 53301 2 78 . 1 . 1 47 47 LYS N N 15 125.996 0.010 . 1 . . . . . 47 LYS N . 53301 2 79 . 1 . 1 48 48 GLN H H 1 8.378 0.005 . 1 . . . . . 48 GLN H . 53301 2 80 . 1 . 1 48 48 GLN N N 15 122.755 0.010 . 1 . . . . . 48 GLN N . 53301 2 81 . 1 . 1 49 49 GLN H H 1 8.376 0.005 . 1 . . . . . 49 GLN H . 53301 2 82 . 1 . 1 49 49 GLN N N 15 122.119 0.010 . 1 . . . . . 49 GLN N . 53301 2 83 . 1 . 1 50 50 GLU H H 1 8.405 0.005 . 1 . . . . . 50 GLU H . 53301 2 84 . 1 . 1 50 50 GLU N N 15 122.628 0.010 . 1 . . . . . 50 GLU N . 53301 2 85 . 1 . 1 51 51 GLU H H 1 8.317 0.005 . 1 . . . . . 51 GLU H . 53301 2 86 . 1 . 1 51 51 GLU N N 15 122.270 0.010 . 1 . . . . . 51 GLU N . 53301 2 87 . 1 . 1 52 52 GLU H H 1 8.321 0.005 . 1 . . . . . 52 GLU H . 53301 2 88 . 1 . 1 52 52 GLU N N 15 124.147 0.010 . 1 . . . . . 52 GLU N . 53301 2 89 . 1 . 1 54 54 GLN H H 1 8.502 0.005 . 1 . . . . . 54 GLN H . 53301 2 90 . 1 . 1 54 54 GLN N N 15 121.892 0.010 . 1 . . . . . 54 GLN N . 53301 2 91 . 1 . 1 55 55 VAL H H 1 8.054 0.005 . 1 . . . . . 55 VAL H . 53301 2 92 . 1 . 1 55 55 VAL N N 15 121.990 0.010 . 1 . . . . . 55 VAL N . 53301 2 93 . 1 . 1 56 56 ASP H H 1 8.349 0.005 . 1 . . . . . 56 ASP H . 53301 2 94 . 1 . 1 56 56 ASP N N 15 125.507 0.010 . 1 . . . . . 56 ASP N . 53301 2 95 . 1 . 1 57 57 VAL H H 1 8.125 0.005 . 1 . . . . . 57 VAL H . 53301 2 96 . 1 . 1 57 57 VAL N N 15 124.823 0.010 . 1 . . . . . 57 VAL N . 53301 2 97 . 1 . 1 58 58 TRP H H 1 7.611 0.005 . 1 . . . . . 58 TRP H . 53301 2 98 . 1 . 1 58 58 TRP N N 15 121.992 0.010 . 1 . . . . . 58 TRP N . 53301 2 99 . 1 . 1 59 59 GLU H H 1 7.524 0.005 . 1 . . . . . 59 GLU H . 53301 2 100 . 1 . 1 59 59 GLU N N 15 119.303 0.010 . 1 . . . . . 59 GLU N . 53301 2 101 . 1 . 1 60 60 LEU H H 1 7.359 0.005 . 1 . . . . . 60 LEU H . 53301 2 102 . 1 . 1 60 60 LEU N N 15 118.979 0.010 . 1 . . . . . 60 LEU N . 53301 2 103 . 1 . 1 61 61 LEU H H 1 8.024 0.005 . 1 . . . . . 61 LEU H . 53301 2 104 . 1 . 1 61 61 LEU N N 15 118.830 0.010 . 1 . . . . . 61 LEU N . 53301 2 105 . 1 . 1 62 62 LYS H H 1 7.913 0.005 . 1 . . . . . 62 LYS H . 53301 2 106 . 1 . 1 62 62 LYS N N 15 119.419 0.010 . 1 . . . . . 62 LYS N . 53301 2 107 . 1 . 1 63 63 ASN H H 1 7.280 0.005 . 1 . . . . . 63 ASN H . 53301 2 108 . 1 . 1 63 63 ASN N N 15 114.685 0.010 . 1 . . . . . 63 ASN N . 53301 2 109 . 1 . 1 64 64 ALA H H 1 7.360 0.005 . 1 . . . . . 64 ALA H . 53301 2 110 . 1 . 1 64 64 ALA N N 15 124.454 0.010 . 1 . . . . . 64 ALA N . 53301 2 111 . 1 . 1 65 65 LYS H H 1 8.621 0.005 . 1 . . . . . 65 LYS H . 53301 2 112 . 1 . 1 65 65 LYS N N 15 122.561 0.010 . 1 . . . . . 65 LYS N . 53301 2 113 . 1 . 1 67 67 SER H H 1 7.602 0.005 . 1 . . . . . 67 SER H . 53301 2 114 . 1 . 1 67 67 SER N N 15 111.416 0.010 . 1 . . . . . 67 SER N . 53301 2 115 . 1 . 1 68 68 GLU H H 1 8.230 0.005 . 1 . . . . . 68 GLU H . 53301 2 116 . 1 . 1 68 68 GLU N N 15 121.273 0.010 . 1 . . . . . 68 GLU N . 53301 2 117 . 1 . 1 69 69 TYR H H 1 7.280 0.005 . 1 . . . . . 69 TYR H . 53301 2 118 . 1 . 1 69 69 TYR N N 15 118.871 0.010 . 1 . . . . . 69 TYR N . 53301 2 119 . 1 . 1 70 70 GLU H H 1 8.671 0.005 . 1 . . . . . 70 GLU H . 53301 2 120 . 1 . 1 70 70 GLU N N 15 117.860 0.010 . 1 . . . . . 70 GLU N . 53301 2 121 . 1 . 1 71 71 LYS H H 1 7.882 0.005 . 1 . . . . . 71 LYS H . 53301 2 122 . 1 . 1 71 71 LYS N N 15 121.792 0.010 . 1 . . . . . 71 LYS N . 53301 2 123 . 1 . 1 72 72 ILE H H 1 8.007 0.005 . 1 . . . . . 72 ILE H . 53301 2 124 . 1 . 1 72 72 ILE N N 15 122.077 0.010 . 1 . . . . . 72 ILE N . 53301 2 125 . 1 . 1 73 73 ALA H H 1 8.455 0.005 . 1 . . . . . 73 ALA H . 53301 2 126 . 1 . 1 73 73 ALA N N 15 121.612 0.010 . 1 . . . . . 73 ALA N . 53301 2 127 . 1 . 1 74 74 PHE H H 1 8.128 0.005 . 1 . . . . . 74 PHE H . 53301 2 128 . 1 . 1 74 74 PHE N N 15 117.820 0.010 . 1 . . . . . 74 PHE N . 53301 2 129 . 1 . 1 75 75 GLN H H 1 8.163 0.005 . 1 . . . . . 75 GLN H . 53301 2 130 . 1 . 1 75 75 GLN N N 15 120.908 0.010 . 1 . . . . . 75 GLN N . 53301 2 131 . 1 . 1 76 76 TYR H H 1 7.700 0.005 . 1 . . . . . 76 TYR H . 53301 2 132 . 1 . 1 76 76 TYR N N 15 114.908 0.010 . 1 . . . . . 76 TYR N . 53301 2 133 . 1 . 1 77 77 GLY H H 1 7.522 0.005 . 1 . . . . . 77 GLY H . 53301 2 134 . 1 . 1 77 77 GLY N N 15 110.113 0.010 . 1 . . . . . 77 GLY N . 53301 2 135 . 1 . 1 78 78 ILE H H 1 8.264 0.005 . 1 . . . . . 78 ILE H . 53301 2 136 . 1 . 1 78 78 ILE N N 15 121.886 0.010 . 1 . . . . . 78 ILE N . 53301 2 137 . 1 . 1 79 79 THR H H 1 8.210 0.005 . 1 . . . . . 79 THR H . 53301 2 138 . 1 . 1 79 79 THR N N 15 119.372 0.010 . 1 . . . . . 79 THR N . 53301 2 139 . 1 . 1 80 80 ASP H H 1 7.946 0.005 . 1 . . . . . 80 ASP H . 53301 2 140 . 1 . 1 80 80 ASP N N 15 123.007 0.010 . 1 . . . . . 80 ASP N . 53301 2 141 . 1 . 1 81 81 LEU H H 1 8.388 0.005 . 1 . . . . . 81 LEU H . 53301 2 142 . 1 . 1 81 81 LEU N N 15 126.554 0.010 . 1 . . . . . 81 LEU N . 53301 2 143 . 1 . 1 82 82 ARG H H 1 8.418 0.005 . 1 . . . . . 82 ARG H . 53301 2 144 . 1 . 1 82 82 ARG N N 15 118.848 0.010 . 1 . . . . . 82 ARG N . 53301 2 145 . 1 . 1 83 83 GLY H H 1 8.267 0.005 . 1 . . . . . 83 GLY H . 53301 2 146 . 1 . 1 83 83 GLY N N 15 109.337 0.010 . 1 . . . . . 83 GLY N . 53301 2 147 . 1 . 1 84 84 MET H H 1 7.917 0.005 . 1 . . . . . 84 MET H . 53301 2 148 . 1 . 1 84 84 MET N N 15 123.767 0.010 . 1 . . . . . 84 MET N . 53301 2 149 . 1 . 1 85 85 LEU H H 1 8.308 0.005 . 1 . . . . . 85 LEU H . 53301 2 150 . 1 . 1 85 85 LEU N N 15 119.692 0.010 . 1 . . . . . 85 LEU N . 53301 2 151 . 1 . 1 86 86 LYS H H 1 7.742 0.005 . 1 . . . . . 86 LYS H . 53301 2 152 . 1 . 1 86 86 LYS N N 15 120.197 0.010 . 1 . . . . . 86 LYS N . 53301 2 153 . 1 . 1 87 87 ARG H H 1 7.624 0.005 . 1 . . . . . 87 ARG H . 53301 2 154 . 1 . 1 87 87 ARG N N 15 120.415 0.010 . 1 . . . . . 87 ARG N . 53301 2 155 . 1 . 1 88 88 LEU H H 1 8.299 0.005 . 1 . . . . . 88 LEU H . 53301 2 156 . 1 . 1 88 88 LEU N N 15 120.926 0.010 . 1 . . . . . 88 LEU N . 53301 2 157 . 1 . 1 89 89 LYS H H 1 7.918 0.005 . 1 . . . . . 89 LYS H . 53301 2 158 . 1 . 1 89 89 LYS N N 15 119.299 0.010 . 1 . . . . . 89 LYS N . 53301 2 159 . 1 . 1 90 90 ARG H H 1 7.502 0.005 . 1 . . . . . 90 ARG H . 53301 2 160 . 1 . 1 90 90 ARG N N 15 119.413 0.010 . 1 . . . . . 90 ARG N . 53301 2 161 . 1 . 1 91 91 LEU H H 1 7.879 0.005 . 1 . . . . . 91 LEU H . 53301 2 162 . 1 . 1 91 91 LEU N N 15 121.286 0.010 . 1 . . . . . 91 LEU N . 53301 2 163 . 1 . 1 92 92 LYS H H 1 8.063 0.005 . 1 . . . . . 92 LYS H . 53301 2 164 . 1 . 1 92 92 LYS N N 15 120.402 0.010 . 1 . . . . . 92 LYS N . 53301 2 165 . 1 . 1 93 93 ARG H H 1 7.832 0.005 . 1 . . . . . 93 ARG H . 53301 2 166 . 1 . 1 93 93 ARG N N 15 120.959 0.010 . 1 . . . . . 93 ARG N . 53301 2 167 . 1 . 1 94 94 MET H H 1 8.063 0.005 . 1 . . . . . 94 MET H . 53301 2 168 . 1 . 1 94 94 MET N N 15 121.168 0.010 . 1 . . . . . 94 MET N . 53301 2 169 . 1 . 1 95 95 ARG H H 1 8.155 0.005 . 1 . . . . . 95 ARG H . 53301 2 170 . 1 . 1 95 95 ARG N N 15 122.560 0.010 . 1 . . . . . 95 ARG N . 53301 2 171 . 1 . 1 96 96 ARG H H 1 8.245 0.005 . 1 . . . . . 96 ARG H . 53301 2 172 . 1 . 1 96 96 ARG N N 15 123.249 0.010 . 1 . . . . . 96 ARG N . 53301 2 173 . 1 . 1 97 97 GLU H H 1 8.419 0.005 . 1 . . . . . 97 GLU H . 53301 2 174 . 1 . 1 97 97 GLU N N 15 122.797 0.010 . 1 . . . . . 97 GLU N . 53301 2 175 . 1 . 1 98 98 GLU H H 1 8.304 0.005 . 1 . . . . . 98 GLU H . 53301 2 176 . 1 . 1 98 98 GLU N N 15 123.551 0.010 . 1 . . . . . 98 GLU N . 53301 2 177 . 1 . 1 99 99 LYS H H 1 8.272 0.005 . 1 . . . . . 99 LYS H . 53301 2 178 . 1 . 1 99 99 LYS N N 15 123.444 0.010 . 1 . . . . . 99 LYS N . 53301 2 179 . 1 . 1 100 100 LYS H H 1 8.292 0.005 . 1 . . . . . 100 LYS H . 53301 2 180 . 1 . 1 100 100 LYS N N 15 123.617 0.010 . 1 . . . . . 100 LYS N . 53301 2 181 . 1 . 1 101 101 SER H H 1 8.235 0.005 . 1 . . . . . 101 SER H . 53301 2 182 . 1 . 1 101 101 SER N N 15 117.868 0.010 . 1 . . . . . 101 SER N . 53301 2 183 . 1 . 1 102 102 ALA H H 1 8.260 0.005 . 1 . . . . . 102 ALA H . 53301 2 184 . 1 . 1 102 102 ALA N N 15 127.017 0.010 . 1 . . . . . 102 ALA N . 53301 2 185 . 1 . 1 103 103 ALA H H 1 8.047 0.005 . 1 . . . . . 103 ALA H . 53301 2 186 . 1 . 1 103 103 ALA N N 15 123.431 0.010 . 1 . . . . . 103 ALA N . 53301 2 187 . 1 . 1 104 104 PHE H H 1 7.904 0.005 . 1 . . . . . 104 PHE H . 53301 2 188 . 1 . 1 104 104 PHE N N 15 119.481 0.010 . 1 . . . . . 104 PHE N . 53301 2 189 . 1 . 1 105 105 ALA H H 1 7.987 0.005 . 1 . . . . . 105 ALA H . 53301 2 190 . 1 . 1 105 105 ALA N N 15 126.897 0.010 . 1 . . . . . 105 ALA N . 53301 2 191 . 1 . 1 106 106 LYS H H 1 7.742 0.005 . 1 . . . . . 106 LYS H . 53301 2 192 . 1 . 1 106 106 LYS N N 15 126.848 0.010 . 1 . . . . . 106 LYS N . 53301 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 53301 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'sMyBP-C LKR-mutant M-domain in 100 mM NaCl' _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 3 '2D 1H-15N HSQC' . . . 53301 3 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 . . 53301 3 2 $software_2 . . 53301 3 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 8 8 GLU H H 1 8.373 0.005 . 1 . . . . . 8 GLU H . 53301 3 2 . 1 . 1 8 8 GLU N N 15 123.313 0.010 . 1 . . . . . 8 GLU N . 53301 3 3 . 1 . 1 9 9 SER H H 1 8.414 0.005 . 1 . . . . . 9 SER H . 53301 3 4 . 1 . 1 9 9 SER N N 15 117.981 0.010 . 1 . . . . . 9 SER N . 53301 3 5 . 1 . 1 10 10 THR H H 1 8.162 0.005 . 1 . . . . . 10 THR H . 53301 3 6 . 1 . 1 10 10 THR N N 15 116.363 0.010 . 1 . . . . . 10 THR N . 53301 3 7 . 1 . 1 11 11 GLY H H 1 8.347 0.005 . 1 . . . . . 11 GLY H . 53301 3 8 . 1 . 1 11 11 GLY N N 15 111.914 0.010 . 1 . . . . . 11 GLY N . 53301 3 9 . 1 . 1 12 12 THR H H 1 8.015 0.005 . 1 . . . . . 12 THR H . 53301 3 10 . 1 . 1 12 12 THR N N 15 114.297 0.010 . 1 . . . . . 12 THR N . 53301 3 11 . 1 . 1 13 13 THR H H 1 8.182 0.005 . 1 . . . . . 13 THR H . 53301 3 12 . 1 . 1 13 13 THR N N 15 119.890 0.010 . 1 . . . . . 13 THR N . 53301 3 13 . 1 . 1 15 15 ASN H H 1 8.428 0.005 . 1 . . . . . 15 ASN H . 53301 3 14 . 1 . 1 15 15 ASN N N 15 119.988 0.010 . 1 . . . . . 15 ASN N . 53301 3 15 . 1 . 1 16 16 ILE H H 1 7.962 0.005 . 1 . . . . . 16 ILE H . 53301 3 16 . 1 . 1 16 16 ILE N N 15 121.653 0.010 . 1 . . . . . 16 ILE N . 53301 3 17 . 1 . 1 17 17 ASP H H 1 8.313 0.005 . 1 . . . . . 17 ASP H . 53301 3 18 . 1 . 1 17 17 ASP N N 15 125.282 0.010 . 1 . . . . . 17 ASP N . 53301 3 19 . 1 . 1 18 18 ILE H H 1 8.061 0.005 . 1 . . . . . 18 ILE H . 53301 3 20 . 1 . 1 18 18 ILE N N 15 122.816 0.010 . 1 . . . . . 18 ILE N . 53301 3 21 . 1 . 1 19 19 ARG H H 1 8.261 0.005 . 1 . . . . . 19 ARG H . 53301 3 22 . 1 . 1 19 19 ARG N N 15 123.892 0.010 . 1 . . . . . 19 ARG N . 53301 3 23 . 1 . 1 20 20 SER H H 1 8.051 0.005 . 1 . . . . . 20 SER H . 53301 3 24 . 1 . 1 20 20 SER N N 15 116.663 0.010 . 1 . . . . . 20 SER N . 53301 3 25 . 1 . 1 21 21 ALA H H 1 8.076 0.005 . 1 . . . . . 21 ALA H . 53301 3 26 . 1 . 1 21 21 ALA N N 15 126.130 0.010 . 1 . . . . . 21 ALA N . 53301 3 27 . 1 . 1 22 22 PHE H H 1 7.929 0.005 . 1 . . . . . 22 PHE H . 53301 3 28 . 1 . 1 22 22 PHE N N 15 119.392 0.010 . 1 . . . . . 22 PHE N . 53301 3 29 . 1 . 1 23 23 LYS H H 1 7.993 0.005 . 1 . . . . . 23 LYS H . 53301 3 30 . 1 . 1 23 23 LYS N N 15 123.915 0.010 . 1 . . . . . 23 LYS N . 53301 3 31 . 1 . 1 24 24 ARG H H 1 8.305 0.005 . 1 . . . . . 24 ARG H . 53301 3 32 . 1 . 1 24 24 ARG N N 15 123.664 0.010 . 1 . . . . . 24 ARG N . 53301 3 33 . 1 . 1 25 25 SER H H 1 8.354 0.005 . 1 . . . . . 25 SER H . 53301 3 34 . 1 . 1 25 25 SER N N 15 118.097 0.010 . 1 . . . . . 25 SER N . 53301 3 35 . 1 . 1 26 26 GLY H H 1 8.411 0.005 . 1 . . . . . 26 GLY H . 53301 3 36 . 1 . 1 26 26 GLY N N 15 111.948 0.010 . 1 . . . . . 26 GLY N . 53301 3 37 . 1 . 1 27 27 GLU H H 1 8.209 0.005 . 1 . . . . . 27 GLU H . 53301 3 38 . 1 . 1 27 27 GLU N N 15 121.308 0.010 . 1 . . . . . 27 GLU N . 53301 3 39 . 1 . 1 28 28 GLY H H 1 8.521 0.005 . 1 . . . . . 28 GLY H . 53301 3 40 . 1 . 1 28 28 GLY N N 15 111.248 0.010 . 1 . . . . . 28 GLY N . 53301 3 41 . 1 . 1 29 29 GLN H H 1 8.153 0.005 . 1 . . . . . 29 GLN H . 53301 3 42 . 1 . 1 29 29 GLN N N 15 120.458 0.010 . 1 . . . . . 29 GLN N . 53301 3 43 . 1 . 1 30 30 GLU H H 1 8.565 0.005 . 1 . . . . . 30 GLU H . 53301 3 44 . 1 . 1 30 30 GLU N N 15 122.888 0.010 . 1 . . . . . 30 GLU N . 53301 3 45 . 1 . 1 31 31 ASP H H 1 8.316 0.005 . 1 . . . . . 31 ASP H . 53301 3 46 . 1 . 1 31 31 ASP N N 15 122.158 0.010 . 1 . . . . . 31 ASP N . 53301 3 47 . 1 . 1 32 32 ALA H H 1 8.220 0.005 . 1 . . . . . 32 ALA H . 53301 3 48 . 1 . 1 32 32 ALA N N 15 125.739 0.010 . 1 . . . . . 32 ALA N . 53301 3 49 . 1 . 1 33 33 GLY H H 1 8.332 0.005 . 1 . . . . . 33 GLY H . 53301 3 50 . 1 . 1 33 33 GLY N N 15 108.576 0.010 . 1 . . . . . 33 GLY N . 53301 3 51 . 1 . 1 34 34 GLU H H 1 8.172 0.005 . 1 . . . . . 34 GLU H . 53301 3 52 . 1 . 1 34 34 GLU N N 15 121.168 0.010 . 1 . . . . . 34 GLU N . 53301 3 53 . 1 . 1 35 35 LEU H H 1 8.105 0.005 . 1 . . . . . 35 LEU H . 53301 3 54 . 1 . 1 35 35 LEU N N 15 123.191 0.010 . 1 . . . . . 35 LEU N . 53301 3 55 . 1 . 1 36 36 ASP H H 1 8.100 0.005 . 1 . . . . . 36 ASP H . 53301 3 56 . 1 . 1 36 36 ASP N N 15 121.494 0.010 . 1 . . . . . 36 ASP N . 53301 3 57 . 1 . 1 37 37 PHE H H 1 8.262 0.005 . 1 . . . . . 37 PHE H . 53301 3 58 . 1 . 1 37 37 PHE N N 15 122.719 0.010 . 1 . . . . . 37 PHE N . 53301 3 59 . 1 . 1 38 38 SER H H 1 8.307 0.005 . 1 . . . . . 38 SER H . 53301 3 60 . 1 . 1 38 38 SER N N 15 117.489 0.010 . 1 . . . . . 38 SER N . 53301 3 61 . 1 . 1 39 39 GLY H H 1 8.120 0.005 . 1 . . . . . 39 GLY H . 53301 3 62 . 1 . 1 39 39 GLY N N 15 111.333 0.010 . 1 . . . . . 39 GLY N . 53301 3 63 . 1 . 1 40 40 LEU H H 1 7.840 0.005 . 1 . . . . . 40 LEU H . 53301 3 64 . 1 . 1 40 40 LEU N N 15 122.094 0.010 . 1 . . . . . 40 LEU N . 53301 3 65 . 1 . 1 41 41 LEU H H 1 7.955 0.005 . 1 . . . . . 41 LEU H . 53301 3 66 . 1 . 1 41 41 LEU N N 15 121.500 0.010 . 1 . . . . . 41 LEU N . 53301 3 67 . 1 . 1 42 42 LYS H H 1 8.016 0.005 . 1 . . . . . 42 LYS H . 53301 3 68 . 1 . 1 42 42 LYS N N 15 122.357 0.010 . 1 . . . . . 42 LYS N . 53301 3 69 . 1 . 1 43 43 ARG H H 1 8.150 0.005 . 1 . . . . . 43 ARG H . 53301 3 70 . 1 . 1 43 43 ARG N N 15 122.763 0.010 . 1 . . . . . 43 ARG N . 53301 3 71 . 1 . 1 44 44 ARG H H 1 8.261 0.005 . 1 . . . . . 44 ARG H . 53301 3 72 . 1 . 1 44 44 ARG N N 15 123.220 0.010 . 1 . . . . . 44 ARG N . 53301 3 73 . 1 . 1 45 45 GLU H H 1 8.375 0.005 . 1 . . . . . 45 GLU H . 53301 3 74 . 1 . 1 45 45 GLU N N 15 123.174 0.010 . 1 . . . . . 45 GLU N . 53301 3 75 . 1 . 1 46 46 VAL H H 1 8.084 0.005 . 1 . . . . . 46 VAL H . 53301 3 76 . 1 . 1 46 46 VAL N N 15 122.418 0.010 . 1 . . . . . 46 VAL N . 53301 3 77 . 1 . 1 47 47 LYS H H 1 8.339 0.005 . 1 . . . . . 47 LYS H . 53301 3 78 . 1 . 1 47 47 LYS N N 15 126.019 0.010 . 1 . . . . . 47 LYS N . 53301 3 79 . 1 . 1 48 48 GLN H H 1 8.380 0.005 . 1 . . . . . 48 GLN H . 53301 3 80 . 1 . 1 48 48 GLN N N 15 122.780 0.010 . 1 . . . . . 48 GLN N . 53301 3 81 . 1 . 1 49 49 GLN H H 1 8.378 0.005 . 1 . . . . . 49 GLN H . 53301 3 82 . 1 . 1 49 49 GLN N N 15 122.150 0.010 . 1 . . . . . 49 GLN N . 53301 3 83 . 1 . 1 50 50 GLU H H 1 8.407 0.005 . 1 . . . . . 50 GLU H . 53301 3 84 . 1 . 1 50 50 GLU N N 15 122.666 0.010 . 1 . . . . . 50 GLU N . 53301 3 85 . 1 . 1 51 51 GLU H H 1 8.318 0.005 . 1 . . . . . 51 GLU H . 53301 3 86 . 1 . 1 51 51 GLU N N 15 122.282 0.010 . 1 . . . . . 51 GLU N . 53301 3 87 . 1 . 1 52 52 GLU H H 1 8.324 0.005 . 1 . . . . . 52 GLU H . 53301 3 88 . 1 . 1 52 52 GLU N N 15 124.157 0.010 . 1 . . . . . 52 GLU N . 53301 3 89 . 1 . 1 54 54 GLN H H 1 8.503 0.005 . 1 . . . . . 54 GLN H . 53301 3 90 . 1 . 1 54 54 GLN N N 15 121.914 0.010 . 1 . . . . . 54 GLN N . 53301 3 91 . 1 . 1 55 55 VAL H H 1 8.058 0.005 . 1 . . . . . 55 VAL H . 53301 3 92 . 1 . 1 55 55 VAL N N 15 122.039 0.010 . 1 . . . . . 55 VAL N . 53301 3 93 . 1 . 1 56 56 ASP H H 1 8.349 0.005 . 1 . . . . . 56 ASP H . 53301 3 94 . 1 . 1 56 56 ASP N N 15 125.536 0.010 . 1 . . . . . 56 ASP N . 53301 3 95 . 1 . 1 57 57 VAL H H 1 8.132 0.005 . 1 . . . . . 57 VAL H . 53301 3 96 . 1 . 1 57 57 VAL N N 15 124.866 0.010 . 1 . . . . . 57 VAL N . 53301 3 97 . 1 . 1 58 58 TRP H H 1 7.612 0.005 . 1 . . . . . 58 TRP H . 53301 3 98 . 1 . 1 58 58 TRP N N 15 122.012 0.010 . 1 . . . . . 58 TRP N . 53301 3 99 . 1 . 1 59 59 GLU H H 1 7.521 0.005 . 1 . . . . . 59 GLU H . 53301 3 100 . 1 . 1 59 59 GLU N N 15 119.311 0.010 . 1 . . . . . 59 GLU N . 53301 3 101 . 1 . 1 60 60 LEU H H 1 7.360 0.005 . 1 . . . . . 60 LEU H . 53301 3 102 . 1 . 1 60 60 LEU N N 15 118.979 0.010 . 1 . . . . . 60 LEU N . 53301 3 103 . 1 . 1 61 61 LEU H H 1 8.032 0.005 . 1 . . . . . 61 LEU H . 53301 3 104 . 1 . 1 61 61 LEU N N 15 118.839 0.010 . 1 . . . . . 61 LEU N . 53301 3 105 . 1 . 1 62 62 LYS H H 1 7.921 0.005 . 1 . . . . . 62 LYS H . 53301 3 106 . 1 . 1 62 62 LYS N N 15 119.389 0.010 . 1 . . . . . 62 LYS N . 53301 3 107 . 1 . 1 63 63 ASN H H 1 7.274 0.005 . 1 . . . . . 63 ASN H . 53301 3 108 . 1 . 1 63 63 ASN N N 15 114.663 0.010 . 1 . . . . . 63 ASN N . 53301 3 109 . 1 . 1 64 64 ALA H H 1 7.359 0.005 . 1 . . . . . 64 ALA H . 53301 3 110 . 1 . 1 64 64 ALA N N 15 124.461 0.010 . 1 . . . . . 64 ALA N . 53301 3 111 . 1 . 1 65 65 LYS H H 1 8.620 0.005 . 1 . . . . . 65 LYS H . 53301 3 112 . 1 . 1 65 65 LYS N N 15 122.551 0.010 . 1 . . . . . 65 LYS N . 53301 3 113 . 1 . 1 67 67 SER H H 1 7.603 0.005 . 1 . . . . . 67 SER H . 53301 3 114 . 1 . 1 67 67 SER N N 15 111.441 0.010 . 1 . . . . . 67 SER N . 53301 3 115 . 1 . 1 68 68 GLU H H 1 8.232 0.005 . 1 . . . . . 68 GLU H . 53301 3 116 . 1 . 1 68 68 GLU N N 15 121.265 0.010 . 1 . . . . . 68 GLU N . 53301 3 117 . 1 . 1 69 69 TYR H H 1 7.278 0.005 . 1 . . . . . 69 TYR H . 53301 3 118 . 1 . 1 69 69 TYR N N 15 118.870 0.010 . 1 . . . . . 69 TYR N . 53301 3 119 . 1 . 1 70 70 GLU H H 1 8.673 0.005 . 1 . . . . . 70 GLU H . 53301 3 120 . 1 . 1 70 70 GLU N N 15 117.859 0.010 . 1 . . . . . 70 GLU N . 53301 3 121 . 1 . 1 71 71 LYS H H 1 7.884 0.005 . 1 . . . . . 71 LYS H . 53301 3 122 . 1 . 1 71 71 LYS N N 15 121.789 0.010 . 1 . . . . . 71 LYS N . 53301 3 123 . 1 . 1 72 72 ILE H H 1 8.009 0.005 . 1 . . . . . 72 ILE H . 53301 3 124 . 1 . 1 72 72 ILE N N 15 122.092 0.010 . 1 . . . . . 72 ILE N . 53301 3 125 . 1 . 1 73 73 ALA H H 1 8.456 0.005 . 1 . . . . . 73 ALA H . 53301 3 126 . 1 . 1 73 73 ALA N N 15 121.612 0.010 . 1 . . . . . 73 ALA N . 53301 3 127 . 1 . 1 74 74 PHE H H 1 8.129 0.005 . 1 . . . . . 74 PHE H . 53301 3 128 . 1 . 1 74 74 PHE N N 15 117.801 0.010 . 1 . . . . . 74 PHE N . 53301 3 129 . 1 . 1 75 75 GLN H H 1 8.166 0.005 . 1 . . . . . 75 GLN H . 53301 3 130 . 1 . 1 75 75 GLN N N 15 120.909 0.010 . 1 . . . . . 75 GLN N . 53301 3 131 . 1 . 1 76 76 TYR H H 1 7.703 0.005 . 1 . . . . . 76 TYR H . 53301 3 132 . 1 . 1 76 76 TYR N N 15 114.895 0.010 . 1 . . . . . 76 TYR N . 53301 3 133 . 1 . 1 77 77 GLY H H 1 7.522 0.005 . 1 . . . . . 77 GLY H . 53301 3 134 . 1 . 1 77 77 GLY N N 15 110.138 0.010 . 1 . . . . . 77 GLY N . 53301 3 135 . 1 . 1 78 78 ILE H H 1 8.268 0.005 . 1 . . . . . 78 ILE H . 53301 3 136 . 1 . 1 78 78 ILE N N 15 121.896 0.010 . 1 . . . . . 78 ILE N . 53301 3 137 . 1 . 1 79 79 THR H H 1 8.210 0.005 . 1 . . . . . 79 THR H . 53301 3 138 . 1 . 1 79 79 THR N N 15 119.384 0.010 . 1 . . . . . 79 THR N . 53301 3 139 . 1 . 1 80 80 ASP H H 1 7.945 0.005 . 1 . . . . . 80 ASP H . 53301 3 140 . 1 . 1 80 80 ASP N N 15 123.021 0.010 . 1 . . . . . 80 ASP N . 53301 3 141 . 1 . 1 81 81 LEU H H 1 8.384 0.005 . 1 . . . . . 81 LEU H . 53301 3 142 . 1 . 1 81 81 LEU N N 15 126.557 0.010 . 1 . . . . . 81 LEU N . 53301 3 143 . 1 . 1 82 82 ARG H H 1 8.417 0.005 . 1 . . . . . 82 ARG H . 53301 3 144 . 1 . 1 82 82 ARG N N 15 118.865 0.010 . 1 . . . . . 82 ARG N . 53301 3 145 . 1 . 1 83 83 GLY H H 1 8.268 0.005 . 1 . . . . . 83 GLY H . 53301 3 146 . 1 . 1 83 83 GLY N N 15 109.332 0.010 . 1 . . . . . 83 GLY N . 53301 3 147 . 1 . 1 84 84 MET H H 1 7.915 0.005 . 1 . . . . . 84 MET H . 53301 3 148 . 1 . 1 84 84 MET N N 15 123.779 0.010 . 1 . . . . . 84 MET N . 53301 3 149 . 1 . 1 85 85 LEU H H 1 8.310 0.005 . 1 . . . . . 85 LEU H . 53301 3 150 . 1 . 1 85 85 LEU N N 15 119.691 0.010 . 1 . . . . . 85 LEU N . 53301 3 151 . 1 . 1 86 86 LYS H H 1 7.747 0.005 . 1 . . . . . 86 LYS H . 53301 3 152 . 1 . 1 86 86 LYS N N 15 120.231 0.010 . 1 . . . . . 86 LYS N . 53301 3 153 . 1 . 1 87 87 ARG H H 1 7.625 0.005 . 1 . . . . . 87 ARG H . 53301 3 154 . 1 . 1 87 87 ARG N N 15 120.447 0.010 . 1 . . . . . 87 ARG N . 53301 3 155 . 1 . 1 88 88 LEU H H 1 8.308 0.005 . 1 . . . . . 88 LEU H . 53301 3 156 . 1 . 1 88 88 LEU N N 15 120.934 0.010 . 1 . . . . . 88 LEU N . 53301 3 157 . 1 . 1 89 89 LYS H H 1 7.926 0.005 . 1 . . . . . 89 LYS H . 53301 3 158 . 1 . 1 89 89 LYS N N 15 119.301 0.010 . 1 . . . . . 89 LYS N . 53301 3 159 . 1 . 1 90 90 ARG H H 1 7.502 0.005 . 1 . . . . . 90 ARG H . 53301 3 160 . 1 . 1 90 90 ARG N N 15 119.433 0.010 . 1 . . . . . 90 ARG N . 53301 3 161 . 1 . 1 91 91 LEU H H 1 7.885 0.005 . 1 . . . . . 91 LEU H . 53301 3 162 . 1 . 1 91 91 LEU N N 15 121.262 0.010 . 1 . . . . . 91 LEU N . 53301 3 163 . 1 . 1 92 92 LYS H H 1 8.062 0.005 . 1 . . . . . 92 LYS H . 53301 3 164 . 1 . 1 92 92 LYS N N 15 120.352 0.010 . 1 . . . . . 92 LYS N . 53301 3 165 . 1 . 1 93 93 ARG H H 1 7.828 0.005 . 1 . . . . . 93 ARG H . 53301 3 166 . 1 . 1 93 93 ARG N N 15 120.936 0.010 . 1 . . . . . 93 ARG N . 53301 3 167 . 1 . 1 94 94 MET H H 1 8.062 0.005 . 1 . . . . . 94 MET H . 53301 3 168 . 1 . 1 94 94 MET N N 15 121.122 0.010 . 1 . . . . . 94 MET N . 53301 3 169 . 1 . 1 95 95 ARG H H 1 8.151 0.005 . 1 . . . . . 95 ARG H . 53301 3 170 . 1 . 1 95 95 ARG N N 15 122.508 0.010 . 1 . . . . . 95 ARG N . 53301 3 171 . 1 . 1 96 96 ARG H H 1 8.236 0.005 . 1 . . . . . 96 ARG H . 53301 3 172 . 1 . 1 96 96 ARG N N 15 123.213 0.010 . 1 . . . . . 96 ARG N . 53301 3 173 . 1 . 1 97 97 GLU H H 1 8.411 0.005 . 1 . . . . . 97 GLU H . 53301 3 174 . 1 . 1 97 97 GLU N N 15 122.742 0.010 . 1 . . . . . 97 GLU N . 53301 3 175 . 1 . 1 98 98 GLU H H 1 8.301 0.005 . 1 . . . . . 98 GLU H . 53301 3 176 . 1 . 1 98 98 GLU N N 15 123.522 0.010 . 1 . . . . . 98 GLU N . 53301 3 177 . 1 . 1 99 99 LYS H H 1 8.267 0.005 . 1 . . . . . 99 LYS H . 53301 3 178 . 1 . 1 99 99 LYS N N 15 123.393 0.010 . 1 . . . . . 99 LYS N . 53301 3 179 . 1 . 1 100 100 LYS H H 1 8.287 0.005 . 1 . . . . . 100 LYS H . 53301 3 180 . 1 . 1 100 100 LYS N N 15 123.594 0.010 . 1 . . . . . 100 LYS N . 53301 3 181 . 1 . 1 101 101 SER H H 1 8.230 0.005 . 1 . . . . . 101 SER H . 53301 3 182 . 1 . 1 101 101 SER N N 15 117.845 0.010 . 1 . . . . . 101 SER N . 53301 3 183 . 1 . 1 102 102 ALA H H 1 8.260 0.005 . 1 . . . . . 102 ALA H . 53301 3 184 . 1 . 1 102 102 ALA N N 15 127.027 0.010 . 1 . . . . . 102 ALA N . 53301 3 185 . 1 . 1 103 103 ALA H H 1 8.046 0.005 . 1 . . . . . 103 ALA H . 53301 3 186 . 1 . 1 103 103 ALA N N 15 123.417 0.010 . 1 . . . . . 103 ALA N . 53301 3 187 . 1 . 1 104 104 PHE H H 1 7.903 0.005 . 1 . . . . . 104 PHE H . 53301 3 188 . 1 . 1 104 104 PHE N N 15 119.473 0.010 . 1 . . . . . 104 PHE N . 53301 3 189 . 1 . 1 105 105 ALA H H 1 7.986 0.005 . 1 . . . . . 105 ALA H . 53301 3 190 . 1 . 1 105 105 ALA N N 15 126.894 0.010 . 1 . . . . . 105 ALA N . 53301 3 191 . 1 . 1 106 106 LYS H H 1 7.743 0.005 . 1 . . . . . 106 LYS H . 53301 3 192 . 1 . 1 106 106 LYS N N 15 126.859 0.010 . 1 . . . . . 106 LYS N . 53301 3 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_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_4 _Assigned_chem_shift_list.Entry_ID 53301 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name 'sMyBP-C LKR-mutant M-domain in 125 mM NaCl' _Assigned_chem_shift_list.Sample_condition_list_ID 4 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_4 _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 4 '2D 1H-15N HSQC' . . . 53301 4 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 . . 53301 4 2 $software_2 . . 53301 4 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 8 8 GLU H H 1 8.373 0.005 . 1 . . . . . 8 GLU H . 53301 4 2 . 1 . 1 8 8 GLU N N 15 123.324 0.010 . 1 . . . . . 8 GLU N . 53301 4 3 . 1 . 1 9 9 SER H H 1 8.412 0.005 . 1 . . . . . 9 SER H . 53301 4 4 . 1 . 1 9 9 SER N N 15 117.983 0.010 . 1 . . . . . 9 SER N . 53301 4 5 . 1 . 1 10 10 THR H H 1 8.165 0.005 . 1 . . . . . 10 THR H . 53301 4 6 . 1 . 1 10 10 THR N N 15 116.356 0.010 . 1 . . . . . 10 THR N . 53301 4 7 . 1 . 1 11 11 GLY H H 1 8.348 0.005 . 1 . . . . . 11 GLY H . 53301 4 8 . 1 . 1 11 11 GLY N N 15 111.916 0.010 . 1 . . . . . 11 GLY N . 53301 4 9 . 1 . 1 12 12 THR H H 1 8.017 0.005 . 1 . . . . . 12 THR H . 53301 4 10 . 1 . 1 12 12 THR N N 15 114.302 0.010 . 1 . . . . . 12 THR N . 53301 4 11 . 1 . 1 13 13 THR H H 1 8.183 0.005 . 1 . . . . . 13 THR H . 53301 4 12 . 1 . 1 13 13 THR N N 15 119.888 0.010 . 1 . . . . . 13 THR N . 53301 4 13 . 1 . 1 15 15 ASN H H 1 8.429 0.005 . 1 . . . . . 15 ASN H . 53301 4 14 . 1 . 1 15 15 ASN N N 15 119.986 0.010 . 1 . . . . . 15 ASN N . 53301 4 15 . 1 . 1 16 16 ILE H H 1 7.968 0.005 . 1 . . . . . 16 ILE H . 53301 4 16 . 1 . 1 16 16 ILE N N 15 121.712 0.010 . 1 . . . . . 16 ILE N . 53301 4 17 . 1 . 1 17 17 ASP H H 1 8.313 0.005 . 1 . . . . . 17 ASP H . 53301 4 18 . 1 . 1 17 17 ASP N N 15 125.282 0.010 . 1 . . . . . 17 ASP N . 53301 4 19 . 1 . 1 18 18 ILE H H 1 8.061 0.005 . 1 . . . . . 18 ILE H . 53301 4 20 . 1 . 1 18 18 ILE N N 15 122.811 0.010 . 1 . . . . . 18 ILE N . 53301 4 21 . 1 . 1 19 19 ARG H H 1 8.262 0.005 . 1 . . . . . 19 ARG H . 53301 4 22 . 1 . 1 19 19 ARG N N 15 123.914 0.010 . 1 . . . . . 19 ARG N . 53301 4 23 . 1 . 1 20 20 SER H H 1 8.053 0.005 . 1 . . . . . 20 SER H . 53301 4 24 . 1 . 1 20 20 SER N N 15 116.690 0.010 . 1 . . . . . 20 SER N . 53301 4 25 . 1 . 1 21 21 ALA H H 1 8.078 0.005 . 1 . . . . . 21 ALA H . 53301 4 26 . 1 . 1 21 21 ALA N N 15 126.137 0.010 . 1 . . . . . 21 ALA N . 53301 4 27 . 1 . 1 22 22 PHE H H 1 7.928 0.005 . 1 . . . . . 22 PHE H . 53301 4 28 . 1 . 1 22 22 PHE N N 15 119.383 0.010 . 1 . . . . . 22 PHE N . 53301 4 29 . 1 . 1 23 23 LYS H H 1 7.994 0.005 . 1 . . . . . 23 LYS H . 53301 4 30 . 1 . 1 23 23 LYS N N 15 123.910 0.010 . 1 . . . . . 23 LYS N . 53301 4 31 . 1 . 1 24 24 ARG H H 1 8.307 0.005 . 1 . . . . . 24 ARG H . 53301 4 32 . 1 . 1 24 24 ARG N N 15 123.668 0.010 . 1 . . . . . 24 ARG N . 53301 4 33 . 1 . 1 25 25 SER H H 1 8.355 0.005 . 1 . . . . . 25 SER H . 53301 4 34 . 1 . 1 25 25 SER N N 15 118.093 0.010 . 1 . . . . . 25 SER N . 53301 4 35 . 1 . 1 26 26 GLY H H 1 8.411 0.005 . 1 . . . . . 26 GLY H . 53301 4 36 . 1 . 1 26 26 GLY N N 15 111.965 0.010 . 1 . . . . . 26 GLY N . 53301 4 37 . 1 . 1 27 27 GLU H H 1 8.210 0.005 . 1 . . . . . 27 GLU H . 53301 4 38 . 1 . 1 27 27 GLU N N 15 121.303 0.010 . 1 . . . . . 27 GLU N . 53301 4 39 . 1 . 1 28 28 GLY H H 1 8.521 0.005 . 1 . . . . . 28 GLY H . 53301 4 40 . 1 . 1 28 28 GLY N N 15 111.258 0.010 . 1 . . . . . 28 GLY N . 53301 4 41 . 1 . 1 29 29 GLN H H 1 8.153 0.005 . 1 . . . . . 29 GLN H . 53301 4 42 . 1 . 1 29 29 GLN N N 15 120.467 0.010 . 1 . . . . . 29 GLN N . 53301 4 43 . 1 . 1 30 30 GLU H H 1 8.565 0.005 . 1 . . . . . 30 GLU H . 53301 4 44 . 1 . 1 30 30 GLU N N 15 122.899 0.010 . 1 . . . . . 30 GLU N . 53301 4 45 . 1 . 1 31 31 ASP H H 1 8.317 0.005 . 1 . . . . . 31 ASP H . 53301 4 46 . 1 . 1 31 31 ASP N N 15 122.187 0.010 . 1 . . . . . 31 ASP N . 53301 4 47 . 1 . 1 32 32 ALA H H 1 8.221 0.005 . 1 . . . . . 32 ALA H . 53301 4 48 . 1 . 1 32 32 ALA N N 15 125.746 0.010 . 1 . . . . . 32 ALA N . 53301 4 49 . 1 . 1 33 33 GLY H H 1 8.333 0.005 . 1 . . . . . 33 GLY H . 53301 4 50 . 1 . 1 33 33 GLY N N 15 108.582 0.010 . 1 . . . . . 33 GLY N . 53301 4 51 . 1 . 1 34 34 GLU H H 1 8.174 0.005 . 1 . . . . . 34 GLU H . 53301 4 52 . 1 . 1 34 34 GLU N N 15 121.169 0.010 . 1 . . . . . 34 GLU N . 53301 4 53 . 1 . 1 35 35 LEU H H 1 8.107 0.005 . 1 . . . . . 35 LEU H . 53301 4 54 . 1 . 1 35 35 LEU N N 15 123.210 0.010 . 1 . . . . . 35 LEU N . 53301 4 55 . 1 . 1 36 36 ASP H H 1 8.104 0.005 . 1 . . . . . 36 ASP H . 53301 4 56 . 1 . 1 36 36 ASP N N 15 121.517 0.010 . 1 . . . . . 36 ASP N . 53301 4 57 . 1 . 1 37 37 PHE H H 1 8.263 0.005 . 1 . . . . . 37 PHE H . 53301 4 58 . 1 . 1 37 37 PHE N N 15 122.720 0.010 . 1 . . . . . 37 PHE N . 53301 4 59 . 1 . 1 38 38 SER H H 1 8.307 0.005 . 1 . . . . . 38 SER H . 53301 4 60 . 1 . 1 38 38 SER N N 15 117.499 0.010 . 1 . . . . . 38 SER N . 53301 4 61 . 1 . 1 39 39 GLY H H 1 8.117 0.005 . 1 . . . . . 39 GLY H . 53301 4 62 . 1 . 1 39 39 GLY N N 15 111.345 0.010 . 1 . . . . . 39 GLY N . 53301 4 63 . 1 . 1 40 40 LEU H H 1 7.842 0.005 . 1 . . . . . 40 LEU H . 53301 4 64 . 1 . 1 40 40 LEU N N 15 122.114 0.010 . 1 . . . . . 40 LEU N . 53301 4 65 . 1 . 1 41 41 LEU H H 1 7.957 0.005 . 1 . . . . . 41 LEU H . 53301 4 66 . 1 . 1 41 41 LEU N N 15 121.518 0.010 . 1 . . . . . 41 LEU N . 53301 4 67 . 1 . 1 42 42 LYS H H 1 8.015 0.005 . 1 . . . . . 42 LYS H . 53301 4 68 . 1 . 1 42 42 LYS N N 15 122.353 0.010 . 1 . . . . . 42 LYS N . 53301 4 69 . 1 . 1 43 43 ARG H H 1 8.149 0.005 . 1 . . . . . 43 ARG H . 53301 4 70 . 1 . 1 43 43 ARG N N 15 122.749 0.010 . 1 . . . . . 43 ARG N . 53301 4 71 . 1 . 1 44 44 ARG H H 1 8.261 0.005 . 1 . . . . . 44 ARG H . 53301 4 72 . 1 . 1 44 44 ARG N N 15 123.226 0.010 . 1 . . . . . 44 ARG N . 53301 4 73 . 1 . 1 45 45 GLU H H 1 8.373 0.005 . 1 . . . . . 45 GLU H . 53301 4 74 . 1 . 1 45 45 GLU N N 15 123.192 0.010 . 1 . . . . . 45 GLU N . 53301 4 75 . 1 . 1 46 46 VAL H H 1 8.088 0.005 . 1 . . . . . 46 VAL H . 53301 4 76 . 1 . 1 46 46 VAL N N 15 122.447 0.010 . 1 . . . . . 46 VAL N . 53301 4 77 . 1 . 1 47 47 LYS H H 1 8.340 0.005 . 1 . . . . . 47 LYS H . 53301 4 78 . 1 . 1 47 47 LYS N N 15 126.039 0.010 . 1 . . . . . 47 LYS N . 53301 4 79 . 1 . 1 48 48 GLN H H 1 8.383 0.005 . 1 . . . . . 48 GLN H . 53301 4 80 . 1 . 1 48 48 GLN N N 15 122.798 0.010 . 1 . . . . . 48 GLN N . 53301 4 81 . 1 . 1 49 49 GLN H H 1 8.379 0.005 . 1 . . . . . 49 GLN H . 53301 4 82 . 1 . 1 49 49 GLN N N 15 122.177 0.010 . 1 . . . . . 49 GLN N . 53301 4 83 . 1 . 1 50 50 GLU H H 1 8.409 0.005 . 1 . . . . . 50 GLU H . 53301 4 84 . 1 . 1 50 50 GLU N N 15 122.673 0.010 . 1 . . . . . 50 GLU N . 53301 4 85 . 1 . 1 51 51 GLU H H 1 8.321 0.005 . 1 . . . . . 51 GLU H . 53301 4 86 . 1 . 1 51 51 GLU N N 15 122.285 0.010 . 1 . . . . . 51 GLU N . 53301 4 87 . 1 . 1 52 52 GLU H H 1 8.328 0.005 . 1 . . . . . 52 GLU H . 53301 4 88 . 1 . 1 52 52 GLU N N 15 124.174 0.010 . 1 . . . . . 52 GLU N . 53301 4 89 . 1 . 1 54 54 GLN H H 1 8.504 0.005 . 1 . . . . . 54 GLN H . 53301 4 90 . 1 . 1 54 54 GLN N N 15 121.931 0.010 . 1 . . . . . 54 GLN N . 53301 4 91 . 1 . 1 55 55 VAL H H 1 8.062 0.005 . 1 . . . . . 55 VAL H . 53301 4 92 . 1 . 1 55 55 VAL N N 15 122.090 0.010 . 1 . . . . . 55 VAL N . 53301 4 93 . 1 . 1 56 56 ASP H H 1 8.351 0.005 . 1 . . . . . 56 ASP H . 53301 4 94 . 1 . 1 56 56 ASP N N 15 125.593 0.010 . 1 . . . . . 56 ASP N . 53301 4 95 . 1 . 1 57 57 VAL H H 1 8.139 0.005 . 1 . . . . . 57 VAL H . 53301 4 96 . 1 . 1 57 57 VAL N N 15 124.900 0.010 . 1 . . . . . 57 VAL N . 53301 4 97 . 1 . 1 58 58 TRP H H 1 7.614 0.005 . 1 . . . . . 58 TRP H . 53301 4 98 . 1 . 1 58 58 TRP N N 15 122.026 0.010 . 1 . . . . . 58 TRP N . 53301 4 99 . 1 . 1 59 59 GLU H H 1 7.518 0.005 . 1 . . . . . 59 GLU H . 53301 4 100 . 1 . 1 59 59 GLU N N 15 119.322 0.010 . 1 . . . . . 59 GLU N . 53301 4 101 . 1 . 1 60 60 LEU H H 1 7.362 0.005 . 1 . . . . . 60 LEU H . 53301 4 102 . 1 . 1 60 60 LEU N N 15 118.983 0.010 . 1 . . . . . 60 LEU N . 53301 4 103 . 1 . 1 61 61 LEU H H 1 8.040 0.005 . 1 . . . . . 61 LEU H . 53301 4 104 . 1 . 1 61 61 LEU N N 15 118.872 0.010 . 1 . . . . . 61 LEU N . 53301 4 105 . 1 . 1 62 62 LYS H H 1 7.932 0.005 . 1 . . . . . 62 LYS H . 53301 4 106 . 1 . 1 62 62 LYS N N 15 119.369 0.010 . 1 . . . . . 62 LYS N . 53301 4 107 . 1 . 1 63 63 ASN H H 1 7.268 0.005 . 1 . . . . . 63 ASN H . 53301 4 108 . 1 . 1 63 63 ASN N N 15 114.655 0.010 . 1 . . . . . 63 ASN N . 53301 4 109 . 1 . 1 64 64 ALA H H 1 7.359 0.005 . 1 . . . . . 64 ALA H . 53301 4 110 . 1 . 1 64 64 ALA N N 15 124.459 0.010 . 1 . . . . . 64 ALA N . 53301 4 111 . 1 . 1 65 65 LYS H H 1 8.620 0.005 . 1 . . . . . 65 LYS H . 53301 4 112 . 1 . 1 65 65 LYS N N 15 122.548 0.010 . 1 . . . . . 65 LYS N . 53301 4 113 . 1 . 1 67 67 SER H H 1 7.603 0.005 . 1 . . . . . 67 SER H . 53301 4 114 . 1 . 1 67 67 SER N N 15 111.448 0.010 . 1 . . . . . 67 SER N . 53301 4 115 . 1 . 1 68 68 GLU H H 1 8.235 0.005 . 1 . . . . . 68 GLU H . 53301 4 116 . 1 . 1 68 68 GLU N N 15 121.260 0.010 . 1 . . . . . 68 GLU N . 53301 4 117 . 1 . 1 69 69 TYR H H 1 7.277 0.005 . 1 . . . . . 69 TYR H . 53301 4 118 . 1 . 1 69 69 TYR N N 15 118.865 0.010 . 1 . . . . . 69 TYR N . 53301 4 119 . 1 . 1 70 70 GLU H H 1 8.675 0.005 . 1 . . . . . 70 GLU H . 53301 4 120 . 1 . 1 70 70 GLU N N 15 117.858 0.010 . 1 . . . . . 70 GLU N . 53301 4 121 . 1 . 1 71 71 LYS H H 1 7.886 0.005 . 1 . . . . . 71 LYS H . 53301 4 122 . 1 . 1 71 71 LYS N N 15 121.791 0.010 . 1 . . . . . 71 LYS N . 53301 4 123 . 1 . 1 72 72 ILE H H 1 8.012 0.005 . 1 . . . . . 72 ILE H . 53301 4 124 . 1 . 1 72 72 ILE N N 15 122.094 0.010 . 1 . . . . . 72 ILE N . 53301 4 125 . 1 . 1 73 73 ALA H H 1 8.458 0.005 . 1 . . . . . 73 ALA H . 53301 4 126 . 1 . 1 73 73 ALA N N 15 121.615 0.010 . 1 . . . . . 73 ALA N . 53301 4 127 . 1 . 1 74 74 PHE H H 1 8.131 0.005 . 1 . . . . . 74 PHE H . 53301 4 128 . 1 . 1 74 74 PHE N N 15 117.796 0.010 . 1 . . . . . 74 PHE N . 53301 4 129 . 1 . 1 75 75 GLN H H 1 8.170 0.005 . 1 . . . . . 75 GLN H . 53301 4 130 . 1 . 1 75 75 GLN N N 15 120.927 0.010 . 1 . . . . . 75 GLN N . 53301 4 131 . 1 . 1 76 76 TYR H H 1 7.707 0.005 . 1 . . . . . 76 TYR H . 53301 4 132 . 1 . 1 76 76 TYR N N 15 114.891 0.010 . 1 . . . . . 76 TYR N . 53301 4 133 . 1 . 1 77 77 GLY H H 1 7.522 0.005 . 1 . . . . . 77 GLY H . 53301 4 134 . 1 . 1 77 77 GLY N N 15 110.169 0.010 . 1 . . . . . 77 GLY N . 53301 4 135 . 1 . 1 78 78 ILE H H 1 8.271 0.005 . 1 . . . . . 78 ILE H . 53301 4 136 . 1 . 1 78 78 ILE N N 15 121.904 0.010 . 1 . . . . . 78 ILE N . 53301 4 137 . 1 . 1 79 79 THR H H 1 8.209 0.005 . 1 . . . . . 79 THR H . 53301 4 138 . 1 . 1 79 79 THR N N 15 119.378 0.010 . 1 . . . . . 79 THR N . 53301 4 139 . 1 . 1 80 80 ASP H H 1 7.946 0.005 . 1 . . . . . 80 ASP H . 53301 4 140 . 1 . 1 80 80 ASP N N 15 123.047 0.010 . 1 . . . . . 80 ASP N . 53301 4 141 . 1 . 1 81 81 LEU H H 1 8.380 0.005 . 1 . . . . . 81 LEU H . 53301 4 142 . 1 . 1 81 81 LEU N N 15 126.573 0.010 . 1 . . . . . 81 LEU N . 53301 4 143 . 1 . 1 82 82 ARG H H 1 8.415 0.005 . 1 . . . . . 82 ARG H . 53301 4 144 . 1 . 1 82 82 ARG N N 15 118.887 0.010 . 1 . . . . . 82 ARG N . 53301 4 145 . 1 . 1 83 83 GLY H H 1 8.270 0.005 . 1 . . . . . 83 GLY H . 53301 4 146 . 1 . 1 83 83 GLY N N 15 109.335 0.010 . 1 . . . . . 83 GLY N . 53301 4 147 . 1 . 1 84 84 MET H H 1 7.912 0.005 . 1 . . . . . 84 MET H . 53301 4 148 . 1 . 1 84 84 MET N N 15 123.789 0.010 . 1 . . . . . 84 MET N . 53301 4 149 . 1 . 1 85 85 LEU H H 1 8.312 0.005 . 1 . . . . . 85 LEU H . 53301 4 150 . 1 . 1 85 85 LEU N N 15 119.705 0.010 . 1 . . . . . 85 LEU N . 53301 4 151 . 1 . 1 86 86 LYS H H 1 7.752 0.005 . 1 . . . . . 86 LYS H . 53301 4 152 . 1 . 1 86 86 LYS N N 15 120.257 0.010 . 1 . . . . . 86 LYS N . 53301 4 153 . 1 . 1 87 87 ARG H H 1 7.627 0.005 . 1 . . . . . 87 ARG H . 53301 4 154 . 1 . 1 87 87 ARG N N 15 120.480 0.010 . 1 . . . . . 87 ARG N . 53301 4 155 . 1 . 1 88 88 LEU H H 1 8.317 0.005 . 1 . . . . . 88 LEU H . 53301 4 156 . 1 . 1 88 88 LEU N N 15 120.954 0.010 . 1 . . . . . 88 LEU N . 53301 4 157 . 1 . 1 89 89 LYS H H 1 7.937 0.005 . 1 . . . . . 89 LYS H . 53301 4 158 . 1 . 1 89 89 LYS N N 15 119.303 0.010 . 1 . . . . . 89 LYS N . 53301 4 159 . 1 . 1 90 90 ARG H H 1 7.502 0.005 . 1 . . . . . 90 ARG H . 53301 4 160 . 1 . 1 90 90 ARG N N 15 119.445 0.010 . 1 . . . . . 90 ARG N . 53301 4 161 . 1 . 1 91 91 LEU H H 1 7.891 0.005 . 1 . . . . . 91 LEU H . 53301 4 162 . 1 . 1 91 91 LEU N N 15 121.251 0.010 . 1 . . . . . 91 LEU N . 53301 4 163 . 1 . 1 92 92 LYS H H 1 8.063 0.005 . 1 . . . . . 92 LYS H . 53301 4 164 . 1 . 1 92 92 LYS N N 15 120.296 0.010 . 1 . . . . . 92 LYS N . 53301 4 165 . 1 . 1 93 93 ARG H H 1 7.824 0.005 . 1 . . . . . 93 ARG H . 53301 4 166 . 1 . 1 93 93 ARG N N 15 120.915 0.010 . 1 . . . . . 93 ARG N . 53301 4 167 . 1 . 1 94 94 MET H H 1 8.061 0.005 . 1 . . . . . 94 MET H . 53301 4 168 . 1 . 1 94 94 MET N N 15 121.062 0.010 . 1 . . . . . 94 MET N . 53301 4 169 . 1 . 1 95 95 ARG H H 1 8.146 0.005 . 1 . . . . . 95 ARG H . 53301 4 170 . 1 . 1 95 95 ARG N N 15 122.422 0.010 . 1 . . . . . 95 ARG N . 53301 4 171 . 1 . 1 96 96 ARG H H 1 8.227 0.005 . 1 . . . . . 96 ARG H . 53301 4 172 . 1 . 1 96 96 ARG N N 15 123.181 0.010 . 1 . . . . . 96 ARG N . 53301 4 173 . 1 . 1 97 97 GLU H H 1 8.410 0.005 . 1 . . . . . 97 GLU H . 53301 4 174 . 1 . 1 97 97 GLU N N 15 122.701 0.010 . 1 . . . . . 97 GLU N . 53301 4 175 . 1 . 1 98 98 GLU H H 1 8.297 0.005 . 1 . . . . . 98 GLU H . 53301 4 176 . 1 . 1 98 98 GLU N N 15 123.484 0.010 . 1 . . . . . 98 GLU N . 53301 4 177 . 1 . 1 99 99 LYS H H 1 8.265 0.005 . 1 . . . . . 99 LYS H . 53301 4 178 . 1 . 1 99 99 LYS N N 15 123.381 0.010 . 1 . . . . . 99 LYS N . 53301 4 179 . 1 . 1 100 100 LYS H H 1 8.281 0.005 . 1 . . . . . 100 LYS H . 53301 4 180 . 1 . 1 100 100 LYS N N 15 123.560 0.010 . 1 . . . . . 100 LYS N . 53301 4 181 . 1 . 1 101 101 SER H H 1 8.227 0.005 . 1 . . . . . 101 SER H . 53301 4 182 . 1 . 1 101 101 SER N N 15 117.797 0.010 . 1 . . . . . 101 SER N . 53301 4 183 . 1 . 1 102 102 ALA H H 1 8.257 0.005 . 1 . . . . . 102 ALA H . 53301 4 184 . 1 . 1 102 102 ALA N N 15 127.030 0.010 . 1 . . . . . 102 ALA N . 53301 4 185 . 1 . 1 103 103 ALA H H 1 8.045 0.005 . 1 . . . . . 103 ALA H . 53301 4 186 . 1 . 1 103 103 ALA N N 15 123.417 0.010 . 1 . . . . . 103 ALA N . 53301 4 187 . 1 . 1 104 104 PHE H H 1 7.902 0.005 . 1 . . . . . 104 PHE H . 53301 4 188 . 1 . 1 104 104 PHE N N 15 119.473 0.010 . 1 . . . . . 104 PHE N . 53301 4 189 . 1 . 1 105 105 ALA H H 1 7.986 0.005 . 1 . . . . . 105 ALA H . 53301 4 190 . 1 . 1 105 105 ALA N N 15 126.892 0.010 . 1 . . . . . 105 ALA N . 53301 4 191 . 1 . 1 106 106 LYS H H 1 7.744 0.005 . 1 . . . . . 106 LYS H . 53301 4 192 . 1 . 1 106 106 LYS N N 15 126.864 0.010 . 1 . . . . . 106 LYS N . 53301 4 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_5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_5 _Assigned_chem_shift_list.Entry_ID 53301 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Name 'sMyBP-C LKR-mutant M-domain in 150 mM NaCl' _Assigned_chem_shift_list.Sample_condition_list_ID 5 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_5 _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 5 '2D 1H-15N HSQC' . . . 53301 5 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 . . 53301 5 2 $software_2 . . 53301 5 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 8 8 GLU H H 1 8.375 0.005 . 1 . . . . . 8 GLU H . 53301 5 2 . 1 . 1 8 8 GLU N N 15 123.299 0.010 . 1 . . . . . 8 GLU N . 53301 5 3 . 1 . 1 9 9 SER H H 1 8.415 0.005 . 1 . . . . . 9 SER H . 53301 5 4 . 1 . 1 9 9 SER N N 15 117.983 0.010 . 1 . . . . . 9 SER N . 53301 5 5 . 1 . 1 10 10 THR H H 1 8.167 0.005 . 1 . . . . . 10 THR H . 53301 5 6 . 1 . 1 10 10 THR N N 15 116.373 0.010 . 1 . . . . . 10 THR N . 53301 5 7 . 1 . 1 11 11 GLY H H 1 8.348 0.005 . 1 . . . . . 11 GLY H . 53301 5 8 . 1 . 1 11 11 GLY N N 15 111.922 0.010 . 1 . . . . . 11 GLY N . 53301 5 9 . 1 . 1 12 12 THR H H 1 8.017 0.005 . 1 . . . . . 12 THR H . 53301 5 10 . 1 . 1 12 12 THR N N 15 114.312 0.010 . 1 . . . . . 12 THR N . 53301 5 11 . 1 . 1 13 13 THR H H 1 8.185 0.005 . 1 . . . . . 13 THR H . 53301 5 12 . 1 . 1 13 13 THR N N 15 119.886 0.010 . 1 . . . . . 13 THR N . 53301 5 13 . 1 . 1 15 15 ASN H H 1 8.431 0.005 . 1 . . . . . 15 ASN H . 53301 5 14 . 1 . 1 15 15 ASN N N 15 119.991 0.010 . 1 . . . . . 15 ASN N . 53301 5 15 . 1 . 1 16 16 ILE H H 1 7.972 0.005 . 1 . . . . . 16 ILE H . 53301 5 16 . 1 . 1 16 16 ILE N N 15 121.744 0.010 . 1 . . . . . 16 ILE N . 53301 5 17 . 1 . 1 17 17 ASP H H 1 8.314 0.005 . 1 . . . . . 17 ASP H . 53301 5 18 . 1 . 1 17 17 ASP N N 15 125.277 0.010 . 1 . . . . . 17 ASP N . 53301 5 19 . 1 . 1 18 18 ILE H H 1 8.059 0.005 . 1 . . . . . 18 ILE H . 53301 5 20 . 1 . 1 18 18 ILE N N 15 122.792 0.010 . 1 . . . . . 18 ILE N . 53301 5 21 . 1 . 1 19 19 ARG H H 1 8.263 0.005 . 1 . . . . . 19 ARG H . 53301 5 22 . 1 . 1 19 19 ARG N N 15 123.927 0.010 . 1 . . . . . 19 ARG N . 53301 5 23 . 1 . 1 20 20 SER H H 1 8.056 0.005 . 1 . . . . . 20 SER H . 53301 5 24 . 1 . 1 20 20 SER N N 15 116.695 0.010 . 1 . . . . . 20 SER N . 53301 5 25 . 1 . 1 21 21 ALA H H 1 8.080 0.005 . 1 . . . . . 21 ALA H . 53301 5 26 . 1 . 1 21 21 ALA N N 15 126.133 0.010 . 1 . . . . . 21 ALA N . 53301 5 27 . 1 . 1 22 22 PHE H H 1 7.931 0.005 . 1 . . . . . 22 PHE H . 53301 5 28 . 1 . 1 22 22 PHE N N 15 119.366 0.010 . 1 . . . . . 22 PHE N . 53301 5 29 . 1 . 1 23 23 LYS H H 1 7.995 0.005 . 1 . . . . . 23 LYS H . 53301 5 30 . 1 . 1 23 23 LYS N N 15 123.912 0.010 . 1 . . . . . 23 LYS N . 53301 5 31 . 1 . 1 24 24 ARG H H 1 8.308 0.005 . 1 . . . . . 24 ARG H . 53301 5 32 . 1 . 1 24 24 ARG N N 15 123.676 0.010 . 1 . . . . . 24 ARG N . 53301 5 33 . 1 . 1 25 25 SER H H 1 8.355 0.005 . 1 . . . . . 25 SER H . 53301 5 34 . 1 . 1 25 25 SER N N 15 118.092 0.010 . 1 . . . . . 25 SER N . 53301 5 35 . 1 . 1 26 26 GLY H H 1 8.411 0.005 . 1 . . . . . 26 GLY H . 53301 5 36 . 1 . 1 26 26 GLY N N 15 111.960 0.010 . 1 . . . . . 26 GLY N . 53301 5 37 . 1 . 1 27 27 GLU H H 1 8.211 0.005 . 1 . . . . . 27 GLU H . 53301 5 38 . 1 . 1 27 27 GLU N N 15 121.313 0.010 . 1 . . . . . 27 GLU N . 53301 5 39 . 1 . 1 28 28 GLY H H 1 8.522 0.005 . 1 . . . . . 28 GLY H . 53301 5 40 . 1 . 1 28 28 GLY N N 15 111.259 0.010 . 1 . . . . . 28 GLY N . 53301 5 41 . 1 . 1 29 29 GLN H H 1 8.154 0.005 . 1 . . . . . 29 GLN H . 53301 5 42 . 1 . 1 29 29 GLN N N 15 120.476 0.010 . 1 . . . . . 29 GLN N . 53301 5 43 . 1 . 1 30 30 GLU H H 1 8.566 0.005 . 1 . . . . . 30 GLU H . 53301 5 44 . 1 . 1 30 30 GLU N N 15 122.899 0.010 . 1 . . . . . 30 GLU N . 53301 5 45 . 1 . 1 31 31 ASP H H 1 8.320 0.005 . 1 . . . . . 31 ASP H . 53301 5 46 . 1 . 1 31 31 ASP N N 15 122.189 0.010 . 1 . . . . . 31 ASP N . 53301 5 47 . 1 . 1 32 32 ALA H H 1 8.223 0.005 . 1 . . . . . 32 ALA H . 53301 5 48 . 1 . 1 32 32 ALA N N 15 125.752 0.010 . 1 . . . . . 32 ALA N . 53301 5 49 . 1 . 1 33 33 GLY H H 1 8.333 0.005 . 1 . . . . . 33 GLY H . 53301 5 50 . 1 . 1 33 33 GLY N N 15 108.595 0.010 . 1 . . . . . 33 GLY N . 53301 5 51 . 1 . 1 34 34 GLU H H 1 8.175 0.005 . 1 . . . . . 34 GLU H . 53301 5 52 . 1 . 1 34 34 GLU N N 15 121.186 0.010 . 1 . . . . . 34 GLU N . 53301 5 53 . 1 . 1 35 35 LEU H H 1 8.110 0.005 . 1 . . . . . 35 LEU H . 53301 5 54 . 1 . 1 35 35 LEU N N 15 123.229 0.010 . 1 . . . . . 35 LEU N . 53301 5 55 . 1 . 1 36 36 ASP H H 1 8.107 0.005 . 1 . . . . . 36 ASP H . 53301 5 56 . 1 . 1 36 36 ASP N N 15 121.524 0.010 . 1 . . . . . 36 ASP N . 53301 5 57 . 1 . 1 37 37 PHE H H 1 8.263 0.005 . 1 . . . . . 37 PHE H . 53301 5 58 . 1 . 1 37 37 PHE N N 15 122.730 0.010 . 1 . . . . . 37 PHE N . 53301 5 59 . 1 . 1 38 38 SER H H 1 8.308 0.005 . 1 . . . . . 38 SER H . 53301 5 60 . 1 . 1 38 38 SER N N 15 117.519 0.010 . 1 . . . . . 38 SER N . 53301 5 61 . 1 . 1 39 39 GLY H H 1 8.115 0.005 . 1 . . . . . 39 GLY H . 53301 5 62 . 1 . 1 39 39 GLY N N 15 111.350 0.010 . 1 . . . . . 39 GLY N . 53301 5 63 . 1 . 1 40 40 LEU H H 1 7.845 0.005 . 1 . . . . . 40 LEU H . 53301 5 64 . 1 . 1 40 40 LEU N N 15 122.126 0.010 . 1 . . . . . 40 LEU N . 53301 5 65 . 1 . 1 41 41 LEU H H 1 7.957 0.005 . 1 . . . . . 41 LEU H . 53301 5 66 . 1 . 1 41 41 LEU N N 15 121.521 0.010 . 1 . . . . . 41 LEU N . 53301 5 67 . 1 . 1 42 42 LYS H H 1 8.015 0.005 . 1 . . . . . 42 LYS H . 53301 5 68 . 1 . 1 42 42 LYS N N 15 122.353 0.010 . 1 . . . . . 42 LYS N . 53301 5 69 . 1 . 1 43 43 ARG H H 1 8.149 0.005 . 1 . . . . . 43 ARG H . 53301 5 70 . 1 . 1 43 43 ARG N N 15 122.737 0.010 . 1 . . . . . 43 ARG N . 53301 5 71 . 1 . 1 44 44 ARG H H 1 8.259 0.005 . 1 . . . . . 44 ARG H . 53301 5 72 . 1 . 1 44 44 ARG N N 15 123.232 0.010 . 1 . . . . . 44 ARG N . 53301 5 73 . 1 . 1 45 45 GLU H H 1 8.371 0.005 . 1 . . . . . 45 GLU H . 53301 5 74 . 1 . 1 45 45 GLU N N 15 123.208 0.010 . 1 . . . . . 45 GLU N . 53301 5 75 . 1 . 1 46 46 VAL H H 1 8.090 0.005 . 1 . . . . . 46 VAL H . 53301 5 76 . 1 . 1 46 46 VAL N N 15 122.470 0.010 . 1 . . . . . 46 VAL N . 53301 5 77 . 1 . 1 47 47 LYS H H 1 8.340 0.005 . 1 . . . . . 47 LYS H . 53301 5 78 . 1 . 1 47 47 LYS N N 15 126.062 0.010 . 1 . . . . . 47 LYS N . 53301 5 79 . 1 . 1 48 48 GLN H H 1 8.385 0.005 . 1 . . . . . 48 GLN H . 53301 5 80 . 1 . 1 48 48 GLN N N 15 122.809 0.010 . 1 . . . . . 48 GLN N . 53301 5 81 . 1 . 1 49 49 GLN H H 1 8.381 0.005 . 1 . . . . . 49 GLN H . 53301 5 82 . 1 . 1 49 49 GLN N N 15 122.209 0.010 . 1 . . . . . 49 GLN N . 53301 5 83 . 1 . 1 50 50 GLU H H 1 8.411 0.005 . 1 . . . . . 50 GLU H . 53301 5 84 . 1 . 1 50 50 GLU N N 15 122.720 0.010 . 1 . . . . . 50 GLU N . 53301 5 85 . 1 . 1 51 51 GLU H H 1 8.322 0.005 . 1 . . . . . 51 GLU H . 53301 5 86 . 1 . 1 51 51 GLU N N 15 122.282 0.010 . 1 . . . . . 51 GLU N . 53301 5 87 . 1 . 1 52 52 GLU H H 1 8.331 0.005 . 1 . . . . . 52 GLU H . 53301 5 88 . 1 . 1 52 52 GLU N N 15 124.184 0.010 . 1 . . . . . 52 GLU N . 53301 5 89 . 1 . 1 54 54 GLN H H 1 8.505 0.005 . 1 . . . . . 54 GLN H . 53301 5 90 . 1 . 1 54 54 GLN N N 15 121.952 0.010 . 1 . . . . . 54 GLN N . 53301 5 91 . 1 . 1 55 55 VAL H H 1 8.066 0.005 . 1 . . . . . 55 VAL H . 53301 5 92 . 1 . 1 55 55 VAL N N 15 122.136 0.010 . 1 . . . . . 55 VAL N . 53301 5 93 . 1 . 1 56 56 ASP H H 1 8.351 0.005 . 1 . . . . . 56 ASP H . 53301 5 94 . 1 . 1 56 56 ASP N N 15 125.635 0.010 . 1 . . . . . 56 ASP N . 53301 5 95 . 1 . 1 57 57 VAL H H 1 8.145 0.005 . 1 . . . . . 57 VAL H . 53301 5 96 . 1 . 1 57 57 VAL N N 15 124.930 0.010 . 1 . . . . . 57 VAL N . 53301 5 97 . 1 . 1 58 58 TRP H H 1 7.616 0.005 . 1 . . . . . 58 TRP H . 53301 5 98 . 1 . 1 58 58 TRP N N 15 122.040 0.010 . 1 . . . . . 58 TRP N . 53301 5 99 . 1 . 1 59 59 GLU H H 1 7.515 0.005 . 1 . . . . . 59 GLU H . 53301 5 100 . 1 . 1 59 59 GLU N N 15 119.331 0.010 . 1 . . . . . 59 GLU N . 53301 5 101 . 1 . 1 60 60 LEU H H 1 7.363 0.005 . 1 . . . . . 60 LEU H . 53301 5 102 . 1 . 1 60 60 LEU N N 15 118.981 0.010 . 1 . . . . . 60 LEU N . 53301 5 103 . 1 . 1 61 61 LEU H H 1 8.047 0.005 . 1 . . . . . 61 LEU H . 53301 5 104 . 1 . 1 61 61 LEU N N 15 118.892 0.010 . 1 . . . . . 61 LEU N . 53301 5 105 . 1 . 1 62 62 LYS H H 1 7.935 0.005 . 1 . . . . . 62 LYS H . 53301 5 106 . 1 . 1 62 62 LYS N N 15 119.364 0.010 . 1 . . . . . 62 LYS N . 53301 5 107 . 1 . 1 63 63 ASN H H 1 7.264 0.005 . 1 . . . . . 63 ASN H . 53301 5 108 . 1 . 1 63 63 ASN N N 15 114.648 0.010 . 1 . . . . . 63 ASN N . 53301 5 109 . 1 . 1 64 64 ALA H H 1 7.358 0.005 . 1 . . . . . 64 ALA H . 53301 5 110 . 1 . 1 64 64 ALA N N 15 124.465 0.010 . 1 . . . . . 64 ALA N . 53301 5 111 . 1 . 1 65 65 LYS H H 1 8.620 0.005 . 1 . . . . . 65 LYS H . 53301 5 112 . 1 . 1 65 65 LYS N N 15 122.542 0.010 . 1 . . . . . 65 LYS N . 53301 5 113 . 1 . 1 67 67 SER H H 1 7.602 0.005 . 1 . . . . . 67 SER H . 53301 5 114 . 1 . 1 67 67 SER N N 15 111.453 0.010 . 1 . . . . . 67 SER N . 53301 5 115 . 1 . 1 68 68 GLU H H 1 8.237 0.005 . 1 . . . . . 68 GLU H . 53301 5 116 . 1 . 1 68 68 GLU N N 15 121.258 0.010 . 1 . . . . . 68 GLU N . 53301 5 117 . 1 . 1 69 69 TYR H H 1 7.275 0.005 . 1 . . . . . 69 TYR H . 53301 5 118 . 1 . 1 69 69 TYR N N 15 118.863 0.010 . 1 . . . . . 69 TYR N . 53301 5 119 . 1 . 1 70 70 GLU H H 1 8.676 0.005 . 1 . . . . . 70 GLU H . 53301 5 120 . 1 . 1 70 70 GLU N N 15 117.858 0.010 . 1 . . . . . 70 GLU N . 53301 5 121 . 1 . 1 71 71 LYS H H 1 7.887 0.005 . 1 . . . . . 71 LYS H . 53301 5 122 . 1 . 1 71 71 LYS N N 15 121.791 0.010 . 1 . . . . . 71 LYS N . 53301 5 123 . 1 . 1 72 72 ILE H H 1 8.013 0.005 . 1 . . . . . 72 ILE H . 53301 5 124 . 1 . 1 72 72 ILE N N 15 122.107 0.010 . 1 . . . . . 72 ILE N . 53301 5 125 . 1 . 1 73 73 ALA H H 1 8.460 0.005 . 1 . . . . . 73 ALA H . 53301 5 126 . 1 . 1 73 73 ALA N N 15 121.616 0.010 . 1 . . . . . 73 ALA N . 53301 5 127 . 1 . 1 74 74 PHE H H 1 8.132 0.005 . 1 . . . . . 74 PHE H . 53301 5 128 . 1 . 1 74 74 PHE N N 15 117.780 0.010 . 1 . . . . . 74 PHE N . 53301 5 129 . 1 . 1 75 75 GLN H H 1 8.173 0.005 . 1 . . . . . 75 GLN H . 53301 5 130 . 1 . 1 75 75 GLN N N 15 120.933 0.010 . 1 . . . . . 75 GLN N . 53301 5 131 . 1 . 1 76 76 TYR H H 1 7.710 0.005 . 1 . . . . . 76 TYR H . 53301 5 132 . 1 . 1 76 76 TYR N N 15 114.877 0.010 . 1 . . . . . 76 TYR N . 53301 5 133 . 1 . 1 77 77 GLY H H 1 7.522 0.005 . 1 . . . . . 77 GLY H . 53301 5 134 . 1 . 1 77 77 GLY N N 15 110.195 0.010 . 1 . . . . . 77 GLY N . 53301 5 135 . 1 . 1 78 78 ILE H H 1 8.275 0.005 . 1 . . . . . 78 ILE H . 53301 5 136 . 1 . 1 78 78 ILE N N 15 121.914 0.010 . 1 . . . . . 78 ILE N . 53301 5 137 . 1 . 1 79 79 THR H H 1 8.209 0.005 . 1 . . . . . 79 THR H . 53301 5 138 . 1 . 1 79 79 THR N N 15 119.362 0.010 . 1 . . . . . 79 THR N . 53301 5 139 . 1 . 1 80 80 ASP H H 1 7.945 0.005 . 1 . . . . . 80 ASP H . 53301 5 140 . 1 . 1 80 80 ASP N N 15 123.060 0.010 . 1 . . . . . 80 ASP N . 53301 5 141 . 1 . 1 81 81 LEU H H 1 8.377 0.005 . 1 . . . . . 81 LEU H . 53301 5 142 . 1 . 1 81 81 LEU N N 15 126.576 0.010 . 1 . . . . . 81 LEU N . 53301 5 143 . 1 . 1 82 82 ARG H H 1 8.413 0.005 . 1 . . . . . 82 ARG H . 53301 5 144 . 1 . 1 82 82 ARG N N 15 118.898 0.010 . 1 . . . . . 82 ARG N . 53301 5 145 . 1 . 1 83 83 GLY H H 1 8.272 0.005 . 1 . . . . . 83 GLY H . 53301 5 146 . 1 . 1 83 83 GLY N N 15 109.327 0.010 . 1 . . . . . 83 GLY N . 53301 5 147 . 1 . 1 84 84 MET H H 1 7.911 0.005 . 1 . . . . . 84 MET H . 53301 5 148 . 1 . 1 84 84 MET N N 15 123.798 0.010 . 1 . . . . . 84 MET N . 53301 5 149 . 1 . 1 85 85 LEU H H 1 8.314 0.005 . 1 . . . . . 85 LEU H . 53301 5 150 . 1 . 1 85 85 LEU N N 15 119.705 0.010 . 1 . . . . . 85 LEU N . 53301 5 151 . 1 . 1 86 86 LYS H H 1 7.757 0.005 . 1 . . . . . 86 LYS H . 53301 5 152 . 1 . 1 86 86 LYS N N 15 120.294 0.010 . 1 . . . . . 86 LYS N . 53301 5 153 . 1 . 1 87 87 ARG H H 1 7.628 0.005 . 1 . . . . . 87 ARG H . 53301 5 154 . 1 . 1 87 87 ARG N N 15 120.501 0.010 . 1 . . . . . 87 ARG N . 53301 5 155 . 1 . 1 88 88 LEU H H 1 8.326 0.005 . 1 . . . . . 88 LEU H . 53301 5 156 . 1 . 1 88 88 LEU N N 15 120.969 0.010 . 1 . . . . . 88 LEU N . 53301 5 157 . 1 . 1 89 89 LYS H H 1 7.942 0.005 . 1 . . . . . 89 LYS H . 53301 5 158 . 1 . 1 89 89 LYS N N 15 119.330 0.010 . 1 . . . . . 89 LYS N . 53301 5 159 . 1 . 1 90 90 ARG H H 1 7.502 0.005 . 1 . . . . . 90 ARG H . 53301 5 160 . 1 . 1 90 90 ARG N N 15 119.461 0.010 . 1 . . . . . 90 ARG N . 53301 5 161 . 1 . 1 91 91 LEU H H 1 7.897 0.005 . 1 . . . . . 91 LEU H . 53301 5 162 . 1 . 1 91 91 LEU N N 15 121.239 0.010 . 1 . . . . . 91 LEU N . 53301 5 163 . 1 . 1 92 92 LYS H H 1 8.064 0.005 . 1 . . . . . 92 LYS H . 53301 5 164 . 1 . 1 92 92 LYS N N 15 120.254 0.010 . 1 . . . . . 92 LYS N . 53301 5 165 . 1 . 1 93 93 ARG H H 1 7.819 0.005 . 1 . . . . . 93 ARG H . 53301 5 166 . 1 . 1 93 93 ARG N N 15 120.891 0.010 . 1 . . . . . 93 ARG N . 53301 5 167 . 1 . 1 94 94 MET H H 1 8.060 0.005 . 1 . . . . . 94 MET H . 53301 5 168 . 1 . 1 94 94 MET N N 15 121.023 0.010 . 1 . . . . . 94 MET N . 53301 5 169 . 1 . 1 95 95 ARG H H 1 8.142 0.005 . 1 . . . . . 95 ARG H . 53301 5 170 . 1 . 1 95 95 ARG N N 15 122.366 0.010 . 1 . . . . . 95 ARG N . 53301 5 171 . 1 . 1 96 96 ARG H H 1 8.219 0.005 . 1 . . . . . 96 ARG H . 53301 5 172 . 1 . 1 96 96 ARG N N 15 123.139 0.010 . 1 . . . . . 96 ARG N . 53301 5 173 . 1 . 1 97 97 GLU H H 1 8.408 0.005 . 1 . . . . . 97 GLU H . 53301 5 174 . 1 . 1 97 97 GLU N N 15 122.662 0.010 . 1 . . . . . 97 GLU N . 53301 5 175 . 1 . 1 98 98 GLU H H 1 8.293 0.005 . 1 . . . . . 98 GLU H . 53301 5 176 . 1 . 1 98 98 GLU N N 15 123.434 0.010 . 1 . . . . . 98 GLU N . 53301 5 177 . 1 . 1 99 99 LYS H H 1 8.260 0.005 . 1 . . . . . 99 LYS H . 53301 5 178 . 1 . 1 99 99 LYS N N 15 123.325 0.010 . 1 . . . . . 99 LYS N . 53301 5 179 . 1 . 1 100 100 LYS H H 1 8.275 0.005 . 1 . . . . . 100 LYS H . 53301 5 180 . 1 . 1 100 100 LYS N N 15 123.545 0.010 . 1 . . . . . 100 LYS N . 53301 5 181 . 1 . 1 101 101 SER H H 1 8.226 0.005 . 1 . . . . . 101 SER H . 53301 5 182 . 1 . 1 101 101 SER N N 15 117.797 0.010 . 1 . . . . . 101 SER N . 53301 5 183 . 1 . 1 102 102 ALA H H 1 8.256 0.005 . 1 . . . . . 102 ALA H . 53301 5 184 . 1 . 1 102 102 ALA N N 15 127.037 0.010 . 1 . . . . . 102 ALA N . 53301 5 185 . 1 . 1 103 103 ALA H H 1 8.044 0.005 . 1 . . . . . 103 ALA H . 53301 5 186 . 1 . 1 103 103 ALA N N 15 123.399 0.010 . 1 . . . . . 103 ALA N . 53301 5 187 . 1 . 1 104 104 PHE H H 1 7.900 0.005 . 1 . . . . . 104 PHE H . 53301 5 188 . 1 . 1 104 104 PHE N N 15 119.458 0.010 . 1 . . . . . 104 PHE N . 53301 5 189 . 1 . 1 105 105 ALA H H 1 7.985 0.005 . 1 . . . . . 105 ALA H . 53301 5 190 . 1 . 1 105 105 ALA N N 15 126.887 0.010 . 1 . . . . . 105 ALA N . 53301 5 191 . 1 . 1 106 106 LYS H H 1 7.746 0.005 . 1 . . . . . 106 LYS H . 53301 5 192 . 1 . 1 106 106 LYS N N 15 126.878 0.010 . 1 . . . . . 106 LYS N . 53301 5 stop_ save_