################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7311 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 'Multiple assignments for Gly24, Val26 and Leu27 are observed due to isomerizations of adjacent prolines.' _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 $sample_1 isotropic 7311 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LYS C C 13 171.846 . . 1 . . . . 1 LYS CO . 7311 1 2 . 1 1 1 1 LYS CA C 13 55.59 . . 1 . . . . 1 LYS CA . 7311 1 3 . 1 1 1 1 LYS CB C 13 33.578 . . 1 . . . . 1 LYS CB . 7311 1 4 . 1 1 2 2 CYS H H 1 9.002 0.001 . 1 . . . . 2 CYS H . 7311 1 5 . 1 1 2 2 CYS HA H 1 4.923 . . 1 . . . . 2 CYS HA . 7311 1 6 . 1 1 2 2 CYS C C 13 173.872 . . 1 . . . . 2 CYS CO . 7311 1 7 . 1 1 2 2 CYS CA C 13 55.65 0.045 . 1 . . . . 2 CYS CA . 7311 1 8 . 1 1 2 2 CYS CB C 13 41.438 0.01 . 1 . . . . 2 CYS CB . 7311 1 9 . 1 1 2 2 CYS N N 15 123.378 0.003 . 1 . . . . 2 CYS N . 7311 1 10 . 1 1 3 3 ASN H H 1 9.017 0.002 . 1 . . . . 3 ASN H . 7311 1 11 . 1 1 3 3 ASN HA H 1 4.945 . . 1 . . . . 3 ASN HA . 7311 1 12 . 1 1 3 3 ASN C C 13 174.705 . . 1 . . . . 3 ASN CO . 7311 1 13 . 1 1 3 3 ASN CA C 13 52.769 0.02 . 1 . . . . 3 ASN CA . 7311 1 14 . 1 1 3 3 ASN CB C 13 39.703 0.006 . 1 . . . . 3 ASN CB . 7311 1 15 . 1 1 3 3 ASN N N 15 125.646 0.013 . 1 . . . . 3 ASN N . 7311 1 16 . 1 1 4 4 THR H H 1 7.599 0.006 . 1 . . . . 4 THR H . 7311 1 17 . 1 1 4 4 THR HA H 1 4.446 . . 1 . . . . 4 THR HA . 7311 1 18 . 1 1 4 4 THR C C 13 174.542 . . 1 . . . . 4 THR CO . 7311 1 19 . 1 1 4 4 THR CA C 13 61.02 0.055 . 1 . . . . 4 THR CA . 7311 1 20 . 1 1 4 4 THR CB C 13 70.949 0.006 . 1 . . . . 4 THR CB . 7311 1 21 . 1 1 4 4 THR N N 15 111.988 0.016 . 1 . . . . 4 THR N . 7311 1 22 . 1 1 5 5 ALA H H 1 8.761 0.001 . 1 . . . . 5 ALA H . 7311 1 23 . 1 1 5 5 ALA HA H 1 4.138 . . 1 . . . . 5 ALA HA . 7311 1 24 . 1 1 5 5 ALA C C 13 179.382 . . 1 . . . . 5 ALA CO . 7311 1 25 . 1 1 5 5 ALA CA C 13 54.736 0.003 . 1 . . . . 5 ALA CA . 7311 1 26 . 1 1 5 5 ALA CB C 13 18.462 0.001 . 1 . . . . 5 ALA CB . 7311 1 27 . 1 1 5 5 ALA N N 15 124.092 0.003 . 1 . . . . 5 ALA N . 7311 1 28 . 1 1 6 6 THR H H 1 7.975 0.002 . 1 . . . . 6 THR H . 7311 1 29 . 1 1 6 6 THR HA H 1 4.165 . . 1 . . . . 6 THR HA . 7311 1 30 . 1 1 6 6 THR C C 13 175.058 . . 1 . . . . 6 THR CO . 7311 1 31 . 1 1 6 6 THR CA C 13 63.07 0.006 . 1 . . . . 6 THR CA . 7311 1 32 . 1 1 6 6 THR CB C 13 69.081 0.005 . 1 . . . . 6 THR CB . 7311 1 33 . 1 1 6 6 THR N N 15 111.007 0.027 . 1 . . . . 6 THR N . 7311 1 34 . 1 1 7 7 CYS H H 1 8.083 0.003 . 1 . . . . 7 CYS H . 7311 1 35 . 1 1 7 7 CYS HA H 1 4.414 . . 1 . . . . 7 CYS HA . 7311 1 36 . 1 1 7 7 CYS C C 13 174.983 . . 1 . . . . 7 CYS CO . 7311 1 37 . 1 1 7 7 CYS CA C 13 56.448 0.004 . 1 . . . . 7 CYS CA . 7311 1 38 . 1 1 7 7 CYS CB C 13 41.352 0.002 . 1 . . . . 7 CYS CB . 7311 1 39 . 1 1 7 7 CYS N N 15 121.664 0.037 . 1 . . . . 7 CYS N . 7311 1 40 . 1 1 8 8 ALA H H 1 8.217 0.003 . 1 . . . . 8 ALA H . 7311 1 41 . 1 1 8 8 ALA HA H 1 4.2 . . 1 . . . . 8 ALA HA . 7311 1 42 . 1 1 8 8 ALA C C 13 178.491 . . 1 . . . . 8 ALA CO . 7311 1 43 . 1 1 8 8 ALA CA C 13 53.928 0.091 . 1 . . . . 8 ALA CA . 7311 1 44 . 1 1 8 8 ALA CB C 13 18.809 0.117 . 1 . . . . 8 ALA CB . 7311 1 45 . 1 1 8 8 ALA N N 15 125.412 0.025 . 1 . . . . 8 ALA N . 7311 1 46 . 1 1 9 9 THR H H 1 8.155 0.004 . 1 . . . . 9 THR H . 7311 1 47 . 1 1 9 9 THR HA H 1 4.13 . . 1 . . . . 9 THR HA . 7311 1 48 . 1 1 9 9 THR C C 13 175.071 . . 1 . . . . 9 THR CO . 7311 1 49 . 1 1 9 9 THR CA C 13 63.293 0.1 . 1 . . . . 9 THR CA . 7311 1 50 . 1 1 9 9 THR CB C 13 69.162 0.014 . 1 . . . . 9 THR CB . 7311 1 51 . 1 1 9 9 THR N N 15 114.92 0.06 . 1 . . . . 9 THR N . 7311 1 52 . 1 1 10 10 GLN H H 1 8.201 0.006 . 1 . . . . 10 GLN H . 7311 1 53 . 1 1 10 10 GLN HA H 1 4.164 . . 1 . . . . 10 GLN HA . 7311 1 54 . 1 1 10 10 GLN C C 13 176.148 . . 1 . . . . 10 GLN CO . 7311 1 55 . 1 1 10 10 GLN CA C 13 56.576 0.19 . 1 . . . . 10 GLN CA . 7311 1 56 . 1 1 10 10 GLN CB C 13 28.996 0.126 . 1 . . . . 10 GLN CB . 7311 1 57 . 1 1 10 10 GLN N N 15 123.635 0.083 . 1 . . . . 10 GLN N . 7311 1 58 . 1 1 11 11 ARG H H 1 8.237 0.004 . 1 . . . . 11 ARG H . 7311 1 59 . 1 1 11 11 ARG HA H 1 4.188 . . 1 . . . . 11 ARG HA . 7311 1 60 . 1 1 11 11 ARG C C 13 176.721 . . 1 . . . . 11 ARG CO . 7311 1 61 . 1 1 11 11 ARG CA C 13 57.1 0.016 . 1 . . . . 11 ARG CA . 7311 1 62 . 1 1 11 11 ARG CB C 13 30.736 0.016 . 1 . . . . 11 ARG CB . 7311 1 63 . 1 1 11 11 ARG N N 15 122.584 0.02 . 1 . . . . 11 ARG N . 7311 1 64 . 1 1 12 12 LEU H H 1 8.109 0.011 . 1 . . . . 12 LEU H . 7311 1 65 . 1 1 12 12 LEU HA H 1 4.207 . . 1 . . . . 12 LEU HA . 7311 1 66 . 1 1 12 12 LEU C C 13 177.289 . . 1 . . . . 12 LEU CO . 7311 1 67 . 1 1 12 12 LEU CA C 13 55.584 0.001 . 1 . . . . 12 LEU CA . 7311 1 68 . 1 1 12 12 LEU CB C 13 42.174 0.005 . 1 . . . . 12 LEU CB . 7311 1 69 . 1 1 12 12 LEU N N 15 123.557 0.055 . 1 . . . . 12 LEU N . 7311 1 70 . 1 1 13 13 ALA H H 1 8.159 0.007 . 1 . . . . 13 ALA H . 7311 1 71 . 1 1 13 13 ALA HA H 1 4.132 . . 1 . . . . 13 ALA HA . 7311 1 72 . 1 1 13 13 ALA C C 13 177.652 . . 1 . . . . 13 ALA CO . 7311 1 73 . 1 1 13 13 ALA CA C 13 53.213 0.054 . 1 . . . . 13 ALA CA . 7311 1 74 . 1 1 13 13 ALA CB C 13 19.211 0.093 . 1 . . . . 13 ALA CB . 7311 1 75 . 1 1 13 13 ALA N N 15 124.59 0.023 . 1 . . . . 13 ALA N . 7311 1 76 . 1 1 14 14 ASN H H 1 8.222 0.004 . 1 . . . . 14 ASN H . 7311 1 77 . 1 1 14 14 ASN HA H 1 4.499 . . 1 . . . . 14 ASN HA . 7311 1 78 . 1 1 14 14 ASN C C 13 175.004 . . 1 . . . . 14 ASN CO . 7311 1 79 . 1 1 14 14 ASN CA C 13 53.565 0.096 . 1 . . . . 14 ASN CA . 7311 1 80 . 1 1 14 14 ASN CB C 13 38.632 0.036 . 1 . . . . 14 ASN CB . 7311 1 81 . 1 1 14 14 ASN N N 15 117.828 0.014 . 1 . . . . 14 ASN N . 7311 1 82 . 1 1 15 15 PHE H H 1 8.022 0.003 . 1 . . . . 15 PHE H . 7311 1 83 . 1 1 15 15 PHE HA H 1 4.444 . . 1 . . . . 15 PHE HA . 7311 1 84 . 1 1 15 15 PHE C C 13 175.5 . . 1 . . . . 15 PHE CO . 7311 1 85 . 1 1 15 15 PHE CA C 13 58.346 0.03 . 1 . . . . 15 PHE CA . 7311 1 86 . 1 1 15 15 PHE CB C 13 39.703 0.186 . 1 . . . . 15 PHE CB . 7311 1 87 . 1 1 15 15 PHE N N 15 121.257 0.012 . 1 . . . . 15 PHE N . 7311 1 88 . 1 1 16 16 LEU H H 1 8.064 0.004 . 1 . . . . 16 LEU H . 7311 1 89 . 1 1 16 16 LEU HA H 1 4.199 . . 1 . . . . 16 LEU HA . 7311 1 90 . 1 1 16 16 LEU C C 13 176.889 . . 1 . . . . 16 LEU CO . 7311 1 91 . 1 1 16 16 LEU CA C 13 55.472 0.064 . 1 . . . . 16 LEU CA . 7311 1 92 . 1 1 16 16 LEU CB C 13 42.27 0.002 . 1 . . . . 16 LEU CB . 7311 1 93 . 1 1 16 16 LEU N N 15 123.816 0.055 . 1 . . . . 16 LEU N . 7311 1 94 . 1 1 17 17 VAL H H 1 7.998 0.007 . 1 . . . . 17 VAL H . 7311 1 95 . 1 1 17 17 VAL HA H 1 3.955 . . 1 . . . . 17 VAL HA . 7311 1 96 . 1 1 17 17 VAL C C 13 176.01 . . 1 . . . . 17 VAL CO . 7311 1 97 . 1 1 17 17 VAL CA C 13 62.597 0.057 . 1 . . . . 17 VAL CA . 7311 1 98 . 1 1 17 17 VAL CB C 13 32.734 0.073 . 1 . . . . 17 VAL CB . 7311 1 99 . 1 1 17 17 VAL N N 15 122.491 0.009 . 1 . . . . 17 VAL N . 7311 1 100 . 1 1 18 18 ARG H H 1 8.387 0.004 . 1 . . . . 18 ARG H . 7311 1 101 . 1 1 18 18 ARG HA H 1 4.306 . . 1 . . . . 18 ARG HA . 7311 1 102 . 1 1 18 18 ARG C C 13 176.108 . . 1 . . . . 18 ARG CO . 7311 1 103 . 1 1 18 18 ARG CA C 13 56.18 0.041 . 1 . . . . 18 ARG CA . 7311 1 104 . 1 1 18 18 ARG CB C 13 30.809 0.025 . 1 . . . . 18 ARG CB . 7311 1 105 . 1 1 18 18 ARG N N 15 126.004 0.009 . 1 . . . . 18 ARG N . 7311 1 106 . 1 1 19 19 SER H H 1 8.417 0.009 . 1 . . . . 19 SER H . 7311 1 107 . 1 1 19 19 SER HA H 1 4.387 . . 1 . . . . 19 SER HA . 7311 1 108 . 1 1 19 19 SER C C 13 174.373 . . 1 . . . . 19 SER CO . 7311 1 109 . 1 1 19 19 SER CA C 13 58.469 0.081 . 1 . . . . 19 SER CA . 7311 1 110 . 1 1 19 19 SER CB C 13 63.942 0.006 . 1 . . . . 19 SER CB . 7311 1 111 . 1 1 19 19 SER N N 15 118.232 0.102 . 1 . . . . 19 SER N . 7311 1 112 . 1 1 20 20 SER H H 1 8.409 0.004 . 1 . . . . 20 SER H . 7311 1 113 . 1 1 20 20 SER HA H 1 4.378 . . 1 . . . . 20 SER HA . 7311 1 114 . 1 1 20 20 SER C C 13 173.936 . . 1 . . . . 20 SER CO . 7311 1 115 . 1 1 20 20 SER CA C 13 58.392 0.079 . 1 . . . . 20 SER CA . 7311 1 116 . 1 1 20 20 SER CB C 13 63.952 0.038 . 1 . . . . 20 SER CB . 7311 1 117 . 1 1 20 20 SER N N 15 118.557 0.065 . 1 . . . . 20 SER N . 7311 1 118 . 1 1 21 21 ASN H H 1 8.411 0.006 . 1 . . . . 21 ASN H . 7311 1 119 . 1 1 21 21 ASN HA H 1 4.632 . . 1 . . . . 21 ASN HA . 7311 1 120 . 1 1 21 21 ASN C C 13 174.444 . . 1 . . . . 21 ASN CO . 7311 1 121 . 1 1 21 21 ASN CA C 13 53.258 0.026 . 1 . . . . 21 ASN CA . 7311 1 122 . 1 1 21 21 ASN CB C 13 38.895 0.025 . 1 . . . . 21 ASN CB . 7311 1 123 . 1 1 21 21 ASN N N 15 121.094 0.03 . 1 . . . . 21 ASN N . 7311 1 124 . 1 1 22 22 ASN H H 1 8.365 0.005 . 1 . . . . 22 ASN H . 7311 1 125 . 1 1 22 22 ASN HA H 1 4.623 . . 1 . . . . 22 ASN HA . 7311 1 126 . 1 1 22 22 ASN C C 13 174.713 . . 1 . . . . 22 ASN CO . 7311 1 127 . 1 1 22 22 ASN CA C 13 53.36 0.015 . 1 . . . . 22 ASN CA . 7311 1 128 . 1 1 22 22 ASN CB C 13 38.846 0.008 . 1 . . . . 22 ASN CB . 7311 1 129 . 1 1 22 22 ASN N N 15 119.807 0.023 . 1 . . . . 22 ASN N . 7311 1 130 . 1 1 23 23 LEU H H 1 8.3 0.01 . 1 . . . . 23 LEU H . 7311 1 131 . 1 1 23 23 LEU HA H 1 4.316 . . 1 . . . . 23 LEU HA . 7311 1 132 . 1 1 23 23 LEU C C 13 177.249 0.031 . 1 . . . . 23 LEU CO . 7311 1 133 . 1 1 23 23 LEU CA C 13 54.996 0.004 . 1 . . . . 23 LEU CA . 7311 1 134 . 1 1 23 23 LEU CB C 13 42.152 0.115 . 1 . . . . 23 LEU CB . 7311 1 135 . 1 1 23 23 LEU N N 15 123.322 0.014 . 1 . . . . 23 LEU N . 7311 1 136 . 1 1 24 24 GLY H H 1 8.222 0.004 . 1 . . . . 24 GLY H . 7311 1 137 . 1 1 24 24 GLY CA C 13 44.444 . . 1 . . . . 24 GLY CA . 7311 1 138 . 1 1 24 24 GLY N N 15 110.493 0.012 . 1 . . . . 24 GLY N . 7311 1 139 . 1 1 25 25 PRO C C 13 176.458 . . 1 . . . . 25 PRO CO . 7311 1 140 . 1 1 25 25 PRO CA C 13 62.919 . . 1 . . . . 25 PRO CA . 7311 1 141 . 1 1 25 25 PRO CB C 13 32.156 . . 1 . . . . 25 PRO CB . 7311 1 142 . 1 1 26 26 VAL H H 1 8.357 0.004 . 1 . . . . 26 VAL H . 7311 1 143 . 1 1 26 26 VAL HA H 1 3.977 . . 1 . . . . 26 VAL HA . 7311 1 144 . 1 1 26 26 VAL C C 13 175.83 . . 1 . . . . 26 VAL CO . 7311 1 145 . 1 1 26 26 VAL CA C 13 62.296 0.042 . 1 . . . . 26 VAL CA . 7311 1 146 . 1 1 26 26 VAL CB C 13 32.816 0.001 . 1 . . . . 26 VAL CB . 7311 1 147 . 1 1 26 26 VAL N N 15 122.386 0.014 . 1 . . . . 26 VAL N . 7311 1 148 . 1 1 27 27 LEU H H 1 8.489 0.003 . 1 . . . . 27 LEU H . 7311 1 149 . 1 1 27 27 LEU HA H 1 4.579 . . 1 . . . . 27 LEU HA . 7311 1 150 . 1 1 27 27 LEU CA C 13 52.547 . . 1 . . . . 27 LEU CA . 7311 1 151 . 1 1 27 27 LEU CB C 13 41.581 . . 1 . . . . 27 LEU CB . 7311 1 152 . 1 1 27 27 LEU N N 15 129.906 0.02 . 1 . . . . 27 LEU N . 7311 1 153 . 1 1 29 29 PRO C C 13 176.742 . . 1 . . . . 29 PRO CO . 7311 1 154 . 1 1 29 29 PRO CA C 13 62.984 . . 1 . . . . 29 PRO CA . 7311 1 155 . 1 1 29 29 PRO CB C 13 32.213 . . 1 . . . . 29 PRO CB . 7311 1 156 . 1 1 30 30 THR H H 1 8.294 0.003 . 1 . . . . 30 THR H . 7311 1 157 . 1 1 30 30 THR HA H 1 4.242 . . 1 . . . . 30 THR HA . 7311 1 158 . 1 1 30 30 THR C C 13 173.902 . . 1 . . . . 30 THR CO . 7311 1 159 . 1 1 30 30 THR CA C 13 61.447 0.161 . 1 . . . . 30 THR CA . 7311 1 160 . 1 1 30 30 THR CB C 13 69.525 0.002 . 1 . . . . 30 THR CB . 7311 1 161 . 1 1 30 30 THR N N 15 115.199 0.042 . 1 . . . . 30 THR N . 7311 1 162 . 1 1 31 31 ASN H H 1 8.525 0.003 . 1 . . . . 31 ASN H . 7311 1 163 . 1 1 31 31 ASN HA H 1 4.677 . . 1 . . . . 31 ASN HA . 7311 1 164 . 1 1 31 31 ASN C C 13 174.856 . . 1 . . . . 31 ASN CO . 7311 1 165 . 1 1 31 31 ASN CA C 13 53.117 0.003 . 1 . . . . 31 ASN CA . 7311 1 166 . 1 1 31 31 ASN CB C 13 38.927 0.009 . 1 . . . . 31 ASN CB . 7311 1 167 . 1 1 31 31 ASN N N 15 122.164 0.035 . 1 . . . . 31 ASN N . 7311 1 168 . 1 1 32 32 VAL H H 1 8.207 0.002 . 1 . . . . 32 VAL H . 7311 1 169 . 1 1 32 32 VAL HA H 1 4.025 . . 1 . . . . 32 VAL HA . 7311 1 170 . 1 1 32 32 VAL C C 13 176.435 . . 1 . . . . 32 VAL CO . 7311 1 171 . 1 1 32 32 VAL CA C 13 62.433 0.006 . 1 . . . . 32 VAL CA . 7311 1 172 . 1 1 32 32 VAL CB C 13 32.714 0.01 . 1 . . . . 32 VAL CB . 7311 1 173 . 1 1 32 32 VAL N N 15 121.505 0.026 . 1 . . . . 32 VAL N . 7311 1 174 . 1 1 33 33 GLY H H 1 8.563 0.002 . 1 . . . . 33 GLY H . 7311 1 175 . 1 1 33 33 GLY HA2 H 1 3.924 . . 1 . . . . 33 GLY HA . 7311 1 176 . 1 1 33 33 GLY HA3 H 1 3.924 . . 1 . . . . 33 GLY HA . 7311 1 177 . 1 1 33 33 GLY C C 13 173.896 . . 1 . . . . 33 GLY CO . 7311 1 178 . 1 1 33 33 GLY CA C 13 45.219 0.004 . 1 . . . . 33 GLY CA . 7311 1 179 . 1 1 33 33 GLY N N 15 113.636 0.014 . 1 . . . . 33 GLY N . 7311 1 180 . 1 1 34 34 SER H H 1 8.252 0.005 . 1 . . . . 34 SER H . 7311 1 181 . 1 1 34 34 SER HA H 1 4.353 . . 1 . . . . 34 SER HA . 7311 1 182 . 1 1 34 34 SER C C 13 174.118 . . 1 . . . . 34 SER CO . 7311 1 183 . 1 1 34 34 SER CA C 13 58.303 0.005 . 1 . . . . 34 SER CA . 7311 1 184 . 1 1 34 34 SER CB C 13 63.951 . . 1 . . . . 34 SER CB . 7311 1 185 . 1 1 34 34 SER N N 15 116.674 0.022 . 1 . . . . 34 SER N . 7311 1 186 . 1 1 35 35 ASN H H 1 8.567 0.004 . 1 . . . . 35 ASN H . 7311 1 187 . 1 1 35 35 ASN HA H 1 4.697 . . 1 . . . . 35 ASN HA . 7311 1 188 . 1 1 35 35 ASN C C 13 175.024 . . 1 . . . . 35 ASN CO . 7311 1 189 . 1 1 35 35 ASN CA C 13 53.224 0.003 . 1 . . . . 35 ASN CA . 7311 1 190 . 1 1 35 35 ASN CB C 13 38.886 0.004 . 1 . . . . 35 ASN CB . 7311 1 191 . 1 1 35 35 ASN N N 15 121.784 0.022 . 1 . . . . 35 ASN N . 7311 1 192 . 1 1 36 36 THR H H 1 8.089 0.004 . 1 . . . . 36 THR H . 7311 1 193 . 1 1 36 36 THR HA H 1 4.141 . . 1 . . . . 36 THR HA . 7311 1 194 . 1 1 36 36 THR C C 13 173.833 0.009 . 1 . . . . 36 THR CO . 7311 1 195 . 1 1 36 36 THR CA C 13 62.203 0.093 . 1 . . . . 36 THR CA . 7311 1 196 . 1 1 36 36 THR CB C 13 69.686 0.141 . 1 . . . . 36 THR CB . 7311 1 197 . 1 1 36 36 THR N N 15 115.444 0.012 . 1 . . . . 36 THR N . 7311 1 198 . 1 1 37 37 TYR H H 1 8.172 0.004 . 1 . . . . 37 TYR H . 7311 1 199 . 1 1 37 37 TYR HA H 1 4.459 . . 1 . . . . 37 TYR HA . 7311 1 200 . 1 1 37 37 TYR CA C 13 57.742 . . 1 . . . . 37 TYR CA . 7311 1 201 . 1 1 37 37 TYR CB C 13 38.871 . . 1 . . . . 37 TYR CB . 7311 1 202 . 1 1 37 37 TYR N N 15 123.724 0.047 . 1 . . . . 37 TYR N . 7311 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_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 7311 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 'Multiple assignments for Gly24, Val26 and Leu27 are observed due to isomerizations of adjacent prolines.' _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 $sample_1 isotropic 7311 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 24 24 GLY CA C 13 44.345 . . 1 . . . . 24 GLY CA . 7311 2 2 . 1 1 24 24 GLY H H 1 8.227 0.008 . 1 . . . . 24 GLY H . 7311 2 3 . 1 1 24 24 GLY N N 15 109.809 0.04 . 1 . . . . 24 GLY N . 7311 2 4 . 1 1 26 26 VAL CA C 13 62.417 0.059 . 1 . . . . 26 VAL CA . 7311 2 5 . 1 1 26 26 VAL CB C 13 32.36 0.015 . 1 . . . . 26 VAL CB . 7311 2 6 . 1 1 26 26 VAL C C 13 175.022 0.57 . 1 . . . . 26 VAL CO . 7311 2 7 . 1 1 26 26 VAL H H 1 8.578 0.004 . 1 . . . . 26 VAL H . 7311 2 8 . 1 1 26 26 VAL HA H 1 4.009 . . 1 . . . . 26 VAL HA . 7311 2 9 . 1 1 26 26 VAL N N 15 122.919 0.037 . 1 . . . . 26 VAL N . 7311 2 10 . 1 1 27 27 LEU CA C 13 52.571 . . 1 . . . . 27 LEU CA . 7311 2 11 . 1 1 27 27 LEU CB C 13 41.542 . . 1 . . . . 27 LEU CB . 7311 2 12 . 1 1 27 27 LEU H H 1 8.555 0.016 . 1 . . . . 27 LEU H . 7311 2 13 . 1 1 27 27 LEU HA H 1 4.572 . . 1 . . . . 27 LEU HA . 7311 2 14 . 1 1 27 27 LEU N N 15 130.181 0.019 . 1 . . . . 27 LEU N . 7311 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_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 7311 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 'Multiple assignments for Gly24, Val26 and Leu27 are observed due to isomerizations of adjacent prolines.' _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 $sample_1 isotropic 7311 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 27 27 LEU CA C 13 51.767 . . 1 . . . . 27 LEU CA . 7311 3 2 . 1 1 27 27 LEU CB C 13 43.674 . . 1 . . . . 27 LEU CB . 7311 3 3 . 1 1 27 27 LEU H H 1 8.088 0.002 . 1 . . . . 27 LEU H . 7311 3 4 . 1 1 27 27 LEU HA H 1 4.393 . . 1 . . . . 27 LEU HA . 7311 3 5 . 1 1 27 27 LEU N N 15 126.906 0.049 . 1 . . . . 27 LEU N . 7311 3 stop_ save_