################################### # 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 51597 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name (P3-7)3_278K _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCO' . . . 51597 1 2 '3D HN(CA)CO' . . . 51597 1 3 '3D HN(CO)CA' . . . 51597 1 4 '3D HNCA' . . . 51597 1 5 '3D HN(CO)CACB' . . . 51597 1 6 '2D CACO' . . . 51597 1 7 '2D CON' . . . 51597 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 . . 51597 1 2 $software_2 . . 51597 1 3 $software_3 . . 51597 1 4 $software_4 . . 51597 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 4 4 GLY H H 1 8.740 0.002 . 1 . . . . . 4 GLY H . 51597 1 2 . 1 . 1 4 4 GLY HA2 H 1 4.011 0.000 . 2 . . . . . 4 GLY HA2 . 51597 1 3 . 1 . 1 4 4 GLY HA3 H 1 3.946 0.000 . 2 . . . . . 4 GLY HA3 . 51597 1 4 . 1 . 1 4 4 GLY C C 13 174.182 0.001 . 1 . . . . . 4 GLY C . 51597 1 5 . 1 . 1 4 4 GLY CA C 13 45.129 0.001 . 1 . . . . . 4 GLY CA . 51597 1 6 . 1 . 1 4 4 GLY N N 15 109.994 0.047 . 1 . . . . . 4 GLY N . 51597 1 7 . 1 . 1 5 5 ALA H H 1 8.352 0.003 . 1 . . . . . 5 ALA H . 51597 1 8 . 1 . 1 5 5 ALA HA H 1 4.310 0.000 . 1 . . . . . 5 ALA HA . 51597 1 9 . 1 . 1 5 5 ALA HB1 H 1 1.430 0.000 . 1 . . . . . 5 ALA HB1 . 51597 1 10 . 1 . 1 5 5 ALA HB2 H 1 1.430 0.000 . 1 . . . . . 5 ALA HB2 . 51597 1 11 . 1 . 1 5 5 ALA HB3 H 1 1.430 0.000 . 1 . . . . . 5 ALA HB3 . 51597 1 12 . 1 . 1 5 5 ALA C C 13 178.617 0.008 . 1 . . . . . 5 ALA C . 51597 1 13 . 1 . 1 5 5 ALA CA C 13 53.133 0.004 . 1 . . . . . 5 ALA CA . 51597 1 14 . 1 . 1 5 5 ALA N N 15 124.229 0.050 . 1 . . . . . 5 ALA N . 51597 1 15 . 1 . 1 6 6 SER H H 1 8.618 0.003 . 1 . . . . . 6 SER H . 51597 1 16 . 1 . 1 6 6 SER HA H 1 4.403 0.000 . 1 . . . . . 6 SER HA . 51597 1 17 . 1 . 1 6 6 SER HB2 H 1 4.084 0.004 . 2 . . . . . 6 SER HB2 . 51597 1 18 . 1 . 1 6 6 SER HB3 H 1 3.965 0.001 . 2 . . . . . 6 SER HB3 . 51597 1 19 . 1 . 1 6 6 SER C C 13 175.466 0.000 . 1 . . . . . 6 SER C . 51597 1 20 . 1 . 1 6 6 SER CA C 13 58.884 0.002 . 1 . . . . . 6 SER CA . 51597 1 21 . 1 . 1 6 6 SER CB C 13 63.616 0.002 . 1 . . . . . 6 SER CB . 51597 1 22 . 1 . 1 6 6 SER N N 15 118.653 4.316 . 1 . . . . . 6 SER N . 51597 1 23 . 1 . 1 7 7 LEU H H 1 8.487 0.001 . 1 . . . . . 7 LEU H . 51597 1 24 . 1 . 1 7 7 LEU HA H 1 4.249 0.000 . 1 . . . . . 7 LEU HA . 51597 1 25 . 1 . 1 7 7 LEU HB2 H 1 1.683 0.001 . 1 . . . . . 7 LEU HB2 . 51597 1 26 . 1 . 1 7 7 LEU C C 13 178.739 0.005 . 1 . . . . . 7 LEU C . 51597 1 27 . 1 . 1 7 7 LEU CA C 13 57.396 0.021 . 1 . . . . . 7 LEU CA . 51597 1 28 . 1 . 1 7 7 LEU CB C 13 41.503 0.000 . 1 . . . . . 7 LEU CB . 51597 1 29 . 1 . 1 7 7 LEU N N 15 124.741 0.050 . 1 . . . . . 7 LEU N . 51597 1 30 . 1 . 1 8 8 ALA H H 1 8.366 0.002 . 1 . . . . . 8 ALA H . 51597 1 31 . 1 . 1 8 8 ALA HA H 1 4.188 0.000 . 1 . . . . . 8 ALA HA . 51597 1 32 . 1 . 1 8 8 ALA HB1 H 1 1.438 0.003 . 1 . . . . . 8 ALA HB1 . 51597 1 33 . 1 . 1 8 8 ALA HB2 H 1 1.438 0.003 . 1 . . . . . 8 ALA HB2 . 51597 1 34 . 1 . 1 8 8 ALA HB3 H 1 1.438 0.003 . 1 . . . . . 8 ALA HB3 . 51597 1 35 . 1 . 1 8 8 ALA C C 13 180.515 0.002 . 1 . . . . . 8 ALA C . 51597 1 36 . 1 . 1 8 8 ALA CA C 13 54.770 0.017 . 1 . . . . . 8 ALA CA . 51597 1 37 . 1 . 1 8 8 ALA CB C 13 18.113 0.000 . 1 . . . . . 8 ALA CB . 51597 1 38 . 1 . 1 8 8 ALA N N 15 121.792 0.042 . 1 . . . . . 8 ALA N . 51597 1 39 . 1 . 1 9 9 ALA H H 1 8.150 0.001 . 1 . . . . . 9 ALA H . 51597 1 40 . 1 . 1 9 9 ALA HA H 1 4.216 0.000 . 1 . . . . . 9 ALA HA . 51597 1 41 . 1 . 1 9 9 ALA HB1 H 1 1.519 0.000 . 1 . . . . . 9 ALA HB1 . 51597 1 42 . 1 . 1 9 9 ALA HB2 H 1 1.519 0.000 . 1 . . . . . 9 ALA HB2 . 51597 1 43 . 1 . 1 9 9 ALA HB3 H 1 1.519 0.000 . 1 . . . . . 9 ALA HB3 . 51597 1 44 . 1 . 1 9 9 ALA C C 13 180.706 0.004 . 1 . . . . . 9 ALA C . 51597 1 45 . 1 . 1 9 9 ALA CA C 13 54.741 0.014 . 1 . . . . . 9 ALA CA . 51597 1 46 . 1 . 1 9 9 ALA N N 15 122.210 0.047 . 1 . . . . . 9 ALA N . 51597 1 47 . 1 . 1 10 10 LEU H H 1 8.137 0.001 . 1 . . . . . 10 LEU H . 51597 1 48 . 1 . 1 10 10 LEU HA H 1 4.210 0.000 . 1 . . . . . 10 LEU HA . 51597 1 49 . 1 . 1 10 10 LEU HB2 H 1 1.838 0.000 . 2 . . . . . 10 LEU HB2 . 51597 1 50 . 1 . 1 10 10 LEU HB3 H 1 1.736 0.000 . 2 . . . . . 10 LEU HB3 . 51597 1 51 . 1 . 1 10 10 LEU HD11 H 1 0.922 0.000 . 1 . . . . . 10 LEU HD11 . 51597 1 52 . 1 . 1 10 10 LEU HD12 H 1 0.922 0.000 . 1 . . . . . 10 LEU HD12 . 51597 1 53 . 1 . 1 10 10 LEU HD13 H 1 0.922 0.000 . 1 . . . . . 10 LEU HD13 . 51597 1 54 . 1 . 1 10 10 LEU C C 13 179.604 0.003 . 1 . . . . . 10 LEU C . 51597 1 55 . 1 . 1 10 10 LEU CA C 13 57.788 0.024 . 1 . . . . . 10 LEU CA . 51597 1 56 . 1 . 1 10 10 LEU CB C 13 41.638 0.000 . 1 . . . . . 10 LEU CB . 51597 1 57 . 1 . 1 10 10 LEU CD1 C 13 24.680 0.000 . 1 . . . . . 10 LEU CD1 . 51597 1 58 . 1 . 1 10 10 LEU N N 15 121.538 0.032 . 1 . . . . . 10 LEU N . 51597 1 59 . 1 . 1 11 11 GLN H H 1 8.527 0.001 . 1 . . . . . 11 GLN H . 51597 1 60 . 1 . 1 11 11 GLN HA H 1 4.113 0.000 . 1 . . . . . 11 GLN HA . 51597 1 61 . 1 . 1 11 11 GLN HB2 H 1 2.223 0.000 . 2 . . . . . 11 GLN HB2 . 51597 1 62 . 1 . 1 11 11 GLN HB3 H 1 2.078 0.000 . 2 . . . . . 11 GLN HB3 . 51597 1 63 . 1 . 1 11 11 GLN HG2 H 1 2.594 0.000 . 2 . . . . . 11 GLN HG2 . 51597 1 64 . 1 . 1 11 11 GLN HG3 H 1 2.432 0.000 . 2 . . . . . 11 GLN HG3 . 51597 1 65 . 1 . 1 11 11 GLN HE21 H 1 7.608 0.000 . 1 . . . . . 11 GLN HE21 . 51597 1 66 . 1 . 1 11 11 GLN C C 13 179.201 0.011 . 1 . . . . . 11 GLN C . 51597 1 67 . 1 . 1 11 11 GLN CA C 13 58.827 0.030 . 1 . . . . . 11 GLN CA . 51597 1 68 . 1 . 1 11 11 GLN CB C 13 28.058 0.002 . 1 . . . . . 11 GLN CB . 51597 1 69 . 1 . 1 11 11 GLN CG C 13 34.154 0.000 . 1 . . . . . 11 GLN CG . 51597 1 70 . 1 . 1 11 11 GLN N N 15 119.516 0.038 . 1 . . . . . 11 GLN N . 51597 1 71 . 1 . 1 11 11 GLN NE2 N 15 111.684 0.000 . 1 . . . . . 11 GLN NE2 . 51597 1 72 . 1 . 1 12 12 ALA H H 1 8.143 0.002 . 1 . . . . . 12 ALA H . 51597 1 73 . 1 . 1 12 12 ALA HA H 1 4.250 0.000 . 1 . . . . . 12 ALA HA . 51597 1 74 . 1 . 1 12 12 ALA HB1 H 1 1.525 0.000 . 1 . . . . . 12 ALA HB1 . 51597 1 75 . 1 . 1 12 12 ALA HB2 H 1 1.525 0.000 . 1 . . . . . 12 ALA HB2 . 51597 1 76 . 1 . 1 12 12 ALA HB3 H 1 1.525 0.000 . 1 . . . . . 12 ALA HB3 . 51597 1 77 . 1 . 1 12 12 ALA C C 13 180.530 0.003 . 1 . . . . . 12 ALA C . 51597 1 78 . 1 . 1 12 12 ALA CA C 13 54.919 0.006 . 1 . . . . . 12 ALA CA . 51597 1 79 . 1 . 1 12 12 ALA N N 15 123.048 0.035 . 1 . . . . . 12 ALA N . 51597 1 80 . 1 . 1 13 13 LEU H H 1 7.968 0.001 . 1 . . . . . 13 LEU H . 51597 1 81 . 1 . 1 13 13 LEU HA H 1 4.268 0.000 . 1 . . . . . 13 LEU HA . 51597 1 82 . 1 . 1 13 13 LEU HB2 H 1 1.881 0.000 . 2 . . . . . 13 LEU HB2 . 51597 1 83 . 1 . 1 13 13 LEU HB3 H 1 1.802 0.000 . 2 . . . . . 13 LEU HB3 . 51597 1 84 . 1 . 1 13 13 LEU HG H 1 1.666 0.000 . 1 . . . . . 13 LEU HG . 51597 1 85 . 1 . 1 13 13 LEU HD11 H 1 0.951 0.000 . 1 . . . . . 13 LEU HD11 . 51597 1 86 . 1 . 1 13 13 LEU HD12 H 1 0.951 0.000 . 1 . . . . . 13 LEU HD12 . 51597 1 87 . 1 . 1 13 13 LEU HD13 H 1 0.951 0.000 . 1 . . . . . 13 LEU HD13 . 51597 1 88 . 1 . 1 13 13 LEU C C 13 179.295 0.012 . 1 . . . . . 13 LEU C . 51597 1 89 . 1 . 1 13 13 LEU CA C 13 57.876 0.028 . 1 . . . . . 13 LEU CA . 51597 1 90 . 1 . 1 13 13 LEU CB C 13 41.861 0.000 . 1 . . . . . 13 LEU CB . 51597 1 91 . 1 . 1 13 13 LEU CG C 13 26.931 0.000 . 1 . . . . . 13 LEU CG . 51597 1 92 . 1 . 1 13 13 LEU CD1 C 13 24.642 0.000 . 1 . . . . . 13 LEU CD1 . 51597 1 93 . 1 . 1 13 13 LEU N N 15 121.560 0.035 . 1 . . . . . 13 LEU N . 51597 1 94 . 1 . 1 14 14 GLN H H 1 8.368 0.002 . 1 . . . . . 14 GLN H . 51597 1 95 . 1 . 1 14 14 GLN HA H 1 4.107 0.000 . 1 . . . . . 14 GLN HA . 51597 1 96 . 1 . 1 14 14 GLN HB2 H 1 2.231 0.000 . 2 . . . . . 14 GLN HB2 . 51597 1 97 . 1 . 1 14 14 GLN HB3 H 1 2.107 0.000 . 2 . . . . . 14 GLN HB3 . 51597 1 98 . 1 . 1 14 14 GLN HG2 H 1 2.440 0.000 . 2 . . . . . 14 GLN HG2 . 51597 1 99 . 1 . 1 14 14 GLN HG3 H 1 2.614 0.000 . 2 . . . . . 14 GLN HG3 . 51597 1 100 . 1 . 1 14 14 GLN HE21 H 1 7.593 0.000 . 1 . . . . . 14 GLN HE21 . 51597 1 101 . 1 . 1 14 14 GLN C C 13 179.262 0.005 . 1 . . . . . 14 GLN C . 51597 1 102 . 1 . 1 14 14 GLN CA C 13 58.840 0.011 . 1 . . . . . 14 GLN CA . 51597 1 103 . 1 . 1 14 14 GLN CB C 13 28.035 0.000 . 1 . . . . . 14 GLN CB . 51597 1 104 . 1 . 1 14 14 GLN CG C 13 34.177 0.000 . 1 . . . . . 14 GLN CG . 51597 1 105 . 1 . 1 14 14 GLN N N 15 119.281 0.030 . 1 . . . . . 14 GLN N . 51597 1 106 . 1 . 1 14 14 GLN NE2 N 15 111.389 0.000 . 1 . . . . . 14 GLN NE2 . 51597 1 107 . 1 . 1 15 15 ALA H H 1 8.154 0.001 . 1 . . . . . 15 ALA H . 51597 1 108 . 1 . 1 15 15 ALA HA H 1 4.250 0.000 . 1 . . . . . 15 ALA HA . 51597 1 109 . 1 . 1 15 15 ALA HB1 H 1 1.535 0.001 . 1 . . . . . 15 ALA HB1 . 51597 1 110 . 1 . 1 15 15 ALA HB2 H 1 1.535 0.001 . 1 . . . . . 15 ALA HB2 . 51597 1 111 . 1 . 1 15 15 ALA HB3 H 1 1.535 0.001 . 1 . . . . . 15 ALA HB3 . 51597 1 112 . 1 . 1 15 15 ALA C C 13 180.517 0.002 . 1 . . . . . 15 ALA C . 51597 1 113 . 1 . 1 15 15 ALA CA C 13 54.926 0.002 . 1 . . . . . 15 ALA CA . 51597 1 114 . 1 . 1 15 15 ALA CB C 13 17.806 0.000 . 1 . . . . . 15 ALA CB . 51597 1 115 . 1 . 1 15 15 ALA N N 15 122.858 0.041 . 1 . . . . . 15 ALA N . 51597 1 116 . 1 . 1 16 16 LEU H H 1 7.965 0.001 . 1 . . . . . 16 LEU H . 51597 1 117 . 1 . 1 16 16 LEU HA H 1 4.269 0.000 . 1 . . . . . 16 LEU HA . 51597 1 118 . 1 . 1 16 16 LEU HB2 H 1 1.899 0.000 . 2 . . . . . 16 LEU HB2 . 51597 1 119 . 1 . 1 16 16 LEU HB3 H 1 1.796 0.000 . 2 . . . . . 16 LEU HB3 . 51597 1 120 . 1 . 1 16 16 LEU HG H 1 1.656 0.000 . 1 . . . . . 16 LEU HG . 51597 1 121 . 1 . 1 16 16 LEU HD11 H 1 0.951 0.000 . 1 . . . . . 16 LEU HD11 . 51597 1 122 . 1 . 1 16 16 LEU HD12 H 1 0.951 0.000 . 1 . . . . . 16 LEU HD12 . 51597 1 123 . 1 . 1 16 16 LEU HD13 H 1 0.951 0.000 . 1 . . . . . 16 LEU HD13 . 51597 1 124 . 1 . 1 16 16 LEU C C 13 179.424 0.005 . 1 . . . . . 16 LEU C . 51597 1 125 . 1 . 1 16 16 LEU CA C 13 57.917 0.016 . 1 . . . . . 16 LEU CA . 51597 1 126 . 1 . 1 16 16 LEU CB C 13 41.835 0.000 . 1 . . . . . 16 LEU CB . 51597 1 127 . 1 . 1 16 16 LEU CG C 13 26.959 0.000 . 1 . . . . . 16 LEU CG . 51597 1 128 . 1 . 1 16 16 LEU CD1 C 13 24.660 0.000 . 1 . . . . . 16 LEU CD1 . 51597 1 129 . 1 . 1 16 16 LEU N N 15 121.687 0.023 . 1 . . . . . 16 LEU N . 51597 1 130 . 1 . 1 17 17 GLN H H 1 8.472 0.002 . 1 . . . . . 17 GLN H . 51597 1 131 . 1 . 1 17 17 GLN HA H 1 4.098 0.000 . 1 . . . . . 17 GLN HA . 51597 1 132 . 1 . 1 17 17 GLN HB2 H 1 2.247 0.000 . 2 . . . . . 17 GLN HB2 . 51597 1 133 . 1 . 1 17 17 GLN HB3 H 1 2.085 0.000 . 2 . . . . . 17 GLN HB3 . 51597 1 134 . 1 . 1 17 17 GLN HG2 H 1 2.634 0.000 . 2 . . . . . 17 GLN HG2 . 51597 1 135 . 1 . 1 17 17 GLN HG3 H 1 2.439 0.000 . 2 . . . . . 17 GLN HG3 . 51597 1 136 . 1 . 1 17 17 GLN HE21 H 1 7.590 0.000 . 1 . . . . . 17 GLN HE21 . 51597 1 137 . 1 . 1 17 17 GLN C C 13 179.325 0.009 . 1 . . . . . 17 GLN C . 51597 1 138 . 1 . 1 17 17 GLN CA C 13 58.875 0.032 . 1 . . . . . 17 GLN CA . 51597 1 139 . 1 . 1 17 17 GLN CB C 13 28.050 0.000 . 1 . . . . . 17 GLN CB . 51597 1 140 . 1 . 1 17 17 GLN CG C 13 34.188 0.000 . 1 . . . . . 17 GLN CG . 51597 1 141 . 1 . 1 17 17 GLN N N 15 119.161 0.035 . 1 . . . . . 17 GLN N . 51597 1 142 . 1 . 1 17 17 GLN NE2 N 15 111.276 0.000 . 1 . . . . . 17 GLN NE2 . 51597 1 143 . 1 . 1 18 18 ALA H H 1 8.154 0.001 . 1 . . . . . 18 ALA H . 51597 1 144 . 1 . 1 18 18 ALA HA H 1 4.250 0.000 . 1 . . . . . 18 ALA HA . 51597 1 145 . 1 . 1 18 18 ALA HB1 H 1 1.535 0.000 . 1 . . . . . 18 ALA HB1 . 51597 1 146 . 1 . 1 18 18 ALA HB2 H 1 1.535 0.000 . 1 . . . . . 18 ALA HB2 . 51597 1 147 . 1 . 1 18 18 ALA HB3 H 1 1.535 0.000 . 1 . . . . . 18 ALA HB3 . 51597 1 148 . 1 . 1 18 18 ALA C C 13 180.465 0.000 . 1 . . . . . 18 ALA C . 51597 1 149 . 1 . 1 18 18 ALA CA C 13 54.871 0.013 . 1 . . . . . 18 ALA CA . 51597 1 150 . 1 . 1 18 18 ALA CB C 13 17.805 0.000 . 1 . . . . . 18 ALA CB . 51597 1 151 . 1 . 1 18 18 ALA N N 15 122.910 0.047 . 1 . . . . . 18 ALA N . 51597 1 152 . 1 . 1 19 19 LEU H H 1 7.925 0.001 . 1 . . . . . 19 LEU H . 51597 1 153 . 1 . 1 19 19 LEU HA H 1 4.246 0.000 . 1 . . . . . 19 LEU HA . 51597 1 154 . 1 . 1 19 19 LEU HB2 H 1 1.874 0.000 . 1 . . . . . 19 LEU HB2 . 51597 1 155 . 1 . 1 19 19 LEU HD11 H 1 0.973 0.000 . 1 . . . . . 19 LEU HD11 . 51597 1 156 . 1 . 1 19 19 LEU HD12 H 1 0.973 0.000 . 1 . . . . . 19 LEU HD12 . 51597 1 157 . 1 . 1 19 19 LEU HD13 H 1 0.973 0.000 . 1 . . . . . 19 LEU HD13 . 51597 1 158 . 1 . 1 19 19 LEU C C 13 179.538 0.005 . 1 . . . . . 19 LEU C . 51597 1 159 . 1 . 1 19 19 LEU CA C 13 57.857 0.045 . 1 . . . . . 19 LEU CA . 51597 1 160 . 1 . 1 19 19 LEU CB C 13 41.859 0.000 . 1 . . . . . 19 LEU CB . 51597 1 161 . 1 . 1 19 19 LEU CD1 C 13 24.184 0.000 . 1 . . . . . 19 LEU CD1 . 51597 1 162 . 1 . 1 19 19 LEU N N 15 121.436 0.061 . 1 . . . . . 19 LEU N . 51597 1 163 . 1 . 1 20 20 GLN H H 1 8.473 0.001 . 1 . . . . . 20 GLN H . 51597 1 164 . 1 . 1 20 20 GLN HA H 1 4.098 0.000 . 1 . . . . . 20 GLN HA . 51597 1 165 . 1 . 1 20 20 GLN HB2 H 1 2.085 0.000 . 2 . . . . . 20 GLN HB2 . 51597 1 166 . 1 . 1 20 20 GLN HB3 H 1 2.250 0.000 . 2 . . . . . 20 GLN HB3 . 51597 1 167 . 1 . 1 20 20 GLN HG2 H 1 2.445 0.000 . 2 . . . . . 20 GLN HG2 . 51597 1 168 . 1 . 1 20 20 GLN HG3 H 1 2.634 0.000 . 2 . . . . . 20 GLN HG3 . 51597 1 169 . 1 . 1 20 20 GLN HE21 H 1 7.591 0.000 . 1 . . . . . 20 GLN HE21 . 51597 1 170 . 1 . 1 20 20 GLN C C 13 179.113 0.013 . 1 . . . . . 20 GLN C . 51597 1 171 . 1 . 1 20 20 GLN CA C 13 58.715 0.023 . 1 . . . . . 20 GLN CA . 51597 1 172 . 1 . 1 20 20 GLN CB C 13 28.012 0.000 . 1 . . . . . 20 GLN CB . 51597 1 173 . 1 . 1 20 20 GLN CG C 13 34.209 0.000 . 1 . . . . . 20 GLN CG . 51597 1 174 . 1 . 1 20 20 GLN N N 15 119.170 0.037 . 1 . . . . . 20 GLN N . 51597 1 175 . 1 . 1 20 20 GLN NE2 N 15 111.275 0.000 . 1 . . . . . 20 GLN NE2 . 51597 1 176 . 1 . 1 21 21 ALA H H 1 8.117 0.002 . 1 . . . . . 21 ALA H . 51597 1 177 . 1 . 1 21 21 ALA HA H 1 4.262 0.000 . 1 . . . . . 21 ALA HA . 51597 1 178 . 1 . 1 21 21 ALA HB1 H 1 1.526 0.000 . 1 . . . . . 21 ALA HB1 . 51597 1 179 . 1 . 1 21 21 ALA HB2 H 1 1.526 0.000 . 1 . . . . . 21 ALA HB2 . 51597 1 180 . 1 . 1 21 21 ALA HB3 H 1 1.526 0.000 . 1 . . . . . 21 ALA HB3 . 51597 1 181 . 1 . 1 21 21 ALA C C 13 180.455 0.003 . 1 . . . . . 21 ALA C . 51597 1 182 . 1 . 1 21 21 ALA CA C 13 54.794 0.024 . 1 . . . . . 21 ALA CA . 51597 1 183 . 1 . 1 21 21 ALA CB C 13 18.314 0.000 . 1 . . . . . 21 ALA CB . 51597 1 184 . 1 . 1 21 21 ALA N N 15 122.707 0.041 . 1 . . . . . 21 ALA N . 51597 1 185 . 1 . 1 22 22 LEU H H 1 7.912 0.001 . 1 . . . . . 22 LEU H . 51597 1 186 . 1 . 1 22 22 LEU HA H 1 4.236 0.000 . 1 . . . . . 22 LEU HA . 51597 1 187 . 1 . 1 22 22 LEU HB2 H 1 1.742 0.000 . 2 . . . . . 22 LEU HB2 . 51597 1 188 . 1 . 1 22 22 LEU HB3 H 1 1.842 0.001 . 2 . . . . . 22 LEU HB3 . 51597 1 189 . 1 . 1 22 22 LEU HD11 H 1 0.950 0.003 . 1 . . . . . 22 LEU HD11 . 51597 1 190 . 1 . 1 22 22 LEU HD12 H 1 0.950 0.003 . 1 . . . . . 22 LEU HD12 . 51597 1 191 . 1 . 1 22 22 LEU HD13 H 1 0.950 0.003 . 1 . . . . . 22 LEU HD13 . 51597 1 192 . 1 . 1 22 22 LEU C C 13 179.472 0.003 . 1 . . . . . 22 LEU C . 51597 1 193 . 1 . 1 22 22 LEU CA C 13 57.693 0.038 . 1 . . . . . 22 LEU CA . 51597 1 194 . 1 . 1 22 22 LEU CB C 13 41.651 0.000 . 1 . . . . . 22 LEU CB . 51597 1 195 . 1 . 1 22 22 LEU CD1 C 13 24.657 0.000 . 1 . . . . . 22 LEU CD1 . 51597 1 196 . 1 . 1 22 22 LEU N N 15 121.516 0.045 . 1 . . . . . 22 LEU N . 51597 1 197 . 1 . 1 23 23 GLN H H 1 8.338 0.001 . 1 . . . . . 23 GLN H . 51597 1 198 . 1 . 1 23 23 GLN HA H 1 4.098 0.000 . 1 . . . . . 23 GLN HA . 51597 1 199 . 1 . 1 23 23 GLN HB2 H 1 2.103 0.000 . 2 . . . . . 23 GLN HB2 . 51597 1 200 . 1 . 1 23 23 GLN HB3 H 1 2.196 0.000 . 2 . . . . . 23 GLN HB3 . 51597 1 201 . 1 . 1 23 23 GLN HG2 H 1 2.421 0.000 . 2 . . . . . 23 GLN HG2 . 51597 1 202 . 1 . 1 23 23 GLN HG3 H 1 2.594 0.000 . 2 . . . . . 23 GLN HG3 . 51597 1 203 . 1 . 1 23 23 GLN HE21 H 1 7.581 0.000 . 1 . . . . . 23 GLN HE21 . 51597 1 204 . 1 . 1 23 23 GLN C C 13 178.777 0.006 . 1 . . . . . 23 GLN C . 51597 1 205 . 1 . 1 23 23 GLN CA C 13 58.261 0.002 . 1 . . . . . 23 GLN CA . 51597 1 206 . 1 . 1 23 23 GLN CB C 13 28.161 0.000 . 1 . . . . . 23 GLN CB . 51597 1 207 . 1 . 1 23 23 GLN CG C 13 34.179 0.000 . 1 . . . . . 23 GLN CG . 51597 1 208 . 1 . 1 23 23 GLN N N 15 119.042 0.040 . 1 . . . . . 23 GLN N . 51597 1 209 . 1 . 1 23 23 GLN NE2 N 15 111.509 0.000 . 1 . . . . . 23 GLN NE2 . 51597 1 210 . 1 . 1 24 24 ALA H H 1 8.200 0.001 . 1 . . . . . 24 ALA H . 51597 1 211 . 1 . 1 24 24 ALA HA H 1 4.230 0.000 . 1 . . . . . 24 ALA HA . 51597 1 212 . 1 . 1 24 24 ALA HB1 H 1 1.503 0.000 . 1 . . . . . 24 ALA HB1 . 51597 1 213 . 1 . 1 24 24 ALA HB2 H 1 1.503 0.000 . 1 . . . . . 24 ALA HB2 . 51597 1 214 . 1 . 1 24 24 ALA HB3 H 1 1.503 0.000 . 1 . . . . . 24 ALA HB3 . 51597 1 215 . 1 . 1 24 24 ALA C C 13 179.688 0.002 . 1 . . . . . 24 ALA C . 51597 1 216 . 1 . 1 24 24 ALA CA C 13 54.316 0.010 . 1 . . . . . 24 ALA CA . 51597 1 217 . 1 . 1 24 24 ALA CB C 13 18.093 0.000 . 1 . . . . . 24 ALA CB . 51597 1 218 . 1 . 1 24 24 ALA N N 15 122.767 0.040 . 1 . . . . . 24 ALA N . 51597 1 219 . 1 . 1 25 25 ALA H H 1 7.952 0.001 . 1 . . . . . 25 ALA H . 51597 1 220 . 1 . 1 25 25 ALA HA H 1 4.250 0.000 . 1 . . . . . 25 ALA HA . 51597 1 221 . 1 . 1 25 25 ALA HB1 H 1 1.529 0.000 . 1 . . . . . 25 ALA HB1 . 51597 1 222 . 1 . 1 25 25 ALA HB2 H 1 1.529 0.000 . 1 . . . . . 25 ALA HB2 . 51597 1 223 . 1 . 1 25 25 ALA HB3 H 1 1.529 0.000 . 1 . . . . . 25 ALA HB3 . 51597 1 224 . 1 . 1 25 25 ALA C C 13 179.748 0.007 . 1 . . . . . 25 ALA C . 51597 1 225 . 1 . 1 25 25 ALA CA C 13 54.095 0.051 . 1 . . . . . 25 ALA CA . 51597 1 226 . 1 . 1 25 25 ALA CB C 13 17.801 0.000 . 1 . . . . . 25 ALA CB . 51597 1 227 . 1 . 1 25 25 ALA N N 15 121.547 0.041 . 1 . . . . . 25 ALA N . 51597 1 228 . 1 . 1 26 26 GLN H H 1 8.100 0.002 . 1 . . . . . 26 GLN H . 51597 1 229 . 1 . 1 26 26 GLN HA H 1 4.161 0.002 . 1 . . . . . 26 GLN HA . 51597 1 230 . 1 . 1 26 26 GLN HB2 H 1 2.136 0.003 . 1 . . . . . 26 GLN HB2 . 51597 1 231 . 1 . 1 26 26 GLN HG2 H 1 2.450 0.000 . 2 . . . . . 26 GLN HG2 . 51597 1 232 . 1 . 1 26 26 GLN HG3 H 1 2.540 0.002 . 2 . . . . . 26 GLN HG3 . 51597 1 233 . 1 . 1 26 26 GLN HE21 H 1 7.595 0.000 . 1 . . . . . 26 GLN HE21 . 51597 1 234 . 1 . 1 26 26 GLN C C 13 177.320 0.006 . 1 . . . . . 26 GLN C . 51597 1 235 . 1 . 1 26 26 GLN CA C 13 57.172 0.048 . 1 . . . . . 26 GLN CA . 51597 1 236 . 1 . 1 26 26 GLN CB C 13 28.728 0.000 . 1 . . . . . 26 GLN CB . 51597 1 237 . 1 . 1 26 26 GLN CG C 13 33.889 0.000 . 1 . . . . . 26 GLN CG . 51597 1 238 . 1 . 1 26 26 GLN N N 15 117.857 0.038 . 1 . . . . . 26 GLN N . 51597 1 239 . 1 . 1 26 26 GLN NE2 N 15 112.362 0.000 . 1 . . . . . 26 GLN NE2 . 51597 1 240 . 1 . 1 27 27 ALA H H 1 7.979 0.001 . 1 . . . . . 27 ALA H . 51597 1 241 . 1 . 1 27 27 ALA HA H 1 4.246 0.000 . 1 . . . . . 27 ALA HA . 51597 1 242 . 1 . 1 27 27 ALA HB1 H 1 1.466 0.001 . 1 . . . . . 27 ALA HB1 . 51597 1 243 . 1 . 1 27 27 ALA HB2 H 1 1.466 0.001 . 1 . . . . . 27 ALA HB2 . 51597 1 244 . 1 . 1 27 27 ALA HB3 H 1 1.466 0.001 . 1 . . . . . 27 ALA HB3 . 51597 1 245 . 1 . 1 27 27 ALA C C 13 178.028 0.010 . 1 . . . . . 27 ALA C . 51597 1 246 . 1 . 1 27 27 ALA CA C 13 53.244 0.014 . 1 . . . . . 27 ALA CA . 51597 1 247 . 1 . 1 27 27 ALA CB C 13 18.697 0.000 . 1 . . . . . 27 ALA CB . 51597 1 248 . 1 . 1 27 27 ALA N N 15 122.807 0.039 . 1 . . . . . 27 ALA N . 51597 1 249 . 1 . 1 28 28 ALA H H 1 7.852 0.001 . 1 . . . . . 28 ALA H . 51597 1 250 . 1 . 1 28 28 ALA HA H 1 4.253 0.000 . 1 . . . . . 28 ALA HA . 51597 1 251 . 1 . 1 28 28 ALA HB1 H 1 1.434 0.000 . 1 . . . . . 28 ALA HB1 . 51597 1 252 . 1 . 1 28 28 ALA HB2 H 1 1.434 0.000 . 1 . . . . . 28 ALA HB2 . 51597 1 253 . 1 . 1 28 28 ALA HB3 H 1 1.434 0.000 . 1 . . . . . 28 ALA HB3 . 51597 1 254 . 1 . 1 28 28 ALA C C 13 177.749 0.004 . 1 . . . . . 28 ALA C . 51597 1 255 . 1 . 1 28 28 ALA CA C 13 52.570 0.031 . 1 . . . . . 28 ALA CA . 51597 1 256 . 1 . 1 28 28 ALA N N 15 121.267 0.041 . 1 . . . . . 28 ALA N . 51597 1 257 . 1 . 1 29 29 LYS H H 1 7.952 0.001 . 1 . . . . . 29 LYS H . 51597 1 258 . 1 . 1 29 29 LYS HA H 1 4.195 0.002 . 1 . . . . . 29 LYS HA . 51597 1 259 . 1 . 1 29 29 LYS HB2 H 1 1.664 0.000 . 2 . . . . . 29 LYS HB2 . 51597 1 260 . 1 . 1 29 29 LYS HB3 H 1 1.751 0.000 . 2 . . . . . 29 LYS HB3 . 51597 1 261 . 1 . 1 29 29 LYS HG2 H 1 1.339 0.001 . 2 . . . . . 29 LYS HG2 . 51597 1 262 . 1 . 1 29 29 LYS HG3 H 1 1.423 0.001 . 2 . . . . . 29 LYS HG3 . 51597 1 263 . 1 . 1 29 29 LYS HE2 H 1 2.934 0.003 . 1 . . . . . 29 LYS HE2 . 51597 1 264 . 1 . 1 29 29 LYS C C 13 176.137 0.010 . 1 . . . . . 29 LYS C . 51597 1 265 . 1 . 1 29 29 LYS CA C 13 56.412 0.029 . 1 . . . . . 29 LYS CA . 51597 1 266 . 1 . 1 29 29 LYS CB C 13 33.139 0.000 . 1 . . . . . 29 LYS CB . 51597 1 267 . 1 . 1 29 29 LYS CG C 13 24.744 0.001 . 1 . . . . . 29 LYS CG . 51597 1 268 . 1 . 1 29 29 LYS CE C 13 42.125 0.000 . 1 . . . . . 29 LYS CE . 51597 1 269 . 1 . 1 29 29 LYS N N 15 120.283 0.034 . 1 . . . . . 29 LYS N . 51597 1 270 . 1 . 1 30 30 LYS H H 1 8.271 0.001 . 1 . . . . . 30 LYS H . 51597 1 271 . 1 . 1 30 30 LYS HA H 1 4.295 0.002 . 1 . . . . . 30 LYS HA . 51597 1 272 . 1 . 1 30 30 LYS HB2 H 1 1.790 0.000 . 2 . . . . . 30 LYS HB2 . 51597 1 273 . 1 . 1 30 30 LYS HB3 H 1 1.681 0.000 . 2 . . . . . 30 LYS HB3 . 51597 1 274 . 1 . 1 30 30 LYS HG2 H 1 1.431 0.000 . 2 . . . . . 30 LYS HG2 . 51597 1 275 . 1 . 1 30 30 LYS HG3 H 1 1.357 0.000 . 2 . . . . . 30 LYS HG3 . 51597 1 276 . 1 . 1 30 30 LYS HE2 H 1 2.986 0.000 . 1 . . . . . 30 LYS HE2 . 51597 1 277 . 1 . 1 30 30 LYS C C 13 175.233 0.006 . 1 . . . . . 30 LYS C . 51597 1 278 . 1 . 1 30 30 LYS CA C 13 56.064 0.020 . 1 . . . . . 30 LYS CA . 51597 1 279 . 1 . 1 30 30 LYS CG C 13 24.751 0.000 . 1 . . . . . 30 LYS CG . 51597 1 280 . 1 . 1 30 30 LYS CE C 13 42.113 0.000 . 1 . . . . . 30 LYS CE . 51597 1 281 . 1 . 1 30 30 LYS N N 15 123.215 0.032 . 1 . . . . . 30 LYS N . 51597 1 282 . 1 . 1 31 31 TYR H H 1 7.837 0.001 . 1 . . . . . 31 TYR H . 51597 1 283 . 1 . 1 31 31 TYR HA H 1 4.380 0.000 . 1 . . . . . 31 TYR HA . 51597 1 284 . 1 . 1 31 31 TYR HB2 H 1 3.098 0.000 . 2 . . . . . 31 TYR HB2 . 51597 1 285 . 1 . 1 31 31 TYR HB3 H 1 2.864 0.003 . 2 . . . . . 31 TYR HB3 . 51597 1 286 . 1 . 1 31 31 TYR C C 13 180.492 0.006 . 1 . . . . . 31 TYR C . 51597 1 287 . 1 . 1 31 31 TYR CA C 13 59.124 0.022 . 1 . . . . . 31 TYR CA . 51597 1 288 . 1 . 1 31 31 TYR CB C 13 39.528 0.004 . 1 . . . . . 31 TYR CB . 51597 1 289 . 1 . 1 31 31 TYR N N 15 126.210 0.034 . 1 . . . . . 31 TYR N . 51597 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 51597 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name (P3-7)3_310K _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 8 '3D HNCO' . . . 51597 2 9 '3D HN(CA)CO' . . . 51597 2 10 '3D HN(CO)CA' . . . 51597 2 11 '3D HNCA' . . . 51597 2 12 '3D HN(CO)CACB' . . . 51597 2 13 '2D CON' . . . 51597 2 14 '2D CACO' . . . 51597 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 . . 51597 2 2 $software_2 . . 51597 2 3 $software_3 . . 51597 2 4 $software_4 . . 51597 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 LYS C C 13 173.143 0.000 . 1 . . . . . 1 LYS C . 51597 2 2 . 1 . 1 1 1 LYS CA C 13 55.887 0.000 . 1 . . . . . 1 LYS CA . 51597 2 3 . 1 . 1 2 2 LYS C C 13 174.459 0.000 . 1 . . . . . 2 LYS C . 51597 2 4 . 1 . 1 2 2 LYS CA C 13 54.652 0.000 . 1 . . . . . 2 LYS CA . 51597 2 5 . 1 . 1 3 3 PRO C C 13 177.484 0.014 . 1 . . . . . 3 PRO C . 51597 2 6 . 1 . 1 3 3 PRO CA C 13 63.458 0.049 . 1 . . . . . 3 PRO CA . 51597 2 7 . 1 . 1 3 3 PRO CB C 13 32.104 0.000 . 1 . . . . . 3 PRO CB . 51597 2 8 . 1 . 1 4 4 GLY H H 1 8.382 0.002 . 1 . . . . . 4 GLY H . 51597 2 9 . 1 . 1 4 4 GLY C C 13 174.050 0.019 . 1 . . . . . 4 GLY C . 51597 2 10 . 1 . 1 4 4 GLY CA C 13 45.365 0.035 . 1 . . . . . 4 GLY CA . 51597 2 11 . 1 . 1 4 4 GLY N N 15 121.196 0.018 . 1 . . . . . 4 GLY N . 51597 2 12 . 1 . 1 5 5 ALA H H 1 8.100 0.002 . 1 . . . . . 5 ALA H . 51597 2 13 . 1 . 1 5 5 ALA C C 13 178.062 0.000 . 1 . . . . . 5 ALA C . 51597 2 14 . 1 . 1 5 5 ALA CA C 13 52.857 0.000 . 1 . . . . . 5 ALA CA . 51597 2 15 . 1 . 1 5 5 ALA N N 15 123.716 0.025 . 1 . . . . . 5 ALA N . 51597 2 16 . 1 . 1 6 6 SER C C 13 175.115 0.000 . 1 . . . . . 6 SER C . 51597 2 17 . 1 . 1 6 6 SER CA C 13 58.427 0.000 . 1 . . . . . 6 SER CA . 51597 2 18 . 1 . 1 6 6 SER CB C 13 63.915 0.000 . 1 . . . . . 6 SER CB . 51597 2 19 . 1 . 1 7 7 LEU H H 1 8.261 0.001 . 1 . . . . . 7 LEU H . 51597 2 20 . 1 . 1 7 7 LEU C C 13 178.173 0.001 . 1 . . . . . 7 LEU C . 51597 2 21 . 1 . 1 7 7 LEU CA C 13 56.676 0.022 . 1 . . . . . 7 LEU CA . 51597 2 22 . 1 . 1 7 7 LEU CB C 13 42.083 0.000 . 1 . . . . . 7 LEU CB . 51597 2 23 . 1 . 1 7 7 LEU N N 15 124.366 0.023 . 1 . . . . . 7 LEU N . 51597 2 24 . 1 . 1 8 8 ALA H H 1 8.168 0.001 . 1 . . . . . 8 ALA H . 51597 2 25 . 1 . 1 8 8 ALA C C 13 179.321 0.001 . 1 . . . . . 8 ALA C . 51597 2 26 . 1 . 1 8 8 ALA CA C 13 54.078 0.000 . 1 . . . . . 8 ALA CA . 51597 2 27 . 1 . 1 8 8 ALA CB C 13 18.642 0.000 . 1 . . . . . 8 ALA CB . 51597 2 28 . 1 . 1 8 8 ALA N N 15 122.824 0.020 . 1 . . . . . 8 ALA N . 51597 2 29 . 1 . 1 9 9 ALA H H 1 7.997 0.001 . 1 . . . . . 9 ALA H . 51597 2 30 . 1 . 1 9 9 ALA C C 13 179.540 0.001 . 1 . . . . . 9 ALA C . 51597 2 31 . 1 . 1 9 9 ALA CA C 13 54.235 0.048 . 1 . . . . . 9 ALA CA . 51597 2 32 . 1 . 1 9 9 ALA CB C 13 18.427 0.000 . 1 . . . . . 9 ALA CB . 51597 2 33 . 1 . 1 9 9 ALA N N 15 121.919 0.014 . 1 . . . . . 9 ALA N . 51597 2 34 . 1 . 1 10 10 LEU H H 1 7.873 0.001 . 1 . . . . . 10 LEU H . 51597 2 35 . 1 . 1 10 10 LEU C C 13 178.955 0.000 . 1 . . . . . 10 LEU C . 51597 2 36 . 1 . 1 10 10 LEU CA C 13 57.050 0.038 . 1 . . . . . 10 LEU CA . 51597 2 37 . 1 . 1 10 10 LEU CB C 13 41.974 0.000 . 1 . . . . . 10 LEU CB . 51597 2 38 . 1 . 1 10 10 LEU N N 15 120.207 0.023 . 1 . . . . . 10 LEU N . 51597 2 39 . 1 . 1 11 11 GLN H H 1 8.250 0.001 . 1 . . . . . 11 GLN H . 51597 2 40 . 1 . 1 11 11 GLN C C 13 177.979 0.000 . 1 . . . . . 11 GLN C . 51597 2 41 . 1 . 1 11 11 GLN CA C 13 58.080 0.002 . 1 . . . . . 11 GLN CA . 51597 2 42 . 1 . 1 11 11 GLN CB C 13 28.785 0.000 . 1 . . . . . 11 GLN CB . 51597 2 43 . 1 . 1 11 11 GLN N N 15 119.481 0.014 . 1 . . . . . 11 GLN N . 51597 2 44 . 1 . 1 12 12 ALA H H 1 7.996 0.002 . 1 . . . . . 12 ALA H . 51597 2 45 . 1 . 1 12 12 ALA C C 13 179.555 0.013 . 1 . . . . . 12 ALA C . 51597 2 46 . 1 . 1 12 12 ALA CA C 13 54.051 0.010 . 1 . . . . . 12 ALA CA . 51597 2 47 . 1 . 1 12 12 ALA CB C 13 18.693 0.000 . 1 . . . . . 12 ALA CB . 51597 2 48 . 1 . 1 12 12 ALA N N 15 123.061 0.031 . 1 . . . . . 12 ALA N . 51597 2 49 . 1 . 1 13 13 LEU H H 1 7.952 0.001 . 1 . . . . . 13 LEU H . 51597 2 50 . 1 . 1 13 13 LEU C C 13 178.966 0.009 . 1 . . . . . 13 LEU C . 51597 2 51 . 1 . 1 13 13 LEU CA C 13 57.245 0.001 . 1 . . . . . 13 LEU CA . 51597 2 52 . 1 . 1 13 13 LEU CB C 13 41.983 0.000 . 1 . . . . . 13 LEU CB . 51597 2 53 . 1 . 1 13 13 LEU N N 15 120.231 0.029 . 1 . . . . . 13 LEU N . 51597 2 54 . 1 . 1 14 14 GLN H H 1 8.174 0.002 . 1 . . . . . 14 GLN H . 51597 2 55 . 1 . 1 14 14 GLN C C 13 178.125 0.001 . 1 . . . . . 14 GLN C . 51597 2 56 . 1 . 1 14 14 GLN CA C 13 58.222 0.010 . 1 . . . . . 14 GLN CA . 51597 2 57 . 1 . 1 14 14 GLN CB C 13 28.535 0.000 . 1 . . . . . 14 GLN CB . 51597 2 58 . 1 . 1 14 14 GLN N N 15 119.263 0.014 . 1 . . . . . 14 GLN N . 51597 2 59 . 1 . 1 15 15 ALA H H 1 8.002 0.001 . 1 . . . . . 15 ALA H . 51597 2 60 . 1 . 1 15 15 ALA C C 13 179.583 0.004 . 1 . . . . . 15 ALA C . 51597 2 61 . 1 . 1 15 15 ALA CA C 13 54.309 0.004 . 1 . . . . . 15 ALA CA . 51597 2 62 . 1 . 1 15 15 ALA CB C 13 18.360 0.000 . 1 . . . . . 15 ALA CB . 51597 2 63 . 1 . 1 15 15 ALA N N 15 122.882 0.019 . 1 . . . . . 15 ALA N . 51597 2 64 . 1 . 1 16 16 LEU H H 1 7.831 0.001 . 1 . . . . . 16 LEU H . 51597 2 65 . 1 . 1 16 16 LEU C C 13 179.050 0.000 . 1 . . . . . 16 LEU C . 51597 2 66 . 1 . 1 16 16 LEU CA C 13 57.255 0.032 . 1 . . . . . 16 LEU CA . 51597 2 67 . 1 . 1 16 16 LEU CB C 13 42.095 0.000 . 1 . . . . . 16 LEU CB . 51597 2 68 . 1 . 1 16 16 LEU N N 15 120.080 0.017 . 1 . . . . . 16 LEU N . 51597 2 69 . 1 . 1 17 17 GLN H H 1 8.207 0.000 . 1 . . . . . 17 GLN H . 51597 2 70 . 1 . 1 17 17 GLN C C 13 178.178 0.001 . 1 . . . . . 17 GLN C . 51597 2 71 . 1 . 1 17 17 GLN CA C 13 58.235 0.037 . 1 . . . . . 17 GLN CA . 51597 2 72 . 1 . 1 17 17 GLN CB C 13 28.561 0.000 . 1 . . . . . 17 GLN CB . 51597 2 73 . 1 . 1 17 17 GLN N N 15 119.166 0.013 . 1 . . . . . 17 GLN N . 51597 2 74 . 1 . 1 18 18 ALA H H 1 7.999 0.001 . 1 . . . . . 18 ALA H . 51597 2 75 . 1 . 1 18 18 ALA C C 13 179.635 0.000 . 1 . . . . . 18 ALA C . 51597 2 76 . 1 . 1 18 18 ALA CA C 13 54.302 0.018 . 1 . . . . . 18 ALA CA . 51597 2 77 . 1 . 1 18 18 ALA CB C 13 18.376 0.000 . 1 . . . . . 18 ALA CB . 51597 2 78 . 1 . 1 18 18 ALA N N 15 122.860 0.023 . 1 . . . . . 18 ALA N . 51597 2 79 . 1 . 1 19 19 LEU H H 1 7.860 0.005 . 1 . . . . . 19 LEU H . 51597 2 80 . 1 . 1 19 19 LEU C C 13 179.055 0.001 . 1 . . . . . 19 LEU C . 51597 2 81 . 1 . 1 19 19 LEU CA C 13 57.240 0.010 . 1 . . . . . 19 LEU CA . 51597 2 82 . 1 . 1 19 19 LEU CB C 13 42.075 0.000 . 1 . . . . . 19 LEU CB . 51597 2 83 . 1 . 1 19 19 LEU N N 15 120.210 0.025 . 1 . . . . . 19 LEU N . 51597 2 84 . 1 . 1 20 20 GLN H H 1 8.196 0.003 . 1 . . . . . 20 GLN H . 51597 2 85 . 1 . 1 20 20 GLN C C 13 177.976 0.001 . 1 . . . . . 20 GLN C . 51597 2 86 . 1 . 1 20 20 GLN CA C 13 58.121 0.020 . 1 . . . . . 20 GLN CA . 51597 2 87 . 1 . 1 20 20 GLN CB C 13 28.587 0.000 . 1 . . . . . 20 GLN CB . 51597 2 88 . 1 . 1 20 20 GLN N N 15 119.157 0.017 . 1 . . . . . 20 GLN N . 51597 2 89 . 1 . 1 21 21 ALA H H 1 7.975 0.001 . 1 . . . . . 21 ALA H . 51597 2 90 . 1 . 1 21 21 ALA C C 13 179.514 0.005 . 1 . . . . . 21 ALA C . 51597 2 91 . 1 . 1 21 21 ALA CA C 13 54.164 0.009 . 1 . . . . . 21 ALA CA . 51597 2 92 . 1 . 1 21 21 ALA CB C 13 18.485 0.000 . 1 . . . . . 21 ALA CB . 51597 2 93 . 1 . 1 21 21 ALA N N 15 122.740 0.033 . 1 . . . . . 21 ALA N . 51597 2 94 . 1 . 1 22 22 LEU H H 1 7.832 0.001 . 1 . . . . . 22 LEU H . 51597 2 95 . 1 . 1 22 22 LEU C C 13 178.795 0.000 . 1 . . . . . 22 LEU C . 51597 2 96 . 1 . 1 22 22 LEU CA C 13 56.968 0.011 . 1 . . . . . 22 LEU CA . 51597 2 97 . 1 . 1 22 22 LEU CB C 13 42.216 0.000 . 1 . . . . . 22 LEU CB . 51597 2 98 . 1 . 1 22 22 LEU N N 15 120.394 0.013 . 1 . . . . . 22 LEU N . 51597 2 99 . 1 . 1 23 23 GLN H H 1 8.120 0.002 . 1 . . . . . 23 GLN H . 51597 2 100 . 1 . 1 23 23 GLN C C 13 177.613 0.000 . 1 . . . . . 23 GLN C . 51597 2 101 . 1 . 1 23 23 GLN CA C 13 57.532 0.007 . 1 . . . . . 23 GLN CA . 51597 2 102 . 1 . 1 23 23 GLN CB C 13 28.819 0.000 . 1 . . . . . 23 GLN CB . 51597 2 103 . 1 . 1 23 23 GLN N N 15 119.133 0.026 . 1 . . . . . 23 GLN N . 51597 2 104 . 1 . 1 24 24 ALA H H 1 8.042 0.002 . 1 . . . . . 24 ALA H . 51597 2 105 . 1 . 1 24 24 ALA C C 13 178.824 0.002 . 1 . . . . . 24 ALA C . 51597 2 106 . 1 . 1 24 24 ALA CA C 13 53.797 0.003 . 1 . . . . . 24 ALA CA . 51597 2 107 . 1 . 1 24 24 ALA CB C 13 18.717 0.000 . 1 . . . . . 24 ALA CB . 51597 2 108 . 1 . 1 24 24 ALA N N 15 123.134 0.016 . 1 . . . . . 24 ALA N . 51597 2 109 . 1 . 1 25 25 ALA H H 1 7.913 0.002 . 1 . . . . . 25 ALA H . 51597 2 110 . 1 . 1 25 25 ALA C C 13 178.911 0.003 . 1 . . . . . 25 ALA C . 51597 2 111 . 1 . 1 25 25 ALA CA C 13 53.622 0.041 . 1 . . . . . 25 ALA CA . 51597 2 112 . 1 . 1 25 25 ALA CB C 13 18.785 0.000 . 1 . . . . . 25 ALA CB . 51597 2 113 . 1 . 1 25 25 ALA N N 15 121.590 0.012 . 1 . . . . . 25 ALA N . 51597 2 114 . 1 . 1 26 26 GLN H H 1 8.007 0.002 . 1 . . . . . 26 GLN H . 51597 2 115 . 1 . 1 26 26 GLN C C 13 176.596 0.000 . 1 . . . . . 26 GLN C . 51597 2 116 . 1 . 1 26 26 GLN CA C 13 56.690 0.010 . 1 . . . . . 26 GLN CA . 51597 2 117 . 1 . 1 26 26 GLN CB C 13 29.159 0.000 . 1 . . . . . 26 GLN CB . 51597 2 118 . 1 . 1 26 26 GLN N N 15 117.876 0.014 . 1 . . . . . 26 GLN N . 51597 2 119 . 1 . 1 27 27 ALA H H 1 7.935 0.001 . 1 . . . . . 27 ALA H . 51597 2 120 . 1 . 1 27 27 ALA C C 13 177.668 0.001 . 1 . . . . . 27 ALA C . 51597 2 121 . 1 . 1 27 27 ALA CA C 13 52.955 0.021 . 1 . . . . . 27 ALA CA . 51597 2 122 . 1 . 1 27 27 ALA CB C 13 19.072 0.000 . 1 . . . . . 27 ALA CB . 51597 2 123 . 1 . 1 27 27 ALA N N 15 123.455 0.016 . 1 . . . . . 27 ALA N . 51597 2 124 . 1 . 1 28 28 ALA H H 1 7.868 0.001 . 1 . . . . . 28 ALA H . 51597 2 125 . 1 . 1 28 28 ALA C C 13 177.594 0.004 . 1 . . . . . 28 ALA C . 51597 2 126 . 1 . 1 28 28 ALA CA C 13 52.623 0.020 . 1 . . . . . 28 ALA CA . 51597 2 127 . 1 . 1 28 28 ALA CB C 13 19.208 0.000 . 1 . . . . . 28 ALA CB . 51597 2 128 . 1 . 1 28 28 ALA N N 15 121.938 0.016 . 1 . . . . . 28 ALA N . 51597 2 129 . 1 . 1 29 29 LYS H H 1 7.928 0.002 . 1 . . . . . 29 LYS H . 51597 2 130 . 1 . 1 29 29 LYS C C 13 176.044 0.002 . 1 . . . . . 29 LYS C . 51597 2 131 . 1 . 1 29 29 LYS CA C 13 56.344 0.000 . 1 . . . . . 29 LYS CA . 51597 2 132 . 1 . 1 29 29 LYS CB C 13 33.123 0.000 . 1 . . . . . 29 LYS CB . 51597 2 133 . 1 . 1 29 29 LYS N N 15 120.231 0.027 . 1 . . . . . 29 LYS N . 51597 2 134 . 1 . 1 30 30 LYS H H 1 8.102 0.001 . 1 . . . . . 30 LYS H . 51597 2 135 . 1 . 1 30 30 LYS C C 13 175.160 0.001 . 1 . . . . . 30 LYS C . 51597 2 136 . 1 . 1 30 30 LYS CA C 13 56.286 0.010 . 1 . . . . . 30 LYS CA . 51597 2 137 . 1 . 1 30 30 LYS CB C 13 33.337 0.000 . 1 . . . . . 30 LYS CB . 51597 2 138 . 1 . 1 30 30 LYS N N 15 123.054 0.020 . 1 . . . . . 30 LYS N . 51597 2 139 . 1 . 1 31 31 TYR H H 1 7.629 0.001 . 1 . . . . . 31 TYR H . 51597 2 140 . 1 . 1 31 31 TYR C C 13 180.345 0.000 . 1 . . . . . 31 TYR C . 51597 2 141 . 1 . 1 31 31 TYR CA C 13 59.251 0.000 . 1 . . . . . 31 TYR CA . 51597 2 142 . 1 . 1 31 31 TYR N N 15 125.910 0.025 . 1 . . . . . 31 TYR N . 51597 2 stop_ save_