################################### # 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 34800 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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-1H NOESY' . . . 34800 1 2 '2D 1H-13C HSQC' . . . 34800 1 3 '2D 1H-1H TOCSY' . . . 34800 1 4 '2D 1H-1H COSY' . . . 34800 1 5 '2D 1H-15N HSQC' . . . 34800 1 6 '2D 1H-13C HSQC aliphatic' . . . 34800 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 1 1 ACE H1 H 1 2.166 0.001 . 1 . . . . A 0 ACE H1 . 34800 1 2 . 1 . 1 1 1 ACE H2 H 1 2.166 0.001 . 1 . . . . A 0 ACE H2 . 34800 1 3 . 1 . 1 1 1 ACE H3 H 1 2.166 0.001 . 1 . . . . A 0 ACE H3 . 34800 1 4 . 1 . 1 1 1 ACE CH3 C 13 24.650 0.000 . 1 . . . . A 0 ACE CH3 . 34800 1 5 . 1 . 1 2 2 MET H H 1 8.310 0.006 . 1 . . . . A 1 MET H . 34800 1 6 . 1 . 1 2 2 MET HA H 1 4.468 0.002 . 1 . . . . A 1 MET HA . 34800 1 7 . 1 . 1 2 2 MET HB2 H 1 2.144 0.017 . 2 . . . . A 1 MET HB2 . 34800 1 8 . 1 . 1 2 2 MET HB3 H 1 2.116 0.019 . 2 . . . . A 1 MET HB2 . 34800 1 9 . 1 . 1 2 2 MET HG2 H 1 2.705 0.001 . 2 . . . . A 1 MET HG2 . 34800 1 10 . 1 . 1 2 2 MET HG3 H 1 2.641 0.003 . 2 . . . . A 1 MET HG2 . 34800 1 11 . 1 . 1 2 2 MET CA C 13 57.905 0.000 . 1 . . . . A 1 MET CA . 34800 1 12 . 1 . 1 2 2 MET CB C 13 32.808 0.008 . 1 . . . . A 1 MET CB . 34800 1 13 . 1 . 1 2 2 MET CG C 13 32.626 0.027 . 1 . . . . A 1 MET CG . 34800 1 14 . 1 . 1 2 2 MET N N 15 126.199 0.000 . 1 . . . . A 1 MET N . 34800 1 15 . 1 . 1 3 3 ASP H H 1 8.787 0.001 . 1 . . . . A 2 ASP H . 34800 1 16 . 1 . 1 3 3 ASP HA H 1 4.378 0.002 . 1 . . . . A 2 ASP HA . 34800 1 17 . 1 . 1 3 3 ASP HB2 H 1 2.744 0.003 . 2 . . . . A 2 ASP HB2 . 34800 1 18 . 1 . 1 3 3 ASP HB3 H 1 2.688 0.003 . 2 . . . . A 2 ASP HB2 . 34800 1 19 . 1 . 1 3 3 ASP CA C 13 56.902 0.000 . 1 . . . . A 2 ASP CA . 34800 1 20 . 1 . 1 3 3 ASP CB C 13 40.072 0.062 . 1 . . . . A 2 ASP CB . 34800 1 21 . 1 . 1 3 3 ASP N N 15 117.785 0.000 . 1 . . . . A 2 ASP N . 34800 1 22 . 1 . 1 4 4 VAL H H 1 7.613 0.002 . 1 . . . . A 3 VAL H . 34800 1 23 . 1 . 1 4 4 VAL HA H 1 3.701 0.005 . 1 . . . . A 3 VAL HA . 34800 1 24 . 1 . 1 4 4 VAL HB H 1 2.165 0.013 . 1 . . . . A 3 VAL HB . 34800 1 25 . 1 . 1 4 4 VAL HG11 H 1 1.012 0.005 . 2 . . . . A 3 VAL HG11 . 34800 1 26 . 1 . 1 4 4 VAL HG12 H 1 1.012 0.005 . 2 . . . . A 3 VAL HG12 . 34800 1 27 . 1 . 1 4 4 VAL HG13 H 1 1.012 0.005 . 2 . . . . A 3 VAL HG13 . 34800 1 28 . 1 . 1 4 4 VAL HG21 H 1 0.935 0.003 . 2 . . . . A 3 VAL HG21 . 34800 1 29 . 1 . 1 4 4 VAL HG22 H 1 0.935 0.003 . 2 . . . . A 3 VAL HG22 . 34800 1 30 . 1 . 1 4 4 VAL HG23 H 1 0.935 0.003 . 2 . . . . A 3 VAL HG23 . 34800 1 31 . 1 . 1 4 4 VAL CA C 13 66.571 0.000 . 1 . . . . A 3 VAL CA . 34800 1 32 . 1 . 1 4 4 VAL CB C 13 32.157 0.000 . 1 . . . . A 3 VAL CB . 34800 1 33 . 1 . 1 4 4 VAL CG1 C 13 21.926 0.000 . 2 . . . . A 3 VAL CG1 . 34800 1 34 . 1 . 1 4 4 VAL CG2 C 13 21.066 0.000 . 2 . . . . A 3 VAL CG2 . 34800 1 35 . 1 . 1 4 4 VAL N N 15 120.884 0.000 . 1 . . . . A 3 VAL N . 34800 1 36 . 1 . 1 5 5 PHE H H 1 7.950 0.001 . 1 . . . . A 4 PHE H . 34800 1 37 . 1 . 1 5 5 PHE HA H 1 4.370 0.001 . 1 . . . . A 4 PHE HA . 34800 1 38 . 1 . 1 5 5 PHE HB2 H 1 3.300 0.005 . 2 . . . . A 4 PHE HB2 . 34800 1 39 . 1 . 1 5 5 PHE HB3 H 1 3.223 0.003 . 2 . . . . A 4 PHE HB2 . 34800 1 40 . 1 . 1 5 5 PHE HD1 H 1 7.280 0.000 . 1 . . . . A 4 PHE HD1 . 34800 1 41 . 1 . 1 5 5 PHE HD2 H 1 7.280 0.000 . 1 . . . . A 4 PHE HD2 . 34800 1 42 . 1 . 1 5 5 PHE HE1 H 1 7.320 0.000 . 1 . . . . A 4 PHE HE1 . 34800 1 43 . 1 . 1 5 5 PHE HE2 H 1 7.320 0.000 . 1 . . . . A 4 PHE HE2 . 34800 1 44 . 1 . 1 5 5 PHE HZ H 1 7.272 0.000 . 1 . . . . A 4 PHE HZ . 34800 1 45 . 1 . 1 5 5 PHE CA C 13 61.415 0.000 . 1 . . . . A 4 PHE CA . 34800 1 46 . 1 . 1 5 5 PHE CB C 13 39.633 0.044 . 1 . . . . A 4 PHE CB . 34800 1 47 . 1 . 1 5 5 PHE CD1 C 13 132.077 0.000 . 1 . . . . A 4 PHE CD1 . 34800 1 48 . 1 . 1 5 5 PHE CD2 C 13 132.077 0.000 . 1 . . . . A 4 PHE CD2 . 34800 1 49 . 1 . 1 5 5 PHE CE1 C 13 131.748 0.000 . 1 . . . . A 4 PHE CE1 . 34800 1 50 . 1 . 1 5 5 PHE CE2 C 13 131.748 0.000 . 1 . . . . A 4 PHE CE2 . 34800 1 51 . 1 . 1 5 5 PHE CZ C 13 130.272 0.000 . 1 . . . . A 4 PHE CZ . 34800 1 52 . 1 . 1 5 5 PHE N N 15 121.752 0.000 . 1 . . . . A 4 PHE N . 34800 1 53 . 1 . 1 6 6 MET H H 1 8.496 0.002 . 1 . . . . A 5 MET H . 34800 1 54 . 1 . 1 6 6 MET HA H 1 4.259 0.005 . 1 . . . . A 5 MET HA . 34800 1 55 . 1 . 1 6 6 MET HB2 H 1 2.827 0.003 . 2 . . . . A 5 MET HB2 . 34800 1 56 . 1 . 1 6 6 MET HB3 H 1 2.748 0.002 . 2 . . . . A 5 MET HB2 . 34800 1 57 . 1 . 1 6 6 MET HG2 H 1 2.277 0.002 . 2 . . . . A 5 MET HG2 . 34800 1 58 . 1 . 1 6 6 MET HG3 H 1 2.142 0.003 . 2 . . . . A 5 MET HG2 . 34800 1 59 . 1 . 1 6 6 MET CA C 13 58.439 0.000 . 1 . . . . A 5 MET CA . 34800 1 60 . 1 . 1 6 6 MET CB C 13 33.052 0.040 . 1 . . . . A 5 MET CB . 34800 1 61 . 1 . 1 6 6 MET N N 15 118.050 0.000 . 1 . . . . A 5 MET N . 34800 1 62 . 1 . 1 7 7 LYS H H 1 8.192 0.002 . 1 . . . . A 6 LYS H . 34800 1 63 . 1 . 1 7 7 LYS HA H 1 4.104 0.006 . 1 . . . . A 6 LYS HA . 34800 1 64 . 1 . 1 7 7 LYS HB2 H 1 1.987 0.012 . 1 . . . . A 6 LYS HB2 . 34800 1 65 . 1 . 1 7 7 LYS HB3 H 1 1.987 0.012 . 1 . . . . A 6 LYS HB2 . 34800 1 66 . 1 . 1 7 7 LYS HG2 H 1 1.485 0.007 . 1 . . . . A 6 LYS HG2 . 34800 1 67 . 1 . 1 7 7 LYS HG3 H 1 1.485 0.007 . 1 . . . . A 6 LYS HG2 . 34800 1 68 . 1 . 1 7 7 LYS HD2 H 1 1.714 0.005 . 1 . . . . A 6 LYS HD2 . 34800 1 69 . 1 . 1 7 7 LYS HD3 H 1 1.714 0.005 . 1 . . . . A 6 LYS HD2 . 34800 1 70 . 1 . 1 7 7 LYS HE2 H 1 2.981 0.002 . 1 . . . . A 6 LYS HE2 . 34800 1 71 . 1 . 1 7 7 LYS HE3 H 1 2.981 0.002 . 1 . . . . A 6 LYS HE2 . 34800 1 72 . 1 . 1 7 7 LYS CA C 13 59.925 0.000 . 1 . . . . A 6 LYS CA . 34800 1 73 . 1 . 1 7 7 LYS CB C 13 32.806 0.000 . 1 . . . . A 6 LYS CB . 34800 1 74 . 1 . 1 7 7 LYS CG C 13 25.701 0.000 . 1 . . . . A 6 LYS CG . 34800 1 75 . 1 . 1 7 7 LYS CD C 13 29.683 0.000 . 1 . . . . A 6 LYS CD . 34800 1 76 . 1 . 1 8 8 GLY H H 1 8.218 0.001 . 1 . . . . A 7 GLY H . 34800 1 77 . 1 . 1 8 8 GLY HA2 H 1 3.884 0.020 . 2 . . . . A 7 GLY HA2 . 34800 1 78 . 1 . 1 8 8 GLY HA3 H 1 3.888 0.023 . 2 . . . . A 7 GLY HA2 . 34800 1 79 . 1 . 1 8 8 GLY CA C 13 47.370 0.040 . 1 . . . . A 7 GLY CA . 34800 1 80 . 1 . 1 8 8 GLY N N 15 108.584 0.000 . 1 . . . . A 7 GLY N . 34800 1 81 . 1 . 1 9 9 LEU H H 1 8.194 0.001 . 1 . . . . A 8 LEU H . 34800 1 82 . 1 . 1 9 9 LEU HA H 1 4.142 0.010 . 1 . . . . A 8 LEU HA . 34800 1 83 . 1 . 1 9 9 LEU HB2 H 1 1.628 0.005 . 2 . . . . A 8 LEU HB2 . 34800 1 84 . 1 . 1 9 9 LEU HB3 H 1 1.628 0.005 . 2 . . . . A 8 LEU HB2 . 34800 1 85 . 1 . 1 9 9 LEU HD11 H 1 0.874 0.008 . 2 . . . . A 8 LEU HD11 . 34800 1 86 . 1 . 1 9 9 LEU HD12 H 1 0.874 0.008 . 2 . . . . A 8 LEU HD12 . 34800 1 87 . 1 . 1 9 9 LEU HD13 H 1 0.874 0.008 . 2 . . . . A 8 LEU HD13 . 34800 1 88 . 1 . 1 9 9 LEU HD21 H 1 0.874 0.008 . 2 . . . . A 8 LEU HD21 . 34800 1 89 . 1 . 1 9 9 LEU HD22 H 1 0.874 0.008 . 2 . . . . A 8 LEU HD22 . 34800 1 90 . 1 . 1 9 9 LEU HD23 H 1 0.874 0.008 . 2 . . . . A 8 LEU HD23 . 34800 1 91 . 1 . 1 9 9 LEU CA C 13 58.215 0.000 . 1 . . . . A 8 LEU CA . 34800 1 92 . 1 . 1 9 9 LEU CB C 13 42.484 0.000 . 1 . . . . A 8 LEU CB . 34800 1 93 . 1 . 1 9 9 LEU CD1 C 13 23.818 0.000 . 2 . . . . A 8 LEU CD1 . 34800 1 94 . 1 . 1 9 9 LEU CD2 C 13 24.472 0.000 . 2 . . . . A 8 LEU CD2 . 34800 1 95 . 1 . 1 9 9 LEU N N 15 118.775 0.000 . 1 . . . . A 8 LEU N . 34800 1 96 . 1 . 1 10 10 SER H H 1 8.076 0.001 . 1 . . . . A 9 SER H . 34800 1 97 . 1 . 1 10 10 SER HA H 1 4.195 0.004 . 1 . . . . A 9 SER HA . 34800 1 98 . 1 . 1 10 10 SER HB2 H 1 4.106 0.004 . 2 . . . . A 9 SER HB2 . 34800 1 99 . 1 . 1 10 10 SER HB3 H 1 4.050 0.004 . 2 . . . . A 9 SER HB2 . 34800 1 100 . 1 . 1 10 10 SER CA C 13 62.375 0.000 . 1 . . . . A 9 SER CA . 34800 1 101 . 1 . 1 10 10 SER CB C 13 63.509 0.013 . 1 . . . . A 9 SER CB . 34800 1 102 . 1 . 1 10 10 SER N N 15 114.724 0.000 . 1 . . . . A 9 SER N . 34800 1 103 . 1 . 1 11 11 LYS H H 1 7.878 0.006 . 1 . . . . A 10 LYS H . 34800 1 104 . 1 . 1 11 11 LYS HA H 1 4.260 0.005 . 1 . . . . A 10 LYS HA . 34800 1 105 . 1 . 1 11 11 LYS HB2 H 1 2.000 0.004 . 1 . . . . A 10 LYS HB2 . 34800 1 106 . 1 . 1 11 11 LYS HB3 H 1 2.000 0.004 . 1 . . . . A 10 LYS HB2 . 34800 1 107 . 1 . 1 11 11 LYS HG2 H 1 1.595 0.004 . 1 . . . . A 10 LYS HG2 . 34800 1 108 . 1 . 1 11 11 LYS HG3 H 1 1.595 0.004 . 1 . . . . A 10 LYS HG2 . 34800 1 109 . 1 . 1 11 11 LYS HD2 H 1 1.748 0.005 . 1 . . . . A 10 LYS HD2 . 34800 1 110 . 1 . 1 11 11 LYS HD3 H 1 1.748 0.005 . 1 . . . . A 10 LYS HD2 . 34800 1 111 . 1 . 1 11 11 LYS HE2 H 1 2.996 0.003 . 1 . . . . A 10 LYS HE2 . 34800 1 112 . 1 . 1 11 11 LYS HE3 H 1 2.996 0.003 . 1 . . . . A 10 LYS HE2 . 34800 1 113 . 1 . 1 11 11 LYS CA C 13 58.459 0.000 . 1 . . . . A 10 LYS CA . 34800 1 114 . 1 . 1 11 11 LYS CB C 13 32.230 0.000 . 1 . . . . A 10 LYS CB . 34800 1 115 . 1 . 1 11 11 LYS CG C 13 24.773 0.000 . 1 . . . . A 10 LYS CG . 34800 1 116 . 1 . 1 11 11 LYS CD C 13 28.807 0.000 . 1 . . . . A 10 LYS CD . 34800 1 117 . 1 . 1 11 11 LYS CE C 13 42.643 0.000 . 1 . . . . A 10 LYS CE . 34800 1 118 . 1 . 1 11 11 LYS N N 15 122.370 0.000 . 1 . . . . A 10 LYS N . 34800 1 119 . 1 . 1 12 12 ALA H H 1 8.117 0.001 . 1 . . . . A 11 ALA H . 34800 1 120 . 1 . 1 12 12 ALA HA H 1 4.215 0.007 . 1 . . . . A 11 ALA HA . 34800 1 121 . 1 . 1 12 12 ALA HB1 H 1 1.557 0.006 . 1 . . . . A 11 ALA HB1 . 34800 1 122 . 1 . 1 12 12 ALA HB2 H 1 1.557 0.006 . 1 . . . . A 11 ALA HB2 . 34800 1 123 . 1 . 1 12 12 ALA HB3 H 1 1.557 0.006 . 1 . . . . A 11 ALA HB3 . 34800 1 124 . 1 . 1 12 12 ALA CA C 13 55.508 0.000 . 1 . . . . A 11 ALA CA . 34800 1 125 . 1 . 1 12 12 ALA CB C 13 18.050 0.000 . 1 . . . . A 11 ALA CB . 34800 1 126 . 1 . 1 12 12 ALA N N 15 124.287 0.000 . 1 . . . . A 11 ALA N . 34800 1 127 . 1 . 1 13 13 LYS H H 1 8.194 0.000 . 1 . . . . A 12 LYS H . 34800 1 128 . 1 . 1 13 13 LYS HA H 1 4.055 0.004 . 1 . . . . A 12 LYS HA . 34800 1 129 . 1 . 1 13 13 LYS HB2 H 1 1.980 0.006 . 1 . . . . A 12 LYS HB2 . 34800 1 130 . 1 . 1 13 13 LYS HB3 H 1 1.980 0.006 . 1 . . . . A 12 LYS HB2 . 34800 1 131 . 1 . 1 13 13 LYS HG2 H 1 1.632 0.011 . 1 . . . . A 12 LYS HG2 . 34800 1 132 . 1 . 1 13 13 LYS HG3 H 1 1.632 0.011 . 1 . . . . A 12 LYS HG2 . 34800 1 133 . 1 . 1 13 13 LYS HD2 H 1 1.724 0.013 . 2 . . . . A 12 LYS HD2 . 34800 1 134 . 1 . 1 13 13 LYS HD3 H 1 1.493 0.000 . 2 . . . . A 12 LYS HD2 . 34800 1 135 . 1 . 1 13 13 LYS HE2 H 1 2.969 0.012 . 1 . . . . A 12 LYS HE2 . 34800 1 136 . 1 . 1 13 13 LYS HE3 H 1 2.969 0.012 . 1 . . . . A 12 LYS HE2 . 34800 1 137 . 1 . 1 13 13 LYS CA C 13 59.976 0.000 . 1 . . . . A 12 LYS CA . 34800 1 138 . 1 . 1 13 13 LYS CB C 13 32.425 0.000 . 1 . . . . A 12 LYS CB . 34800 1 139 . 1 . 1 13 13 LYS CG C 13 25.602 0.000 . 1 . . . . A 12 LYS CG . 34800 1 140 . 1 . 1 13 13 LYS CD C 13 29.879 0.000 . 1 . . . . A 12 LYS CD . 34800 1 141 . 1 . 1 13 13 LYS CE C 13 42.648 0.000 . 1 . . . . A 12 LYS CE . 34800 1 142 . 1 . 1 14 14 GLU H H 1 8.079 0.001 . 1 . . . . A 13 GLU H . 34800 1 143 . 1 . 1 14 14 GLU HA H 1 4.016 0.002 . 1 . . . . A 13 GLU HA . 34800 1 144 . 1 . 1 14 14 GLU HB2 H 1 2.239 0.002 . 2 . . . . A 13 GLU HB2 . 34800 1 145 . 1 . 1 14 14 GLU HB3 H 1 2.193 0.003 . 2 . . . . A 13 GLU HB2 . 34800 1 146 . 1 . 1 14 14 GLU HG2 H 1 2.544 0.005 . 2 . . . . A 13 GLU HG2 . 34800 1 147 . 1 . 1 14 14 GLU HG3 H 1 2.339 0.001 . 2 . . . . A 13 GLU HG2 . 34800 1 148 . 1 . 1 14 14 GLU CA C 13 60.004 0.000 . 1 . . . . A 13 GLU CA . 34800 1 149 . 1 . 1 14 14 GLU CB C 13 30.084 0.000 . 1 . . . . A 13 GLU CB . 34800 1 150 . 1 . 1 14 14 GLU CG C 13 36.943 0.010 . 1 . . . . A 13 GLU CG . 34800 1 151 . 1 . 1 14 14 GLU N N 15 118.921 0.000 . 1 . . . . A 13 GLU N . 34800 1 152 . 1 . 1 15 15 GLY H H 1 8.032 0.003 . 1 . . . . A 14 GLY H . 34800 1 153 . 1 . 1 15 15 GLY HA2 H 1 3.973 0.002 . 1 . . . . A 14 GLY HA2 . 34800 1 154 . 1 . 1 15 15 GLY HA3 H 1 3.973 0.002 . 1 . . . . A 14 GLY HA2 . 34800 1 155 . 1 . 1 15 15 GLY CA C 13 47.281 0.000 . 1 . . . . A 14 GLY CA . 34800 1 156 . 1 . 1 15 15 GLY N N 15 106.627 0.000 . 1 . . . . A 14 GLY N . 34800 1 157 . 1 . 1 16 16 VAL H H 1 7.868 0.002 . 1 . . . . A 15 VAL H . 34800 1 158 . 1 . 1 16 16 VAL HA H 1 3.834 0.002 . 1 . . . . A 15 VAL HA . 34800 1 159 . 1 . 1 16 16 VAL HB H 1 2.302 0.000 . 1 . . . . A 15 VAL HB . 34800 1 160 . 1 . 1 16 16 VAL HG11 H 1 1.113 0.007 . 2 . . . . A 15 VAL HG11 . 34800 1 161 . 1 . 1 16 16 VAL HG12 H 1 1.113 0.007 . 2 . . . . A 15 VAL HG12 . 34800 1 162 . 1 . 1 16 16 VAL HG13 H 1 1.113 0.007 . 2 . . . . A 15 VAL HG13 . 34800 1 163 . 1 . 1 16 16 VAL HG21 H 1 1.012 0.006 . 2 . . . . A 15 VAL HG21 . 34800 1 164 . 1 . 1 16 16 VAL HG22 H 1 1.012 0.006 . 2 . . . . A 15 VAL HG22 . 34800 1 165 . 1 . 1 16 16 VAL HG23 H 1 1.012 0.006 . 2 . . . . A 15 VAL HG23 . 34800 1 166 . 1 . 1 16 16 VAL CA C 13 66.889 0.000 . 1 . . . . A 15 VAL CA . 34800 1 167 . 1 . 1 16 16 VAL CG1 C 13 22.213 0.000 . 2 . . . . A 15 VAL CG1 . 34800 1 168 . 1 . 1 16 16 VAL CG2 C 13 21.018 0.000 . 2 . . . . A 15 VAL CG2 . 34800 1 169 . 1 . 1 16 16 VAL N N 15 123.517 0.000 . 1 . . . . A 15 VAL N . 34800 1 170 . 1 . 1 17 17 VAL H H 1 8.026 0.001 . 1 . . . . A 16 VAL H . 34800 1 171 . 1 . 1 17 17 VAL HA H 1 3.698 0.001 . 1 . . . . A 16 VAL HA . 34800 1 172 . 1 . 1 17 17 VAL HB H 1 2.182 0.000 . 1 . . . . A 16 VAL HB . 34800 1 173 . 1 . 1 17 17 VAL HG11 H 1 1.014 0.005 . 2 . . . . A 16 VAL HG11 . 34800 1 174 . 1 . 1 17 17 VAL HG12 H 1 1.014 0.005 . 2 . . . . A 16 VAL HG12 . 34800 1 175 . 1 . 1 17 17 VAL HG13 H 1 1.014 0.005 . 2 . . . . A 16 VAL HG13 . 34800 1 176 . 1 . 1 17 17 VAL HG21 H 1 1.104 0.007 . 2 . . . . A 16 VAL HG21 . 34800 1 177 . 1 . 1 17 17 VAL HG22 H 1 1.104 0.007 . 2 . . . . A 16 VAL HG22 . 34800 1 178 . 1 . 1 17 17 VAL HG23 H 1 1.104 0.007 . 2 . . . . A 16 VAL HG23 . 34800 1 179 . 1 . 1 17 17 VAL CA C 13 66.971 0.000 . 1 . . . . A 16 VAL CA . 34800 1 180 . 1 . 1 17 17 VAL CG1 C 13 21.372 0.000 . 2 . . . . A 16 VAL CG1 . 34800 1 181 . 1 . 1 17 17 VAL CG2 C 13 22.614 0.000 . 2 . . . . A 16 VAL CG2 . 34800 1 182 . 1 . 1 18 18 ALA H H 1 8.155 0.001 . 1 . . . . A 17 ALA H . 34800 1 183 . 1 . 1 18 18 ALA HA H 1 4.190 0.011 . 1 . . . . A 17 ALA HA . 34800 1 184 . 1 . 1 18 18 ALA HB1 H 1 1.554 0.005 . 1 . . . . A 17 ALA HB1 . 34800 1 185 . 1 . 1 18 18 ALA HB2 H 1 1.554 0.005 . 1 . . . . A 17 ALA HB2 . 34800 1 186 . 1 . 1 18 18 ALA HB3 H 1 1.554 0.005 . 1 . . . . A 17 ALA HB3 . 34800 1 187 . 1 . 1 18 18 ALA CA C 13 55.565 0.000 . 1 . . . . A 17 ALA CA . 34800 1 188 . 1 . 1 18 18 ALA CB C 13 18.585 0.000 . 1 . . . . A 17 ALA CB . 34800 1 189 . 1 . 1 18 18 ALA N N 15 121.972 0.000 . 1 . . . . A 17 ALA N . 34800 1 190 . 1 . 1 19 19 ALA H H 1 7.966 0.002 . 1 . . . . A 18 ALA H . 34800 1 191 . 1 . 1 19 19 ALA HA H 1 4.170 0.002 . 1 . . . . A 18 ALA HA . 34800 1 192 . 1 . 1 19 19 ALA HB1 H 1 1.575 0.009 . 1 . . . . A 18 ALA HB1 . 34800 1 193 . 1 . 1 19 19 ALA HB2 H 1 1.575 0.009 . 1 . . . . A 18 ALA HB2 . 34800 1 194 . 1 . 1 19 19 ALA HB3 H 1 1.575 0.009 . 1 . . . . A 18 ALA HB3 . 34800 1 195 . 1 . 1 19 19 ALA CA C 13 55.602 0.000 . 1 . . . . A 18 ALA CA . 34800 1 196 . 1 . 1 19 19 ALA CB C 13 18.302 0.000 . 1 . . . . A 18 ALA CB . 34800 1 197 . 1 . 1 19 19 ALA N N 15 121.136 0.000 . 1 . . . . A 18 ALA N . 34800 1 198 . 1 . 1 20 20 ALA H H 1 8.456 0.004 . 1 . . . . A 19 ALA H . 34800 1 199 . 1 . 1 20 20 ALA HA H 1 4.138 0.006 . 1 . . . . A 19 ALA HA . 34800 1 200 . 1 . 1 20 20 ALA HB1 H 1 1.591 0.008 . 1 . . . . A 19 ALA HB1 . 34800 1 201 . 1 . 1 20 20 ALA HB2 H 1 1.591 0.008 . 1 . . . . A 19 ALA HB2 . 34800 1 202 . 1 . 1 20 20 ALA HB3 H 1 1.591 0.008 . 1 . . . . A 19 ALA HB3 . 34800 1 203 . 1 . 1 20 20 ALA CA C 13 55.514 0.000 . 1 . . . . A 19 ALA CA . 34800 1 204 . 1 . 1 20 20 ALA CB C 13 18.266 0.000 . 1 . . . . A 19 ALA CB . 34800 1 205 . 1 . 1 20 20 ALA N N 15 123.652 0.000 . 1 . . . . A 19 ALA N . 34800 1 206 . 1 . 1 21 21 GLU H H 1 8.427 0.002 . 1 . . . . A 20 GLU H . 34800 1 207 . 1 . 1 21 21 GLU HA H 1 4.127 0.000 . 1 . . . . A 20 GLU HA . 34800 1 208 . 1 . 1 21 21 GLU HB2 H 1 2.165 0.001 . 2 . . . . A 20 GLU HB2 . 34800 1 209 . 1 . 1 21 21 GLU HB3 H 1 2.218 0.009 . 2 . . . . A 20 GLU HB2 . 34800 1 210 . 1 . 1 21 21 GLU HG2 H 1 2.410 0.002 . 1 . . . . A 20 GLU HG2 . 34800 1 211 . 1 . 1 21 21 GLU HG3 H 1 2.410 0.002 . 1 . . . . A 20 GLU HG2 . 34800 1 212 . 1 . 1 21 21 GLU CA C 13 59.724 0.000 . 1 . . . . A 20 GLU CA . 34800 1 213 . 1 . 1 21 21 GLU CB C 13 30.072 0.010 . 1 . . . . A 20 GLU CB . 34800 1 214 . 1 . 1 21 21 GLU CG C 13 36.552 0.000 . 1 . . . . A 20 GLU CG . 34800 1 215 . 1 . 1 21 21 GLU N N 15 119.253 0.000 . 1 . . . . A 20 GLU N . 34800 1 216 . 1 . 1 22 22 LYS H H 1 8.115 0.001 . 1 . . . . A 21 LYS H . 34800 1 217 . 1 . 1 22 22 LYS HA H 1 4.178 0.002 . 1 . . . . A 21 LYS HA . 34800 1 218 . 1 . 1 22 22 LYS HB2 H 1 2.023 0.005 . 1 . . . . A 21 LYS HB2 . 34800 1 219 . 1 . 1 22 22 LYS HB3 H 1 2.023 0.005 . 1 . . . . A 21 LYS HB2 . 34800 1 220 . 1 . 1 22 22 LYS HG2 H 1 1.619 0.006 . 1 . . . . A 21 LYS HG2 . 34800 1 221 . 1 . 1 22 22 LYS HG3 H 1 1.619 0.006 . 1 . . . . A 21 LYS HG2 . 34800 1 222 . 1 . 1 22 22 LYS HD2 H 1 1.743 0.003 . 1 . . . . A 21 LYS HD2 . 34800 1 223 . 1 . 1 22 22 LYS HD3 H 1 1.743 0.003 . 1 . . . . A 21 LYS HD2 . 34800 1 224 . 1 . 1 22 22 LYS HE2 H 1 3.018 0.000 . 1 . . . . A 21 LYS HE2 . 34800 1 225 . 1 . 1 22 22 LYS HE3 H 1 3.018 0.000 . 1 . . . . A 21 LYS HE2 . 34800 1 226 . 1 . 1 22 22 LYS CA C 13 59.246 0.000 . 1 . . . . A 21 LYS CA . 34800 1 227 . 1 . 1 22 22 LYS CB C 13 32.814 0.000 . 1 . . . . A 21 LYS CB . 34800 1 228 . 1 . 1 22 22 LYS CG C 13 25.547 0.000 . 1 . . . . A 21 LYS CG . 34800 1 229 . 1 . 1 22 22 LYS CD C 13 29.170 0.000 . 1 . . . . A 21 LYS CD . 34800 1 230 . 1 . 1 23 23 THR H H 1 7.976 0.001 . 1 . . . . A 22 THR H . 34800 1 231 . 1 . 1 23 23 THR HA H 1 4.170 0.006 . 1 . . . . A 22 THR HA . 34800 1 232 . 1 . 1 23 23 THR HB H 1 4.415 0.006 . 1 . . . . A 22 THR HB . 34800 1 233 . 1 . 1 23 23 THR HG21 H 1 1.333 0.004 . 1 . . . . A 22 THR HG21 . 34800 1 234 . 1 . 1 23 23 THR HG22 H 1 1.333 0.004 . 1 . . . . A 22 THR HG22 . 34800 1 235 . 1 . 1 23 23 THR HG23 H 1 1.333 0.004 . 1 . . . . A 22 THR HG23 . 34800 1 236 . 1 . 1 23 23 THR CA C 13 65.232 0.000 . 1 . . . . A 22 THR CA . 34800 1 237 . 1 . 1 23 23 THR CB C 13 69.911 0.000 . 1 . . . . A 22 THR CB . 34800 1 238 . 1 . 1 23 23 THR CG2 C 13 21.582 0.000 . 1 . . . . A 22 THR CG2 . 34800 1 239 . 1 . 1 23 23 THR N N 15 113.154 0.000 . 1 . . . . A 22 THR N . 34800 1 240 . 1 . 1 24 24 LYS H H 1 7.846 0.004 . 1 . . . . A 23 LYS H . 34800 1 241 . 1 . 1 24 24 LYS HA H 1 4.220 0.003 . 1 . . . . A 23 LYS HA . 34800 1 242 . 1 . 1 24 24 LYS HB2 H 1 1.985 0.003 . 1 . . . . A 23 LYS HB2 . 34800 1 243 . 1 . 1 24 24 LYS HB3 H 1 1.985 0.003 . 1 . . . . A 23 LYS HB2 . 34800 1 244 . 1 . 1 24 24 LYS HG2 H 1 1.592 0.003 . 2 . . . . A 23 LYS HG2 . 34800 1 245 . 1 . 1 24 24 LYS HG3 H 1 1.511 0.000 . 2 . . . . A 23 LYS HG2 . 34800 1 246 . 1 . 1 24 24 LYS HD2 H 1 1.757 0.009 . 1 . . . . A 23 LYS HD2 . 34800 1 247 . 1 . 1 24 24 LYS HD3 H 1 1.757 0.009 . 1 . . . . A 23 LYS HD2 . 34800 1 248 . 1 . 1 24 24 LYS HE2 H 1 3.005 0.008 . 1 . . . . A 23 LYS HE2 . 34800 1 249 . 1 . 1 24 24 LYS HE3 H 1 3.005 0.008 . 1 . . . . A 23 LYS HE2 . 34800 1 250 . 1 . 1 24 24 LYS CA C 13 58.490 0.000 . 1 . . . . A 23 LYS CA . 34800 1 251 . 1 . 1 24 24 LYS CB C 13 33.301 0.000 . 1 . . . . A 23 LYS CB . 34800 1 252 . 1 . 1 24 24 LYS CG C 13 25.367 0.000 . 1 . . . . A 23 LYS CG . 34800 1 253 . 1 . 1 24 24 LYS CD C 13 29.814 0.000 . 1 . . . . A 23 LYS CD . 34800 1 254 . 1 . 1 24 24 LYS CE C 13 42.650 0.000 . 1 . . . . A 23 LYS CE . 34800 1 255 . 1 . 1 24 24 LYS N N 15 122.414 0.000 . 1 . . . . A 23 LYS N . 34800 1 256 . 1 . 1 25 25 GLN H H 1 8.025 0.001 . 1 . . . . A 24 GLN H . 34800 1 257 . 1 . 1 25 25 GLN HA H 1 4.319 0.004 . 1 . . . . A 24 GLN HA . 34800 1 258 . 1 . 1 25 25 GLN HB2 H 1 2.126 0.004 . 2 . . . . A 24 GLN HB2 . 34800 1 259 . 1 . 1 25 25 GLN HB3 H 1 2.259 0.007 . 2 . . . . A 24 GLN HB2 . 34800 1 260 . 1 . 1 25 25 GLN HG2 H 1 2.537 0.005 . 2 . . . . A 24 GLN HG2 . 34800 1 261 . 1 . 1 25 25 GLN HG3 H 1 2.473 0.000 . 2 . . . . A 24 GLN HG2 . 34800 1 262 . 1 . 1 25 25 GLN HE21 H 1 7.506 0.000 . 1 . . . . A 24 GLN HE21 . 34800 1 263 . 1 . 1 25 25 GLN HE22 H 1 6.675 0.000 . 1 . . . . A 24 GLN HE22 . 34800 1 264 . 1 . 1 25 25 GLN CA C 13 57.098 0.000 . 1 . . . . A 24 GLN CA . 34800 1 265 . 1 . 1 25 25 GLN CB C 13 29.598 0.085 . 1 . . . . A 24 GLN CB . 34800 1 266 . 1 . 1 25 25 GLN CG C 13 34.466 0.016 . 1 . . . . A 24 GLN CG . 34800 1 267 . 1 . 1 25 25 GLN NE2 N 15 111.362 0.010 . 1 . . . . A 24 GLN NE2 . 34800 1 268 . 1 . 1 26 26 GLY H H 1 8.101 0.002 . 1 . . . . A 25 GLY H . 34800 1 269 . 1 . 1 26 26 GLY HA2 H 1 3.967 0.002 . 1 . . . . A 25 GLY HA2 . 34800 1 270 . 1 . 1 26 26 GLY HA3 H 1 3.967 0.002 . 1 . . . . A 25 GLY HA2 . 34800 1 271 . 1 . 1 26 26 GLY CA C 13 45.569 0.000 . 1 . . . . A 25 GLY CA . 34800 1 272 . 1 . 1 26 26 GLY N N 15 109.428 0.000 . 1 . . . . A 25 GLY N . 34800 1 273 . 1 . 1 27 27 NH2 N N 15 106.730 0.000 . 1 . . . . A 26 NH2 N . 34800 1 274 . 1 . 1 27 27 NH2 HN1 H 1 6.993 0.000 . 1 . . . . A 26 NH2 HN1 . 34800 1 275 . 1 . 1 27 27 NH2 HN2 H 1 7.397 0.000 . 1 . . . . A 26 NH2 HN2 . 34800 1 stop_ save_