################################### # 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 36513 _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 $chemical_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' 1 $sample_1 isotropic 36513 1 2 '2D 1H-13C HSQC' 1 $sample_1 isotropic 36513 1 3 '3D HNCACB' 1 $sample_1 isotropic 36513 1 4 '3D CBCA(CO)NH' 1 $sample_1 isotropic 36513 1 5 '3D C(CO)NH' 1 $sample_1 isotropic 36513 1 6 '3D HNHA' 1 $sample_1 isotropic 36513 1 7 '3D HCCH-TOCSY' 1 $sample_1 isotropic 36513 1 8 '3D HBHANH' 1 $sample_1 isotropic 36513 1 9 '3D H(CCO)NH' 1 $sample_1 isotropic 36513 1 10 '3D 1H-15N NOESY' 1 $sample_1 isotropic 36513 1 11 '3D 1H-13C NOESY' 1 $sample_1 isotropic 36513 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 2 2 ALA HA H 1 4.206 0.000 . 1 . . . . A 586 ALA HA . 36513 1 2 . 1 . 1 2 2 ALA HB1 H 1 1.419 0.000 . 1 . . . . A 586 ALA HB1 . 36513 1 3 . 1 . 1 2 2 ALA HB2 H 1 1.419 0.000 . 1 . . . . A 586 ALA HB2 . 36513 1 4 . 1 . 1 2 2 ALA HB3 H 1 1.419 0.000 . 1 . . . . A 586 ALA HB3 . 36513 1 5 . 1 . 1 2 2 ALA CA C 13 53.753 0.044 . 1 . . . . A 586 ALA CA . 36513 1 6 . 1 . 1 2 2 ALA CB C 13 17.664 0.043 . 1 . . . . A 586 ALA CB . 36513 1 7 . 1 . 1 3 3 GLN H H 1 8.639 0.003 . 1 . . . . A 587 GLN H . 36513 1 8 . 1 . 1 3 3 GLN HA H 1 4.130 0.005 . 1 . . . . A 587 GLN HA . 36513 1 9 . 1 . 1 3 3 GLN HB2 H 1 2.075 0.009 . 2 . . . . A 587 GLN HB2 . 36513 1 10 . 1 . 1 3 3 GLN HB3 H 1 1.941 0.007 . 2 . . . . A 587 GLN HB3 . 36513 1 11 . 1 . 1 3 3 GLN HG2 H 1 2.352 0.007 . 1 . . . . A 587 GLN HG2 . 36513 1 12 . 1 . 1 3 3 GLN HE21 H 1 6.868 0.002 . 1 . . . . A 587 GLN HE21 . 36513 1 13 . 1 . 1 3 3 GLN HE22 H 1 7.764 0.001 . 1 . . . . A 587 GLN HE22 . 36513 1 14 . 1 . 1 3 3 GLN CA C 13 57.655 0.030 . 1 . . . . A 587 GLN CA . 36513 1 15 . 1 . 1 3 3 GLN CB C 13 27.667 0.040 . 1 . . . . A 587 GLN CB . 36513 1 16 . 1 . 1 3 3 GLN CG C 13 32.824 0.042 . 1 . . . . A 587 GLN CG . 36513 1 17 . 1 . 1 3 3 GLN N N 15 119.397 0.018 . 1 . . . . A 587 GLN N . 36513 1 18 . 1 . 1 3 3 GLN NE2 N 15 112.513 0.205 . 1 . . . . A 587 GLN NE2 . 36513 1 19 . 1 . 1 4 4 GLU H H 1 7.993 0.002 . 1 . . . . A 588 GLU H . 36513 1 20 . 1 . 1 4 4 GLU HA H 1 4.088 0.001 . 1 . . . . A 588 GLU HA . 36513 1 21 . 1 . 1 4 4 GLU HB2 H 1 2.050 0.000 . 1 . . . . A 588 GLU HB2 . 36513 1 22 . 1 . 1 4 4 GLU HG2 H 1 2.269 0.000 . 1 . . . . A 588 GLU HG2 . 36513 1 23 . 1 . 1 4 4 GLU CA C 13 57.959 0.005 . 1 . . . . A 588 GLU CA . 36513 1 24 . 1 . 1 4 4 GLU CB C 13 29.005 0.002 . 1 . . . . A 588 GLU CB . 36513 1 25 . 1 . 1 4 4 GLU CG C 13 36.196 0.000 . 1 . . . . A 588 GLU CG . 36513 1 26 . 1 . 1 4 4 GLU N N 15 119.947 0.019 . 1 . . . . A 588 GLU N . 36513 1 27 . 1 . 1 5 5 GLU H H 1 8.125 0.003 . 1 . . . . A 589 GLU H . 36513 1 28 . 1 . 1 5 5 GLU HA H 1 4.095 0.005 . 1 . . . . A 589 GLU HA . 36513 1 29 . 1 . 1 5 5 GLU HB2 H 1 2.048 0.003 . 1 . . . . A 589 GLU HB2 . 36513 1 30 . 1 . 1 5 5 GLU HG2 H 1 2.278 0.003 . 2 . . . . A 589 GLU HG2 . 36513 1 31 . 1 . 1 5 5 GLU HG3 H 1 2.374 0.000 . 2 . . . . A 589 GLU HG3 . 36513 1 32 . 1 . 1 5 5 GLU CA C 13 58.025 0.053 . 1 . . . . A 589 GLU CA . 36513 1 33 . 1 . 1 5 5 GLU CB C 13 28.803 0.025 . 1 . . . . A 589 GLU CB . 36513 1 34 . 1 . 1 5 5 GLU CG C 13 35.868 0.051 . 1 . . . . A 589 GLU CG . 36513 1 35 . 1 . 1 5 5 GLU N N 15 120.388 0.026 . 1 . . . . A 589 GLU N . 36513 1 36 . 1 . 1 6 6 ALA H H 1 8.185 0.002 . 1 . . . . A 590 ALA H . 36513 1 37 . 1 . 1 6 6 ALA HA H 1 4.208 0.014 . 1 . . . . A 590 ALA HA . 36513 1 38 . 1 . 1 6 6 ALA HB1 H 1 1.438 0.001 . 1 . . . . A 590 ALA HB1 . 36513 1 39 . 1 . 1 6 6 ALA HB2 H 1 1.438 0.001 . 1 . . . . A 590 ALA HB2 . 36513 1 40 . 1 . 1 6 6 ALA HB3 H 1 1.438 0.001 . 1 . . . . A 590 ALA HB3 . 36513 1 41 . 1 . 1 6 6 ALA CA C 13 53.848 0.101 . 1 . . . . A 590 ALA CA . 36513 1 42 . 1 . 1 6 6 ALA CB C 13 17.568 0.061 . 1 . . . . A 590 ALA CB . 36513 1 43 . 1 . 1 6 6 ALA N N 15 123.663 0.028 . 1 . . . . A 590 ALA N . 36513 1 44 . 1 . 1 7 7 GLU H H 1 8.240 0.003 . 1 . . . . A 591 GLU H . 36513 1 45 . 1 . 1 7 7 GLU HA H 1 4.061 0.002 . 1 . . . . A 591 GLU HA . 36513 1 46 . 1 . 1 7 7 GLU HB2 H 1 2.036 0.000 . 1 . . . . A 591 GLU HB2 . 36513 1 47 . 1 . 1 7 7 GLU HG2 H 1 2.240 0.001 . 2 . . . . A 591 GLU HG2 . 36513 1 48 . 1 . 1 7 7 GLU HG3 H 1 2.443 0.002 . 2 . . . . A 591 GLU HG3 . 36513 1 49 . 1 . 1 7 7 GLU CA C 13 58.089 0.001 . 1 . . . . A 591 GLU CA . 36513 1 50 . 1 . 1 7 7 GLU CB C 13 28.787 0.001 . 1 . . . . A 591 GLU CB . 36513 1 51 . 1 . 1 7 7 GLU CG C 13 35.964 0.005 . 1 . . . . A 591 GLU CG . 36513 1 52 . 1 . 1 7 7 GLU N N 15 119.402 0.015 . 1 . . . . A 591 GLU N . 36513 1 53 . 1 . 1 8 8 ALA H H 1 8.077 0.002 . 1 . . . . A 592 ALA H . 36513 1 54 . 1 . 1 8 8 ALA HA H 1 4.108 0.012 . 1 . . . . A 592 ALA HA . 36513 1 55 . 1 . 1 8 8 ALA HB1 H 1 1.477 0.000 . 1 . . . . A 592 ALA HB1 . 36513 1 56 . 1 . 1 8 8 ALA HB2 H 1 1.477 0.000 . 1 . . . . A 592 ALA HB2 . 36513 1 57 . 1 . 1 8 8 ALA HB3 H 1 1.477 0.000 . 1 . . . . A 592 ALA HB3 . 36513 1 58 . 1 . 1 8 8 ALA CA C 13 53.999 0.064 . 1 . . . . A 592 ALA CA . 36513 1 59 . 1 . 1 8 8 ALA CB C 13 17.454 0.032 . 1 . . . . A 592 ALA CB . 36513 1 60 . 1 . 1 8 8 ALA N N 15 122.559 0.027 . 1 . . . . A 592 ALA N . 36513 1 61 . 1 . 1 9 9 GLU H H 1 8.052 0.002 . 1 . . . . A 593 GLU H . 36513 1 62 . 1 . 1 9 9 GLU HA H 1 4.250 0.008 . 1 . . . . A 593 GLU HA . 36513 1 63 . 1 . 1 9 9 GLU HB2 H 1 2.058 0.000 . 1 . . . . A 593 GLU HB2 . 36513 1 64 . 1 . 1 9 9 GLU HG2 H 1 2.304 0.000 . 1 . . . . A 593 GLU HG2 . 36513 1 65 . 1 . 1 9 9 GLU CA C 13 57.749 0.029 . 1 . . . . A 593 GLU CA . 36513 1 66 . 1 . 1 9 9 GLU CB C 13 28.549 0.011 . 1 . . . . A 593 GLU CB . 36513 1 67 . 1 . 1 9 9 GLU CG C 13 34.733 0.052 . 1 . . . . A 593 GLU CG . 36513 1 68 . 1 . 1 9 9 GLU N N 15 120.228 0.018 . 1 . . . . A 593 GLU N . 36513 1 69 . 1 . 1 10 10 GLU H H 1 8.093 0.003 . 1 . . . . A 594 GLU H . 36513 1 70 . 1 . 1 10 10 GLU HA H 1 4.061 0.006 . 1 . . . . A 594 GLU HA . 36513 1 71 . 1 . 1 10 10 GLU HB2 H 1 2.062 0.005 . 1 . . . . A 594 GLU HB2 . 36513 1 72 . 1 . 1 10 10 GLU HG2 H 1 2.363 0.001 . 1 . . . . A 594 GLU HG2 . 36513 1 73 . 1 . 1 10 10 GLU CA C 13 58.234 0.106 . 1 . . . . A 594 GLU CA . 36513 1 74 . 1 . 1 10 10 GLU CB C 13 28.763 0.033 . 1 . . . . A 594 GLU CB . 36513 1 75 . 1 . 1 10 10 GLU CG C 13 35.507 0.083 . 1 . . . . A 594 GLU CG . 36513 1 76 . 1 . 1 10 10 GLU N N 15 120.071 0.046 . 1 . . . . A 594 GLU N . 36513 1 77 . 1 . 1 11 11 ARG H H 1 8.044 0.001 . 1 . . . . A 595 ARG H . 36513 1 78 . 1 . 1 11 11 ARG HA H 1 4.098 0.000 . 1 . . . . A 595 ARG HA . 36513 1 79 . 1 . 1 11 11 ARG HB2 H 1 1.890 0.007 . 1 . . . . A 595 ARG HB2 . 36513 1 80 . 1 . 1 11 11 ARG HG2 H 1 1.546 0.001 . 1 . . . . A 595 ARG HG2 . 36513 1 81 . 1 . 1 11 11 ARG HD2 H 1 3.207 0.001 . 1 . . . . A 595 ARG HD2 . 36513 1 82 . 1 . 1 11 11 ARG HE H 1 7.411 0.001 . 1 . . . . A 595 ARG HE . 36513 1 83 . 1 . 1 11 11 ARG CA C 13 58.027 0.055 . 1 . . . . A 595 ARG CA . 36513 1 84 . 1 . 1 11 11 ARG CB C 13 29.299 0.055 . 1 . . . . A 595 ARG CB . 36513 1 85 . 1 . 1 11 11 ARG CG C 13 26.624 0.073 . 1 . . . . A 595 ARG CG . 36513 1 86 . 1 . 1 11 11 ARG CD C 13 42.635 0.021 . 1 . . . . A 595 ARG CD . 36513 1 87 . 1 . 1 11 11 ARG N N 15 119.635 0.060 . 1 . . . . A 595 ARG N . 36513 1 88 . 1 . 1 11 11 ARG NE N 15 84.182 0.006 . 1 . . . . A 595 ARG NE . 36513 1 89 . 1 . 1 12 12 ARG H H 1 8.086 0.001 . 1 . . . . A 596 ARG H . 36513 1 90 . 1 . 1 12 12 ARG HA H 1 4.102 0.015 . 1 . . . . A 596 ARG HA . 36513 1 91 . 1 . 1 12 12 ARG HB2 H 1 1.896 0.000 . 1 . . . . A 596 ARG HB2 . 36513 1 92 . 1 . 1 12 12 ARG HG2 H 1 1.717 0.001 . 1 . . . . A 596 ARG HG2 . 36513 1 93 . 1 . 1 12 12 ARG HD2 H 1 3.131 0.001 . 1 . . . . A 596 ARG HD2 . 36513 1 94 . 1 . 1 12 12 ARG HE H 1 7.538 0.001 . 1 . . . . A 596 ARG HE . 36513 1 95 . 1 . 1 12 12 ARG CA C 13 58.175 0.059 . 1 . . . . A 596 ARG CA . 36513 1 96 . 1 . 1 12 12 ARG CB C 13 29.318 0.052 . 1 . . . . A 596 ARG CB . 36513 1 97 . 1 . 1 12 12 ARG CG C 13 26.678 0.122 . 1 . . . . A 596 ARG CG . 36513 1 98 . 1 . 1 12 12 ARG CD C 13 42.643 0.101 . 1 . . . . A 596 ARG CD . 36513 1 99 . 1 . 1 12 12 ARG N N 15 120.634 0.015 . 1 . . . . A 596 ARG N . 36513 1 100 . 1 . 1 12 12 ARG NE N 15 84.222 0.003 . 1 . . . . A 596 ARG NE . 36513 1 101 . 1 . 1 13 13 LEU H H 1 8.198 0.002 . 1 . . . . A 597 LEU H . 36513 1 102 . 1 . 1 13 13 LEU HA H 1 4.081 0.006 . 1 . . . . A 597 LEU HA . 36513 1 103 . 1 . 1 13 13 LEU HB2 H 1 1.825 0.001 . 2 . . . . A 597 LEU HB2 . 36513 1 104 . 1 . 1 13 13 LEU HB3 H 1 1.580 0.002 . 2 . . . . A 597 LEU HB3 . 36513 1 105 . 1 . 1 13 13 LEU HD11 H 1 0.905 0.001 . 2 . . . . A 597 LEU HD11 . 36513 1 106 . 1 . 1 13 13 LEU HD12 H 1 0.905 0.001 . 2 . . . . A 597 LEU HD12 . 36513 1 107 . 1 . 1 13 13 LEU HD13 H 1 0.905 0.001 . 2 . . . . A 597 LEU HD13 . 36513 1 108 . 1 . 1 13 13 LEU HD21 H 1 0.839 0.000 . 2 . . . . A 597 LEU HD21 . 36513 1 109 . 1 . 1 13 13 LEU HD22 H 1 0.839 0.000 . 2 . . . . A 597 LEU HD22 . 36513 1 110 . 1 . 1 13 13 LEU HD23 H 1 0.839 0.000 . 2 . . . . A 597 LEU HD23 . 36513 1 111 . 1 . 1 13 13 LEU CA C 13 56.910 0.156 . 1 . . . . A 597 LEU CA . 36513 1 112 . 1 . 1 13 13 LEU CB C 13 40.916 0.032 . 1 . . . . A 597 LEU CB . 36513 1 113 . 1 . 1 13 13 LEU CG C 13 26.233 0.033 . 1 . . . . A 597 LEU CG . 36513 1 114 . 1 . 1 13 13 LEU CD1 C 13 24.615 0.162 . 2 . . . . A 597 LEU CD1 . 36513 1 115 . 1 . 1 13 13 LEU CD2 C 13 22.717 0.042 . 2 . . . . A 597 LEU CD2 . 36513 1 116 . 1 . 1 13 13 LEU N N 15 120.296 0.064 . 1 . . . . A 597 LEU N . 36513 1 117 . 1 . 1 14 14 GLN H H 1 8.107 0.002 . 1 . . . . A 598 GLN H . 36513 1 118 . 1 . 1 14 14 GLN HA H 1 4.089 0.003 . 1 . . . . A 598 GLN HA . 36513 1 119 . 1 . 1 14 14 GLN HB2 H 1 2.162 0.001 . 1 . . . . A 598 GLN HB2 . 36513 1 120 . 1 . 1 14 14 GLN HG2 H 1 2.507 0.001 . 2 . . . . A 598 GLN HG2 . 36513 1 121 . 1 . 1 14 14 GLN HG3 H 1 2.379 0.000 . 2 . . . . A 598 GLN HG3 . 36513 1 122 . 1 . 1 14 14 GLN HE21 H 1 6.801 0.001 . 1 . . . . A 598 GLN HE21 . 36513 1 123 . 1 . 1 14 14 GLN HE22 H 1 7.681 0.001 . 1 . . . . A 598 GLN HE22 . 36513 1 124 . 1 . 1 14 14 GLN CA C 13 57.867 0.002 . 1 . . . . A 598 GLN CA . 36513 1 125 . 1 . 1 14 14 GLN CB C 13 27.659 0.063 . 1 . . . . A 598 GLN CB . 36513 1 126 . 1 . 1 14 14 GLN CG C 13 33.061 0.075 . 1 . . . . A 598 GLN CG . 36513 1 127 . 1 . 1 14 14 GLN N N 15 120.225 0.012 . 1 . . . . A 598 GLN N . 36513 1 128 . 1 . 1 14 14 GLN NE2 N 15 111.724 0.188 . 1 . . . . A 598 GLN NE2 . 36513 1 129 . 1 . 1 15 15 GLU H H 1 8.436 0.004 . 1 . . . . A 599 GLU H . 36513 1 130 . 1 . 1 15 15 GLU HA H 1 4.058 0.003 . 1 . . . . A 599 GLU HA . 36513 1 131 . 1 . 1 15 15 GLU HB2 H 1 1.991 0.000 . 2 . . . . A 599 GLU HB2 . 36513 1 132 . 1 . 1 15 15 GLU HB3 H 1 2.172 0.000 . 2 . . . . A 599 GLU HB3 . 36513 1 133 . 1 . 1 15 15 GLU HG2 H 1 2.481 0.002 . 1 . . . . A 599 GLU HG2 . 36513 1 134 . 1 . 1 15 15 GLU CA C 13 58.303 0.001 . 1 . . . . A 599 GLU CA . 36513 1 135 . 1 . 1 15 15 GLU CB C 13 28.577 0.070 . 1 . . . . A 599 GLU CB . 36513 1 136 . 1 . 1 15 15 GLU CG C 13 35.751 0.000 . 1 . . . . A 599 GLU CG . 36513 1 137 . 1 . 1 15 15 GLU N N 15 119.742 0.026 . 1 . . . . A 599 GLU N . 36513 1 138 . 1 . 1 16 16 GLN H H 1 8.197 0.001 . 1 . . . . A 600 GLN H . 36513 1 139 . 1 . 1 16 16 GLN HA H 1 4.040 0.009 . 1 . . . . A 600 GLN HA . 36513 1 140 . 1 . 1 16 16 GLN HB2 H 1 2.160 0.006 . 1 . . . . A 600 GLN HB2 . 36513 1 141 . 1 . 1 16 16 GLN HG2 H 1 2.321 0.000 . 1 . . . . A 600 GLN HG2 . 36513 1 142 . 1 . 1 16 16 GLN HE21 H 1 6.731 0.001 . 1 . . . . A 600 GLN HE21 . 36513 1 143 . 1 . 1 16 16 GLN HE22 H 1 7.750 0.000 . 1 . . . . A 600 GLN HE22 . 36513 1 144 . 1 . 1 16 16 GLN CA C 13 58.252 0.022 . 1 . . . . A 600 GLN CA . 36513 1 145 . 1 . 1 16 16 GLN CB C 13 27.824 0.033 . 1 . . . . A 600 GLN CB . 36513 1 146 . 1 . 1 16 16 GLN CG C 13 33.233 0.067 . 1 . . . . A 600 GLN CG . 36513 1 147 . 1 . 1 16 16 GLN N N 15 119.664 0.026 . 1 . . . . A 600 GLN N . 36513 1 148 . 1 . 1 16 16 GLN NE2 N 15 110.397 0.220 . 1 . . . . A 600 GLN NE2 . 36513 1 149 . 1 . 1 17 17 GLU H H 1 8.160 0.001 . 1 . . . . A 601 GLU H . 36513 1 150 . 1 . 1 17 17 GLU HA H 1 4.079 0.009 . 1 . . . . A 601 GLU HA . 36513 1 151 . 1 . 1 17 17 GLU HB2 H 1 2.099 0.000 . 1 . . . . A 601 GLU HB2 . 36513 1 152 . 1 . 1 17 17 GLU HG2 H 1 2.381 0.001 . 1 . . . . A 601 GLU HG2 . 36513 1 153 . 1 . 1 17 17 GLU CA C 13 58.416 0.002 . 1 . . . . A 601 GLU CA . 36513 1 154 . 1 . 1 17 17 GLU CB C 13 28.749 0.000 . 1 . . . . A 601 GLU CB . 36513 1 155 . 1 . 1 17 17 GLU CG C 13 35.665 0.009 . 1 . . . . A 601 GLU CG . 36513 1 156 . 1 . 1 17 17 GLU N N 15 120.249 0.007 . 1 . . . . A 601 GLU N . 36513 1 157 . 1 . 1 18 18 GLU H H 1 8.262 0.002 . 1 . . . . A 602 GLU H . 36513 1 158 . 1 . 1 18 18 GLU HA H 1 4.085 0.000 . 1 . . . . A 602 GLU HA . 36513 1 159 . 1 . 1 18 18 GLU HB2 H 1 2.075 0.000 . 1 . . . . A 602 GLU HB2 . 36513 1 160 . 1 . 1 18 18 GLU HG2 H 1 2.279 0.001 . 2 . . . . A 602 GLU HG2 . 36513 1 161 . 1 . 1 18 18 GLU HG3 H 1 2.448 0.000 . 2 . . . . A 602 GLU HG3 . 36513 1 162 . 1 . 1 18 18 GLU CA C 13 58.400 0.000 . 1 . . . . A 602 GLU CA . 36513 1 163 . 1 . 1 18 18 GLU CB C 13 28.795 0.000 . 1 . . . . A 602 GLU CB . 36513 1 164 . 1 . 1 18 18 GLU CG C 13 35.694 0.003 . 1 . . . . A 602 GLU CG . 36513 1 165 . 1 . 1 18 18 GLU N N 15 119.324 0.049 . 1 . . . . A 602 GLU N . 36513 1 166 . 1 . 1 19 19 LEU H H 1 8.178 0.004 . 1 . . . . A 603 LEU H . 36513 1 167 . 1 . 1 19 19 LEU HA H 1 4.187 0.027 . 1 . . . . A 603 LEU HA . 36513 1 168 . 1 . 1 19 19 LEU HB2 H 1 1.771 0.004 . 2 . . . . A 603 LEU HB2 . 36513 1 169 . 1 . 1 19 19 LEU HB3 H 1 1.902 0.003 . 2 . . . . A 603 LEU HB3 . 36513 1 170 . 1 . 1 19 19 LEU HG H 1 1.711 0.002 . 1 . . . . A 603 LEU HG . 36513 1 171 . 1 . 1 19 19 LEU HD11 H 1 0.929 0.003 . 2 . . . . A 603 LEU HD11 . 36513 1 172 . 1 . 1 19 19 LEU HD12 H 1 0.929 0.003 . 2 . . . . A 603 LEU HD12 . 36513 1 173 . 1 . 1 19 19 LEU HD13 H 1 0.929 0.003 . 2 . . . . A 603 LEU HD13 . 36513 1 174 . 1 . 1 19 19 LEU HD21 H 1 0.987 0.000 . 2 . . . . A 603 LEU HD21 . 36513 1 175 . 1 . 1 19 19 LEU HD22 H 1 0.987 0.000 . 2 . . . . A 603 LEU HD22 . 36513 1 176 . 1 . 1 19 19 LEU HD23 H 1 0.987 0.000 . 2 . . . . A 603 LEU HD23 . 36513 1 177 . 1 . 1 19 19 LEU CA C 13 57.612 0.155 . 1 . . . . A 603 LEU CA . 36513 1 178 . 1 . 1 19 19 LEU CB C 13 40.865 0.054 . 1 . . . . A 603 LEU CB . 36513 1 179 . 1 . 1 19 19 LEU CG C 13 26.543 0.116 . 1 . . . . A 603 LEU CG . 36513 1 180 . 1 . 1 19 19 LEU CD1 C 13 24.775 0.071 . 2 . . . . A 603 LEU CD1 . 36513 1 181 . 1 . 1 19 19 LEU CD2 C 13 23.274 0.193 . 2 . . . . A 603 LEU CD2 . 36513 1 182 . 1 . 1 19 19 LEU N N 15 121.877 0.101 . 1 . . . . A 603 LEU N . 36513 1 183 . 1 . 1 20 20 GLU H H 1 8.589 0.002 . 1 . . . . A 604 GLU H . 36513 1 184 . 1 . 1 20 20 GLU HA H 1 3.806 0.004 . 1 . . . . A 604 GLU HA . 36513 1 185 . 1 . 1 20 20 GLU HB2 H 1 2.165 0.000 . 1 . . . . A 604 GLU HB2 . 36513 1 186 . 1 . 1 20 20 GLU HG2 H 1 2.525 0.001 . 1 . . . . A 604 GLU HG2 . 36513 1 187 . 1 . 1 20 20 GLU CA C 13 59.564 0.017 . 1 . . . . A 604 GLU CA . 36513 1 188 . 1 . 1 20 20 GLU CB C 13 27.830 0.040 . 1 . . . . A 604 GLU CB . 36513 1 189 . 1 . 1 20 20 GLU CG C 13 34.758 0.033 . 1 . . . . A 604 GLU CG . 36513 1 190 . 1 . 1 20 20 GLU N N 15 118.818 0.040 . 1 . . . . A 604 GLU N . 36513 1 191 . 1 . 1 21 21 ASN H H 1 8.408 0.006 . 1 . . . . A 605 ASN H . 36513 1 192 . 1 . 1 21 21 ASN HA H 1 4.423 0.009 . 1 . . . . A 605 ASN HA . 36513 1 193 . 1 . 1 21 21 ASN HB2 H 1 2.960 0.000 . 2 . . . . A 605 ASN HB2 . 36513 1 194 . 1 . 1 21 21 ASN HB3 H 1 2.845 0.000 . 2 . . . . A 605 ASN HB3 . 36513 1 195 . 1 . 1 21 21 ASN HD21 H 1 7.101 0.001 . 1 . . . . A 605 ASN HD21 . 36513 1 196 . 1 . 1 21 21 ASN HD22 H 1 7.790 0.002 . 1 . . . . A 605 ASN HD22 . 36513 1 197 . 1 . 1 21 21 ASN CA C 13 55.504 0.062 . 1 . . . . A 605 ASN CA . 36513 1 198 . 1 . 1 21 21 ASN CB C 13 37.999 0.041 . 1 . . . . A 605 ASN CB . 36513 1 199 . 1 . 1 21 21 ASN N N 15 117.072 0.016 . 1 . . . . A 605 ASN N . 36513 1 200 . 1 . 1 21 21 ASN ND2 N 15 112.669 0.217 . 1 . . . . A 605 ASN ND2 . 36513 1 201 . 1 . 1 22 22 TYR H H 1 8.212 0.002 . 1 . . . . A 606 TYR H . 36513 1 202 . 1 . 1 22 22 TYR HA H 1 4.254 0.012 . 1 . . . . A 606 TYR HA . 36513 1 203 . 1 . 1 22 22 TYR HB2 H 1 3.245 0.006 . 1 . . . . A 606 TYR HB2 . 36513 1 204 . 1 . 1 22 22 TYR CA C 13 61.107 0.027 . 1 . . . . A 606 TYR CA . 36513 1 205 . 1 . 1 22 22 TYR CB C 13 38.035 0.023 . 1 . . . . A 606 TYR CB . 36513 1 206 . 1 . 1 22 22 TYR N N 15 121.677 0.014 . 1 . . . . A 606 TYR N . 36513 1 207 . 1 . 1 23 23 ILE H H 1 8.535 0.002 . 1 . . . . A 607 ILE H . 36513 1 208 . 1 . 1 23 23 ILE HA H 1 3.486 0.005 . 1 . . . . A 607 ILE HA . 36513 1 209 . 1 . 1 23 23 ILE HB H 1 2.001 0.000 . 1 . . . . A 607 ILE HB . 36513 1 210 . 1 . 1 23 23 ILE HG12 H 1 1.154 0.002 . 1 . . . . A 607 ILE HG12 . 36513 1 211 . 1 . 1 23 23 ILE HG21 H 1 0.880 0.000 . 1 . . . . A 607 ILE HG21 . 36513 1 212 . 1 . 1 23 23 ILE HG22 H 1 0.880 0.000 . 1 . . . . A 607 ILE HG22 . 36513 1 213 . 1 . 1 23 23 ILE HG23 H 1 0.880 0.000 . 1 . . . . A 607 ILE HG23 . 36513 1 214 . 1 . 1 23 23 ILE HD11 H 1 0.883 0.000 . 1 . . . . A 607 ILE HD11 . 36513 1 215 . 1 . 1 23 23 ILE HD12 H 1 0.883 0.000 . 1 . . . . A 607 ILE HD12 . 36513 1 216 . 1 . 1 23 23 ILE HD13 H 1 0.883 0.000 . 1 . . . . A 607 ILE HD13 . 36513 1 217 . 1 . 1 23 23 ILE CA C 13 64.656 0.018 . 1 . . . . A 607 ILE CA . 36513 1 218 . 1 . 1 23 23 ILE CB C 13 37.178 0.081 . 1 . . . . A 607 ILE CB . 36513 1 219 . 1 . 1 23 23 ILE CG1 C 13 28.715 0.041 . 1 . . . . A 607 ILE CG1 . 36513 1 220 . 1 . 1 23 23 ILE CG2 C 13 16.885 0.063 . 1 . . . . A 607 ILE CG2 . 36513 1 221 . 1 . 1 23 23 ILE CD1 C 13 12.919 0.062 . 1 . . . . A 607 ILE CD1 . 36513 1 222 . 1 . 1 23 23 ILE N N 15 119.027 0.029 . 1 . . . . A 607 ILE N . 36513 1 223 . 1 . 1 24 24 GLU H H 1 8.357 0.003 . 1 . . . . A 608 GLU H . 36513 1 224 . 1 . 1 24 24 GLU HA H 1 3.763 0.006 . 1 . . . . A 608 GLU HA . 36513 1 225 . 1 . 1 24 24 GLU HB2 H 1 1.772 0.002 . 2 . . . . A 608 GLU HB2 . 36513 1 226 . 1 . 1 24 24 GLU HB3 H 1 1.917 0.000 . 2 . . . . A 608 GLU HB3 . 36513 1 227 . 1 . 1 24 24 GLU HG2 H 1 2.221 0.000 . 1 . . . . A 608 GLU HG2 . 36513 1 228 . 1 . 1 24 24 GLU CA C 13 59.463 0.038 . 1 . . . . A 608 GLU CA . 36513 1 229 . 1 . 1 24 24 GLU CB C 13 29.071 0.041 . 1 . . . . A 608 GLU CB . 36513 1 230 . 1 . 1 24 24 GLU CG C 13 35.316 0.046 . 1 . . . . A 608 GLU CG . 36513 1 231 . 1 . 1 24 24 GLU N N 15 116.845 0.041 . 1 . . . . A 608 GLU N . 36513 1 232 . 1 . 1 25 25 HIS H H 1 8.159 0.003 . 1 . . . . A 609 HIS H . 36513 1 233 . 1 . 1 25 25 HIS HA H 1 4.641 0.006 . 1 . . . . A 609 HIS HA . 36513 1 234 . 1 . 1 25 25 HIS HB2 H 1 3.262 0.001 . 1 . . . . A 609 HIS HB2 . 36513 1 235 . 1 . 1 25 25 HIS CA C 13 56.985 0.071 . 1 . . . . A 609 HIS CA . 36513 1 236 . 1 . 1 25 25 HIS CB C 13 28.457 0.055 . 1 . . . . A 609 HIS CB . 36513 1 237 . 1 . 1 25 25 HIS N N 15 112.694 0.038 . 1 . . . . A 609 HIS N . 36513 1 238 . 1 . 1 26 26 VAL H H 1 8.028 0.002 . 1 . . . . A 610 VAL H . 36513 1 239 . 1 . 1 26 26 VAL HA H 1 3.808 0.006 . 1 . . . . A 610 VAL HA . 36513 1 240 . 1 . 1 26 26 VAL HB H 1 1.802 0.003 . 1 . . . . A 610 VAL HB . 36513 1 241 . 1 . 1 26 26 VAL HG11 H 1 0.778 0.000 . 2 . . . . A 610 VAL HG11 . 36513 1 242 . 1 . 1 26 26 VAL HG12 H 1 0.778 0.000 . 2 . . . . A 610 VAL HG12 . 36513 1 243 . 1 . 1 26 26 VAL HG13 H 1 0.778 0.000 . 2 . . . . A 610 VAL HG13 . 36513 1 244 . 1 . 1 26 26 VAL HG21 H 1 0.822 0.001 . 2 . . . . A 610 VAL HG21 . 36513 1 245 . 1 . 1 26 26 VAL HG22 H 1 0.822 0.001 . 2 . . . . A 610 VAL HG22 . 36513 1 246 . 1 . 1 26 26 VAL HG23 H 1 0.822 0.001 . 2 . . . . A 610 VAL HG23 . 36513 1 247 . 1 . 1 26 26 VAL CA C 13 64.488 0.041 . 1 . . . . A 610 VAL CA . 36513 1 248 . 1 . 1 26 26 VAL CB C 13 30.796 0.082 . 1 . . . . A 610 VAL CB . 36513 1 249 . 1 . 1 26 26 VAL CG1 C 13 20.982 0.010 . 2 . . . . A 610 VAL CG1 . 36513 1 250 . 1 . 1 26 26 VAL CG2 C 13 21.201 0.066 . 2 . . . . A 610 VAL CG2 . 36513 1 251 . 1 . 1 26 26 VAL N N 15 118.645 0.033 . 1 . . . . A 610 VAL N . 36513 1 252 . 1 . 1 27 27 LEU H H 1 7.736 0.004 . 1 . . . . A 611 LEU H . 36513 1 253 . 1 . 1 27 27 LEU HA H 1 4.152 0.007 . 1 . . . . A 611 LEU HA . 36513 1 254 . 1 . 1 27 27 LEU HB2 H 1 1.516 0.004 . 2 . . . . A 611 LEU HB2 . 36513 1 255 . 1 . 1 27 27 LEU HB3 H 1 1.867 0.011 . 2 . . . . A 611 LEU HB3 . 36513 1 256 . 1 . 1 27 27 LEU HD11 H 1 0.921 0.005 . 2 . . . . A 611 LEU HD11 . 36513 1 257 . 1 . 1 27 27 LEU HD12 H 1 0.921 0.005 . 2 . . . . A 611 LEU HD12 . 36513 1 258 . 1 . 1 27 27 LEU HD13 H 1 0.921 0.005 . 2 . . . . A 611 LEU HD13 . 36513 1 259 . 1 . 1 27 27 LEU HD21 H 1 0.841 0.002 . 2 . . . . A 611 LEU HD21 . 36513 1 260 . 1 . 1 27 27 LEU HD22 H 1 0.841 0.002 . 2 . . . . A 611 LEU HD22 . 36513 1 261 . 1 . 1 27 27 LEU HD23 H 1 0.841 0.002 . 2 . . . . A 611 LEU HD23 . 36513 1 262 . 1 . 1 27 27 LEU CA C 13 56.510 0.026 . 1 . . . . A 611 LEU CA . 36513 1 263 . 1 . 1 27 27 LEU CB C 13 40.967 0.073 . 1 . . . . A 611 LEU CB . 36513 1 264 . 1 . 1 27 27 LEU CD1 C 13 24.885 0.033 . 2 . . . . A 611 LEU CD1 . 36513 1 265 . 1 . 1 27 27 LEU CD2 C 13 22.588 0.086 . 2 . . . . A 611 LEU CD2 . 36513 1 266 . 1 . 1 27 27 LEU N N 15 116.833 0.052 . 1 . . . . A 611 LEU N . 36513 1 267 . 1 . 1 28 28 LEU H H 1 7.782 0.007 . 1 . . . . A 612 LEU H . 36513 1 268 . 1 . 1 28 28 LEU HA H 1 4.274 0.010 . 1 . . . . A 612 LEU HA . 36513 1 269 . 1 . 1 28 28 LEU HB2 H 1 1.979 0.002 . 2 . . . . A 612 LEU HB2 . 36513 1 270 . 1 . 1 28 28 LEU HB3 H 1 1.520 0.001 . 2 . . . . A 612 LEU HB3 . 36513 1 271 . 1 . 1 28 28 LEU HG H 1 1.622 0.000 . 1 . . . . A 612 LEU HG . 36513 1 272 . 1 . 1 28 28 LEU HD11 H 1 0.826 0.001 . 2 . . . . A 612 LEU HD11 . 36513 1 273 . 1 . 1 28 28 LEU HD12 H 1 0.826 0.001 . 2 . . . . A 612 LEU HD12 . 36513 1 274 . 1 . 1 28 28 LEU HD13 H 1 0.826 0.001 . 2 . . . . A 612 LEU HD13 . 36513 1 275 . 1 . 1 28 28 LEU HD21 H 1 0.802 0.002 . 2 . . . . A 612 LEU HD21 . 36513 1 276 . 1 . 1 28 28 LEU HD22 H 1 0.802 0.002 . 2 . . . . A 612 LEU HD22 . 36513 1 277 . 1 . 1 28 28 LEU HD23 H 1 0.802 0.002 . 2 . . . . A 612 LEU HD23 . 36513 1 278 . 1 . 1 28 28 LEU CA C 13 54.317 0.045 . 1 . . . . A 612 LEU CA . 36513 1 279 . 1 . 1 28 28 LEU CB C 13 40.747 0.053 . 1 . . . . A 612 LEU CB . 36513 1 280 . 1 . 1 28 28 LEU CG C 13 26.149 0.013 . 1 . . . . A 612 LEU CG . 36513 1 281 . 1 . 1 28 28 LEU CD1 C 13 25.000 0.125 . 2 . . . . A 612 LEU CD1 . 36513 1 282 . 1 . 1 28 28 LEU CD2 C 13 22.339 0.110 . 2 . . . . A 612 LEU CD2 . 36513 1 283 . 1 . 1 28 28 LEU N N 15 113.771 0.032 . 1 . . . . A 612 LEU N . 36513 1 284 . 1 . 1 29 29 ARG H H 1 7.150 0.003 . 1 . . . . A 613 ARG H . 36513 1 285 . 1 . 1 29 29 ARG HA H 1 4.022 0.007 . 1 . . . . A 613 ARG HA . 36513 1 286 . 1 . 1 29 29 ARG HB2 H 1 1.820 0.002 . 2 . . . . A 613 ARG HB2 . 36513 1 287 . 1 . 1 29 29 ARG HB3 H 1 1.899 0.000 . 2 . . . . A 613 ARG HB3 . 36513 1 288 . 1 . 1 29 29 ARG HG2 H 1 1.533 0.001 . 1 . . . . A 613 ARG HG2 . 36513 1 289 . 1 . 1 29 29 ARG HD2 H 1 3.129 0.000 . 1 . . . . A 613 ARG HD2 . 36513 1 290 . 1 . 1 29 29 ARG HE H 1 7.382 0.001 . 1 . . . . A 613 ARG HE . 36513 1 291 . 1 . 1 29 29 ARG CA C 13 55.516 0.075 . 1 . . . . A 613 ARG CA . 36513 1 292 . 1 . 1 29 29 ARG CB C 13 27.772 0.057 . 1 . . . . A 613 ARG CB . 36513 1 293 . 1 . 1 29 29 ARG CG C 13 26.477 0.081 . 1 . . . . A 613 ARG CG . 36513 1 294 . 1 . 1 29 29 ARG CD C 13 42.782 0.010 . 1 . . . . A 613 ARG CD . 36513 1 295 . 1 . 1 29 29 ARG N N 15 113.610 0.028 . 1 . . . . A 613 ARG N . 36513 1 296 . 1 . 1 29 29 ARG NE N 15 84.628 0.004 . 1 . . . . A 613 ARG NE . 36513 1 297 . 1 . 1 30 30 ARG H H 1 8.195 0.002 . 1 . . . . A 614 ARG H . 36513 1 298 . 1 . 1 30 30 ARG HA H 1 4.498 0.006 . 1 . . . . A 614 ARG HA . 36513 1 299 . 1 . 1 30 30 ARG HB2 H 1 1.874 0.002 . 2 . . . . A 614 ARG HB2 . 36513 1 300 . 1 . 1 30 30 ARG HB3 H 1 1.565 0.001 . 2 . . . . A 614 ARG HB3 . 36513 1 301 . 1 . 1 30 30 ARG HG2 H 1 1.666 0.003 . 1 . . . . A 614 ARG HG2 . 36513 1 302 . 1 . 1 30 30 ARG HD2 H 1 3.130 0.001 . 1 . . . . A 614 ARG HD2 . 36513 1 303 . 1 . 1 30 30 ARG HE H 1 7.906 0.001 . 1 . . . . A 614 ARG HE . 36513 1 304 . 1 . 1 30 30 ARG CA C 13 53.455 0.048 . 1 . . . . A 614 ARG CA . 36513 1 305 . 1 . 1 30 30 ARG CB C 13 28.852 0.074 . 1 . . . . A 614 ARG CB . 36513 1 306 . 1 . 1 30 30 ARG CG C 13 26.490 0.083 . 1 . . . . A 614 ARG CG . 36513 1 307 . 1 . 1 30 30 ARG CD C 13 42.810 0.037 . 1 . . . . A 614 ARG CD . 36513 1 308 . 1 . 1 30 30 ARG N N 15 120.676 0.084 . 1 . . . . A 614 ARG N . 36513 1 309 . 1 . 1 30 30 ARG NE N 15 83.251 0.008 . 1 . . . . A 614 ARG NE . 36513 1 310 . 1 . 1 31 31 PRO HA H 1 4.213 0.001 . 1 . . . . A 615 PRO HA . 36513 1 311 . 1 . 1 31 31 PRO HB2 H 1 2.200 0.000 . 2 . . . . A 615 PRO HB2 . 36513 1 312 . 1 . 1 31 31 PRO HB3 H 1 1.889 0.000 . 2 . . . . A 615 PRO HB3 . 36513 1 313 . 1 . 1 31 31 PRO HG2 H 1 1.963 0.001 . 1 . . . . A 615 PRO HG2 . 36513 1 314 . 1 . 1 31 31 PRO HD2 H 1 3.774 0.001 . 2 . . . . A 615 PRO HD2 . 36513 1 315 . 1 . 1 31 31 PRO HD3 H 1 3.639 0.001 . 2 . . . . A 615 PRO HD3 . 36513 1 316 . 1 . 1 31 31 PRO CA C 13 64.203 0.034 . 1 . . . . A 615 PRO CA . 36513 1 317 . 1 . 1 31 31 PRO CB C 13 31.380 0.030 . 1 . . . . A 615 PRO CB . 36513 1 318 . 1 . 1 31 31 PRO CG C 13 26.664 0.057 . 1 . . . . A 615 PRO CG . 36513 1 319 . 1 . 1 31 31 PRO CD C 13 49.663 0.018 . 1 . . . . A 615 PRO CD . 36513 1 stop_ save_