################################### # 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 51065 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Assignment of S100A8 in Calprotectin' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51065 1 2 '2D 1H-15N HSQC' . . . 51065 1 3 '2D 1H-15N HSQC' . . . 51065 1 4 '2D 1H-15N HSQC' . . . 51065 1 5 '2D 1H-15N TROSY' . . . 51065 1 6 '2D H(N)CACB' . . . 51065 1 7 '2D H(N)CO' . . . 51065 1 8 '2D H(N)CACB' . . . 51065 1 9 '2D H(N)CO' . . . 51065 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 . . 51065 1 2 $software_2 . . 51065 1 4 $software_4 . . 51065 1 5 $software_5 . . 51065 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 LEU C C 13 175.497 . . . . . . . . 2 L C . 51065 1 2 . 1 . 1 2 2 LEU CA C 13 51.597 . . . . . . . . 2 L CA . 51065 1 3 . 1 . 1 2 2 LEU CB C 13 39.969 . . . . . . . . 2 L CB . 51065 1 4 . 1 . 1 3 3 THR H H 1 9.924 . . . . . . . . 3 T H . 51065 1 5 . 1 . 1 3 3 THR C C 13 172.447 . . . . . . . . 3 T C . 51065 1 6 . 1 . 1 3 3 THR CA C 13 58.156 . . . . . . . . 3 T CA . 51065 1 7 . 1 . 1 3 3 THR CB C 13 67.522 . . . . . . . . 3 T CB . 51065 1 8 . 1 . 1 3 3 THR N N 15 114.646 . . . . . . . . 3 T N . 51065 1 9 . 1 . 1 4 4 GLU H H 1 8.838 . . . . . . . . 4 E H . 51065 1 10 . 1 . 1 4 4 GLU C C 13 177.102 . . . . . . . . 4 E C . 51065 1 11 . 1 . 1 4 4 GLU CA C 13 56.56 . . . . . . . . 4 E CA . 51065 1 12 . 1 . 1 4 4 GLU CB C 13 25.377 . . . . . . . . 4 E CB . 51065 1 13 . 1 . 1 4 4 GLU N N 15 119.132 . . . . . . . . 4 E N . 51065 1 14 . 1 . 1 5 5 LEU H H 1 8.482 . . . . . . . . 5 L H . 51065 1 15 . 1 . 1 5 5 LEU C C 13 175.436 . . . . . . . . 5 L C . 51065 1 16 . 1 . 1 5 5 LEU CA C 13 54.819 . . . . . . . . 5 L CA . 51065 1 17 . 1 . 1 5 5 LEU CB C 13 38.083 . . . . . . . . 5 L CB . 51065 1 18 . 1 . 1 5 5 LEU N N 15 120.885 . . . . . . . . 5 L N . 51065 1 19 . 1 . 1 6 6 GLU H H 1 7.698 . . . . . . . . 6 E H . 51065 1 20 . 1 . 1 6 6 GLU C C 13 176.816 . . . . . . . . 6 E C . 51065 1 21 . 1 . 1 6 6 GLU CA C 13 56.037 . . . . . . . . 6 E CA . 51065 1 22 . 1 . 1 6 6 GLU CB C 13 27.576 . . . . . . . . 6 E CB . 51065 1 23 . 1 . 1 6 6 GLU N N 15 119.073 . . . . . . . . 6 E N . 51065 1 24 . 1 . 1 7 7 LYS H H 1 8.768 . . . . . . . . 7 K H . 51065 1 25 . 1 . 1 7 7 LYS C C 13 177.29 . . . . . . . . 7 K C . 51065 1 26 . 1 . 1 7 7 LYS CA C 13 57.108 . . . . . . . . 7 K CA . 51065 1 27 . 1 . 1 7 7 LYS CB C 13 29.163 . . . . . . . . 7 K CB . 51065 1 28 . 1 . 1 7 7 LYS N N 15 117.76 . . . . . . . . 7 K N . 51065 1 29 . 1 . 1 8 8 ALA H H 1 7.752 . . . . . . . . 8 A H . 51065 1 30 . 1 . 1 8 8 ALA CA C 13 52.152 . . . . . . . . 8 A CA . 51065 1 31 . 1 . 1 8 8 ALA CB C 13 14.848 . . . . . . . . 8 A CB . 51065 1 32 . 1 . 1 8 8 ALA N N 15 122.083 . . . . . . . . 8 A N . 51065 1 33 . 1 . 1 90 90 SER C C 13 172.947 . . . . . . . . 90 S C . 51065 1 34 . 1 . 1 90 90 SER CA C 13 55.481 . . . . . . . . 90 S CA . 51065 1 35 . 1 . 1 90 90 SER CB C 13 60.343 . . . . . . . . 90 S CB . 51065 1 36 . 1 . 1 91 91 HIS H H 1 8.182 . . . . . . . . 91 H H . 51065 1 37 . 1 . 1 91 91 HIS C C 13 171.966 . . . . . . . . 91 H C . 51065 1 38 . 1 . 1 91 91 HIS CA C 13 53.657 . . . . . . . . 91 H CA . 51065 1 39 . 1 . 1 91 91 HIS CB C 13 26.901 . . . . . . . . 91 H CB . 51065 1 40 . 1 . 1 91 91 HIS N N 15 121.024 . . . . . . . . 91 H N . 51065 1 41 . 1 . 1 92 92 LYS H H 1 8.101 . . . . . . . . 92 K H . 51065 1 42 . 1 . 1 92 92 LYS C C 13 172.621 . . . . . . . . 92 K C . 51065 1 43 . 1 . 1 92 92 LYS CA C 13 52.88 . . . . . . . . 92 K CA . 51065 1 44 . 1 . 1 92 92 LYS CB C 13 29.614 . . . . . . . . 92 K CB . 51065 1 45 . 1 . 1 92 92 LYS N N 15 123.353 . . . . . . . . 92 K N . 51065 1 46 . 1 . 1 93 93 GLU H H 1 7.984 . . . . . . . . 93 E H . 51065 1 47 . 1 . 1 93 93 GLU CA C 13 54.837 . . . . . . . . 93 E CA . 51065 1 48 . 1 . 1 93 93 GLU CB C 13 27.522 . . . . . . . . 93 E CB . 51065 1 49 . 1 . 1 93 93 GLU N N 15 127.234 . . . . . . . . 93 E N . 51065 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 51065 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Assignment of S100A9 in Calprotectin' _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 10 '2D 1H-15N HSQC' . . . 51065 2 11 '2D 1H-15N HSQC' . . . 51065 2 12 '2D 1H-15N HSQC' . . . 51065 2 13 '2D 1H-15N HSQC' . . . 51065 2 14 '2D 1H-15N HSQC' . . . 51065 2 15 '2D 1H-15N TROSY' . . . 51065 2 16 '3D HNCACB' . . . 51065 2 17 '3D HNCO' . . . 51065 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 . . 51065 2 2 $software_2 . . 51065 2 4 $software_4 . . 51065 2 5 $software_5 . . 51065 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 . 2 . 2 5 5 MET C C 13 173.601 . . . . . . . . 5 M C . 51065 2 2 . 2 . 2 5 5 MET CA C 13 52.629 . . . . . . . . 5 M CA . 51065 2 3 . 2 . 2 5 5 MET CB C 13 31.598 . . . . . . . . 5 M CB . 51065 2 4 . 2 . 2 6 6 SER H H 1 9.428 . . . . . . . . 6 S H . 51065 2 5 . 2 . 2 6 6 SER C C 13 171.482 . . . . . . . . 6 S C . 51065 2 6 . 2 . 2 6 6 SER CA C 13 54.16 . . . . . . . . 6 S CA . 51065 2 7 . 2 . 2 6 6 SER CB C 13 62.212 . . . . . . . . 6 S CB . 51065 2 8 . 2 . 2 6 6 SER N N 15 121.302 . . . . . . . . 6 S N . 51065 2 9 . 2 . 2 7 7 GLN H H 1 8.982 . . . . . . . . 7 Q H . 51065 2 10 . 2 . 2 7 7 GLN C C 13 175.178 . . . . . . . . 7 Q C . 51065 2 11 . 2 . 2 7 7 GLN CA C 13 56.5 . . . . . . . . 7 Q CA . 51065 2 12 . 2 . 2 7 7 GLN CB C 13 25.144 . . . . . . . . 7 Q CB . 51065 2 13 . 2 . 2 7 7 GLN N N 15 120.784 . . . . . . . . 7 Q N . 51065 2 14 . 2 . 2 8 8 LEU H H 1 8.933 . . . . . . . . 8 L H . 51065 2 15 . 2 . 2 8 8 LEU C C 13 175.829 . . . . . . . . 8 L C . 51065 2 16 . 2 . 2 8 8 LEU CA C 13 55.752 . . . . . . . . 8 L CA . 51065 2 17 . 2 . 2 8 8 LEU CB C 13 37.784 . . . . . . . . 8 L CB . 51065 2 18 . 2 . 2 8 8 LEU N N 15 118.974 . . . . . . . . 8 L N . 51065 2 19 . 2 . 2 9 9 GLU H H 1 7.469 . . . . . . . . 9 E H . 51065 2 20 . 2 . 2 9 9 GLU C C 13 176.941 . . . . . . . . 9 E C . 51065 2 21 . 2 . 2 9 9 GLU CA C 13 56.002 . . . . . . . . 9 E CA . 51065 2 22 . 2 . 2 9 9 GLU CB C 13 25.956 . . . . . . . . 9 E CB . 51065 2 23 . 2 . 2 9 9 GLU N N 15 116.008 . . . . . . . . 9 E N . 51065 2 24 . 2 . 2 10 10 ARG H H 1 8.435 . . . . . . . . 10 R H . 51065 2 25 . 2 . 2 10 10 ARG C C 13 176.261 . . . . . . . . 10 R C . 51065 2 26 . 2 . 2 10 10 ARG CA C 13 56.221 . . . . . . . . 10 R CA . 51065 2 27 . 2 . 2 10 10 ARG CB C 13 26.389 . . . . . . . . 10 R CB . 51065 2 28 . 2 . 2 10 10 ARG N N 15 119.384 . . . . . . . . 10 R N . 51065 2 29 . 2 . 2 11 11 ASN H H 1 8.546 . . . . . . . . 11 N H . 51065 2 30 . 2 . 2 11 11 ASN C C 13 174.534 . . . . . . . . 11 N C . 51065 2 31 . 2 . 2 11 11 ASN CA C 13 53.49 . . . . . . . . 11 N CA . 51065 2 32 . 2 . 2 11 11 ASN CB C 13 35.88 . . . . . . . . 11 N CB . 51065 2 33 . 2 . 2 11 11 ASN N N 15 118.708 . . . . . . . . 11 N N . 51065 2 34 . 2 . 2 12 12 ILE H H 1 8.518 . . . . . . . . 12 I H . 51065 2 35 . 2 . 2 12 12 ILE C C 13 175.236 . . . . . . . . 12 I C . 51065 2 36 . 2 . 2 12 12 ILE CA C 13 61.484 . . . . . . . . 12 I CA . 51065 2 37 . 2 . 2 12 12 ILE CB C 13 33.184 . . . . . . . . 12 I CB . 51065 2 38 . 2 . 2 12 12 ILE N N 15 120.688 . . . . . . . . 12 I N . 51065 2 39 . 2 . 2 13 13 GLU H H 1 8.13 . . . . . . . . 13 E H . 51065 2 40 . 2 . 2 13 13 GLU C C 13 175.526 . . . . . . . . 13 E C . 51065 2 41 . 2 . 2 13 13 GLU CA C 13 57.019 . . . . . . . . 13 E CA . 51065 2 42 . 2 . 2 13 13 GLU CB C 13 25.738 . . . . . . . . 13 E CB . 51065 2 43 . 2 . 2 13 13 GLU N N 15 119.855 . . . . . . . . 13 E N . 51065 2 44 . 2 . 2 14 14 THR H H 1 8.391 . . . . . . . . 14 T H . 51065 2 45 . 2 . 2 14 14 THR C C 13 174.706 . . . . . . . . 14 T C . 51065 2 46 . 2 . 2 14 14 THR CA C 13 63.59 . . . . . . . . 14 T CA . 51065 2 47 . 2 . 2 14 14 THR CB C 13 65.023 . . . . . . . . 14 T CB . 51065 2 48 . 2 . 2 14 14 THR N N 15 115.827 . . . . . . . . 14 T N . 51065 2 49 . 2 . 2 15 15 ILE H H 1 7.747 . . . . . . . . 15 I H . 51065 2 50 . 2 . 2 15 15 ILE C C 13 174.694 . . . . . . . . 15 I C . 51065 2 51 . 2 . 2 15 15 ILE CA C 13 63.307 . . . . . . . . 15 I CA . 51065 2 52 . 2 . 2 15 15 ILE CB C 13 33.992 . . . . . . . . 15 I CB . 51065 2 53 . 2 . 2 15 15 ILE N N 15 122.946 . . . . . . . . 15 I N . 51065 2 54 . 2 . 2 16 16 ILE H H 1 8.348 . . . . . . . . 16 I H . 51065 2 55 . 2 . 2 16 16 ILE C C 13 176.102 . . . . . . . . 16 I C . 51065 2 56 . 2 . 2 16 16 ILE CA C 13 63.41 . . . . . . . . 16 I CA . 51065 2 57 . 2 . 2 16 16 ILE CB C 13 35.218 . . . . . . . . 16 I CB . 51065 2 58 . 2 . 2 16 16 ILE N N 15 118.646 . . . . . . . . 16 I N . 51065 2 59 . 2 . 2 17 17 ASN H H 1 8.906 . . . . . . . . 17 N H . 51065 2 60 . 2 . 2 17 17 ASN C C 13 174.613 . . . . . . . . 17 N C . 51065 2 61 . 2 . 2 17 17 ASN CA C 13 52.385 . . . . . . . . 17 N CA . 51065 2 62 . 2 . 2 17 17 ASN CB C 13 34.91 . . . . . . . . 17 N CB . 51065 2 63 . 2 . 2 17 17 ASN N N 15 115.195 . . . . . . . . 17 N N . 51065 2 64 . 2 . 2 18 18 THR H H 1 8.112 . . . . . . . . 18 T H . 51065 2 65 . 2 . 2 18 18 THR C C 13 172.207 . . . . . . . . 18 T C . 51065 2 66 . 2 . 2 18 18 THR CA C 13 64.279 . . . . . . . . 18 T CA . 51065 2 67 . 2 . 2 18 18 THR CB C 13 65.441 . . . . . . . . 18 T CB . 51065 2 68 . 2 . 2 18 18 THR N N 15 117.003 . . . . . . . . 18 T N . 51065 2 69 . 2 . 2 19 19 PHE H H 1 7.134 . . . . . . . . 19 F H . 51065 2 70 . 2 . 2 19 19 PHE C C 13 173.995 . . . . . . . . 19 F C . 51065 2 71 . 2 . 2 19 19 PHE CA C 13 58.757 . . . . . . . . 19 F CA . 51065 2 72 . 2 . 2 19 19 PHE CB C 13 35.52 . . . . . . . . 19 F CB . 51065 2 73 . 2 . 2 19 19 PHE N N 15 119.109 . . . . . . . . 19 F N . 51065 2 74 . 2 . 2 20 20 HIS H H 1 7.877 . . . . . . . . 20 H H . 51065 2 75 . 2 . 2 20 20 HIS C C 13 175.008 . . . . . . . . 20 H C . 51065 2 76 . 2 . 2 20 20 HIS CA C 13 56.596 . . . . . . . . 20 H CA . 51065 2 77 . 2 . 2 20 20 HIS CB C 13 26.323 . . . . . . . . 20 H CB . 51065 2 78 . 2 . 2 20 20 HIS N N 15 116.221 . . . . . . . . 20 H N . 51065 2 79 . 2 . 2 21 21 GLN H H 1 8.935 . . . . . . . . 21 Q H . 51065 2 80 . 2 . 2 21 21 GLN C C 13 176.357 . . . . . . . . 21 Q C . 51065 2 81 . 2 . 2 21 21 GLN CA C 13 56.098 . . . . . . . . 21 Q CA . 51065 2 82 . 2 . 2 21 21 GLN CB C 13 24.822 . . . . . . . . 21 Q CB . 51065 2 83 . 2 . 2 21 21 GLN N N 15 117.124 . . . . . . . . 21 Q N . 51065 2 84 . 2 . 2 22 22 TYR H H 1 8.48 . . . . . . . . 22 Y H . 51065 2 85 . 2 . 2 22 22 TYR C C 13 174.273 . . . . . . . . 22 Y C . 51065 2 86 . 2 . 2 22 22 TYR CA C 13 56.198 . . . . . . . . 22 Y CA . 51065 2 87 . 2 . 2 22 22 TYR CB C 13 34.423 . . . . . . . . 22 Y CB . 51065 2 88 . 2 . 2 22 22 TYR N N 15 119.283 . . . . . . . . 22 Y N . 51065 2 89 . 2 . 2 23 23 SER H H 1 7.39 . . . . . . . . 23 S H . 51065 2 90 . 2 . 2 23 23 SER C C 13 172.921 . . . . . . . . 23 S C . 51065 2 91 . 2 . 2 23 23 SER CA C 13 58.795 . . . . . . . . 23 S CA . 51065 2 92 . 2 . 2 23 23 SER N N 15 112.284 . . . . . . . . 23 S N . 51065 2 93 . 2 . 2 24 24 VAL H H 1 7.666 . . . . . . . . 24 V H . 51065 2 94 . 2 . 2 24 24 VAL C C 13 177.585 . . . . . . . . 24 V C . 51065 2 95 . 2 . 2 24 24 VAL CA C 13 63.23 . . . . . . . . 24 V CA . 51065 2 96 . 2 . 2 24 24 VAL CB C 13 28.108 . . . . . . . . 24 V CB . 51065 2 97 . 2 . 2 24 24 VAL N N 15 122.337 . . . . . . . . 24 V N . 51065 2 98 . 2 . 2 25 25 LYS H H 1 8.205 . . . . . . . . 25 K H . 51065 2 99 . 2 . 2 25 25 LYS C C 13 175.625 . . . . . . . . 25 K C . 51065 2 100 . 2 . 2 25 25 LYS CA C 13 55.974 . . . . . . . . 25 K CA . 51065 2 101 . 2 . 2 25 25 LYS CB C 13 28.063 . . . . . . . . 25 K CB . 51065 2 102 . 2 . 2 25 25 LYS N N 15 123.29 . . . . . . . . 25 K N . 51065 2 103 . 2 . 2 26 26 LEU H H 1 7.144 . . . . . . . . 26 L H . 51065 2 104 . 2 . 2 26 26 LEU C C 13 174.11 . . . . . . . . 26 L C . 51065 2 105 . 2 . 2 26 26 LEU CA C 13 51.569 . . . . . . . . 26 L CA . 51065 2 106 . 2 . 2 26 26 LEU CB C 13 38.638 . . . . . . . . 26 L CB . 51065 2 107 . 2 . 2 26 26 LEU N N 15 115.424 . . . . . . . . 26 L N . 51065 2 108 . 2 . 2 27 27 GLY H H 1 7.671 . . . . . . . . 27 G H . 51065 2 109 . 2 . 2 27 27 GLY C C 13 171.263 . . . . . . . . 27 G C . 51065 2 110 . 2 . 2 27 27 GLY CA C 13 42.111 . . . . . . . . 27 G CA . 51065 2 111 . 2 . 2 27 27 GLY N N 15 104.996 . . . . . . . . 27 G N . 51065 2 112 . 2 . 2 28 28 HIS H H 1 7.593 . . . . . . . . 28 H H . 51065 2 113 . 2 . 2 28 28 HIS CA C 13 48.728 . . . . . . . . 28 H CA . 51065 2 114 . 2 . 2 28 28 HIS CB C 13 24.336 . . . . . . . . 28 H CB . 51065 2 115 . 2 . 2 28 28 HIS N N 15 111.607 . . . . . . . . 28 H N . 51065 2 116 . 2 . 2 29 29 PRO C C 13 173.536 . . . . . . . . 29 P C . 51065 2 117 . 2 . 2 29 29 PRO CA C 13 60.95 . . . . . . . . 29 P CA . 51065 2 118 . 2 . 2 29 29 PRO CB C 13 28.44 . . . . . . . . 29 P CB . 51065 2 119 . 2 . 2 30 30 ASP H H 1 9.077 . . . . . . . . 30 D H . 51065 2 120 . 2 . 2 30 30 ASP C C 13 171.824 . . . . . . . . 30 D C . 51065 2 121 . 2 . 2 30 30 ASP CA C 13 53.469 . . . . . . . . 30 D CA . 51065 2 122 . 2 . 2 30 30 ASP CB C 13 36.534 . . . . . . . . 30 D CB . 51065 2 123 . 2 . 2 30 30 ASP N N 15 115.027 . . . . . . . . 30 D N . 51065 2 124 . 2 . 2 31 31 THR H H 1 7.936 . . . . . . . . 31 T H . 51065 2 125 . 2 . 2 31 31 THR C C 13 169.822 . . . . . . . . 31 T C . 51065 2 126 . 2 . 2 31 31 THR CA C 13 57.938 . . . . . . . . 31 T CA . 51065 2 127 . 2 . 2 31 31 THR CB C 13 68.613 . . . . . . . . 31 T CB . 51065 2 128 . 2 . 2 31 31 THR N N 15 109.468 . . . . . . . . 31 T N . 51065 2 129 . 2 . 2 32 32 LEU H H 1 8.362 . . . . . . . . 32 L H . 51065 2 130 . 2 . 2 32 32 LEU C C 13 171.76 . . . . . . . . 32 L C . 51065 2 131 . 2 . 2 32 32 LEU CA C 13 52.245 . . . . . . . . 32 L CA . 51065 2 132 . 2 . 2 32 32 LEU CB C 13 42.946 . . . . . . . . 32 L CB . 51065 2 133 . 2 . 2 32 32 LEU N N 15 120.178 . . . . . . . . 32 L N . 51065 2 134 . 2 . 2 33 33 ASN H H 1 9.242 . . . . . . . . 33 N H . 51065 2 135 . 2 . 2 33 33 ASN C C 13 173.739 . . . . . . . . 33 N C . 51065 2 136 . 2 . 2 33 33 ASN CA C 13 47.612 . . . . . . . . 33 N CA . 51065 2 137 . 2 . 2 33 33 ASN CB C 13 36.635 . . . . . . . . 33 N CB . 51065 2 138 . 2 . 2 33 33 ASN N N 15 120.409 . . . . . . . . 33 N N . 51065 2 139 . 2 . 2 34 34 GLN H H 1 8.297 . . . . . . . . 34 Q H . 51065 2 140 . 2 . 2 34 34 GLN C C 13 175.324 . . . . . . . . 34 Q C . 51065 2 141 . 2 . 2 34 34 GLN CA C 13 59.133 . . . . . . . . 34 Q CA . 51065 2 142 . 2 . 2 34 34 GLN CB C 13 24.055 . . . . . . . . 34 Q CB . 51065 2 143 . 2 . 2 34 34 GLN N N 15 117.566 . . . . . . . . 34 Q N . 51065 2 144 . 2 . 2 35 35 GLY H H 1 9.743 . . . . . . . . 35 G H . 51065 2 145 . 2 . 2 35 35 GLY C C 13 174.847 . . . . . . . . 35 G C . 51065 2 146 . 2 . 2 35 35 GLY CA C 13 43.861 . . . . . . . . 35 G CA . 51065 2 147 . 2 . 2 35 35 GLY N N 15 109.873 . . . . . . . . 35 G N . 51065 2 148 . 2 . 2 36 36 GLU H H 1 8.72 . . . . . . . . 36 E H . 51065 2 149 . 2 . 2 36 36 GLU C C 13 177.615 . . . . . . . . 36 E C . 51065 2 150 . 2 . 2 36 36 GLU CA C 13 55.462 . . . . . . . . 36 E CA . 51065 2 151 . 2 . 2 36 36 GLU CB C 13 26.253 . . . . . . . . 36 E CB . 51065 2 152 . 2 . 2 36 36 GLU N N 15 122.67 . . . . . . . . 36 E N . 51065 2 153 . 2 . 2 37 37 PHE H H 1 8.857 . . . . . . . . 37 F H . 51065 2 154 . 2 . 2 37 37 PHE C C 13 173.022 . . . . . . . . 37 F C . 51065 2 155 . 2 . 2 37 37 PHE CA C 13 58.364 . . . . . . . . 37 F CA . 51065 2 156 . 2 . 2 37 37 PHE CB C 13 36.215 . . . . . . . . 37 F CB . 51065 2 157 . 2 . 2 37 37 PHE N N 15 119.976 . . . . . . . . 37 F N . 51065 2 158 . 2 . 2 38 38 LYS H H 1 8.716 . . . . . . . . 38 K H . 51065 2 159 . 2 . 2 38 38 LYS C C 13 174.697 . . . . . . . . 38 K C . 51065 2 160 . 2 . 2 38 38 LYS CA C 13 56.966 . . . . . . . . 38 K CA . 51065 2 161 . 2 . 2 38 38 LYS CB C 13 28.371 . . . . . . . . 38 K CB . 51065 2 162 . 2 . 2 38 38 LYS N N 15 119.22 . . . . . . . . 38 K N . 51065 2 163 . 2 . 2 39 39 GLU H H 1 7.345 . . . . . . . . 39 E H . 51065 2 164 . 2 . 2 39 39 GLU C C 13 176.278 . . . . . . . . 39 E C . 51065 2 165 . 2 . 2 39 39 GLU CA C 13 55.6 . . . . . . . . 39 E CA . 51065 2 166 . 2 . 2 39 39 GLU CB C 13 25.837 . . . . . . . . 39 E CB . 51065 2 167 . 2 . 2 39 39 GLU N N 15 114.755 . . . . . . . . 39 E N . 51065 2 168 . 2 . 2 40 40 LEU H H 1 7.524 . . . . . . . . 40 L H . 51065 2 169 . 2 . 2 40 40 LEU C C 13 176.625 . . . . . . . . 40 L C . 51065 2 170 . 2 . 2 40 40 LEU CA C 13 54.878 . . . . . . . . 40 L CA . 51065 2 171 . 2 . 2 40 40 LEU CB C 13 37.221 . . . . . . . . 40 L CB . 51065 2 172 . 2 . 2 40 40 LEU N N 15 119.533 . . . . . . . . 40 L N . 51065 2 173 . 2 . 2 41 41 VAL H H 1 8.544 . . . . . . . . 41 V H . 51065 2 174 . 2 . 2 41 41 VAL C C 13 174.624 . . . . . . . . 41 V C . 51065 2 175 . 2 . 2 41 41 VAL CA C 13 62.172 . . . . . . . . 41 V CA . 51065 2 176 . 2 . 2 41 41 VAL CB C 13 27.111 . . . . . . . . 41 V CB . 51065 2 177 . 2 . 2 41 41 VAL N N 15 118.328 . . . . . . . . 41 V N . 51065 2 178 . 2 . 2 42 42 ARG H H 1 7.743 . . . . . . . . 42 R H . 51065 2 179 . 2 . 2 42 42 ARG C C 13 174.909 . . . . . . . . 42 R C . 51065 2 180 . 2 . 2 42 42 ARG CA C 13 55.997 . . . . . . . . 42 R CA . 51065 2 181 . 2 . 2 42 42 ARG CB C 13 26.419 . . . . . . . . 42 R CB . 51065 2 182 . 2 . 2 42 42 ARG N N 15 117.183 . . . . . . . . 42 R N . 51065 2 183 . 2 . 2 43 43 LYS H H 1 7.046 . . . . . . . . 43 K H . 51065 2 184 . 2 . 2 43 43 LYS C C 13 175.873 . . . . . . . . 43 K C . 51065 2 185 . 2 . 2 43 43 LYS CA C 13 54.808 . . . . . . . . 43 K CA . 51065 2 186 . 2 . 2 43 43 LYS CB C 13 29.48 . . . . . . . . 43 K CB . 51065 2 187 . 2 . 2 43 43 LYS N N 15 115.112 . . . . . . . . 43 K N . 51065 2 188 . 2 . 2 44 44 ASP H H 1 8.427 . . . . . . . . 44 D H . 51065 2 189 . 2 . 2 44 44 ASP C C 13 173.334 . . . . . . . . 44 D C . 51065 2 190 . 2 . 2 44 44 ASP CA C 13 53.595 . . . . . . . . 44 D CA . 51065 2 191 . 2 . 2 44 44 ASP CB C 13 38.446 . . . . . . . . 44 D CB . 51065 2 192 . 2 . 2 44 44 ASP N N 15 118.578 . . . . . . . . 44 D N . 51065 2 193 . 2 . 2 45 45 LEU H H 1 8.045 . . . . . . . . 45 L H . 51065 2 194 . 2 . 2 45 45 LEU C C 13 175.197 . . . . . . . . 45 L C . 51065 2 195 . 2 . 2 45 45 LEU CA C 13 50.995 . . . . . . . . 45 L CA . 51065 2 196 . 2 . 2 45 45 LEU CB C 13 37.253 . . . . . . . . 45 L CB . 51065 2 197 . 2 . 2 45 45 LEU N N 15 117.103 . . . . . . . . 45 L N . 51065 2 198 . 2 . 2 46 46 GLN H H 1 6.607 . . . . . . . . 46 Q H . 51065 2 199 . 2 . 2 46 46 GLN C C 13 175.176 . . . . . . . . 46 Q C . 51065 2 200 . 2 . 2 46 46 GLN CA C 13 55.956 . . . . . . . . 46 Q CA . 51065 2 201 . 2 . 2 46 46 GLN CB C 13 25.976 . . . . . . . . 46 Q CB . 51065 2 202 . 2 . 2 46 46 GLN N N 15 113.402 . . . . . . . . 46 Q N . 51065 2 203 . 2 . 2 47 47 ASN H H 1 10.357 . . . . . . . . 47 N H . 51065 2 204 . 2 . 2 47 47 ASN C C 13 176.746 . . . . . . . . 47 N C . 51065 2 205 . 2 . 2 47 47 ASN CA C 13 53.948 . . . . . . . . 47 N CA . 51065 2 206 . 2 . 2 47 47 ASN CB C 13 34.901 . . . . . . . . 47 N CB . 51065 2 207 . 2 . 2 47 47 ASN N N 15 119.443 . . . . . . . . 47 N N . 51065 2 208 . 2 . 2 48 48 PHE H H 1 8.745 . . . . . . . . 48 F H . 51065 2 209 . 2 . 2 48 48 PHE C C 13 175.296 . . . . . . . . 48 F C . 51065 2 210 . 2 . 2 48 48 PHE CA C 13 54.734 . . . . . . . . 48 F CA . 51065 2 211 . 2 . 2 48 48 PHE CB C 13 32.685 . . . . . . . . 48 F CB . 51065 2 212 . 2 . 2 48 48 PHE N N 15 123.687 . . . . . . . . 48 F N . 51065 2 213 . 2 . 2 49 49 LEU H H 1 8.177 . . . . . . . . 49 L H . 51065 2 214 . 2 . 2 49 49 LEU C C 13 175.084 . . . . . . . . 49 L C . 51065 2 215 . 2 . 2 49 49 LEU CA C 13 53.653 . . . . . . . . 49 L CA . 51065 2 216 . 2 . 2 49 49 LEU CB C 13 37.21 . . . . . . . . 49 L CB . 51065 2 217 . 2 . 2 49 49 LEU N N 15 112.353 . . . . . . . . 49 L N . 51065 2 218 . 2 . 2 50 50 LYS H H 1 7.329 . . . . . . . . 50 K H . 51065 2 219 . 2 . 2 50 50 LYS C C 13 174.164 . . . . . . . . 50 K C . 51065 2 220 . 2 . 2 50 50 LYS CA C 13 52.544 . . . . . . . . 50 K CA . 51065 2 221 . 2 . 2 50 50 LYS CB C 13 29.745 . . . . . . . . 50 K CB . 51065 2 222 . 2 . 2 50 50 LYS N N 15 116.454 . . . . . . . . 50 K N . 51065 2 223 . 2 . 2 51 51 LYS H H 1 7.358 . . . . . . . . 51 K H . 51065 2 224 . 2 . 2 51 51 LYS C C 13 173.94 . . . . . . . . 51 K C . 51065 2 225 . 2 . 2 51 51 LYS CA C 13 54.862 . . . . . . . . 51 K CA . 51065 2 226 . 2 . 2 51 51 LYS CB C 13 28.929 . . . . . . . . 51 K CB . 51065 2 227 . 2 . 2 51 51 LYS N N 15 121.286 . . . . . . . . 51 K N . 51065 2 228 . 2 . 2 52 52 GLU H H 1 8.673 . . . . . . . . 52 E H . 51065 2 229 . 2 . 2 52 52 GLU C C 13 173.912 . . . . . . . . 52 E C . 51065 2 230 . 2 . 2 52 52 GLU CA C 13 54.255 . . . . . . . . 52 E CA . 51065 2 231 . 2 . 2 52 52 GLU CB C 13 26.762 . . . . . . . . 52 E CB . 51065 2 232 . 2 . 2 52 52 GLU N N 15 121.096 . . . . . . . . 52 E N . 51065 2 233 . 2 . 2 53 53 ASN H H 1 8.599 . . . . . . . . 53 N H . 51065 2 234 . 2 . 2 53 53 ASN CA C 13 50.496 . . . . . . . . 53 N CA . 51065 2 235 . 2 . 2 53 53 ASN CB C 13 34.516 . . . . . . . . 53 N CB . 51065 2 236 . 2 . 2 53 53 ASN N N 15 116.614 . . . . . . . . 53 N N . 51065 2 237 . 2 . 2 54 54 LYS C C 13 172.705 . . . . . . . . 54 K C . 51065 2 238 . 2 . 2 55 55 ASN H H 1 8.304 . . . . . . . . 55 N H . 51065 2 239 . 2 . 2 55 55 ASN C C 13 172.362 . . . . . . . . 55 N C . 51065 2 240 . 2 . 2 55 55 ASN CA C 13 49.154 . . . . . . . . 55 N CA . 51065 2 241 . 2 . 2 55 55 ASN CB C 13 33.221 . . . . . . . . 55 N CB . 51065 2 242 . 2 . 2 55 55 ASN N N 15 116.92 . . . . . . . . 55 N N . 51065 2 243 . 2 . 2 56 56 GLU H H 1 8.008 . . . . . . . . 56 E H . 51065 2 244 . 2 . 2 56 56 GLU C C 13 175.741 . . . . . . . . 56 E C . 51065 2 245 . 2 . 2 56 56 GLU CA C 13 55.771 . . . . . . . . 56 E CA . 51065 2 246 . 2 . 2 56 56 GLU CB C 13 26.27 . . . . . . . . 56 E CB . 51065 2 247 . 2 . 2 56 56 GLU N N 15 122.914 . . . . . . . . 56 E N . 51065 2 248 . 2 . 2 57 57 LYS H H 1 8.493 . . . . . . . . 57 K H . 51065 2 249 . 2 . 2 57 57 LYS C C 13 176.502 . . . . . . . . 57 K C . 51065 2 250 . 2 . 2 57 57 LYS CA C 13 55.743 . . . . . . . . 57 K CA . 51065 2 251 . 2 . 2 57 57 LYS CB C 13 27.821 . . . . . . . . 57 K CB . 51065 2 252 . 2 . 2 57 57 LYS N N 15 117.423 . . . . . . . . 57 K N . 51065 2 253 . 2 . 2 58 58 VAL H H 1 7.208 . . . . . . . . 58 V H . 51065 2 254 . 2 . 2 58 58 VAL C C 13 175.599 . . . . . . . . 58 V C . 51065 2 255 . 2 . 2 58 58 VAL CA C 13 63.13 . . . . . . . . 58 V CA . 51065 2 256 . 2 . 2 58 58 VAL CB C 13 28.594 . . . . . . . . 58 V CB . 51065 2 257 . 2 . 2 58 58 VAL N N 15 118.424 . . . . . . . . 58 V N . 51065 2 258 . 2 . 2 59 59 ILE H H 1 7.36 . . . . . . . . 59 I H . 51065 2 259 . 2 . 2 59 59 ILE C C 13 174.6 . . . . . . . . 59 I C . 51065 2 260 . 2 . 2 59 59 ILE CA C 13 62.632 . . . . . . . . 59 I CA . 51065 2 261 . 2 . 2 59 59 ILE CB C 13 34.221 . . . . . . . . 59 I CB . 51065 2 262 . 2 . 2 59 59 ILE N N 15 118.417 . . . . . . . . 59 I N . 51065 2 263 . 2 . 2 60 60 GLU H H 1 8.677 . . . . . . . . 60 E H . 51065 2 264 . 2 . 2 60 60 GLU C C 13 176.538 . . . . . . . . 60 E C . 51065 2 265 . 2 . 2 60 60 GLU CA C 13 56.389 . . . . . . . . 60 E CA . 51065 2 266 . 2 . 2 60 60 GLU CB C 13 25.968 . . . . . . . . 60 E CB . 51065 2 267 . 2 . 2 60 60 GLU N N 15 117.987 . . . . . . . . 60 E N . 51065 2 268 . 2 . 2 61 61 HIS H H 1 7.964 . . . . . . . . 61 H H . 51065 2 269 . 2 . 2 61 61 HIS C C 13 175.029 . . . . . . . . 61 H C . 51065 2 270 . 2 . 2 61 61 HIS CA C 13 56.21 . . . . . . . . 61 H CA . 51065 2 271 . 2 . 2 61 61 HIS CB C 13 25.629 . . . . . . . . 61 H CB . 51065 2 272 . 2 . 2 61 61 HIS N N 15 117.027 . . . . . . . . 61 H N . 51065 2 273 . 2 . 2 62 62 ILE H H 1 8.107 . . . . . . . . 62 I H . 51065 2 274 . 2 . 2 62 62 ILE C C 13 175.588 . . . . . . . . 62 I C . 51065 2 275 . 2 . 2 62 62 ILE CA C 13 62.404 . . . . . . . . 62 I CA . 51065 2 276 . 2 . 2 62 62 ILE CB C 13 34.773 . . . . . . . . 62 I CB . 51065 2 277 . 2 . 2 62 62 ILE N N 15 119.849 . . . . . . . . 62 I N . 51065 2 278 . 2 . 2 63 63 MET H H 1 8.499 . . . . . . . . 63 M H . 51065 2 279 . 2 . 2 63 63 MET C C 13 176.248 . . . . . . . . 63 M C . 51065 2 280 . 2 . 2 63 63 MET CA C 13 54.565 . . . . . . . . 63 M CA . 51065 2 281 . 2 . 2 63 63 MET CB C 13 27.7 . . . . . . . . 63 M CB . 51065 2 282 . 2 . 2 63 63 MET N N 15 115.716 . . . . . . . . 63 M N . 51065 2 283 . 2 . 2 64 64 GLU H H 1 8.337 . . . . . . . . 64 E H . 51065 2 284 . 2 . 2 64 64 GLU C C 13 176.566 . . . . . . . . 64 E C . 51065 2 285 . 2 . 2 64 64 GLU CA C 13 55.89 . . . . . . . . 64 E CA . 51065 2 286 . 2 . 2 64 64 GLU CB C 13 26.127 . . . . . . . . 64 E CB . 51065 2 287 . 2 . 2 64 64 GLU N N 15 119.33 . . . . . . . . 64 E N . 51065 2 288 . 2 . 2 65 65 ASP H H 1 8.098 . . . . . . . . 65 D H . 51065 2 289 . 2 . 2 65 65 ASP C C 13 176.134 . . . . . . . . 65 D C . 51065 2 290 . 2 . 2 65 65 ASP CA C 13 54.904 . . . . . . . . 65 D CA . 51065 2 291 . 2 . 2 65 65 ASP CB C 13 37.523 . . . . . . . . 65 D CB . 51065 2 292 . 2 . 2 65 65 ASP N N 15 121.277 . . . . . . . . 65 D N . 51065 2 293 . 2 . 2 66 66 LEU H H 1 8.018 . . . . . . . . 66 L H . 51065 2 294 . 2 . 2 66 66 LEU C C 13 175.498 . . . . . . . . 66 L C . 51065 2 295 . 2 . 2 66 66 LEU CA C 13 54.623 . . . . . . . . 66 L CA . 51065 2 296 . 2 . 2 66 66 LEU CB C 13 37.878 . . . . . . . . 66 L CB . 51065 2 297 . 2 . 2 66 66 LEU N N 15 117.703 . . . . . . . . 66 L N . 51065 2 298 . 2 . 2 67 67 ASP H H 1 7.363 . . . . . . . . 67 D H . 51065 2 299 . 2 . 2 67 67 ASP C C 13 176.71 . . . . . . . . 67 D C . 51065 2 300 . 2 . 2 67 67 ASP CA C 13 53.541 . . . . . . . . 67 D CA . 51065 2 301 . 2 . 2 67 67 ASP CB C 13 37.693 . . . . . . . . 67 D CB . 51065 2 302 . 2 . 2 67 67 ASP N N 15 114.45 . . . . . . . . 67 D N . 51065 2 303 . 2 . 2 68 68 THR H H 1 8.526 . . . . . . . . 68 T H . 51065 2 304 . 2 . 2 68 68 THR C C 13 172.283 . . . . . . . . 68 T C . 51065 2 305 . 2 . 2 68 68 THR CA C 13 62.489 . . . . . . . . 68 T CA . 51065 2 306 . 2 . 2 68 68 THR CB C 13 65.852 . . . . . . . . 68 T CB . 51065 2 307 . 2 . 2 68 68 THR N N 15 116.743 . . . . . . . . 68 T N . 51065 2 308 . 2 . 2 69 69 ASN H H 1 7.822 . . . . . . . . 69 N H . 51065 2 309 . 2 . 2 69 69 ASN C C 13 173.01 . . . . . . . . 69 N C . 51065 2 310 . 2 . 2 69 69 ASN CA C 13 49.433 . . . . . . . . 69 N CA . 51065 2 311 . 2 . 2 69 69 ASN CB C 13 35.256 . . . . . . . . 69 N CB . 51065 2 312 . 2 . 2 69 69 ASN N N 15 117.622 . . . . . . . . 69 N N . 51065 2 313 . 2 . 2 70 70 ALA H H 1 7.151 . . . . . . . . 70 A H . 51065 2 314 . 2 . 2 70 70 ALA C C 13 175.696 . . . . . . . . 70 A C . 51065 2 315 . 2 . 2 70 70 ALA CA C 13 52.327 . . . . . . . . 70 A CA . 51065 2 316 . 2 . 2 70 70 ALA CB C 13 16.328 . . . . . . . . 70 A CB . 51065 2 317 . 2 . 2 70 70 ALA N N 15 121.829 . . . . . . . . 70 A N . 51065 2 318 . 2 . 2 71 71 ASP H H 1 8.307 . . . . . . . . 71 D H . 51065 2 319 . 2 . 2 71 71 ASP C C 13 174.009 . . . . . . . . 71 D C . 51065 2 320 . 2 . 2 71 71 ASP CA C 13 50.892 . . . . . . . . 71 D CA . 51065 2 321 . 2 . 2 71 71 ASP CB C 13 37.567 . . . . . . . . 71 D CB . 51065 2 322 . 2 . 2 71 71 ASP N N 15 110.782 . . . . . . . . 71 D N . 51065 2 323 . 2 . 2 72 72 LYS H H 1 7.941 . . . . . . . . 72 K H . 51065 2 324 . 2 . 2 72 72 LYS C C 13 173.999 . . . . . . . . 72 K C . 51065 2 325 . 2 . 2 72 72 LYS CA C 13 53.636 . . . . . . . . 72 K CA . 51065 2 326 . 2 . 2 72 72 LYS CB C 13 29.599 . . . . . . . . 72 K CB . 51065 2 327 . 2 . 2 72 72 LYS N N 15 121.546 . . . . . . . . 72 K N . 51065 2 328 . 2 . 2 73 73 GLN H H 1 8.769 . . . . . . . . 73 Q H . 51065 2 329 . 2 . 2 73 73 GLN C C 13 173.225 . . . . . . . . 73 Q C . 51065 2 330 . 2 . 2 73 73 GLN CA C 13 53.316 . . . . . . . . 73 Q CA . 51065 2 331 . 2 . 2 73 73 GLN CB C 13 26.066 . . . . . . . . 73 Q CB . 51065 2 332 . 2 . 2 73 73 GLN N N 15 123.079 . . . . . . . . 73 Q N . 51065 2 333 . 2 . 2 74 74 LEU H H 1 9.082 . . . . . . . . 74 L H . 51065 2 334 . 2 . 2 74 74 LEU C C 13 173.536 . . . . . . . . 74 L C . 51065 2 335 . 2 . 2 74 74 LEU CA C 13 50.478 . . . . . . . . 74 L CA . 51065 2 336 . 2 . 2 74 74 LEU CB C 13 41.05 . . . . . . . . 74 L CB . 51065 2 337 . 2 . 2 74 74 LEU N N 15 124.583 . . . . . . . . 74 L N . 51065 2 338 . 2 . 2 75 75 SER H H 1 8.894 . . . . . . . . 75 S H . 51065 2 339 . 2 . 2 75 75 SER C C 13 172.111 . . . . . . . . 75 S C . 51065 2 340 . 2 . 2 75 75 SER CA C 13 53.906 . . . . . . . . 75 S CA . 51065 2 341 . 2 . 2 75 75 SER CB C 13 62.436 . . . . . . . . 75 S CB . 51065 2 342 . 2 . 2 75 75 SER N N 15 119.177 . . . . . . . . 75 S N . 51065 2 343 . 2 . 2 76 76 PHE H H 1 9.173 . . . . . . . . 76 F H . 51065 2 344 . 2 . 2 76 76 PHE C C 13 174.022 . . . . . . . . 76 F C . 51065 2 345 . 2 . 2 76 76 PHE CA C 13 57.898 . . . . . . . . 76 F CA . 51065 2 346 . 2 . 2 76 76 PHE CB C 13 35.092 . . . . . . . . 76 F CB . 51065 2 347 . 2 . 2 76 76 PHE N N 15 121.511 . . . . . . . . 76 F N . 51065 2 348 . 2 . 2 77 77 GLU H H 1 8.724 . . . . . . . . 77 E H . 51065 2 349 . 2 . 2 77 77 GLU C C 13 176.247 . . . . . . . . 77 E C . 51065 2 350 . 2 . 2 77 77 GLU CA C 13 57.795 . . . . . . . . 77 E CA . 51065 2 351 . 2 . 2 77 77 GLU CB C 13 25.328 . . . . . . . . 77 E CB . 51065 2 352 . 2 . 2 77 77 GLU N N 15 116.146 . . . . . . . . 77 E N . 51065 2 353 . 2 . 2 78 78 GLU H H 1 7.769 . . . . . . . . 78 E H . 51065 2 354 . 2 . 2 78 78 GLU C C 13 175.967 . . . . . . . . 78 E C . 51065 2 355 . 2 . 2 78 78 GLU CA C 13 56.019 . . . . . . . . 78 E CA . 51065 2 356 . 2 . 2 78 78 GLU CB C 13 27.255 . . . . . . . . 78 E CB . 51065 2 357 . 2 . 2 78 78 GLU N N 15 118.962 . . . . . . . . 78 E N . 51065 2 358 . 2 . 2 79 79 PHE H H 1 8.377 . . . . . . . . 79 F H . 51065 2 359 . 2 . 2 79 79 PHE C C 13 173.162 . . . . . . . . 79 F C . 51065 2 360 . 2 . 2 79 79 PHE CA C 13 58.09 . . . . . . . . 79 F CA . 51065 2 361 . 2 . 2 79 79 PHE CB C 13 35.145 . . . . . . . . 79 F CB . 51065 2 362 . 2 . 2 79 79 PHE N N 15 120.363 . . . . . . . . 79 F N . 51065 2 363 . 2 . 2 80 80 ILE H H 1 7.942 . . . . . . . . 80 I H . 51065 2 364 . 2 . 2 80 80 ILE C C 13 174.976 . . . . . . . . 80 I C . 51065 2 365 . 2 . 2 80 80 ILE CA C 13 59.46 . . . . . . . . 80 I CA . 51065 2 366 . 2 . 2 80 80 ILE CB C 13 31.584 . . . . . . . . 80 I CB . 51065 2 367 . 2 . 2 80 80 ILE N N 15 117.878 . . . . . . . . 80 I N . 51065 2 368 . 2 . 2 81 81 MET H H 1 7.958 . . . . . . . . 81 M H . 51065 2 369 . 2 . 2 81 81 MET C C 13 175.923 . . . . . . . . 81 M C . 51065 2 370 . 2 . 2 81 81 MET CA C 13 56.215 . . . . . . . . 81 M CA . 51065 2 371 . 2 . 2 81 81 MET CB C 13 27.925 . . . . . . . . 81 M CB . 51065 2 372 . 2 . 2 81 81 MET N N 15 118.974 . . . . . . . . 81 M N . 51065 2 373 . 2 . 2 82 82 LEU H H 1 8.249 . . . . . . . . 82 L H . 51065 2 374 . 2 . 2 82 82 LEU C C 13 176.972 . . . . . . . . 82 L C . 51065 2 375 . 2 . 2 82 82 LEU CA C 13 55.648 . . . . . . . . 82 L CA . 51065 2 376 . 2 . 2 82 82 LEU CB C 13 39.282 . . . . . . . . 82 L CB . 51065 2 377 . 2 . 2 82 82 LEU N N 15 118.661 . . . . . . . . 82 L N . 51065 2 378 . 2 . 2 83 83 MET H H 1 8.256 . . . . . . . . 83 M H . 51065 2 379 . 2 . 2 83 83 MET C C 13 177.561 . . . . . . . . 83 M C . 51065 2 380 . 2 . 2 83 83 MET CA C 13 55.103 . . . . . . . . 83 M CA . 51065 2 381 . 2 . 2 83 83 MET CB C 13 28.112 . . . . . . . . 83 M CB . 51065 2 382 . 2 . 2 83 83 MET N N 15 117.144 . . . . . . . . 83 M N . 51065 2 383 . 2 . 2 84 84 ALA H H 1 8.994 . . . . . . . . 84 A H . 51065 2 384 . 2 . 2 84 84 ALA C C 13 176.57 . . . . . . . . 84 A C . 51065 2 385 . 2 . 2 84 84 ALA CA C 13 52.511 . . . . . . . . 84 A CA . 51065 2 386 . 2 . 2 84 84 ALA CB C 13 15.293 . . . . . . . . 84 A CB . 51065 2 387 . 2 . 2 84 84 ALA N N 15 123.295 . . . . . . . . 84 A N . 51065 2 388 . 2 . 2 85 85 ARG H H 1 8.574 . . . . . . . . 85 R H . 51065 2 389 . 2 . 2 85 85 ARG C C 13 177.605 . . . . . . . . 85 R C . 51065 2 390 . 2 . 2 85 85 ARG CA C 13 56.926 . . . . . . . . 85 R CA . 51065 2 391 . 2 . 2 85 85 ARG CB C 13 27.923 . . . . . . . . 85 R CB . 51065 2 392 . 2 . 2 85 85 ARG N N 15 117.88 . . . . . . . . 85 R N . 51065 2 393 . 2 . 2 86 86 LEU H H 1 8.833 . . . . . . . . 86 L H . 51065 2 394 . 2 . 2 86 86 LEU C C 13 176.782 . . . . . . . . 86 L C . 51065 2 395 . 2 . 2 86 86 LEU CA C 13 55.094 . . . . . . . . 86 L CA . 51065 2 396 . 2 . 2 86 86 LEU CB C 13 39.117 . . . . . . . . 86 L CB . 51065 2 397 . 2 . 2 86 86 LEU N N 15 118.307 . . . . . . . . 86 L N . 51065 2 398 . 2 . 2 87 87 THR H H 1 8.3 . . . . . . . . 87 T H . 51065 2 399 . 2 . 2 87 87 THR C C 13 173.563 . . . . . . . . 87 T C . 51065 2 400 . 2 . 2 87 87 THR CA C 13 65.281 . . . . . . . . 87 T CA . 51065 2 401 . 2 . 2 87 87 THR N N 15 116.927 . . . . . . . . 87 T N . 51065 2 402 . 2 . 2 88 88 TRP H H 1 8.932 . . . . . . . . 88 W H . 51065 2 403 . 2 . 2 88 88 TRP C C 13 175.217 . . . . . . . . 88 W C . 51065 2 404 . 2 . 2 88 88 TRP CA C 13 57.566 . . . . . . . . 88 W CA . 51065 2 405 . 2 . 2 88 88 TRP CB C 13 26.037 . . . . . . . . 88 W CB . 51065 2 406 . 2 . 2 88 88 TRP N N 15 121.946 . . . . . . . . 88 W N . 51065 2 407 . 2 . 2 89 89 ALA H H 1 8.275 . . . . . . . . 89 A H . 51065 2 408 . 2 . 2 89 89 ALA C C 13 176.459 . . . . . . . . 89 A C . 51065 2 409 . 2 . 2 89 89 ALA CA C 13 51.303 . . . . . . . . 89 A CA . 51065 2 410 . 2 . 2 89 89 ALA CB C 13 15.348 . . . . . . . . 89 A CB . 51065 2 411 . 2 . 2 89 89 ALA N N 15 116.604 . . . . . . . . 89 A N . 51065 2 412 . 2 . 2 90 90 SER H H 1 7.534 . . . . . . . . 90 S H . 51065 2 413 . 2 . 2 90 90 SER C C 13 170.204 . . . . . . . . 90 S C . 51065 2 414 . 2 . 2 90 90 SER CA C 13 57.352 . . . . . . . . 90 S CA . 51065 2 415 . 2 . 2 90 90 SER CB C 13 60.184 . . . . . . . . 90 S CB . 51065 2 416 . 2 . 2 90 90 SER N N 15 109.172 . . . . . . . . 90 S N . 51065 2 417 . 2 . 2 91 91 HIS H H 1 7.265 . . . . . . . . 91 H H . 51065 2 418 . 2 . 2 91 91 HIS C C 13 172.583 . . . . . . . . 91 H C . 51065 2 419 . 2 . 2 91 91 HIS CA C 13 54.176 . . . . . . . . 91 H CA . 51065 2 420 . 2 . 2 91 91 HIS CB C 13 27.249 . . . . . . . . 91 H CB . 51065 2 421 . 2 . 2 91 91 HIS N N 15 117.566 . . . . . . . . 91 H N . 51065 2 422 . 2 . 2 92 92 GLU H H 1 8.186 . . . . . . . . 92 E H . 51065 2 423 . 2 . 2 92 92 GLU C C 13 174.039 . . . . . . . . 92 E C . 51065 2 424 . 2 . 2 92 92 GLU CA C 13 52.528 . . . . . . . . 92 E CA . 51065 2 425 . 2 . 2 92 92 GLU CB C 13 29.208 . . . . . . . . 92 E CB . 51065 2 426 . 2 . 2 92 92 GLU N N 15 120.531 . . . . . . . . 92 E N . 51065 2 427 . 2 . 2 93 93 LYS H H 1 8.159 . . . . . . . . 93 K H . 51065 2 428 . 2 . 2 93 93 LYS C C 13 172.222 . . . . . . . . 93 K C . 51065 2 429 . 2 . 2 93 93 LYS CA C 13 52.569 . . . . . . . . 93 K CA . 51065 2 430 . 2 . 2 93 93 LYS CB C 13 29.387 . . . . . . . . 93 K CB . 51065 2 431 . 2 . 2 93 93 LYS N N 15 120.079 . . . . . . . . 93 K N . 51065 2 432 . 2 . 2 94 94 MET H H 1 8.423 . . . . . . . . 94 M H . 51065 2 433 . 2 . 2 94 94 MET CA C 13 53.499 . . . . . . . . 94 M CA . 51065 2 434 . 2 . 2 94 94 MET CB C 13 26.923 . . . . . . . . 94 M CB . 51065 2 435 . 2 . 2 94 94 MET N N 15 121.894 . . . . . . . . 94 M N . 51065 2 436 . 2 . 2 98 98 ASP C C 13 173.577 . . . . . . . . 98 D C . 51065 2 437 . 2 . 2 98 98 ASP CA C 13 51.36 . . . . . . . . 98 D CA . 51065 2 438 . 2 . 2 98 98 ASP CB C 13 38.217 . . . . . . . . 98 D CB . 51065 2 439 . 2 . 2 99 99 GLU H H 1 8.526 . . . . . . . . 99 E H . 51065 2 440 . 2 . 2 99 99 GLU C C 13 174.053 . . . . . . . . 99 E C . 51065 2 441 . 2 . 2 99 99 GLU CA C 13 53.531 . . . . . . . . 99 E CA . 51065 2 442 . 2 . 2 99 99 GLU CB C 13 26.782 . . . . . . . . 99 E CB . 51065 2 443 . 2 . 2 99 99 GLU N N 15 120.284 . . . . . . . . 99 E N . 51065 2 444 . 2 . 2 100 100 GLY H H 1 8.323 . . . . . . . . 100 G H . 51065 2 445 . 2 . 2 100 100 GLY CA C 13 41.503 . . . . . . . . 100 G CA . 51065 2 446 . 2 . 2 100 100 GLY N N 15 108.929 . . . . . . . . 100 G N . 51065 2 447 . 2 . 2 101 101 PRO C C 13 175.043 . . . . . . . . 101 P C . 51065 2 448 . 2 . 2 101 101 PRO CA C 13 60.63 . . . . . . . . 101 P CA . 51065 2 449 . 2 . 2 101 101 PRO CB C 13 28.518 . . . . . . . . 101 P CB . 51065 2 450 . 2 . 2 102 102 GLY H H 1 8.517 . . . . . . . . 102 G H . 51065 2 451 . 2 . 2 102 102 GLY C C 13 171.309 . . . . . . . . 102 G C . 51065 2 452 . 2 . 2 102 102 GLY CA C 13 42.354 . . . . . . . . 102 G CA . 51065 2 453 . 2 . 2 102 102 GLY N N 15 108.173 . . . . . . . . 102 G N . 51065 2 454 . 2 . 2 103 103 HIS H H 1 8.078 . . . . . . . . 103 H H . 51065 2 455 . 2 . 2 103 103 HIS C C 13 171.94 . . . . . . . . 103 H C . 51065 2 456 . 2 . 2 103 103 HIS CA C 13 53.213 . . . . . . . . 103 H CA . 51065 2 457 . 2 . 2 103 103 HIS CB C 13 27.275 . . . . . . . . 103 H CB . 51065 2 458 . 2 . 2 103 103 HIS N N 15 118.219 . . . . . . . . 103 H N . 51065 2 459 . 2 . 2 104 104 HIS H H 1 8.337 . . . . . . . . 104 H H . 51065 2 460 . 2 . 2 104 104 HIS C C 13 171.517 . . . . . . . . 104 H C . 51065 2 461 . 2 . 2 104 104 HIS CA C 13 51.072 . . . . . . . . 104 H CA . 51065 2 462 . 2 . 2 104 104 HIS CB C 13 28.939 . . . . . . . . 104 H CB . 51065 2 463 . 2 . 2 104 104 HIS N N 15 124.188 . . . . . . . . 104 H N . 51065 2 464 . 2 . 2 105 105 HIS H H 1 8.146 . . . . . . . . 105 H H . 51065 2 465 . 2 . 2 105 105 HIS CA C 13 50.85 . . . . . . . . 105 H CA . 51065 2 466 . 2 . 2 105 105 HIS CB C 13 30.062 . . . . . . . . 105 H CB . 51065 2 467 . 2 . 2 105 105 HIS N N 15 121.716 . . . . . . . . 105 H N . 51065 2 468 . 2 . 2 107 107 PRO C C 13 174.756 . . . . . . . . 107 P C . 51065 2 469 . 2 . 2 107 107 PRO CA C 13 60.245 . . . . . . . . 107 P CA . 51065 2 470 . 2 . 2 107 107 PRO CB C 13 28.701 . . . . . . . . 107 P CB . 51065 2 471 . 2 . 2 108 108 GLY H H 1 8.555 . . . . . . . . 108 G H . 51065 2 472 . 2 . 2 108 108 GLY C C 13 171.466 . . . . . . . . 108 G C . 51065 2 473 . 2 . 2 108 108 GLY CA C 13 42.264 . . . . . . . . 108 G CA . 51065 2 474 . 2 . 2 108 108 GLY N N 15 108.863 . . . . . . . . 108 G N . 51065 2 475 . 2 . 2 109 109 LEU H H 1 8.218 . . . . . . . . 109 L H . 51065 2 476 . 2 . 2 109 109 LEU C C 13 175.382 . . . . . . . . 109 L C . 51065 2 477 . 2 . 2 109 109 LEU CA C 13 52.395 . . . . . . . . 109 L CA . 51065 2 478 . 2 . 2 109 109 LEU CB C 13 38.704 . . . . . . . . 109 L CB . 51065 2 479 . 2 . 2 109 109 LEU N N 15 121.201 . . . . . . . . 109 L N . 51065 2 480 . 2 . 2 110 110 GLY H H 1 8.543 . . . . . . . . 110 G H . 51065 2 481 . 2 . 2 110 110 GLY C C 13 171.33 . . . . . . . . 110 G C . 51065 2 482 . 2 . 2 110 110 GLY CA C 13 42.398 . . . . . . . . 110 G CA . 51065 2 483 . 2 . 2 110 110 GLY N N 15 109.405 . . . . . . . . 110 G N . 51065 2 484 . 2 . 2 111 111 GLU H H 1 8.275 . . . . . . . . 111 E H . 51065 2 485 . 2 . 2 111 111 GLU C C 13 174.26 . . . . . . . . 111 E C . 51065 2 486 . 2 . 2 111 111 GLU CA C 13 53.54 . . . . . . . . 111 E CA . 51065 2 487 . 2 . 2 111 111 GLU CB C 13 26.86 . . . . . . . . 111 E CB . 51065 2 488 . 2 . 2 111 111 GLU N N 15 119.855 . . . . . . . . 111 E N . 51065 2 489 . 2 . 2 112 112 GLY H H 1 8.502 . . . . . . . . 112 G H . 51065 2 490 . 2 . 2 112 112 GLY C C 13 171.062 . . . . . . . . 112 G C . 51065 2 491 . 2 . 2 112 112 GLY CA C 13 42.306 . . . . . . . . 112 G CA . 51065 2 492 . 2 . 2 112 112 GLY N N 15 109.286 . . . . . . . . 112 G N . 51065 2 493 . 2 . 2 113 113 THR H H 1 8.09 . . . . . . . . 113 T H . 51065 2 494 . 2 . 2 113 113 THR CA C 13 56.639 . . . . . . . . 113 T CA . 51065 2 495 . 2 . 2 113 113 THR CB C 13 66.72 . . . . . . . . 113 T CB . 51065 2 496 . 2 . 2 113 113 THR N N 15 115.859 . . . . . . . . 113 T N . 51065 2 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 51065 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'Assignment of S100A9 in Calprotectin' _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 10 '2D 1H-15N HSQC' . . . 51065 3 11 '2D 1H-15N HSQC' . . . 51065 3 12 '2D 1H-15N HSQC' . . . 51065 3 13 '2D 1H-15N HSQC' . . . 51065 3 14 '2D 1H-15N HSQC' . . . 51065 3 15 '2D 1H-15N TROSY' . . . 51065 3 16 '3D HNCACB' . . . 51065 3 17 '3D HNCO' . . . 51065 3 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51065 3 2 $software_2 . . 51065 3 4 $software_4 . . 51065 3 5 $software_5 . . 51065 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 . 2 107 107 PRO C C 13 174.04 . . . . . . . . 107 P C . 51065 3 2 . 2 . 2 107 107 PRO CA C 13 59.776 . . . . . . . . 107 P CA . 51065 3 3 . 2 . 2 107 107 PRO CB C 13 30.864 . . . . . . . . 107 P CB . 51065 3 4 . 2 . 2 108 108 GLY H H 1 8.644 . . . . . . . . 108 G H . 51065 3 5 . 2 . 2 108 108 GLY C C 13 171.182 . . . . . . . . 108 G C . 51065 3 6 . 2 . 2 108 108 GLY CA C 13 42.311 . . . . . . . . 108 G CA . 51065 3 7 . 2 . 2 108 108 GLY N N 15 109.594 . . . . . . . . 108 G N . 51065 3 8 . 2 . 2 109 109 LEU H H 1 8.417 . . . . . . . . 109 L H . 51065 3 9 . 2 . 2 109 109 LEU CA C 13 52.539 . . . . . . . . 109 L CA . 51065 3 10 . 2 . 2 109 109 LEU CB C 13 38.701 . . . . . . . . 109 L CB . 51065 3 11 . 2 . 2 109 109 LEU N N 15 121.318 . . . . . . . . 109 L N . 51065 3 12 . 2 . 2 111 111 GLU C C 13 174.17 . . . . . . . . 111 E C . 51065 3 13 . 2 . 2 112 112 GLY H H 1 8.517 . . . . . . . . 112 G H . 51065 3 14 . 2 . 2 112 112 GLY C C 13 170.212 . . . . . . . . 112 G C . 51065 3 15 . 2 . 2 112 112 GLY CA C 13 42.408 . . . . . . . . 112 G CA . 51065 3 16 . 2 . 2 112 112 GLY N N 15 109.582 . . . . . . . . 112 G N . 51065 3 17 . 2 . 2 113 113 THR H H 1 7.76 . . . . . . . . 113 T H . 51065 3 18 . 2 . 2 113 113 THR CA C 13 55.82 . . . . . . . . 113 T CA . 51065 3 19 . 2 . 2 113 113 THR CB C 13 67.295 . . . . . . . . 113 T CB . 51065 3 20 . 2 . 2 113 113 THR N N 15 113.002 . . . . . . . . 113 T N . 51065 3 stop_ save_