data_16682 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Lipocalin Q83 is a Siderocalin ; _BMRB_accession_number 16682 _BMRB_flat_file_name bmr16682.str _Entry_type original _Submission_date 2010-01-18 _Accession_date 2010-01-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Coudevylle Nicolas . . 2 Geist Leonhard . . 3 Hartl Markus . . 4 Kontaxis Georg . . 5 Bister Klaus . . 6 Konrat Robert . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 515 "13C chemical shifts" 554 "15N chemical shifts" 137 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-01-18 update BMRB 'update entry citation' 2010-10-18 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The v-myc-induced Q83 lipocalin is a siderocalin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20826777 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Coudevylle Nicolas . . 2 Geist Leonhard . . 3 Hotzinger Matthias . . 4 Hartl Markus . . 5 Kontaxis Georg . . 6 Bister Klaus . . 7 Konrat Robert . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 285 _Journal_issue 53 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 41646 _Page_last 41652 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Q83/[GaIII(Ent)]3- _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Q83 $Q83 Enterobactin $EB4 Gallium $GA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Q83 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Q83 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 157 _Mol_residue_sequence ; MTVPDRSEIAGKWYVVALAS NTEFFLREKDKMKMAMARIS FLGEDELKVSYAVPKPNGCR KWETTFKKTSDDGEVYYSEE AKKKVEVLDTDYKSYAVIYA TRVKDGRTLHMMRLYSRSPE VSPAATAIFRKLAGERNYTD EMVAMLPRQEECTVDEV ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 VAL 4 PRO 5 ASP 6 ARG 7 SER 8 GLU 9 ILE 10 ALA 11 GLY 12 LYS 13 TRP 14 TYR 15 VAL 16 VAL 17 ALA 18 LEU 19 ALA 20 SER 21 ASN 22 THR 23 GLU 24 PHE 25 PHE 26 LEU 27 ARG 28 GLU 29 LYS 30 ASP 31 LYS 32 MET 33 LYS 34 MET 35 ALA 36 MET 37 ALA 38 ARG 39 ILE 40 SER 41 PHE 42 LEU 43 GLY 44 GLU 45 ASP 46 GLU 47 LEU 48 LYS 49 VAL 50 SER 51 TYR 52 ALA 53 VAL 54 PRO 55 LYS 56 PRO 57 ASN 58 GLY 59 CYS 60 ARG 61 LYS 62 TRP 63 GLU 64 THR 65 THR 66 PHE 67 LYS 68 LYS 69 THR 70 SER 71 ASP 72 ASP 73 GLY 74 GLU 75 VAL 76 TYR 77 TYR 78 SER 79 GLU 80 GLU 81 ALA 82 LYS 83 LYS 84 LYS 85 VAL 86 GLU 87 VAL 88 LEU 89 ASP 90 THR 91 ASP 92 TYR 93 LYS 94 SER 95 TYR 96 ALA 97 VAL 98 ILE 99 TYR 100 ALA 101 THR 102 ARG 103 VAL 104 LYS 105 ASP 106 GLY 107 ARG 108 THR 109 LEU 110 HIS 111 MET 112 MET 113 ARG 114 LEU 115 TYR 116 SER 117 ARG 118 SER 119 PRO 120 GLU 121 VAL 122 SER 123 PRO 124 ALA 125 ALA 126 THR 127 ALA 128 ILE 129 PHE 130 ARG 131 LYS 132 LEU 133 ALA 134 GLY 135 GLU 136 ARG 137 ASN 138 TYR 139 THR 140 ASP 141 GLU 142 MET 143 VAL 144 ALA 145 MET 146 LEU 147 PRO 148 ARG 149 GLN 150 GLU 151 GLU 152 CYS 153 THR 154 VAL 155 ASP 156 GLU 157 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17577 Q83 100.00 157 100.00 100.00 2.18e-110 BMRB 4664 Q83 100.00 157 100.00 100.00 2.18e-110 PDB 1JZU "Cell Transformation By The Myc Oncogene Activates Expression Of A Lipocalin: Analysis Of The Gene (Q83) And Solution Structure " 100.00 157 100.00 100.00 2.18e-110 PDB 2KT4 "Lipocalin Q83 Is A Siderocalin" 100.00 157 100.00 100.00 2.18e-110 PDB 2LBV "Siderocalin Q83 Reveals A Dual Ligand Binding Mode" 100.00 157 100.00 100.00 2.18e-110 GB AAF35894 "lipocalin Q83 [Coturnix coturnix]" 99.36 178 100.00 100.00 6.85e-110 GB AAK31634 "lipocalin Q83 [Coturnix coturnix]" 99.36 178 99.36 100.00 2.96e-109 SP Q9I9P7 "RecName: Full=Extracellular fatty acid-binding protein; Short=Ex-FABP; AltName: Full=Lipocalin Q83; Flags: Precursor" 99.36 178 100.00 100.00 6.85e-110 stop_ save_ ############# # Ligands # ############# save_EB4 _Saveframe_category ligand _Mol_type non-polymer _Name_common "EB4 (N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(2,3-dihydroxybenzamide))" _BMRB_code . _PDB_code EB4 _Molecular_mass 669.546 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Dec 2 13:09:42 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O6 O6 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? N1 N1 N . 0 . ? C5 C5 C . 0 . ? C4 C4 C . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C6 C6 C . 0 . ? C8 C8 C . 0 . ? N2 N2 N . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? O3 O3 O . 0 . ? N3 N3 N . 0 . ? C16 C16 C . 0 . ? C7 C7 C . 0 . ? C3 C3 C . 0 . ? C11 C11 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C12 C12 C . 0 . ? C15 C15 C . 0 . ? C14 C14 C . 0 . ? C13 C13 C . 0 . ? O7 O7 O . 0 . ? C19 C19 C . 0 . ? C22 C22 C . 0 . ? C25 C25 C . 0 . ? O10 O10 O . 0 . ? O15 O15 O . 0 . ? C30 C30 C . 0 . ? C24 C24 C . 0 . ? C21 C21 C . 0 . ? C18 C18 C . 0 . ? O9 O9 O . 0 . ? C27 C27 C . 0 . ? O12 O12 O . 0 . ? C28 C28 C . 0 . ? O13 O13 O . 0 . ? C26 C26 C . 0 . ? O11 O11 O . 0 . ? C23 C23 C . 0 . ? C29 C29 C . 0 . ? O14 O14 O . 0 . ? C20 C20 C . 0 . ? O8 O8 O . 0 . ? C17 C17 C . 0 . ? HO6 HO6 H . 0 . ? HO4 HO4 H . 0 . ? HO5 HO5 H . 0 . ? HN1 HN1 H . 0 . ? H8 H8 H . 0 . ? HN2 HN2 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? HO3 HO3 H . 0 . ? HN3 HN3 H . 0 . ? H7 H7 H . 0 . ? H11 H11 H . 0 . ? HO1 HO1 H . 0 . ? HO2 HO2 H . 0 . ? H12 H12 H . 0 . ? H15 H15 H . 0 . ? H14 H14 H . 0 . ? H13 H13 H . 0 . ? H22 H22 H . 0 . ? H30 H30 H . 0 . ? H30A H30A H . 0 . ? H24 H24 H . 0 . ? H28 H28 H . 0 . ? H28A H28A H . 0 . ? H23 H23 H . 0 . ? H29 H29 H . 0 . ? H29A H29A H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING O6 C6 ? ? SING O6 HO6 ? ? SING O4 HO4 ? ? SING O5 C5 ? ? SING O5 HO5 ? ? SING N1 C22 ? ? SING N1 HN1 ? ? DOUB C5 C2 ? ? SING C5 C8 ? ? SING C4 O4 ? ? SING C4 C1 ? ? SING C1 O1 ? ? SING C2 C17 ? ? SING C6 C3 ? ? DOUB C8 C11 ? ? SING C8 H8 ? ? SING N2 C23 ? ? SING N2 HN2 ? ? DOUB C9 C6 ? ? SING C9 C12 ? ? SING C9 H9 ? ? SING C10 C7 ? ? DOUB C10 C13 ? ? SING C10 H10 ? ? SING O3 HO3 ? ? SING N3 C21 ? ? SING N3 C24 ? ? SING N3 HN3 ? ? DOUB C16 C1 ? ? SING C16 C19 ? ? DOUB C7 C4 ? ? SING C7 H7 ? ? SING C3 O3 ? ? DOUB C3 C18 ? ? SING C11 C14 ? ? SING C11 H11 ? ? SING O1 HO1 ? ? SING O2 C2 ? ? SING O2 HO2 ? ? DOUB C12 C15 ? ? SING C12 H12 ? ? SING C15 C18 ? ? SING C15 H15 ? ? SING C14 H14 ? ? SING C13 C16 ? ? SING C13 H13 ? ? DOUB O7 C19 ? ? SING C19 N1 ? ? SING C22 C25 ? ? SING C22 C28 ? ? SING C22 H22 ? ? SING C25 O15 ? ? DOUB O10 C25 ? ? SING O15 C30 ? ? SING C30 C24 ? ? SING C30 H30 ? ? SING C30 H30A ? ? SING C24 H24 ? ? DOUB C21 O9 ? ? SING C18 C21 ? ? SING C27 C24 ? ? SING C27 O14 ? ? DOUB O12 C27 ? ? SING C28 H28 ? ? SING C28 H28A ? ? SING O13 C28 ? ? SING O13 C26 ? ? SING C26 C23 ? ? DOUB O11 C26 ? ? SING C23 C29 ? ? SING C23 H23 ? ? SING C29 O14 ? ? SING C29 H29 ? ? SING C29 H29A ? ? SING C20 N2 ? ? DOUB O8 C20 ? ? DOUB C17 C14 ? ? SING C17 C20 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_GA _Saveframe_category ligand _Mol_type non-polymer _Name_common "GA (GALLIUM (III) ION)" _BMRB_code . _PDB_code GA _Molecular_mass 69.723 _Mol_charge 3 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Dec 2 13:10:48 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons GA GA GA . 3 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Q83 'common quail' 9091 Eukaryota Metazoa Coturnix coturnix stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Q83 'recombinant technology' . Escherichia coli . pET3d stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Q83 1 mM '[U-95% 13C; U-95% 15N]' $EB4 1 mM 'natural abundance' $GA 1 mM 'natural abundance' DTT 0.5 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_IPAP_10 _Saveframe_category NMR_applied_experiment _Experiment_name IPAP _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 70 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label TMP C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 $entry_citation $entry_citation TMP H 1 'methyl protons' ppm 0 internal direct . . . 1 $entry_citation $entry_citation TMP N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Q83 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 10 10 ALA H H 7.44 0.02 1 2 10 10 ALA HA H 4.07 0.02 1 3 10 10 ALA HB H 1.69 0.02 1 4 10 10 ALA C C 177.5 0.3 1 5 10 10 ALA CA C 53.3 0.3 1 6 10 10 ALA CB C 21.2 0.3 1 7 10 10 ALA N N 121.1 0.3 1 8 11 11 GLY H H 9.54 0.02 1 9 11 11 GLY C C 173.7 0.3 1 10 11 11 GLY CA C 44.8 0.3 1 11 11 11 GLY N N 108.5 0.3 1 12 12 12 LYS H H 8.65 0.02 1 13 12 12 LYS HA H 4.45 0.02 1 14 12 12 LYS HB2 H 1.52 0.02 1 15 12 12 LYS C C 175.9 0.3 1 16 12 12 LYS CA C 58.9 0.3 1 17 12 12 LYS CB C 34.7 0.3 1 18 12 12 LYS CD C 30.5 0.3 1 19 12 12 LYS CE C 42.7 0.3 1 20 12 12 LYS CG C 26.4 0.3 1 21 12 12 LYS N N 121.0 0.3 1 22 13 13 TRP H H 9.22 0.02 1 23 13 13 TRP HA H 4.70 0.02 1 24 13 13 TRP HB2 H 3.35 0.02 2 25 13 13 TRP HB3 H 2.82 0.02 2 26 13 13 TRP HD1 H 7.12 0.02 1 27 13 13 TRP HE1 H 10.49 0.02 1 28 13 13 TRP HH2 H 6.51 0.02 1 29 13 13 TRP HZ2 H 7.17 0.02 1 30 13 13 TRP C C 173.3 0.3 1 31 13 13 TRP CA C 57.5 0.3 1 32 13 13 TRP CB C 35.4 0.3 1 33 13 13 TRP CD1 C 127.4 0.3 1 34 13 13 TRP CH2 C 122.5 0.3 1 35 13 13 TRP CZ2 C 114.5 0.3 1 36 13 13 TRP N N 126.2 0.3 1 37 13 13 TRP NE1 N 130.2 0.3 1 38 14 14 TYR H H 9.60 0.02 1 39 14 14 TYR HA H 5.09 0.02 1 40 14 14 TYR HB2 H 2.95 0.02 2 41 14 14 TYR HB3 H 2.81 0.02 2 42 14 14 TYR C C 175.4 0.3 1 43 14 14 TYR CA C 59.2 0.3 1 44 14 14 TYR CB C 41.5 0.3 1 45 14 14 TYR CD1 C 133.5 0.3 1 46 14 14 TYR CE1 C 117.8 0.3 1 47 14 14 TYR N N 119.4 0.3 1 48 15 15 VAL HG2 H 0.52 0.02 1 49 15 15 VAL CG2 C 19.5 0.3 1 50 16 16 VAL H H 8.49 0.02 1 51 16 16 VAL HA H 4.65 0.02 1 52 16 16 VAL HB H 2.53 0.02 1 53 16 16 VAL HG1 H 1.12 0.02 1 54 16 16 VAL HG2 H 0.79 0.02 1 55 16 16 VAL C C 175.9 0.3 1 56 16 16 VAL CA C 63.3 0.3 1 57 16 16 VAL CB C 34.0 0.3 1 58 16 16 VAL CG1 C 23.5 0.3 1 59 16 16 VAL CG2 C 19.7 0.3 1 60 16 16 VAL N N 114.6 0.3 1 61 17 17 ALA H H 7.78 0.02 1 62 17 17 ALA HA H 5.38 0.02 1 63 17 17 ALA HB H 1.09 0.02 1 64 17 17 ALA C C 174.2 0.3 1 65 17 17 ALA CA C 53.0 0.3 1 66 17 17 ALA CB C 24.1 0.3 1 67 17 17 ALA N N 122.9 0.3 1 68 18 18 LEU H H 8.65 0.02 1 69 18 18 LEU HA H 5.46 0.02 1 70 18 18 LEU HB2 H 1.81 0.02 2 71 18 18 LEU HB3 H 1.64 0.02 2 72 18 18 LEU HD2 H 0.89 0.02 1 73 18 18 LEU HG H 1.57 0.02 1 74 18 18 LEU C C 176.1 0.3 1 75 18 18 LEU CA C 54.2 0.3 1 76 18 18 LEU CB C 49.6 0.3 1 77 18 18 LEU CD1 C 28.4 0.3 1 78 18 18 LEU CD2 C 23.5 0.3 1 79 18 18 LEU CG C 28.3 0.3 1 80 18 18 LEU N N 118.6 0.3 1 81 19 19 ALA H H 8.60 0.02 1 82 19 19 ALA HA H 5.49 0.02 1 83 19 19 ALA HB H 0.73 0.02 1 84 19 19 ALA C C 174.4 0.3 1 85 19 19 ALA CA C 52.4 0.3 1 86 19 19 ALA CB C 22.7 0.3 1 87 19 19 ALA N N 121.1 0.3 1 88 20 20 SER H H 7.48 0.02 1 89 20 20 SER HA H 3.93 0.02 1 90 20 20 SER C C 170.7 0.3 1 91 20 20 SER CA C 57.2 0.3 1 92 20 20 SER CB C 64.3 0.3 1 93 20 20 SER N N 114.3 0.3 1 94 21 21 ASN H H 8.04 0.02 1 95 21 21 ASN HA H 5.23 0.02 1 96 21 21 ASN HB2 H 3.49 0.02 2 97 21 21 ASN HB3 H 3.21 0.02 2 98 21 21 ASN HD21 H 7.62 0.02 1 99 21 21 ASN HD22 H 6.99 0.02 1 100 21 21 ASN C C 176.5 0.3 1 101 21 21 ASN CA C 52.5 0.3 1 102 21 21 ASN CB C 40.2 0.3 1 103 21 21 ASN N N 117.6 0.3 1 104 21 21 ASN ND2 N 111.5 0.3 1 105 22 22 THR H H 8.10 0.02 1 106 22 22 THR HA H 4.42 0.02 1 107 22 22 THR HB H 4.73 0.02 1 108 22 22 THR HG2 H 1.68 0.02 1 109 22 22 THR C C 174.8 0.3 1 110 22 22 THR CA C 63.2 0.3 1 111 22 22 THR CB C 71.8 0.3 1 112 22 22 THR CG2 C 24.0 0.3 1 113 22 22 THR N N 112.0 0.3 1 114 23 23 GLU H H 8.98 0.02 1 115 23 23 GLU HA H 4.75 0.02 1 116 23 23 GLU C C 178.8 0.3 1 117 23 23 GLU CA C 61.3 0.3 1 118 23 23 GLU CB C 30.4 0.3 1 119 23 23 GLU CG C 37.5 0.3 1 120 23 23 GLU N N 122.7 0.3 1 121 24 24 PHE H H 8.61 0.02 1 122 24 24 PHE HA H 3.98 0.02 1 123 24 24 PHE HB2 H 3.28 0.02 2 124 24 24 PHE HB3 H 2.96 0.02 2 125 24 24 PHE C C 175.9 0.3 1 126 24 24 PHE CA C 63.0 0.3 1 127 24 24 PHE CB C 40.7 0.3 1 128 24 24 PHE N N 118.2 0.3 1 129 25 25 PHE H H 7.74 0.02 1 130 25 25 PHE HA H 3.87 0.02 1 131 25 25 PHE C C 176.5 0.3 1 132 25 25 PHE CA C 62.8 0.3 1 133 25 25 PHE CB C 40.4 0.3 1 134 25 25 PHE N N 119.1 0.3 1 135 26 26 LEU H H 8.34 0.02 1 136 26 26 LEU HA H 3.72 0.02 1 137 26 26 LEU HB2 H 1.88 0.02 2 138 26 26 LEU HB3 H 1.47 0.02 2 139 26 26 LEU HD1 H 1.10 0.02 1 140 26 26 LEU HD2 H 0.94 0.02 1 141 26 26 LEU C C 179.2 0.3 1 142 26 26 LEU CA C 58.6 0.3 1 143 26 26 LEU CB C 42.0 0.3 1 144 26 26 LEU CD1 C 24.0 0.3 1 145 26 26 LEU CD2 C 26.7 0.3 1 146 26 26 LEU N N 115.9 0.3 1 147 27 27 ARG H H 7.70 0.02 1 148 27 27 ARG HA H 4.11 0.02 1 149 27 27 ARG C C 178.4 0.3 1 150 27 27 ARG CA C 59.2 0.3 1 151 27 27 ARG CB C 32.1 0.3 1 152 27 27 ARG CD C 44.5 0.3 1 153 27 27 ARG CG C 28.5 0.3 1 154 27 27 ARG N N 116.9 0.3 1 155 28 28 GLU H H 7.71 0.02 1 156 28 28 GLU HA H 4.36 0.02 1 157 28 28 GLU C C 178.2 0.3 1 158 28 28 GLU CA C 56.7 0.3 1 159 28 28 GLU CB C 30.9 0.3 1 160 28 28 GLU CG C 35.6 0.3 1 161 28 28 GLU N N 116.1 0.3 1 162 29 29 LYS H H 7.88 0.02 1 163 29 29 LYS HA H 4.32 0.02 1 164 29 29 LYS HB2 H 1.11 0.02 2 165 29 29 LYS HB3 H 0.86 0.02 2 166 29 29 LYS C C 177.9 0.3 1 167 29 29 LYS CA C 59.9 0.3 1 168 29 29 LYS CB C 31.4 0.3 1 169 29 29 LYS CE C 43.0 0.3 1 170 29 29 LYS N N 120.5 0.3 1 171 30 30 ASP H H 8.38 0.02 1 172 30 30 ASP HA H 4.39 0.02 1 173 30 30 ASP HB2 H 2.70 0.02 2 174 30 30 ASP HB3 H 2.61 0.02 2 175 30 30 ASP C C 177.0 0.3 1 176 30 30 ASP CA C 57.2 0.3 1 177 30 30 ASP CB C 40.6 0.3 1 178 30 30 ASP N N 118.9 0.3 1 179 31 31 LYS H H 8.14 0.02 1 180 31 31 LYS HA H 4.39 0.02 1 181 31 31 LYS C C 177.2 0.3 1 182 31 31 LYS CA C 57.0 0.3 1 183 31 31 LYS CB C 34.2 0.3 1 184 31 31 LYS CD C 30.2 0.3 1 185 31 31 LYS CE C 43.1 0.3 1 186 31 31 LYS CG C 25.9 0.3 1 187 31 31 LYS N N 118.1 0.3 1 188 32 32 MET H H 7.21 0.02 1 189 32 32 MET HA H 4.52 0.02 1 190 32 32 MET HE H 2.04 0.02 1 191 32 32 MET C C 176.2 0.3 1 192 32 32 MET CA C 58.0 0.3 1 193 32 32 MET CB C 33.5 0.3 1 194 32 32 MET CE C 20.9 0.3 1 195 32 32 MET CG C 35.5 0.3 1 196 32 32 MET N N 120.5 0.3 1 197 33 33 LYS H H 8.52 0.02 1 198 33 33 LYS HA H 4.63 0.02 1 199 33 33 LYS C C 173.0 0.3 1 200 33 33 LYS CA C 56.1 0.3 1 201 33 33 LYS CB C 39.1 0.3 1 202 33 33 LYS N N 120.1 0.3 1 203 34 34 MET H H 8.34 0.02 1 204 34 34 MET HA H 4.13 0.02 1 205 34 34 MET HB2 H 2.16 0.02 2 206 34 34 MET HB3 H 2.06 0.02 2 207 34 34 MET HE H 2.26 0.02 1 208 34 34 MET HG2 H 3.01 0.02 2 209 34 34 MET HG3 H 2.80 0.02 2 210 34 34 MET C C 173.8 0.3 1 211 34 34 MET CA C 59.5 0.3 1 212 34 34 MET CB C 35.7 0.3 1 213 34 34 MET CE C 18.5 0.3 1 214 34 34 MET CG C 32.1 0.3 1 215 34 34 MET N N 118.5 0.3 1 216 35 35 ALA H H 7.57 0.02 1 217 35 35 ALA HA H 5.26 0.02 1 218 35 35 ALA HB H 1.87 0.02 1 219 35 35 ALA C C 176.1 0.3 1 220 35 35 ALA CA C 50.6 0.3 1 221 35 35 ALA CB C 23.7 0.3 1 222 35 35 ALA N N 126.6 0.3 1 223 36 36 MET H H 8.91 0.02 1 224 36 36 MET HA H 5.05 0.02 1 225 36 36 MET HE H 2.09 0.02 1 226 36 36 MET C C 172.6 0.3 1 227 36 36 MET CA C 56.1 0.3 1 228 36 36 MET CB C 39.7 0.3 1 229 36 36 MET CE C 19.0 0.3 1 230 36 36 MET CG C 33.8 0.3 1 231 36 36 MET N N 118.2 0.3 1 232 37 37 ALA H H 8.73 0.02 1 233 37 37 ALA HA H 5.27 0.02 1 234 37 37 ALA HB H 0.81 0.02 1 235 37 37 ALA C C 175.4 0.3 1 236 37 37 ALA CA C 51.2 0.3 1 237 37 37 ALA CB C 24.4 0.3 1 238 37 37 ALA N N 122.8 0.3 1 239 38 38 ARG H H 9.13 0.02 1 240 38 38 ARG HA H 5.15 0.02 1 241 38 38 ARG HB2 H 1.67 0.02 2 242 38 38 ARG HB3 H 1.32 0.02 2 243 38 38 ARG C C 174.9 0.3 1 244 38 38 ARG CA C 55.2 0.3 1 245 38 38 ARG CB C 34.1 0.3 1 246 38 38 ARG CD C 44.0 0.3 1 247 38 38 ARG CG C 28.9 0.3 1 248 38 38 ARG N N 121.0 0.3 1 249 39 39 ILE H H 9.18 0.02 1 250 39 39 ILE HA H 4.76 0.02 1 251 39 39 ILE HB H 1.66 0.02 1 252 39 39 ILE HD1 H -0.19 0.02 1 253 39 39 ILE HG12 H 1.22 0.02 2 254 39 39 ILE HG13 H 0.64 0.02 2 255 39 39 ILE HG2 H 0.52 0.02 1 256 39 39 ILE C C 175.1 0.3 1 257 39 39 ILE CA C 60.2 0.3 1 258 39 39 ILE CB C 41.4 0.3 1 259 39 39 ILE CD1 C 25.3 0.3 1 260 39 39 ILE CG1 C 29.3 0.3 1 261 39 39 ILE CG2 C 18.7 0.3 1 262 39 39 ILE N N 128.7 0.3 1 263 41 41 PHE H H 9.15 0.02 1 264 41 41 PHE HA H 4.87 0.02 1 265 41 41 PHE HB2 H 3.26 0.02 2 266 41 41 PHE HB3 H 2.83 0.02 2 267 41 41 PHE C C 175.9 0.3 1 268 41 41 PHE CA C 60.0 0.3 1 269 41 41 PHE CB C 40.9 0.3 1 270 41 41 PHE CD1 C 132.1 0.3 1 271 41 41 PHE CE1 C 131.0 0.3 1 272 41 41 PHE N N 123.6 0.3 1 273 42 42 LEU H H 8.46 0.02 1 274 42 42 LEU HA H 4.59 0.02 1 275 42 42 LEU HB2 H 1.64 0.02 2 276 42 42 LEU HB3 H 1.51 0.02 2 277 42 42 LEU HD1 H 0.85 0.02 1 278 42 42 LEU HD2 H 0.81 0.02 1 279 42 42 LEU HG H 1.19 0.02 1 280 42 42 LEU C C 176.4 0.3 1 281 42 42 LEU CA C 55.5 0.3 1 282 42 42 LEU CB C 43.7 0.3 1 283 42 42 LEU CD1 C 26.8 0.3 1 284 42 42 LEU CD2 C 24.5 0.3 1 285 42 42 LEU CG C 28.5 0.3 1 286 42 42 LEU N N 125.9 0.3 1 287 43 43 GLY H H 8.26 0.02 1 288 43 43 GLY C C 173.7 0.3 1 289 43 43 GLY CA C 45.9 0.3 1 290 43 43 GLY N N 108.5 0.3 1 291 44 44 GLU H H 8.85 0.02 1 292 44 44 GLU HA H 4.11 0.02 1 293 44 44 GLU C C 177.2 0.3 1 294 44 44 GLU CA C 59.6 0.3 1 295 44 44 GLU CB C 30.8 0.3 1 296 44 44 GLU CG C 37.3 0.3 1 297 44 44 GLU N N 119.6 0.3 1 298 45 45 ASP H H 8.40 0.02 1 299 45 45 ASP HA H 4.87 0.02 1 300 45 45 ASP HB2 H 3.07 0.02 2 301 45 45 ASP HB3 H 2.82 0.02 2 302 45 45 ASP C C 174.5 0.3 1 303 45 45 ASP CA C 54.8 0.3 1 304 45 45 ASP CB C 42.7 0.3 1 305 45 45 ASP N N 114.7 0.3 1 306 46 46 GLU H H 7.54 0.02 1 307 46 46 GLU HA H 5.46 0.02 1 308 46 46 GLU C C 174.8 0.3 1 309 46 46 GLU CA C 56.7 0.3 1 310 46 46 GLU CB C 34.7 0.3 1 311 46 46 GLU CG C 38.1 0.3 1 312 46 46 GLU N N 118.8 0.3 1 313 47 47 LEU H H 8.90 0.02 1 314 47 47 LEU HA H 4.72 0.02 1 315 47 47 LEU HB2 H 1.12 0.02 2 316 47 47 LEU HB3 H 0.89 0.02 2 317 47 47 LEU HD1 H 0.14 0.02 1 318 47 47 LEU HD2 H 0.05 0.02 1 319 47 47 LEU HG H 1.27 0.02 1 320 47 47 LEU C C 173.9 0.3 1 321 47 47 LEU CA C 55.3 0.3 1 322 47 47 LEU CB C 47.4 0.3 1 323 47 47 LEU CD1 C 26.3 0.3 1 324 47 47 LEU CD2 C 27.3 0.3 1 325 47 47 LEU CG C 27.7 0.3 1 326 47 47 LEU N N 125.4 0.3 1 327 48 48 LYS H H 9.17 0.02 1 328 48 48 LYS HA H 5.13 0.02 1 329 48 48 LYS HB2 H 1.65 0.02 2 330 48 48 LYS HB3 H 1.49 0.02 2 331 48 48 LYS HG2 H 1.22 0.02 2 332 48 48 LYS HG3 H 1.11 0.02 2 333 48 48 LYS C C 174.3 0.3 1 334 48 48 LYS CA C 56.0 0.3 1 335 48 48 LYS CB C 35.9 0.3 1 336 48 48 LYS CD C 30.2 0.3 1 337 48 48 LYS CE C 42.8 0.3 1 338 48 48 LYS CG C 25.9 0.3 1 339 48 48 LYS N N 125.8 0.3 1 340 49 49 VAL H H 9.04 0.02 1 341 49 49 VAL HA H 4.75 0.02 1 342 49 49 VAL HB H 1.84 0.02 1 343 49 49 VAL HG1 H 0.72 0.02 1 344 49 49 VAL HG2 H 0.17 0.02 1 345 49 49 VAL C C 173.8 0.3 1 346 49 49 VAL CA C 61.3 0.3 1 347 49 49 VAL CB C 35.3 0.3 1 348 49 49 VAL CG1 C 23.0 0.3 1 349 49 49 VAL CG2 C 23.5 0.3 1 350 49 49 VAL N N 127.2 0.3 1 351 50 50 SER H H 8.34 0.02 1 352 50 50 SER HA H 4.77 0.02 1 353 50 50 SER HB2 H 3.82 0.02 2 354 50 50 SER HB3 H 3.46 0.02 2 355 50 50 SER CA C 57.3 0.3 1 356 50 50 SER CB C 65.3 0.3 1 357 50 50 SER N N 120.7 0.3 1 358 51 51 TYR H H 8.80 0.02 1 359 51 51 TYR HA H 4.92 0.02 1 360 51 51 TYR C C 176.8 0.3 1 361 51 51 TYR CA C 58.2 0.3 1 362 51 51 TYR CB C 42.6 0.3 1 363 51 51 TYR CE1 C 117.8 0.3 1 364 51 51 TYR N N 122.0 0.3 1 365 52 52 ALA H H 8.35 0.02 1 366 52 52 ALA HA H 4.91 0.02 1 367 52 52 ALA HB H 0.89 0.02 1 368 52 52 ALA C C 174.8 0.3 1 369 52 52 ALA CA C 53.0 0.3 1 370 52 52 ALA CB C 21.9 0.3 1 371 52 52 ALA N N 123.8 0.3 1 372 53 53 VAL H H 9.18 0.02 1 373 53 53 VAL HA H 4.68 0.02 1 374 53 53 VAL HB H 1.82 0.02 1 375 53 53 VAL HG1 H 0.73 0.02 1 376 53 53 VAL HG2 H 0.34 0.02 1 377 53 53 VAL C C 174.2 0.3 1 378 53 53 VAL CA C 59.3 0.3 1 379 53 53 VAL CB C 36.5 0.3 1 380 53 53 VAL CG1 C 21.3 0.3 1 381 53 53 VAL CG2 C 22.4 0.3 1 382 53 53 VAL N N 124.2 0.3 1 383 57 57 ASN H H 8.30 0.02 1 384 57 57 ASN HA H 4.72 0.02 1 385 57 57 ASN HD21 H 7.58 0.02 1 386 57 57 ASN HD22 H 6.89 0.02 1 387 57 57 ASN C C 174.9 0.3 1 388 57 57 ASN CA C 54.0 0.3 1 389 57 57 ASN CB C 39.3 0.3 1 390 57 57 ASN N N 113.2 0.3 1 391 57 57 ASN ND2 N 112.6 0.3 1 392 58 58 GLY H H 7.78 0.02 1 393 58 58 GLY C C 172.0 0.3 1 394 58 58 GLY CA C 46.7 0.3 1 395 58 58 GLY N N 106.9 0.3 1 396 60 60 ARG H H 9.09 0.02 1 397 60 60 ARG HA H 4.58 0.02 1 398 60 60 ARG C C 174.0 0.3 1 399 60 60 ARG CA C 56.5 0.3 1 400 60 60 ARG CB C 32.4 0.3 1 401 60 60 ARG CD C 43.9 0.3 1 402 60 60 ARG CG C 28.9 0.3 1 403 60 60 ARG N N 132.8 0.3 1 404 61 61 LYS H H 8.51 0.02 1 405 61 61 LYS HA H 5.55 0.02 1 406 61 61 LYS HB2 H 1.89 0.02 2 407 61 61 LYS HB3 H 1.67 0.02 2 408 61 61 LYS C C 175.9 0.3 1 409 61 61 LYS CA C 56.2 0.3 1 410 61 61 LYS CB C 36.1 0.3 1 411 61 61 LYS CD C 30.4 0.3 1 412 61 61 LYS CE C 43.7 0.3 1 413 61 61 LYS CG C 26.5 0.3 1 414 61 61 LYS N N 125.6 0.3 1 415 62 62 TRP H H 8.16 0.02 1 416 62 62 TRP HA H 4.86 0.02 1 417 62 62 TRP HD1 H 6.75 0.02 1 418 62 62 TRP HE1 H 9.54 0.02 1 419 62 62 TRP HZ2 H 6.47 0.02 1 420 62 62 TRP C C 171.9 0.3 1 421 62 62 TRP CA C 57.7 0.3 1 422 62 62 TRP CB C 31.3 0.3 1 423 62 62 TRP CD1 C 126.7 0.3 1 424 62 62 TRP CZ2 C 115.5 0.3 1 425 62 62 TRP N N 123.1 0.3 1 426 62 62 TRP NE1 N 130.4 0.3 1 427 63 63 GLU H H 8.37 0.02 1 428 63 63 GLU HA H 5.59 0.02 1 429 63 63 GLU HB2 H 1.87 0.02 2 430 63 63 GLU HB3 H 1.80 0.02 2 431 63 63 GLU C C 175.5 0.3 1 432 63 63 GLU CA C 55.2 0.3 1 433 63 63 GLU CB C 35.0 0.3 1 434 63 63 GLU CG C 36.8 0.3 1 435 63 63 GLU N N 116.9 0.3 1 436 64 64 THR H H 9.01 0.02 1 437 64 64 THR HA H 4.50 0.02 1 438 64 64 THR HB H 3.78 0.02 1 439 64 64 THR HG2 H 0.51 0.02 1 440 64 64 THR C C 171.8 0.3 1 441 64 64 THR CA C 63.0 0.3 1 442 64 64 THR CB C 73.8 0.3 1 443 64 64 THR CG2 C 24.7 0.3 1 444 64 64 THR N N 119.4 0.3 1 445 67 67 LYS H H 8.98 0.02 1 446 67 67 LYS HA H 5.44 0.02 1 447 67 67 LYS HB2 H 2.08 0.02 2 448 67 67 LYS HB3 H 1.90 0.02 2 449 67 67 LYS C C 176.5 0.3 1 450 67 67 LYS CA C 55.5 0.3 1 451 67 67 LYS CB C 37.3 0.3 1 452 67 67 LYS CD C 30.4 0.3 1 453 67 67 LYS CE C 43.2 0.3 1 454 67 67 LYS CG C 26.1 0.3 1 455 67 67 LYS N N 120.6 0.3 1 456 68 68 LYS H H 9.08 0.02 1 457 68 68 LYS HA H 4.88 0.02 1 458 68 68 LYS HB2 H 1.79 0.02 2 459 68 68 LYS HB3 H 1.63 0.02 2 460 68 68 LYS C C 177.4 0.3 1 461 68 68 LYS CA C 58.7 0.3 1 462 68 68 LYS CB C 35.3 0.3 1 463 68 68 LYS CD C 29.9 0.3 1 464 68 68 LYS CE C 44.5 0.3 1 465 68 68 LYS CG C 26.0 0.3 1 466 68 68 LYS N N 129.0 0.3 1 467 69 69 THR H H 8.74 0.02 1 468 69 69 THR HA H 4.71 0.02 1 469 69 69 THR HB H 2.05 0.02 1 470 69 69 THR HG2 H 1.25 0.02 1 471 69 69 THR C C 174.6 0.3 1 472 69 69 THR CA C 61.9 0.3 1 473 69 69 THR CB C 70.8 0.3 1 474 69 69 THR CG2 C 23.9 0.3 1 475 69 69 THR N N 118.7 0.3 1 476 70 70 SER H H 8.41 0.02 1 477 70 70 SER HA H 4.51 0.02 1 478 70 70 SER HB2 H 4.03 0.02 2 479 70 70 SER HB3 H 3.88 0.02 2 480 70 70 SER C C 174.5 0.3 1 481 70 70 SER CA C 59.3 0.3 1 482 70 70 SER CB C 64.4 0.3 1 483 70 70 SER N N 112.0 0.3 1 484 71 71 ASP H H 7.92 0.02 1 485 71 71 ASP HA H 4.38 0.02 1 486 71 71 ASP HB2 H 2.70 0.02 2 487 71 71 ASP HB3 H 2.09 0.02 2 488 71 71 ASP C C 175.6 0.3 1 489 71 71 ASP CA C 56.1 0.3 1 490 71 71 ASP CB C 43.0 0.3 1 491 71 71 ASP N N 121.0 0.3 1 492 72 72 ASP H H 8.49 0.02 1 493 72 72 ASP HA H 4.41 0.02 1 494 72 72 ASP HB2 H 2.63 0.02 2 495 72 72 ASP HB3 H 2.53 0.02 2 496 72 72 ASP C C 175.9 0.3 1 497 72 72 ASP CA C 56.1 0.3 1 498 72 72 ASP CB C 42.1 0.3 1 499 72 72 ASP N N 120.9 0.3 1 500 73 73 GLY H H 8.15 0.02 1 501 73 73 GLY HA2 H 4.01 0.02 2 502 73 73 GLY HA3 H 3.78 0.02 2 503 73 73 GLY C C 172.8 0.3 1 504 73 73 GLY CA C 45.5 0.3 1 505 73 73 GLY N N 109.0 0.3 1 506 74 74 GLU H H 8.74 0.02 1 507 74 74 GLU HA H 4.74 0.02 1 508 74 74 GLU C C 173.6 0.3 1 509 74 74 GLU CA C 55.4 0.3 1 510 74 74 GLU CB C 30.6 0.3 1 511 74 74 GLU CG C 35.4 0.3 1 512 74 74 GLU N N 123.6 0.3 1 513 75 75 VAL H H 7.89 0.02 1 514 75 75 VAL HA H 5.15 0.02 1 515 75 75 VAL HB H 2.03 0.02 1 516 75 75 VAL HG1 H 0.90 0.02 1 517 75 75 VAL HG2 H 0.81 0.02 1 518 75 75 VAL C C 174.1 0.3 1 519 75 75 VAL CA C 62.5 0.3 1 520 75 75 VAL CB C 34.0 0.3 1 521 75 75 VAL CG1 C 23.5 0.3 1 522 75 75 VAL CG2 C 21.7 0.3 1 523 75 75 VAL N N 123.6 0.3 1 524 76 76 TYR H H 9.30 0.02 1 525 76 76 TYR HA H 5.15 0.02 1 526 76 76 TYR HB2 H 2.76 0.02 2 527 76 76 TYR HB3 H 2.43 0.02 2 528 76 76 TYR C C 174.3 0.3 1 529 76 76 TYR CA C 57.8 0.3 1 530 76 76 TYR CB C 43.6 0.3 1 531 76 76 TYR N N 124.9 0.3 1 532 77 77 TYR H H 9.50 0.02 1 533 77 77 TYR HA H 5.86 0.02 1 534 77 77 TYR C C 174.6 0.3 1 535 77 77 TYR CA C 58.0 0.3 1 536 77 77 TYR CB C 44.6 0.3 1 537 77 77 TYR N N 121.0 0.3 1 538 78 78 SER H H 8.73 0.02 1 539 78 78 SER HA H 4.82 0.02 1 540 78 78 SER C C 174.3 0.3 1 541 78 78 SER CA C 55.6 0.3 1 542 78 78 SER CB C 64.8 0.3 1 543 78 78 SER N N 125.2 0.3 1 544 79 79 GLU H H 8.75 0.02 1 545 79 79 GLU HA H 3.98 0.02 1 546 79 79 GLU HB2 H 2.11 0.02 2 547 79 79 GLU HB3 H 2.03 0.02 2 548 79 79 GLU HG2 H 2.42 0.02 2 549 79 79 GLU HG3 H 2.35 0.02 2 550 79 79 GLU C C 178.6 0.3 1 551 79 79 GLU CA C 60.1 0.3 1 552 79 79 GLU CB C 30.5 0.3 1 553 79 79 GLU CG C 36.7 0.3 1 554 79 79 GLU N N 130.2 0.3 1 555 80 80 GLU H H 8.49 0.02 1 556 80 80 GLU HA H 4.00 0.02 1 557 80 80 GLU C C 177.7 0.3 1 558 80 80 GLU CA C 60.0 0.3 1 559 80 80 GLU CB C 30.5 0.3 1 560 80 80 GLU CG C 37.2 0.3 1 561 80 80 GLU N N 118.8 0.3 1 562 81 81 ALA H H 7.42 0.02 1 563 81 81 ALA HA H 4.33 0.02 1 564 81 81 ALA HB H 1.35 0.02 1 565 81 81 ALA C C 176.0 0.3 1 566 81 81 ALA CA C 52.4 0.3 1 567 81 81 ALA CB C 20.8 0.3 1 568 81 81 ALA N N 117.8 0.3 1 569 82 82 LYS H H 7.87 0.02 1 570 82 82 LYS HA H 3.89 0.02 1 571 82 82 LYS C C 175.1 0.3 1 572 82 82 LYS CA C 57.2 0.3 1 573 82 82 LYS CB C 30.3 0.3 1 574 82 82 LYS CE C 43.6 0.3 1 575 82 82 LYS N N 118.0 0.3 1 576 83 83 LYS H H 7.17 0.02 1 577 83 83 LYS HA H 5.49 0.02 1 578 83 83 LYS HB2 H 1.76 0.02 2 579 83 83 LYS HB3 H 1.64 0.02 2 580 83 83 LYS C C 172.4 0.3 1 581 83 83 LYS CA C 55.5 0.3 1 582 83 83 LYS CB C 39.2 0.3 1 583 83 83 LYS N N 117.6 0.3 1 584 84 84 LYS H H 9.39 0.02 1 585 84 84 LYS HA H 5.76 0.02 1 586 84 84 LYS C C 174.9 0.3 1 587 84 84 LYS CA C 55.4 0.3 1 588 84 84 LYS CB C 38.3 0.3 1 589 84 84 LYS CD C 30.7 0.3 1 590 84 84 LYS CE C 43.2 0.3 1 591 84 84 LYS CG C 26.6 0.3 1 592 84 84 LYS N N 128.9 0.3 1 593 85 85 VAL H H 9.27 0.02 1 594 85 85 VAL HA H 4.77 0.02 1 595 85 85 VAL HB H 1.54 0.02 1 596 85 85 VAL HG1 H 0.69 0.02 1 597 85 85 VAL HG2 H 0.43 0.02 1 598 85 85 VAL C C 173.0 0.3 1 599 85 85 VAL CA C 61.4 0.3 1 600 85 85 VAL CB C 36.9 0.3 1 601 85 85 VAL CG1 C 22.7 0.3 1 602 85 85 VAL CG2 C 20.6 0.3 1 603 85 85 VAL N N 121.9 0.3 1 604 86 86 GLU H H 8.64 0.02 1 605 86 86 GLU HA H 5.42 0.02 1 606 86 86 GLU HB2 H 2.18 0.02 2 607 86 86 GLU HB3 H 2.04 0.02 2 608 86 86 GLU C C 175.8 0.3 1 609 86 86 GLU CA C 54.7 0.3 1 610 86 86 GLU CB C 33.7 0.3 1 611 86 86 GLU CG C 37.4 0.3 1 612 86 86 GLU N N 123.9 0.3 1 613 87 87 VAL H H 8.71 0.02 1 614 87 87 VAL HA H 4.09 0.02 1 615 87 87 VAL HB H 2.24 0.02 1 616 87 87 VAL HG1 H 0.75 0.02 1 617 87 87 VAL HG2 H 0.59 0.02 1 618 87 87 VAL C C 176.0 0.3 1 619 87 87 VAL CA C 63.0 0.3 1 620 87 87 VAL CB C 31.6 0.3 1 621 87 87 VAL CG1 C 21.5 0.3 1 622 87 87 VAL CG2 C 21.9 0.3 1 623 87 87 VAL N N 125.6 0.3 1 624 88 88 LEU H H 8.90 0.02 1 625 88 88 LEU HA H 4.20 0.02 1 626 88 88 LEU HD1 H 0.77 0.02 1 627 88 88 LEU HD2 H 0.71 0.02 1 628 88 88 LEU C C 177.2 0.3 1 629 88 88 LEU CA C 57.0 0.3 1 630 88 88 LEU CB C 43.9 0.3 1 631 88 88 LEU CD1 C 27.2 0.3 1 632 88 88 LEU CD2 C 22.7 0.3 1 633 88 88 LEU N N 129.0 0.3 1 634 89 89 ASP H H 7.10 0.02 1 635 89 89 ASP HA H 4.74 0.02 1 636 89 89 ASP HB2 H 2.81 0.02 2 637 89 89 ASP HB3 H 2.15 0.02 2 638 89 89 ASP C C 173.9 0.3 1 639 89 89 ASP CA C 55.9 0.3 1 640 89 89 ASP CB C 46.0 0.3 1 641 89 89 ASP N N 113.2 0.3 1 642 90 90 THR H H 8.09 0.02 1 643 90 90 THR HA H 4.02 0.02 1 644 90 90 THR HB H 3.94 0.02 1 645 90 90 THR HG2 H 0.20 0.02 1 646 90 90 THR C C 169.8 0.3 1 647 90 90 THR CA C 61.5 0.3 1 648 90 90 THR CB C 69.2 0.3 1 649 90 90 THR CG2 C 17.9 0.3 1 650 90 90 THR N N 119.4 0.3 1 651 91 91 ASP H H 6.87 0.02 1 652 91 91 ASP HA H 4.70 0.02 1 653 91 91 ASP HB2 H 3.16 0.02 2 654 91 91 ASP HB3 H 2.54 0.02 2 655 91 91 ASP C C 176.8 0.3 1 656 91 91 ASP CA C 53.9 0.3 1 657 91 91 ASP CB C 41.9 0.3 1 658 91 91 ASP N N 123.4 0.3 1 659 96 96 ALA H H 9.19 0.02 1 660 96 96 ALA HA H 4.55 0.02 1 661 96 96 ALA HB H 0.52 0.02 1 662 96 96 ALA C C 174.7 0.3 1 663 96 96 ALA CA C 53.5 0.3 1 664 96 96 ALA CB C 21.3 0.3 1 665 96 96 ALA N N 122.7 0.3 1 666 97 97 VAL H H 9.15 0.02 1 667 97 97 VAL HA H 4.73 0.02 1 668 97 97 VAL HB H 2.01 0.02 1 669 97 97 VAL HG1 H 1.14 0.02 1 670 97 97 VAL HG2 H 0.82 0.02 1 671 97 97 VAL C C 174.3 0.3 1 672 97 97 VAL CA C 63.2 0.3 1 673 97 97 VAL CB C 33.6 0.3 1 674 97 97 VAL CG1 C 22.4 0.3 1 675 97 97 VAL CG2 C 23.9 0.3 1 676 97 97 VAL N N 121.5 0.3 1 677 98 98 ILE H H 9.04 0.02 1 678 98 98 ILE HA H 4.93 0.02 1 679 98 98 ILE HB H 2.18 0.02 1 680 98 98 ILE HD1 H 0.02 0.02 1 681 98 98 ILE HG2 H 0.69 0.02 1 682 98 98 ILE C C 174.0 0.3 1 683 98 98 ILE CA C 59.2 0.3 1 684 98 98 ILE CB C 42.7 0.3 1 685 98 98 ILE CD1 C 12.4 0.3 1 686 98 98 ILE CG1 C 31.0 0.3 1 687 98 98 ILE CG2 C 19.3 0.3 1 688 98 98 ILE N N 130.0 0.3 1 689 99 99 TYR H H 9.44 0.02 1 690 99 99 TYR HA H 5.26 0.02 1 691 99 99 TYR HB2 H 3.09 0.02 2 692 99 99 TYR HB3 H 2.77 0.02 2 693 99 99 TYR HD1 H 7.17 0.02 1 694 99 99 TYR C C 173.7 0.3 1 695 99 99 TYR CA C 57.7 0.3 1 696 99 99 TYR CB C 42.0 0.3 1 697 99 99 TYR CD1 C 133.0 0.3 1 698 99 99 TYR CE1 C 117.7 0.3 1 699 99 99 TYR N N 128.0 0.3 1 700 100 100 ALA H H 9.37 0.02 1 701 100 100 ALA HA H 5.69 0.02 1 702 100 100 ALA HB H 1.45 0.02 1 703 100 100 ALA C C 175.5 0.3 1 704 100 100 ALA CA C 51.3 0.3 1 705 100 100 ALA CB C 24.6 0.3 1 706 100 100 ALA N N 134.0 0.3 1 707 101 101 THR H H 9.21 0.02 1 708 101 101 THR HA H 5.44 0.02 1 709 101 101 THR HB H 3.99 0.02 1 710 101 101 THR HG2 H 1.03 0.02 1 711 101 101 THR C C 173.6 0.3 1 712 101 101 THR CA C 62.0 0.3 1 713 101 101 THR CB C 73.0 0.3 1 714 101 101 THR CG2 C 22.5 0.3 1 715 101 101 THR N N 115.5 0.3 1 716 102 102 ARG H H 8.97 0.02 1 717 102 102 ARG HA H 4.40 0.02 1 718 102 102 ARG C C 173.9 0.3 1 719 102 102 ARG CA C 55.5 0.3 1 720 102 102 ARG CB C 36.5 0.3 1 721 102 102 ARG CD C 44.8 0.3 1 722 102 102 ARG CG C 27.6 0.3 1 723 102 102 ARG N N 125.9 0.3 1 724 103 103 VAL H H 7.72 0.02 1 725 103 103 VAL HA H 4.74 0.02 1 726 103 103 VAL HB H 1.90 0.02 1 727 103 103 VAL HG1 H 0.92 0.02 1 728 103 103 VAL HG2 H 0.69 0.02 1 729 103 103 VAL C C 175.7 0.3 1 730 103 103 VAL CA C 62.4 0.3 1 731 103 103 VAL CB C 33.4 0.3 1 732 103 103 VAL CG1 C 22.1 0.3 1 733 103 103 VAL CG2 C 21.7 0.3 1 734 103 103 VAL N N 123.2 0.3 1 735 104 104 LYS H H 8.99 0.02 1 736 104 104 LYS HA H 4.46 0.02 1 737 104 104 LYS C C 175.4 0.3 1 738 104 104 LYS CA C 56.0 0.3 1 739 104 104 LYS CB C 36.4 0.3 1 740 104 104 LYS N N 130.5 0.3 1 741 106 106 GLY H H 8.32 0.02 1 742 106 106 GLY HA2 H 4.08 0.02 2 743 106 106 GLY HA3 H 3.52 0.02 2 744 106 106 GLY CA C 46.4 0.3 1 745 106 106 GLY N N 134.6 0.3 1 746 107 107 ARG H H 7.86 0.02 1 747 107 107 ARG HA H 4.65 0.02 1 748 107 107 ARG C C 174.5 0.3 1 749 107 107 ARG CA C 55.4 0.3 1 750 107 107 ARG CB C 33.2 0.3 1 751 107 107 ARG CD C 44.3 0.3 1 752 107 107 ARG CG C 28.0 0.3 1 753 107 107 ARG N N 121.4 0.3 1 754 108 108 THR H H 8.68 0.02 1 755 108 108 THR HA H 4.40 0.02 1 756 108 108 THR HB H 3.94 0.02 1 757 108 108 THR HG2 H 0.84 0.02 1 758 108 108 THR C C 173.4 0.3 1 759 108 108 THR CA C 64.1 0.3 1 760 108 108 THR CB C 69.6 0.3 1 761 108 108 THR CG2 C 23.3 0.3 1 762 108 108 THR N N 119.2 0.3 1 763 109 109 LEU H H 9.27 0.02 1 764 109 109 LEU HA H 4.68 0.02 1 765 109 109 LEU HB2 H 1.72 0.02 2 766 109 109 LEU HB3 H 1.66 0.02 2 767 109 109 LEU HD1 H 0.85 0.02 1 768 109 109 LEU HD2 H 0.57 0.02 1 769 109 109 LEU HG H 1.51 0.02 1 770 109 109 LEU C C 175.7 0.3 1 771 109 109 LEU CA C 54.3 0.3 1 772 109 109 LEU CB C 45.7 0.3 1 773 109 109 LEU CD1 C 23.9 0.3 1 774 109 109 LEU CD2 C 26.3 0.3 1 775 109 109 LEU CG C 28.2 0.3 1 776 109 109 LEU N N 129.6 0.3 1 777 110 110 HIS H H 8.46 0.02 1 778 110 110 HIS HA H 5.89 0.02 1 779 110 110 HIS HB2 H 3.07 0.02 2 780 110 110 HIS HB3 H 2.95 0.02 2 781 110 110 HIS C C 175.3 0.3 1 782 110 110 HIS CA C 55.3 0.3 1 783 110 110 HIS CB C 34.5 0.3 1 784 110 110 HIS N N 116.8 0.3 1 785 111 111 MET H H 9.22 0.02 1 786 111 111 MET HA H 4.64 0.02 1 787 111 111 MET HB2 H 1.46 0.02 2 788 111 111 MET HB3 H 1.12 0.02 2 789 111 111 MET HE H 1.29 0.02 1 790 111 111 MET C C 174.0 0.3 1 791 111 111 MET CA C 57.3 0.3 1 792 111 111 MET CB C 37.8 0.3 1 793 111 111 MET CE C 15.8 0.3 1 794 111 111 MET CG C 30.3 0.3 1 795 111 111 MET N N 123.1 0.3 1 796 112 112 MET H H 9.09 0.02 1 797 112 112 MET HA H 5.54 0.02 1 798 112 112 MET HE H 1.55 0.02 1 799 112 112 MET C C 175.4 0.3 1 800 112 112 MET CA C 55.5 0.3 1 801 112 112 MET CB C 37.2 0.3 1 802 112 112 MET CE C 17.6 0.3 1 803 112 112 MET CG C 34.5 0.3 1 804 112 112 MET N N 123.5 0.3 1 805 113 113 ARG H H 9.63 0.02 1 806 113 113 ARG HA H 5.24 0.02 1 807 113 113 ARG HB2 H 1.62 0.02 2 808 113 113 ARG HB3 H 1.23 0.02 2 809 113 113 ARG C C 173.8 0.3 1 810 113 113 ARG CA C 56.3 0.3 1 811 113 113 ARG CB C 38.3 0.3 1 812 113 113 ARG CD C 43.9 0.3 1 813 113 113 ARG CG C 30.4 0.3 1 814 113 113 ARG N N 119.8 0.3 1 815 114 114 LEU H H 8.26 0.02 1 816 114 114 LEU HA H 4.80 0.02 1 817 114 114 LEU HD1 H 0.95 0.02 1 818 114 114 LEU HD2 H 0.48 0.02 1 819 114 114 LEU C C 174.2 0.3 1 820 114 114 LEU CA C 54.1 0.3 1 821 114 114 LEU CB C 43.8 0.3 1 822 114 114 LEU CD1 C 24.1 0.3 1 823 114 114 LEU CD2 C 26.7 0.3 1 824 114 114 LEU N N 124.4 0.3 1 825 115 115 TYR H H 9.64 0.02 1 826 115 115 TYR HA H 5.90 0.02 1 827 115 115 TYR HB2 H 2.80 0.02 2 828 115 115 TYR HB3 H 2.58 0.02 2 829 115 115 TYR C C 176.5 0.3 1 830 115 115 TYR CA C 58.0 0.3 1 831 115 115 TYR CB C 42.9 0.3 1 832 115 115 TYR N N 129.4 0.3 1 833 116 116 SER H H 10.23 0.02 1 834 116 116 SER HA H 6.54 0.02 1 835 116 116 SER HB2 H 4.07 0.02 2 836 116 116 SER HB3 H 3.72 0.02 2 837 116 116 SER C C 175.4 0.3 1 838 116 116 SER CA C 56.8 0.3 1 839 116 116 SER CB C 67.7 0.3 1 840 116 116 SER N N 115.0 0.3 1 841 117 117 ARG H H 8.69 0.02 1 842 117 117 ARG HA H 3.68 0.02 1 843 117 117 ARG HB2 H 1.87 0.02 2 844 117 117 ARG HB3 H 1.43 0.02 2 845 117 117 ARG C C 175.4 0.3 1 846 117 117 ARG CA C 58.6 0.3 1 847 117 117 ARG CB C 32.5 0.3 1 848 117 117 ARG CD C 43.4 0.3 1 849 117 117 ARG CG C 26.9 0.3 1 850 117 117 ARG N N 128.3 0.3 1 851 118 118 SER H H 8.07 0.02 1 852 118 118 SER HA H 4.96 0.02 1 853 118 118 SER HB2 H 4.04 0.02 2 854 118 118 SER HB3 H 3.72 0.02 2 855 118 118 SER C C 173.4 0.3 1 856 118 118 SER CA C 54.8 0.3 1 857 118 118 SER CB C 65.8 0.3 1 858 118 118 SER N N 112.4 0.3 1 859 119 119 PRO HA H 3.97 0.02 1 860 119 119 PRO HB2 H 1.38 0.02 2 861 119 119 PRO HB3 H 1.20 0.02 2 862 119 119 PRO HD2 H 3.65 0.02 2 863 119 119 PRO HD3 H 3.08 0.02 2 864 119 119 PRO HG2 H 1.60 0.02 2 865 119 119 PRO HG3 H 1.15 0.02 2 866 119 119 PRO C C 175.5 0.3 1 867 119 119 PRO CA C 65.1 0.3 1 868 119 119 PRO CB C 32.2 0.3 1 869 119 119 PRO CD C 51.1 0.3 1 870 119 119 PRO CG C 27.1 0.3 1 871 120 120 GLU H H 7.40 0.02 1 872 120 120 GLU HA H 4.26 0.02 1 873 120 120 GLU HB2 H 1.83 0.02 2 874 120 120 GLU HB3 H 1.77 0.02 2 875 120 120 GLU HG2 H 2.33 0.02 2 876 120 120 GLU HG3 H 2.25 0.02 2 877 120 120 GLU C C 174.5 0.3 1 878 120 120 GLU CA C 55.8 0.3 1 879 120 120 GLU CB C 29.7 0.3 1 880 120 120 GLU CG C 37.1 0.3 1 881 120 120 GLU N N 117.0 0.3 1 882 121 121 VAL H H 8.03 0.02 1 883 121 121 VAL HA H 4.14 0.02 1 884 121 121 VAL HB H 1.87 0.02 1 885 121 121 VAL HG1 H 1.11 0.02 1 886 121 121 VAL HG2 H 0.81 0.02 1 887 121 121 VAL C C 174.4 0.3 1 888 121 121 VAL CA C 61.7 0.3 1 889 121 121 VAL CB C 34.1 0.3 1 890 121 121 VAL CG1 C 23.5 0.3 1 891 121 121 VAL CG2 C 20.5 0.3 1 892 121 121 VAL N N 125.1 0.3 1 893 122 122 SER H H 8.59 0.02 1 894 122 122 SER HA H 4.75 0.02 1 895 122 122 SER HB2 H 4.26 0.02 2 896 122 122 SER HB3 H 3.96 0.02 2 897 122 122 SER CA C 57.3 0.3 1 898 122 122 SER CB C 64.5 0.3 1 899 122 122 SER N N 124.7 0.3 1 900 123 123 PRO C C 175.6 0.3 1 901 123 123 PRO CA C 65.9 0.3 1 902 124 124 ALA H H 8.04 0.02 1 903 124 124 ALA HA H 4.07 0.02 1 904 124 124 ALA HB H 1.34 0.02 1 905 124 124 ALA C C 179.9 0.3 1 906 124 124 ALA CA C 55.8 0.3 1 907 124 124 ALA CB C 19.1 0.3 1 908 124 124 ALA N N 120.1 0.3 1 909 125 125 ALA H H 7.70 0.02 1 910 125 125 ALA HA H 3.34 0.02 1 911 125 125 ALA HB H 1.27 0.02 1 912 125 125 ALA C C 179.2 0.3 1 913 125 125 ALA CA C 55.5 0.3 1 914 125 125 ALA CB C 20.0 0.3 1 915 125 125 ALA N N 121.0 0.3 1 916 126 126 THR H H 7.88 0.02 1 917 126 126 THR HA H 4.16 0.02 1 918 126 126 THR HB H 3.59 0.02 1 919 126 126 THR HG2 H 1.15 0.02 1 920 126 126 THR C C 176.1 0.3 1 921 126 126 THR CA C 68.9 0.3 1 922 126 126 THR CB C 67.7 0.3 1 923 126 126 THR CG2 C 23.7 0.3 1 924 126 126 THR N N 113.1 0.3 1 925 127 127 ALA H H 7.87 0.02 1 926 127 127 ALA HA H 4.07 0.02 1 927 127 127 ALA HB H 1.43 0.02 1 928 127 127 ALA C C 181.1 0.3 1 929 127 127 ALA CA C 56.2 0.3 1 930 127 127 ALA CB C 18.7 0.3 1 931 127 127 ALA N N 123.2 0.3 1 932 128 128 ILE H H 7.61 0.02 1 933 128 128 ILE HA H 3.68 0.02 1 934 128 128 ILE HB H 1.70 0.02 1 935 128 128 ILE HD1 H 0.61 0.02 1 936 128 128 ILE HG12 H 1.59 0.02 2 937 128 128 ILE HG13 H 1.04 0.02 2 938 128 128 ILE HG2 H 0.99 0.02 1 939 128 128 ILE C C 177.3 0.3 1 940 128 128 ILE CA C 65.6 0.3 1 941 128 128 ILE CB C 39.4 0.3 1 942 128 128 ILE CD1 C 13.9 0.3 1 943 128 128 ILE CG1 C 30.5 0.3 1 944 128 128 ILE CG2 C 18.7 0.3 1 945 128 128 ILE N N 121.1 0.3 1 946 129 129 PHE H H 8.22 0.02 1 947 129 129 PHE HA H 3.99 0.02 1 948 129 129 PHE C C 176.1 0.3 1 949 129 129 PHE CA C 63.0 0.3 1 950 129 129 PHE CB C 41.1 0.3 1 951 129 129 PHE N N 120.2 0.3 1 952 130 130 ARG H H 8.63 0.02 1 953 130 130 ARG HA H 3.54 0.02 1 954 130 130 ARG HB2 H 1.94 0.02 2 955 130 130 ARG HB3 H 1.84 0.02 2 956 130 130 ARG C C 179.4 0.3 1 957 130 130 ARG CA C 61.1 0.3 1 958 130 130 ARG CB C 30.6 0.3 1 959 130 130 ARG CD C 43.9 0.3 1 960 130 130 ARG CG C 30.4 0.3 1 961 130 130 ARG N N 116.3 0.3 1 962 131 131 LYS H H 7.96 0.02 1 963 131 131 LYS HA H 4.03 0.02 1 964 131 131 LYS C C 179.3 0.3 1 965 131 131 LYS CA C 60.5 0.3 1 966 131 131 LYS CB C 33.2 0.3 1 967 131 131 LYS CD C 30.5 0.3 1 968 131 131 LYS CE C 43.2 0.3 1 969 131 131 LYS CG C 25.7 0.3 1 970 131 131 LYS N N 122.2 0.3 1 971 132 132 LEU H H 8.38 0.02 1 972 132 132 LEU HA H 3.93 0.02 1 973 132 132 LEU HD1 H 1.16 0.02 1 974 132 132 LEU HD2 H 0.82 0.02 1 975 132 132 LEU C C 179.6 0.3 1 976 132 132 LEU CA C 58.6 0.3 1 977 132 132 LEU CB C 42.5 0.3 1 978 132 132 LEU CD1 C 28.5 0.3 1 979 132 132 LEU CD2 C 23.5 0.3 1 980 132 132 LEU N N 120.3 0.3 1 981 133 133 ALA H H 8.79 0.02 1 982 133 133 ALA HA H 3.97 0.02 1 983 133 133 ALA HB H 0.83 0.02 1 984 133 133 ALA C C 180.4 0.3 1 985 133 133 ALA CA C 56.0 0.3 1 986 133 133 ALA CB C 16.8 0.3 1 987 133 133 ALA N N 122.3 0.3 1 988 134 134 GLY H H 8.18 0.02 1 989 134 134 GLY C C 178.2 0.3 1 990 134 134 GLY CA C 48.1 0.3 1 991 134 134 GLY N N 108.0 0.3 1 992 135 135 GLU H H 7.68 0.02 1 993 135 135 GLU HA H 4.05 0.02 1 994 135 135 GLU C C 177.4 0.3 1 995 135 135 GLU CA C 59.3 0.3 1 996 135 135 GLU CB C 30.4 0.3 1 997 135 135 GLU CG C 37.6 0.3 1 998 135 135 GLU N N 121.8 0.3 1 999 136 136 ARG H H 7.09 0.02 1 1000 136 136 ARG HA H 4.15 0.02 1 1001 136 136 ARG C C 173.5 0.3 1 1002 136 136 ARG CA C 55.8 0.3 1 1003 136 136 ARG CB C 28.9 0.3 1 1004 136 136 ARG CD C 43.9 0.3 1 1005 136 136 ARG CG C 29.4 0.3 1 1006 136 136 ARG N N 118.0 0.3 1 1007 137 137 ASN H H 7.54 0.02 1 1008 137 137 ASN HA H 4.15 0.02 1 1009 137 137 ASN HB2 H 2.88 0.02 2 1010 137 137 ASN HB3 H 2.81 0.02 2 1011 137 137 ASN HD21 H 7.32 0.02 1 1012 137 137 ASN HD22 H 6.75 0.02 1 1013 137 137 ASN C C 174.2 0.3 1 1014 137 137 ASN CA C 56.0 0.3 1 1015 137 137 ASN CB C 37.2 0.3 1 1016 137 137 ASN N N 109.5 0.3 1 1017 137 137 ASN ND2 N 112.7 0.3 1 1018 138 138 TYR H H 7.96 0.02 1 1019 138 138 TYR HA H 5.29 0.02 1 1020 138 138 TYR C C 175.9 0.3 1 1021 138 138 TYR CA C 57.7 0.3 1 1022 138 138 TYR CB C 37.6 0.3 1 1023 138 138 TYR CD1 C 132.8 0.3 1 1024 138 138 TYR CE1 C 117.3 0.3 1 1025 138 138 TYR N N 118.6 0.3 1 1026 139 139 THR H H 7.74 0.02 1 1027 139 139 THR HA H 4.42 0.02 1 1028 139 139 THR HB H 4.70 0.02 1 1029 139 139 THR HG2 H 1.23 0.02 1 1030 139 139 THR C C 175.5 0.3 1 1031 139 139 THR CA C 61.4 0.3 1 1032 139 139 THR CB C 71.4 0.3 1 1033 139 139 THR CG2 C 23.0 0.3 1 1034 139 139 THR N N 115.0 0.3 1 1035 140 140 ASP H H 8.60 0.02 1 1036 140 140 ASP HA H 4.26 0.02 1 1037 140 140 ASP C C 178.4 0.3 1 1038 140 140 ASP CA C 59.0 0.3 1 1039 140 140 ASP CB C 41.8 0.3 1 1040 140 140 ASP N N 117.8 0.3 1 1041 141 141 GLU H H 8.54 0.02 1 1042 141 141 GLU HA H 4.27 0.02 1 1043 141 141 GLU HB2 H 2.11 0.02 2 1044 141 141 GLU HB3 H 2.03 0.02 2 1045 141 141 GLU C C 176.2 0.3 1 1046 141 141 GLU CA C 59.1 0.3 1 1047 141 141 GLU CB C 30.1 0.3 1 1048 141 141 GLU CG C 37.6 0.3 1 1049 141 141 GLU N N 117.0 0.3 1 1050 142 142 MET H H 7.96 0.02 1 1051 142 142 MET HA H 4.50 0.02 1 1052 142 142 MET HE H 2.36 0.02 1 1053 142 142 MET HG2 H 2.85 0.02 2 1054 142 142 MET HG3 H 2.71 0.02 2 1055 142 142 MET C C 172.9 0.3 1 1056 142 142 MET CA C 57.1 0.3 1 1057 142 142 MET CB C 33.4 0.3 1 1058 142 142 MET CE C 19.9 0.3 1 1059 142 142 MET CG C 35.3 0.3 1 1060 142 142 MET N N 117.6 0.3 1 1061 143 143 VAL H H 7.12 0.02 1 1062 143 143 VAL HA H 4.83 0.02 1 1063 143 143 VAL HB H 2.11 0.02 1 1064 143 143 VAL HG1 H 0.92 0.02 1 1065 143 143 VAL HG2 H 0.80 0.02 1 1066 143 143 VAL C C 175.6 0.3 1 1067 143 143 VAL CA C 62.2 0.3 1 1068 143 143 VAL CB C 34.5 0.3 1 1069 143 143 VAL CG1 C 22.6 0.3 1 1070 143 143 VAL CG2 C 21.8 0.3 1 1071 143 143 VAL N N 116.7 0.3 1 1072 144 144 ALA H H 9.66 0.02 1 1073 144 144 ALA HA H 4.81 0.02 1 1074 144 144 ALA HB H 1.32 0.02 1 1075 144 144 ALA C C 175.8 0.3 1 1076 144 144 ALA CA C 51.5 0.3 1 1077 144 144 ALA CB C 22.9 0.3 1 1078 144 144 ALA N N 131.1 0.3 1 1079 145 145 MET H H 8.65 0.02 1 1080 145 145 MET HA H 4.96 0.02 1 1081 145 145 MET HE H 1.93 0.02 1 1082 145 145 MET HG2 H 2.80 0.02 2 1083 145 145 MET HG3 H 2.46 0.02 2 1084 145 145 MET C C 176.9 0.3 1 1085 145 145 MET CA C 54.0 0.3 1 1086 145 145 MET CB C 30.1 0.3 1 1087 145 145 MET CE C 16.9 0.3 1 1088 145 145 MET CG C 32.4 0.3 1 1089 145 145 MET N N 122.2 0.3 1 1090 146 146 LEU H H 8.04 0.02 1 1091 146 146 LEU HA H 4.60 0.02 1 1092 146 146 LEU HB2 H 1.72 0.02 2 1093 146 146 LEU HB3 H 1.02 0.02 2 1094 146 146 LEU HD1 H 0.91 0.02 1 1095 146 146 LEU HD2 H 0.60 0.02 1 1096 146 146 LEU HG H 1.44 0.02 1 1097 146 146 LEU C C 174.5 0.3 1 1098 146 146 LEU CA C 53.9 0.3 1 1099 146 146 LEU CB C 42.8 0.3 1 1100 146 146 LEU CD1 C 25.4 0.3 1 1101 146 146 LEU CD2 C 23.7 0.3 1 1102 146 146 LEU CG C 27.4 0.3 1 1103 146 146 LEU N N 125.4 0.3 1 1104 147 147 PRO HA H 4.58 0.02 1 1105 147 147 PRO HB2 H 2.39 0.02 2 1106 147 147 PRO HB3 H 1.92 0.02 2 1107 147 147 PRO C C 176.2 0.3 1 1108 147 147 PRO CA C 63.3 0.3 1 1109 147 147 PRO CB C 33.6 0.3 1 1110 147 147 PRO CD C 52.2 0.3 1 1111 147 147 PRO CG C 28.3 0.3 1 1112 148 148 ARG H H 8.53 0.02 1 1113 148 148 ARG HA H 4.27 0.02 1 1114 148 148 ARG C C 175.5 0.3 1 1115 148 148 ARG CA C 58.3 0.3 1 1116 148 148 ARG CB C 32.4 0.3 1 1117 148 148 ARG CD C 44.8 0.3 1 1118 148 148 ARG CG C 28.1 0.3 1 1119 148 148 ARG N N 120.6 0.3 1 1120 149 149 GLN H H 7.68 0.02 1 1121 149 149 GLN HA H 4.72 0.02 1 1122 149 149 GLN C C 174.3 0.3 1 1123 149 149 GLN CA C 55.9 0.3 1 1124 149 149 GLN CB C 29.7 0.3 1 1125 149 149 GLN CG C 37.4 0.3 1 1126 149 149 GLN N N 115.2 0.3 1 1127 150 150 GLU H H 8.61 0.02 1 1128 150 150 GLU HA H 4.47 0.02 1 1129 150 150 GLU HB2 H 2.22 0.02 2 1130 150 150 GLU HB3 H 1.72 0.02 2 1131 150 150 GLU C C 175.8 0.3 1 1132 150 150 GLU CA C 56.3 0.3 1 1133 150 150 GLU CB C 32.4 0.3 1 1134 150 150 GLU CG C 37.0 0.3 1 1135 150 150 GLU N N 118.0 0.3 1 1136 151 151 GLU H H 8.01 0.02 1 1137 151 151 GLU HA H 4.26 0.02 1 1138 151 151 GLU C C 176.0 0.3 1 1139 151 151 GLU CA C 59.5 0.3 1 1140 151 151 GLU CB C 32.2 0.3 1 1141 151 151 GLU CG C 37.7 0.3 1 1142 151 151 GLU N N 119.1 0.3 1 1143 152 152 CYS H H 9.59 0.02 1 1144 152 152 CYS HA H 5.14 0.02 1 1145 152 152 CYS HB2 H 3.09 0.02 2 1146 152 152 CYS HB3 H 2.60 0.02 2 1147 152 152 CYS C C 172.8 0.3 1 1148 152 152 CYS CA C 54.0 0.3 1 1149 152 152 CYS CB C 34.9 0.3 1 1150 152 152 CYS N N 122.1 0.3 1 1151 153 153 THR H H 8.48 0.02 1 1152 153 153 THR HA H 4.86 0.02 1 1153 153 153 THR HB H 4.12 0.02 1 1154 153 153 THR HG2 H 1.01 0.02 1 1155 153 153 THR C C 173.0 0.3 1 1156 153 153 THR CA C 59.8 0.3 1 1157 153 153 THR CB C 72.5 0.3 1 1158 153 153 THR CG2 C 21.8 0.3 1 1159 153 153 THR N N 118.0 0.3 1 1160 154 154 VAL H H 6.97 0.02 1 1161 154 154 VAL HA H 4.12 0.02 1 1162 154 154 VAL HB H 1.99 0.02 1 1163 154 154 VAL HG1 H 0.62 0.02 1 1164 154 154 VAL HG2 H 0.70 0.02 1 1165 154 154 VAL C C 175.5 0.3 1 1166 154 154 VAL CA C 62.0 0.3 1 1167 154 154 VAL CB C 33.1 0.3 1 1168 154 154 VAL CG1 C 21.0 0.3 1 1169 154 154 VAL CG2 C 22.9 0.3 1 1170 154 154 VAL N N 115.6 0.3 1 1171 155 155 ASP H H 8.37 0.02 1 1172 155 155 ASP HA H 4.49 0.02 1 1173 155 155 ASP HB2 H 2.66 0.02 2 1174 155 155 ASP HB3 H 2.42 0.02 2 1175 155 155 ASP C C 175.8 0.3 1 1176 155 155 ASP CA C 55.7 0.3 1 1177 155 155 ASP CB C 42.3 0.3 1 1178 155 155 ASP N N 124.3 0.3 1 1179 156 156 GLU H H 8.44 0.02 1 1180 156 156 GLU HA H 4.17 0.02 1 1181 156 156 GLU HB2 H 2.03 0.02 2 1182 156 156 GLU HB3 H 1.83 0.02 2 1183 156 156 GLU HG2 H 2.20 0.02 2 1184 156 156 GLU HG3 H 2.03 0.02 2 1185 156 156 GLU C C 175.4 0.3 1 1186 156 156 GLU CA C 57.5 0.3 1 1187 156 156 GLU CB C 31.4 0.3 1 1188 156 156 GLU CG C 37.2 0.3 1 1189 156 156 GLU N N 121.1 0.3 1 1190 157 157 VAL H H 7.60 0.02 1 1191 157 157 VAL HA H 3.95 0.02 1 1192 157 157 VAL HB H 2.02 0.02 1 1193 157 157 VAL C C 180.7 0.3 1 1194 157 157 VAL CA C 64.4 0.3 1 1195 157 157 VAL CB C 34.2 0.3 1 1196 157 157 VAL CG1 C 21.3 0.3 1 1197 157 157 VAL N N 124.0 0.3 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Enterobactin _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 EB4 H13 H 6.67 0.02 1 2 . 1 EB4 H10 H 6.05 0.02 1 3 . 1 EB4 H7 H 6.27 0.02 1 4 . 1 EB4 H15 H 5.98 0.02 1 5 . 1 EB4 H12 H 6.01 0.02 1 6 . 1 EB4 H9 H 6.99 0.02 1 7 . 1 EB4 H14 H 6.37 0.02 1 8 . 1 EB4 H11 H 5.84 0.02 1 9 . 1 EB4 H8 H 6.25 0.02 1 stop_ save_