data_19727 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HIFABP_Ketorolac_complex ; _BMRB_accession_number 19727 _BMRB_flat_file_name bmr19727.str _Entry_type original _Submission_date 2014-01-09 _Accession_date 2014-01-09 _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 Patil Rahul . . 2 Laguerre Aisha . . 3 Wielens Jerome . . 4 Headey Stephen . . 5 Williams Martin . . 6 Mohanty Biswaranjan . . 7 Porter Christopher . . 8 Scanlon Martin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 694 "13C chemical shifts" 434 "15N chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-10-27 original author . stop_ _Original_release_date 2014-10-27 save_ ############################# # Citation for this entry # ############################# save_Fatty_acid-binding_protein_intestinal _Saveframe_category entry_citation _Citation_full . _Citation_title 'Characterization of Two Distinct Modes of Drug Binding to Human Intestinal Fatty Acid Binding Protein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25144524 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Patil Rahul . . 2 Scanlon Martin . . stop_ _Journal_abbreviation 'ACS Chem. Biol.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HIFABP Ketorolac complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 KET $entity_KET 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HIFABP _Molecular_mass 15098.187 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 131 _Mol_residue_sequence ; AFDSTWKVDRSENYDKFMEK MGVNIVKRKLAAHDNLKLTI TQEGNKFTVKESSAFRNIEV VFELGVTFNYNLADGTELRG TWSLEGNKLIGKFKRTDNGN ELNTVREIIGDELVQTYVYE GVEAKRIFKKD ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PHE 3 ASP 4 SER 5 THR 6 TRP 7 LYS 8 VAL 9 ASP 10 ARG 11 SER 12 GLU 13 ASN 14 TYR 15 ASP 16 LYS 17 PHE 18 MET 19 GLU 20 LYS 21 MET 22 GLY 23 VAL 24 ASN 25 ILE 26 VAL 27 LYS 28 ARG 29 LYS 30 LEU 31 ALA 32 ALA 33 HIS 34 ASP 35 ASN 36 LEU 37 LYS 38 LEU 39 THR 40 ILE 41 THR 42 GLN 43 GLU 44 GLY 45 ASN 46 LYS 47 PHE 48 THR 49 VAL 50 LYS 51 GLU 52 SER 53 SER 54 ALA 55 PHE 56 ARG 57 ASN 58 ILE 59 GLU 60 VAL 61 VAL 62 PHE 63 GLU 64 LEU 65 GLY 66 VAL 67 THR 68 PHE 69 ASN 70 TYR 71 ASN 72 LEU 73 ALA 74 ASP 75 GLY 76 THR 77 GLU 78 LEU 79 ARG 80 GLY 81 THR 82 TRP 83 SER 84 LEU 85 GLU 86 GLY 87 ASN 88 LYS 89 LEU 90 ILE 91 GLY 92 LYS 93 PHE 94 LYS 95 ARG 96 THR 97 ASP 98 ASN 99 GLY 100 ASN 101 GLU 102 LEU 103 ASN 104 THR 105 VAL 106 ARG 107 GLU 108 ILE 109 ILE 110 GLY 111 ASP 112 GLU 113 LEU 114 VAL 115 GLN 116 THR 117 TYR 118 VAL 119 TYR 120 GLU 121 GLY 122 VAL 123 GLU 124 ALA 125 LYS 126 ARG 127 ILE 128 PHE 129 LYS 130 LYS 131 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 19921 hIFABP 100.00 142 100.00 100.00 6.88e-88 PDB 1KZW "Solution Structure Of Human Intestinal Fatty Acid Binding Protein" 99.24 131 100.00 100.00 1.26e-86 PDB 1KZX "Solution Structure Of Human Intestinal Fatty Acid Binding Protein With A Naturally-Occurring Single Amino Acid Substitution (A5" 100.00 131 99.24 99.24 9.35e-87 PDB 2MJI Hifabp_ketorolac_complex 100.00 131 100.00 100.00 1.68e-87 PDB 2MO5 "Hifabp-oleate Complex" 100.00 142 100.00 100.00 6.88e-88 PDB 3AKM "X-Ray Structure Of Ifabp From Human And Rat With Bound Fluorescent Fatty Acid Analogue" 100.00 131 100.00 100.00 1.68e-87 PDB 3IFB "Nmr Study Of Human Intestinal Fatty Acid Binding Protein" 100.00 131 100.00 100.00 1.68e-87 GB AAA52417 "fatty acid binding protein [Homo sapiens]" 100.00 132 100.00 100.00 1.63e-87 GB AAH69466 "Fatty acid binding protein 2, intestinal [Homo sapiens]" 100.00 132 100.00 100.00 1.63e-87 GB AAH69617 "FABP2 protein [Homo sapiens]" 100.00 132 100.00 100.00 1.63e-87 GB AAH69625 "Fatty acid binding protein 2, intestinal [Homo sapiens]" 100.00 132 100.00 100.00 1.63e-87 GB AAH69637 "Fatty acid binding protein 2, intestinal [Homo sapiens]" 100.00 132 100.00 100.00 1.63e-87 REF NP_000125 "fatty acid-binding protein, intestinal [Homo sapiens]" 100.00 132 99.24 99.24 9.05e-87 REF XP_001149448 "PREDICTED: fatty acid-binding protein, intestinal [Pan troglodytes]" 100.00 132 97.71 99.24 2.64e-86 REF XP_002815138 "PREDICTED: fatty acid-binding protein, intestinal [Pongo abelii]" 100.00 132 97.71 97.71 5.03e-85 REF XP_003830103 "PREDICTED: fatty acid-binding protein, intestinal [Pan paniscus]" 100.00 132 97.71 99.24 2.64e-86 REF XP_004040374 "PREDICTED: fatty acid-binding protein, intestinal [Gorilla gorilla gorilla]" 100.00 132 99.24 99.24 9.66e-87 SP P12104 "RecName: Full=Fatty acid-binding protein, intestinal; AltName: Full=Fatty acid-binding protein 2; AltName: Full=Intestinal-type" 100.00 132 100.00 100.00 1.63e-87 stop_ save_ ############# # Ligands # ############# save_KET _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common '2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYLENE)-AMINO]-SUCCINIC ACID' _BMRB_code KET _PDB_code KET _Molecular_mass 363.237 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 1 . ? C2 C2 C . 0 . ? C2A C2A C . 0 . ? C3 C3 C . 0 . ? O3 O3 O . 0 . ? C4 C4 C . 0 . ? C4A C4A C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C5A C5A C . 0 . ? OP4 OP4 O . 0 . ? P P P . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? OP3 OP3 O . 0 . ? N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? OD1 OD1 O . 0 . ? OD2 OD2 O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? HN1 HN1 H . 0 . ? H2A1 H2A1 H . 0 . ? H2A2 H2A2 H . 0 . ? H2A3 H2A3 H . 0 . ? HO3 HO3 H . 0 . ? H4A H4A H . 0 . ? H6 H6 H . 0 . ? H5A1 H5A1 H . 0 . ? H5A2 H5A2 H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HD2 HD2 H . 0 . ? HXT HXT 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 N1 C2 ? ? DOUB N1 C6 ? ? SING N1 HN1 ? ? SING C2 C2A ? ? DOUB C2 C3 ? ? SING C2A H2A1 ? ? SING C2A H2A2 ? ? SING C2A H2A3 ? ? SING C3 O3 ? ? SING C3 C4 ? ? SING O3 HO3 ? ? SING C4 C4A ? ? DOUB C4 C5 ? ? DOUB C4A N ? ? SING C4A H4A ? ? SING C5 C6 ? ? SING C5 C5A ? ? SING C6 H6 ? ? SING C5A OP4 ? ? SING C5A H5A1 ? ? SING C5A H5A2 ? ? SING OP4 P ? ? DOUB P OP1 ? ? SING P OP2 ? ? SING P OP3 ? ? SING OP2 HOP2 ? ? SING OP3 HOP3 ? ? SING N CA ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB1 ? ? SING CB HB2 ? ? DOUB CG OD1 ? ? SING CG OD2 ? ? SING OD2 HD2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? 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 $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 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 $entity_1 'recombinant technology' . . . . 'pET-45b (+)' $entity_KET 'obtained from a vendor' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM MES, 50 mM NaCl, pH 5.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-13C; U-15N]' '5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid' 10 mM 'natural abundance' NaCl 50 mM 'natural abundance' MES 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_Sample_3 _Saveframe_category sample _Sample_type solution _Details '20 mM MES, 50 mM NaCl, pH 5.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling HIFABP 0.5 mM '[U-13C; U-15N]' '5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid' 5 mM 'natural abundance' NaCl 50 mM 'natural abundance' MES 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_Sample_2 _Saveframe_category sample _Sample_type solution _Details '20 mM MES, 50 mM NaCl, pH 5.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling HIFABP 0.25 mM '[U-13C; U-15N]' '5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid' 2.5 mM 'natural abundance' NaCl 50 mM 'natural abundance' MES 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $Sample_2 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $Sample_3 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $Sample_3 save_ save_3D_1H-13C_NOESY_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $Sample_3 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $Sample_3 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $Sample_3 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '20 mM MES, 50 mM NaCl, pH 5.5' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN $NMRPipe $SPARKY $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D HNCA' '3D HNCO' '3D CBCA(CO)NH' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $Sample_2 $Sample_3 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _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 1 ALA H H 8.319 0.025 . 2 1 1 ALA HA H 4.090 0.025 . 3 1 1 ALA HB H 1.160 0.025 . 4 1 1 ALA CA C 54.130 0.4 . 5 1 1 ALA CB C 19.420 0.4 . 6 1 1 ALA N N 123.172 0.4 . 7 2 2 PHE H H 8.270 0.025 . 8 2 2 PHE HA H 4.440 0.025 . 9 2 2 PHE HB2 H 3.080 0.025 . 10 2 2 PHE HB3 H 3.080 0.025 . 11 2 2 PHE HD1 H 7.170 0.025 . 12 2 2 PHE HD2 H 6.910 0.025 . 13 2 2 PHE HE1 H 7.010 0.025 . 14 2 2 PHE HE2 H 6.760 0.025 . 15 2 2 PHE CA C 59.610 0.4 . 16 2 2 PHE CB C 39.760 0.4 . 17 2 2 PHE CD1 C 131.110 0.4 . 18 2 2 PHE CD2 C 131.110 0.4 . 19 2 2 PHE CE1 C 131.040 0.4 . 20 2 2 PHE CE2 C 131.040 0.4 . 21 2 2 PHE N N 113.067 0.4 . 22 3 3 ASP H H 7.554 0.025 . 23 3 3 ASP HA H 4.890 0.025 . 24 3 3 ASP HB2 H 2.820 0.025 . 25 3 3 ASP HB3 H 2.690 0.025 . 26 3 3 ASP CA C 55.030 0.4 . 27 3 3 ASP CB C 39.460 0.4 . 28 3 3 ASP N N 118.589 0.4 . 29 4 4 SER H H 8.250 0.025 . 30 4 4 SER HA H 4.250 0.025 . 31 4 4 SER HB2 H 3.270 0.025 . 32 4 4 SER HB3 H 2.500 0.025 . 33 4 4 SER CA C 59.530 0.4 . 34 4 4 SER CB C 65.300 0.4 . 35 4 4 SER N N 120.654 0.4 . 36 5 5 THR H H 8.041 0.025 . 37 5 5 THR HA H 5.160 0.025 . 38 5 5 THR HB H 3.970 0.025 . 39 5 5 THR HG2 H 1.180 0.025 . 40 5 5 THR CA C 63.480 0.4 . 41 5 5 THR CB C 69.630 0.4 . 42 5 5 THR CG2 C 22.060 0.4 . 43 5 5 THR N N 115.812 0.4 . 44 6 6 TRP H H 9.514 0.025 . 45 6 6 TRP HA H 5.240 0.025 . 46 6 6 TRP HB2 H 3.160 0.025 . 47 6 6 TRP HB3 H 2.910 0.025 . 48 6 6 TRP HD1 H 6.690 0.025 . 49 6 6 TRP HE1 H 9.787 0.025 . 50 6 6 TRP HE3 H 7.250 0.025 . 51 6 6 TRP HZ2 H 7.350 0.025 . 52 6 6 TRP HZ3 H 7.220 0.025 . 53 6 6 TRP HH2 H 6.860 0.025 . 54 6 6 TRP CA C 55.770 0.4 . 55 6 6 TRP CB C 32.800 0.4 . 56 6 6 TRP CD1 C 127.280 0.4 . 57 6 6 TRP CE3 C 119.960 0.4 . 58 6 6 TRP CZ2 C 114.300 0.4 . 59 6 6 TRP CZ3 C 123.970 0.4 . 60 6 6 TRP CH2 C 124.570 0.4 . 61 6 6 TRP N N 128.256 0.4 . 62 6 6 TRP NE1 N 126.610 0.4 . 63 7 7 LYS H H 9.954 0.025 . 64 7 7 LYS HA H 5.490 0.025 . 65 7 7 LYS HB2 H 1.870 0.025 . 66 7 7 LYS HB3 H 1.870 0.025 . 67 7 7 LYS HG2 H 1.500 0.025 . 68 7 7 LYS HG3 H 1.500 0.025 . 69 7 7 LYS HD2 H 1.760 0.025 . 70 7 7 LYS HD3 H 1.760 0.025 . 71 7 7 LYS HE2 H 2.980 0.025 . 72 7 7 LYS HE3 H 2.980 0.025 . 73 7 7 LYS CA C 54.680 0.4 . 74 7 7 LYS CB C 35.840 0.4 . 75 7 7 LYS CG C 24.730 0.4 . 76 7 7 LYS CD C 29.450 0.4 . 77 7 7 LYS CE C 42.280 0.4 . 78 7 7 LYS N N 122.895 0.4 . 79 8 8 VAL H H 8.780 0.025 . 80 8 8 VAL HA H 3.280 0.025 . 81 8 8 VAL HB H 1.730 0.025 . 82 8 8 VAL HG1 H 0.880 0.025 . 83 8 8 VAL HG2 H 0.270 0.025 . 84 8 8 VAL CA C 64.810 0.4 . 85 8 8 VAL CB C 31.790 0.4 . 86 8 8 VAL CG1 C 22.470 0.4 . 87 8 8 VAL CG2 C 22.384 0.4 . 88 8 8 VAL N N 128.078 0.4 . 89 9 9 ASP H H 9.712 0.025 . 90 9 9 ASP HA H 4.930 0.025 . 91 9 9 ASP HB2 H 2.560 0.025 . 92 9 9 ASP HB3 H 2.480 0.025 . 93 9 9 ASP CA C 55.750 0.4 . 94 9 9 ASP CB C 46.830 0.4 . 95 9 9 ASP N N 127.565 0.4 . 96 10 10 ARG H H 7.823 0.025 . 97 10 10 ARG HA H 4.740 0.025 . 98 10 10 ARG HB2 H 1.860 0.025 . 99 10 10 ARG HB3 H 1.860 0.025 . 100 10 10 ARG HG2 H 1.640 0.025 . 101 10 10 ARG HG3 H 1.300 0.025 . 102 10 10 ARG HD2 H 3.110 0.025 . 103 10 10 ARG HD3 H 3.110 0.025 . 104 10 10 ARG CA C 55.200 0.4 . 105 10 10 ARG CB C 31.470 0.4 . 106 10 10 ARG CG C 26.650 0.4 . 107 10 10 ARG CD C 43.410 0.4 . 108 10 10 ARG N N 112.578 0.4 . 109 11 11 SER H H 8.602 0.025 . 110 11 11 SER HA H 5.270 0.025 . 111 11 11 SER HB2 H 3.780 0.025 . 112 11 11 SER HB3 H 3.710 0.025 . 113 11 11 SER CA C 57.490 0.4 . 114 11 11 SER CB C 66.620 0.4 . 115 11 11 SER N N 113.123 0.4 . 116 12 12 GLU H H 9.447 0.025 . 117 12 12 GLU HA H 4.760 0.025 . 118 12 12 GLU HB2 H 2.030 0.025 . 119 12 12 GLU HB3 H 2.030 0.025 . 120 12 12 GLU HG2 H 2.220 0.025 . 121 12 12 GLU HG3 H 2.220 0.025 . 122 12 12 GLU CA C 55.420 0.4 . 123 12 12 GLU CB C 33.060 0.4 . 124 12 12 GLU CG C 35.570 0.4 . 125 12 12 GLU N N 121.867 0.4 . 126 13 13 ASN H H 9.350 0.025 . 127 13 13 ASN HA H 4.720 0.025 . 128 13 13 ASN HB2 H 3.800 0.025 . 129 13 13 ASN HB3 H 2.790 0.025 . 130 13 13 ASN CA C 54.200 0.4 . 131 13 13 ASN CB C 39.870 0.4 . 132 13 13 ASN N N 121.822 0.4 . 133 14 14 TYR H H 8.357 0.025 . 134 14 14 TYR HA H 4.290 0.025 . 135 14 14 TYR HB2 H 3.120 0.025 . 136 14 14 TYR HB3 H 2.870 0.025 . 137 14 14 TYR HD1 H 6.920 0.025 . 138 14 14 TYR HD2 H 6.680 0.025 . 139 14 14 TYR HE1 H 6.490 0.025 . 140 14 14 TYR HE2 H 6.240 0.025 . 141 14 14 TYR CA C 60.700 0.4 . 142 14 14 TYR CB C 39.620 0.4 . 143 14 14 TYR CD1 C 131.710 0.4 . 144 14 14 TYR CD2 C 131.710 0.4 . 145 14 14 TYR CE1 C 118.020 0.4 . 146 14 14 TYR CE2 C 118.020 0.4 . 147 14 14 TYR N N 120.082 0.4 . 148 15 15 ASP H H 8.562 0.025 . 149 15 15 ASP HA H 4.060 0.025 . 150 15 15 ASP HB2 H 2.620 0.025 . 151 15 15 ASP HB3 H 2.620 0.025 . 152 15 15 ASP CA C 58.620 0.4 . 153 15 15 ASP CB C 41.140 0.4 . 154 15 15 ASP N N 118.245 0.4 . 155 16 16 LYS H H 7.801 0.025 . 156 16 16 LYS HA H 4.050 0.025 . 157 16 16 LYS HB2 H 1.720 0.025 . 158 16 16 LYS HB3 H 1.860 0.025 . 159 16 16 LYS HG2 H 1.600 0.025 . 160 16 16 LYS HG3 H 1.550 0.025 . 161 16 16 LYS HD2 H 1.750 0.025 . 162 16 16 LYS HD3 H 1.750 0.025 . 163 16 16 LYS HE2 H 3.020 0.025 . 164 16 16 LYS HE3 H 3.020 0.025 . 165 16 16 LYS CA C 58.610 0.4 . 166 16 16 LYS CB C 31.550 0.4 . 167 16 16 LYS CG C 25.350 0.4 . 168 16 16 LYS CD C 28.660 0.4 . 169 16 16 LYS CE C 42.210 0.4 . 170 16 16 LYS N N 118.806 0.4 . 171 17 17 PHE H H 7.543 0.025 . 172 17 17 PHE HA H 4.020 0.025 . 173 17 17 PHE HB2 H 3.040 0.025 . 174 17 17 PHE HB3 H 3.040 0.025 . 175 17 17 PHE HD1 H 7.130 0.025 . 176 17 17 PHE HD2 H 7.390 0.025 . 177 17 17 PHE HE1 H 6.970 0.025 . 178 17 17 PHE HE2 H 7.230 0.025 . 179 17 17 PHE CA C 61.620 0.4 . 180 17 17 PHE CB C 40.250 0.4 . 181 17 17 PHE CD1 C 131.390 0.4 . 182 17 17 PHE CD2 C 131.390 0.4 . 183 17 17 PHE CE1 C 129.540 0.4 . 184 17 17 PHE CE2 C 129.540 0.4 . 185 17 17 PHE N N 120.733 0.4 . 186 18 18 MET H H 8.063 0.025 . 187 18 18 MET HA H 3.210 0.025 . 188 18 18 MET HB2 H 1.190 0.025 . 189 18 18 MET HB3 H 1.190 0.025 . 190 18 18 MET HG2 H 1.460 0.025 . 191 18 18 MET HG3 H 2.010 0.025 . 192 18 18 MET HE H 1.526 0.025 . 193 18 18 MET CA C 59.860 0.4 . 194 18 18 MET CB C 34.110 0.4 . 195 18 18 MET CG C 32.760 0.4 . 196 18 18 MET CE C 17.565 0.4 . 197 18 18 MET N N 117.590 0.4 . 198 19 19 GLU H H 8.430 0.025 . 199 19 19 GLU HA H 3.830 0.025 . 200 19 19 GLU HB2 H 2.200 0.025 . 201 19 19 GLU HB3 H 1.760 0.025 . 202 19 19 GLU HG2 H 2.200 0.025 . 203 19 19 GLU HG3 H 2.070 0.025 . 204 19 19 GLU CA C 60.040 0.4 . 205 19 19 GLU CB C 29.790 0.4 . 206 19 19 GLU CG C 35.870 0.4 . 207 19 19 GLU N N 120.480 0.4 . 208 20 20 LYS H H 8.080 0.025 . 209 20 20 LYS HA H 4.070 0.025 . 210 20 20 LYS HB2 H 2.090 0.025 . 211 20 20 LYS HB3 H 1.990 0.025 . 212 20 20 LYS HG2 H 1.700 0.025 . 213 20 20 LYS HG3 H 1.550 0.025 . 214 20 20 LYS HD2 H 1.920 0.025 . 215 20 20 LYS HD3 H 1.680 0.025 . 216 20 20 LYS HE2 H 3.160 0.025 . 217 20 20 LYS HE3 H 3.050 0.025 . 218 20 20 LYS CA C 57.400 0.4 . 219 20 20 LYS CB C 31.940 0.4 . 220 20 20 LYS CG C 23.920 0.4 . 221 20 20 LYS CD C 28.340 0.4 . 222 20 20 LYS CE C 42.450 0.4 . 223 20 20 LYS N N 122.631 0.4 . 224 21 21 MET H H 7.554 0.025 . 225 21 21 MET HA H 3.810 0.025 . 226 21 21 MET HB2 H 1.086 0.025 . 227 21 21 MET HB3 H 1.086 0.025 . 228 21 21 MET HG2 H 1.300 0.025 . 229 21 21 MET HG3 H 1.300 0.025 . 230 21 21 MET HE H 1.475 0.025 . 231 21 21 MET CA C 56.310 0.4 . 232 21 21 MET CB C 32.729 0.4 . 233 21 21 MET CG C 33.760 0.4 . 234 21 21 MET CE C 16.748 0.4 . 235 21 21 MET N N 114.794 0.4 . 236 22 22 GLY H H 7.718 0.025 . 237 22 22 GLY HA2 H 3.650 0.025 . 238 22 22 GLY HA3 H 4.200 0.025 . 239 22 22 GLY CA C 45.310 0.4 . 240 22 22 GLY N N 107.423 0.4 . 241 23 23 VAL H H 7.491 0.025 . 242 23 23 VAL HA H 3.770 0.025 . 243 23 23 VAL HB H 1.340 0.025 . 244 23 23 VAL HG1 H 0.810 0.025 . 245 23 23 VAL HG2 H 0.530 0.025 . 246 23 23 VAL CA C 62.650 0.4 . 247 23 23 VAL CB C 32.060 0.4 . 248 23 23 VAL CG1 C 22.030 0.4 . 249 23 23 VAL CG2 C 21.660 0.4 . 250 23 23 VAL N N 121.380 0.4 . 251 24 24 ASN H H 8.780 0.025 . 252 24 24 ASN HA H 4.430 0.025 . 253 24 24 ASN HB2 H 3.180 0.025 . 254 24 24 ASN HB3 H 2.720 0.025 . 255 24 24 ASN CA C 54.090 0.4 . 256 24 24 ASN CB C 39.330 0.4 . 257 24 24 ASN N N 127.861 0.4 . 258 25 25 ILE H H 8.494 0.025 . 259 25 25 ILE HA H 3.660 0.025 . 260 25 25 ILE HB H 1.800 0.025 . 261 25 25 ILE HG12 H 1.480 0.025 . 262 25 25 ILE HG13 H 1.160 0.025 . 263 25 25 ILE HG2 H 0.960 0.025 . 264 25 25 ILE HD1 H 0.880 0.025 . 265 25 25 ILE CA C 65.350 0.4 . 266 25 25 ILE CB C 38.910 0.4 . 267 25 25 ILE CG1 C 29.410 0.4 . 268 25 25 ILE CG2 C 16.920 0.4 . 269 25 25 ILE CD1 C 13.980 0.4 . 270 25 25 ILE N N 121.002 0.4 . 271 26 26 VAL H H 7.569 0.025 . 272 26 26 VAL HA H 3.680 0.025 . 273 26 26 VAL HB H 2.070 0.025 . 274 26 26 VAL HG1 H 1.000 0.025 . 275 26 26 VAL HG2 H 0.920 0.025 . 276 26 26 VAL CA C 66.080 0.4 . 277 26 26 VAL CB C 31.930 0.4 . 278 26 26 VAL CG1 C 21.740 0.4 . 279 26 26 VAL CG2 C 21.380 0.4 . 280 26 26 VAL N N 121.014 0.4 . 281 27 27 LYS H H 7.729 0.025 . 282 27 27 LYS HA H 4.140 0.025 . 283 27 27 LYS CA C 58.240 0.4 . 284 27 27 LYS CB C 32.610 0.4 . 285 27 27 LYS CD C 28.750 0.4 . 286 27 27 LYS N N 118.674 0.4 . 287 28 28 ARG H H 8.418 0.025 . 288 28 28 ARG HA H 3.740 0.025 . 289 28 28 ARG HB2 H 1.670 0.025 . 290 28 28 ARG HB3 H 1.880 0.025 . 291 28 28 ARG HG2 H 1.190 0.025 . 292 28 28 ARG HG3 H 1.190 0.025 . 293 28 28 ARG HD2 H 2.880 0.025 . 294 28 28 ARG HD3 H 3.140 0.025 . 295 28 28 ARG CA C 60.040 0.4 . 296 28 28 ARG CB C 30.760 0.4 . 297 28 28 ARG CD C 44.820 0.4 . 298 28 28 ARG N N 119.667 0.4 . 299 29 29 LYS H H 7.611 0.025 . 300 29 29 LYS HA H 4.040 0.025 . 301 29 29 LYS HB2 H 1.890 0.025 . 302 29 29 LYS HB3 H 1.890 0.025 . 303 29 29 LYS HG2 H 1.620 0.025 . 304 29 29 LYS HG3 H 1.430 0.025 . 305 29 29 LYS HD2 H 1.660 0.025 . 306 29 29 LYS HD3 H 1.660 0.025 . 307 29 29 LYS HE2 H 2.930 0.025 . 308 29 29 LYS HE3 H 2.930 0.025 . 309 29 29 LYS CA C 59.460 0.4 . 310 29 29 LYS CB C 32.440 0.4 . 311 29 29 LYS CG C 25.500 0.4 . 312 29 29 LYS CD C 29.540 0.4 . 313 29 29 LYS CE C 42.310 0.4 . 314 29 29 LYS N N 118.502 0.4 . 315 30 30 LEU H H 7.292 0.025 . 316 30 30 LEU HA H 4.170 0.025 . 317 30 30 LEU HB2 H 1.750 0.025 . 318 30 30 LEU HB3 H 1.590 0.025 . 319 30 30 LEU HG H 1.630 0.025 . 320 30 30 LEU HD1 H 0.890 0.025 . 321 30 30 LEU HD2 H 0.800 0.025 . 322 30 30 LEU CA C 57.560 0.4 . 323 30 30 LEU CB C 42.320 0.4 . 324 30 30 LEU CG C 27.410 0.4 . 325 30 30 LEU CD1 C 24.930 0.4 . 326 30 30 LEU CD2 C 24.050 0.4 . 327 30 30 LEU N N 119.200 0.4 . 328 31 31 ALA H H 8.257 0.025 . 329 31 31 ALA HA H 4.080 0.025 . 330 31 31 ALA HB H 1.170 0.025 . 331 31 31 ALA CA C 54.370 0.4 . 332 31 31 ALA CB C 19.300 0.4 . 333 31 31 ALA N N 120.380 0.4 . 334 32 32 ALA H H 7.320 0.025 . 335 32 32 ALA HA H 4.130 0.025 . 336 32 32 ALA HB H 1.360 0.025 . 337 32 32 ALA CA C 54.060 0.4 . 338 32 32 ALA CB C 18.710 0.4 . 339 32 32 ALA N N 117.152 0.4 . 340 33 33 HIS H H 7.675 0.025 . 341 33 33 HIS HA H 5.000 0.025 . 342 33 33 HIS HB2 H 3.440 0.025 . 343 33 33 HIS HB3 H 3.060 0.025 . 344 33 33 HIS HD2 H 7.240 0.025 . 345 33 33 HIS CA C 54.200 0.4 . 346 33 33 HIS CB C 28.310 0.4 . 347 33 33 HIS CD2 C 120.550 0.4 . 348 33 33 HIS N N 115.869 0.4 . 349 34 34 ASP H H 7.430 0.025 . 350 34 34 ASP HA H 4.200 0.025 . 351 34 34 ASP CA C 54.450 0.4 . 352 34 34 ASP CB C 40.740 0.4 . 353 34 34 ASP N N 117.892 0.4 . 354 35 35 ASN H H 9.086 0.025 . 355 35 35 ASN HA H 4.310 0.025 . 356 35 35 ASN HB2 H 3.000 0.025 . 357 35 35 ASN HB3 H 2.720 0.025 . 358 35 35 ASN CA C 53.650 0.4 . 359 35 35 ASN CB C 37.760 0.4 . 360 35 35 ASN N N 118.996 0.4 . 361 36 36 LEU H H 6.914 0.025 . 362 36 36 LEU CA C 57.330 0.4 . 363 36 36 LEU CB C 42.810 0.4 . 364 36 36 LEU N N 118.708 0.4 . 365 37 37 LYS H H 9.246 0.025 . 366 37 37 LYS HA H 5.650 0.025 . 367 37 37 LYS HB2 H 1.850 0.025 . 368 37 37 LYS HB3 H 1.850 0.025 . 369 37 37 LYS HG2 H 1.630 0.025 . 370 37 37 LYS HG3 H 1.630 0.025 . 371 37 37 LYS HD2 H 1.660 0.025 . 372 37 37 LYS HD3 H 1.660 0.025 . 373 37 37 LYS HE2 H 2.930 0.025 . 374 37 37 LYS HE3 H 2.930 0.025 . 375 37 37 LYS CA C 55.170 0.4 . 376 37 37 LYS CB C 36.200 0.4 . 377 37 37 LYS CG C 25.290 0.4 . 378 37 37 LYS CD C 29.800 0.4 . 379 37 37 LYS CE C 41.870 0.4 . 380 37 37 LYS N N 126.148 0.4 . 381 38 38 LEU H H 9.324 0.025 . 382 38 38 LEU HA H 5.550 0.025 . 383 38 38 LEU HB2 H 1.590 0.025 . 384 38 38 LEU HB3 H 1.170 0.025 . 385 38 38 LEU HG H 1.490 0.025 . 386 38 38 LEU HD1 H 0.800 0.025 . 387 38 38 LEU HD2 H 0.330 0.025 . 388 38 38 LEU CA C 52.870 0.4 . 389 38 38 LEU CB C 46.720 0.4 . 390 38 38 LEU CG C 25.660 0.4 . 391 38 38 LEU CD1 C 24.210 0.4 . 392 38 38 LEU CD2 C 25.860 0.4 . 393 38 38 LEU N N 122.300 0.4 . 394 39 39 THR H H 9.191 0.025 . 395 39 39 THR HA H 5.280 0.025 . 396 39 39 THR HB H 4.040 0.025 . 397 39 39 THR HG2 H 1.170 0.025 . 398 39 39 THR CA C 62.950 0.4 . 399 39 39 THR CB C 70.590 0.4 . 400 39 39 THR CG2 C 21.220 0.4 . 401 39 39 THR N N 120.586 0.4 . 402 40 40 ILE H H 8.531 0.025 . 403 40 40 ILE HA H 4.860 0.025 . 404 40 40 ILE HB H 2.390 0.025 . 405 40 40 ILE HG12 H 1.710 0.025 . 406 40 40 ILE HG13 H 1.710 0.025 . 407 40 40 ILE HG2 H 0.820 0.025 . 408 40 40 ILE HD1 H 0.610 0.025 . 409 40 40 ILE CA C 61.570 0.4 . 410 40 40 ILE CB C 40.060 0.4 . 411 40 40 ILE CG1 C 28.140 0.4 . 412 40 40 ILE CG2 C 17.140 0.4 . 413 40 40 ILE CD1 C 12.160 0.4 . 414 40 40 ILE N N 128.371 0.4 . 415 41 41 THR H H 8.624 0.025 . 416 41 41 THR HA H 4.510 0.025 . 417 41 41 THR HB H 3.850 0.025 . 418 41 41 THR HG2 H 1.060 0.025 . 419 41 41 THR CA C 60.930 0.4 . 420 41 41 THR CB C 71.450 0.4 . 421 41 41 THR CG2 C 21.780 0.4 . 422 41 41 THR N N 120.285 0.4 . 423 42 42 GLN H H 9.050 0.025 . 424 42 42 GLN CA C 54.400 0.4 . 425 42 42 GLN CB C 30.560 0.4 . 426 42 42 GLN CG C 32.600 0.4 . 427 42 42 GLN N N 126.369 0.4 . 428 43 43 GLU H H 8.807 0.025 . 429 43 43 GLU HA H 4.400 0.025 . 430 43 43 GLU HB2 H 1.720 0.025 . 431 43 43 GLU HB3 H 1.850 0.025 . 432 43 43 GLU HG2 H 2.010 0.025 . 433 43 43 GLU HG3 H 2.010 0.025 . 434 43 43 GLU CA C 55.020 0.4 . 435 43 43 GLU CB C 31.630 0.4 . 436 43 43 GLU CG C 36.230 0.4 . 437 43 43 GLU N N 128.036 0.4 . 438 44 44 GLY H H 9.060 0.025 . 439 44 44 GLY HA2 H 3.560 0.025 . 440 44 44 GLY HA3 H 3.920 0.025 . 441 44 44 GLY CA C 47.460 0.4 . 442 44 44 GLY N N 117.000 0.4 . 443 45 45 ASN H H 8.769 0.025 . 444 45 45 ASN HA H 4.830 0.025 . 445 45 45 ASN HB2 H 3.140 0.025 . 446 45 45 ASN HB3 H 2.930 0.025 . 447 45 45 ASN CA C 53.040 0.4 . 448 45 45 ASN CB C 39.050 0.4 . 449 45 45 ASN N N 124.910 0.4 . 450 46 46 LYS H H 7.873 0.025 . 451 46 46 LYS HA H 4.890 0.025 . 452 46 46 LYS HB2 H 1.860 0.025 . 453 46 46 LYS HB3 H 1.700 0.025 . 454 46 46 LYS HG2 H 1.280 0.025 . 455 46 46 LYS HG3 H 1.100 0.025 . 456 46 46 LYS HD2 H 1.560 0.025 . 457 46 46 LYS HD3 H 1.560 0.025 . 458 46 46 LYS HE2 H 2.810 0.025 . 459 46 46 LYS HE3 H 2.810 0.025 . 460 46 46 LYS CA C 55.760 0.4 . 461 46 46 LYS CB C 34.610 0.4 . 462 46 46 LYS CG C 25.160 0.4 . 463 46 46 LYS CD C 29.600 0.4 . 464 46 46 LYS CE C 42.150 0.4 . 465 46 46 LYS N N 120.293 0.4 . 466 47 47 PHE H H 9.130 0.025 . 467 47 47 PHE HA H 4.700 0.025 . 468 47 47 PHE HB2 H 1.570 0.025 . 469 47 47 PHE HB3 H 1.110 0.025 . 470 47 47 PHE HD1 H 6.730 0.025 . 471 47 47 PHE HD2 H 6.460 0.025 . 472 47 47 PHE HE1 H 7.040 0.025 . 473 47 47 PHE HE2 H 6.790 0.025 . 474 47 47 PHE CA C 56.450 0.4 . 475 47 47 PHE CB C 43.050 0.4 . 476 47 47 PHE CD1 C 130.820 0.4 . 477 47 47 PHE CD2 C 130.820 0.4 . 478 47 47 PHE CE1 C 130.600 0.4 . 479 47 47 PHE CE2 C 130.600 0.4 . 480 47 47 PHE N N 127.531 0.4 . 481 48 48 THR H H 8.318 0.025 . 482 48 48 THR HA H 4.770 0.025 . 483 48 48 THR HB H 3.860 0.025 . 484 48 48 THR HG2 H 1.030 0.025 . 485 48 48 THR CA C 62.090 0.4 . 486 48 48 THR CB C 70.280 0.4 . 487 48 48 THR CG2 C 20.590 0.4 . 488 48 48 THR N N 115.162 0.4 . 489 49 49 VAL H H 9.580 0.025 . 490 49 49 VAL HA H 4.840 0.025 . 491 49 49 VAL HB H 2.140 0.025 . 492 49 49 VAL HG2 H 0.840 0.025 . 493 49 49 VAL CA C 61.110 0.4 . 494 49 49 VAL CB C 34.330 0.4 . 495 49 49 VAL CG1 C 20.790 0.4 . 496 49 49 VAL CG2 C 20.820 0.4 . 497 49 49 VAL N N 127.272 0.4 . 498 50 50 LYS H H 9.175 0.025 . 499 50 50 LYS HA H 4.993 0.025 . 500 50 50 LYS HB2 H 1.800 0.025 . 501 50 50 LYS HB3 H 1.990 0.025 . 502 50 50 LYS HG2 H 1.320 0.025 . 503 50 50 LYS HG3 H 1.460 0.025 . 504 50 50 LYS HD2 H 1.630 0.025 . 505 50 50 LYS HD3 H 1.630 0.025 . 506 50 50 LYS HE2 H 2.930 0.025 . 507 50 50 LYS HE3 H 2.930 0.025 . 508 50 50 LYS CA C 55.500 0.4 . 509 50 50 LYS CB C 33.320 0.4 . 510 50 50 LYS CG C 24.960 0.4 . 511 50 50 LYS CD C 29.490 0.4 . 512 50 50 LYS N N 127.439 0.4 . 513 51 51 GLU H H 9.173 0.025 . 514 51 51 GLU HA H 5.090 0.025 . 515 51 51 GLU HB2 H 2.040 0.025 . 516 51 51 GLU HB3 H 2.040 0.025 . 517 51 51 GLU HG2 H 2.340 0.025 . 518 51 51 GLU HG3 H 2.340 0.025 . 519 51 51 GLU CA C 55.160 0.4 . 520 51 51 GLU CB C 31.450 0.4 . 521 51 51 GLU CG C 36.150 0.4 . 522 51 51 GLU N N 128.140 0.4 . 523 52 52 SER H H 9.015 0.025 . 524 52 52 SER CA C 56.630 0.4 . 525 52 52 SER CB C 65.290 0.4 . 526 52 52 SER N N 120.997 0.4 . 527 53 53 SER H H 9.013 0.025 . 528 53 53 SER CA C 56.780 0.4 . 529 53 53 SER CB C 68.320 0.4 . 530 53 53 SER N N 117.567 0.4 . 531 54 54 ALA H H 9.009 0.025 . 532 54 54 ALA HA H 4.030 0.025 . 533 54 54 ALA HB H 0.880 0.025 . 534 54 54 ALA CA C 54.030 0.4 . 535 54 54 ALA CB C 18.380 0.4 . 536 54 54 ALA N N 119.830 0.4 . 537 55 55 PHE H H 8.050 0.025 . 538 55 55 PHE N N 112.640 0.4 . 539 57 57 ASN H H 8.487 0.025 . 540 57 57 ASN HA H 5.840 0.025 . 541 57 57 ASN HB2 H 2.770 0.025 . 542 57 57 ASN HB3 H 2.770 0.025 . 543 57 57 ASN CA C 53.190 0.4 . 544 57 57 ASN CB C 40.990 0.4 . 545 57 57 ASN N N 119.170 0.4 . 546 58 58 ILE H H 8.803 0.025 . 547 58 58 ILE HA H 4.860 0.025 . 548 58 58 ILE HB H 1.930 0.025 . 549 58 58 ILE HG12 H 1.520 0.025 . 550 58 58 ILE HG13 H 1.520 0.025 . 551 58 58 ILE HG2 H 0.920 0.025 . 552 58 58 ILE HD1 H 0.880 0.025 . 553 58 58 ILE CA C 60.150 0.4 . 554 58 58 ILE CB C 43.590 0.4 . 555 58 58 ILE CG1 C 27.700 0.4 . 556 58 58 ILE CG2 C 18.050 0.4 . 557 58 58 ILE CD1 C 14.130 0.4 . 558 58 58 ILE N N 117.653 0.4 . 559 59 59 GLU H H 8.519 0.025 . 560 59 59 GLU HA H 5.260 0.025 . 561 59 59 GLU HB2 H 1.960 0.025 . 562 59 59 GLU HB3 H 1.960 0.025 . 563 59 59 GLU HG2 H 2.010 0.025 . 564 59 59 GLU HG3 H 2.010 0.025 . 565 59 59 GLU CA C 60.170 0.4 . 566 59 59 GLU CB C 32.900 0.4 . 567 59 59 GLU CG C 37.290 0.4 . 568 59 59 GLU N N 123.376 0.4 . 569 60 60 VAL H H 9.227 0.025 . 570 60 60 VAL HA H 4.460 0.025 . 571 60 60 VAL HB H 2.260 0.025 . 572 60 60 VAL HG1 H 1.210 0.025 . 573 60 60 VAL HG2 H 1.210 0.025 . 574 60 60 VAL CA C 61.730 0.4 . 575 60 60 VAL CB C 35.030 0.4 . 576 60 60 VAL CG1 C 21.580 0.4 . 577 60 60 VAL CG2 C 21.510 0.4 . 578 60 60 VAL N N 127.157 0.4 . 579 61 61 VAL H H 8.179 0.025 . 580 61 61 VAL HA H 5.160 0.025 . 581 61 61 VAL HB H 1.890 0.025 . 582 61 61 VAL HG1 H 0.940 0.025 . 583 61 61 VAL HG2 H 0.830 0.025 . 584 61 61 VAL CA C 60.350 0.4 . 585 61 61 VAL CB C 34.600 0.4 . 586 61 61 VAL CG1 C 21.360 0.4 . 587 61 61 VAL CG2 C 21.170 0.4 . 588 61 61 VAL N N 125.109 0.4 . 589 62 62 PHE H H 8.432 0.025 . 590 62 62 PHE HA H 4.840 0.025 . 591 62 62 PHE HB2 H 2.790 0.025 . 592 62 62 PHE HB3 H 2.790 0.025 . 593 62 62 PHE HD1 H 6.390 0.025 . 594 62 62 PHE HD2 H 6.650 0.025 . 595 62 62 PHE HE1 H 6.300 0.025 . 596 62 62 PHE HE2 H 6.560 0.025 . 597 62 62 PHE CA C 55.320 0.4 . 598 62 62 PHE CB C 41.060 0.4 . 599 62 62 PHE CD1 C 132.230 0.4 . 600 62 62 PHE CD2 C 132.230 0.4 . 601 62 62 PHE N N 121.713 0.4 . 602 63 63 GLU H H 9.386 0.025 . 603 63 63 GLU HA H 5.330 0.025 . 604 63 63 GLU HB2 H 1.970 0.025 . 605 63 63 GLU HB3 H 1.860 0.025 . 606 63 63 GLU HG2 H 2.230 0.025 . 607 63 63 GLU HG3 H 2.230 0.025 . 608 63 63 GLU CA C 53.700 0.4 . 609 63 63 GLU CB C 32.720 0.4 . 610 63 63 GLU CG C 36.570 0.4 . 611 63 63 GLU N N 119.775 0.4 . 612 64 64 LEU H H 8.834 0.025 . 613 64 64 LEU HA H 4.530 0.025 . 614 64 64 LEU HB2 H 2.020 0.025 . 615 64 64 LEU HB3 H 1.750 0.025 . 616 64 64 LEU HG H 2.160 0.025 . 617 64 64 LEU HD1 H 1.180 0.025 . 618 64 64 LEU HD2 H 0.740 0.025 . 619 64 64 LEU CA C 56.770 0.4 . 620 64 64 LEU CB C 41.390 0.4 . 621 64 64 LEU CG C 26.850 0.4 . 622 64 64 LEU CD1 C 27.060 0.4 . 623 64 64 LEU CD2 C 23.060 0.4 . 624 64 64 LEU N N 124.568 0.4 . 625 65 65 GLY H H 9.299 0.025 . 626 65 65 GLY HA2 H 3.690 0.025 . 627 65 65 GLY HA3 H 4.290 0.025 . 628 65 65 GLY CA C 46.210 0.4 . 629 65 65 GLY N N 108.336 0.4 . 630 66 66 VAL H H 7.905 0.025 . 631 66 66 VAL HA H 4.380 0.025 . 632 66 66 VAL HB H 2.380 0.025 . 633 66 66 VAL HG1 H 0.940 0.025 . 634 66 66 VAL HG2 H 0.940 0.025 . 635 66 66 VAL CA C 62.660 0.4 . 636 66 66 VAL CB C 32.900 0.4 . 637 66 66 VAL CG1 C 20.930 0.4 . 638 66 66 VAL CG2 C 21.650 0.4 . 639 66 66 VAL N N 121.972 0.4 . 640 67 67 THR H H 8.784 0.025 . 641 67 67 THR HA H 4.390 0.025 . 642 67 67 THR HB H 3.920 0.025 . 643 67 67 THR HG2 H 1.140 0.025 . 644 67 67 THR CA C 64.580 0.4 . 645 67 67 THR CB C 69.140 0.4 . 646 67 67 THR CG2 C 22.490 0.4 . 647 67 67 THR N N 129.168 0.4 . 648 68 68 PHE H H 9.687 0.025 . 649 68 68 PHE HA H 5.120 0.025 . 650 68 68 PHE HB2 H 3.540 0.025 . 651 68 68 PHE HB3 H 3.430 0.025 . 652 68 68 PHE HD1 H 7.570 0.025 . 653 68 68 PHE HD2 H 7.840 0.025 . 654 68 68 PHE HE1 H 7.020 0.025 . 655 68 68 PHE HE2 H 7.280 0.025 . 656 68 68 PHE CA C 56.240 0.4 . 657 68 68 PHE CB C 41.980 0.4 . 658 68 68 PHE CD1 C 133.750 0.4 . 659 68 68 PHE CD2 C 133.750 0.4 . 660 68 68 PHE CE1 C 130.520 0.4 . 661 68 68 PHE CE2 C 130.520 0.4 . 662 68 68 PHE N N 126.387 0.4 . 663 69 69 ASN H H 8.370 0.025 . 664 69 69 ASN HA H 5.340 0.025 . 665 69 69 ASN HB2 H 2.280 0.025 . 666 69 69 ASN HB3 H 2.280 0.025 . 667 69 69 ASN CA C 51.630 0.4 . 668 69 69 ASN CB C 40.640 0.4 . 669 69 69 ASN N N 116.298 0.4 . 670 70 70 TYR H H 8.655 0.025 . 671 70 70 TYR N N 120.913 0.4 . 672 73 73 ALA HA H 3.760 0.025 . 673 73 73 ALA HB H 1.130 0.025 . 674 73 73 ALA CA C 53.600 0.4 . 675 73 73 ALA CB C 17.960 0.4 . 676 74 74 ASP H H 8.575 0.025 . 677 74 74 ASP CA C 52.960 0.4 . 678 74 74 ASP CB C 39.210 0.4 . 679 74 74 ASP N N 113.641 0.4 . 680 75 75 GLY H H 7.745 0.025 . 681 75 75 GLY HA2 H 3.440 0.025 . 682 75 75 GLY HA3 H 4.290 0.025 . 683 75 75 GLY CA C 44.800 0.4 . 684 75 75 GLY N N 107.874 0.4 . 685 76 76 THR H H 7.724 0.025 . 686 76 76 THR HB H 3.700 0.025 . 687 76 76 THR HG2 H 0.920 0.025 . 688 76 76 THR CA C 64.980 0.4 . 689 76 76 THR CB C 68.240 0.4 . 690 76 76 THR CG2 C 20.840 0.4 . 691 76 76 THR N N 119.192 0.4 . 692 77 77 GLU H H 8.468 0.025 . 693 77 77 GLU CA C 56.450 0.4 . 694 77 77 GLU CB C 31.500 0.4 . 695 77 77 GLU CG C 37.030 0.4 . 696 77 77 GLU N N 128.678 0.4 . 697 78 78 LEU H H 8.875 0.025 . 698 78 78 LEU HA H 5.130 0.025 . 699 78 78 LEU HB2 H 1.000 0.025 . 700 78 78 LEU HB3 H 1.000 0.025 . 701 78 78 LEU HG H 1.330 0.025 . 702 78 78 LEU HD1 H 0.230 0.025 . 703 78 78 LEU HD2 H 0.500 0.025 . 704 78 78 LEU CA C 53.230 0.4 . 705 78 78 LEU CB C 45.400 0.4 . 706 78 78 LEU CG C 27.750 0.4 . 707 78 78 LEU CD1 C 25.820 0.4 . 708 78 78 LEU CD2 C 25.150 0.4 . 709 78 78 LEU N N 124.431 0.4 . 710 79 79 ARG HA H 5.390 0.025 . 711 79 79 ARG HB2 H 1.510 0.025 . 712 79 79 ARG HB3 H 1.510 0.025 . 713 79 79 ARG HG2 H 1.220 0.025 . 714 79 79 ARG HG3 H 1.220 0.025 . 715 79 79 ARG HD2 H 3.140 0.025 . 716 79 79 ARG HD3 H 3.050 0.025 . 717 79 79 ARG CA C 54.560 0.4 . 718 79 79 ARG CB C 33.860 0.4 . 719 79 79 ARG CG C 27.850 0.4 . 720 79 79 ARG CD C 43.740 0.4 . 721 80 80 GLY H H 9.026 0.025 . 722 80 80 GLY HA2 H 3.920 0.025 . 723 80 80 GLY HA3 H 4.380 0.025 . 724 80 80 GLY CA C 46.730 0.4 . 725 80 80 GLY N N 115.450 0.4 . 726 81 81 THR H H 6.937 0.025 . 727 81 81 THR HA H 4.680 0.025 . 728 81 81 THR HB H 3.760 0.025 . 729 81 81 THR HG2 H 0.930 0.025 . 730 81 81 THR CA C 59.010 0.4 . 731 81 81 THR CB C 73.140 0.4 . 732 81 81 THR CG2 C 21.680 0.4 . 733 81 81 THR N N 106.379 0.4 . 734 82 82 TRP H H 9.126 0.025 . 735 82 82 TRP HA H 5.350 0.025 . 736 82 82 TRP HE3 H 7.140 0.025 . 737 82 82 TRP HZ2 H 6.750 0.025 . 738 82 82 TRP HZ3 H 6.640 0.025 . 739 82 82 TRP HH2 H 6.460 0.025 . 740 82 82 TRP CA C 56.400 0.4 . 741 82 82 TRP CB C 33.630 0.4 . 742 82 82 TRP CE3 C 120.890 0.4 . 743 82 82 TRP CZ2 C 113.600 0.4 . 744 82 82 TRP CZ3 C 120.830 0.4 . 745 82 82 TRP CH2 C 122.230 0.4 . 746 82 82 TRP N N 120.025 0.4 . 747 83 83 SER H H 9.045 0.025 . 748 83 83 SER HA H 5.490 0.025 . 749 83 83 SER HB2 H 3.910 0.025 . 750 83 83 SER HB3 H 3.860 0.025 . 751 83 83 SER CA C 57.080 0.4 . 752 83 83 SER CB C 65.680 0.4 . 753 83 83 SER N N 115.180 0.4 . 754 84 84 LEU H H 8.889 0.025 . 755 84 84 LEU HA H 5.200 0.025 . 756 84 84 LEU HB2 H 1.870 0.025 . 757 84 84 LEU HB3 H 1.370 0.025 . 758 84 84 LEU HG H 1.520 0.025 . 759 84 84 LEU HD1 H 0.960 0.025 . 760 84 84 LEU HD2 H 0.880 0.025 . 761 84 84 LEU CA C 54.600 0.4 . 762 84 84 LEU CB C 45.130 0.4 . 763 84 84 LEU CG C 27.210 0.4 . 764 84 84 LEU CD1 C 26.070 0.4 . 765 84 84 LEU CD2 C 24.340 0.4 . 766 84 84 LEU N N 125.420 0.4 . 767 85 85 GLU H H 8.964 0.025 . 768 85 85 GLU HA H 4.610 0.025 . 769 85 85 GLU HB2 H 1.970 0.025 . 770 85 85 GLU HB3 H 1.840 0.025 . 771 85 85 GLU HG2 H 2.140 0.025 . 772 85 85 GLU HG3 H 2.140 0.025 . 773 85 85 GLU CA C 55.310 0.4 . 774 85 85 GLU CB C 31.470 0.4 . 775 85 85 GLU CG C 35.970 0.4 . 776 85 85 GLU N N 127.397 0.4 . 777 86 86 GLY H H 9.039 0.025 . 778 86 86 GLY HA2 H 3.680 0.025 . 779 86 86 GLY HA3 H 3.990 0.025 . 780 86 86 GLY CA C 47.580 0.4 . 781 86 86 GLY N N 117.395 0.4 . 782 87 87 ASN H H 8.765 0.025 . 783 87 87 ASN HA H 4.820 0.025 . 784 87 87 ASN HB2 H 2.980 0.025 . 785 87 87 ASN HB3 H 2.880 0.025 . 786 87 87 ASN CA C 53.170 0.4 . 787 87 87 ASN CB C 38.800 0.4 . 788 87 87 ASN N N 122.457 0.4 . 789 88 88 LYS H H 7.986 0.025 . 790 88 88 LYS HA H 4.960 0.025 . 791 88 88 LYS HB2 H 1.930 0.025 . 792 88 88 LYS HB3 H 1.930 0.025 . 793 88 88 LYS HG2 H 1.630 0.025 . 794 88 88 LYS HG3 H 1.630 0.025 . 795 88 88 LYS HD2 H 1.950 0.025 . 796 88 88 LYS HD3 H 1.950 0.025 . 797 88 88 LYS HE2 H 2.960 0.025 . 798 88 88 LYS HE3 H 2.960 0.025 . 799 88 88 LYS CA C 56.000 0.4 . 800 88 88 LYS CB C 35.580 0.4 . 801 88 88 LYS CG C 24.770 0.4 . 802 88 88 LYS CD C 29.810 0.4 . 803 88 88 LYS CE C 41.910 0.4 . 804 88 88 LYS N N 117.971 0.4 . 805 89 89 LEU H H 8.622 0.025 . 806 89 89 LEU HA H 5.010 0.025 . 807 89 89 LEU HB2 H 1.110 0.025 . 808 89 89 LEU HB3 H 0.950 0.025 . 809 89 89 LEU HG H 0.950 0.025 . 810 89 89 LEU HD1 H -0.512 0.025 . 811 89 89 LEU HD2 H -0.129 0.025 . 812 89 89 LEU CA C 53.450 0.4 . 813 89 89 LEU CB C 43.856 0.4 . 814 89 89 LEU CG C 26.970 0.4 . 815 89 89 LEU CD1 C 23.731 0.4 . 816 89 89 LEU CD2 C 23.931 0.4 . 817 89 89 LEU N N 122.876 0.4 . 818 90 90 ILE H H 9.589 0.025 . 819 90 90 ILE HA H 4.600 0.025 . 820 90 90 ILE HB H 1.960 0.025 . 821 90 90 ILE HG12 H 1.460 0.025 . 822 90 90 ILE HG13 H 1.340 0.025 . 823 90 90 ILE HG2 H 0.820 0.025 . 824 90 90 ILE HD1 H 0.820 0.025 . 825 90 90 ILE CA C 60.250 0.4 . 826 90 90 ILE CB C 38.760 0.4 . 827 90 90 ILE CG1 C 27.290 0.4 . 828 90 90 ILE CG2 C 17.650 0.4 . 829 90 90 ILE CD1 C 12.580 0.4 . 830 90 90 ILE N N 124.780 0.4 . 831 91 91 GLY H H 9.620 0.025 . 832 91 91 GLY HA2 H 2.090 0.025 . 833 91 91 GLY HA3 H 4.460 0.025 . 834 91 91 GLY CA C 44.680 0.4 . 835 91 91 GLY N N 121.700 0.4 . 836 92 92 LYS H H 7.730 0.025 . 837 92 92 LYS HA H 4.710 0.025 . 838 92 92 LYS HB2 H 1.520 0.025 . 839 92 92 LYS HB3 H 1.400 0.025 . 840 92 92 LYS HG2 H 1.180 0.025 . 841 92 92 LYS HG3 H 1.180 0.025 . 842 92 92 LYS HD2 H 1.530 0.025 . 843 92 92 LYS HD3 H 1.530 0.025 . 844 92 92 LYS HE2 H 2.830 0.025 . 845 92 92 LYS HE3 H 2.830 0.025 . 846 92 92 LYS CA C 55.450 0.4 . 847 92 92 LYS CB C 33.530 0.4 . 848 92 92 LYS CG C 24.310 0.4 . 849 92 92 LYS CD C 29.190 0.4 . 850 92 92 LYS CE C 42.060 0.4 . 851 92 92 LYS N N 127.600 0.4 . 852 93 93 PHE H H 8.443 0.025 . 853 93 93 PHE HA H 5.200 0.025 . 854 93 93 PHE HB2 H 2.910 0.025 . 855 93 93 PHE HB3 H 2.660 0.025 . 856 93 93 PHE HD1 H 6.310 0.025 . 857 93 93 PHE HD2 H 6.570 0.025 . 858 93 93 PHE HE1 H 5.740 0.025 . 859 93 93 PHE HE2 H 6.000 0.025 . 860 93 93 PHE CA C 55.960 0.4 . 861 93 93 PHE CB C 44.350 0.4 . 862 93 93 PHE CD1 C 130.660 0.4 . 863 93 93 PHE CD2 C 130.660 0.4 . 864 93 93 PHE CE1 C 130.570 0.4 . 865 93 93 PHE CE2 C 130.570 0.4 . 866 93 93 PHE N N 122.003 0.4 . 867 94 94 LYS H H 8.803 0.025 . 868 94 94 LYS HA H 5.050 0.025 . 869 94 94 LYS HB2 H 1.570 0.025 . 870 94 94 LYS HB3 H 1.570 0.025 . 871 94 94 LYS HG2 H 1.340 0.025 . 872 94 94 LYS HG3 H 1.280 0.025 . 873 94 94 LYS HD2 H 1.630 0.025 . 874 94 94 LYS HD3 H 1.630 0.025 . 875 94 94 LYS HE2 H 2.950 0.025 . 876 94 94 LYS HE3 H 2.950 0.025 . 877 94 94 LYS CA C 55.150 0.4 . 878 94 94 LYS CB C 36.180 0.4 . 879 94 94 LYS CG C 24.980 0.4 . 880 94 94 LYS CD C 30.060 0.4 . 881 94 94 LYS CE C 42.310 0.4 . 882 94 94 LYS N N 119.319 0.4 . 883 95 95 ARG H H 8.738 0.025 . 884 95 95 ARG HA H 4.760 0.025 . 885 95 95 ARG HB2 H 2.080 0.025 . 886 95 95 ARG HB3 H 2.080 0.025 . 887 95 95 ARG HG2 H 1.310 0.025 . 888 95 95 ARG HG3 H 1.770 0.025 . 889 95 95 ARG HD2 H 3.620 0.025 . 890 95 95 ARG HD3 H 3.620 0.025 . 891 95 95 ARG CA C 56.030 0.4 . 892 95 95 ARG CB C 31.720 0.4 . 893 95 95 ARG CG C 28.430 0.4 . 894 95 95 ARG CD C 44.530 0.4 . 895 95 95 ARG N N 122.142 0.4 . 896 96 96 THR H H 8.520 0.025 . 897 96 96 THR HA H 4.060 0.025 . 898 96 96 THR HB H 4.300 0.025 . 899 96 96 THR HG2 H 1.110 0.025 . 900 96 96 THR CA C 64.140 0.4 . 901 96 96 THR CB C 68.570 0.4 . 902 96 96 THR CG2 C 22.570 0.4 . 903 96 96 THR N N 117.210 0.4 . 904 97 97 ASP H H 8.932 0.025 . 905 97 97 ASP HA H 4.330 0.025 . 906 97 97 ASP HB2 H 2.880 0.025 . 907 97 97 ASP HB3 H 2.720 0.025 . 908 97 97 ASP CA C 56.200 0.4 . 909 97 97 ASP CB C 38.860 0.4 . 910 97 97 ASP N N 120.647 0.4 . 911 98 98 ASN H H 8.614 0.025 . 912 98 98 ASN HA H 4.750 0.025 . 913 98 98 ASN HB2 H 3.130 0.025 . 914 98 98 ASN HB3 H 2.620 0.025 . 915 98 98 ASN CA C 51.640 0.4 . 916 98 98 ASN CB C 39.340 0.4 . 917 98 98 ASN N N 116.362 0.4 . 918 99 99 GLY H H 7.811 0.025 . 919 99 99 GLY HA2 H 3.870 0.025 . 920 99 99 GLY HA3 H 4.120 0.025 . 921 99 99 GLY CA C 46.300 0.4 . 922 99 99 GLY N N 107.794 0.4 . 923 100 100 ASN H H 8.416 0.025 . 924 100 100 ASN HA H 4.690 0.025 . 925 100 100 ASN HB2 H 3.030 0.025 . 926 100 100 ASN HB3 H 2.690 0.025 . 927 100 100 ASN CA C 53.210 0.4 . 928 100 100 ASN CB C 38.970 0.4 . 929 100 100 ASN N N 118.972 0.4 . 930 101 101 GLU H H 8.730 0.025 . 931 101 101 GLU HA H 4.790 0.025 . 932 101 101 GLU HB2 H 2.030 0.025 . 933 101 101 GLU HB3 H 2.030 0.025 . 934 101 101 GLU HG2 H 2.420 0.025 . 935 101 101 GLU HG3 H 2.240 0.025 . 936 101 101 GLU CA C 57.020 0.4 . 937 101 101 GLU CB C 31.970 0.4 . 938 101 101 GLU CG C 37.330 0.4 . 939 101 101 GLU N N 119.642 0.4 . 940 102 102 LEU H H 8.908 0.025 . 941 102 102 LEU HA H 5.200 0.025 . 942 102 102 LEU HB2 H 1.780 0.025 . 943 102 102 LEU HB3 H 1.480 0.025 . 944 102 102 LEU HG H 1.840 0.025 . 945 102 102 LEU HD1 H 1.100 0.025 . 946 102 102 LEU HD2 H 0.930 0.025 . 947 102 102 LEU CA C 55.260 0.4 . 948 102 102 LEU CB C 45.870 0.4 . 949 102 102 LEU CG C 29.060 0.4 . 950 102 102 LEU CD1 C 26.370 0.4 . 951 102 102 LEU CD2 C 26.130 0.4 . 952 102 102 LEU N N 125.033 0.4 . 953 103 103 ASN H H 8.452 0.025 . 954 103 103 ASN HA H 5.670 0.025 . 955 103 103 ASN HB2 H 2.850 0.025 . 956 103 103 ASN HB3 H 2.580 0.025 . 957 103 103 ASN CA C 52.150 0.4 . 958 103 103 ASN CB C 41.970 0.4 . 959 103 103 ASN N N 123.919 0.4 . 960 104 104 THR H H 9.050 0.025 . 961 104 104 THR HA H 5.530 0.025 . 962 104 104 THR HB H 3.940 0.025 . 963 104 104 THR HG2 H 1.060 0.025 . 964 104 104 THR CA C 58.550 0.4 . 965 104 104 THR CB C 70.450 0.4 . 966 104 104 THR N N 117.100 0.4 . 967 105 105 VAL HA H 5.290 0.025 . 968 105 105 VAL HB H 2.000 0.025 . 969 105 105 VAL HG1 H 0.950 0.025 . 970 105 105 VAL HG2 H 0.950 0.025 . 971 105 105 VAL CA C 61.070 0.4 . 972 105 105 VAL CB C 36.290 0.4 . 973 105 105 VAL CG1 C 21.810 0.4 . 974 106 106 ARG H H 9.466 0.025 . 975 106 106 ARG CA C 54.890 0.4 . 976 106 106 ARG CB C 33.890 0.4 . 977 106 106 ARG CG C 27.860 0.4 . 978 106 106 ARG CD C 42.440 0.4 . 979 106 106 ARG N N 124.249 0.4 . 980 107 107 GLU H H 8.605 0.025 . 981 107 107 GLU HA H 4.960 0.025 . 982 107 107 GLU HB2 H 2.030 0.025 . 983 107 107 GLU HB3 H 1.830 0.025 . 984 107 107 GLU HG2 H 2.140 0.025 . 985 107 107 GLU HG3 H 2.140 0.025 . 986 107 107 GLU CA C 54.810 0.4 . 987 107 107 GLU CB C 33.800 0.4 . 988 107 107 GLU CG C 35.700 0.4 . 989 107 107 GLU N N 120.784 0.4 . 990 108 108 ILE H H 8.732 0.025 . 991 108 108 ILE HA H 4.780 0.025 . 992 108 108 ILE HB H 1.660 0.025 . 993 108 108 ILE HG12 H 0.670 0.025 . 994 108 108 ILE HG13 H 0.670 0.025 . 995 108 108 ILE HG2 H 0.740 0.025 . 996 108 108 ILE HD1 H 0.310 0.025 . 997 108 108 ILE CA C 59.050 0.4 . 998 108 108 ILE CB C 36.670 0.4 . 999 108 108 ILE CG1 C 26.820 0.4 . 1000 108 108 ILE CG2 C 17.160 0.4 . 1001 108 108 ILE CD1 C 12.220 0.4 . 1002 108 108 ILE N N 124.182 0.4 . 1003 109 109 ILE H H 8.903 0.025 . 1004 109 109 ILE HA H 4.250 0.025 . 1005 109 109 ILE HB H 1.690 0.025 . 1006 109 109 ILE HG12 H 1.360 0.025 . 1007 109 109 ILE HG13 H 1.360 0.025 . 1008 109 109 ILE HG2 H 0.830 0.025 . 1009 109 109 ILE HD1 H 0.770 0.025 . 1010 109 109 ILE CA C 61.100 0.4 . 1011 109 109 ILE CB C 39.290 0.4 . 1012 109 109 ILE CG1 C 27.180 0.4 . 1013 109 109 ILE CG2 C 17.030 0.4 . 1014 109 109 ILE CD1 C 12.650 0.4 . 1015 109 109 ILE N N 129.631 0.4 . 1016 110 110 GLY H H 9.123 0.025 . 1017 110 110 GLY HA2 H 3.670 0.025 . 1018 110 110 GLY HA3 H 4.000 0.025 . 1019 110 110 GLY CA C 47.690 0.4 . 1020 110 110 GLY N N 119.473 0.4 . 1021 111 111 ASP H H 8.699 0.025 . 1022 111 111 ASP HA H 4.750 0.025 . 1023 111 111 ASP HB2 H 2.900 0.025 . 1024 111 111 ASP HB3 H 2.820 0.025 . 1025 111 111 ASP CA C 54.100 0.4 . 1026 111 111 ASP CB C 41.490 0.4 . 1027 111 111 ASP N N 123.998 0.4 . 1028 112 112 GLU H H 7.924 0.025 . 1029 112 112 GLU HA H 5.150 0.025 . 1030 112 112 GLU HB2 H 2.010 0.025 . 1031 112 112 GLU HB3 H 2.010 0.025 . 1032 112 112 GLU HG2 H 2.520 0.025 . 1033 112 112 GLU HG3 H 2.250 0.025 . 1034 112 112 GLU CA C 55.560 0.4 . 1035 112 112 GLU CB C 33.200 0.4 . 1036 112 112 GLU CG C 37.560 0.4 . 1037 112 112 GLU N N 118.194 0.4 . 1038 113 113 LEU H H 7.851 0.025 . 1039 113 113 LEU HA H 4.400 0.025 . 1040 113 113 LEU HB2 H 0.670 0.025 . 1041 113 113 LEU HB3 H -0.817 0.025 . 1042 113 113 LEU HG H 0.780 0.025 . 1043 113 113 LEU HD1 H -0.434 0.025 . 1044 113 113 LEU HD2 H 0.029 0.025 . 1045 113 113 LEU CA C 54.140 0.4 . 1046 113 113 LEU CB C 42.180 0.4 . 1047 113 113 LEU CG C 27.290 0.4 . 1048 113 113 LEU CD1 C 24.300 0.4 . 1049 113 113 LEU CD2 C 24.301 0.4 . 1050 113 113 LEU N N 123.501 0.4 . 1051 114 114 VAL H H 9.357 0.025 . 1052 114 114 VAL HA H 4.520 0.025 . 1053 114 114 VAL HB H 2.010 0.025 . 1054 114 114 VAL HG1 H 0.960 0.025 . 1055 114 114 VAL HG2 H 0.840 0.025 . 1056 114 114 VAL CA C 62.290 0.4 . 1057 114 114 VAL CB C 33.430 0.4 . 1058 114 114 VAL CG1 C 21.510 0.4 . 1059 114 114 VAL CG2 C 20.980 0.4 . 1060 114 114 VAL N N 127.898 0.4 . 1061 115 115 GLN H H 9.552 0.025 . 1062 115 115 GLN HA H 5.710 0.025 . 1063 115 115 GLN HB2 H 1.960 0.025 . 1064 115 115 GLN HB3 H 1.960 0.025 . 1065 115 115 GLN HG2 H 1.970 0.025 . 1066 115 115 GLN HG3 H 1.970 0.025 . 1067 115 115 GLN CA C 53.930 0.4 . 1068 115 115 GLN CB C 30.060 0.4 . 1069 115 115 GLN CG C 33.380 0.4 . 1070 115 115 GLN N N 130.218 0.4 . 1071 116 116 THR H H 8.832 0.025 . 1072 116 116 THR HA H 5.080 0.025 . 1073 116 116 THR HB H 3.890 0.025 . 1074 116 116 THR HG2 H 1.190 0.025 . 1075 116 116 THR CA C 61.800 0.4 . 1076 116 116 THR CB C 70.470 0.4 . 1077 116 116 THR CG2 C 21.800 0.4 . 1078 116 116 THR N N 121.078 0.4 . 1079 117 117 TYR H H 9.440 0.025 . 1080 117 117 TYR HA H 4.950 0.025 . 1081 117 117 TYR HB2 H 2.250 0.025 . 1082 117 117 TYR HB3 H 1.850 0.025 . 1083 117 117 TYR HD1 H 6.570 0.025 . 1084 117 117 TYR HD2 H 6.310 0.025 . 1085 117 117 TYR HE1 H 6.320 0.025 . 1086 117 117 TYR HE2 H 6.060 0.025 . 1087 117 117 TYR CA C 56.430 0.4 . 1088 117 117 TYR CB C 42.110 0.4 . 1089 117 117 TYR CD1 C 132.390 0.4 . 1090 117 117 TYR CD2 C 132.390 0.4 . 1091 117 117 TYR CE1 C 117.690 0.4 . 1092 117 117 TYR CE2 C 117.690 0.4 . 1093 117 117 TYR N N 125.712 0.4 . 1094 118 118 VAL H H 9.026 0.025 . 1095 118 118 VAL HA H 5.350 0.025 . 1096 118 118 VAL HB H 2.050 0.025 . 1097 118 118 VAL HG2 H 0.930 0.025 . 1098 118 118 VAL CA C 62.170 0.4 . 1099 118 118 VAL CB C 34.810 0.4 . 1100 118 118 VAL CG1 C 21.280 0.4 . 1101 118 118 VAL CG2 C 20.980 0.4 . 1102 118 118 VAL N N 120.314 0.4 . 1103 119 119 TYR H H 9.041 0.025 . 1104 119 119 TYR HA H 4.940 0.025 . 1105 119 119 TYR HB2 H 3.200 0.025 . 1106 119 119 TYR HB3 H 2.690 0.025 . 1107 119 119 TYR HD1 H 7.150 0.025 . 1108 119 119 TYR HD2 H 6.890 0.025 . 1109 119 119 TYR HE1 H 6.700 0.025 . 1110 119 119 TYR HE2 H 6.440 0.025 . 1111 119 119 TYR CA C 58.170 0.4 . 1112 119 119 TYR CB C 43.490 0.4 . 1113 119 119 TYR CD1 C 133.600 0.4 . 1114 119 119 TYR CD2 C 133.600 0.4 . 1115 119 119 TYR CE1 C 118.630 0.4 . 1116 119 119 TYR CE2 C 118.630 0.4 . 1117 119 119 TYR N N 127.564 0.4 . 1118 120 120 GLU H H 9.509 0.025 . 1119 120 120 GLU HA H 3.430 0.025 . 1120 120 120 GLU HB2 H 1.940 0.025 . 1121 120 120 GLU HB3 H 1.370 0.025 . 1122 120 120 GLU HG2 H 1.430 0.025 . 1123 120 120 GLU HG3 H 0.890 0.025 . 1124 120 120 GLU CA C 56.140 0.4 . 1125 120 120 GLU CB C 28.400 0.4 . 1126 120 120 GLU CG C 34.990 0.4 . 1127 120 120 GLU N N 125.533 0.4 . 1128 121 121 GLY H H 8.374 0.025 . 1129 121 121 GLY HA2 H 3.510 0.025 . 1130 121 121 GLY HA3 H 4.070 0.025 . 1131 121 121 GLY CA C 45.480 0.4 . 1132 121 121 GLY N N 102.076 0.4 . 1133 122 122 VAL H H 8.371 0.025 . 1134 122 122 VAL HA H 4.190 0.025 . 1135 122 122 VAL HB H 2.400 0.025 . 1136 122 122 VAL HG1 H 0.960 0.025 . 1137 122 122 VAL HG2 H 0.960 0.025 . 1138 122 122 VAL CA C 62.660 0.4 . 1139 122 122 VAL CB C 32.980 0.4 . 1140 122 122 VAL CG1 C 21.610 0.4 . 1141 122 122 VAL CG2 C 21.490 0.4 . 1142 122 122 VAL N N 123.797 0.4 . 1143 123 123 GLU H H 8.511 0.025 . 1144 123 123 GLU HA H 5.670 0.025 . 1145 123 123 GLU HB2 H 1.980 0.025 . 1146 123 123 GLU HB3 H 1.980 0.025 . 1147 123 123 GLU HG2 H 2.220 0.025 . 1148 123 123 GLU HG3 H 2.040 0.025 . 1149 123 123 GLU CA C 54.010 0.4 . 1150 123 123 GLU CB C 32.850 0.4 . 1151 123 123 GLU CG C 36.900 0.4 . 1152 123 123 GLU N N 126.257 0.4 . 1153 124 124 ALA H H 9.258 0.025 . 1154 124 124 ALA HA H 5.150 0.025 . 1155 124 124 ALA HB H 1.330 0.025 . 1156 124 124 ALA CA C 50.860 0.4 . 1157 124 124 ALA CB C 24.060 0.4 . 1158 124 124 ALA N N 126.354 0.4 . 1159 125 125 LYS H H 8.847 0.025 . 1160 125 125 LYS HA H 5.760 0.025 . 1161 125 125 LYS HB2 H 1.560 0.025 . 1162 125 125 LYS HB3 H 1.560 0.025 . 1163 125 125 LYS HG2 H 1.400 0.025 . 1164 125 125 LYS HG3 H 1.400 0.025 . 1165 125 125 LYS HD2 H 1.500 0.025 . 1166 125 125 LYS HD3 H 1.500 0.025 . 1167 125 125 LYS HE2 H 2.820 0.025 . 1168 125 125 LYS HE3 H 2.820 0.025 . 1169 125 125 LYS CA C 55.130 0.4 . 1170 125 125 LYS CB C 38.130 0.4 . 1171 125 125 LYS CG C 25.240 0.4 . 1172 125 125 LYS CD C 29.690 0.4 . 1173 125 125 LYS CE C 42.160 0.4 . 1174 125 125 LYS N N 115.989 0.4 . 1175 126 126 ARG H H 9.241 0.025 . 1176 126 126 ARG HA H 4.750 0.025 . 1177 126 126 ARG HB2 H 1.770 0.025 . 1178 126 126 ARG HB3 H 1.350 0.025 . 1179 126 126 ARG HG2 H 1.420 0.025 . 1180 126 126 ARG HG3 H 1.010 0.025 . 1181 126 126 ARG HD2 H 2.330 0.025 . 1182 126 126 ARG HD3 H 2.100 0.025 . 1183 126 126 ARG CA C 56.940 0.4 . 1184 126 126 ARG CB C 34.040 0.4 . 1185 126 126 ARG CG C 26.730 0.4 . 1186 126 126 ARG CD C 43.130 0.4 . 1187 126 126 ARG N N 120.557 0.4 . 1188 127 127 ILE H H 8.785 0.025 . 1189 127 127 ILE HA H 5.020 0.025 . 1190 127 127 ILE HB H 1.640 0.025 . 1191 127 127 ILE HG12 H 1.380 0.025 . 1192 127 127 ILE HG13 H 1.180 0.025 . 1193 127 127 ILE HG2 H 0.920 0.025 . 1194 127 127 ILE HD1 H 0.800 0.025 . 1195 127 127 ILE CA C 61.670 0.4 . 1196 127 127 ILE CB C 40.200 0.4 . 1197 127 127 ILE CG1 C 29.940 0.4 . 1198 127 127 ILE CG2 C 19.460 0.4 . 1199 127 127 ILE CD1 C 14.430 0.4 . 1200 127 127 ILE N N 122.970 0.4 . 1201 128 128 PHE H H 10.070 0.025 . 1202 128 128 PHE HA H 5.260 0.025 . 1203 128 128 PHE HB2 H 3.280 0.025 . 1204 128 128 PHE HB3 H 3.120 0.025 . 1205 128 128 PHE HD1 H 6.990 0.025 . 1206 128 128 PHE HD2 H 7.250 0.025 . 1207 128 128 PHE HE1 H 6.880 0.025 . 1208 128 128 PHE HE2 H 7.130 0.025 . 1209 128 128 PHE CA C 56.050 0.4 . 1210 128 128 PHE CB C 42.730 0.4 . 1211 128 128 PHE CD1 C 132.180 0.4 . 1212 128 128 PHE CD2 C 132.180 0.4 . 1213 128 128 PHE CE1 C 131.040 0.4 . 1214 128 128 PHE CE2 C 131.040 0.4 . 1215 128 128 PHE N N 126.381 0.4 . 1216 129 129 LYS H H 8.866 0.025 . 1217 129 129 LYS HA H 5.310 0.025 . 1218 129 129 LYS HB2 H 2.110 0.025 . 1219 129 129 LYS HB3 H 1.910 0.025 . 1220 129 129 LYS HG2 H 1.730 0.025 . 1221 129 129 LYS HG3 H 1.490 0.025 . 1222 129 129 LYS HD2 H 1.770 0.025 . 1223 129 129 LYS HD3 H 1.770 0.025 . 1224 129 129 LYS HE2 H 3.060 0.025 . 1225 129 129 LYS HE3 H 3.060 0.025 . 1226 129 129 LYS CA C 54.740 0.4 . 1227 129 129 LYS CB C 37.070 0.4 . 1228 129 129 LYS CG C 26.280 0.4 . 1229 129 129 LYS CD C 29.570 0.4 . 1230 129 129 LYS CE C 42.200 0.4 . 1231 129 129 LYS N N 118.294 0.4 . 1232 130 130 LYS H H 9.057 0.025 . 1233 130 130 LYS HA H 4.090 0.025 . 1234 130 130 LYS HB2 H 1.480 0.025 . 1235 130 130 LYS HB3 H 1.480 0.025 . 1236 130 130 LYS HG2 H 1.050 0.025 . 1237 130 130 LYS HG3 H 0.640 0.025 . 1238 130 130 LYS HD2 H 1.380 0.025 . 1239 130 130 LYS HD3 H 1.310 0.025 . 1240 130 130 LYS HE2 H 2.810 0.025 . 1241 130 130 LYS HE3 H 2.690 0.025 . 1242 130 130 LYS CA C 57.790 0.4 . 1243 130 130 LYS CB C 33.020 0.4 . 1244 130 130 LYS CG C 25.630 0.4 . 1245 130 130 LYS CD C 29.560 0.4 . 1246 130 130 LYS CE C 42.580 0.4 . 1247 130 130 LYS N N 123.147 0.4 . 1248 131 131 ASP H H 8.135 0.025 . 1249 131 131 ASP HA H 4.500 0.025 . 1250 131 131 ASP HB2 H 2.230 0.025 . 1251 131 131 ASP HB3 H 2.380 0.025 . 1252 131 131 ASP CA C 57.560 0.4 . 1253 131 131 ASP CB C 44.380 0.4 . 1254 131 131 ASP N N 129.373 0.4 . stop_ save_