data_25342 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the protein YP_193882.1 from Lactobacillus acidophilus NCFM in presence of FMN ; _BMRB_accession_number 25342 _BMRB_flat_file_name bmr25342.str _Entry_type original _Submission_date 2014-11-13 _Accession_date 2014-11-13 _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 Dutta Samit K. . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 866 "13C chemical shifts" 607 "15N chemical shifts" 161 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-12-08 original author . stop_ _Original_release_date 2014-12-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of the protein YP_193882.1 from Lactobacillus acidophilus NCFM in presence of FMN' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dutta Samit K. . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Not known' _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 . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NMR structure of the protein YP_193882.1 from Lactobacillus acidophilus NCFM in presence of FMN' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 'Flavin Mononucleotide' $entity_FMN 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 17079.189 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 151 _Mol_residue_sequence ; GMAKKTLILYYSWSGETKKM AEKINSEIKDSELKEVKVSE GTFDADMYKTSDIALDQIQG NKDFPEIQLDNIDYNNYDLI LIGSPVWSGYPATPIKTLLD QMKNYRGEVASFFTSAGTNH KAYVSHFNEWADGLNVIGVA RDDSEVDKWSK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 MET 3 3 ALA 4 4 LYS 5 5 LYS 6 6 THR 7 7 LEU 8 8 ILE 9 9 LEU 10 10 TYR 11 11 TYR 12 12 SER 13 13 TRP 14 14 SER 15 15 GLY 16 16 GLU 17 17 THR 18 18 LYS 19 19 LYS 20 20 MET 21 21 ALA 22 22 GLU 23 23 LYS 24 24 ILE 25 25 ASN 26 26 SER 27 27 GLU 28 28 ILE 29 29 LYS 30 30 ASP 31 31 SER 32 32 GLU 33 33 LEU 34 34 LYS 35 35 GLU 36 36 VAL 37 37 LYS 38 38 VAL 39 39 SER 40 40 GLU 41 41 GLY 42 42 THR 43 43 PHE 44 44 ASP 45 45 ALA 46 46 ASP 47 47 MET 48 48 TYR 49 49 LYS 50 50 THR 51 51 SER 52 52 ASP 53 53 ILE 54 54 ALA 55 55 LEU 56 56 ASP 57 57 GLN 58 58 ILE 59 59 GLN 60 60 GLY 61 61 ASN 62 62 LYS 63 63 ASP 64 64 PHE 65 65 PRO 66 66 GLU 67 67 ILE 68 68 GLN 69 69 LEU 70 70 ASP 71 71 ASN 72 72 ILE 73 73 ASP 74 74 TYR 75 75 ASN 76 76 ASN 77 77 TYR 78 78 ASP 79 79 LEU 80 80 ILE 81 81 LEU 82 82 ILE 83 83 GLY 84 84 SER 85 85 PRO 86 86 VAL 87 87 TRP 88 88 SER 89 89 GLY 90 90 TYR 91 91 PRO 92 92 ALA 93 93 THR 94 94 PRO 95 95 ILE 96 96 LYS 97 97 THR 98 98 LEU 99 99 LEU 100 100 ASP 101 101 GLN 102 102 MET 103 103 LYS 104 104 ASN 105 105 TYR 106 106 ARG 107 107 GLY 108 108 GLU 109 109 VAL 110 110 ALA 111 111 SER 112 112 PHE 113 113 PHE 114 114 THR 115 115 SER 116 116 ALA 117 117 GLY 118 118 THR 119 119 ASN 120 120 HIS 121 121 LYS 122 122 ALA 123 123 TYR 124 124 VAL 125 125 SER 126 126 HIS 127 127 PHE 128 128 ASN 129 129 GLU 130 130 TRP 131 131 ALA 132 132 ASP 133 133 GLY 134 134 LEU 135 135 ASN 136 136 VAL 137 137 ILE 138 138 GLY 139 139 VAL 140 140 ALA 141 141 ARG 142 142 ASP 143 143 ASP 144 144 SER 145 145 GLU 146 146 VAL 147 147 ASP 148 148 LYS 149 149 TRP 150 150 SER 151 151 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-12 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 25567 entity 100.00 151 100.00 100.00 2.34e-105 PDB 2MWM "Nmr Structure Of The Protein Yp_193882.1 From Lactobacillus Acidophilus Ncfm In Presence Of Fmn" 100.00 151 100.00 100.00 2.34e-105 PDB 2N1M "Nmr Structure Of The Apo-form Of The Flavoprotein Yp_193882.1 From Lactobacillus Acidophilus Ncfm" 100.00 151 100.00 100.00 2.34e-105 PDB 3EDO "Crystal Structure Of Flavoprotein In Complex With Fmn (Yp_193882.1) From Lactobacillus Acidophilus Ncfm At 1.20 A Resolution" 100.00 151 97.35 97.35 4.23e-101 EMBL CDF67787 "Putative trp repressor binding protein [Lactobacillus acidophilus CIP 76.13]" 99.34 150 100.00 100.00 1.57e-104 EMBL CDF69462 "Putative trp repressor binding protein [Lactobacillus acidophilus CIRM-BIA 442]" 99.34 150 100.00 100.00 1.57e-104 EMBL CDF71219 "Putative trp repressor binding protein [Lactobacillus acidophilus CIRM-BIA 445]" 99.34 150 99.33 100.00 1.00e-103 EMBL CDF73047 "Putative trp repressor binding protein [Lactobacillus acidophilus DSM 9126]" 99.34 150 100.00 100.00 1.57e-104 EMBL CDF75037 "Putative trp repressor binding protein [Lactobacillus acidophilus DSM 20242]" 99.34 150 100.00 100.00 1.57e-104 GB AAV42851 "putative trp repressor binding protein [Lactobacillus acidophilus NCFM]" 99.34 150 100.00 100.00 1.57e-104 GB AGK94185 "Flavodoxin [Lactobacillus acidophilus La-14]" 99.34 150 100.00 100.00 1.57e-104 GB AJP46408 "Trp operon repressor [Lactobacillus acidophilus]" 99.34 150 100.00 100.00 1.57e-104 GB EEJ75695 "hypothetical protein HMPREF0492_1347 [Lactobacillus acidophilus ATCC 4796]" 99.34 150 100.00 100.00 1.57e-104 GB KHE30356 "Trp operon repressor [Lactobacillus acidophilus]" 99.34 150 100.00 100.00 1.57e-104 REF WP_003547179 "Trp operon repressor [Lactobacillus acidophilus]" 99.34 150 100.00 100.00 1.57e-104 REF WP_021874216 "trp repressor-binding protein [Lactobacillus acidophilus]" 99.34 150 99.33 100.00 1.00e-103 REF YP_193882 "trp repressor binding protein [Lactobacillus acidophilus NCFM]" 99.34 150 100.00 100.00 1.57e-104 stop_ save_ ############# # Ligands # ############# save_FMN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'FLAVIN MONONUCLEOTIDE' _BMRB_code FMN _PDB_code FMN _Molecular_mass 456.344 _Mol_charge 0 _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 . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C4A C4A C . 0 . ? N5 N5 N . 0 . ? C5A C5A C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C7M C7M C . 0 . ? C8 C8 C . 0 . ? C8M C8M C . 0 . ? C9 C9 C . 0 . ? C9A C9A C . 0 . ? N10 N10 N . 0 . ? C10 C10 C . 0 . ? C1' C1' C . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C5' C5' C . 0 . ? O5' O5' O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? HN3 HN3 H . 0 . ? H6 H6 H . 0 . ? HM71 HM71 H . 0 . ? HM72 HM72 H . 0 . ? HM73 HM73 H . 0 . ? HM81 HM81 H . 0 . ? HM82 HM82 H . 0 . ? HM83 HM83 H . 0 . ? H9 H9 H . 0 . ? H1'1 H1'1 H . 0 . ? H1'2 H1'2 H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H4' H4' H . 0 . ? HO4' HO4' H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 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 C10 ? ? DOUB C2 O2 ? ? SING C2 N3 ? ? SING N3 C4 ? ? SING N3 HN3 ? ? DOUB C4 O4 ? ? SING C4 C4A ? ? DOUB C4A N5 ? ? SING C4A C10 ? ? SING N5 C5A ? ? DOUB C5A C6 ? ? SING C5A C9A ? ? SING C6 C7 ? ? SING C6 H6 ? ? SING C7 C7M ? ? DOUB C7 C8 ? ? SING C7M HM71 ? ? SING C7M HM72 ? ? SING C7M HM73 ? ? SING C8 C8M ? ? SING C8 C9 ? ? SING C8M HM81 ? ? SING C8M HM82 ? ? SING C8M HM83 ? ? DOUB C9 C9A ? ? SING C9 H9 ? ? SING C9A N10 ? ? SING N10 C10 ? ? SING N10 C1' ? ? SING C1' C2' ? ? SING C1' H1'1 ? ? SING C1' H1'2 ? ? SING C2' O2' ? ? SING C2' C3' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C3' O3' ? ? SING C3' C4' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C4' O4' ? ? SING C4' C5' ? ? SING C4' H4' ? ? SING O4' HO4' ? ? SING C5' O5' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING O5' P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? 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 _Strain $entity firmicutes 272621 Bacteria . Lactobacillus acidophilus NCFM 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 'recombinant technology' . Escherichia coli BL21(DE3) SpeedET 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 $entity 1.2 mM '[U-99% 13C; U-98% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'G ntert P.' . . 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task refinement 'peak picking' 'chemical shift assignment' 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_PROSA _Saveframe_category software _Name PROSA _Version . loop_ _Vendor _Address _Electronic_address Guntert . . stop_ loop_ _Task processing stop_ _Details . save_ save_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_j-UNIO _Saveframe_category software _Name j-UNIO _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Volk, Fiorito, Damberger, Guntert and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_APSY_4D-HACANH_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 4D-HACANH' _Sample_label $sample_1 save_ save_APSY_5D-HACACONH_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 5D-HACACONH' _Sample_label $sample_1 save_ save_APSY_5D-CBCACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 5D-CBCACONH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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 temperature 298 . K pH 6.0 . pH pressure 1 . atm 'ionic strength' 0.0798 . M 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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 $j-UNIO stop_ loop_ _Experiment_label 'APSY 4D-HACANH' 'APSY 5D-HACACONH' 'APSY 5D-CBCACONH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 entity _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 3 3 ALA H H 8.325 0.007 1 2 3 3 ALA HA H 4.365 0.007 1 3 3 3 ALA HB H 1.332 0.007 1 4 3 3 ALA CA C 49.298 0.164 1 5 3 3 ALA CB C 16.859 0.164 1 6 3 3 ALA N N 125.638 0.121 1 7 4 4 LYS H H 8.486 0.007 1 8 4 4 LYS HA H 4.227 0.007 1 9 4 4 LYS HB2 H 1.477 0.007 2 10 4 4 LYS HB3 H 1.647 0.007 2 11 4 4 LYS HG2 H 1.284 0.007 2 12 4 4 LYS HG3 H 1.393 0.007 2 13 4 4 LYS HD2 H 1.521 0.007 2 14 4 4 LYS HD3 H 1.618 0.007 2 15 4 4 LYS HE2 H 2.819 0.007 1 16 4 4 LYS HE3 H 2.819 0.007 1 17 4 4 LYS C C 174.574 0.164 1 18 4 4 LYS CA C 53.781 0.164 1 19 4 4 LYS CB C 31.490 0.164 1 20 4 4 LYS CG C 23.023 0.164 1 21 4 4 LYS CD C 28.196 0.164 1 22 4 4 LYS CE C 39.385 0.164 1 23 4 4 LYS N N 121.813 0.121 1 24 5 5 LYS H H 10.015 0.007 1 25 5 5 LYS HA H 4.518 0.007 1 26 5 5 LYS HB2 H 1.870 0.007 1 27 5 5 LYS HB3 H 1.870 0.007 1 28 5 5 LYS HG2 H 1.465 0.007 2 29 5 5 LYS HG3 H 1.568 0.007 2 30 5 5 LYS C C 174.720 0.164 1 31 5 5 LYS CA C 54.722 0.164 1 32 5 5 LYS CB C 29.785 0.164 1 33 5 5 LYS CG C 22.211 0.164 1 34 5 5 LYS N N 129.722 0.121 1 35 6 6 THR H H 8.538 0.007 1 36 6 6 THR HA H 5.654 0.007 1 37 6 6 THR HB H 3.719 0.007 1 38 6 6 THR HG2 H 0.979 0.007 1 39 6 6 THR C C 169.926 0.164 1 40 6 6 THR CA C 60.598 0.164 1 41 6 6 THR CB C 68.041 0.164 1 42 6 6 THR CG2 C 18.403 0.164 1 43 6 6 THR N N 126.254 0.121 1 44 7 7 LEU H H 8.575 0.007 1 45 7 7 LEU HA H 4.594 0.007 1 46 7 7 LEU HB2 H -0.242 0.007 2 47 7 7 LEU HB3 H 1.172 0.007 2 48 7 7 LEU HG H 0.393 0.007 1 49 7 7 LEU HD1 H 0.413 0.007 1 50 7 7 LEU HD2 H 0.413 0.007 1 51 7 7 LEU C C 170.404 0.164 1 52 7 7 LEU CA C 49.933 0.164 1 53 7 7 LEU CB C 40.728 0.164 1 54 7 7 LEU CG C 24.235 0.164 1 55 7 7 LEU CD1 C 19.382 0.164 2 56 7 7 LEU N N 130.775 0.121 1 57 8 8 ILE H H 9.217 0.007 1 58 8 8 ILE HA H 4.848 0.007 1 59 8 8 ILE HB H 1.913 0.007 1 60 8 8 ILE HG12 H 1.583 0.007 2 61 8 8 ILE HG13 H 0.850 0.007 2 62 8 8 ILE HG2 H 0.958 0.007 1 63 8 8 ILE HD1 H 0.808 0.007 1 64 8 8 ILE C C 170.936 0.164 1 65 8 8 ILE CA C 57.252 0.164 1 66 8 8 ILE CB C 36.935 0.164 1 67 8 8 ILE CG1 C 25.459 0.164 1 68 8 8 ILE CG2 C 16.088 0.164 1 69 8 8 ILE CD1 C 13.291 0.164 1 70 8 8 ILE N N 127.242 0.121 1 71 9 9 LEU H H 9.248 0.007 1 72 9 9 LEU HA H 5.694 0.007 1 73 9 9 LEU HB2 H 1.558 0.007 2 74 9 9 LEU HB3 H 1.048 0.007 2 75 9 9 LEU HG H 1.364 0.007 1 76 9 9 LEU HD1 H 0.771 0.007 1 77 9 9 LEU HD2 H 0.772 0.007 2 78 9 9 LEU C C 173.824 0.164 1 79 9 9 LEU CA C 49.839 0.164 1 80 9 9 LEU CB C 43.963 0.164 1 81 9 9 LEU CG C 24.652 0.164 1 82 9 9 LEU CD1 C 23.042 0.164 1 83 9 9 LEU CD2 C 24.900 0.164 2 84 9 9 LEU N N 127.183 0.121 1 85 10 10 TYR H H 7.306 0.007 1 86 10 10 TYR HA H 5.514 0.007 1 87 10 10 TYR HB2 H 2.442 0.007 2 88 10 10 TYR HB3 H 2.620 0.007 2 89 10 10 TYR HD1 H 6.676 0.007 1 90 10 10 TYR HD2 H 6.676 0.007 1 91 10 10 TYR C C 167.898 0.164 1 92 10 10 TYR CA C 52.875 0.164 1 93 10 10 TYR CB C 38.436 0.164 1 94 10 10 TYR CD1 C 122.946 0.164 3 95 10 10 TYR N N 113.330 0.121 1 96 11 11 TYR H H 7.891 0.007 1 97 11 11 TYR HA H 4.762 0.007 1 98 11 11 TYR HB2 H 2.367 0.007 2 99 11 11 TYR HB3 H 2.602 0.007 2 100 11 11 TYR HD1 H 7.322 0.007 3 101 11 11 TYR HD2 H 6.099 0.007 3 102 11 11 TYR HE1 H 7.049 0.007 1 103 11 11 TYR HE2 H 7.049 0.007 1 104 11 11 TYR C C 169.698 0.164 1 105 11 11 TYR CA C 54.047 0.164 1 106 11 11 TYR CB C 40.538 0.164 1 107 11 11 TYR CD1 C 127.392 0.164 3 108 11 11 TYR CD2 C 127.652 0.164 3 109 11 11 TYR CE2 C 114.281 0.164 3 110 11 11 TYR N N 121.297 0.121 1 111 12 12 SER H H 7.557 0.007 1 112 12 12 SER HA H 4.679 0.007 1 113 12 12 SER HB2 H 3.286 0.007 2 114 12 12 SER HB3 H 3.632 0.007 2 115 12 12 SER C C 170.075 0.164 1 116 12 12 SER CA C 53.619 0.164 1 117 12 12 SER CB C 62.847 0.164 1 118 12 12 SER N N 117.763 0.121 1 119 13 13 TRP H H 9.755 0.007 1 120 13 13 TRP HA H 4.636 0.007 1 121 13 13 TRP HB2 H 3.793 0.007 1 122 13 13 TRP HB3 H 4.230 0.007 1 123 13 13 TRP HE1 H 10.917 0.007 1 124 13 13 TRP HE3 H 7.224 0.007 1 125 13 13 TRP HZ2 H 6.883 0.007 1 126 13 13 TRP C C 175.708 0.164 1 127 13 13 TRP CA C 58.116 0.164 1 128 13 13 TRP CB C 27.635 0.164 1 129 13 13 TRP CE3 C 116.858 0.164 1 130 13 13 TRP CZ2 C 109.100 0.164 1 131 13 13 TRP N N 135.232 0.121 1 132 13 13 TRP NE1 N 129.932 0.121 1 133 14 14 SER H H 10.026 0.007 1 134 14 14 SER HA H 4.223 0.007 1 135 14 14 SER HB2 H 4.348 0.007 1 136 14 14 SER HB3 H 4.348 0.007 1 137 14 14 SER C C 172.747 0.164 1 138 14 14 SER CA C 53.828 0.164 1 139 14 14 SER CB C 60.037 0.164 1 140 14 14 SER N N 113.789 0.121 1 141 15 15 GLY H H 7.391 0.007 1 142 15 15 GLY HA2 H 4.279 0.007 2 143 15 15 GLY HA3 H 3.612 0.007 2 144 15 15 GLY CA C 44.659 0.164 1 145 15 15 GLY N N 110.489 0.121 1 146 16 16 GLU H H 11.550 0.007 1 147 16 16 GLU HA H 4.063 0.007 1 148 16 16 GLU HB2 H 2.466 0.007 2 149 16 16 GLU HB3 H 1.996 0.007 2 150 16 16 GLU HG2 H 2.309 0.007 2 151 16 16 GLU HG3 H 2.480 0.007 2 152 16 16 GLU CA C 56.761 0.164 1 153 16 16 GLU CB C 26.412 0.164 1 154 16 16 GLU CG C 33.539 0.164 1 155 16 16 GLU N N 129.005 0.121 1 156 17 17 THR H H 11.293 0.007 1 157 17 17 THR HA H 4.035 0.007 1 158 17 17 THR HB H 3.677 0.007 1 159 17 17 THR HG2 H 0.995 0.007 1 160 17 17 THR C C 173.360 0.164 1 161 17 17 THR CA C 64.303 0.164 1 162 17 17 THR CB C 63.999 0.164 1 163 17 17 THR CG2 C 18.823 0.164 1 164 17 17 THR N N 123.016 0.121 1 165 18 18 LYS H H 6.940 0.007 1 166 18 18 LYS HA H 2.856 0.007 1 167 18 18 LYS HB2 H 1.490 0.007 2 168 18 18 LYS HB3 H 1.677 0.007 2 169 18 18 LYS HG2 H 0.892 0.007 2 170 18 18 LYS HG3 H 1.115 0.007 2 171 18 18 LYS HD2 H 1.582 0.007 1 172 18 18 LYS HD3 H 1.582 0.007 1 173 18 18 LYS HE2 H 2.877 0.007 1 174 18 18 LYS HE3 H 2.877 0.007 1 175 18 18 LYS C C 173.901 0.164 1 176 18 18 LYS CA C 56.834 0.164 1 177 18 18 LYS CB C 29.481 0.164 1 178 18 18 LYS CG C 21.119 0.164 1 179 18 18 LYS CD C 25.692 0.164 1 180 18 18 LYS CE C 39.445 0.164 1 181 18 18 LYS N N 120.156 0.121 1 182 19 19 LYS H H 7.212 0.007 1 183 19 19 LYS HA H 3.923 0.007 1 184 19 19 LYS HB2 H 1.724 0.007 2 185 19 19 LYS HB3 H 1.804 0.007 2 186 19 19 LYS HG2 H 1.383 0.007 2 187 19 19 LYS HG3 H 1.551 0.007 2 188 19 19 LYS HD2 H 1.579 0.007 2 189 19 19 LYS HD3 H 1.663 0.007 2 190 19 19 LYS HE2 H 2.867 0.007 1 191 19 19 LYS HE3 H 2.867 0.007 1 192 19 19 LYS CA C 56.324 0.164 1 193 19 19 LYS CB C 29.361 0.164 1 194 19 19 LYS CG C 22.758 0.164 1 195 19 19 LYS CD C 27.000 0.164 1 196 19 19 LYS CE C 39.419 0.164 1 197 19 19 LYS N N 117.237 0.121 1 198 20 20 MET H H 7.600 0.007 1 199 20 20 MET HA H 4.413 0.007 1 200 20 20 MET HB2 H 1.986 0.007 2 201 20 20 MET HB3 H 2.095 0.007 2 202 20 20 MET HG2 H 1.958 0.007 2 203 20 20 MET HG3 H 2.411 0.007 2 204 20 20 MET HE H 1.846 0.007 1 205 20 20 MET C C 173.625 0.164 1 206 20 20 MET CA C 52.261 0.164 1 207 20 20 MET CB C 26.680 0.164 1 208 20 20 MET CG C 28.461 0.164 1 209 20 20 MET CE C 11.631 0.164 1 210 20 20 MET N N 119.268 0.121 1 211 21 21 ALA H H 8.738 0.007 1 212 21 21 ALA HA H 3.482 0.007 1 213 21 21 ALA HB H 0.957 0.007 1 214 21 21 ALA C C 176.628 0.164 1 215 21 21 ALA CA C 52.374 0.164 1 216 21 21 ALA CB C 16.495 0.164 1 217 21 21 ALA N N 123.669 0.121 1 218 22 22 GLU H H 7.959 0.007 1 219 22 22 GLU HA H 3.673 0.007 1 220 22 22 GLU HB2 H 2.026 0.007 2 221 22 22 GLU HB3 H 1.752 0.007 2 222 22 22 GLU HG2 H 1.995 0.007 2 223 22 22 GLU HG3 H 2.261 0.007 2 224 22 22 GLU C C 176.698 0.164 1 225 22 22 GLU CA C 56.540 0.164 1 226 22 22 GLU CB C 26.434 0.164 1 227 22 22 GLU CG C 34.126 0.164 1 228 22 22 GLU N N 117.242 0.121 1 229 23 23 LYS H H 7.703 0.007 1 230 23 23 LYS HA H 3.821 0.007 1 231 23 23 LYS HB2 H 1.714 0.007 2 232 23 23 LYS HB3 H 2.050 0.007 2 233 23 23 LYS HG2 H 1.186 0.007 2 234 23 23 LYS HG3 H 1.110 0.007 2 235 23 23 LYS HD2 H 1.369 0.007 2 236 23 23 LYS HD3 H 1.433 0.007 2 237 23 23 LYS HE2 H 2.745 0.007 1 238 23 23 LYS HE3 H 2.745 0.007 1 239 23 23 LYS C C 177.389 0.164 1 240 23 23 LYS CA C 56.922 0.164 1 241 23 23 LYS CB C 29.514 0.164 1 242 23 23 LYS CG C 21.929 0.164 1 243 23 23 LYS CD C 27.139 0.164 1 244 23 23 LYS CE C 39.261 0.164 1 245 23 23 LYS N N 123.302 0.121 1 246 24 24 ILE H H 8.535 0.007 1 247 24 24 ILE HA H 3.283 0.007 1 248 24 24 ILE HB H 1.232 0.007 1 249 24 24 ILE HG12 H 0.366 0.007 2 250 24 24 ILE HG13 H 1.371 0.007 2 251 24 24 ILE HG2 H 0.491 0.007 1 252 24 24 ILE HD1 H -0.676 0.007 1 253 24 24 ILE C C 174.934 0.164 1 254 24 24 ILE CA C 63.292 0.164 1 255 24 24 ILE CB C 34.738 0.164 1 256 24 24 ILE CG1 C 27.460 0.164 1 257 24 24 ILE CG2 C 14.720 0.164 1 258 24 24 ILE CD1 C 8.735 0.164 1 259 24 24 ILE N N 122.208 0.121 1 260 25 25 ASN H H 8.317 0.007 1 261 25 25 ASN HA H 4.227 0.007 1 262 25 25 ASN HB2 H 2.652 0.007 2 263 25 25 ASN HB3 H 2.892 0.007 2 264 25 25 ASN HD21 H 6.085 0.007 2 265 25 25 ASN HD22 H 7.695 0.007 2 266 25 25 ASN C C 173.530 0.164 1 267 25 25 ASN CA C 52.211 0.164 1 268 25 25 ASN CB C 38.104 0.164 1 269 25 25 ASN N N 118.640 0.121 1 270 25 25 ASN ND2 N 112.409 0.121 1 271 26 26 SER H H 7.369 0.007 1 272 26 26 SER HA H 4.153 0.007 1 273 26 26 SER HB2 H 3.914 0.007 2 274 26 26 SER HB3 H 3.864 0.007 2 275 26 26 SER C C 172.110 0.164 1 276 26 26 SER CA C 57.905 0.164 1 277 26 26 SER CB C 60.655 0.164 1 278 26 26 SER N N 111.990 0.121 1 279 27 27 GLU H H 7.451 0.007 1 280 27 27 GLU HA H 4.101 0.007 1 281 27 27 GLU HB2 H 2.134 0.007 2 282 27 27 GLU HB3 H 1.883 0.007 2 283 27 27 GLU HG2 H 2.518 0.007 2 284 27 27 GLU HG3 H 2.250 0.007 2 285 27 27 GLU C C 173.673 0.164 1 286 27 27 GLU CA C 54.235 0.164 1 287 27 27 GLU CB C 26.601 0.164 1 288 27 27 GLU CG C 30.229 0.164 1 289 27 27 GLU N N 120.201 0.121 1 290 28 28 ILE H H 7.255 0.007 1 291 28 28 ILE HA H 4.199 0.007 1 292 28 28 ILE HB H 1.558 0.007 1 293 28 28 ILE HG12 H 1.567 0.007 1 294 28 28 ILE HG13 H 1.567 0.007 1 295 28 28 ILE HG2 H 0.890 0.007 1 296 28 28 ILE HD1 H 0.687 0.007 1 297 28 28 ILE C C 172.487 0.164 1 298 28 28 ILE CA C 57.732 0.164 1 299 28 28 ILE CB C 35.738 0.164 1 300 28 28 ILE CG1 C 23.215 0.164 1 301 28 28 ILE CG2 C 15.487 0.164 1 302 28 28 ILE CD1 C 12.715 0.164 1 303 28 28 ILE N N 118.762 0.121 1 304 29 29 LYS H H 8.564 0.007 1 305 29 29 LYS HA H 4.002 0.007 1 306 29 29 LYS HB2 H 1.665 0.007 2 307 29 29 LYS HB3 H 1.735 0.007 2 308 29 29 LYS HG2 H 1.390 0.007 2 309 29 29 LYS HG3 H 1.361 0.007 2 310 29 29 LYS HD2 H 1.588 0.007 1 311 29 29 LYS HD3 H 1.588 0.007 1 312 29 29 LYS HE2 H 2.918 0.007 1 313 29 29 LYS HE3 H 2.918 0.007 1 314 29 29 LYS C C 174.386 0.164 1 315 29 29 LYS CA C 55.535 0.164 1 316 29 29 LYS CB C 29.586 0.164 1 317 29 29 LYS CG C 21.815 0.164 1 318 29 29 LYS CD C 26.264 0.164 1 319 29 29 LYS CE C 39.489 0.164 1 320 29 29 LYS N N 130.563 0.121 1 321 30 30 ASP H H 8.920 0.007 1 322 30 30 ASP HA H 4.402 0.007 1 323 30 30 ASP HB2 H 2.959 0.007 1 324 30 30 ASP HB3 H 2.959 0.007 1 325 30 30 ASP C C 172.570 0.164 1 326 30 30 ASP CA C 53.436 0.164 1 327 30 30 ASP CB C 36.744 0.164 1 328 30 30 ASP N N 119.357 0.121 1 329 31 31 SER H H 8.006 0.007 1 330 31 31 SER HA H 4.782 0.007 1 331 31 31 SER HB2 H 3.778 0.007 2 332 31 31 SER HB3 H 3.649 0.007 2 333 31 31 SER C C 171.150 0.164 1 334 31 31 SER CA C 55.551 0.164 1 335 31 31 SER CB C 62.259 0.164 1 336 31 31 SER N N 114.019 0.121 1 337 32 32 GLU H H 8.145 0.007 1 338 32 32 GLU HA H 4.740 0.007 1 339 32 32 GLU HB2 H 1.918 0.007 2 340 32 32 GLU HB3 H 1.961 0.007 2 341 32 32 GLU HG2 H 2.343 0.007 2 342 32 32 GLU HG3 H 2.209 0.007 2 343 32 32 GLU C C 171.185 0.164 1 344 32 32 GLU CA C 52.081 0.164 1 345 32 32 GLU CB C 30.827 0.164 1 346 32 32 GLU CG C 34.025 0.164 1 347 32 32 GLU N N 121.455 0.121 1 348 33 33 LEU H H 8.589 0.007 1 349 33 33 LEU HA H 5.306 0.007 1 350 33 33 LEU HB2 H 1.759 0.007 2 351 33 33 LEU HB3 H 0.976 0.007 2 352 33 33 LEU HG H 1.440 0.007 1 353 33 33 LEU HD1 H 0.791 0.007 2 354 33 33 LEU HD2 H 0.844 0.007 2 355 33 33 LEU C C 173.365 0.164 1 356 33 33 LEU CA C 51.440 0.164 1 357 33 33 LEU CB C 43.635 0.164 1 358 33 33 LEU CG C 24.805 0.164 1 359 33 33 LEU CD1 C 24.234 0.164 2 360 33 33 LEU CD2 C 23.429 0.164 2 361 33 33 LEU N N 126.176 0.121 1 362 34 34 LYS H H 9.380 0.007 1 363 34 34 LYS HA H 4.596 0.007 1 364 34 34 LYS HB2 H 1.678 0.007 2 365 34 34 LYS HB3 H 1.563 0.007 2 366 34 34 LYS HG2 H 1.269 0.007 2 367 34 34 LYS HG3 H 1.136 0.007 2 368 34 34 LYS HD2 H 1.479 0.007 1 369 34 34 LYS HD3 H 1.479 0.007 1 370 34 34 LYS HE2 H 2.798 0.007 2 371 34 34 LYS HE3 H 2.731 0.007 2 372 34 34 LYS C C 169.622 0.164 1 373 34 34 LYS CA C 52.329 0.164 1 374 34 34 LYS CB C 34.200 0.164 1 375 34 34 LYS CG C 22.839 0.164 1 376 34 34 LYS CD C 26.587 0.164 1 377 34 34 LYS CE C 39.458 0.164 1 378 34 34 LYS N N 127.200 0.121 1 379 35 35 GLU H H 8.094 0.007 1 380 35 35 GLU HA H 3.333 0.007 1 381 35 35 GLU HB2 H 1.656 0.007 1 382 35 35 GLU HB3 H 1.656 0.007 1 383 35 35 GLU HG2 H 1.675 0.007 1 384 35 35 GLU HG3 H 1.675 0.007 1 385 35 35 GLU C C 172.734 0.164 1 386 35 35 GLU CA C 52.612 0.164 1 387 35 35 GLU CB C 29.319 0.164 1 388 35 35 GLU CG C 33.933 0.164 1 389 35 35 GLU N N 122.324 0.121 1 390 36 36 VAL H H 8.660 0.007 1 391 36 36 VAL HA H 3.839 0.007 1 392 36 36 VAL HB H 1.961 0.007 1 393 36 36 VAL HG1 H 0.755 0.007 2 394 36 36 VAL HG2 H 0.778 0.007 2 395 36 36 VAL C C 171.482 0.164 1 396 36 36 VAL CA C 59.405 0.164 1 397 36 36 VAL CB C 29.348 0.164 1 398 36 36 VAL CG1 C 19.706 0.164 2 399 36 36 VAL CG2 C 23.667 0.164 2 400 36 36 VAL N N 126.781 0.121 1 401 37 37 LYS H H 7.809 0.007 1 402 37 37 LYS HA H 4.965 0.007 1 403 37 37 LYS HB2 H 1.708 0.007 2 404 37 37 LYS HB3 H 1.905 0.007 2 405 37 37 LYS HG2 H 1.314 0.007 1 406 37 37 LYS HG3 H 1.314 0.007 1 407 37 37 LYS HD2 H 1.603 0.007 1 408 37 37 LYS HD3 H 1.603 0.007 1 409 37 37 LYS HE2 H 2.917 0.007 1 410 37 37 LYS HE3 H 2.917 0.007 1 411 37 37 LYS C C 173.187 0.164 1 412 37 37 LYS CA C 52.280 0.164 1 413 37 37 LYS CB C 32.921 0.164 1 414 37 37 LYS CG C 22.968 0.164 1 415 37 37 LYS CD C 26.413 0.164 1 416 37 37 LYS CE C 39.571 0.164 1 417 37 37 LYS N N 126.065 0.121 1 418 38 38 VAL H H 8.305 0.007 1 419 38 38 VAL HA H 4.824 0.007 1 420 38 38 VAL HB H 2.377 0.007 1 421 38 38 VAL HG1 H 0.968 0.007 2 422 38 38 VAL HG2 H 1.105 0.007 2 423 38 38 VAL C C 173.604 0.164 1 424 38 38 VAL CA C 56.383 0.164 1 425 38 38 VAL CB C 32.376 0.164 1 426 38 38 VAL CG1 C 19.919 0.164 2 427 38 38 VAL CG2 C 17.116 0.164 2 428 38 38 VAL N N 111.020 0.121 1 429 39 39 SER H H 8.847 0.007 1 430 39 39 SER HA H 4.183 0.007 1 431 39 39 SER HB2 H 3.748 0.007 2 432 39 39 SER HB3 H 3.700 0.007 2 433 39 39 SER C C 173.538 0.164 1 434 39 39 SER CA C 56.279 0.164 1 435 39 39 SER CB C 60.537 0.164 1 436 39 39 SER N N 117.887 0.121 1 437 40 40 GLU H H 9.049 0.007 1 438 40 40 GLU HA H 4.154 0.007 1 439 40 40 GLU HB2 H 1.986 0.007 1 440 40 40 GLU HB3 H 1.986 0.007 1 441 40 40 GLU HG2 H 2.322 0.007 1 442 40 40 GLU HG3 H 2.322 0.007 1 443 40 40 GLU C C 174.586 0.164 1 444 40 40 GLU CA C 55.812 0.164 1 445 40 40 GLU CB C 26.720 0.164 1 446 40 40 GLU CG C 33.428 0.164 1 447 40 40 GLU N N 126.316 0.121 1 448 41 41 GLY H H 8.780 0.007 1 449 41 41 GLY HA2 H 4.126 0.007 2 450 41 41 GLY HA3 H 3.804 0.007 2 451 41 41 GLY C C 171.994 0.164 1 452 41 41 GLY CA C 42.462 0.164 1 453 41 41 GLY N N 112.494 0.121 1 454 42 42 THR H H 7.737 0.007 1 455 42 42 THR HA H 3.582 0.007 1 456 42 42 THR HB H 3.677 0.007 1 457 42 42 THR HG2 H 0.142 0.007 1 458 42 42 THR C C 171.225 0.164 1 459 42 42 THR CA C 64.104 0.164 1 460 42 42 THR CB C 65.914 0.164 1 461 42 42 THR CG2 C 17.565 0.164 1 462 42 42 THR N N 118.631 0.121 1 463 43 43 PHE H H 8.114 0.007 1 464 43 43 PHE HA H 5.020 0.007 1 465 43 43 PHE HB2 H 3.078 0.007 2 466 43 43 PHE HB3 H 3.805 0.007 2 467 43 43 PHE HD1 H 7.404 0.007 1 468 43 43 PHE HD2 H 7.404 0.007 1 469 43 43 PHE C C 170.141 0.164 1 470 43 43 PHE CA C 52.472 0.164 1 471 43 43 PHE CB C 37.385 0.164 1 472 43 43 PHE CD2 C 128.193 0.164 3 473 43 43 PHE N N 116.279 0.121 1 474 44 44 ASP H H 7.774 0.007 1 475 44 44 ASP HA H 4.851 0.007 1 476 44 44 ASP HB2 H 2.360 0.007 2 477 44 44 ASP HB3 H 2.720 0.007 2 478 44 44 ASP CA C 50.212 0.164 1 479 44 44 ASP CB C 44.385 0.164 1 480 44 44 ASP N N 121.513 0.121 1 481 45 45 ALA H H 8.324 0.007 1 482 45 45 ALA HA H 4.211 0.007 1 483 45 45 ALA HB H 1.373 0.007 1 484 45 45 ALA C C 175.139 0.164 1 485 45 45 ALA CA C 51.436 0.164 1 486 45 45 ALA CB C 16.232 0.164 1 487 45 45 ALA N N 125.663 0.121 1 488 46 46 ASP H H 9.618 0.007 1 489 46 46 ASP HA H 4.825 0.007 1 490 46 46 ASP HB2 H 2.633 0.007 2 491 46 46 ASP HB3 H 2.945 0.007 2 492 46 46 ASP C C 175.013 0.164 1 493 46 46 ASP CA C 51.161 0.164 1 494 46 46 ASP CB C 41.233 0.164 1 495 46 46 ASP N N 119.288 0.121 1 496 47 47 MET H H 9.178 0.007 1 497 47 47 MET HA H 3.456 0.007 1 498 47 47 MET HB2 H 1.658 0.007 2 499 47 47 MET HB3 H 1.736 0.007 2 500 47 47 MET HG2 H 1.368 0.007 2 501 47 47 MET HG3 H 1.551 0.007 2 502 47 47 MET HE H 1.277 0.007 1 503 47 47 MET C C 173.605 0.164 1 504 47 47 MET CA C 56.699 0.164 1 505 47 47 MET CB C 29.930 0.164 1 506 47 47 MET CG C 27.627 0.164 1 507 47 47 MET CE C 13.715 0.164 1 508 47 47 MET N N 127.347 0.121 1 509 48 48 TYR H H 7.881 0.007 1 510 48 48 TYR HA H 3.872 0.007 1 511 48 48 TYR HB2 H 3.033 0.007 2 512 48 48 TYR HB3 H 2.977 0.007 2 513 48 48 TYR HD1 H 7.115 0.007 1 514 48 48 TYR HD2 H 7.115 0.007 1 515 48 48 TYR HE1 H 6.601 0.007 1 516 48 48 TYR HE2 H 6.601 0.007 1 517 48 48 TYR CA C 58.712 0.164 1 518 48 48 TYR CB C 33.638 0.164 1 519 48 48 TYR CD1 C 128.173 0.164 3 520 48 48 TYR CE1 C 113.481 0.164 3 521 48 48 TYR N N 121.040 0.121 1 522 49 49 LYS H H 8.365 0.007 1 523 49 49 LYS HA H 4.105 0.007 1 524 49 49 LYS HB2 H 1.771 0.007 2 525 49 49 LYS HB3 H 1.897 0.007 2 526 49 49 LYS HG2 H 1.409 0.007 2 527 49 49 LYS HG3 H 1.566 0.007 2 528 49 49 LYS HD2 H 1.680 0.007 1 529 49 49 LYS HD3 H 1.680 0.007 1 530 49 49 LYS HE2 H 2.927 0.007 1 531 49 49 LYS HE3 H 2.927 0.007 1 532 49 49 LYS CA C 56.385 0.164 1 533 49 49 LYS CB C 29.164 0.164 1 534 49 49 LYS CG C 22.961 0.164 1 535 49 49 LYS CD C 29.167 0.164 1 536 49 49 LYS CE C 39.439 0.164 1 537 49 49 LYS N N 121.754 0.121 1 538 50 50 THR H H 8.007 0.007 1 539 50 50 THR HA H 3.586 0.007 1 540 50 50 THR HB H 3.721 0.007 1 541 50 50 THR HG2 H -0.240 0.007 1 542 50 50 THR CA C 65.634 0.164 1 543 50 50 THR CB C 65.904 0.164 1 544 50 50 THR CG2 C 18.511 0.164 1 545 50 50 THR N N 117.557 0.121 1 546 51 51 SER H H 7.606 0.007 1 547 51 51 SER HA H 3.974 0.007 1 548 51 51 SER HB2 H 3.649 0.007 1 549 51 51 SER HB3 H 3.649 0.007 1 550 51 51 SER CA C 59.042 0.164 1 551 51 51 SER CB C 59.835 0.164 1 552 51 51 SER N N 115.110 0.121 1 553 52 52 ASP H H 7.552 0.007 1 554 52 52 ASP HA H 4.308 0.007 1 555 52 52 ASP HB2 H 2.730 0.007 2 556 52 52 ASP HB3 H 2.651 0.007 2 557 52 52 ASP CA C 54.526 0.164 1 558 52 52 ASP CB C 37.688 0.164 1 559 52 52 ASP N N 119.713 0.121 1 560 53 53 ILE H H 7.815 0.007 1 561 53 53 ILE HA H 3.722 0.007 1 562 53 53 ILE HB H 1.991 0.007 1 563 53 53 ILE HG12 H 0.978 0.007 2 564 53 53 ILE HG13 H 1.879 0.007 2 565 53 53 ILE HG2 H 0.999 0.007 1 566 53 53 ILE HD1 H 0.978 0.007 1 567 53 53 ILE C C 175.325 0.164 1 568 53 53 ILE CA C 62.544 0.164 1 569 53 53 ILE CB C 36.699 0.164 1 570 53 53 ILE CG1 C 26.891 0.164 1 571 53 53 ILE CG2 C 14.958 0.164 1 572 53 53 ILE CD1 C 12.113 0.164 1 573 53 53 ILE N N 121.982 0.121 1 574 54 54 ALA H H 8.332 0.007 1 575 54 54 ALA HA H 4.317 0.007 1 576 54 54 ALA HB H 1.539 0.007 1 577 54 54 ALA C C 177.475 0.164 1 578 54 54 ALA CA C 52.022 0.164 1 579 54 54 ALA CB C 15.984 0.164 1 580 54 54 ALA N N 121.552 0.121 1 581 55 55 LEU H H 8.195 0.007 1 582 55 55 LEU HA H 3.934 0.007 1 583 55 55 LEU HB2 H 1.755 0.007 2 584 55 55 LEU HB3 H 1.547 0.007 2 585 55 55 LEU HG H 1.665 0.007 1 586 55 55 LEU HD1 H 0.875 0.007 2 587 55 55 LEU HD2 H 0.830 0.007 2 588 55 55 LEU C C 176.532 0.164 1 589 55 55 LEU CA C 55.331 0.164 1 590 55 55 LEU CB C 38.428 0.164 1 591 55 55 LEU CG C 24.790 0.164 1 592 55 55 LEU CD1 C 21.753 0.164 2 593 55 55 LEU CD2 C 20.924 0.164 2 594 55 55 LEU N N 117.176 0.121 1 595 56 56 ASP H H 7.806 0.007 1 596 56 56 ASP HA H 4.467 0.007 1 597 56 56 ASP HB2 H 2.942 0.007 2 598 56 56 ASP HB3 H 2.238 0.007 2 599 56 56 ASP C C 176.585 0.164 1 600 56 56 ASP CA C 54.550 0.164 1 601 56 56 ASP CB C 38.305 0.164 1 602 56 56 ASP N N 120.056 0.121 1 603 57 57 GLN H H 7.661 0.007 1 604 57 57 GLN HA H 4.123 0.007 1 605 57 57 GLN HB2 H 0.605 0.007 2 606 57 57 GLN HB3 H 2.365 0.007 2 607 57 57 GLN HG2 H 2.031 0.007 2 608 57 57 GLN HG3 H 2.365 0.007 2 609 57 57 GLN HE21 H 6.905 0.007 1 610 57 57 GLN HE22 H 6.905 0.007 1 611 57 57 GLN C C 175.689 0.164 1 612 57 57 GLN CA C 54.405 0.164 1 613 57 57 GLN CB C 23.769 0.164 1 614 57 57 GLN CG C 30.186 0.164 1 615 57 57 GLN N N 120.020 0.121 1 616 57 57 GLN NE2 N 105.798 0.121 1 617 58 58 ILE H H 8.228 0.007 1 618 58 58 ILE HA H 3.576 0.007 1 619 58 58 ILE HB H 1.635 0.007 1 620 58 58 ILE HG12 H 1.657 0.007 2 621 58 58 ILE HG13 H 0.891 0.007 2 622 58 58 ILE HG2 H 0.571 0.007 1 623 58 58 ILE HD1 H 0.209 0.007 1 624 58 58 ILE C C 176.237 0.164 1 625 58 58 ILE CA C 62.506 0.164 1 626 58 58 ILE CB C 36.029 0.164 1 627 58 58 ILE CG1 C 28.582 0.164 1 628 58 58 ILE CG2 C 14.455 0.164 1 629 58 58 ILE CD1 C 10.241 0.164 1 630 58 58 ILE N N 120.644 0.121 1 631 59 59 GLN H H 8.331 0.007 1 632 59 59 GLN HA H 4.142 0.007 1 633 59 59 GLN HB2 H 1.990 0.007 2 634 59 59 GLN HB3 H 2.135 0.007 2 635 59 59 GLN HG2 H 2.514 0.007 2 636 59 59 GLN HG3 H 2.355 0.007 2 637 59 59 GLN HE21 H 6.790 0.007 2 638 59 59 GLN HE22 H 7.092 0.007 1 639 59 59 GLN C C 173.781 0.164 1 640 59 59 GLN CA C 53.982 0.164 1 641 59 59 GLN CB C 26.611 0.164 1 642 59 59 GLN CG C 32.108 0.164 1 643 59 59 GLN N N 115.498 0.121 1 644 59 59 GLN NE2 N 110.419 0.121 1 645 60 60 GLY H H 7.611 0.007 1 646 60 60 GLY HA2 H 4.058 0.007 1 647 60 60 GLY HA3 H 4.058 0.007 1 648 60 60 GLY C C 172.068 0.164 1 649 60 60 GLY CA C 42.873 0.164 1 650 60 60 GLY N N 106.623 0.121 1 651 61 61 ASN H H 8.151 0.007 1 652 61 61 ASN HA H 4.544 0.007 1 653 61 61 ASN HB2 H 2.451 0.007 2 654 61 61 ASN HB3 H 2.751 0.007 2 655 61 61 ASN HD21 H 6.888 0.007 2 656 61 61 ASN HD22 H 7.761 0.007 2 657 61 61 ASN C C 171.946 0.164 1 658 61 61 ASN CA C 51.569 0.164 1 659 61 61 ASN CB C 36.360 0.164 1 660 61 61 ASN N N 117.691 0.121 1 661 61 61 ASN ND2 N 113.894 0.121 1 662 62 62 LYS H H 7.242 0.007 1 663 62 62 LYS HA H 4.328 0.007 1 664 62 62 LYS HB2 H 1.123 0.007 2 665 62 62 LYS HB3 H 1.714 0.007 2 666 62 62 LYS HG2 H 1.251 0.007 2 667 62 62 LYS HG3 H 1.303 0.007 2 668 62 62 LYS HD2 H 1.714 0.007 1 669 62 62 LYS HD3 H 1.714 0.007 1 670 62 62 LYS HE2 H 2.860 0.007 1 671 62 62 LYS HE3 H 2.860 0.007 1 672 62 62 LYS C C 171.773 0.164 1 673 62 62 LYS CA C 51.296 0.164 1 674 62 62 LYS CB C 34.683 0.164 1 675 62 62 LYS CG C 22.909 0.164 1 676 62 62 LYS CD C 29.513 0.164 1 677 62 62 LYS CE C 39.387 0.164 1 678 62 62 LYS N N 118.289 0.121 1 679 63 63 ASP H H 8.230 0.007 1 680 63 63 ASP HA H 4.416 0.007 1 681 63 63 ASP HB2 H 2.695 0.007 2 682 63 63 ASP HB3 H 2.302 0.007 2 683 63 63 ASP C C 174.476 0.164 1 684 63 63 ASP CA C 51.461 0.164 1 685 63 63 ASP CB C 38.515 0.164 1 686 63 63 ASP N N 119.888 0.121 1 687 64 64 PHE H H 8.428 0.007 1 688 64 64 PHE HA H 3.816 0.007 1 689 64 64 PHE HB2 H 2.605 0.007 2 690 64 64 PHE HB3 H 2.663 0.007 2 691 64 64 PHE HD1 H 7.158 0.007 1 692 64 64 PHE HD2 H 7.158 0.007 1 693 64 64 PHE HE1 H 6.918 0.007 1 694 64 64 PHE HE2 H 6.918 0.007 1 695 64 64 PHE CA C 56.250 0.164 1 696 64 64 PHE CB C 35.034 0.164 1 697 64 64 PHE CD2 C 126.669 0.164 3 698 64 64 PHE CE2 C 126.814 0.164 3 699 64 64 PHE N N 119.789 0.121 1 700 65 65 PRO HA H 4.313 0.007 1 701 65 65 PRO HB2 H 1.885 0.007 2 702 65 65 PRO HB3 H 1.707 0.007 2 703 65 65 PRO HG2 H 1.742 0.007 1 704 65 65 PRO HG3 H 1.742 0.007 1 705 65 65 PRO HD2 H 3.382 0.007 2 706 65 65 PRO HD3 H 3.502 0.007 2 707 65 65 PRO C C 173.975 0.164 1 708 65 65 PRO CA C 60.056 0.164 1 709 65 65 PRO CB C 29.520 0.164 1 710 65 65 PRO CG C 25.291 0.164 1 711 65 65 PRO CD C 46.789 0.164 1 712 66 66 GLU H H 8.225 0.007 1 713 66 66 GLU HA H 4.233 0.007 1 714 66 66 GLU HB2 H 1.921 0.007 2 715 66 66 GLU HB3 H 1.777 0.007 2 716 66 66 GLU HG2 H 2.166 0.007 2 717 66 66 GLU HG3 H 2.309 0.007 2 718 66 66 GLU C C 173.978 0.164 1 719 66 66 GLU CA C 53.531 0.164 1 720 66 66 GLU CB C 27.700 0.164 1 721 66 66 GLU CG C 33.942 0.164 1 722 66 66 GLU N N 121.326 0.121 1 723 67 67 ILE H H 8.366 0.007 1 724 67 67 ILE HA H 5.169 0.007 1 725 67 67 ILE HB H 1.704 0.007 1 726 67 67 ILE HG2 H 0.652 0.007 1 727 67 67 ILE HD1 H 0.576 0.007 1 728 67 67 ILE C C 172.791 0.164 1 729 67 67 ILE CA C 56.275 0.164 1 730 67 67 ILE CB C 39.016 0.164 1 731 67 67 ILE CG2 C 14.709 0.164 1 732 67 67 ILE CD1 C 11.226 0.164 1 733 67 67 ILE N N 113.897 0.121 1 734 68 68 GLN H H 8.763 0.007 1 735 68 68 GLN HA H 4.519 0.007 1 736 68 68 GLN HB2 H 1.722 0.007 2 737 68 68 GLN HB3 H 1.811 0.007 2 738 68 68 GLN HG2 H 2.118 0.007 2 739 68 68 GLN HG3 H 2.088 0.007 1 740 68 68 GLN HE21 H 7.193 0.007 2 741 68 68 GLN HE22 H 6.559 0.007 2 742 68 68 GLN C C 171.562 0.164 1 743 68 68 GLN CA C 52.313 0.164 1 744 68 68 GLN CB C 26.785 0.164 1 745 68 68 GLN CG C 30.720 0.164 1 746 68 68 GLN N N 121.654 0.121 1 747 68 68 GLN NE2 N 110.230 0.121 1 748 69 69 LEU H H 7.996 0.007 1 749 69 69 LEU HA H 4.519 0.007 1 750 69 69 LEU HB2 H 1.383 0.007 2 751 69 69 LEU HB3 H 1.647 0.007 2 752 69 69 LEU HG H 1.707 0.007 1 753 69 69 LEU HD1 H 0.779 0.007 2 754 69 69 LEU HD2 H 0.777 0.007 2 755 69 69 LEU C C 172.567 0.164 1 756 69 69 LEU CA C 51.797 0.164 1 757 69 69 LEU CB C 42.742 0.164 1 758 69 69 LEU CG C 25.772 0.164 1 759 69 69 LEU CD1 C 24.019 0.164 2 760 69 69 LEU CD2 C 22.794 0.164 2 761 69 69 LEU N N 125.289 0.121 1 762 70 70 ASP H H 8.278 0.007 1 763 70 70 ASP HA H 4.406 0.007 1 764 70 70 ASP HB2 H 2.262 0.007 2 765 70 70 ASP HB3 H 2.599 0.007 2 766 70 70 ASP C C 171.978 0.164 1 767 70 70 ASP CA C 51.682 0.164 1 768 70 70 ASP CB C 38.729 0.164 1 769 70 70 ASP N N 123.170 0.121 1 770 71 71 ASN H H 8.372 0.007 1 771 71 71 ASN HA H 4.327 0.007 1 772 71 71 ASN HB2 H 2.606 0.007 2 773 71 71 ASN HB3 H 2.662 0.007 2 774 71 71 ASN HD21 H 7.507 0.007 2 775 71 71 ASN HD22 H 6.787 0.007 2 776 71 71 ASN C C 171.825 0.164 1 777 71 71 ASN CA C 51.657 0.164 1 778 71 71 ASN CB C 35.230 0.164 1 779 71 71 ASN N N 117.524 0.121 1 780 71 71 ASN ND2 N 112.814 0.121 1 781 72 72 ILE H H 7.653 0.007 1 782 72 72 ILE HA H 3.929 0.007 1 783 72 72 ILE HB H 1.036 0.007 1 784 72 72 ILE HG12 H 0.707 0.007 2 785 72 72 ILE HG13 H 1.189 0.007 2 786 72 72 ILE HG2 H 0.304 0.007 1 787 72 72 ILE HD1 H 0.633 0.007 1 788 72 72 ILE C C 171.607 0.164 1 789 72 72 ILE CA C 57.289 0.164 1 790 72 72 ILE CB C 38.760 0.164 1 791 72 72 ILE CG1 C 24.388 0.164 1 792 72 72 ILE CG2 C 15.297 0.164 1 793 72 72 ILE CD1 C 11.880 0.164 1 794 72 72 ILE N N 124.515 0.121 1 795 73 73 ASP H H 8.382 0.007 1 796 73 73 ASP HA H 4.628 0.007 1 797 73 73 ASP HB2 H 2.347 0.007 2 798 73 73 ASP HB3 H 2.804 0.007 2 799 73 73 ASP C C 173.980 0.164 1 800 73 73 ASP CA C 49.214 0.164 1 801 73 73 ASP CB C 36.902 0.164 1 802 73 73 ASP N N 125.182 0.121 1 803 74 74 TYR H H 7.348 0.007 1 804 74 74 TYR HA H 3.865 0.007 1 805 74 74 TYR HB2 H 2.836 0.007 2 806 74 74 TYR HB3 H 2.654 0.007 2 807 74 74 TYR HD1 H 6.846 0.007 1 808 74 74 TYR HD2 H 6.846 0.007 1 809 74 74 TYR HE1 H 6.492 0.007 1 810 74 74 TYR HE2 H 6.492 0.007 1 811 74 74 TYR C C 173.582 0.164 1 812 74 74 TYR CA C 59.486 0.164 1 813 74 74 TYR CB C 34.808 0.164 1 814 74 74 TYR CD2 C 127.210 0.164 3 815 74 74 TYR CE2 C 114.142 0.164 3 816 74 74 TYR N N 123.092 0.121 1 817 75 75 ASN H H 8.040 0.007 1 818 75 75 ASN HA H 4.925 0.007 1 819 75 75 ASN HB2 H 2.852 0.007 2 820 75 75 ASN HB3 H 2.953 0.007 2 821 75 75 ASN HD21 H 8.016 0.007 2 822 75 75 ASN HD22 H 7.154 0.007 2 823 75 75 ASN C C 172.570 0.164 1 824 75 75 ASN CA C 52.618 0.164 1 825 75 75 ASN CB C 35.534 0.164 1 826 75 75 ASN N N 109.447 0.121 1 827 75 75 ASN ND2 N 115.384 0.121 1 828 76 76 ASN H H 7.750 0.007 1 829 76 76 ASN HA H 4.454 0.007 1 830 76 76 ASN HB2 H 2.265 0.007 2 831 76 76 ASN HB3 H 2.388 0.007 2 832 76 76 ASN HD21 H 7.078 0.007 2 833 76 76 ASN HD22 H 6.848 0.007 2 834 76 76 ASN C C 171.155 0.164 1 835 76 76 ASN CA C 50.934 0.164 1 836 76 76 ASN CB C 35.658 0.164 1 837 76 76 ASN N N 117.411 0.121 1 838 76 76 ASN ND2 N 111.718 0.121 1 839 77 77 TYR H H 7.789 0.007 1 840 77 77 TYR HA H 4.354 0.007 1 841 77 77 TYR HB2 H 3.142 0.007 2 842 77 77 TYR HB3 H 2.743 0.007 2 843 77 77 TYR HD1 H 6.889 0.007 1 844 77 77 TYR HD2 H 6.889 0.007 1 845 77 77 TYR HE1 H 6.716 0.007 1 846 77 77 TYR HE2 H 6.716 0.007 1 847 77 77 TYR C C 172.224 0.164 1 848 77 77 TYR CA C 55.240 0.164 1 849 77 77 TYR CB C 37.113 0.164 1 850 77 77 TYR CD2 C 129.408 0.164 3 851 77 77 TYR CE2 C 113.714 0.164 3 852 77 77 TYR N N 116.878 0.121 1 853 78 78 ASP H H 9.036 0.007 1 854 78 78 ASP HA H 4.797 0.007 1 855 78 78 ASP HB2 H 2.869 0.007 2 856 78 78 ASP HB3 H 2.444 0.007 2 857 78 78 ASP C C 172.623 0.164 1 858 78 78 ASP CA C 53.190 0.164 1 859 78 78 ASP CB C 41.035 0.164 1 860 78 78 ASP N N 121.352 0.121 1 861 79 79 LEU H H 7.877 0.007 1 862 79 79 LEU HA H 5.108 0.007 1 863 79 79 LEU HB2 H 1.809 0.007 2 864 79 79 LEU HB3 H 1.203 0.007 2 865 79 79 LEU HG H 1.150 0.007 1 866 79 79 LEU HD1 H 0.645 0.007 2 867 79 79 LEU HD2 H 0.777 0.007 2 868 79 79 LEU C C 170.730 0.164 1 869 79 79 LEU CA C 51.257 0.164 1 870 79 79 LEU CB C 42.284 0.164 1 871 79 79 LEU CG C 25.371 0.164 1 872 79 79 LEU CD1 C 20.487 0.164 2 873 79 79 LEU CD2 C 23.126 0.164 2 874 79 79 LEU N N 123.073 0.121 1 875 80 80 ILE H H 8.704 0.007 1 876 80 80 ILE HA H 5.069 0.007 1 877 80 80 ILE HB H 1.325 0.007 1 878 80 80 ILE HG12 H 1.718 0.007 1 879 80 80 ILE HG13 H 1.718 0.007 1 880 80 80 ILE HG2 H 0.544 0.007 1 881 80 80 ILE HD1 H 0.078 0.007 1 882 80 80 ILE C C 171.584 0.164 1 883 80 80 ILE CA C 57.415 0.164 1 884 80 80 ILE CB C 37.998 0.164 1 885 80 80 ILE CG1 C 24.977 0.164 1 886 80 80 ILE CG2 C 14.276 0.164 1 887 80 80 ILE CD1 C 10.883 0.164 1 888 80 80 ILE N N 126.348 0.121 1 889 81 81 LEU H H 9.202 0.007 1 890 81 81 LEU HA H 5.123 0.007 1 891 81 81 LEU HB2 H 1.907 0.007 2 892 81 81 LEU HB3 H 1.451 0.007 2 893 81 81 LEU HG H 1.578 0.007 1 894 81 81 LEU HD1 H 0.802 0.007 1 895 81 81 LEU HD2 H 0.802 0.007 1 896 81 81 LEU C C 172.779 0.164 1 897 81 81 LEU CA C 49.509 0.164 1 898 81 81 LEU CB C 41.715 0.164 1 899 81 81 LEU CG C 25.535 0.164 1 900 81 81 LEU CD1 C 23.166 0.164 2 901 81 81 LEU CD2 C 23.166 0.164 2 902 81 81 LEU N N 126.303 0.121 1 903 82 82 ILE H H 8.846 0.007 1 904 82 82 ILE HA H 4.847 0.007 1 905 82 82 ILE HB H 1.522 0.007 1 906 82 82 ILE HG12 H 1.538 0.007 2 907 82 82 ILE HG13 H 0.849 0.007 2 908 82 82 ILE HG2 H 0.740 0.007 1 909 82 82 ILE HD1 H 0.742 0.007 1 910 82 82 ILE C C 172.796 0.164 1 911 82 82 ILE CA C 56.881 0.164 1 912 82 82 ILE CB C 37.797 0.164 1 913 82 82 ILE CG1 C 25.307 0.164 1 914 82 82 ILE CG2 C 15.873 0.164 1 915 82 82 ILE CD1 C 12.166 0.164 1 916 82 82 ILE N N 120.931 0.121 1 917 83 83 GLY H H 9.558 0.007 1 918 83 83 GLY HA2 H 4.275 0.007 2 919 83 83 GLY HA3 H 1.829 0.007 2 920 83 83 GLY CA C 40.557 0.164 1 921 83 83 GLY N N 120.905 0.121 1 922 84 84 SER H H 7.533 0.007 1 923 84 84 SER HA H 5.476 0.007 1 924 84 84 SER HB2 H 3.705 0.007 2 925 84 84 SER HB3 H 4.066 0.007 2 926 84 84 SER CA C 51.324 0.164 1 927 84 84 SER CB C 64.271 0.164 1 928 84 84 SER N N 116.601 0.121 1 929 85 85 PRO HA H 5.163 0.007 1 930 85 85 PRO HB2 H 1.369 0.007 2 931 85 85 PRO HB3 H 2.915 0.007 2 932 85 85 PRO HG2 H 1.921 0.007 1 933 85 85 PRO HG3 H 1.921 0.007 1 934 85 85 PRO HD2 H 3.809 0.007 2 935 85 85 PRO HD3 H 3.896 0.007 2 936 85 85 PRO C C 175.590 0.164 1 937 85 85 PRO CA C 58.883 0.164 1 938 85 85 PRO CB C 30.474 0.164 1 939 85 85 PRO CG C 23.657 0.164 1 940 85 85 PRO CD C 48.186 0.164 1 941 86 86 VAL H H 7.246 0.007 1 942 86 86 VAL HA H 3.821 0.007 1 943 86 86 VAL HB H 1.462 0.007 1 944 86 86 VAL HG1 H 0.773 0.007 2 945 86 86 VAL HG2 H 0.350 0.007 2 946 86 86 VAL C C 172.692 0.164 1 947 86 86 VAL CA C 59.812 0.164 1 948 86 86 VAL CB C 30.083 0.164 1 949 86 86 VAL CG1 C 18.657 0.164 2 950 86 86 VAL CG2 C 19.755 0.164 2 951 86 86 VAL N N 116.295 0.121 1 952 87 87 TRP H H 9.555 0.007 1 953 87 87 TRP HA H 4.311 0.007 1 954 87 87 TRP HB2 H 2.954 0.007 2 955 87 87 TRP HB3 H 2.725 0.007 2 956 87 87 TRP HD1 H 7.524 0.007 1 957 87 87 TRP HE1 H 9.232 0.007 1 958 87 87 TRP HE3 H 7.555 0.007 1 959 87 87 TRP HZ2 H 7.457 0.007 1 960 87 87 TRP HZ3 H 6.489 0.007 1 961 87 87 TRP C C 173.323 0.164 1 962 87 87 TRP CA C 50.887 0.164 1 963 87 87 TRP CB C 27.310 0.164 1 964 87 87 TRP CD1 C 122.185 0.164 1 965 87 87 TRP CE3 C 115.424 0.164 1 966 87 87 TRP CZ2 C 109.852 0.164 1 967 87 87 TRP CZ3 C 115.507 0.164 1 968 87 87 TRP N N 131.042 0.121 1 969 87 87 TRP NE1 N 128.150 0.121 1 970 88 88 SER H H 10.257 0.007 1 971 88 88 SER HA H 4.582 0.007 1 972 88 88 SER HB2 H 4.239 0.007 2 973 88 88 SER HB3 H 4.155 0.007 2 974 88 88 SER C C 172.096 0.164 1 975 88 88 SER CA C 55.391 0.164 1 976 88 88 SER CB C 57.813 0.164 1 977 88 88 SER N N 122.660 0.121 1 978 89 89 GLY H H 6.372 0.007 1 979 89 89 GLY HA2 H 4.330 0.007 2 980 89 89 GLY HA3 H 3.609 0.007 2 981 89 89 GLY CA C 42.629 0.164 1 982 89 89 GLY N N 128.381 0.121 1 983 90 90 TYR H H 8.113 0.007 1 984 90 90 TYR HA H 4.189 0.007 1 985 90 90 TYR HB2 H 2.856 0.007 2 986 90 90 TYR HB3 H 2.728 0.007 2 987 90 90 TYR HD1 H 6.502 0.007 1 988 90 90 TYR HD2 H 6.502 0.007 1 989 90 90 TYR CA C 53.549 0.164 1 990 90 90 TYR CB C 37.195 0.164 1 991 90 90 TYR CD1 C 127.967 0.164 3 992 90 90 TYR N N 120.345 0.121 1 993 91 91 PRO HA H 4.834 0.007 1 994 91 91 PRO HB2 H 2.276 0.007 2 995 91 91 PRO HB3 H 1.805 0.007 2 996 91 91 PRO HG2 H 1.189 0.007 2 997 91 91 PRO HG3 H 0.855 0.007 2 998 91 91 PRO HD2 H 2.479 0.007 2 999 91 91 PRO HD3 H 1.980 0.007 2 1000 91 91 PRO C C 170.911 0.164 1 1001 91 91 PRO CA C 58.835 0.164 1 1002 91 91 PRO CB C 26.070 0.164 1 1003 91 91 PRO CG C 25.351 0.164 1 1004 91 91 PRO CD C 45.776 0.164 1 1005 92 92 ALA H H 7.554 0.007 1 1006 92 92 ALA HA H 3.619 0.007 1 1007 92 92 ALA HB H -0.117 0.007 1 1008 92 92 ALA C C 176.782 0.164 1 1009 92 92 ALA CA C 49.417 0.164 1 1010 92 92 ALA CB C 15.516 0.164 1 1011 92 92 ALA N N 120.629 0.121 1 1012 93 93 THR H H 6.730 0.007 1 1013 93 93 THR HB H 4.188 0.007 1 1014 93 93 THR HG2 H 1.817 0.007 1 1015 93 93 THR CB C 64.173 0.164 1 1016 93 93 THR CG2 C 22.148 0.164 1 1017 93 93 THR N N 112.558 0.121 1 1018 94 94 PRO HA H 3.859 0.007 1 1019 94 94 PRO HB2 H 0.760 0.007 1 1020 94 94 PRO HB3 H 0.760 0.007 1 1021 94 94 PRO HG2 H 0.535 0.007 2 1022 94 94 PRO HG3 H 1.222 0.007 2 1023 94 94 PRO HD2 H 4.022 0.007 2 1024 94 94 PRO HD3 H 2.428 0.007 2 1025 94 94 PRO C C 173.309 0.164 1 1026 94 94 PRO CA C 63.063 0.164 1 1027 94 94 PRO CB C 29.279 0.164 1 1028 94 94 PRO CG C 26.224 0.164 1 1029 94 94 PRO CD C 47.515 0.164 1 1030 95 95 ILE H H 7.995 0.007 1 1031 95 95 ILE HA H 3.605 0.007 1 1032 95 95 ILE HB H 2.666 0.007 1 1033 95 95 ILE HG12 H 1.700 0.007 2 1034 95 95 ILE HG13 H 1.365 0.007 2 1035 95 95 ILE HG2 H 1.004 0.007 1 1036 95 95 ILE HD1 H 0.634 0.007 1 1037 95 95 ILE C C 174.302 0.164 1 1038 95 95 ILE CA C 57.181 0.164 1 1039 95 95 ILE CB C 31.783 0.164 1 1040 95 95 ILE CG1 C 25.752 0.164 1 1041 95 95 ILE CG2 C 16.262 0.164 1 1042 95 95 ILE CD1 C 5.490 0.164 1 1043 95 95 ILE N N 111.014 0.121 1 1044 96 96 LYS H H 6.928 0.007 1 1045 96 96 LYS HA H 3.092 0.007 1 1046 96 96 LYS HB2 H 0.778 0.007 2 1047 96 96 LYS HB3 H -0.720 0.007 2 1048 96 96 LYS HG2 H -0.713 0.007 2 1049 96 96 LYS HG3 H -0.443 0.007 2 1050 96 96 LYS HD2 H -0.050 0.007 2 1051 96 96 LYS HD3 H -0.361 0.007 2 1052 96 96 LYS HE2 H 2.005 0.007 2 1053 96 96 LYS HE3 H 1.870 0.007 2 1054 96 96 LYS C C 174.451 0.164 1 1055 96 96 LYS CA C 57.041 0.164 1 1056 96 96 LYS CB C 28.747 0.164 1 1057 96 96 LYS CG C 20.659 0.164 1 1058 96 96 LYS CD C 24.274 0.164 1 1059 96 96 LYS CE C 39.392 0.164 1 1060 96 96 LYS N N 123.208 0.121 1 1061 97 97 THR H H 6.325 0.007 1 1062 97 97 THR HA H 3.436 0.007 1 1063 97 97 THR HB H 3.992 0.007 1 1064 97 97 THR HG2 H 1.198 0.007 1 1065 97 97 THR C C 173.221 0.164 1 1066 97 97 THR CA C 62.710 0.164 1 1067 97 97 THR CB C 65.562 0.164 1 1068 97 97 THR CG2 C 20.606 0.164 1 1069 97 97 THR N N 113.320 0.121 1 1070 98 98 LEU H H 7.536 0.007 1 1071 98 98 LEU HA H 3.625 0.007 1 1072 98 98 LEU HB2 H 1.079 0.007 2 1073 98 98 LEU HB3 H 1.889 0.007 2 1074 98 98 LEU HG H 1.276 0.007 1 1075 98 98 LEU HD1 H 0.696 0.007 1 1076 98 98 LEU HD2 H 0.696 0.007 1 1077 98 98 LEU C C 174.713 0.164 1 1078 98 98 LEU CA C 55.514 0.164 1 1079 98 98 LEU CB C 39.728 0.164 1 1080 98 98 LEU CG C 24.400 0.164 1 1081 98 98 LEU CD2 C 20.573 0.164 2 1082 98 98 LEU N N 120.963 0.121 1 1083 99 99 LEU H H 8.179 0.007 1 1084 99 99 LEU HA H 3.672 0.007 1 1085 99 99 LEU HB2 H 0.937 0.007 2 1086 99 99 LEU HB3 H 1.646 0.007 2 1087 99 99 LEU HG H 1.588 0.007 1 1088 99 99 LEU HD1 H 0.339 0.007 2 1089 99 99 LEU HD2 H 0.545 0.007 2 1090 99 99 LEU C C 177.458 0.164 1 1091 99 99 LEU CA C 55.145 0.164 1 1092 99 99 LEU CB C 38.857 0.164 1 1093 99 99 LEU CG C 24.748 0.164 1 1094 99 99 LEU CD1 C 24.797 0.164 2 1095 99 99 LEU CD2 C 20.384 0.164 2 1096 99 99 LEU N N 118.859 0.121 1 1097 100 100 ASP H H 7.867 0.007 1 1098 100 100 ASP HA H 4.221 0.007 1 1099 100 100 ASP HB2 H 2.694 0.007 2 1100 100 100 ASP HB3 H 2.461 0.007 2 1101 100 100 ASP C C 176.472 0.164 1 1102 100 100 ASP CA C 54.307 0.164 1 1103 100 100 ASP CB C 37.358 0.164 1 1104 100 100 ASP N N 118.703 0.121 1 1105 101 101 GLN H H 7.597 0.007 1 1106 101 101 GLN HA H 4.200 0.007 1 1107 101 101 GLN HB2 H 2.304 0.007 2 1108 101 101 GLN HB3 H 2.211 0.007 2 1109 101 101 GLN HG2 H 2.466 0.007 2 1110 101 101 GLN HG3 H 2.625 0.007 2 1111 101 101 GLN HE21 H 6.668 0.007 2 1112 101 101 GLN HE22 H 7.315 0.007 2 1113 101 101 GLN C C 174.508 0.164 1 1114 101 101 GLN CA C 54.688 0.164 1 1115 101 101 GLN CB C 25.597 0.164 1 1116 101 101 GLN CG C 31.544 0.164 1 1117 101 101 GLN N N 117.829 0.121 1 1118 101 101 GLN NE2 N 110.030 0.121 1 1119 102 102 MET H H 7.434 0.007 1 1120 102 102 MET HA H 3.864 0.007 1 1121 102 102 MET HB2 H 1.597 0.007 2 1122 102 102 MET HB3 H 1.937 0.007 2 1123 102 102 MET HG2 H 1.867 0.007 2 1124 102 102 MET HG3 H 1.101 0.007 2 1125 102 102 MET HE H 1.327 0.007 1 1126 102 102 MET C C 172.820 0.164 1 1127 102 102 MET CA C 53.298 0.164 1 1128 102 102 MET CB C 31.207 0.164 1 1129 102 102 MET CG C 28.251 0.164 1 1130 102 102 MET CE C 13.650 0.164 1 1131 102 102 MET N N 118.406 0.121 1 1132 103 103 LYS H H 6.881 0.007 1 1133 103 103 LYS HA H 3.919 0.007 1 1134 103 103 LYS HB2 H 1.825 0.007 2 1135 103 103 LYS HB3 H 1.780 0.007 2 1136 103 103 LYS HG2 H 1.575 0.007 2 1137 103 103 LYS HG3 H 1.467 0.007 2 1138 103 103 LYS HD2 H 1.582 0.007 1 1139 103 103 LYS HD3 H 1.582 0.007 1 1140 103 103 LYS HE2 H 2.922 0.007 2 1141 103 103 LYS HE3 H 2.888 0.007 2 1142 103 103 LYS C C 173.938 0.164 1 1143 103 103 LYS CA C 56.437 0.164 1 1144 103 103 LYS CB C 29.263 0.164 1 1145 103 103 LYS CG C 22.183 0.164 1 1146 103 103 LYS CD C 25.640 0.164 1 1147 103 103 LYS CE C 39.421 0.164 1 1148 103 103 LYS N N 115.889 0.121 1 1149 104 104 ASN H H 8.493 0.007 1 1150 104 104 ASN HA H 4.731 0.007 1 1151 104 104 ASN HB2 H 2.890 0.007 2 1152 104 104 ASN HB3 H 2.749 0.007 2 1153 104 104 ASN HD21 H 6.889 0.007 2 1154 104 104 ASN HD22 H 7.528 0.007 2 1155 104 104 ASN C C 172.617 0.164 1 1156 104 104 ASN CA C 50.266 0.164 1 1157 104 104 ASN CB C 35.783 0.164 1 1158 104 104 ASN N N 114.951 0.121 1 1159 104 104 ASN ND2 N 113.151 0.121 1 1160 105 105 TYR H H 8.217 0.007 1 1161 105 105 TYR HA H 4.562 0.007 1 1162 105 105 TYR HB2 H 3.001 0.007 2 1163 105 105 TYR HB3 H 2.736 0.007 2 1164 105 105 TYR HD1 H 6.444 0.007 1 1165 105 105 TYR HD2 H 6.444 0.007 1 1166 105 105 TYR CA C 55.433 0.164 1 1167 105 105 TYR CB C 35.832 0.164 1 1168 105 105 TYR CD2 C 128.011 0.164 3 1169 105 105 TYR N N 122.680 0.121 1 1170 106 106 ARG H H 8.801 0.007 1 1171 106 106 ARG HA H 4.265 0.007 1 1172 106 106 ARG HB2 H 1.532 0.007 2 1173 106 106 ARG HB3 H 1.914 0.007 2 1174 106 106 ARG HG2 H 1.497 0.007 2 1175 106 106 ARG HG3 H 1.612 0.007 2 1176 106 106 ARG HD2 H 3.125 0.007 2 1177 106 106 ARG HD3 H 3.058 0.007 2 1178 106 106 ARG CA C 52.982 0.164 1 1179 106 106 ARG CB C 28.130 0.164 1 1180 106 106 ARG CG C 24.349 0.164 1 1181 106 106 ARG CD C 40.428 0.164 1 1182 106 106 ARG N N 128.872 0.121 1 1183 107 107 GLY HA2 H 4.262 0.007 2 1184 107 107 GLY HA3 H 3.460 0.007 2 1185 107 107 GLY CA C 42.401 0.164 1 1186 108 108 GLU H H 7.514 0.007 1 1187 108 108 GLU HA H 4.626 0.007 1 1188 108 108 GLU HB2 H 2.334 0.007 2 1189 108 108 GLU HB3 H 1.673 0.007 2 1190 108 108 GLU HG2 H 2.457 0.007 2 1191 108 108 GLU HG3 H 2.078 0.007 2 1192 108 108 GLU C C 174.125 0.164 1 1193 108 108 GLU CA C 53.788 0.164 1 1194 108 108 GLU CB C 30.440 0.164 1 1195 108 108 GLU CG C 34.366 0.164 1 1196 108 108 GLU N N 117.000 0.121 1 1197 109 109 VAL H H 8.942 0.007 1 1198 109 109 VAL HA H 5.337 0.007 1 1199 109 109 VAL HB H 1.714 0.007 1 1200 109 109 VAL HG1 H 0.846 0.007 2 1201 109 109 VAL HG2 H 1.017 0.007 2 1202 109 109 VAL C C 170.606 0.164 1 1203 109 109 VAL CA C 57.280 0.164 1 1204 109 109 VAL CB C 32.657 0.164 1 1205 109 109 VAL CG1 C 19.148 0.164 2 1206 109 109 VAL CG2 C 20.922 0.164 2 1207 109 109 VAL N N 123.398 0.121 1 1208 110 110 ALA H H 8.776 0.007 1 1209 110 110 ALA HA H 4.627 0.007 1 1210 110 110 ALA HB H -0.439 0.007 1 1211 110 110 ALA C C 173.195 0.164 1 1212 110 110 ALA CA C 47.346 0.164 1 1213 110 110 ALA CB C 18.325 0.164 1 1214 110 110 ALA N N 127.905 0.121 1 1215 111 111 SER H H 7.480 0.007 1 1216 111 111 SER HA H 5.562 0.007 1 1217 111 111 SER HB2 H 2.578 0.007 2 1218 111 111 SER HB3 H 2.292 0.007 2 1219 111 111 SER C C 170.719 0.164 1 1220 111 111 SER CA C 51.314 0.164 1 1221 111 111 SER CB C 61.907 0.164 1 1222 111 111 SER N N 110.523 0.121 1 1223 112 112 PHE H H 7.848 0.007 1 1224 112 112 PHE HA H 6.356 0.007 1 1225 112 112 PHE HB2 H 3.602 0.007 2 1226 112 112 PHE HB3 H 2.671 0.007 2 1227 112 112 PHE HE1 H 7.608 0.007 1 1228 112 112 PHE HE2 H 7.608 0.007 1 1229 112 112 PHE C C 169.536 0.164 1 1230 112 112 PHE CA C 50.371 0.164 1 1231 112 112 PHE CB C 39.788 0.164 1 1232 112 112 PHE CE1 C 133.006 0.164 3 1233 112 112 PHE N N 125.567 0.121 1 1234 113 113 PHE H H 7.361 0.007 1 1235 113 113 PHE HA H 6.104 0.007 1 1236 113 113 PHE HB2 H 2.242 0.007 2 1237 113 113 PHE HB3 H 1.712 0.007 2 1238 113 113 PHE HD1 H 5.990 0.007 1 1239 113 113 PHE HD2 H 5.990 0.007 1 1240 113 113 PHE C C 173.006 0.164 1 1241 113 113 PHE CA C 50.262 0.164 1 1242 113 113 PHE CB C 38.749 0.164 1 1243 113 113 PHE CD2 C 127.921 0.164 3 1244 113 113 PHE N N 115.065 0.121 1 1245 114 114 THR H H 7.867 0.007 1 1246 114 114 THR HA H 4.999 0.007 1 1247 114 114 THR HB H 4.322 0.007 1 1248 114 114 THR HG2 H 1.206 0.007 1 1249 114 114 THR C C 169.874 0.164 1 1250 114 114 THR CA C 56.500 0.164 1 1251 114 114 THR CB C 68.809 0.164 1 1252 114 114 THR CG2 C 18.450 0.164 1 1253 114 114 THR N N 108.014 0.121 1 1254 115 115 SER H H 8.970 0.007 1 1255 115 115 SER HA H 5.613 0.007 1 1256 115 115 SER HB2 H 3.830 0.007 2 1257 115 115 SER HB3 H 4.274 0.007 2 1258 115 115 SER C C 171.247 0.164 1 1259 115 115 SER CA C 54.830 0.164 1 1260 115 115 SER CB C 63.992 0.164 1 1261 115 115 SER N N 115.049 0.121 1 1262 116 116 ALA H H 8.963 0.007 1 1263 116 116 ALA HA H 4.985 0.007 1 1264 116 116 ALA HB H 1.767 0.007 1 1265 116 116 ALA C C 176.180 0.164 1 1266 116 116 ALA CA C 49.200 0.164 1 1267 116 116 ALA CB C 15.995 0.164 1 1268 116 116 ALA N N 122.671 0.121 1 1269 117 117 GLY H H 9.340 0.007 1 1270 117 117 GLY HA2 H 3.646 0.007 2 1271 117 117 GLY HA3 H 4.431 0.007 2 1272 117 117 GLY C C 172.528 0.164 1 1273 117 117 GLY CA C 43.732 0.164 1 1274 117 117 GLY N N 107.387 0.121 1 1275 118 118 THR H H 9.373 0.007 1 1276 118 118 THR HA H 4.651 0.007 1 1277 118 118 THR HB H 4.137 0.007 1 1278 118 118 THR HG2 H 1.026 0.007 1 1279 118 118 THR C C 172.067 0.164 1 1280 118 118 THR CA C 57.357 0.164 1 1281 118 118 THR CB C 69.475 0.164 1 1282 118 118 THR CG2 C 19.080 0.164 1 1283 118 118 THR N N 113.481 0.121 1 1284 119 119 ASN H H 8.908 0.007 1 1285 119 119 ASN HA H 4.618 0.007 1 1286 119 119 ASN HB2 H 2.861 0.007 2 1287 119 119 ASN HB3 H 3.191 0.007 2 1288 119 119 ASN HD21 H 7.663 0.007 2 1289 119 119 ASN HD22 H 7.023 0.007 2 1290 119 119 ASN C C 173.114 0.164 1 1291 119 119 ASN CA C 51.684 0.164 1 1292 119 119 ASN CB C 33.730 0.164 1 1293 119 119 ASN N N 113.202 0.121 1 1294 119 119 ASN ND2 N 114.882 0.121 1 1295 120 120 HIS H H 8.074 0.007 1 1296 120 120 HIS HA H 3.786 0.007 1 1297 120 120 HIS HB2 H 2.975 0.007 2 1298 120 120 HIS HB3 H 3.095 0.007 2 1299 120 120 HIS C C 174.381 0.164 1 1300 120 120 HIS CA C 54.516 0.164 1 1301 120 120 HIS CB C 26.504 0.164 1 1302 120 120 HIS N N 117.315 0.121 1 1303 121 121 LYS H H 8.336 0.007 1 1304 121 121 LYS HA H 3.834 0.007 1 1305 121 121 LYS HB2 H 1.752 0.007 2 1306 121 121 LYS HB3 H 1.690 0.007 2 1307 121 121 LYS HG2 H 1.478 0.007 2 1308 121 121 LYS HG3 H 1.315 0.007 2 1309 121 121 LYS HD2 H 1.607 0.007 1 1310 121 121 LYS HD3 H 1.607 0.007 1 1311 121 121 LYS HE2 H 2.920 0.007 1 1312 121 121 LYS HE3 H 2.920 0.007 1 1313 121 121 LYS C C 176.564 0.164 1 1314 121 121 LYS CA C 57.295 0.164 1 1315 121 121 LYS CB C 28.942 0.164 1 1316 121 121 LYS CG C 22.825 0.164 1 1317 121 121 LYS CD C 26.369 0.164 1 1318 121 121 LYS CE C 39.558 0.164 1 1319 121 121 LYS N N 118.678 0.121 1 1320 122 122 ALA H H 7.584 0.007 1 1321 122 122 ALA HA H 3.695 0.007 1 1322 122 122 ALA HB H 1.215 0.007 1 1323 122 122 ALA C C 175.163 0.164 1 1324 122 122 ALA CA C 51.692 0.164 1 1325 122 122 ALA CB C 15.718 0.164 1 1326 122 122 ALA N N 122.146 0.121 1 1327 123 123 TYR H H 7.317 0.007 1 1328 123 123 TYR HA H 3.153 0.007 1 1329 123 123 TYR HB2 H 1.997 0.007 2 1330 123 123 TYR HB3 H 2.708 0.007 2 1331 123 123 TYR HD1 H 6.126 0.007 3 1332 123 123 TYR HD2 H 6.019 0.007 3 1333 123 123 TYR C C 174.340 0.164 1 1334 123 123 TYR CA C 60.398 0.164 1 1335 123 123 TYR CB C 34.663 0.164 1 1336 123 123 TYR CD1 C 128.624 0.164 3 1337 123 123 TYR CD2 C 128.467 0.164 3 1338 123 123 TYR N N 119.730 0.121 1 1339 124 124 VAL H H 7.799 0.007 1 1340 124 124 VAL HA H 3.202 0.007 1 1341 124 124 VAL HB H 2.150 0.007 1 1342 124 124 VAL HG1 H 0.872 0.007 2 1343 124 124 VAL HG2 H 1.033 0.007 2 1344 124 124 VAL C C 175.603 0.164 1 1345 124 124 VAL CA C 64.680 0.164 1 1346 124 124 VAL CB C 29.289 0.164 1 1347 124 124 VAL CG1 C 18.710 0.164 2 1348 124 124 VAL CG2 C 18.757 0.164 2 1349 124 124 VAL N N 118.649 0.121 1 1350 125 125 SER H H 7.766 0.007 1 1351 125 125 SER HA H 4.032 0.007 1 1352 125 125 SER HB2 H 3.481 0.007 1 1353 125 125 SER HB3 H 3.481 0.007 1 1354 125 125 SER C C 174.849 0.164 1 1355 125 125 SER CA C 59.002 0.164 1 1356 125 125 SER CB C 59.613 0.164 1 1357 125 125 SER N N 114.475 0.121 1 1358 126 126 HIS H H 8.569 0.007 1 1359 126 126 HIS HA H 4.127 0.007 1 1360 126 126 HIS HB2 H 2.375 0.007 2 1361 126 126 HIS HB3 H 1.957 0.007 2 1362 126 126 HIS HD2 H 7.140 0.007 1 1363 126 126 HIS C C 172.865 0.164 1 1364 126 126 HIS CA C 55.706 0.164 1 1365 126 126 HIS CB C 25.993 0.164 1 1366 126 126 HIS CD2 C 114.487 0.164 1 1367 126 126 HIS N N 119.326 0.121 1 1368 127 127 PHE H H 9.139 0.007 1 1369 127 127 PHE HA H 3.174 0.007 1 1370 127 127 PHE HB2 H 2.298 0.007 2 1371 127 127 PHE HB3 H 2.701 0.007 2 1372 127 127 PHE HD1 H 6.722 0.007 1 1373 127 127 PHE HD2 H 6.722 0.007 1 1374 127 127 PHE C C 173.378 0.164 1 1375 127 127 PHE CA C 60.867 0.164 1 1376 127 127 PHE CB C 36.054 0.164 1 1377 127 127 PHE CD2 C 127.133 0.164 3 1378 127 127 PHE N N 121.044 0.121 1 1379 128 128 ASN H H 7.774 0.007 1 1380 128 128 ASN HA H 4.040 0.007 1 1381 128 128 ASN HB2 H 2.819 0.007 2 1382 128 128 ASN HB3 H 2.516 0.007 2 1383 128 128 ASN HD21 H 6.663 0.007 2 1384 128 128 ASN HD22 H 7.200 0.007 2 1385 128 128 ASN C C 175.230 0.164 1 1386 128 128 ASN CA C 54.300 0.164 1 1387 128 128 ASN CB C 36.171 0.164 1 1388 128 128 ASN N N 114.893 0.121 1 1389 128 128 ASN ND2 N 110.295 0.121 1 1390 129 129 GLU H H 7.577 0.007 1 1391 129 129 GLU HA H 4.040 0.007 1 1392 129 129 GLU HB2 H 2.196 0.007 2 1393 129 129 GLU HB3 H 2.100 0.007 2 1394 129 129 GLU HG2 H 2.457 0.007 2 1395 129 129 GLU HG3 H 2.191 0.007 2 1396 129 129 GLU C C 177.052 0.164 1 1397 129 129 GLU CA C 56.730 0.164 1 1398 129 129 GLU CB C 27.196 0.164 1 1399 129 129 GLU CG C 33.456 0.164 1 1400 129 129 GLU N N 119.804 0.121 1 1401 130 130 TRP H H 8.225 0.007 1 1402 130 130 TRP HA H 4.457 0.007 1 1403 130 130 TRP HB2 H 2.756 0.007 1 1404 130 130 TRP HB3 H 2.756 0.007 1 1405 130 130 TRP HD1 H 6.916 0.007 1 1406 130 130 TRP HE1 H 10.456 0.007 1 1407 130 130 TRP HE3 H 7.425 0.007 1 1408 130 130 TRP HZ2 H 7.297 0.007 1 1409 130 130 TRP C C 174.329 0.164 1 1410 130 130 TRP CA C 54.688 0.164 1 1411 130 130 TRP CB C 26.991 0.164 1 1412 130 130 TRP CD1 C 119.278 0.164 1 1413 130 130 TRP CE3 C 116.204 0.164 1 1414 130 130 TRP CZ2 C 109.726 0.164 1 1415 130 130 TRP N N 120.979 0.121 1 1416 130 130 TRP NE1 N 127.613 0.121 1 1417 131 131 ALA H H 8.081 0.007 1 1418 131 131 ALA HA H 3.936 0.007 1 1419 131 131 ALA HB H 0.815 0.007 1 1420 131 131 ALA C C 172.487 0.164 1 1421 131 131 ALA CA C 48.434 0.164 1 1422 131 131 ALA CB C 16.288 0.164 1 1423 131 131 ALA N N 120.450 0.121 1 1424 132 132 ASP H H 6.772 0.007 1 1425 132 132 ASP HA H 4.208 0.007 1 1426 132 132 ASP HB2 H 2.841 0.007 2 1427 132 132 ASP HB3 H 2.513 0.007 2 1428 132 132 ASP C C 173.804 0.164 1 1429 132 132 ASP CA C 54.181 0.164 1 1430 132 132 ASP CB C 39.321 0.164 1 1431 132 132 ASP N N 117.813 0.121 1 1432 133 133 GLY H H 8.626 0.007 1 1433 133 133 GLY HA2 H 4.370 0.007 2 1434 133 133 GLY HA3 H 3.556 0.007 2 1435 133 133 GLY C C 172.078 0.164 1 1436 133 133 GLY CA C 42.420 0.164 1 1437 133 133 GLY N N 115.052 0.121 1 1438 134 134 LEU H H 8.094 0.007 1 1439 134 134 LEU HA H 4.472 0.007 1 1440 134 134 LEU HB2 H 1.831 0.007 2 1441 134 134 LEU HB3 H 1.185 0.007 2 1442 134 134 LEU HG H 1.500 0.007 1 1443 134 134 LEU HD1 H 0.706 0.007 2 1444 134 134 LEU HD2 H 1.004 0.007 2 1445 134 134 LEU C C 174.079 0.164 1 1446 134 134 LEU CA C 50.964 0.164 1 1447 134 134 LEU CB C 40.370 0.164 1 1448 134 134 LEU CG C 24.280 0.164 1 1449 134 134 LEU CD1 C 23.800 0.164 2 1450 134 134 LEU CD2 C 20.995 0.164 2 1451 134 134 LEU N N 120.063 0.121 1 1452 135 135 ASN H H 8.513 0.007 1 1453 135 135 ASN HA H 4.623 0.007 1 1454 135 135 ASN HB2 H 3.162 0.007 2 1455 135 135 ASN HB3 H 2.545 0.007 2 1456 135 135 ASN HD21 H 6.826 0.007 2 1457 135 135 ASN HD22 H 7.369 0.007 2 1458 135 135 ASN C C 170.527 0.164 1 1459 135 135 ASN CA C 49.002 0.164 1 1460 135 135 ASN CB C 33.560 0.164 1 1461 135 135 ASN N N 119.292 0.121 1 1462 135 135 ASN ND2 N 110.357 0.121 1 1463 136 136 VAL H H 7.648 0.007 1 1464 136 136 VAL HA H 4.606 0.007 1 1465 136 136 VAL HB H 2.060 0.007 1 1466 136 136 VAL HG1 H 0.847 0.007 2 1467 136 136 VAL HG2 H 0.788 0.007 2 1468 136 136 VAL C C 175.420 0.164 1 1469 136 136 VAL CA C 58.382 0.164 1 1470 136 136 VAL CB C 29.247 0.164 1 1471 136 136 VAL CG1 C 19.118 0.164 2 1472 136 136 VAL CG2 C 19.489 0.164 2 1473 136 136 VAL N N 125.412 0.121 1 1474 137 137 ILE H H 9.139 0.007 1 1475 137 137 ILE HA H 4.433 0.007 1 1476 137 137 ILE HB H 1.989 0.007 1 1477 137 137 ILE HG12 H 0.660 0.007 1 1478 137 137 ILE HG13 H 0.660 0.007 1 1479 137 137 ILE HG2 H 0.808 0.007 1 1480 137 137 ILE HD1 H 0.662 0.007 1 1481 137 137 ILE C C 173.906 0.164 1 1482 137 137 ILE CA C 58.978 0.164 1 1483 137 137 ILE CB C 36.196 0.164 1 1484 137 137 ILE CG1 C 23.681 0.164 1 1485 137 137 ILE CG2 C 15.458 0.164 1 1486 137 137 ILE CD1 C 11.977 0.164 1 1487 137 137 ILE N N 121.881 0.121 1 1488 138 138 GLY H H 6.645 0.007 1 1489 138 138 GLY HA2 H 4.295 0.007 2 1490 138 138 GLY HA3 H 4.060 0.007 2 1491 138 138 GLY CA C 43.391 0.164 1 1492 138 138 GLY N N 108.226 0.121 1 1493 139 139 VAL H H 8.092 0.007 1 1494 139 139 VAL HA H 5.357 0.007 1 1495 139 139 VAL HB H 2.077 0.007 1 1496 139 139 VAL HG1 H 1.045 0.007 2 1497 139 139 VAL HG2 H 0.812 0.007 2 1498 139 139 VAL C C 172.327 0.164 1 1499 139 139 VAL CA C 58.267 0.164 1 1500 139 139 VAL CB C 32.743 0.164 1 1501 139 139 VAL CG1 C 21.406 0.164 2 1502 139 139 VAL CG2 C 19.783 0.164 2 1503 139 139 VAL N N 119.408 0.121 1 1504 140 140 ALA H H 9.093 0.007 1 1505 140 140 ALA HA H 4.445 0.007 1 1506 140 140 ALA HB H 1.210 0.007 1 1507 140 140 ALA C C 170.718 0.164 1 1508 140 140 ALA CA C 48.900 0.164 1 1509 140 140 ALA CB C 21.059 0.164 1 1510 140 140 ALA N N 127.415 0.121 1 1511 141 141 ARG H H 7.620 0.007 1 1512 141 141 ARG HA H 2.487 0.007 1 1513 141 141 ARG HB2 H 0.790 0.007 2 1514 141 141 ARG HB3 H 1.246 0.007 2 1515 141 141 ARG HG2 H 1.443 0.007 2 1516 141 141 ARG HG3 H 0.935 0.007 2 1517 141 141 ARG HD2 H 2.986 0.007 2 1518 141 141 ARG HD3 H 2.732 0.007 2 1519 141 141 ARG C C 173.375 0.164 1 1520 141 141 ARG CA C 51.884 0.164 1 1521 141 141 ARG CB C 28.684 0.164 1 1522 141 141 ARG CG C 23.668 0.164 1 1523 141 141 ARG CD C 41.960 0.164 1 1524 141 141 ARG N N 119.287 0.121 1 1525 142 142 ASP H H 9.482 0.007 1 1526 142 142 ASP HA H 3.724 0.007 1 1527 142 142 ASP HB2 H 2.552 0.007 2 1528 142 142 ASP HB3 H 2.758 0.007 2 1529 142 142 ASP C C 169.292 0.164 1 1530 142 142 ASP CA C 53.338 0.164 1 1531 142 142 ASP CB C 36.677 0.164 1 1532 142 142 ASP N N 125.999 0.121 1 1533 143 143 ASP H H 8.108 0.007 1 1534 143 143 ASP HA H 4.306 0.007 1 1535 143 143 ASP HB2 H 3.004 0.007 2 1536 143 143 ASP HB3 H 1.969 0.007 2 1537 143 143 ASP C C 175.686 0.164 1 1538 143 143 ASP CA C 48.905 0.164 1 1539 143 143 ASP CB C 36.312 0.164 1 1540 143 143 ASP N N 119.293 0.121 1 1541 144 144 SER H H 7.642 0.007 1 1542 144 144 SER HA H 3.740 0.007 1 1543 144 144 SER HB2 H 3.905 0.007 2 1544 144 144 SER HB3 H 3.709 0.007 2 1545 144 144 SER C C 172.925 0.164 1 1546 144 144 SER CA C 59.213 0.164 1 1547 144 144 SER CB C 60.806 0.164 1 1548 144 144 SER N N 115.303 0.121 1 1549 145 145 GLU H H 7.771 0.007 1 1550 145 145 GLU HA H 4.306 0.007 1 1551 145 145 GLU HB2 H 1.350 0.007 2 1552 145 145 GLU HB3 H 0.174 0.007 2 1553 145 145 GLU HG2 H 1.740 0.007 2 1554 145 145 GLU HG3 H 1.833 0.007 2 1555 145 145 GLU CA C 52.039 0.164 1 1556 145 145 GLU CB C 26.800 0.164 1 1557 145 145 GLU CG C 34.189 0.164 1 1558 145 145 GLU N N 119.523 0.121 1 1559 146 146 VAL H H 6.352 0.007 1 1560 146 146 VAL HA H 2.941 0.007 1 1561 146 146 VAL HB H 1.681 0.007 1 1562 146 146 VAL HG1 H 0.730 0.007 2 1563 146 146 VAL HG2 H 0.720 0.007 2 1564 146 146 VAL C C 174.591 0.164 1 1565 146 146 VAL CA C 63.932 0.164 1 1566 146 146 VAL CB C 29.047 0.164 1 1567 146 146 VAL CG1 C 18.579 0.164 2 1568 146 146 VAL CG2 C 21.068 0.164 2 1569 146 146 VAL N N 118.683 0.121 1 1570 147 147 ASP H H 8.370 0.007 1 1571 147 147 ASP HA H 4.055 0.007 1 1572 147 147 ASP HB2 H 2.406 0.007 1 1573 147 147 ASP HB3 H 2.406 0.007 1 1574 147 147 ASP C C 174.783 0.164 1 1575 147 147 ASP CA C 54.241 0.164 1 1576 147 147 ASP CB C 37.233 0.164 1 1577 147 147 ASP N N 119.312 0.121 1 1578 148 148 LYS H H 7.040 0.007 1 1579 148 148 LYS HA H 3.937 0.007 1 1580 148 148 LYS HB2 H 1.690 0.007 1 1581 148 148 LYS HB3 H 1.690 0.007 1 1582 148 148 LYS HG2 H 1.374 0.007 2 1583 148 148 LYS HG3 H 1.283 0.007 2 1584 148 148 LYS HD2 H 1.581 0.007 1 1585 148 148 LYS HD3 H 1.581 0.007 1 1586 148 148 LYS HE2 H 2.935 0.007 1 1587 148 148 LYS HE3 H 2.935 0.007 1 1588 148 148 LYS C C 176.384 0.164 1 1589 148 148 LYS CA C 55.706 0.164 1 1590 148 148 LYS CB C 29.511 0.164 1 1591 148 148 LYS CG C 22.195 0.164 1 1592 148 148 LYS CD C 26.559 0.164 1 1593 148 148 LYS CE C 39.521 0.164 1 1594 148 148 LYS N N 119.342 0.121 1 1595 149 149 TRP H H 7.811 0.007 1 1596 149 149 TRP HA H 4.591 0.007 1 1597 149 149 TRP HB2 H 2.915 0.007 2 1598 149 149 TRP HB3 H 3.096 0.007 2 1599 149 149 TRP HD1 H 6.865 0.007 1 1600 149 149 TRP HE1 H 10.349 0.007 1 1601 149 149 TRP HE3 H 7.040 0.007 1 1602 149 149 TRP HZ2 H 6.917 0.007 1 1603 149 149 TRP C C 174.212 0.164 1 1604 149 149 TRP CA C 53.745 0.164 1 1605 149 149 TRP CB C 26.940 0.164 1 1606 149 149 TRP CD1 C 120.591 0.164 1 1607 149 149 TRP CE3 C 115.826 0.164 1 1608 149 149 TRP CZ2 C 110.173 0.164 1 1609 149 149 TRP N N 118.258 0.121 1 1610 149 149 TRP NE1 N 129.120 0.121 1 1611 150 150 SER H H 7.793 0.007 1 1612 150 150 SER HA H 4.234 0.007 1 1613 150 150 SER HB2 H 3.679 0.007 2 1614 150 150 SER HB3 H 3.988 0.007 2 1615 150 150 SER C C 170.189 0.164 1 1616 150 150 SER CA C 56.695 0.164 1 1617 150 150 SER CB C 61.935 0.164 1 1618 150 150 SER N N 109.618 0.121 1 1619 151 151 LYS H H 7.201 0.007 1 1620 151 151 LYS HA H 4.172 0.007 1 1621 151 151 LYS HB2 H 1.785 0.007 2 1622 151 151 LYS HB3 H 1.737 0.007 2 1623 151 151 LYS HG2 H 1.383 0.007 1 1624 151 151 LYS HG3 H 1.383 0.007 1 1625 151 151 LYS HD2 H 1.579 0.007 1 1626 151 151 LYS HD3 H 1.579 0.007 1 1627 151 151 LYS HE2 H 2.906 0.007 1 1628 151 151 LYS HE3 H 2.906 0.007 1 1629 151 151 LYS CA C 55.367 0.164 1 1630 151 151 LYS CB C 31.285 0.164 1 1631 151 151 LYS CG C 22.234 0.164 1 1632 151 151 LYS CD C 26.688 0.164 1 1633 151 151 LYS CE C 39.744 0.164 1 1634 151 151 LYS N N 127.362 0.121 1 stop_ save_