data_18029 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for sf-ALR ; _BMRB_accession_number 18029 _BMRB_flat_file_name bmr18029.str _Entry_type original _Submission_date 2011-10-31 _Accession_date 2011-10-31 _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 Ivano Bertini . . 2 Simone Ciofi-Baffoni . . 3 Angelo Gallo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 503 "13C chemical shifts" 411 "15N chemical shifts" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-12-12 update BMRB 'update entry citation' 2011-11-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Molecular recognition and substrate mimicry drive the electron-transfer process between MIA40 and ALR.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21383138 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Banci Lucia . . 2 Bertini Ivano . . 3 Calderone Vito . . 4 Cefaro Chiara . . 5 Ciofi-Baffoni Simone . . 6 Gallo Angelo . . 7 Kallergi Emmanouela . . 8 Lionaki Eirini . . 9 Pozidis Charalambos . . 10 Tokatlidis Kostas . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 108 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4811 _Page_last 4816 _Year 2011 _Details . loop_ _Keyword 'disulfide relay' Erv1 'MIA40 oxidoreductase' NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name sf-ALR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'sf-ALR, chain 1' $sf-ALR 'sf-ALR, chain 2' $sf-ALR 'FAD, 1' $FAD 'FAD, 2' $FAD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Electron Transport' 'Sulfhydryl Oxidase' stop_ _Database_query_date . _Details 'Homodimer containing 1 FAD molecule per monomer' save_ ######################## # Monomeric polymers # ######################## save_sf-ALR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common sf-ALR _Molecular_mass 14991.9 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Electron Transport' 'Sulfhydryl Oxidase containing FAD' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 129 _Mol_residue_sequence ; GSFTMRTQQKRDTKFREDCP PDREELGRHSWAVLHTLAAY YPDLPTPEQQQDMAQFIHLF SKFYPCEECAEDLRKRLARN HPDTRTRAAFTQWLCHLHNE VNRKLGKPDFDCSKVDERWR DGWKDGSCD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 PHE 4 4 THR 5 5 MET 6 6 ARG 7 7 THR 8 8 GLN 9 9 GLN 10 10 LYS 11 11 ARG 12 12 ASP 13 13 THR 14 14 LYS 15 15 PHE 16 16 ARG 17 17 GLU 18 18 ASP 19 19 CYS 20 20 PRO 21 21 PRO 22 22 ASP 23 23 ARG 24 24 GLU 25 25 GLU 26 26 LEU 27 27 GLY 28 28 ARG 29 29 HIS 30 30 SER 31 31 TRP 32 32 ALA 33 33 VAL 34 34 LEU 35 35 HIS 36 36 THR 37 37 LEU 38 38 ALA 39 39 ALA 40 40 TYR 41 41 TYR 42 42 PRO 43 43 ASP 44 44 LEU 45 45 PRO 46 46 THR 47 47 PRO 48 48 GLU 49 49 GLN 50 50 GLN 51 51 GLN 52 52 ASP 53 53 MET 54 54 ALA 55 55 GLN 56 56 PHE 57 57 ILE 58 58 HIS 59 59 LEU 60 60 PHE 61 61 SER 62 62 LYS 63 63 PHE 64 64 TYR 65 65 PRO 66 66 CYS 67 67 GLU 68 68 GLU 69 69 CYS 70 70 ALA 71 71 GLU 72 72 ASP 73 73 LEU 74 74 ARG 75 75 LYS 76 76 ARG 77 77 LEU 78 78 ALA 79 79 ARG 80 80 ASN 81 81 HIS 82 82 PRO 83 83 ASP 84 84 THR 85 85 ARG 86 86 THR 87 87 ARG 88 88 ALA 89 89 ALA 90 90 PHE 91 91 THR 92 92 GLN 93 93 TRP 94 94 LEU 95 95 CYS 96 96 HIS 97 97 LEU 98 98 HIS 99 99 ASN 100 100 GLU 101 101 VAL 102 102 ASN 103 103 ARG 104 104 LYS 105 105 LEU 106 106 GLY 107 107 LYS 108 108 PRO 109 109 ASP 110 110 PHE 111 111 ASP 112 112 CYS 113 113 SER 114 114 LYS 115 115 VAL 116 116 ASP 117 117 GLU 118 118 ARG 119 119 TRP 120 120 ARG 121 121 ASP 122 122 GLY 123 123 TRP 124 124 LYS 125 125 ASP 126 126 GLY 127 127 SER 128 128 CYS 129 129 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-07 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 26515 sf-ALR 96.90 125 100.00 100.00 2.34e-87 BMRB 26533 sf-ALR 96.90 125 100.00 100.00 2.34e-87 PDB 3MBG "Crystal Structure Of Human Augmenter Of Liver Regeneration (Alr)" 100.00 139 97.67 98.45 1.98e-88 PDB 3O55 "Crystal Structure Of Human Fad-Linked Augmenter Of Liver Regeneration (Alr)" 96.90 125 100.00 100.00 2.34e-87 PDB 3TK0 "Mutation Of Sfalr" 97.67 126 98.41 99.21 8.57e-87 PDB 3U2L "Crystal Structure Of Human Alr Mutant C142s" 89.15 115 99.13 99.13 6.83e-79 PDB 3U2M "Crystal Structure Of Human Alr Mutant C142145S" 89.15 115 98.26 98.26 4.87e-78 PDB 4LDK "Fad-linked Sulfhydryl Oxidase Alr Mutation" 97.67 126 97.62 98.41 1.03e-85 DBJ BAI46852 "growth factor, augmenter of liver regeneration [synthetic construct]" 96.90 205 98.40 98.40 1.62e-85 EMBL CAB87993 "augmenter of liver regeneration [Homo sapiens]" 96.90 204 98.40 98.40 5.19e-85 GB AAA96390 "ERV1 [Homo sapiens]" 96.90 125 98.40 98.40 1.43e-85 GB AAD17328 "hepatopoietin HPO2 [Homo sapiens]" 96.90 125 98.40 98.40 1.43e-85 GB AAD36986 "augmenter of liver regeneration [Homo sapiens]" 96.90 125 98.40 98.40 1.43e-85 GB AAG43494 "truncated augmenter of liver regeneration [Homo sapiens]" 67.44 94 97.70 97.70 3.02e-54 GB AAH02429 "GFER protein [Homo sapiens]" 96.90 125 98.40 98.40 1.43e-85 REF NP_005253 "FAD-linked sulfhydryl oxidase ALR [Homo sapiens]" 96.90 205 98.40 98.40 1.62e-85 REF XP_004057029 "PREDICTED: FAD-linked sulfhydryl oxidase ALR [Gorilla gorilla gorilla]" 96.90 205 97.60 97.60 1.15e-84 REF XP_007980253 "PREDICTED: FAD-linked sulfhydryl oxidase ALR isoform X1 [Chlorocebus sabaeus]" 96.90 205 97.60 97.60 1.34e-84 SP P55789 "RecName: Full=FAD-linked sulfhydryl oxidase ALR; AltName: Full=Augmenter of liver regeneration; Short=hERV1; AltName: Full=Hepa" 96.90 205 98.40 98.40 1.62e-85 stop_ save_ ############# # Ligands # ############# save_FAD _Saveframe_category ligand _Mol_type non-polymer _Name_common "FAD (FLAVIN-ADENINE DINUCLEOTIDE)" _BMRB_code . _PDB_code FAD _Molecular_mass 785.550 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Oct 31 14:00:40 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O5B O5B O . 0 . ? C5B C5B C . 0 . ? C4B C4B C . 0 . ? O4B O4B O . 0 . ? C3B C3B C . 0 . ? O3B O3B O . 0 . ? C2B C2B C . 0 . ? O2B O2B O . 0 . ? C1B C1B C . 0 . ? N9A N9A N . 0 . ? C8A C8A C . 0 . ? N7A N7A N . 0 . ? C5A C5A C . 0 . ? C6A C6A C . 0 . ? N6A N6A N . 0 . ? N1A N1A N . 0 . ? C2A C2A C . 0 . ? N3A N3A N . 0 . ? C4A C4A C . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C4X C4X C . 0 . ? N5 N5 N . 0 . ? C5X C5X 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 . ? HOA2 HOA2 H . 0 . ? H51A H51A H . 0 . ? H52A H52A H . 0 . ? H4B H4B H . 0 . ? H3B H3B H . 0 . ? HO3A HO3A H . 0 . ? H2B H2B H . 0 . ? HO2A HO2A H . 0 . ? H1B H1B H . 0 . ? H8A H8A H . 0 . ? H61A H61A H . 0 . ? H62A H62A H . 0 . ? H2A H2A H . 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 . ? 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 DOUB PA O1A ? ? SING PA O2A ? ? SING PA O5B ? ? SING PA O3P ? ? SING O2A HOA2 ? ? SING O5B C5B ? ? SING C5B C4B ? ? SING C5B H51A ? ? SING C5B H52A ? ? SING C4B O4B ? ? SING C4B C3B ? ? SING C4B H4B ? ? SING O4B C1B ? ? SING C3B O3B ? ? SING C3B C2B ? ? SING C3B H3B ? ? SING O3B HO3A ? ? SING C2B O2B ? ? SING C2B C1B ? ? SING C2B H2B ? ? SING O2B HO2A ? ? SING C1B N9A ? ? SING C1B H1B ? ? SING N9A C8A ? ? SING N9A C4A ? ? DOUB C8A N7A ? ? SING C8A H8A ? ? SING N7A C5A ? ? SING C5A C6A ? ? DOUB C5A C4A ? ? SING C6A N6A ? ? DOUB C6A N1A ? ? SING N6A H61A ? ? SING N6A H62A ? ? SING N1A C2A ? ? DOUB C2A N3A ? ? SING C2A H2A ? ? SING N3A C4A ? ? SING N1 C2 ? ? DOUB N1 C10 ? ? DOUB C2 O2 ? ? SING C2 N3 ? ? SING N3 C4 ? ? SING N3 HN3 ? ? DOUB C4 O4 ? ? SING C4 C4X ? ? DOUB C4X N5 ? ? SING C4X C10 ? ? SING N5 C5X ? ? DOUB C5X C6 ? ? SING C5X 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 ? ? 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 $sf-ALR 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 $sf-ALR 'recombinant technology' . Escherichia coli . 'pET 24a(+)' 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 $sf-ALR 1 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.2 . pH pressure 1 . atm temperature 308 . 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_ _Experiment_label '3D HNCACB' '3D HCCH-TOCSY' 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 'sf-ALR, chain 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 10 10 LYS H H 8.40 0.02 1 2 10 10 LYS HA H 4.25 0.02 1 3 10 10 LYS HB2 H 1.75 0.02 2 4 10 10 LYS HB3 H 1.69 0.02 2 5 10 10 LYS HG2 H 1.32 0.02 2 6 10 10 LYS HG3 H 1.26 0.02 2 7 10 10 LYS CA C 55.6 0.3 1 8 10 10 LYS CB C 32.1 0.3 1 9 10 10 LYS CG C 24.1 0.3 1 10 10 10 LYS CD C 28.5 0.3 1 11 10 10 LYS CE C 41.6 0.3 1 12 10 10 LYS N N 121.7 0.3 1 13 11 11 ARG H H 8.54 0.02 1 14 11 11 ARG HA H 4.31 0.02 1 15 11 11 ARG HB2 H 1.81 0.02 2 16 11 11 ARG HB3 H 1.85 0.02 2 17 11 11 ARG HG2 H 1.66 0.02 2 18 11 11 ARG HG3 H 1.53 0.02 2 19 11 11 ARG HD2 H 3.16 0.02 2 20 11 11 ARG HD3 H 3.10 0.02 2 21 11 11 ARG CA C 55.2 0.3 1 22 11 11 ARG CB C 30.2 0.3 1 23 11 11 ARG CG C 26.5 0.3 1 24 11 11 ARG CD C 42.8 0.3 1 25 11 11 ARG N N 123.3 0.3 1 26 12 12 ASP H H 8.47 0.02 1 27 12 12 ASP HA H 4.59 0.02 1 28 12 12 ASP HB2 H 2.63 0.02 2 29 12 12 ASP HB3 H 2.59 0.02 2 30 12 12 ASP C C 176.1 0.3 1 31 12 12 ASP CA C 53.8 0.3 1 32 12 12 ASP CB C 40.6 0.3 1 33 12 12 ASP N N 121.9 0.3 1 34 13 13 THR H H 7.99 0.02 1 35 13 13 THR HA H 4.23 0.02 1 36 13 13 THR HB H 4.13 0.02 1 37 13 13 THR C C 174.1 0.3 1 38 13 13 THR CA C 61.3 0.3 1 39 13 13 THR CB C 69.3 0.3 1 40 13 13 THR CG2 C 21.1 0.3 1 41 13 13 THR N N 113.8 0.3 1 42 14 14 LYS H H 8.30 0.02 1 43 14 14 LYS HA H 4.25 0.02 1 44 14 14 LYS HB2 H 1.75 0.02 2 45 14 14 LYS HB3 H 1.64 0.02 2 46 14 14 LYS HG2 H 1.35 0.02 2 47 14 14 LYS HG3 H 1.32 0.02 2 48 14 14 LYS C C 176.0 0.3 1 49 14 14 LYS CA C 55.7 0.3 1 50 14 14 LYS CB C 32.3 0.3 1 51 14 14 LYS CG C 24.1 0.3 1 52 14 14 LYS CD C 28.4 0.3 1 53 14 14 LYS CE C 41.6 0.3 1 54 14 14 LYS N N 123.1 0.3 1 55 15 15 PHE H H 8.29 0.02 1 56 15 15 PHE HA H 4.54 0.02 1 57 15 15 PHE HB2 H 3.13 0.02 2 58 15 15 PHE HB3 H 3.07 0.02 2 59 15 15 PHE C C 175.3 0.3 1 60 15 15 PHE CA C 57.7 0.3 1 61 15 15 PHE CB C 39.1 0.3 1 62 15 15 PHE N N 121.3 0.3 1 63 16 16 ARG H H 8.21 0.02 1 64 16 16 ARG HA H 4.31 0.02 1 65 16 16 ARG HB2 H 1.81 0.02 2 66 16 16 ARG HB3 H 1.71 0.02 2 67 16 16 ARG HG2 H 1.66 0.02 2 68 16 16 ARG HG3 H 1.53 0.02 2 69 16 16 ARG HD2 H 3.16 0.02 2 70 16 16 ARG HD3 H 3.09 0.02 2 71 16 16 ARG C C 175.7 0.3 1 72 16 16 ARG CA C 55.5 0.3 1 73 16 16 ARG CB C 30.6 0.3 1 74 16 16 ARG CG C 26.5 0.3 1 75 16 16 ARG CD C 42.8 0.3 1 76 16 16 ARG N N 121.3 0.3 1 77 17 17 GLU H H 8.50 0.02 1 78 17 17 GLU HA H 4.21 0.02 1 79 17 17 GLU HB2 H 2.01 0.02 2 80 17 17 GLU HB3 H 1.85 0.02 2 81 17 17 GLU HG2 H 2.28 0.02 2 82 17 17 GLU HG3 H 2.19 0.02 2 83 17 17 GLU C C 176.0 0.3 1 84 17 17 GLU CA C 56.8 0.3 1 85 17 17 GLU CB C 29.8 0.3 1 86 17 17 GLU CG C 35.8 0.3 1 87 17 17 GLU N N 121.3 0.3 1 88 18 18 ASP H H 8.82 0.02 1 89 18 18 ASP HA H 4.44 0.02 1 90 18 18 ASP HB2 H 2.66 0.02 2 91 18 18 ASP HB3 H 2.63 0.02 2 92 18 18 ASP C C 174.4 0.3 1 93 18 18 ASP CA C 52.6 0.3 1 94 18 18 ASP CB C 38.6 0.3 1 95 18 18 ASP N N 119.7 0.3 1 96 19 19 CYS H H 7.52 0.02 1 97 19 19 CYS HA H 5.01 0.02 1 98 19 19 CYS HB2 H 2.71 0.02 2 99 19 19 CYS HB3 H 2.59 0.02 2 100 19 19 CYS CA C 53.5 0.3 1 101 19 19 CYS CB C 40.6 0.3 1 102 19 19 CYS N N 115.7 0.3 1 103 22 22 ASP H H 8.59 0.02 1 104 22 22 ASP HA H 4.53 0.02 1 105 22 22 ASP HB2 H 2.89 0.02 2 106 22 22 ASP HB3 H 2.33 0.02 2 107 22 22 ASP C C 175.4 0.3 1 108 22 22 ASP CA C 51.8 0.3 1 109 22 22 ASP CB C 39.8 0.3 1 110 22 22 ASP N N 124.4 0.3 1 111 23 23 ARG H H 8.33 0.02 1 112 23 23 ARG HA H 3.87 0.02 1 113 23 23 ARG HB2 H 1.85 0.02 2 114 23 23 ARG HB3 H 1.81 0.02 2 115 23 23 ARG HG2 H 1.52 0.02 2 116 23 23 ARG HG3 H 1.84 0.02 2 117 23 23 ARG HD2 H 3.01 0.02 2 118 23 23 ARG HD3 H 2.93 0.02 2 119 23 23 ARG C C 179.3 0.3 1 120 23 23 ARG CA C 59.4 0.3 1 121 23 23 ARG CB C 30.0 0.3 1 122 23 23 ARG CG C 26.1 0.3 1 123 23 23 ARG CD C 43.5 0.3 1 124 23 23 ARG N N 116.9 0.3 1 125 24 24 GLU H H 8.01 0.02 1 126 24 24 GLU HA H 4.10 0.02 1 127 24 24 GLU HB2 H 2.20 0.02 2 128 24 24 GLU HB3 H 2.42 0.02 2 129 24 24 GLU HG2 H 2.42 0.02 2 130 24 24 GLU HG3 H 2.34 0.02 2 131 24 24 GLU C C 177.5 0.3 1 132 24 24 GLU CA C 60.3 0.3 1 133 24 24 GLU CB C 29.1 0.3 1 134 24 24 GLU CG C 37.6 0.3 1 135 24 24 GLU N N 120.3 0.3 1 136 25 25 GLU H H 8.91 0.02 1 137 25 25 GLU HA H 3.90 0.02 1 138 25 25 GLU HB2 H 2.25 0.02 2 139 25 25 GLU HB3 H 1.95 0.02 2 140 25 25 GLU HG2 H 2.29 0.02 2 141 25 25 GLU HG3 H 2.51 0.02 2 142 25 25 GLU C C 178.9 0.3 1 143 25 25 GLU CA C 58.9 0.3 1 144 25 25 GLU CB C 29.2 0.3 1 145 25 25 GLU CG C 35.6 0.3 1 146 25 25 GLU N N 121.0 0.3 1 147 26 26 LEU H H 9.44 0.02 1 148 26 26 LEU HA H 4.23 0.02 1 149 26 26 LEU HB2 H 1.82 0.02 2 150 26 26 LEU HB3 H 1.41 0.02 2 151 26 26 LEU HG H 1.76 0.02 1 152 26 26 LEU C C 180.2 0.3 1 153 26 26 LEU CA C 57.6 0.3 1 154 26 26 LEU CB C 40.3 0.3 1 155 26 26 LEU CG C 25.7 0.3 1 156 26 26 LEU CD1 C 25.1 0.3 1 157 26 26 LEU CD2 C 21.5 0.3 1 158 26 26 LEU N N 118.2 0.3 1 159 27 27 GLY H H 7.99 0.02 1 160 27 27 GLY HA2 H 4.03 0.02 2 161 27 27 GLY HA3 H 3.97 0.02 2 162 27 27 GLY C C 173.9 0.3 1 163 27 27 GLY CA C 47.7 0.3 1 164 27 27 GLY N N 109.8 0.3 1 165 28 28 ARG H H 8.24 0.02 1 166 28 28 ARG HA H 4.53 0.02 1 167 28 28 ARG HB2 H 1.90 0.02 2 168 28 28 ARG HB3 H 2.01 0.02 2 169 28 28 ARG HG2 H 1.69 0.02 2 170 28 28 ARG HG3 H 1.66 0.02 2 171 28 28 ARG HD2 H 3.35 0.02 2 172 28 28 ARG HD3 H 3.33 0.02 2 173 28 28 ARG C C 181.0 0.3 1 174 28 28 ARG CA C 60.3 0.3 1 175 28 28 ARG CB C 30.5 0.3 1 176 28 28 ARG CG C 28.8 0.3 1 177 28 28 ARG CD C 43.6 0.3 1 178 28 28 ARG N N 121.5 0.3 1 179 29 29 HIS H H 8.52 0.02 1 180 29 29 HIS HA H 4.64 0.02 1 181 29 29 HIS HB2 H 3.33 0.02 2 182 29 29 HIS HB3 H 3.57 0.02 2 183 29 29 HIS C C 177.3 0.3 1 184 29 29 HIS CA C 59.1 0.3 1 185 29 29 HIS CB C 29.8 0.3 1 186 29 29 HIS N N 116.8 0.3 1 187 30 30 SER H H 8.66 0.02 1 188 30 30 SER HA H 4.06 0.02 1 189 30 30 SER HB2 H 3.34 0.02 2 190 30 30 SER HB3 H 3.30 0.02 2 191 30 30 SER CA C 62.8 0.3 1 192 30 30 SER CB C 63.1 0.3 1 193 30 30 SER N N 114.9 0.3 1 194 31 31 TRP H H 9.28 0.02 1 195 31 31 TRP HA H 4.13 0.02 1 196 31 31 TRP HB2 H 2.93 0.02 2 197 31 31 TRP HB3 H 2.87 0.02 2 198 31 31 TRP C C 177.2 0.3 1 199 31 31 TRP CA C 59.3 0.3 1 200 31 31 TRP CB C 28.7 0.3 1 201 31 31 TRP N N 121.2 0.3 1 202 32 32 ALA H H 7.65 0.02 1 203 32 32 ALA HA H 3.77 0.02 1 204 32 32 ALA C C 180.5 0.3 1 205 32 32 ALA CA C 54.4 0.3 1 206 32 32 ALA CB C 16.0 0.3 1 207 32 32 ALA N N 118.6 0.3 1 208 33 33 VAL H H 7.88 0.02 1 209 33 33 VAL HA H 3.32 0.02 1 210 33 33 VAL HB H 2.20 0.02 1 211 33 33 VAL C C 176.8 0.3 1 212 33 33 VAL CA C 67.1 0.3 1 213 33 33 VAL CB C 31.4 0.3 1 214 33 33 VAL CG1 C 24.0 0.3 1 215 33 33 VAL CG2 C 20.6 0.3 1 216 33 33 VAL N N 119.0 0.3 1 217 34 34 LEU H H 8.42 0.02 1 218 34 34 LEU HA H 3.60 0.02 1 219 34 34 LEU HB2 H 1.26 0.02 2 220 34 34 LEU HB3 H 0.83 0.02 2 221 34 34 LEU HG H 1.27 0.02 1 222 34 34 LEU C C 178.0 0.3 1 223 34 34 LEU CA C 58.2 0.3 1 224 34 34 LEU CB C 40.9 0.3 1 225 34 34 LEU CG C 25.5 0.3 1 226 34 34 LEU CD1 C 23.3 0.3 1 227 34 34 LEU CD2 C 20.5 0.3 1 228 34 34 LEU N N 117.9 0.3 1 229 35 35 HIS H H 8.66 0.02 1 230 35 35 HIS HA H 3.59 0.02 1 231 35 35 HIS HB2 H 1.47 0.02 2 232 35 35 HIS HB3 H 1.44 0.02 2 233 35 35 HIS C C 178.7 0.3 1 234 35 35 HIS CA C 58.9 0.3 1 235 35 35 HIS CB C 24.1 0.3 1 236 35 35 HIS N N 113.2 0.3 1 237 36 36 THR H H 7.60 0.02 1 238 36 36 THR HA H 4.09 0.02 1 239 36 36 THR HB H 4.04 0.02 1 240 36 36 THR CA C 66.7 0.3 1 241 36 36 THR CB C 68.0 0.3 1 242 36 36 THR CG2 C 22.5 0.3 1 243 36 36 THR N N 118.1 0.3 1 244 37 37 LEU H H 8.43 0.02 1 245 37 37 LEU HA H 3.66 0.02 1 246 37 37 LEU HB2 H 1.05 0.02 2 247 37 37 LEU HB3 H 1.72 0.02 2 248 37 37 LEU HG H 1.67 0.02 1 249 37 37 LEU C C 180.1 0.3 1 250 37 37 LEU CA C 59.2 0.3 1 251 37 37 LEU CB C 40.0 0.3 1 252 37 37 LEU CG C 28.5 0.3 1 253 37 37 LEU CD1 C 24.0 0.3 1 254 37 37 LEU CD2 C 23.5 0.3 1 255 37 37 LEU N N 122.1 0.3 1 256 38 38 ALA H H 7.64 0.02 1 257 38 38 ALA HA H 3.86 0.02 1 258 38 38 ALA C C 176.8 0.3 1 259 38 38 ALA CA C 54.4 0.3 1 260 38 38 ALA CB C 18.6 0.3 1 261 38 38 ALA N N 117.5 0.3 1 262 39 39 ALA H H 7.54 0.02 1 263 39 39 ALA HA H 3.63 0.02 1 264 39 39 ALA C C 178.6 0.3 1 265 39 39 ALA CA C 54.1 0.3 1 266 39 39 ALA CB C 18.8 0.3 1 267 39 39 ALA N N 116.6 0.3 1 268 40 40 TYR H H 7.03 0.02 1 269 40 40 TYR HA H 4.28 0.02 1 270 40 40 TYR HB2 H 3.35 0.02 2 271 40 40 TYR HB3 H 2.36 0.02 2 272 40 40 TYR C C 173.3 0.3 1 273 40 40 TYR CA C 58.0 0.3 1 274 40 40 TYR CB C 38.8 0.3 1 275 40 40 TYR N N 112.6 0.3 1 276 41 41 TYR H H 7.30 0.02 1 277 41 41 TYR HA H 4.74 0.02 1 278 41 41 TYR HB2 H 3.10 0.02 2 279 41 41 TYR HB3 H 3.06 0.02 2 280 41 41 TYR C C 172.5 0.3 1 281 41 41 TYR CA C 55.1 0.3 1 282 41 41 TYR CB C 39.7 0.3 1 283 41 41 TYR N N 127.1 0.3 1 284 43 43 ASP H H 8.09 0.02 1 285 43 43 ASP HA H 4.45 0.02 1 286 43 43 ASP HB2 H 2.61 0.02 2 287 43 43 ASP HB3 H 2.44 0.02 2 288 43 43 ASP C C 177.2 0.3 1 289 43 43 ASP CA C 58.0 0.3 1 290 43 43 ASP CB C 40.4 0.3 1 291 43 43 ASP N N 119.8 0.3 1 292 44 44 LEU H H 8.01 0.02 1 293 44 44 LEU HA H 4.98 0.02 1 294 44 44 LEU HB2 H 1.48 0.02 2 295 44 44 LEU HB3 H 1.44 0.02 2 296 44 44 LEU HG H 1.36 0.02 1 297 44 44 LEU C C 173.3 0.3 1 298 44 44 LEU CA C 50.5 0.3 1 299 44 44 LEU CB C 41.0 0.3 1 300 44 44 LEU CG C 25.8 0.3 1 301 44 44 LEU CD1 C 24.5 0.3 1 302 44 44 LEU CD2 C 23.4 0.3 1 303 44 44 LEU N N 118.0 0.3 1 304 46 46 THR H H 9.05 0.02 1 305 46 46 THR HA H 4.52 0.02 1 306 46 46 THR HB H 4.72 0.02 1 307 46 46 THR C C 173.9 0.3 1 308 46 46 THR CA C 59.9 0.3 1 309 46 46 THR CB C 67.6 0.3 1 310 46 46 THR CG2 C 21.4 0.3 1 311 46 46 THR N N 114.7 0.3 1 312 48 48 GLU H H 8.34 0.02 1 313 48 48 GLU HA H 3.88 0.02 1 314 48 48 GLU HB2 H 1.94 0.02 2 315 48 48 GLU HB3 H 1.81 0.02 2 316 48 48 GLU HG2 H 2.21 0.02 2 317 48 48 GLU HG3 H 2.14 0.02 2 318 48 48 GLU C C 178.1 0.3 1 319 48 48 GLU CA C 59.6 0.3 1 320 48 48 GLU CB C 28.4 0.3 1 321 48 48 GLU CG C 36.3 0.3 1 322 48 48 GLU N N 117.2 0.3 1 323 49 49 GLN H H 7.77 0.02 1 324 49 49 GLN HA H 4.22 0.02 1 325 49 49 GLN HB2 H 1.71 0.02 2 326 49 49 GLN HB3 H 1.73 0.02 2 327 49 49 GLN HG2 H 2.50 0.02 2 328 49 49 GLN HG3 H 2.46 0.02 2 329 49 49 GLN C C 178.2 0.3 1 330 49 49 GLN CA C 59.3 0.3 1 331 49 49 GLN CB C 28.6 0.3 1 332 49 49 GLN CG C 34.6 0.3 1 333 49 49 GLN N N 119.3 0.3 1 334 50 50 GLN H H 8.29 0.02 1 335 50 50 GLN HA H 4.14 0.02 1 336 50 50 GLN HB2 H 2.05 0.02 2 337 50 50 GLN HB3 H 1.95 0.02 2 338 50 50 GLN HG2 H 2.29 0.02 2 339 50 50 GLN HG3 H 2.21 0.02 2 340 50 50 GLN C C 180.3 0.3 1 341 50 50 GLN CA C 58.3 0.3 1 342 50 50 GLN CB C 28.2 0.3 1 343 50 50 GLN CG C 35.3 0.3 1 344 50 50 GLN N N 117.5 0.3 1 345 51 51 GLN H H 7.88 0.02 1 346 51 51 GLN HA H 4.02 0.02 1 347 51 51 GLN HB2 H 2.11 0.02 2 348 51 51 GLN HB3 H 2.07 0.02 2 349 51 51 GLN HG2 H 2.37 0.02 2 350 51 51 GLN HG3 H 2.35 0.02 2 351 51 51 GLN C C 178.4 0.3 1 352 51 51 GLN CA C 57.9 0.3 1 353 51 51 GLN CB C 27.9 0.3 1 354 51 51 GLN CG C 33.2 0.3 1 355 51 51 GLN N N 120.3 0.3 1 356 52 52 ASP H H 8.93 0.02 1 357 52 52 ASP HA H 4.47 0.02 1 358 52 52 ASP HB2 H 3.08 0.02 2 359 52 52 ASP HB3 H 2.63 0.02 2 360 52 52 ASP C C 178.2 0.3 1 361 52 52 ASP CA C 56.8 0.3 1 362 52 52 ASP CB C 39.7 0.3 1 363 52 52 ASP N N 122.6 0.3 1 364 53 53 MET H H 8.72 0.02 1 365 53 53 MET HA H 4.38 0.02 1 366 53 53 MET HB2 H 1.41 0.02 2 367 53 53 MET HB3 H 1.33 0.02 2 368 53 53 MET HG2 H 1.69 0.02 2 369 53 53 MET HG3 H 1.75 0.02 2 370 53 53 MET C C 177.2 0.3 1 371 53 53 MET CA C 56.3 0.3 1 372 53 53 MET CB C 29.2 0.3 1 373 53 53 MET CG C 32.3 0.3 1 374 53 53 MET N N 119.3 0.3 1 375 54 54 ALA H H 7.27 0.02 1 376 54 54 ALA HA H 3.47 0.02 1 377 54 54 ALA C C 179.0 0.3 1 378 54 54 ALA CA C 55.0 0.3 1 379 54 54 ALA CB C 16.6 0.3 1 380 54 54 ALA N N 121.1 0.3 1 381 55 55 GLN H H 8.27 0.02 1 382 55 55 GLN HA H 4.28 0.02 1 383 55 55 GLN HB2 H 2.16 0.02 2 384 55 55 GLN HB3 H 2.25 0.02 2 385 55 55 GLN HG2 H 2.42 0.02 2 386 55 55 GLN HG3 H 2.38 0.02 2 387 55 55 GLN C C 177.5 0.3 1 388 55 55 GLN CA C 58.2 0.3 1 389 55 55 GLN CB C 27.2 0.3 1 390 55 55 GLN CG C 32.5 0.3 1 391 55 55 GLN N N 117.9 0.3 1 392 56 56 PHE H H 8.86 0.02 1 393 56 56 PHE HA H 4.07 0.02 1 394 56 56 PHE HB2 H 3.59 0.02 2 395 56 56 PHE HB3 H 3.20 0.02 2 396 56 56 PHE C C 176.2 0.3 1 397 56 56 PHE CA C 62.6 0.3 1 398 56 56 PHE CB C 38.3 0.3 1 399 56 56 PHE N N 121.6 0.3 1 400 57 57 ILE H H 7.68 0.02 1 401 57 57 ILE HA H 3.56 0.02 1 402 57 57 ILE HB H 2.05 0.02 1 403 57 57 ILE HG12 H 1.91 0.02 2 404 57 57 ILE HG13 H 1.33 0.02 2 405 57 57 ILE C C 177.8 0.3 1 406 57 57 ILE CA C 61.4 0.3 1 407 57 57 ILE CB C 34.8 0.3 1 408 57 57 ILE CG1 C 26.6 0.3 1 409 57 57 ILE CG2 C 17.0 0.3 1 410 57 57 ILE CD1 C 8.6 0.3 1 411 57 57 ILE N N 117.4 0.3 1 412 58 58 HIS H H 8.04 0.02 1 413 58 58 HIS HA H 4.09 0.02 1 414 58 58 HIS HB2 H 3.13 0.02 2 415 58 58 HIS HB3 H 3.00 0.02 2 416 58 58 HIS C C 180.0 0.3 1 417 58 58 HIS CA C 60.2 0.3 1 418 58 58 HIS CB C 29.8 0.3 1 419 58 58 HIS N N 119.2 0.3 1 420 59 59 LEU H H 9.37 0.02 1 421 59 59 LEU HA H 3.74 0.02 1 422 59 59 LEU HB2 H 1.32 0.02 2 423 59 59 LEU HB3 H 1.29 0.02 2 424 59 59 LEU HG H 1.10 0.02 1 425 59 59 LEU C C 178.4 0.3 1 426 59 59 LEU CA C 57.9 0.3 1 427 59 59 LEU CB C 42.5 0.3 1 428 59 59 LEU CG C 25.5 0.3 1 429 59 59 LEU CD1 C 22.0 0.3 1 430 59 59 LEU CD2 C 21.4 0.3 1 431 59 59 LEU N N 121.6 0.3 1 432 60 60 PHE H H 8.58 0.02 1 433 60 60 PHE HA H 3.47 0.02 1 434 60 60 PHE HB2 H 3.10 0.02 2 435 60 60 PHE HB3 H 2.76 0.02 2 436 60 60 PHE C C 177.0 0.3 1 437 60 60 PHE CA C 61.8 0.3 1 438 60 60 PHE CB C 38.1 0.3 1 439 60 60 PHE N N 120.6 0.3 1 440 61 61 SER H H 7.89 0.02 1 441 61 61 SER HA H 3.80 0.02 1 442 61 61 SER HB2 H 3.77 0.02 2 443 61 61 SER HB3 H 3.75 0.02 2 444 61 61 SER C C 173.5 0.3 1 445 61 61 SER CA C 61.3 0.3 1 446 61 61 SER CB C 62.8 0.3 1 447 61 61 SER N N 111.7 0.3 1 448 62 62 LYS H H 7.27 0.02 1 449 62 62 LYS HA H 3.81 0.02 1 450 62 62 LYS HB2 H 1.24 0.02 2 451 62 62 LYS HB3 H 1.09 0.02 2 452 62 62 LYS HG2 H 0.91 0.02 2 453 62 62 LYS HG3 H 0.88 0.02 2 454 62 62 LYS HD2 H 1.23 0.02 2 455 62 62 LYS HD3 H 1.21 0.02 2 456 62 62 LYS HE2 H 2.57 0.02 2 457 62 62 LYS HE3 H 2.61 0.02 2 458 62 62 LYS C C 177.5 0.3 1 459 62 62 LYS CA C 58.0 0.3 1 460 62 62 LYS CB C 31.9 0.3 1 461 62 62 LYS CG C 24.6 0.3 1 462 62 62 LYS CD C 29.0 0.3 1 463 62 62 LYS CE C 41.1 0.3 1 464 62 62 LYS N N 119.9 0.3 1 465 63 63 PHE H H 6.85 0.02 1 466 63 63 PHE HA H 4.58 0.02 1 467 63 63 PHE HB2 H 3.12 0.02 2 468 63 63 PHE HB3 H 3.04 0.02 2 469 63 63 PHE C C 174.4 0.3 1 470 63 63 PHE CA C 57.0 0.3 1 471 63 63 PHE CB C 40.3 0.3 1 472 63 63 PHE N N 113.9 0.3 1 473 64 64 TYR H H 7.16 0.02 1 474 64 64 TYR HA H 3.70 0.02 1 475 64 64 TYR HB2 H 2.34 0.02 2 476 64 64 TYR HB3 H 2.21 0.02 2 477 64 64 TYR C C 175.9 0.3 1 478 64 64 TYR CA C 56.5 0.3 1 479 64 64 TYR CB C 36.6 0.3 1 480 64 64 TYR N N 123.1 0.3 1 481 68 68 GLU H H 9.59 0.02 1 482 68 68 GLU C C 178.3 0.3 1 483 68 68 GLU CA C 58.7 0.3 1 484 68 68 GLU CB C 27.9 0.3 1 485 68 68 GLU N N 120.0 0.3 1 486 69 69 CYS H H 7.91 0.02 1 487 69 69 CYS C C 175.8 0.3 1 488 69 69 CYS CA C 60.2 0.3 1 489 69 69 CYS CB C 34.4 0.3 1 490 69 69 CYS N N 113.8 0.3 1 491 70 70 ALA H H 8.79 0.02 1 492 70 70 ALA HA H 3.90 0.02 1 493 70 70 ALA C C 178.6 0.3 1 494 70 70 ALA CA C 54.8 0.3 1 495 70 70 ALA CB C 17.7 0.3 1 496 70 70 ALA N N 123.5 0.3 1 497 71 71 GLU H H 8.39 0.02 1 498 71 71 GLU HA H 4.21 0.02 1 499 71 71 GLU HB2 H 1.98 0.02 1 500 71 71 GLU C C 178.5 0.3 1 501 71 71 GLU CA C 59.1 0.3 1 502 71 71 GLU CB C 28.7 0.3 1 503 71 71 GLU CG C 34.6 0.3 1 504 71 71 GLU N N 118.5 0.3 1 505 74 74 ARG H H 8.82 0.02 1 506 74 74 ARG HA H 3.81 0.02 1 507 74 74 ARG HB2 H 1.79 0.02 2 508 74 74 ARG HB3 H 1.76 0.02 2 509 74 74 ARG HG2 H 1.92 0.02 2 510 74 74 ARG HG3 H 1.95 0.02 2 511 74 74 ARG C C 179.7 0.3 1 512 74 74 ARG CA C 60.6 0.3 1 513 74 74 ARG CB C 29.6 0.3 1 514 74 74 ARG CG C 27.5 0.3 1 515 74 74 ARG CD C 43.4 0.3 1 516 74 74 ARG N N 117.8 0.3 1 517 75 75 LYS H H 7.94 0.02 1 518 75 75 LYS HA H 4.01 0.02 1 519 75 75 LYS HB2 H 2.02 0.02 2 520 75 75 LYS HB3 H 1.87 0.02 2 521 75 75 LYS HG2 H 1.63 0.02 2 522 75 75 LYS HG3 H 1.37 0.02 2 523 75 75 LYS HD2 H 1.95 0.02 2 524 75 75 LYS HD3 H 1.81 0.02 2 525 75 75 LYS HE2 H 2.91 0.02 2 526 75 75 LYS HE3 H 2.96 0.02 2 527 75 75 LYS C C 179.5 0.3 1 528 75 75 LYS CA C 59.3 0.3 1 529 75 75 LYS CB C 31.5 0.3 1 530 75 75 LYS CG C 24.9 0.3 1 531 75 75 LYS CD C 28.7 0.3 1 532 75 75 LYS CE C 41.6 0.3 1 533 75 75 LYS N N 119.8 0.3 1 534 76 76 ARG H H 8.16 0.02 1 535 76 76 ARG HA H 4.01 0.02 1 536 76 76 ARG HB2 H 1.86 0.02 2 537 76 76 ARG HB3 H 1.93 0.02 2 538 76 76 ARG HG2 H 1.37 0.02 2 539 76 76 ARG HG3 H 1.63 0.02 2 540 76 76 ARG HD2 H 2.91 0.02 2 541 76 76 ARG HD3 H 2.95 0.02 2 542 76 76 ARG C C 179.4 0.3 1 543 76 76 ARG CA C 59.5 0.3 1 544 76 76 ARG CB C 29.0 0.3 1 545 76 76 ARG CG C 24.9 0.3 1 546 76 76 ARG CD C 41.5 0.3 1 547 76 76 ARG N N 120.2 0.3 1 548 77 77 LEU H H 8.71 0.02 1 549 77 77 LEU HA H 4.34 0.02 1 550 77 77 LEU HB2 H 1.91 0.02 2 551 77 77 LEU HB3 H 1.40 0.02 2 552 77 77 LEU HG H 2.00 0.02 1 553 77 77 LEU C C 178.1 0.3 1 554 77 77 LEU CA C 55.9 0.3 1 555 77 77 LEU CB C 41.2 0.3 1 556 77 77 LEU CG C 26.0 0.3 1 557 77 77 LEU CD1 C 25.9 0.3 1 558 77 77 LEU CD2 C 23.1 0.3 1 559 77 77 LEU N N 118.5 0.3 1 560 78 78 ALA H H 7.46 0.02 1 561 78 78 ALA HA H 4.15 0.02 1 562 78 78 ALA C C 178.6 0.3 1 563 78 78 ALA CA C 53.6 0.3 1 564 78 78 ALA CB C 17.5 0.3 1 565 78 78 ALA N N 118.8 0.3 1 566 79 79 ARG H H 7.21 0.02 1 567 79 79 ARG HA H 4.41 0.02 1 568 79 79 ARG HB2 H 1.86 0.02 2 569 79 79 ARG HB3 H 1.82 0.02 2 570 79 79 ARG HG2 H 1.56 0.02 2 571 79 79 ARG HG3 H 1.52 0.02 2 572 79 79 ARG HD2 H 3.16 0.02 2 573 79 79 ARG HD3 H 3.09 0.02 2 574 79 79 ARG C C 175.4 0.3 1 575 79 79 ARG CA C 55.5 0.3 1 576 79 79 ARG CB C 30.7 0.3 1 577 79 79 ARG CG C 26.5 0.3 1 578 79 79 ARG CD C 42.8 0.3 1 579 79 79 ARG N N 114.1 0.3 1 580 80 80 ASN H H 7.98 0.02 1 581 80 80 ASN HA H 4.87 0.02 1 582 80 80 ASN HB2 H 3.02 0.02 2 583 80 80 ASN HB3 H 2.65 0.02 2 584 80 80 ASN C C 172.3 0.3 1 585 80 80 ASN CA C 51.6 0.3 1 586 80 80 ASN CB C 37.9 0.3 1 587 80 80 ASN N N 120.8 0.3 1 588 81 81 HIS H H 8.13 0.02 1 589 81 81 HIS HA H 4.72 0.02 1 590 81 81 HIS HB2 H 2.94 0.02 1 591 81 81 HIS C C 173.1 0.3 1 592 81 81 HIS CA C 53.9 0.3 1 593 81 81 HIS CB C 28.7 0.3 1 594 81 81 HIS N N 121.4 0.3 1 595 84 84 THR H H 7.45 0.02 1 596 84 84 THR HA H 3.83 0.02 1 597 84 84 THR HB H 4.20 0.02 1 598 84 84 THR C C 176.2 0.3 1 599 84 84 THR CA C 58.9 0.3 1 600 84 84 THR CB C 66.4 0.3 1 601 84 84 THR CG2 C 21.1 0.3 1 602 84 84 THR N N 108.8 0.3 1 603 85 85 ARG H H 7.65 0.02 1 604 85 85 ARG HA H 3.69 0.02 1 605 85 85 ARG HB2 H 1.79 0.02 2 606 85 85 ARG HB3 H 1.76 0.02 2 607 85 85 ARG HG2 H 1.50 0.02 2 608 85 85 ARG HG3 H 1.58 0.02 2 609 85 85 ARG HD2 H 3.21 0.02 2 610 85 85 ARG HD3 H 3.16 0.02 2 611 85 85 ARG C C 174.9 0.3 1 612 85 85 ARG CA C 60.0 0.3 1 613 85 85 ARG CB C 31.1 0.3 1 614 85 85 ARG CG C 26.5 0.3 1 615 85 85 ARG CD C 42.9 0.3 1 616 85 85 ARG N N 120.4 0.3 1 617 86 86 THR H H 6.93 0.02 1 618 86 86 THR HA H 4.47 0.02 1 619 86 86 THR HB H 4.89 0.02 1 620 86 86 THR C C 174.6 0.3 1 621 86 86 THR CA C 58.4 0.3 1 622 86 86 THR CB C 74.5 0.3 1 623 86 86 THR CG2 C 22.5 0.3 1 624 86 86 THR N N 99.5 0.3 1 625 87 87 ARG H H 7.70 0.02 1 626 87 87 ARG HA H 4.22 0.02 1 627 87 87 ARG HB2 H 1.80 0.02 2 628 87 87 ARG HB3 H 1.86 0.02 2 629 87 87 ARG HG2 H 1.56 0.02 2 630 87 87 ARG HG3 H 1.54 0.02 2 631 87 87 ARG HD2 H 3.16 0.02 2 632 87 87 ARG HD3 H 3.09 0.02 2 633 87 87 ARG C C 178.8 0.3 1 634 87 87 ARG CA C 61.2 0.3 1 635 87 87 ARG CB C 30.5 0.3 1 636 87 87 ARG CG C 26.5 0.3 1 637 87 87 ARG CD C 42.9 0.3 1 638 87 87 ARG N N 122.4 0.3 1 639 88 88 ALA H H 9.28 0.02 1 640 88 88 ALA HA H 3.89 0.02 1 641 88 88 ALA C C 178.7 0.3 1 642 88 88 ALA CA C 55.5 0.3 1 643 88 88 ALA CB C 17.4 0.3 1 644 88 88 ALA N N 123.9 0.3 1 645 89 89 ALA H H 8.24 0.02 1 646 89 89 ALA HA H 4.09 0.02 1 647 89 89 ALA C C 180.9 0.3 1 648 89 89 ALA CA C 54.2 0.3 1 649 89 89 ALA CB C 17.7 0.3 1 650 89 89 ALA N N 118.7 0.3 1 651 90 90 PHE H H 8.83 0.02 1 652 90 90 PHE HA H 5.16 0.02 1 653 90 90 PHE HB2 H 3.41 0.02 2 654 90 90 PHE HB3 H 2.80 0.02 2 655 90 90 PHE C C 178.0 0.3 1 656 90 90 PHE CA C 59.5 0.3 1 657 90 90 PHE CB C 40.0 0.3 1 658 90 90 PHE N N 120.8 0.3 1 659 91 91 THR H H 9.06 0.02 1 660 91 91 THR HA H 3.75 0.02 1 661 91 91 THR HB H 3.89 0.02 1 662 91 91 THR C C 179.7 0.3 1 663 91 91 THR CA C 64.0 0.3 1 664 91 91 THR CB C 69.1 0.3 1 665 91 91 THR CG2 C 23.2 0.3 1 666 91 91 THR N N 109.3 0.3 1 667 92 92 GLN H H 7.56 0.02 1 668 92 92 GLN HA H 3.86 0.02 1 669 92 92 GLN HB2 H 2.19 0.02 2 670 92 92 GLN HB3 H 2.16 0.02 2 671 92 92 GLN HG2 H 2.56 0.02 2 672 92 92 GLN HG3 H 2.36 0.02 2 673 92 92 GLN C C 176.4 0.3 1 674 92 92 GLN CA C 58.6 0.3 1 675 92 92 GLN CB C 27.8 0.3 1 676 92 92 GLN CG C 33.9 0.3 1 677 92 92 GLN N N 120.8 0.3 1 678 93 93 TRP H H 8.91 0.02 1 679 93 93 TRP HA H 4.11 0.02 1 680 93 93 TRP HB2 H 3.80 0.02 2 681 93 93 TRP HB3 H 3.72 0.02 2 682 93 93 TRP C C 178.6 0.3 1 683 93 93 TRP CA C 62.6 0.3 1 684 93 93 TRP CB C 28.8 0.3 1 685 93 93 TRP N N 122.7 0.3 1 686 94 94 LEU H H 8.78 0.02 1 687 94 94 LEU HA H 3.37 0.02 1 688 94 94 LEU HB2 H 1.42 0.02 2 689 94 94 LEU HB3 H 1.39 0.02 2 690 94 94 LEU HG H 0.73 0.02 1 691 94 94 LEU C C 178.3 0.3 1 692 94 94 LEU CA C 56.5 0.3 1 693 94 94 LEU CB C 41.2 0.3 1 694 94 94 LEU CG C 26.5 0.3 1 695 94 94 LEU CD1 C 25.1 0.3 1 696 94 94 LEU CD2 C 23.9 0.3 1 697 94 94 LEU N N 119.6 0.3 1 698 95 95 CYS H H 7.64 0.02 1 699 95 95 CYS HA H 4.83 0.02 1 700 95 95 CYS HB2 H 3.52 0.02 2 701 95 95 CYS HB3 H 3.15 0.02 2 702 95 95 CYS C C 177.4 0.3 1 703 95 95 CYS CA C 58.8 0.3 1 704 95 95 CYS CB C 43.6 0.3 1 705 95 95 CYS N N 119.6 0.3 1 706 96 96 HIS H H 8.81 0.02 1 707 96 96 HIS HA H 4.41 0.02 1 708 96 96 HIS HB2 H 3.08 0.02 2 709 96 96 HIS HB3 H 3.05 0.02 2 710 96 96 HIS C C 178.2 0.3 1 711 96 96 HIS CA C 59.7 0.3 1 712 96 96 HIS CB C 28.6 0.3 1 713 96 96 HIS N N 122.7 0.3 1 714 97 97 LEU H H 7.94 0.02 1 715 97 97 LEU HA H 3.73 0.02 1 716 97 97 LEU HB2 H 1.83 0.02 2 717 97 97 LEU HB3 H 1.81 0.02 2 718 97 97 LEU HG H 1.24 0.02 1 719 97 97 LEU C C 178.0 0.3 1 720 97 97 LEU CA C 57.7 0.3 1 721 97 97 LEU CB C 40.3 0.3 1 722 97 97 LEU CG C 26.5 0.3 1 723 97 97 LEU CD1 C 24.4 0.3 1 724 97 97 LEU CD2 C 22.6 0.3 1 725 97 97 LEU N N 122.3 0.3 1 726 98 98 HIS H H 8.14 0.02 1 727 98 98 HIS HA H 3.51 0.02 1 728 98 98 HIS HB2 H 3.00 0.02 2 729 98 98 HIS HB3 H 1.87 0.02 2 730 98 98 HIS C C 177.6 0.3 1 731 98 98 HIS CA C 56.2 0.3 1 732 98 98 HIS CB C 26.5 0.3 1 733 98 98 HIS N N 117.7 0.3 1 734 99 99 ASN H H 8.34 0.02 1 735 99 99 ASN HA H 4.76 0.02 1 736 99 99 ASN HB2 H 3.05 0.02 2 737 99 99 ASN HB3 H 2.81 0.02 2 738 99 99 ASN C C 177.4 0.3 1 739 99 99 ASN CA C 54.7 0.3 1 740 99 99 ASN CB C 36.5 0.3 1 741 99 99 ASN N N 119.3 0.3 1 742 100 100 GLU H H 8.08 0.02 1 743 100 100 GLU HA H 3.88 0.02 1 744 100 100 GLU HB2 H 2.06 0.02 2 745 100 100 GLU HB3 H 1.96 0.02 2 746 100 100 GLU HG2 H 2.16 0.02 2 747 100 100 GLU HG3 H 2.20 0.02 2 748 100 100 GLU C C 179.7 0.3 1 749 100 100 GLU CA C 60.2 0.3 1 750 100 100 GLU CB C 28.5 0.3 1 751 100 100 GLU CG C 35.6 0.3 1 752 100 100 GLU N N 122.4 0.3 1 753 101 101 VAL H H 7.30 0.02 1 754 101 101 VAL HA H 3.29 0.02 1 755 101 101 VAL HB H 1.77 0.02 1 756 101 101 VAL C C 176.9 0.3 1 757 101 101 VAL CA C 66.1 0.3 1 758 101 101 VAL CB C 30.1 0.3 1 759 101 101 VAL CG1 C 20.9 0.3 1 760 101 101 VAL CG2 C 20.5 0.3 1 761 101 101 VAL N N 120.6 0.3 1 762 102 102 ASN H H 8.65 0.02 1 763 102 102 ASN HA H 3.99 0.02 1 764 102 102 ASN HB2 H 2.58 0.02 2 765 102 102 ASN HB3 H 3.04 0.02 2 766 102 102 ASN C C 177.3 0.3 1 767 102 102 ASN CA C 56.3 0.3 1 768 102 102 ASN CB C 36.0 0.3 1 769 102 102 ASN N N 118.8 0.3 1 770 103 103 ARG H H 8.53 0.02 1 771 103 103 ARG HA H 3.96 0.02 1 772 103 103 ARG HB2 H 1.79 0.02 2 773 103 103 ARG HB3 H 1.85 0.02 2 774 103 103 ARG HG2 H 1.84 0.02 2 775 103 103 ARG HG3 H 1.63 0.02 2 776 103 103 ARG HD2 H 3.00 0.02 2 777 103 103 ARG HD3 H 2.94 0.02 2 778 103 103 ARG C C 180.1 0.3 1 779 103 103 ARG CA C 59.1 0.3 1 780 103 103 ARG CB C 29.3 0.3 1 781 103 103 ARG CG C 26.6 0.3 1 782 103 103 ARG CD C 43.3 0.3 1 783 103 103 ARG N N 119.7 0.3 1 784 104 104 LYS H H 7.57 0.02 1 785 104 104 LYS HA H 3.98 0.02 1 786 104 104 LYS HB2 H 2.01 0.02 2 787 104 104 LYS HB3 H 1.86 0.02 2 788 104 104 LYS HG2 H 1.31 0.02 2 789 104 104 LYS HG3 H 1.46 0.02 2 790 104 104 LYS HD2 H 1.66 0.02 2 791 104 104 LYS HD3 H 1.59 0.02 2 792 104 104 LYS HE2 H 2.85 0.02 2 793 104 104 LYS HE3 H 2.78 0.02 2 794 104 104 LYS C C 177.5 0.3 1 795 104 104 LYS CA C 58.6 0.3 1 796 104 104 LYS CB C 31.7 0.3 1 797 104 104 LYS CG C 24.1 0.3 1 798 104 104 LYS CD C 28.5 0.3 1 799 104 104 LYS CE C 41.7 0.3 1 800 104 104 LYS N N 121.7 0.3 1 801 105 105 LEU H H 7.54 0.02 1 802 105 105 LEU HA H 4.35 0.02 1 803 105 105 LEU HB2 H 1.61 0.02 2 804 105 105 LEU HB3 H 1.73 0.02 2 805 105 105 LEU HG H 1.77 0.02 1 806 105 105 LEU C C 176.8 0.3 1 807 105 105 LEU CA C 53.8 0.3 1 808 105 105 LEU CB C 41.5 0.3 1 809 105 105 LEU CG C 25.5 0.3 1 810 105 105 LEU CD1 C 20.9 0.3 1 811 105 105 LEU CD2 C 21.5 0.3 1 812 105 105 LEU N N 116.0 0.3 1 813 106 106 GLY H H 7.88 0.02 1 814 106 106 GLY HA2 H 3.98 0.02 2 815 106 106 GLY HA3 H 3.75 0.02 2 816 106 106 GLY C C 174.4 0.3 1 817 106 106 GLY CA C 45.7 0.3 1 818 106 106 GLY N N 109.0 0.3 1 819 107 107 LYS H H 8.42 0.02 1 820 107 107 LYS HA H 4.48 0.02 1 821 107 107 LYS C C 173.3 0.3 1 822 107 107 LYS CA C 53.7 0.3 1 823 107 107 LYS CB C 32.2 0.3 1 824 107 107 LYS N N 121.9 0.3 1 825 109 109 ASP H H 8.05 0.02 1 826 109 109 ASP HA H 4.19 0.02 1 827 109 109 ASP HB2 H 2.25 0.02 2 828 109 109 ASP HB3 H 2.20 0.02 2 829 109 109 ASP C C 176.3 0.3 1 830 109 109 ASP CA C 54.1 0.3 1 831 109 109 ASP CB C 40.1 0.3 1 832 109 109 ASP N N 119.5 0.3 1 833 110 110 PHE H H 9.33 0.02 1 834 110 110 PHE HA H 3.85 0.02 1 835 110 110 PHE HB2 H 2.71 0.02 2 836 110 110 PHE HB3 H 2.73 0.02 2 837 110 110 PHE C C 174.7 0.3 1 838 110 110 PHE CA C 56.3 0.3 1 839 110 110 PHE CB C 40.5 0.3 1 840 110 110 PHE N N 127.2 0.3 1 841 111 111 ASP H H 7.32 0.02 1 842 111 111 ASP HA H 4.17 0.02 1 843 111 111 ASP HB2 H 2.19 0.02 2 844 111 111 ASP HB3 H 2.30 0.02 2 845 111 111 ASP C C 175.6 0.3 1 846 111 111 ASP CA C 52.3 0.3 1 847 111 111 ASP CB C 39.1 0.3 1 848 111 111 ASP N N 125.3 0.3 1 849 112 112 CYS H H 8.39 0.02 1 850 112 112 CYS HA H 4.51 0.02 1 851 112 112 CYS HB2 H 3.25 0.02 2 852 112 112 CYS HB3 H 2.72 0.02 2 853 112 112 CYS C C 177.0 0.3 1 854 112 112 CYS CA C 54.9 0.3 1 855 112 112 CYS CB C 36.8 0.3 1 856 112 112 CYS N N 124.7 0.3 1 857 113 113 SER H H 8.73 0.02 1 858 113 113 SER HA H 4.40 0.02 1 859 113 113 SER HB2 H 3.94 0.02 2 860 113 113 SER HB3 H 3.87 0.02 2 861 113 113 SER C C 176.2 0.3 1 862 113 113 SER CA C 60.9 0.3 1 863 113 113 SER CB C 62.0 0.3 1 864 113 113 SER N N 118.6 0.3 1 865 114 114 LYS H H 8.25 0.02 1 866 114 114 LYS HA H 4.63 0.02 1 867 114 114 LYS HB2 H 2.13 0.02 2 868 114 114 LYS HB3 H 2.17 0.02 2 869 114 114 LYS HG2 H 1.21 0.02 2 870 114 114 LYS HG3 H 1.17 0.02 2 871 114 114 LYS HD2 H 1.50 0.02 2 872 114 114 LYS HD3 H 1.45 0.02 2 873 114 114 LYS HE2 H 2.85 0.02 2 874 114 114 LYS HE3 H 2.78 0.02 2 875 114 114 LYS C C 177.5 0.3 1 876 114 114 LYS CA C 54.7 0.3 1 877 114 114 LYS CB C 31.4 0.3 1 878 114 114 LYS CG C 24.2 0.3 1 879 114 114 LYS CD C 28.1 0.3 1 880 114 114 LYS CE C 41.7 0.3 1 881 114 114 LYS N N 120.5 0.3 1 882 115 115 VAL H H 7.43 0.02 1 883 115 115 VAL HA H 3.86 0.02 1 884 115 115 VAL HB H 2.39 0.02 1 885 115 115 VAL C C 177.8 0.3 1 886 115 115 VAL CA C 66.4 0.3 1 887 115 115 VAL CB C 31.7 0.3 1 888 115 115 VAL CG1 C 21.7 0.3 1 889 115 115 VAL CG2 C 21.3 0.3 1 890 115 115 VAL N N 117.5 0.3 1 891 116 116 ASP H H 8.81 0.02 1 892 116 116 ASP HA H 4.54 0.02 1 893 116 116 ASP HB2 H 2.67 0.02 2 894 116 116 ASP HB3 H 2.65 0.02 2 895 116 116 ASP C C 178.5 0.3 1 896 116 116 ASP CA C 56.7 0.3 1 897 116 116 ASP CB C 38.6 0.3 1 898 116 116 ASP N N 123.9 0.3 1 899 117 117 GLU H H 7.71 0.02 1 900 117 117 GLU HA H 3.37 0.02 1 901 117 117 GLU HB2 H 1.70 0.02 2 902 117 117 GLU HB3 H 1.53 0.02 2 903 117 117 GLU HG2 H 2.23 0.02 2 904 117 117 GLU HG3 H 2.14 0.02 2 905 117 117 GLU C C 176.7 0.3 1 906 117 117 GLU CA C 59.5 0.3 1 907 117 117 GLU CB C 30.4 0.3 1 908 117 117 GLU CG C 37.7 0.3 1 909 117 117 GLU N N 124.7 0.3 1 910 118 118 ARG H H 7.16 0.02 1 911 118 118 ARG HA H 4.41 0.02 1 912 118 118 ARG HB2 H 1.82 0.02 2 913 118 118 ARG HB3 H 1.86 0.02 2 914 118 118 ARG HG2 H 1.66 0.02 2 915 118 118 ARG HG3 H 1.52 0.02 2 916 118 118 ARG HD2 H 3.09 0.02 2 917 118 118 ARG HD3 H 3.16 0.02 2 918 118 118 ARG C C 176.7 0.3 1 919 118 118 ARG CA C 56.2 0.3 1 920 118 118 ARG CB C 30.2 0.3 1 921 118 118 ARG CG C 26.4 0.3 1 922 118 118 ARG CD C 42.8 0.3 1 923 118 118 ARG N N 113.7 0.3 1 924 119 119 TRP H H 7.25 0.02 1 925 119 119 TRP HA H 4.98 0.02 1 926 119 119 TRP HB2 H 3.58 0.02 2 927 119 119 TRP HB3 H 3.33 0.02 2 928 119 119 TRP C C 174.3 0.3 1 929 119 119 TRP CA C 55.5 0.3 1 930 119 119 TRP CB C 30.6 0.3 1 931 119 119 TRP N N 110.1 0.3 1 932 120 120 ARG H H 7.65 0.02 1 933 120 120 ARG HA H 4.55 0.02 1 934 120 120 ARG HB2 H 1.79 0.02 2 935 120 120 ARG HB3 H 1.83 0.02 2 936 120 120 ARG HG2 H 1.68 0.02 2 937 120 120 ARG HG3 H 1.66 0.02 2 938 120 120 ARG HD2 H 2.94 0.02 2 939 120 120 ARG HD3 H 2.92 0.02 2 940 120 120 ARG C C 175.0 0.3 1 941 120 120 ARG CA C 59.2 0.3 1 942 120 120 ARG CB C 33.7 0.3 1 943 120 120 ARG CG C 28.8 0.3 1 944 120 120 ARG CD C 41.6 0.3 1 945 120 120 ARG N N 118.8 0.3 1 946 121 121 ASP H H 8.60 0.02 1 947 121 121 ASP HA H 4.44 0.02 1 948 121 121 ASP HB2 H 2.21 0.02 2 949 121 121 ASP HB3 H 2.74 0.02 2 950 121 121 ASP C C 176.7 0.3 1 951 121 121 ASP CA C 56.2 0.3 1 952 121 121 ASP CB C 42.4 0.3 1 953 121 121 ASP N N 117.6 0.3 1 954 122 122 GLY H H 7.41 0.02 1 955 122 122 GLY HA2 H 4.24 0.02 2 956 122 122 GLY HA3 H 3.19 0.02 2 957 122 122 GLY C C 172.4 0.3 1 958 122 122 GLY CA C 43.3 0.3 1 959 122 122 GLY N N 108.8 0.3 1 960 123 123 TRP H H 5.91 0.02 1 961 123 123 TRP HA H 4.80 0.02 1 962 123 123 TRP HB2 H 3.57 0.02 2 963 123 123 TRP HB3 H 3.34 0.02 2 964 123 123 TRP C C 179.3 0.3 1 965 123 123 TRP CA C 55.8 0.3 1 966 123 123 TRP CB C 30.2 0.3 1 967 123 123 TRP N N 118.2 0.3 1 968 124 124 LYS H H 9.52 0.02 1 969 124 124 LYS HA H 4.08 0.02 1 970 124 124 LYS HB2 H 1.87 0.02 2 971 124 124 LYS HB3 H 1.78 0.02 2 972 124 124 LYS HG2 H 1.45 0.02 2 973 124 124 LYS HG3 H 1.48 0.02 2 974 124 124 LYS HD2 H 1.61 0.02 2 975 124 124 LYS HD3 H 1.66 0.02 2 976 124 124 LYS HE2 H 2.91 0.02 2 977 124 124 LYS HE3 H 2.97 0.02 2 978 124 124 LYS C C 176.2 0.3 1 979 124 124 LYS CA C 58.1 0.3 1 980 124 124 LYS CB C 31.6 0.3 1 981 124 124 LYS CG C 25.0 0.3 1 982 124 124 LYS CD C 28.5 0.3 1 983 124 124 LYS CE C 41.6 0.3 1 984 124 124 LYS N N 124.5 0.3 1 985 125 125 ASP H H 7.81 0.02 1 986 125 125 ASP HA H 4.38 0.02 1 987 125 125 ASP HB2 H 2.98 0.02 2 988 125 125 ASP HB3 H 2.54 0.02 2 989 125 125 ASP C C 177.4 0.3 1 990 125 125 ASP CA C 53.3 0.3 1 991 125 125 ASP CB C 39.1 0.3 1 992 125 125 ASP N N 116.9 0.3 1 993 126 126 GLY H H 8.19 0.02 1 994 126 126 GLY HA2 H 4.12 0.02 2 995 126 126 GLY HA3 H 3.98 0.02 2 996 126 126 GLY C C 176.6 0.3 1 997 126 126 GLY CA C 45.7 0.3 1 998 126 126 GLY N N 108.5 0.3 1 999 127 127 SER H H 8.29 0.02 1 1000 127 127 SER HA H 4.05 0.02 1 1001 127 127 SER HB2 H 3.94 0.02 2 1002 127 127 SER HB3 H 3.86 0.02 2 1003 127 127 SER CA C 60.7 0.3 1 1004 127 127 SER CB C 62.3 0.3 1 1005 127 127 SER N N 114.9 0.3 1 1006 128 128 CYS H H 9.17 0.02 1 1007 128 128 CYS HA H 4.94 0.02 1 1008 128 128 CYS HB2 H 3.46 0.02 2 1009 128 128 CYS HB3 H 3.08 0.02 2 1010 128 128 CYS C C 174.1 0.3 1 1011 128 128 CYS CA C 54.7 0.3 1 1012 128 128 CYS CB C 39.7 0.3 1 1013 128 128 CYS N N 119.2 0.3 1 1014 129 129 ASP H H 7.67 0.02 1 1015 129 129 ASP HA H 4.34 0.02 1 1016 129 129 ASP HB2 H 2.69 0.02 2 1017 129 129 ASP HB3 H 2.60 0.02 2 1018 129 129 ASP C C 180.9 0.3 1 1019 129 129 ASP CA C 56.3 0.3 1 1020 129 129 ASP CB C 41.1 0.3 1 1021 129 129 ASP N N 127.2 0.3 1 stop_ save_