data_18375 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of staphyloxanthin biosynthesis protein ; _BMRB_accession_number 18375 _BMRB_flat_file_name bmr18375.str _Entry_type original _Submission_date 2012-04-03 _Accession_date 2012-04-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; CSGID target number: IDP00632 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Yongbo . . 2 Winsor James . . 3 Anderson Wayne . . 4 Radhakrishnan Ishwar . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 577 "13C chemical shifts" 433 "15N chemical shifts" 119 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-05-01 original author . stop_ _Original_release_date 2012-05-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of a putative S. aureus enzyme involved in the biosynthesis of staphyloxanthin' _Citation_status 'in preparation' _Citation_type 'BMRB only' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Yongbo . . 2 Winsor James . . 3 Anderson Wayne . . 4 Radhakrishnan Ishwar . . 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 staphyloxanthin_protein _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'staphyloxanthin biosynthesis protein' $staphyloxanthin_protein 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_staphyloxanthin_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 11722.638 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; GSSISHSGNLYTAGQCTWYV YDKVGGEIGSTWGNANNWAA AAQGAGFTVNHTPSKGAILQ SSEGPFGHVAYVESVNSDGS VTISEMNYSGGPFSVSSRTI SASEAGNYNYIHI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 SER 4 4 ILE 5 5 SER 6 6 HIS 7 7 SER 8 8 GLY 9 9 ASN 10 10 LEU 11 11 TYR 12 12 THR 13 13 ALA 14 14 GLY 15 15 GLN 16 16 CYS 17 17 THR 18 18 TRP 19 19 TYR 20 20 VAL 21 21 TYR 22 22 ASP 23 23 LYS 24 24 VAL 25 25 GLY 26 26 GLY 27 27 GLU 28 28 ILE 29 29 GLY 30 30 SER 31 31 THR 32 32 TRP 33 33 GLY 34 34 ASN 35 35 ALA 36 36 ASN 37 37 ASN 38 38 TRP 39 39 ALA 40 40 ALA 41 41 ALA 42 42 ALA 43 43 GLN 44 44 GLY 45 45 ALA 46 46 GLY 47 47 PHE 48 48 THR 49 49 VAL 50 50 ASN 51 51 HIS 52 52 THR 53 53 PRO 54 54 SER 55 55 LYS 56 56 GLY 57 57 ALA 58 58 ILE 59 59 LEU 60 60 GLN 61 61 SER 62 62 SER 63 63 GLU 64 64 GLY 65 65 PRO 66 66 PHE 67 67 GLY 68 68 HIS 69 69 VAL 70 70 ALA 71 71 TYR 72 72 VAL 73 73 GLU 74 74 SER 75 75 VAL 76 76 ASN 77 77 SER 78 78 ASP 79 79 GLY 80 80 SER 81 81 VAL 82 82 THR 83 83 ILE 84 84 SER 85 85 GLU 86 86 MET 87 87 ASN 88 88 TYR 89 89 SER 90 90 GLY 91 91 GLY 92 92 PRO 93 93 PHE 94 94 SER 95 95 VAL 96 96 SER 97 97 SER 98 98 ARG 99 99 THR 100 100 ILE 101 101 SER 102 102 ALA 103 103 SER 104 104 GLU 105 105 ALA 106 106 GLY 107 107 ASN 108 108 TYR 109 109 ASN 110 110 TYR 111 111 ILE 112 112 HIS 113 113 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 PDB 2LRJ "Nmr Solution Structure Of Staphyloxanthin Biosynthesis Protein" 100.00 113 100.00 100.00 3.70e-73 DBJ BAB43396 "SA2097 [Staphylococcus aureus subsp. aureus N315]" 99.12 166 100.00 100.00 1.81e-73 DBJ BAB96087 "ssaA [Staphylococcus aureus subsp. aureus MW2]" 99.12 166 100.00 100.00 1.81e-73 DBJ BAD16609 "similar to secretory antigen precursor SsaA [Staphylococcus aureus subsp. aureus Mu50]" 99.12 166 100.00 100.00 1.81e-73 DBJ BAF68475 "secretory antigen precursor SsaA [Staphylococcus aureus subsp. aureus str. Newman]" 99.12 166 100.00 100.00 1.81e-73 DBJ BAF79171 "hypothetical protein SAHV_2288 [Staphylococcus aureus subsp. aureus Mu3]" 99.12 166 100.00 100.00 1.81e-73 EMBL CAG41369 "putative exported protein [Staphylococcus aureus subsp. aureus MRSA252]" 99.12 163 100.00 100.00 1.68e-73 EMBL CAG44005 "putative exported protein [Staphylococcus aureus subsp. aureus MSSA476]" 99.12 166 100.00 100.00 1.81e-73 EMBL CAI81865 "exported secretory antigen precursor [Staphylococcus aureus RF122]" 99.12 166 100.00 100.00 1.81e-73 EMBL CAQ50734 "N-acetylmuramoyl-L-alanine amidase Sle1 [Staphylococcus aureus subsp. aureus ST398]" 99.12 166 100.00 100.00 1.81e-73 EMBL CBI50299 "putative exported protein [Staphylococcus aureus subsp. aureus TW20]" 99.12 166 100.00 100.00 1.56e-73 GB AAW38515 "staphyloxanthin biosynthesis protein, putative [Staphylococcus aureus subsp. aureus COL]" 99.12 166 100.00 100.00 1.54e-73 GB ABD20377 "secretory antigen precursor SsaA [Staphylococcus aureus subsp. aureus USA300_FPR3757]" 99.12 166 100.00 100.00 1.81e-73 GB ABD31588 "secretory antigen precursor SsaA, putative [Staphylococcus aureus subsp. aureus NCTC 8325]" 99.12 166 100.00 100.00 1.81e-73 GB ABQ50107 "CHAP domain containing protein [Staphylococcus aureus subsp. aureus JH9]" 99.12 166 100.00 100.00 1.81e-73 GB ABR53195 "CHAP domain containing protein [Staphylococcus aureus subsp. aureus JH1]" 99.12 166 100.00 100.00 1.81e-73 PIR C90029 "hypothetical protein SA2097 [imported] - Staphylococcus aureus (strain N315)" 99.12 166 100.00 100.00 1.81e-73 REF WP_000733941 "hypothetical protein [Staphylococcus aureus]" 99.12 166 100.00 100.00 1.90e-73 REF WP_000737696 "MULTISPECIES: hypothetical protein [Staphylococcus]" 99.12 168 97.32 99.11 1.65e-71 REF WP_000737697 "hypothetical protein [Staphylococcus aureus]" 99.12 166 100.00 100.00 1.65e-73 REF WP_000737698 "hypothetical protein [Staphylococcus aureus]" 99.12 163 100.00 100.00 2.47e-73 REF WP_000737699 "hypothetical protein [Staphylococcus aureus]" 99.12 166 100.00 100.00 1.81e-73 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $staphyloxanthin_protein Firmicutes 1280 Bacteria . Staphylococcus aureus 'subsp. aureus COL' 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 $staphyloxanthin_protein 'recombinant technology' . Escherichia coli . 'pET 15b' 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 'sodium chloride' 137 mM 'natural abundance' beta-mercaptoethanol 5 mM 'natural abundance' 'potassium phosphate' 2 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' $staphyloxanthin_protein 0.7 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 137 mM 'natural abundance' beta-mercaptoethanol 5 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'potassium phosphate' 2 mM 'natural abundance' D2O 100 % 'natural abundance' $staphyloxanthin_protein 0.7 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA_CNS _Saveframe_category software _Name ARIA_CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . Goddard . . 'Linge, O'Donoghue and Nilges' . . 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 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' 0.137 . M pH 6.8 0.1 pH pressure 1 . atm temperature 298 0.1 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.137 . M pH 6.8 0.1 pH pressure 1 . atm temperature 298 0.1 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 CBCA(CO)NH' '3D C(CO)NH' '3D HNCACB' 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 'staphyloxanthin biosynthesis protein' _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 SER HA H 4.51 . 1 2 3 3 SER HB2 H 3.86 . 1 3 3 3 SER HB3 H 3.86 . 1 4 3 3 SER C C 174.46 . 1 5 3 3 SER CA C 59.40 . 1 6 3 3 SER CB C 64.82 . 1 7 4 4 ILE H H 8.18 . 1 8 4 4 ILE HA H 4.21 . 1 9 4 4 ILE HB H 1.83 . 1 10 4 4 ILE HG12 H 1.39 . 1 11 4 4 ILE HG13 H 1.39 . 1 12 4 4 ILE HG2 H 1.13 . 1 13 4 4 ILE HD1 H 0.82 . 1 14 4 4 ILE C C 176.04 . 1 15 4 4 ILE CA C 62.18 . 1 16 4 4 ILE CB C 39.93 . 1 17 4 4 ILE CG1 C 28.13 . 1 18 4 4 ILE CG2 C 18.50 . 1 19 4 4 ILE CD1 C 14.06 . 1 20 4 4 ILE N N 121.89 . 1 21 5 5 SER H H 8.27 . 1 22 5 5 SER C C 174.29 . 1 23 5 5 SER CA C 59.14 . 1 24 5 5 SER CB C 64.93 . 1 25 5 5 SER N N 119.23 . 1 26 6 6 HIS HA H 4.65 . 1 27 6 6 HIS HB2 H 3.17 . 1 28 6 6 HIS HB3 H 3.17 . 1 29 6 6 HIS HD2 H 7.10 . 1 30 6 6 HIS HE1 H 8.01 . 1 31 6 6 HIS CA C 57.24 . 1 32 6 6 HIS CB C 31.15 . 1 33 6 6 HIS CD2 C 121.08 . 1 34 6 6 HIS CE1 C 138.83 . 1 35 7 7 SER H H 8.36 . 1 36 7 7 SER HA H 4.43 . 1 37 7 7 SER HB2 H 3.85 . 1 38 7 7 SER HB3 H 3.85 . 1 39 7 7 SER C C 174.89 . 1 40 7 7 SER CA C 59.75 . 1 41 7 7 SER CB C 64.89 . 1 42 7 7 SER N N 117.26 . 1 43 8 8 GLY H H 8.50 . 1 44 8 8 GLY HA2 H 3.91 . 2 45 8 8 GLY HA3 H 3.99 . 2 46 8 8 GLY C C 173.34 . 1 47 8 8 GLY CA C 45.92 . 1 48 8 8 GLY N N 110.14 . 1 49 9 9 ASN H H 8.28 . 1 50 9 9 ASN HA H 3.43 . 1 51 9 9 ASN HB2 H 3.20 . 2 52 9 9 ASN HB3 H 2.46 . 2 53 9 9 ASN HD21 H 6.14 . 2 54 9 9 ASN HD22 H 6.99 . 2 55 9 9 ASN C C 175.46 . 1 56 9 9 ASN CA C 53.40 . 1 57 9 9 ASN CB C 38.78 . 1 58 9 9 ASN N N 118.84 . 1 59 9 9 ASN ND2 N 109.49 . 1 60 10 10 LEU H H 6.85 . 1 61 10 10 LEU HA H 4.25 . 1 62 10 10 LEU HB2 H 1.45 . 2 63 10 10 LEU HB3 H 1.24 . 2 64 10 10 LEU HG H 1.35 . 1 65 10 10 LEU HD1 H 0.65 . 1 66 10 10 LEU HD2 H 0.64 . 1 67 10 10 LEU C C 177.32 . 1 68 10 10 LEU CA C 55.08 . 1 69 10 10 LEU CB C 42.11 . 1 70 10 10 LEU CG C 27.55 . 1 71 10 10 LEU CD1 C 25.95 . 2 72 10 10 LEU CD2 C 23.03 . 2 73 10 10 LEU N N 125.56 . 1 74 11 11 TYR H H 7.68 . 1 75 11 11 TYR HA H 4.35 . 1 76 11 11 TYR HB2 H 3.50 . 2 77 11 11 TYR HB3 H 2.94 . 2 78 11 11 TYR HD1 H 7.21 . 1 79 11 11 TYR HD2 H 7.21 . 1 80 11 11 TYR HE1 H 6.40 . 1 81 11 11 TYR HE2 H 6.40 . 1 82 11 11 TYR C C 174.80 . 1 83 11 11 TYR CA C 60.20 . 1 84 11 11 TYR CB C 38.52 . 1 85 11 11 TYR N N 120.92 . 1 86 12 12 THR H H 8.32 . 1 87 12 12 THR HA H 3.68 . 1 88 12 12 THR HB H 3.66 . 1 89 12 12 THR HG2 H 1.09 . 1 90 12 12 THR C C 173.18 . 1 91 12 12 THR CA C 65.31 . 1 92 12 12 THR CB C 70.08 . 1 93 12 12 THR CG2 C 22.79 . 1 94 12 12 THR N N 118.32 . 1 95 13 13 ALA H H 8.15 . 1 96 13 13 ALA HA H 3.69 . 1 97 13 13 ALA HB H 0.84 . 1 98 13 13 ALA CA C 53.70 . 1 99 13 13 ALA N N 129.54 . 1 100 14 14 GLY H H 4.99 . 1 101 14 14 GLY HA2 H 2.24 . 2 102 14 14 GLY HA3 H 2.19 . 2 103 14 14 GLY C C 173.31 . 1 104 14 14 GLY CA C 44.15 . 1 105 14 14 GLY N N 109.41 . 1 106 15 15 GLN H H 7.17 . 1 107 15 15 GLN HA H 4.41 . 1 108 15 15 GLN HB2 H 2.42 . 2 109 15 15 GLN HB3 H 2.22 . 2 110 15 15 GLN HG2 H 2.19 . 2 111 15 15 GLN HG3 H 2.04 . 2 112 15 15 GLN HE21 H 6.83 . 2 113 15 15 GLN HE22 H 7.75 . 2 114 15 15 GLN C C 176.31 . 1 115 15 15 GLN CA C 55.57 . 1 116 15 15 GLN CB C 31.18 . 1 117 15 15 GLN CG C 35.41 . 1 118 15 15 GLN N N 115.72 . 1 119 15 15 GLN NE2 N 113.57 . 1 120 16 16 CYS H H 9.30 . 1 121 16 16 CYS HA H 4.59 . 1 122 16 16 CYS HB2 H 3.85 . 2 123 16 16 CYS HB3 H 3.47 . 2 124 16 16 CYS C C 176.73 . 1 125 16 16 CYS CA C 61.05 . 1 126 16 16 CYS CB C 28.60 . 1 127 16 16 CYS N N 118.02 . 1 128 17 17 THR H H 7.30 . 1 129 17 17 THR HA H 3.18 . 1 130 17 17 THR HB H 3.81 . 1 131 17 17 THR HG2 H 0.94 . 1 132 17 17 THR C C 174.26 . 1 133 17 17 THR CA C 62.80 . 1 134 17 17 THR CB C 69.00 . 1 135 17 17 THR CG2 C 23.74 . 1 136 17 17 THR N N 113.91 . 1 137 18 18 TRP H H 6.64 . 1 138 18 18 TRP HA H 4.38 . 1 139 18 18 TRP HB2 H 3.44 . 2 140 18 18 TRP HB3 H 3.05 . 2 141 18 18 TRP HD1 H 7.35 . 1 142 18 18 TRP HE1 H 10.68 . 1 143 18 18 TRP HE3 H 7.68 . 1 144 18 18 TRP HZ2 H 7.71 . 1 145 18 18 TRP HZ3 H 7.23 . 1 146 18 18 TRP HH2 H 7.54 . 1 147 18 18 TRP C C 177.91 . 1 148 18 18 TRP CA C 61.60 . 1 149 18 18 TRP CB C 31.32 . 1 150 18 18 TRP CD1 C 132.04 . 1 151 18 18 TRP CE3 C 119.44 . 1 152 18 18 TRP CZ2 C 117.24 . 1 153 18 18 TRP CZ3 C 123.42 . 1 154 18 18 TRP CH2 C 126.19 . 1 155 18 18 TRP N N 123.65 . 1 156 18 18 TRP NE1 N 133.68 . 1 157 19 19 TYR H H 7.68 . 1 158 19 19 TYR HA H 4.12 . 1 159 19 19 TYR HB2 H 3.95 . 2 160 19 19 TYR HB3 H 2.76 . 2 161 19 19 TYR HD1 H 7.26 . 1 162 19 19 TYR HD2 H 7.26 . 1 163 19 19 TYR HE1 H 6.64 . 1 164 19 19 TYR HE2 H 6.64 . 1 165 19 19 TYR C C 177.17 . 1 166 19 19 TYR CA C 61.37 . 1 167 19 19 TYR CB C 42.11 . 1 168 19 19 TYR CD1 C 134.50 . 1 169 19 19 TYR CD2 C 134.50 . 1 170 19 19 TYR N N 115.66 . 1 171 20 20 VAL H H 7.45 . 1 172 20 20 VAL HA H 3.03 . 1 173 20 20 VAL HB H 2.02 . 1 174 20 20 VAL HG1 H 1.09 . 1 175 20 20 VAL HG2 H 1.00 . 1 176 20 20 VAL C C 176.41 . 1 177 20 20 VAL CA C 68.36 . 1 178 20 20 VAL CB C 32.21 . 1 179 20 20 VAL CG1 C 25.77 . 1 180 20 20 VAL CG2 C 25.77 . 1 181 20 20 VAL N N 116.74 . 1 182 21 21 TYR H H 8.37 . 1 183 21 21 TYR HA H 3.56 . 1 184 21 21 TYR HB2 H 3.05 . 2 185 21 21 TYR HB3 H 2.90 . 2 186 21 21 TYR HD1 H 6.82 . 1 187 21 21 TYR HD2 H 6.82 . 1 188 21 21 TYR HE1 H 6.40 . 1 189 21 21 TYR HE2 H 6.40 . 1 190 21 21 TYR C C 176.49 . 1 191 21 21 TYR CA C 63.99 . 1 192 21 21 TYR CB C 38.97 . 1 193 21 21 TYR CD1 C 134.37 . 1 194 21 21 TYR CD2 C 134.37 . 1 195 21 21 TYR CE1 C 118.60 . 1 196 21 21 TYR CE2 C 118.60 . 1 197 21 21 TYR N N 118.55 . 1 198 22 22 ASP H H 6.88 . 1 199 22 22 ASP HA H 4.26 . 1 200 22 22 ASP HB2 H 2.30 . 2 201 22 22 ASP HB3 H 2.10 . 2 202 22 22 ASP C C 179.69 . 1 203 22 22 ASP CA C 58.01 . 1 204 22 22 ASP CB C 41.77 . 1 205 22 22 ASP N N 115.76 . 1 206 23 23 LYS H H 7.82 . 1 207 23 23 LYS HA H 3.61 . 1 208 23 23 LYS HB2 H 1.14 . 2 209 23 23 LYS HB3 H 0.59 . 2 210 23 23 LYS HG2 H 0.44 . 2 211 23 23 LYS HG3 H -0.01 . 2 212 23 23 LYS HD2 H 1.11 . 1 213 23 23 LYS HD3 H 1.11 . 1 214 23 23 LYS HE2 H 2.31 . 2 215 23 23 LYS HE3 H 2.01 . 2 216 23 23 LYS C C 178.36 . 1 217 23 23 LYS CA C 57.99 . 1 218 23 23 LYS CB C 31.35 . 1 219 23 23 LYS CG C 24.15 . 1 220 23 23 LYS CD C 27.38 . 1 221 23 23 LYS CE C 42.57 . 1 222 23 23 LYS N N 121.79 . 1 223 24 24 VAL H H 7.59 . 1 224 24 24 VAL HA H 4.39 . 1 225 24 24 VAL HB H 2.48 . 1 226 24 24 VAL HG1 H 0.96 . 1 227 24 24 VAL HG2 H 0.80 . 1 228 24 24 VAL C C 176.84 . 1 229 24 24 VAL CA C 61.43 . 1 230 24 24 VAL CB C 31.69 . 1 231 24 24 VAL CG1 C 22.11 . 2 232 24 24 VAL CG2 C 20.31 . 2 233 24 24 VAL N N 108.79 . 1 234 25 25 GLY H H 7.68 . 1 235 25 25 GLY HA2 H 3.56 . 2 236 25 25 GLY HA3 H 3.74 . 2 237 25 25 GLY C C 175.51 . 1 238 25 25 GLY CA C 47.11 . 1 239 25 25 GLY N N 110.62 . 1 240 26 26 GLY H H 7.87 . 1 241 26 26 GLY HA2 H 2.11 . 2 242 26 26 GLY HA3 H 3.42 . 2 243 26 26 GLY C C 174.47 . 1 244 26 26 GLY CA C 46.44 . 1 245 26 26 GLY N N 104.41 . 1 246 27 27 GLU H H 6.65 . 1 247 27 27 GLU HA H 4.15 . 1 248 27 27 GLU HB2 H 2.34 . 2 249 27 27 GLU HB3 H 1.67 . 2 250 27 27 GLU HG2 H 2.33 . 2 251 27 27 GLU HG3 H 2.12 . 2 252 27 27 GLU C C 175.81 . 1 253 27 27 GLU CA C 58.11 . 1 254 27 27 GLU CB C 30.50 . 1 255 27 27 GLU CG C 37.14 . 1 256 27 27 GLU N N 116.72 . 1 257 28 28 ILE H H 6.33 . 1 258 28 28 ILE HA H 4.04 . 1 259 28 28 ILE HB H 0.33 . 1 260 28 28 ILE HG12 H 0.39 . 2 261 28 28 ILE HG13 H 0.72 . 2 262 28 28 ILE HG2 H 0.36 . 1 263 28 28 ILE HD1 H 0.15 . 1 264 28 28 ILE CA C 60.16 . 1 265 28 28 ILE CB C 40.94 . 1 266 28 28 ILE CG1 C 25.73 . 1 267 28 28 ILE CG2 C 19.29 . 1 268 28 28 ILE CD1 C 16.29 . 1 269 28 28 ILE N N 107.23 . 1 270 29 29 GLY HA2 H 2.68 . 2 271 29 29 GLY HA3 H 3.82 . 2 272 29 29 GLY C C 174.05 . 1 273 29 29 GLY CA C 46.19 . 1 274 30 30 SER H H 8.54 . 1 275 30 30 SER HA H 4.14 . 1 276 30 30 SER HB2 H 3.74 . 2 277 30 30 SER HB3 H 3.60 . 2 278 30 30 SER C C 174.00 . 1 279 30 30 SER CA C 60.18 . 1 280 30 30 SER CB C 65.15 . 1 281 30 30 SER N N 115.53 . 1 282 31 31 THR H H 7.07 . 1 283 31 31 THR HA H 4.46 . 1 284 31 31 THR HB H 4.66 . 1 285 31 31 THR HG2 H 0.99 . 1 286 31 31 THR C C 175.39 . 1 287 31 31 THR CA C 61.35 . 1 288 31 31 THR CB C 69.19 . 1 289 31 31 THR CG2 C 22.21 . 1 290 31 31 THR N N 106.45 . 1 291 32 32 TRP H H 7.75 . 1 292 32 32 TRP HA H 4.47 . 1 293 32 32 TRP HB2 H 2.61 . 1 294 32 32 TRP HB3 H 2.61 . 1 295 32 32 TRP HD1 H 6.66 . 1 296 32 32 TRP HE1 H 10.09 . 1 297 32 32 TRP HE3 H 5.92 . 1 298 32 32 TRP HZ2 H 5.95 . 1 299 32 32 TRP HZ3 H 5.90 . 1 300 32 32 TRP HH2 H 6.75 . 1 301 32 32 TRP C C 175.72 . 1 302 32 32 TRP CA C 57.50 . 1 303 32 32 TRP CB C 28.67 . 1 304 32 32 TRP CD1 C 123.93 . 1 305 32 32 TRP CE3 C 123.02 . 1 306 32 32 TRP CZ2 C 116.11 . 1 307 32 32 TRP CZ3 C 124.49 . 1 308 32 32 TRP CH2 C 125.01 . 1 309 32 32 TRP N N 121.12 . 1 310 32 32 TRP NE1 N 126.30 . 1 311 33 33 GLY H H 8.58 . 1 312 33 33 GLY HA2 H 3.87 . 2 313 33 33 GLY HA3 H 4.34 . 2 314 33 33 GLY C C 175.52 . 1 315 33 33 GLY CA C 46.39 . 1 316 33 33 GLY N N 107.33 . 1 317 34 34 ASN H H 8.78 . 1 318 34 34 ASN HA H 4.72 . 1 319 34 34 ASN HB2 H 3.25 . 2 320 34 34 ASN HB3 H 2.95 . 2 321 34 34 ASN HD21 H 7.24 . 2 322 34 34 ASN HD22 H 8.00 . 2 323 34 34 ASN C C 175.71 . 1 324 34 34 ASN CA C 54.63 . 1 325 34 34 ASN CB C 40.05 . 1 326 34 34 ASN N N 118.87 . 1 327 34 34 ASN ND2 N 114.72 . 1 328 35 35 ALA H H 8.75 . 1 329 35 35 ALA HA H 2.92 . 1 330 35 35 ALA HB H 1.08 . 1 331 35 35 ALA C C 179.71 . 1 332 35 35 ALA CA C 55.95 . 1 333 35 35 ALA CB C 20.46 . 1 334 35 35 ALA N N 121.96 . 1 335 36 36 ASN H H 8.41 . 1 336 36 36 ASN HA H 4.17 . 1 337 36 36 ASN HB2 H 3.15 . 2 338 36 36 ASN HB3 H 2.47 . 2 339 36 36 ASN HD21 H 6.86 . 2 340 36 36 ASN HD22 H 7.74 . 2 341 36 36 ASN C C 175.20 . 1 342 36 36 ASN CA C 55.93 . 1 343 36 36 ASN CB C 36.69 . 1 344 36 36 ASN N N 114.94 . 1 345 36 36 ASN ND2 N 109.56 . 1 346 37 37 ASN H H 8.85 . 1 347 37 37 ASN HA H 5.06 . 1 348 37 37 ASN HB2 H 3.58 . 2 349 37 37 ASN HB3 H 2.82 . 2 350 37 37 ASN HD21 H 6.92 . 2 351 37 37 ASN HD22 H 7.90 . 2 352 37 37 ASN C C 176.53 . 1 353 37 37 ASN CA C 54.25 . 1 354 37 37 ASN CB C 41.72 . 1 355 37 37 ASN N N 120.18 . 1 356 37 37 ASN ND2 N 115.81 . 1 357 38 38 TRP H H 8.24 . 1 358 38 38 TRP HA H 4.19 . 1 359 38 38 TRP HB2 H 3.17 . 1 360 38 38 TRP HB3 H 3.17 . 1 361 38 38 TRP HD1 H 7.20 . 1 362 38 38 TRP HE1 H 9.66 . 1 363 38 38 TRP HE3 H 7.31 . 1 364 38 38 TRP HZ2 H 7.13 . 1 365 38 38 TRP HZ3 H 6.83 . 1 366 38 38 TRP HH2 H 6.28 . 1 367 38 38 TRP C C 177.39 . 1 368 38 38 TRP CA C 63.45 . 1 369 38 38 TRP CB C 29.68 . 1 370 38 38 TRP CD1 C 128.70 . 1 371 38 38 TRP CE3 C 120.06 . 1 372 38 38 TRP CZ2 C 113.04 . 1 373 38 38 TRP CZ3 C 122.23 . 1 374 38 38 TRP CH2 C 121.60 . 1 375 38 38 TRP N N 118.41 . 1 376 38 38 TRP NE1 N 128.13 . 1 377 39 39 ALA H H 7.15 . 1 378 39 39 ALA HA H 3.77 . 1 379 39 39 ALA HB H 1.19 . 1 380 39 39 ALA C C 178.58 . 1 381 39 39 ALA CA C 56.76 . 1 382 39 39 ALA CB C 18.02 . 1 383 39 39 ALA N N 118.40 . 1 384 40 40 ALA H H 8.06 . 1 385 40 40 ALA HA H 3.99 . 1 386 40 40 ALA HB H 1.35 . 1 387 40 40 ALA C C 171.32 . 1 388 40 40 ALA CA C 55.61 . 1 389 40 40 ALA CB C 18.84 . 1 390 40 40 ALA N N 121.83 . 1 391 41 41 ALA H H 8.25 . 1 392 41 41 ALA HA H 3.63 . 1 393 41 41 ALA HB H 0.44 . 1 394 41 41 ALA C C 180.11 . 1 395 41 41 ALA CA C 55.24 . 1 396 41 41 ALA CB C 18.02 . 1 397 41 41 ALA N N 122.20 . 1 398 42 42 ALA H H 7.71 . 1 399 42 42 ALA HA H 3.27 . 1 400 42 42 ALA HB H 0.90 . 1 401 42 42 ALA C C 180.16 . 1 402 42 42 ALA CA C 55.48 . 1 403 42 42 ALA CB C 19.89 . 1 404 42 42 ALA N N 119.60 . 1 405 43 43 GLN H H 7.88 . 1 406 43 43 GLN HA H 4.34 . 1 407 43 43 GLN HB2 H 2.12 . 2 408 43 43 GLN HB3 H 2.09 . 2 409 43 43 GLN HG2 H 2.55 . 2 410 43 43 GLN HG3 H 2.36 . 2 411 43 43 GLN HE21 H 6.82 . 2 412 43 43 GLN HE22 H 7.39 . 2 413 43 43 GLN C C 170.98 . 1 414 43 43 GLN CA C 60.20 . 1 415 43 43 GLN CB C 29.71 . 1 416 43 43 GLN CG C 35.55 . 1 417 43 43 GLN N N 118.75 . 1 418 43 43 GLN NE2 N 111.45 . 1 419 44 44 GLY H H 8.01 . 1 420 44 44 GLY HA2 H 3.82 . 2 421 44 44 GLY HA3 H 3.92 . 2 422 44 44 GLY C C 174.30 . 1 423 44 44 GLY CA C 47.66 . 1 424 44 44 GLY N N 107.76 . 1 425 45 45 ALA H H 7.54 . 1 426 45 45 ALA HA H 4.62 . 1 427 45 45 ALA HB H 1.85 . 1 428 45 45 ALA C C 177.19 . 1 429 45 45 ALA CA C 52.68 . 1 430 45 45 ALA CB C 20.56 . 1 431 45 45 ALA N N 121.48 . 1 432 46 46 GLY H H 7.68 . 1 433 46 46 GLY HA2 H 3.75 . 2 434 46 46 GLY HA3 H 4.20 . 2 435 46 46 GLY C C 174.98 . 1 436 46 46 GLY CA C 46.54 . 1 437 46 46 GLY N N 105.69 . 1 438 47 47 PHE H H 8.28 . 1 439 47 47 PHE HA H 4.62 . 1 440 47 47 PHE HB2 H 3.06 . 2 441 47 47 PHE HB3 H 2.70 . 2 442 47 47 PHE HD1 H 7.70 . 1 443 47 47 PHE HD2 H 7.70 . 1 444 47 47 PHE HE1 H 7.64 . 1 445 47 47 PHE HE2 H 7.64 . 1 446 47 47 PHE HZ H 7.09 . 1 447 47 47 PHE C C 176.12 . 1 448 47 47 PHE CA C 59.00 . 1 449 47 47 PHE CB C 40.35 . 1 450 47 47 PHE CD1 C 133.14 . 1 451 47 47 PHE CD2 C 133.14 . 1 452 47 47 PHE CE1 C 132.46 . 1 453 47 47 PHE CE2 C 132.46 . 1 454 47 47 PHE N N 119.96 . 1 455 48 48 THR H H 9.26 . 1 456 48 48 THR HA H 4.19 . 1 457 48 48 THR HB H 4.15 . 1 458 48 48 THR HG2 H 1.15 . 1 459 48 48 THR C C 173.00 . 1 460 48 48 THR CA C 65.15 . 1 461 48 48 THR CB C 70.53 . 1 462 48 48 THR CG2 C 22.71 . 1 463 48 48 THR N N 120.68 . 1 464 49 49 VAL H H 8.56 . 1 465 49 49 VAL HA H 5.38 . 1 466 49 49 VAL HB H 1.91 . 1 467 49 49 VAL HG1 H 0.95 . 1 468 49 49 VAL HG2 H 0.76 . 1 469 49 49 VAL C C 175.57 . 1 470 49 49 VAL CA C 61.51 . 1 471 49 49 VAL CB C 34.96 . 1 472 49 49 VAL CG1 C 23.16 . 2 473 49 49 VAL CG2 C 21.89 . 2 474 49 49 VAL N N 129.34 . 1 475 50 50 ASN H H 9.01 . 1 476 50 50 ASN HA H 4.80 . 1 477 50 50 ASN HB2 H 3.42 . 2 478 50 50 ASN HB3 H 3.10 . 2 479 50 50 ASN HD21 H 7.05 . 2 480 50 50 ASN HD22 H 7.80 . 2 481 50 50 ASN C C 174.27 . 1 482 50 50 ASN CA C 53.43 . 1 483 50 50 ASN CB C 39.10 . 1 484 50 50 ASN N N 125.00 . 1 485 50 50 ASN ND2 N 114.09 . 1 486 51 51 HIS H H 8.55 . 1 487 51 51 HIS HA H 5.76 . 1 488 51 51 HIS HB2 H 4.20 . 2 489 51 51 HIS HB3 H 3.15 . 2 490 51 51 HIS HD2 H 7.32 . 1 491 51 51 HIS C C 174.06 . 1 492 51 51 HIS CA C 56.36 . 1 493 51 51 HIS CB C 29.98 . 1 494 51 51 HIS CD2 C 121.83 . 1 495 51 51 HIS N N 114.65 . 1 496 52 52 THR H H 8.50 . 1 497 52 52 THR HA H 4.60 . 1 498 52 52 THR HB H 3.93 . 1 499 52 52 THR HG2 H 1.10 . 1 500 52 52 THR CA C 60.14 . 1 501 52 52 THR CB C 71.89 . 1 502 52 52 THR CG2 C 22.34 . 1 503 52 52 THR N N 119.91 . 1 504 53 53 PRO HA H 2.92 . 1 505 53 53 PRO HB2 H 1.32 . 2 506 53 53 PRO HB3 H 1.22 . 2 507 53 53 PRO HG2 H 1.77 . 2 508 53 53 PRO HG3 H 1.57 . 2 509 53 53 PRO HD2 H 3.69 . 2 510 53 53 PRO HD3 H 3.52 . 2 511 53 53 PRO C C 175.41 . 1 512 53 53 PRO CA C 62.46 . 1 513 53 53 PRO CB C 33.41 . 1 514 53 53 PRO CG C 27.39 . 1 515 53 53 PRO CD C 50.91 . 1 516 54 54 SER H H 6.00 . 1 517 54 54 SER HA H 4.30 . 1 518 54 54 SER HB2 H 3.78 . 2 519 54 54 SER HB3 H 3.73 . 2 520 54 54 SER C C 172.38 . 1 521 54 54 SER CA C 58.27 . 1 522 54 54 SER CB C 66.62 . 1 523 54 54 SER N N 108.99 . 1 524 55 55 LYS H H 8.86 . 1 525 55 55 LYS HA H 3.50 . 1 526 55 55 LYS HB2 H 1.76 . 2 527 55 55 LYS HB3 H 1.70 . 2 528 55 55 LYS HG2 H 1.43 . 2 529 55 55 LYS HG3 H 1.25 . 2 530 55 55 LYS HD2 H 1.76 . 2 531 55 55 LYS HD3 H 1.67 . 2 532 55 55 LYS HE2 H 3.07 . 1 533 55 55 LYS HE3 H 3.07 . 1 534 55 55 LYS C C 177.15 . 1 535 55 55 LYS CA C 59.85 . 1 536 55 55 LYS CB C 33.01 . 1 537 55 55 LYS CG C 25.63 . 1 538 55 55 LYS CD C 30.50 . 1 539 55 55 LYS CE C 42.96 . 1 540 55 55 LYS N N 124.47 . 1 541 56 56 GLY H H 8.95 . 1 542 56 56 GLY HA2 H 3.35 . 2 543 56 56 GLY HA3 H 4.14 . 2 544 56 56 GLY C C 173.43 . 1 545 56 56 GLY CA C 45.60 . 1 546 56 56 GLY N N 116.71 . 1 547 57 57 ALA H H 7.42 . 1 548 57 57 ALA HA H 4.63 . 1 549 57 57 ALA HB H 1.11 . 1 550 57 57 ALA C C 174.57 . 1 551 57 57 ALA CA C 51.84 . 1 552 57 57 ALA CB C 20.96 . 1 553 57 57 ALA N N 118.94 . 1 554 58 58 ILE H H 8.35 . 1 555 58 58 ILE HA H 4.72 . 1 556 58 58 ILE HB H 2.01 . 1 557 58 58 ILE HG12 H 0.98 . 2 558 58 58 ILE HG13 H 1.85 . 2 559 58 58 ILE HG2 H 1.14 . 1 560 58 58 ILE HD1 H 1.04 . 1 561 58 58 ILE C C 176.92 . 1 562 58 58 ILE CA C 60.91 . 1 563 58 58 ILE CB C 41.82 . 1 564 58 58 ILE CG1 C 27.86 . 1 565 58 58 ILE CG2 C 18.62 . 1 566 58 58 ILE CD1 C 16.33 . 1 567 58 58 ILE N N 117.34 . 1 568 59 59 LEU H H 8.43 . 1 569 59 59 LEU HA H 4.22 . 1 570 59 59 LEU HB2 H 1.32 . 2 571 59 59 LEU HB3 H 1.00 . 2 572 59 59 LEU HG H 0.26 . 1 573 59 59 LEU HD1 H 0.93 . 1 574 59 59 LEU HD2 H 0.11 . 1 575 59 59 LEU C C 174.53 . 1 576 59 59 LEU CA C 56.43 . 1 577 59 59 LEU CB C 44.16 . 1 578 59 59 LEU CG C 28.28 . 1 579 59 59 LEU CD1 C 28.13 . 2 580 59 59 LEU CD2 C 24.53 . 2 581 59 59 LEU N N 130.37 . 1 582 60 60 GLN H H 9.49 . 1 583 60 60 GLN HA H 4.97 . 1 584 60 60 GLN HB2 H 2.20 . 2 585 60 60 GLN HB3 H 1.43 . 2 586 60 60 GLN HG2 H 2.51 . 2 587 60 60 GLN HG3 H 2.35 . 2 588 60 60 GLN HE21 H 6.49 . 2 589 60 60 GLN HE22 H 7.46 . 2 590 60 60 GLN C C 172.98 . 1 591 60 60 GLN CA C 56.72 . 1 592 60 60 GLN CB C 30.95 . 1 593 60 60 GLN CG C 35.01 . 1 594 60 60 GLN N N 129.18 . 1 595 60 60 GLN NE2 N 106.39 . 1 596 61 61 SER H H 8.80 . 1 597 61 61 SER HA H 4.94 . 1 598 61 61 SER HB2 H 3.94 . 2 599 61 61 SER HB3 H 3.73 . 2 600 61 61 SER C C 174.37 . 1 601 61 61 SER CA C 56.57 . 1 602 61 61 SER CB C 67.13 . 1 603 61 61 SER N N 118.55 . 1 604 62 62 SER H H 8.90 . 1 605 62 62 SER HA H 4.54 . 1 606 62 62 SER HB2 H 4.16 . 2 607 62 62 SER HB3 H 4.00 . 2 608 62 62 SER C C 173.56 . 1 609 62 62 SER CA C 59.27 . 1 610 62 62 SER CB C 64.39 . 1 611 62 62 SER N N 120.91 . 1 612 63 63 GLU H H 8.04 . 1 613 63 63 GLU HA H 4.22 . 1 614 63 63 GLU HB2 H 2.00 . 1 615 63 63 GLU HB3 H 2.00 . 1 616 63 63 GLU HG2 H 2.19 . 1 617 63 63 GLU HG3 H 2.19 . 1 618 63 63 GLU C C 176.03 . 1 619 63 63 GLU CA C 57.84 . 1 620 63 63 GLU CB C 32.17 . 1 621 63 63 GLU N N 121.81 . 1 622 64 64 GLY H H 8.20 . 1 623 64 64 GLY HA2 H 3.79 . 2 624 64 64 GLY HA3 H 4.39 . 2 625 64 64 GLY CA C 45.49 . 1 626 64 64 GLY N N 107.90 . 1 627 65 65 PRO HA H 4.04 . 1 628 65 65 PRO HB2 H 1.90 . 2 629 65 65 PRO HB3 H 0.96 . 2 630 65 65 PRO HG2 H 1.87 . 2 631 65 65 PRO HG3 H 1.83 . 2 632 65 65 PRO HD2 H 3.71 . 2 633 65 65 PRO HD3 H 3.42 . 2 634 65 65 PRO C C 177.87 . 1 635 65 65 PRO CA C 65.61 . 1 636 65 65 PRO CB C 32.16 . 1 637 65 65 PRO CG C 28.33 . 1 638 65 65 PRO CD C 50.12 . 1 639 66 66 PHE H H 8.49 . 1 640 66 66 PHE HA H 4.92 . 1 641 66 66 PHE HB2 H 3.51 . 2 642 66 66 PHE HB3 H 2.92 . 2 643 66 66 PHE HD1 H 7.29 . 1 644 66 66 PHE HD2 H 7.29 . 1 645 66 66 PHE HE1 H 7.38 . 1 646 66 66 PHE HE2 H 7.38 . 1 647 66 66 PHE C C 176.19 . 1 648 66 66 PHE CA C 57.42 . 1 649 66 66 PHE CB C 42.36 . 1 650 66 66 PHE CD1 C 133.20 . 1 651 66 66 PHE CD2 C 133.20 . 1 652 66 66 PHE CE1 C 132.22 . 1 653 66 66 PHE CE2 C 132.22 . 1 654 66 66 PHE N N 112.97 . 1 655 67 67 GLY H H 6.94 . 1 656 67 67 GLY HA2 H 4.03 . 2 657 67 67 GLY HA3 H 4.20 . 2 658 67 67 GLY C C 172.48 . 1 659 67 67 GLY CA C 46.86 . 1 660 67 67 GLY N N 106.37 . 1 661 68 68 HIS H H 8.59 . 1 662 68 68 HIS HA H 5.02 . 1 663 68 68 HIS HB2 H 3.18 . 2 664 68 68 HIS HB3 H 2.51 . 2 665 68 68 HIS HD2 H 6.08 . 1 666 68 68 HIS C C 173.79 . 1 667 68 68 HIS CA C 58.23 . 1 668 68 68 HIS CB C 36.12 . 1 669 68 68 HIS CD2 C 117.27 . 1 670 68 68 HIS N N 117.82 . 1 671 69 69 VAL H H 6.04 . 1 672 69 69 VAL HA H 5.32 . 1 673 69 69 VAL HB H 1.67 . 1 674 69 69 VAL HG1 H 0.60 . 1 675 69 69 VAL HG2 H -0.19 . 1 676 69 69 VAL C C 173.06 . 1 677 69 69 VAL CA C 58.94 . 1 678 69 69 VAL CB C 37.70 . 1 679 69 69 VAL CG1 C 23.53 . 2 680 69 69 VAL CG2 C 18.78 . 2 681 69 69 VAL N N 116.83 . 1 682 70 70 ALA H H 8.89 . 1 683 70 70 ALA HA H 4.51 . 1 684 70 70 ALA HB H 1.34 . 1 685 70 70 ALA C C 173.87 . 1 686 70 70 ALA CA C 51.56 . 1 687 70 70 ALA CB C 26.39 . 1 688 70 70 ALA N N 120.82 . 1 689 71 71 TYR H H 9.31 . 1 690 71 71 TYR HA H 4.89 . 1 691 71 71 TYR HB2 H 3.22 . 2 692 71 71 TYR HB3 H 2.48 . 2 693 71 71 TYR HD1 H 6.73 . 1 694 71 71 TYR HD2 H 6.73 . 1 695 71 71 TYR HE1 H 6.66 . 1 696 71 71 TYR HE2 H 6.66 . 1 697 71 71 TYR C C 174.62 . 1 698 71 71 TYR CA C 58.14 . 1 699 71 71 TYR CB C 42.85 . 1 700 71 71 TYR CD1 C 133.82 . 1 701 71 71 TYR CD2 C 133.82 . 1 702 71 71 TYR CE1 C 119.66 . 1 703 71 71 TYR CE2 C 119.66 . 1 704 71 71 TYR N N 121.64 . 1 705 72 72 VAL H H 8.23 . 1 706 72 72 VAL HA H 3.88 . 1 707 72 72 VAL HB H 2.21 . 1 708 72 72 VAL HG1 H 0.51 . 1 709 72 72 VAL HG2 H 0.82 . 1 710 72 72 VAL C C 174.25 . 1 711 72 72 VAL CA C 64.97 . 1 712 72 72 VAL CB C 31.47 . 1 713 72 72 VAL CG1 C 24.51 . 2 714 72 72 VAL CG2 C 22.59 . 2 715 72 72 VAL N N 126.01 . 1 716 73 73 GLU H H 8.82 . 1 717 73 73 GLU HA H 4.25 . 1 718 73 73 GLU HB2 H 2.18 . 2 719 73 73 GLU HB3 H 1.52 . 2 720 73 73 GLU HG2 H 2.62 . 2 721 73 73 GLU HG3 H 2.51 . 2 722 73 73 GLU C C 178.02 . 1 723 73 73 GLU CA C 58.40 . 1 724 73 73 GLU CB C 31.05 . 1 725 73 73 GLU CG C 35.24 . 1 726 73 73 GLU N N 130.72 . 1 727 74 74 SER H H 7.90 . 1 728 74 74 SER HA H 4.33 . 1 729 74 74 SER HB2 H 3.82 . 2 730 74 74 SER HB3 H 3.71 . 2 731 74 74 SER C C 172.03 . 1 732 74 74 SER CA C 59.22 . 1 733 74 74 SER CB C 65.62 . 1 734 74 74 SER N N 107.89 . 1 735 75 75 VAL H H 8.40 . 1 736 75 75 VAL HA H 4.32 . 1 737 75 75 VAL HB H 1.86 . 1 738 75 75 VAL HG1 H 0.55 . 1 739 75 75 VAL HG2 H 0.81 . 1 740 75 75 VAL C C 176.27 . 1 741 75 75 VAL CA C 63.38 . 1 742 75 75 VAL CB C 32.75 . 1 743 75 75 VAL CG1 C 22.23 . 2 744 75 75 VAL CG2 C 21.57 . 2 745 75 75 VAL N N 122.76 . 1 746 76 76 ASN H H 9.08 . 1 747 76 76 ASN HA H 4.79 . 1 748 76 76 ASN HB2 H 2.93 . 2 749 76 76 ASN HB3 H 2.79 . 2 750 76 76 ASN HD21 H 7.31 . 2 751 76 76 ASN HD22 H 7.66 . 2 752 76 76 ASN CA C 54.26 . 1 753 76 76 ASN CB C 39.96 . 1 754 76 76 ASN N N 125.27 . 1 755 76 76 ASN ND2 N 117.29 . 1 756 77 77 SER HA H 4.13 . 1 757 77 77 SER HB2 H 3.95 . 1 758 77 77 SER HB3 H 3.95 . 1 759 77 77 SER C C 174.41 . 1 760 77 77 SER CA C 62.67 . 1 761 77 77 SER CB C 63.60 . 1 762 78 78 ASP H H 7.98 . 1 763 78 78 ASP HA H 4.58 . 1 764 78 78 ASP HB2 H 3.06 . 2 765 78 78 ASP HB3 H 2.61 . 2 766 78 78 ASP C C 176.79 . 1 767 78 78 ASP CA C 53.96 . 1 768 78 78 ASP CB C 40.88 . 1 769 78 78 ASP N N 118.59 . 1 770 79 79 GLY H H 8.18 . 1 771 79 79 GLY HA2 H 3.49 . 2 772 79 79 GLY HA3 H 4.26 . 2 773 79 79 GLY C C 173.47 . 1 774 79 79 GLY CA C 46.05 . 1 775 79 79 GLY N N 109.22 . 1 776 80 80 SER H H 7.93 . 1 777 80 80 SER HA H 4.35 . 1 778 80 80 SER HB2 H 3.98 . 1 779 80 80 SER HB3 H 3.98 . 1 780 80 80 SER C C 172.63 . 1 781 80 80 SER CA C 59.58 . 1 782 80 80 SER CB C 65.71 . 1 783 80 80 SER N N 114.20 . 1 784 81 81 VAL H H 8.82 . 1 785 81 81 VAL HA H 4.69 . 1 786 81 81 VAL HB H 1.85 . 1 787 81 81 VAL HG1 H 0.86 . 1 788 81 81 VAL C C 175.22 . 1 789 81 81 VAL CA C 61.98 . 1 790 81 81 VAL CB C 36.81 . 1 791 81 81 VAL CG1 C 23.60 . 1 792 81 81 VAL CG2 C 23.60 . 1 793 81 81 VAL N N 118.06 . 1 794 82 82 THR H H 9.02 . 1 795 82 82 THR HA H 5.19 . 1 796 82 82 THR HB H 4.12 . 1 797 82 82 THR HG2 H 1.12 . 1 798 82 82 THR C C 174.15 . 1 799 82 82 THR CA C 63.44 . 1 800 82 82 THR CB C 70.52 . 1 801 82 82 THR CG2 C 23.02 . 1 802 82 82 THR N N 125.17 . 1 803 83 83 ILE H H 9.28 . 1 804 83 83 ILE HA H 5.64 . 1 805 83 83 ILE HB H 1.81 . 1 806 83 83 ILE HG12 H 0.96 . 2 807 83 83 ILE HG13 H 1.20 . 2 808 83 83 ILE HG2 H 0.74 . 1 809 83 83 ILE HD1 H 0.43 . 1 810 83 83 ILE C C 175.03 . 1 811 83 83 ILE CA C 59.44 . 1 812 83 83 ILE CB C 42.17 . 1 813 83 83 ILE CG1 C 26.44 . 1 814 83 83 ILE CG2 C 19.91 . 1 815 83 83 ILE CD1 C 14.41 . 1 816 83 83 ILE N N 120.97 . 1 817 84 84 SER H H 9.60 . 1 818 84 84 SER HA H 5.59 . 1 819 84 84 SER HB2 H 4.12 . 2 820 84 84 SER HB3 H 3.99 . 2 821 84 84 SER C C 173.13 . 1 822 84 84 SER CA C 58.05 . 1 823 84 84 SER CB C 67.14 . 1 824 84 84 SER N N 115.43 . 1 825 85 85 GLU H H 8.80 . 1 826 85 85 GLU HA H 5.18 . 1 827 85 85 GLU HB2 H 2.31 . 2 828 85 85 GLU HB3 H 1.81 . 2 829 85 85 GLU HG2 H 2.14 . 2 830 85 85 GLU HG3 H 2.02 . 2 831 85 85 GLU C C 171.78 . 1 832 85 85 GLU CA C 54.88 . 1 833 85 85 GLU CB C 33.54 . 1 834 85 85 GLU CG C 33.38 . 1 835 85 85 GLU N N 117.66 . 1 836 86 86 MET H H 8.49 . 1 837 86 86 MET HA H 5.25 . 1 838 86 86 MET HB2 H 1.63 . 2 839 86 86 MET HB3 H 1.37 . 2 840 86 86 MET HG2 H 2.23 . 2 841 86 86 MET HG3 H 2.08 . 2 842 86 86 MET HE H 2.22 . 1 843 86 86 MET C C 175.01 . 1 844 86 86 MET CA C 53.88 . 1 845 86 86 MET CB C 38.24 . 1 846 86 86 MET CG C 33.33 . 1 847 86 86 MET CE C 19.30 . 1 848 86 86 MET N N 118.95 . 1 849 87 87 ASN H H 8.25 . 1 850 87 87 ASN HA H 4.19 . 1 851 87 87 ASN HB2 H 3.53 . 2 852 87 87 ASN HB3 H 2.44 . 2 853 87 87 ASN HD21 H 6.76 . 2 854 87 87 ASN HD22 H 7.56 . 2 855 87 87 ASN C C 174.81 . 1 856 87 87 ASN CA C 54.52 . 1 857 87 87 ASN CB C 39.33 . 1 858 87 87 ASN N N 116.67 . 1 859 87 87 ASN ND2 N 108.44 . 1 860 88 88 TYR H H 8.94 . 1 861 88 88 TYR HA H 4.29 . 1 862 88 88 TYR HB2 H 2.52 . 2 863 88 88 TYR HB3 H 2.43 . 2 864 88 88 TYR HD1 H 6.20 . 1 865 88 88 TYR HD2 H 6.20 . 1 866 88 88 TYR HE1 H 6.40 . 1 867 88 88 TYR HE2 H 6.40 . 1 868 88 88 TYR C C 175.62 . 1 869 88 88 TYR CA C 60.72 . 1 870 88 88 TYR CB C 41.43 . 1 871 88 88 TYR CD1 C 133.47 . 1 872 88 88 TYR CD2 C 133.47 . 1 873 88 88 TYR CE1 C 118.11 . 1 874 88 88 TYR CE2 C 118.11 . 1 875 88 88 TYR N N 119.60 . 1 876 89 89 SER H H 8.06 . 1 877 89 89 SER HA H 4.32 . 1 878 89 89 SER HB2 H 3.69 . 1 879 89 89 SER HB3 H 3.69 . 1 880 89 89 SER C C 174.86 . 1 881 89 89 SER CA C 58.69 . 1 882 89 89 SER CB C 65.14 . 1 883 89 89 SER N N 113.12 . 1 884 90 90 GLY H H 8.18 . 1 885 90 90 GLY HA2 H 4.03 . 1 886 90 90 GLY HA3 H 4.03 . 1 887 90 90 GLY C C 174.68 . 1 888 90 90 GLY CA C 45.95 . 1 889 90 90 GLY N N 110.45 . 1 890 91 91 GLY H H 8.33 . 1 891 91 91 GLY HA2 H 4.00 . 2 892 91 91 GLY HA3 H 4.11 . 2 893 91 91 GLY CA C 45.88 . 1 894 91 91 GLY N N 108.71 . 1 895 92 92 PRO HA H 4.04 . 1 896 92 92 PRO HB2 H 1.99 . 2 897 92 92 PRO HB3 H 1.80 . 2 898 92 92 PRO HG2 H 2.09 . 2 899 92 92 PRO HG3 H 1.77 . 2 900 92 92 PRO HD2 H 3.55 . 1 901 92 92 PRO HD3 H 3.55 . 1 902 92 92 PRO C C 177.93 . 1 903 92 92 PRO CA C 64.71 . 1 904 92 92 PRO CB C 32.69 . 1 905 92 92 PRO CG C 28.91 . 1 906 92 92 PRO CD C 50.66 . 1 907 93 93 PHE H H 8.35 . 1 908 93 93 PHE HA H 4.48 . 1 909 93 93 PHE HB2 H 3.62 . 2 910 93 93 PHE HB3 H 3.37 . 2 911 93 93 PHE HD1 H 7.15 . 1 912 93 93 PHE HD2 H 7.15 . 1 913 93 93 PHE HE1 H 6.94 . 1 914 93 93 PHE HE2 H 6.94 . 1 915 93 93 PHE C C 174.49 . 1 916 93 93 PHE CA C 62.89 . 1 917 93 93 PHE CB C 37.41 . 1 918 93 93 PHE CD1 C 132.83 . 1 919 93 93 PHE CD2 C 132.83 . 1 920 93 93 PHE CE1 C 132.38 . 1 921 93 93 PHE CE2 C 132.38 . 1 922 93 93 PHE N N 113.22 . 1 923 94 94 SER H H 7.98 . 1 924 94 94 SER HA H 4.62 . 1 925 94 94 SER HB2 H 4.08 . 2 926 94 94 SER HB3 H 3.74 . 2 927 94 94 SER C C 174.29 . 1 928 94 94 SER CA C 59.15 . 1 929 94 94 SER CB C 64.69 . 1 930 94 94 SER N N 115.68 . 1 931 95 95 VAL H H 8.84 . 1 932 95 95 VAL HA H 4.83 . 1 933 95 95 VAL HB H 1.89 . 1 934 95 95 VAL HG1 H 0.79 . 1 935 95 95 VAL HG2 H 0.84 . 1 936 95 95 VAL C C 175.77 . 1 937 95 95 VAL CA C 62.52 . 1 938 95 95 VAL CB C 34.01 . 1 939 95 95 VAL CG1 C 24.09 . 2 940 95 95 VAL CG2 C 21.93 . 2 941 95 95 VAL N N 130.55 . 1 942 96 96 SER H H 9.19 . 1 943 96 96 SER HA H 4.81 . 1 944 96 96 SER HB2 H 4.09 . 2 945 96 96 SER HB3 H 3.80 . 2 946 96 96 SER C C 172.25 . 1 947 96 96 SER CA C 58.08 . 1 948 96 96 SER CB C 66.59 . 1 949 96 96 SER N N 122.26 . 1 950 97 97 SER H H 8.29 . 1 951 97 97 SER HA H 5.62 . 1 952 97 97 SER HB2 H 3.69 . 1 953 97 97 SER HB3 H 3.69 . 1 954 97 97 SER C C 174.13 . 1 955 97 97 SER CA C 57.26 . 1 956 97 97 SER CB C 66.74 . 1 957 97 97 SER N N 112.81 . 1 958 98 98 ARG H H 8.38 . 1 959 98 98 ARG HA H 4.65 . 1 960 98 98 ARG HB2 H 1.66 . 2 961 98 98 ARG HB3 H 1.61 . 2 962 98 98 ARG HG2 H 1.35 . 1 963 98 98 ARG HG3 H 1.35 . 1 964 98 98 ARG HD2 H 3.05 . 2 965 98 98 ARG HD3 H 2.85 . 2 966 98 98 ARG C C 174.03 . 1 967 98 98 ARG CA C 56.64 . 1 968 98 98 ARG CB C 36.24 . 1 969 98 98 ARG CG C 28.46 . 1 970 98 98 ARG CD C 44.24 . 1 971 98 98 ARG N N 122.64 . 1 972 99 99 THR H H 8.65 . 1 973 99 99 THR HA H 5.28 . 1 974 99 99 THR HB H 3.84 . 1 975 99 99 THR HG2 H 0.98 . 1 976 99 99 THR C C 173.93 . 1 977 99 99 THR CA C 62.82 . 1 978 99 99 THR CB C 71.36 . 1 979 99 99 THR CG2 C 22.47 . 1 980 99 99 THR N N 130.16 . 1 981 100 100 ILE H H 9.56 . 1 982 100 100 ILE HA H 4.29 . 1 983 100 100 ILE HB H 1.84 . 1 984 100 100 ILE HG12 H 1.12 . 2 985 100 100 ILE HG13 H 1.24 . 2 986 100 100 ILE HG2 H 1.02 . 1 987 100 100 ILE HD1 H 0.49 . 1 988 100 100 ILE C C 175.19 . 1 989 100 100 ILE CA C 60.34 . 1 990 100 100 ILE CB C 40.39 . 1 991 100 100 ILE CG1 C 27.97 . 1 992 100 100 ILE CG2 C 18.32 . 1 993 100 100 ILE CD1 C 13.35 . 1 994 100 100 ILE N N 112.13 . 1 995 101 101 SER H H 8.86 . 1 996 101 101 SER HA H 4.12 . 1 997 101 101 SER HB2 H 4.19 . 2 998 101 101 SER HB3 H 3.99 . 2 999 101 101 SER C C 174.23 . 1 1000 101 101 SER CA C 59.45 . 1 1001 101 101 SER CB C 65.41 . 1 1002 101 101 SER N N 121.94 . 1 1003 102 102 ALA H H 8.86 . 1 1004 102 102 ALA HA H 3.91 . 1 1005 102 102 ALA HB H 1.40 . 1 1006 102 102 ALA C C 180.44 . 1 1007 102 102 ALA CA C 56.36 . 1 1008 102 102 ALA CB C 19.43 . 1 1009 102 102 ALA N N 123.87 . 1 1010 103 103 SER H H 8.18 . 1 1011 103 103 SER HA H 4.20 . 1 1012 103 103 SER HB2 H 3.88 . 1 1013 103 103 SER HB3 H 3.88 . 1 1014 103 103 SER C C 176.05 . 1 1015 103 103 SER CA C 61.68 . 1 1016 103 103 SER CB C 63.64 . 1 1017 103 103 SER N N 109.98 . 1 1018 104 104 GLU H H 7.56 . 1 1019 104 104 GLU HA H 4.26 . 1 1020 104 104 GLU HB2 H 2.19 . 2 1021 104 104 GLU HB3 H 2.04 . 2 1022 104 104 GLU HG2 H 2.25 . 1 1023 104 104 GLU HG3 H 2.25 . 1 1024 104 104 GLU C C 178.24 . 1 1025 104 104 GLU CA C 57.96 . 1 1026 104 104 GLU CB C 32.21 . 1 1027 104 104 GLU CG C 38.01 . 1 1028 104 104 GLU N N 121.25 . 1 1029 105 105 ALA H H 8.28 . 1 1030 105 105 ALA HA H 4.06 . 1 1031 105 105 ALA HB H 1.52 . 1 1032 105 105 ALA C C 180.23 . 1 1033 105 105 ALA CA C 57.08 . 1 1034 105 105 ALA CB C 19.32 . 1 1035 105 105 ALA N N 121.52 . 1 1036 106 106 GLY H H 8.36 . 1 1037 106 106 GLY HA2 H 3.90 . 2 1038 106 106 GLY HA3 H 4.67 . 2 1039 106 106 GLY C C 174.11 . 1 1040 106 106 GLY CA C 46.78 . 1 1041 106 106 GLY N N 103.97 . 1 1042 107 107 ASN H H 7.83 . 1 1043 107 107 ASN HA H 4.48 . 1 1044 107 107 ASN HB2 H 2.58 . 2 1045 107 107 ASN HB3 H 2.47 . 2 1046 107 107 ASN HD21 H 6.99 . 2 1047 107 107 ASN HD22 H 7.40 . 2 1048 107 107 ASN C C 175.11 . 1 1049 107 107 ASN CA C 54.22 . 1 1050 107 107 ASN CB C 38.89 . 1 1051 107 107 ASN N N 117.13 . 1 1052 107 107 ASN ND2 N 112.31 . 1 1053 108 108 TYR H H 7.02 . 1 1054 108 108 TYR HA H 4.62 . 1 1055 108 108 TYR HB2 H 2.90 . 2 1056 108 108 TYR HB3 H 2.35 . 2 1057 108 108 TYR HD1 H 7.08 . 1 1058 108 108 TYR HD2 H 7.08 . 1 1059 108 108 TYR HE1 H 6.74 . 1 1060 108 108 TYR HE2 H 6.74 . 1 1061 108 108 TYR C C 174.81 . 1 1062 108 108 TYR CA C 58.70 . 1 1063 108 108 TYR CB C 41.26 . 1 1064 108 108 TYR CD1 C 134.34 . 1 1065 108 108 TYR CD2 C 134.34 . 1 1066 108 108 TYR CE1 C 118.76 . 1 1067 108 108 TYR CE2 C 118.76 . 1 1068 108 108 TYR N N 117.30 . 1 1069 109 109 ASN H H 7.91 . 1 1070 109 109 ASN HA H 5.02 . 1 1071 109 109 ASN HB2 H 3.12 . 2 1072 109 109 ASN HB3 H 2.05 . 2 1073 109 109 ASN HD21 H 6.84 . 2 1074 109 109 ASN HD22 H 7.64 . 2 1075 109 109 ASN C C 173.59 . 1 1076 109 109 ASN CA C 53.14 . 1 1077 109 109 ASN CB C 41.59 . 1 1078 109 109 ASN N N 117.26 . 1 1079 109 109 ASN ND2 N 113.44 . 1 1080 110 110 TYR H H 9.34 . 1 1081 110 110 TYR HA H 5.30 . 1 1082 110 110 TYR HB2 H 2.54 . 2 1083 110 110 TYR HB3 H 1.94 . 2 1084 110 110 TYR HD1 H 6.49 . 1 1085 110 110 TYR HD2 H 6.49 . 1 1086 110 110 TYR HE1 H 7.56 . 1 1087 110 110 TYR HE2 H 7.56 . 1 1088 110 110 TYR C C 174.45 . 1 1089 110 110 TYR CA C 57.74 . 1 1090 110 110 TYR CB C 41.58 . 1 1091 110 110 TYR N N 117.41 . 1 1092 111 111 ILE H H 9.32 . 1 1093 111 111 ILE HA H 4.36 . 1 1094 111 111 ILE HB H 1.96 . 1 1095 111 111 ILE HG12 H 0.85 . 2 1096 111 111 ILE HG13 H 1.60 . 2 1097 111 111 ILE HG2 H 0.72 . 1 1098 111 111 ILE HD1 H 0.86 . 1 1099 111 111 ILE C C 175.25 . 1 1100 111 111 ILE CA C 61.53 . 1 1101 111 111 ILE CB C 40.56 . 1 1102 111 111 ILE CG1 C 28.08 . 1 1103 111 111 ILE CG2 C 18.67 . 1 1104 111 111 ILE CD1 C 15.86 . 1 1105 111 111 ILE N N 123.08 . 1 1106 112 112 HIS H H 8.71 . 1 1107 112 112 HIS HA H 4.56 . 1 1108 112 112 HIS HB2 H 3.19 . 2 1109 112 112 HIS HB3 H 3.08 . 2 1110 112 112 HIS HD2 H 6.87 . 1 1111 112 112 HIS C C 173.98 . 1 1112 112 112 HIS CA C 57.55 . 1 1113 112 112 HIS CB C 31.35 . 1 1114 112 112 HIS CD2 C 120.72 . 1 1115 112 112 HIS N N 127.02 . 1 1116 113 113 ILE H H 8.22 . 1 1117 113 113 ILE HA H 4.31 . 1 1118 113 113 ILE HB H 1.86 . 1 1119 113 113 ILE HG12 H 1.28 . 2 1120 113 113 ILE HG13 H 1.46 . 2 1121 113 113 ILE HG2 H 0.90 . 1 1122 113 113 ILE HD1 H 0.79 . 1 1123 113 113 ILE C C 171.53 . 1 1124 113 113 ILE CA C 64.04 . 1 1125 113 113 ILE CB C 40.06 . 1 1126 113 113 ILE CG1 C 28.81 . 1 1127 113 113 ILE CG2 C 19.66 . 1 1128 113 113 ILE CD1 C 14.52 . 1 1129 113 113 ILE N N 128.46 . 1 stop_ save_