data_18943 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; N-terminal domain of pneumococcal PhtD protein with bound Zn(II) ; _BMRB_accession_number 18943 _BMRB_flat_file_name bmr18943.str _Entry_type original _Submission_date 2013-01-08 _Accession_date 2013-01-08 _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 Bersch Beate . . 2 Bougault C. . . 3 Favier A. . . 4 Gabel F. . . 5 Roux L. . . 6 Vernet T. . . 7 Durmort C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 692 "13C chemical shifts" 529 "15N chemical shifts" 128 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-17 update BMRB 'update entry citation' 2013-11-18 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'New insights into histidine triad proteins: solution structure of a Streptococcus pneumoniae PhtD domain and zinc transfer to AdcAII.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24312273 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bersch Beate . . 2 Bougault Catherine . . 3 Roux Laure . . 4 Favier Adrien . . 5 Vernet Thierry . . 6 Durmort Claire . . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 8 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e81168 _Page_last e81168 _Year 2013 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_reference_citation_1 _Saveframe_category citation _Citation_full . _Citation_title 'Biochemical characterization of the histidine triad protein PhtD as a cell surface zinc-binding protein of Pneumococcus' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21425866 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Loisel E. . . 2 Chimalapati S. . . 3 Bougault C. . . 4 Imberty A. . . 5 Gallet B. . . 6 'Di guilmi' A. M. . 7 Brown J. . . 8 Vernet T. . . 9 Durmort C. . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 50 _Journal_issue 17 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 3551 _Page_last 3558 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'N-terminal domain of pneumococcal PhtD protein with bound Zn(II)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PNEUMOCOCCAL HISTIDINE TRIAD PROTEIN D' $PNEUMOCOCCAL_HISTIDINE_TRIAD_PROTEIN_D 'ZINC ION' $entity_ZN stop_ _System_molecular_weight 15821.7438 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PNEUMOCOCCAL_HISTIDINE_TRIAD_PROTEIN_D _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PNEUMOCOCCAL_HISTIDINE_TRIAD_PROTEIN_D _Molecular_mass 15756.3638 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 138 _Mol_residue_sequence ; GGQVKKESNRVSYIDGDQAG QKAENLTPDEVSKREGINAE QIVIKITDQGYVTSHGDHYH YYNGKVPYDAIISEELLMKD PNYQLKDSDIVNEIKGGYVI KVDGKYYVYLKDAAHADNIR TKEEIKRQKQERSHNHNS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . GLY 2 30 GLY 3 31 GLN 4 32 VAL 5 33 LYS 6 34 LYS 7 35 GLU 8 36 SER 9 37 ASN 10 38 ARG 11 39 VAL 12 40 SER 13 41 TYR 14 42 ILE 15 43 ASP 16 44 GLY 17 45 ASP 18 46 GLN 19 47 ALA 20 48 GLY 21 49 GLN 22 50 LYS 23 51 ALA 24 52 GLU 25 53 ASN 26 54 LEU 27 55 THR 28 56 PRO 29 57 ASP 30 58 GLU 31 59 VAL 32 60 SER 33 61 LYS 34 62 ARG 35 63 GLU 36 64 GLY 37 65 ILE 38 66 ASN 39 67 ALA 40 68 GLU 41 69 GLN 42 70 ILE 43 71 VAL 44 72 ILE 45 73 LYS 46 74 ILE 47 75 THR 48 76 ASP 49 77 GLN 50 78 GLY 51 79 TYR 52 80 VAL 53 81 THR 54 82 SER 55 83 HIS 56 84 GLY 57 85 ASP 58 86 HIS 59 87 TYR 60 88 HIS 61 89 TYR 62 90 TYR 63 91 ASN 64 92 GLY 65 93 LYS 66 94 VAL 67 95 PRO 68 96 TYR 69 97 ASP 70 98 ALA 71 99 ILE 72 100 ILE 73 101 SER 74 102 GLU 75 103 GLU 76 104 LEU 77 105 LEU 78 106 MET 79 107 LYS 80 108 ASP 81 109 PRO 82 110 ASN 83 111 TYR 84 112 GLN 85 113 LEU 86 114 LYS 87 115 ASP 88 116 SER 89 117 ASP 90 118 ILE 91 119 VAL 92 120 ASN 93 121 GLU 94 122 ILE 95 123 LYS 96 124 GLY 97 125 GLY 98 126 TYR 99 127 VAL 100 128 ILE 101 129 LYS 102 130 VAL 103 131 ASP 104 132 GLY 105 133 LYS 106 134 TYR 107 135 TYR 108 136 VAL 109 137 TYR 110 138 LEU 111 139 LYS 112 140 ASP 113 141 ALA 114 142 ALA 115 143 HIS 116 144 ALA 117 145 ASP 118 146 ASN 119 147 ILE 120 148 ARG 121 149 THR 122 150 LYS 123 151 GLU 124 152 GLU 125 153 ILE 126 154 LYS 127 155 ARG 128 156 GLN 129 157 LYS 130 158 GLN 131 159 GLU 132 160 ARG 133 161 SER 134 162 HIS 135 163 ASN 136 164 HIS 137 165 ASN 138 166 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 3ZFJ "N-terminal Domain Of Pneumococcal Phtd Protein With Bound Zn(ii)" 100.00 138 100.00 100.00 1.09e-92 EMBL CAR68753 "pneumococcal histidine triad protein D (bvh-11-2) [Streptococcus pneumoniae ATCC 700669]" 100.00 838 99.28 99.28 2.94e-86 EMBL CBW34555 "pneumococcal histidine triad protein D (bvh-11-2) [Streptococcus pneumoniae INV200]" 98.55 839 97.79 97.79 1.18e-82 EMBL CBW36545 "Pneumococcal histidine triad protein [Streptococcus pneumoniae INV104]" 100.00 841 99.28 99.28 2.45e-86 EMBL CEO61225 "pneumococcal histidine triad protein D [Streptococcus pneumoniae]" 100.00 825 97.10 98.55 3.28e-84 EMBL CEO63999 "pneumococcal histidine triad protein D [Streptococcus pneumoniae]" 100.00 825 97.10 98.55 3.28e-84 GB AAK06759 "pneumococcal histidine triad protein B precursor [Streptococcus pneumoniae]" 100.00 819 97.10 98.55 3.72e-84 GB AAK06760 "pneumococcal histidine triad protein D precursor [Streptococcus pneumoniae]" 98.55 839 98.53 98.53 1.04e-83 GB AAK75120 "conserved hypothetical protein [Streptococcus pneumoniae TIGR4]" 98.55 839 98.53 98.53 1.04e-83 GB AAK75283 "conserved domain protein [Streptococcus pneumoniae TIGR4]" 100.00 819 97.10 98.55 2.81e-84 GB AAK99711 "Pneumococcal histidine triad protein D precursor [Streptococcus pneumoniae R6]" 100.00 853 99.28 99.28 3.04e-86 REF NP_358501 "pneumococcal histidine triad protein D [Streptococcus pneumoniae R6]" 100.00 853 99.28 99.28 3.04e-86 REF WP_000279427 "hypothetical protein [Streptococcus pneumoniae]" 98.55 828 97.79 97.79 9.86e-83 REF WP_000279428 "hypothetical protein [Streptococcus pneumoniae]" 100.00 808 97.10 98.55 2.49e-84 REF WP_000700283 "hypothetical protein [Streptococcus pneumoniae]" 100.00 848 97.83 99.28 3.49e-85 REF WP_000700284 "hypothetical protein [Streptococcus pneumoniae]" 100.00 821 97.83 99.28 2.23e-85 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $PNEUMOCOCCAL_HISTIDINE_TRIAD_PROTEIN_D 'Streptococcus pneumoniae' 1313 Bacteria . Streptococcus pneumoniae D39 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Cell_line _Vector_type _Vector_name _Details $PNEUMOCOCCAL_HISTIDINE_TRIAD_PROTEIN_D 'recombinant technology' 'Escherichia coli' Escherichia coli . BL21(DE3)RIL n/a pLIM09-t-phtD 'pET-derived vector' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'U15N-U13C-t-PhtD 0.8 mmol/l' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PNEUMOCOCCAL_HISTIDINE_TRIAD_PROTEIN_D 0.8 mM '[U-13C; U-15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 't-PhtD 0.8 mmol/l' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PNEUMOCOCCAL_HISTIDINE_TRIAD_PROTEIN_D 0.8 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address PBBe . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version any loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task 'data analysis' stop_ _Details 'REFINEMENT DETAILS CAN BE FOUND IN ENTRY CITATION' save_ save_CYANA _Saveframe_category software _Name CYANA _Version any loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian_VNMRS800-800 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS800 _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label $sample_1 save_ save_13C-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _Sample_label $sample_1 save_ save_3D-15N-NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-15N-NOESY _Sample_label $sample_1 save_ save_3D-13C-NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-13C-NOESY _Sample_label $sample_1 save_ save_2D-NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-NOESY _Sample_label $sample_2 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1_1 _Saveframe_category sample_conditions _Details 'pH [6.3], temp [308], pressure [0.0], ionStrength [0.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.0 . mM pH 6.300 . pH pressure 1 . atm temperature 308.000 . K stop_ save_ save_sample_conditions_1_1_2 _Saveframe_category sample_conditions _Details 'pH [6.3], temp [308], pressure [0.0], ionStrength [50.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50.000 . mM pH 6.300 . pH pressure 1 . atm temperature 308.000 . 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 external indirect . . . 0.251449519 DSS H 1 'methyl protons' ppm 0.00 external indirect . . . 1 DSS N 15 'methyl protons' ppm 0.00 external indirect . . . 0.10132912 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 _Saveframe_category assigned_chemical_shifts _Details ; Origin nmrView file /data/people/bersch/Documents/PhtD/NMR/zn_phtd/ppm_structure.out Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/3zfj/ebi/zn_t_phtd_ccp2.str.csh ; loop_ _Experiment_label 15N-HSQC 13C-HSQC 3D-15N-NOESY 3D-13C-NOESY 2D-NOESY stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1_1_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PNEUMOCOCCAL HISTIDINE TRIAD PROTEIN D' _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 39 11 VAL C C 175.787 0.1 1 2 40 12 SER HA H 4.430 0.01 1 3 40 12 SER HB2 H 3.741 0.01 1 4 40 12 SER HB3 H 3.741 0.01 1 5 40 12 SER C C 173.843 0.1 1 6 40 12 SER CA C 57.930 0.1 1 7 40 12 SER CB C 63.979 0.1 1 8 40 12 SER N N 119.006 0.1 1 9 41 13 TYR H H 8.086 0.01 1 10 41 13 TYR HA H 4.536 0.01 1 11 41 13 TYR HB2 H 2.842 0.01 2 12 41 13 TYR HB3 H 2.940 0.01 2 13 41 13 TYR HD1 H 6.987 0.01 3 14 41 13 TYR HD2 H 6.987 0.01 3 15 41 13 TYR HE1 H 6.739 0.01 3 16 41 13 TYR HE2 H 6.739 0.01 3 17 41 13 TYR C C 175.378 0.1 1 18 41 13 TYR CA C 57.816 0.1 1 19 41 13 TYR CB C 38.858 0.1 1 20 41 13 TYR CD1 C 133.473 0.1 3 21 41 13 TYR CD2 C 133.473 0.1 3 22 41 13 TYR CE1 C 118.730 0.1 3 23 41 13 TYR CE2 C 118.730 0.1 3 24 41 13 TYR N N 122.233 0.1 1 25 42 14 ILE H H 7.899 0.01 1 26 42 14 ILE HA H 4.083 0.01 1 27 42 14 ILE HB H 1.724 0.01 1 28 42 14 ILE HG12 H 1.056 0.01 2 29 42 14 ILE HG13 H 1.362 0.01 2 30 42 14 ILE HG2 H 0.776 0.01 1 31 42 14 ILE HD1 H 0.757 0.01 1 32 42 14 ILE C C 175.367 0.1 1 33 42 14 ILE CA C 60.946 0.1 1 34 42 14 ILE CB C 38.991 0.1 1 35 42 14 ILE CG1 C 27.094 0.1 1 36 42 14 ILE CG2 C 17.418 0.1 1 37 42 14 ILE CD1 C 12.995 0.1 1 38 42 14 ILE N N 121.440 0.1 1 39 43 15 ASP H H 8.107 0.01 1 40 43 15 ASP HA H 4.499 0.01 1 41 43 15 ASP HB2 H 2.575 0.01 2 42 43 15 ASP HB3 H 2.639 0.01 2 43 43 15 ASP C C 176.505 0.1 1 44 43 15 ASP CA C 54.423 0.1 1 45 43 15 ASP CB C 41.412 0.1 1 46 43 15 ASP N N 123.608 0.1 1 47 44 16 GLY H H 8.124 0.01 1 48 44 16 GLY HA2 H 3.808 0.01 2 49 44 16 GLY HA3 H 3.887 0.01 2 50 44 16 GLY C C 174.076 0.1 1 51 44 16 GLY CA C 45.542 0.1 1 52 44 16 GLY N N 109.194 0.1 1 53 45 17 ASP H H 8.156 0.01 1 54 45 17 ASP HA H 4.505 0.01 1 55 45 17 ASP HB2 H 2.586 0.01 2 56 45 17 ASP HB3 H 2.617 0.01 2 57 45 17 ASP C C 176.602 0.1 1 58 45 17 ASP CA C 54.599 0.1 1 59 45 17 ASP CB C 41.154 0.1 1 60 45 17 ASP N N 120.349 0.1 1 61 46 18 GLN H H 8.191 0.01 1 62 46 18 GLN HA H 4.121 0.01 1 63 46 18 GLN HB2 H 1.861 0.01 2 64 46 18 GLN HB3 H 2.025 0.01 2 65 46 18 GLN HG2 H 2.202 0.01 1 66 46 18 GLN HG3 H 2.202 0.01 1 67 46 18 GLN C C 175.938 0.1 1 68 46 18 GLN CA C 56.145 0.1 1 69 46 18 GLN CB C 28.894 0.1 1 70 46 18 GLN CG C 33.735 0.1 1 71 46 18 GLN N N 120.075 0.1 1 72 47 19 ALA H H 8.091 0.01 1 73 47 19 ALA HA H 4.132 0.01 1 74 47 19 ALA HB H 1.282 0.01 1 75 47 19 ALA C C 178.142 0.1 1 76 47 19 ALA CA C 52.933 0.1 1 77 47 19 ALA CB C 18.882 0.1 1 78 47 19 ALA N N 123.517 0.1 1 79 48 20 GLY H H 8.104 0.01 1 80 48 20 GLY HA2 H 3.765 0.01 1 81 48 20 GLY HA3 H 3.765 0.01 1 82 48 20 GLY C C 173.896 0.1 1 83 48 20 GLY CA C 45.329 0.1 1 84 48 20 GLY N N 107.182 0.1 1 85 49 21 GLN H H 7.687 0.01 1 86 49 21 GLN HA H 4.153 0.01 1 87 49 21 GLN HB2 H 1.712 0.01 2 88 49 21 GLN HB3 H 1.782 0.01 2 89 49 21 GLN HG2 H 2.100 0.01 1 90 49 21 GLN HG3 H 2.100 0.01 1 91 49 21 GLN C C 175.198 0.1 1 92 49 21 GLN CA C 55.452 0.1 1 93 49 21 GLN CB C 29.476 0.1 1 94 49 21 GLN CG C 33.681 0.1 1 95 49 21 GLN N N 119.424 0.1 1 96 50 22 LYS H H 8.177 0.01 1 97 50 22 LYS HA H 4.243 0.01 1 98 50 22 LYS HB2 H 1.685 0.01 2 99 50 22 LYS HB3 H 1.771 0.01 2 100 50 22 LYS HG2 H 1.398 0.01 1 101 50 22 LYS HG3 H 1.398 0.01 1 102 50 22 LYS HD2 H 1.638 0.01 1 103 50 22 LYS HD3 H 1.638 0.01 1 104 50 22 LYS HE2 H 2.972 0.01 1 105 50 22 LYS HE3 H 2.972 0.01 1 106 50 22 LYS C C 175.923 0.1 1 107 50 22 LYS CA C 55.922 0.1 1 108 50 22 LYS CB C 33.098 0.1 1 109 50 22 LYS CG C 24.566 0.1 1 110 50 22 LYS CD C 29.312 0.1 1 111 50 22 LYS CE C 42.136 0.1 1 112 50 22 LYS N N 122.844 0.1 1 113 51 23 ALA H H 8.365 0.01 1 114 51 23 ALA HA H 4.350 0.01 1 115 51 23 ALA HB H 1.234 0.01 1 116 51 23 ALA C C 178.399 0.1 1 117 51 23 ALA CA C 51.802 0.1 1 118 51 23 ALA CB C 19.383 0.1 1 119 51 23 ALA N N 126.177 0.1 1 120 52 24 GLU H H 8.571 0.01 1 121 52 24 GLU HA H 4.256 0.01 1 122 52 24 GLU HB2 H 1.704 0.01 1 123 52 24 GLU HB3 H 1.704 0.01 1 124 52 24 GLU HG2 H 2.340 0.01 2 125 52 24 GLU HG3 H 1.940 0.01 2 126 52 24 GLU C C 176.846 0.1 1 127 52 24 GLU CA C 55.764 0.1 1 128 52 24 GLU CB C 29.823 0.1 1 129 52 24 GLU CG C 34.941 0.1 1 130 52 24 GLU N N 119.744 0.1 1 131 53 25 ASN H H 8.839 0.01 1 132 53 25 ASN HA H 4.879 0.01 1 133 53 25 ASN HB2 H 2.795 0.01 2 134 53 25 ASN HB3 H 2.843 0.01 2 135 53 25 ASN C C 174.684 0.1 1 136 53 25 ASN CA C 53.357 0.1 1 137 53 25 ASN CB C 39.223 0.1 1 138 53 25 ASN N N 119.343 0.1 1 139 54 26 LEU H H 7.507 0.01 1 140 54 26 LEU HA H 4.721 0.01 1 141 54 26 LEU HB2 H 1.688 0.01 1 142 54 26 LEU HB3 H 1.688 0.01 1 143 54 26 LEU HG H 1.695 0.01 1 144 54 26 LEU HD1 H 0.878 0.01 2 145 54 26 LEU HD2 H 0.831 0.01 2 146 54 26 LEU C C 176.999 0.1 1 147 54 26 LEU CA C 53.724 0.1 1 148 54 26 LEU CB C 44.901 0.1 1 149 54 26 LEU CG C 26.939 0.1 1 150 54 26 LEU CD1 C 22.618 0.1 2 151 54 26 LEU CD2 C 25.568 0.1 2 152 54 26 LEU N N 120.659 0.1 1 153 55 27 THR H H 8.219 0.01 1 154 55 27 THR HA H 4.491 0.01 1 155 55 27 THR HB H 4.578 0.01 1 156 55 27 THR HG2 H 1.385 0.01 1 157 55 27 THR CA C 60.426 0.1 1 158 55 27 THR CB C 68.259 0.1 1 159 55 27 THR CG2 C 22.366 0.1 1 160 55 27 THR N N 110.667 0.1 1 161 56 28 PRO HA H 4.244 0.01 1 162 56 28 PRO HB2 H 1.531 0.01 2 163 56 28 PRO HB3 H 1.707 0.01 2 164 56 28 PRO HG2 H 0.650 0.01 2 165 56 28 PRO HG3 H 1.706 0.01 2 166 56 28 PRO HD2 H 3.173 0.01 2 167 56 28 PRO HD3 H 3.625 0.01 2 168 56 28 PRO C C 178.625 0.1 1 169 56 28 PRO CA C 65.684 0.1 1 170 56 28 PRO CB C 30.736 0.1 1 171 56 28 PRO CG C 27.196 0.1 1 172 56 28 PRO CD C 49.851 0.1 1 173 57 29 ASP H H 8.191 0.01 1 174 57 29 ASP HA H 4.242 0.01 1 175 57 29 ASP HB2 H 2.549 0.01 1 176 57 29 ASP HB3 H 2.549 0.01 1 177 57 29 ASP C C 178.775 0.1 1 178 57 29 ASP CA C 57.180 0.1 1 179 57 29 ASP CB C 40.670 0.1 1 180 57 29 ASP N N 113.999 0.1 1 181 58 30 GLU H H 7.520 0.01 1 182 58 30 GLU HA H 3.976 0.01 1 183 58 30 GLU HB2 H 2.018 0.01 2 184 58 30 GLU HB3 H 2.340 0.01 2 185 58 30 GLU HG2 H 2.260 0.01 2 186 58 30 GLU HG3 H 2.335 0.01 2 187 58 30 GLU C C 179.404 0.1 1 188 58 30 GLU CA C 59.125 0.1 1 189 58 30 GLU CB C 30.520 0.1 1 190 58 30 GLU CG C 37.084 0.1 1 191 58 30 GLU N N 120.365 0.1 1 192 59 31 VAL H H 8.252 0.01 1 193 59 31 VAL HA H 3.414 0.01 1 194 59 31 VAL HB H 1.906 0.01 1 195 59 31 VAL HG1 H 0.087 0.01 2 196 59 31 VAL HG2 H 0.931 0.01 2 197 59 31 VAL C C 178.341 0.1 1 198 59 31 VAL CA C 66.990 0.1 1 199 59 31 VAL CB C 31.687 0.1 1 200 59 31 VAL CG1 C 20.118 0.1 2 201 59 31 VAL CG2 C 23.813 0.1 2 202 59 31 VAL N N 122.213 0.1 1 203 60 32 SER H H 8.448 0.01 1 204 60 32 SER HA H 4.154 0.01 1 205 60 32 SER HB2 H 4.028 0.01 2 206 60 32 SER HB3 H 4.093 0.01 2 207 60 32 SER C C 177.452 0.1 1 208 60 32 SER CA C 62.845 0.1 1 209 60 32 SER CB C 62.872 0.1 1 210 60 32 SER N N 114.838 0.1 1 211 61 33 LYS H H 7.946 0.01 1 212 61 33 LYS HA H 4.049 0.01 1 213 61 33 LYS HB2 H 1.880 0.01 1 214 61 33 LYS HB3 H 1.880 0.01 1 215 61 33 LYS HG2 H 1.416 0.01 2 216 61 33 LYS HG3 H 1.542 0.01 2 217 61 33 LYS HD2 H 1.637 0.01 1 218 61 33 LYS HD3 H 1.637 0.01 1 219 61 33 LYS C C 178.620 0.1 1 220 61 33 LYS CA C 59.235 0.1 1 221 61 33 LYS CB C 32.597 0.1 1 222 61 33 LYS CG C 25.202 0.1 1 223 61 33 LYS CD C 29.042 0.1 1 224 61 33 LYS N N 122.429 0.1 1 225 62 34 ARG H H 8.030 0.01 1 226 62 34 ARG HA H 4.086 0.01 1 227 62 34 ARG HB2 H 1.927 0.01 1 228 62 34 ARG HB3 H 1.927 0.01 1 229 62 34 ARG HG2 H 1.712 0.01 2 230 62 34 ARG HG3 H 1.793 0.01 2 231 62 34 ARG HD2 H 3.107 0.01 2 232 62 34 ARG HD3 H 3.142 0.01 2 233 62 34 ARG C C 178.591 0.1 1 234 62 34 ARG CA C 58.688 0.1 1 235 62 34 ARG CB C 30.264 0.1 1 236 62 34 ARG CG C 27.362 0.1 1 237 62 34 ARG CD C 43.749 0.1 1 238 62 34 ARG N N 118.487 0.1 1 239 63 35 GLU H H 7.975 0.01 1 240 63 35 GLU HA H 4.186 0.01 1 241 63 35 GLU HB2 H 2.131 0.01 2 242 63 35 GLU HB3 H 2.374 0.01 2 243 63 35 GLU HG2 H 2.338 0.01 2 244 63 35 GLU HG3 H 2.861 0.01 2 245 63 35 GLU C C 178.624 0.1 1 246 63 35 GLU CA C 58.080 0.1 1 247 63 35 GLU CB C 30.957 0.1 1 248 63 35 GLU CG C 36.125 0.1 1 249 63 35 GLU N N 115.929 0.1 1 250 64 36 GLY H H 7.908 0.01 1 251 64 36 GLY HA2 H 3.891 0.01 2 252 64 36 GLY HA3 H 3.978 0.01 2 253 64 36 GLY C C 174.492 0.1 1 254 64 36 GLY CA C 47.092 0.1 1 255 64 36 GLY N N 105.036 0.1 1 256 65 37 ILE H H 7.627 0.01 1 257 65 37 ILE HA H 4.505 0.01 1 258 65 37 ILE HB H 1.814 0.01 1 259 65 37 ILE HG12 H 0.926 0.01 2 260 65 37 ILE HG13 H 1.164 0.01 2 261 65 37 ILE HG2 H 0.731 0.01 1 262 65 37 ILE HD1 H 0.305 0.01 1 263 65 37 ILE C C 176.048 0.1 1 264 65 37 ILE CA C 60.069 0.1 1 265 65 37 ILE CB C 39.852 0.1 1 266 65 37 ILE CG1 C 26.461 0.1 1 267 65 37 ILE CG2 C 17.630 0.1 1 268 65 37 ILE CD1 C 13.592 0.1 1 269 65 37 ILE N N 113.888 0.1 1 270 66 38 ASN H H 9.018 0.01 1 271 66 38 ASN HA H 4.744 0.01 1 272 66 38 ASN HB2 H 2.712 0.01 2 273 66 38 ASN HB3 H 2.843 0.01 2 274 66 38 ASN C C 174.482 0.1 1 275 66 38 ASN CA C 53.005 0.1 1 276 66 38 ASN CB C 37.581 0.1 1 277 66 38 ASN N N 123.517 0.1 1 278 67 39 ALA H H 7.423 0.01 1 279 67 39 ALA HA H 4.293 0.01 1 280 67 39 ALA HB H 1.243 0.01 1 281 67 39 ALA C C 176.796 0.1 1 282 67 39 ALA CA C 51.945 0.1 1 283 67 39 ALA CB C 20.505 0.1 1 284 67 39 ALA N N 121.861 0.1 1 285 68 40 GLU H H 8.578 0.01 1 286 68 40 GLU HA H 4.253 0.01 1 287 68 40 GLU HB2 H 1.782 0.01 2 288 68 40 GLU HB3 H 2.216 0.01 2 289 68 40 GLU HG2 H 2.167 0.01 1 290 68 40 GLU HG3 H 2.167 0.01 1 291 68 40 GLU C C 177.002 0.1 1 292 68 40 GLU CA C 55.772 0.1 1 293 68 40 GLU CB C 31.568 0.1 1 294 68 40 GLU CG C 37.270 0.1 1 295 68 40 GLU N N 121.526 0.1 1 296 69 41 GLN H H 8.774 0.01 1 297 69 41 GLN HA H 4.614 0.01 1 298 69 41 GLN HB2 H 1.817 0.01 2 299 69 41 GLN HB3 H 1.947 0.01 2 300 69 41 GLN HG2 H 1.315 0.01 2 301 69 41 GLN HG3 H 1.959 0.01 2 302 69 41 GLN HE21 H 7.584 0.01 1 303 69 41 GLN HE22 H 5.172 0.01 1 304 69 41 GLN C C 173.969 0.1 1 305 69 41 GLN CA C 56.462 0.1 1 306 69 41 GLN CB C 27.339 0.1 1 307 69 41 GLN CG C 33.186 0.1 1 308 69 41 GLN N N 121.057 0.1 1 309 69 41 GLN NE2 N 111.249 0.1 1 310 70 42 ILE H H 8.386 0.01 1 311 70 42 ILE HA H 4.099 0.01 1 312 70 42 ILE HB H 1.669 0.01 1 313 70 42 ILE HG12 H 0.625 0.01 2 314 70 42 ILE HG13 H 1.577 0.01 2 315 70 42 ILE HG2 H 0.594 0.01 1 316 70 42 ILE HD1 H 0.832 0.01 1 317 70 42 ILE C C 175.924 0.1 1 318 70 42 ILE CA C 60.722 0.1 1 319 70 42 ILE CB C 40.172 0.1 1 320 70 42 ILE CG1 C 27.796 0.1 1 321 70 42 ILE CG2 C 17.303 0.1 1 322 70 42 ILE CD1 C 14.335 0.1 1 323 70 42 ILE N N 124.834 0.1 1 324 71 43 VAL H H 10.055 0.01 1 325 71 43 VAL HA H 4.276 0.01 1 326 71 43 VAL HB H 2.086 0.01 1 327 71 43 VAL HG1 H 0.872 0.01 2 328 71 43 VAL HG2 H 0.965 0.01 2 329 71 43 VAL C C 176.124 0.1 1 330 71 43 VAL CA C 64.633 0.1 1 331 71 43 VAL CB C 32.242 0.1 1 332 71 43 VAL CG1 C 21.573 0.1 2 333 71 43 VAL CG2 C 22.503 0.1 2 334 71 43 VAL N N 129.829 0.1 1 335 72 44 ILE H H 8.825 0.01 1 336 72 44 ILE HA H 4.704 0.01 1 337 72 44 ILE HB H 2.202 0.01 1 338 72 44 ILE HG12 H 1.113 0.01 2 339 72 44 ILE HG13 H 1.277 0.01 2 340 72 44 ILE HG2 H 1.121 0.01 1 341 72 44 ILE HD1 H 0.929 0.01 1 342 72 44 ILE C C 175.698 0.1 1 343 72 44 ILE CA C 61.024 0.1 1 344 72 44 ILE CB C 41.035 0.1 1 345 72 44 ILE CG1 C 26.455 0.1 1 346 72 44 ILE CG2 C 18.827 0.1 1 347 72 44 ILE CD1 C 15.359 0.1 1 348 72 44 ILE N N 117.306 0.1 1 349 73 45 LYS H H 7.667 0.01 1 350 73 45 LYS HA H 4.564 0.01 1 351 73 45 LYS HB2 H 1.560 0.01 2 352 73 45 LYS HB3 H 1.835 0.01 2 353 73 45 LYS HG2 H 1.205 0.01 2 354 73 45 LYS HG3 H 1.457 0.01 2 355 73 45 LYS HD2 H 1.599 0.01 1 356 73 45 LYS HD3 H 1.599 0.01 1 357 73 45 LYS C C 173.405 0.1 1 358 73 45 LYS CA C 56.713 0.1 1 359 73 45 LYS CB C 36.316 0.1 1 360 73 45 LYS CG C 25.176 0.1 1 361 73 45 LYS CD C 29.468 0.1 1 362 73 45 LYS CE C 41.479 0.1 1 363 73 45 LYS N N 122.416 0.1 1 364 74 46 ILE H H 8.575 0.01 1 365 74 46 ILE HA H 4.319 0.01 1 366 74 46 ILE HB H 1.170 0.01 1 367 74 46 ILE HG12 H 0.620 0.01 2 368 74 46 ILE HG13 H 1.376 0.01 2 369 74 46 ILE HG2 H 0.422 0.01 1 370 74 46 ILE HD1 H 0.691 0.01 1 371 74 46 ILE C C 173.452 0.1 1 372 74 46 ILE CA C 61.583 0.1 1 373 74 46 ILE CB C 41.465 0.1 1 374 74 46 ILE CG1 C 26.955 0.1 1 375 74 46 ILE CG2 C 17.929 0.1 1 376 74 46 ILE CD1 C 14.885 0.1 1 377 74 46 ILE N N 126.181 0.1 1 378 75 47 THR H H 8.860 0.01 1 379 75 47 THR HA H 4.731 0.01 1 380 75 47 THR HB H 4.709 0.01 1 381 75 47 THR HG2 H 1.111 0.01 1 382 75 47 THR C C 173.137 0.1 1 383 75 47 THR CA C 59.106 0.1 1 384 75 47 THR CB C 72.114 0.1 1 385 75 47 THR CG2 C 21.335 0.1 1 386 75 47 THR N N 117.026 0.1 1 387 76 48 ASP H H 8.639 0.01 1 388 76 48 ASP HA H 4.543 0.01 1 389 76 48 ASP HB2 H 2.706 0.01 2 390 76 48 ASP HB3 H 2.900 0.01 2 391 76 48 ASP C C 177.557 0.1 1 392 76 48 ASP CA C 56.296 0.1 1 393 76 48 ASP CB C 40.850 0.1 1 394 76 48 ASP N N 115.167 0.1 1 395 77 49 GLN H H 7.892 0.01 1 396 77 49 GLN HA H 4.431 0.01 1 397 77 49 GLN HB2 H 1.931 0.01 2 398 77 49 GLN HB3 H 2.204 0.01 2 399 77 49 GLN HG2 H 2.366 0.01 2 400 77 49 GLN HG3 H 2.440 0.01 2 401 77 49 GLN C C 176.452 0.1 1 402 77 49 GLN CA C 56.342 0.1 1 403 77 49 GLN CB C 30.616 0.1 1 404 77 49 GLN CG C 34.429 0.1 1 405 77 49 GLN N N 114.655 0.1 1 406 78 50 GLY H H 7.578 0.01 1 407 78 50 GLY HA2 H 5.089 0.01 2 408 78 50 GLY HA3 H 4.695 0.01 2 409 78 50 GLY C C 171.303 0.1 1 410 78 50 GLY CA C 47.122 0.1 1 411 78 50 GLY N N 110.466 0.1 1 412 79 51 TYR H H 8.665 0.01 1 413 79 51 TYR HA H 5.201 0.01 1 414 79 51 TYR HB2 H 3.055 0.01 2 415 79 51 TYR HB3 H 3.180 0.01 2 416 79 51 TYR HD1 H 6.744 0.01 3 417 79 51 TYR HD2 H 6.744 0.01 3 418 79 51 TYR HE1 H 6.249 0.01 3 419 79 51 TYR HE2 H 6.249 0.01 3 420 79 51 TYR C C 171.808 0.1 1 421 79 51 TYR CA C 56.269 0.1 1 422 79 51 TYR CB C 39.903 0.1 1 423 79 51 TYR CD1 C 134.143 0.1 3 424 79 51 TYR CD2 C 134.143 0.1 3 425 79 51 TYR CE1 C 118.336 0.1 3 426 79 51 TYR CE2 C 118.336 0.1 3 427 79 51 TYR N N 117.157 0.1 1 428 80 52 VAL H H 8.716 0.01 1 429 80 52 VAL HA H 5.362 0.01 1 430 80 52 VAL HB H 1.833 0.01 1 431 80 52 VAL HG1 H 0.849 0.01 2 432 80 52 VAL HG2 H 0.880 0.01 2 433 80 52 VAL C C 177.446 0.1 1 434 80 52 VAL CA C 59.828 0.1 1 435 80 52 VAL CB C 35.816 0.1 1 436 80 52 VAL CG1 C 21.108 0.1 2 437 80 52 VAL CG2 C 21.987 0.1 2 438 80 52 VAL N N 119.598 0.1 1 439 81 53 THR H H 9.909 0.01 1 440 81 53 THR HA H 5.626 0.01 1 441 81 53 THR HB H 4.099 0.01 1 442 81 53 THR HG2 H 1.347 0.01 1 443 81 53 THR C C 173.712 0.1 1 444 81 53 THR CA C 57.965 0.1 1 445 81 53 THR CB C 70.743 0.1 1 446 81 53 THR CG2 C 23.227 0.1 1 447 81 53 THR N N 116.032 0.1 1 448 82 54 SER H H 9.365 0.01 1 449 82 54 SER HA H 4.588 0.01 1 450 82 54 SER HB2 H 3.725 0.01 2 451 82 54 SER HB3 H 3.909 0.01 2 452 82 54 SER C C 174.367 0.1 1 453 82 54 SER CA C 57.406 0.1 1 454 82 54 SER CB C 64.393 0.1 1 455 82 54 SER N N 115.242 0.1 1 456 83 55 HIS H H 8.397 0.01 1 457 83 55 HIS HA H 5.172 0.01 1 458 83 55 HIS HB2 H 2.284 0.01 2 459 83 55 HIS HB3 H 2.678 0.01 2 460 83 55 HIS HD2 H 6.491 0.01 1 461 83 55 HIS HE1 H 8.181 0.01 1 462 83 55 HIS C C 172.368 0.1 1 463 83 55 HIS CA C 52.537 0.1 1 464 83 55 HIS CB C 33.714 0.1 1 465 83 55 HIS CD2 C 126.646 0.1 1 466 83 55 HIS CE1 C 142.852 0.1 1 467 83 55 HIS N N 128.565 0.1 1 468 83 55 HIS ND1 N 173.830 0.1 1 469 83 55 HIS NE2 N 203.530 0.1 1 470 84 56 GLY H H 8.508 0.01 1 471 84 56 GLY HA2 H 3.440 0.01 2 472 84 56 GLY HA3 H 3.537 0.01 2 473 84 56 GLY C C 174.659 0.1 1 474 84 56 GLY CA C 46.788 0.1 1 475 84 56 GLY N N 113.422 0.1 1 476 85 57 ASP H H 8.496 0.01 1 477 85 57 ASP HA H 4.313 0.01 1 478 85 57 ASP HB2 H 2.626 0.01 2 479 85 57 ASP HB3 H 3.154 0.01 2 480 85 57 ASP C C 175.194 0.1 1 481 85 57 ASP CA C 53.957 0.1 1 482 85 57 ASP CB C 40.594 0.1 1 483 85 57 ASP N N 126.976 0.1 1 484 86 58 HIS H H 7.159 0.01 1 485 86 58 HIS HA H 4.768 0.01 1 486 86 58 HIS HB2 H 2.928 0.01 2 487 86 58 HIS HB3 H 3.348 0.01 2 488 86 58 HIS HD1 H 12.060 0.01 1 489 86 58 HIS HD2 H 5.882 0.01 1 490 86 58 HIS HE1 H 7.361 0.01 1 491 86 58 HIS C C 171.676 0.1 1 492 86 58 HIS CA C 55.476 0.1 1 493 86 58 HIS CB C 29.708 0.1 1 494 86 58 HIS CD2 C 125.747 0.1 1 495 86 58 HIS CE1 C 140.002 0.1 1 496 86 58 HIS N N 117.028 0.1 1 497 86 58 HIS ND1 N 175.343 0.1 1 498 86 58 HIS NE2 N 206.097 0.1 1 499 87 59 TYR H H 8.273 0.01 1 500 87 59 TYR HA H 5.555 0.01 1 501 87 59 TYR HB2 H 2.549 0.01 2 502 87 59 TYR HB3 H 2.996 0.01 2 503 87 59 TYR HD1 H 7.112 0.01 3 504 87 59 TYR HD2 H 7.112 0.01 3 505 87 59 TYR HE1 H 6.733 0.01 3 506 87 59 TYR HE2 H 6.733 0.01 3 507 87 59 TYR C C 174.956 0.1 1 508 87 59 TYR CA C 56.282 0.1 1 509 87 59 TYR CB C 42.148 0.1 1 510 87 59 TYR CD1 C 133.980 0.1 3 511 87 59 TYR CD2 C 133.980 0.1 3 512 87 59 TYR CE1 C 118.258 0.1 3 513 87 59 TYR CE2 C 118.258 0.1 3 514 87 59 TYR N N 117.546 0.1 1 515 88 60 HIS H H 8.769 0.01 1 516 88 60 HIS HA H 4.800 0.01 1 517 88 60 HIS HB2 H 2.436 0.01 2 518 88 60 HIS HB3 H 3.208 0.01 2 519 88 60 HIS HD2 H 6.835 0.01 1 520 88 60 HIS HE1 H 8.229 0.01 1 521 88 60 HIS HE2 H 11.170 0.01 1 522 88 60 HIS C C 171.738 0.1 1 523 88 60 HIS CA C 55.216 0.1 1 524 88 60 HIS CB C 33.837 0.1 1 525 88 60 HIS CD2 C 119.500 0.1 1 526 88 60 HIS CE1 C 141.395 0.1 1 527 88 60 HIS N N 115.564 0.1 1 528 88 60 HIS ND1 N 213.020 0.1 1 529 88 60 HIS NE2 N 168.310 0.1 1 530 89 61 TYR H H 8.816 0.01 1 531 89 61 TYR HA H 5.022 0.01 1 532 89 61 TYR HB2 H 2.610 0.01 2 533 89 61 TYR HB3 H 2.671 0.01 2 534 89 61 TYR HD1 H 6.773 0.01 3 535 89 61 TYR HD2 H 6.773 0.01 3 536 89 61 TYR HE1 H 6.473 0.01 3 537 89 61 TYR HE2 H 6.473 0.01 3 538 89 61 TYR C C 172.568 0.1 1 539 89 61 TYR CA C 56.080 0.1 1 540 89 61 TYR CB C 40.126 0.1 1 541 89 61 TYR CD1 C 133.493 0.1 3 542 89 61 TYR CD2 C 133.493 0.1 3 543 89 61 TYR CE1 C 118.272 0.1 3 544 89 61 TYR CE2 C 118.272 0.1 3 545 89 61 TYR N N 122.343 0.1 1 546 90 62 TYR H H 8.106 0.01 1 547 90 62 TYR HA H 4.476 0.01 1 548 90 62 TYR HB2 H 1.123 0.01 2 549 90 62 TYR HB3 H 2.556 0.01 2 550 90 62 TYR HE1 H 6.529 0.01 3 551 90 62 TYR HE2 H 6.529 0.01 3 552 90 62 TYR C C 174.524 0.1 1 553 90 62 TYR CA C 55.900 0.1 1 554 90 62 TYR CB C 41.054 0.1 1 555 90 62 TYR N N 123.127 0.1 1 556 91 63 ASN H H 8.669 0.01 1 557 91 63 ASN HA H 4.959 0.01 1 558 91 63 ASN HB2 H 2.629 0.01 2 559 91 63 ASN HB3 H 2.756 0.01 2 560 91 63 ASN C C 176.607 0.1 1 561 91 63 ASN CA C 53.092 0.1 1 562 91 63 ASN CB C 40.545 0.1 1 563 91 63 ASN N N 117.460 0.1 1 564 92 64 GLY H H 8.622 0.01 1 565 92 64 GLY HA2 H 3.797 0.01 2 566 92 64 GLY HA3 H 4.404 0.01 2 567 92 64 GLY C C 173.486 0.1 1 568 92 64 GLY CA C 44.491 0.1 1 569 92 64 GLY N N 110.321 0.1 1 570 93 65 LYS H H 8.076 0.01 1 571 93 65 LYS HA H 4.106 0.01 1 572 93 65 LYS HB2 H 1.535 0.01 2 573 93 65 LYS HB3 H 1.652 0.01 2 574 93 65 LYS HG2 H 1.349 0.01 2 575 93 65 LYS HG3 H 1.467 0.01 2 576 93 65 LYS HD2 H 1.602 0.01 1 577 93 65 LYS HD3 H 1.602 0.01 1 578 93 65 LYS HE2 H 3.018 0.01 1 579 93 65 LYS HE3 H 3.018 0.01 1 580 93 65 LYS C C 176.988 0.1 1 581 93 65 LYS CA C 55.436 0.1 1 582 93 65 LYS CB C 33.524 0.1 1 583 93 65 LYS CG C 25.582 0.1 1 584 93 65 LYS CD C 28.939 0.1 1 585 93 65 LYS CE C 42.538 0.1 1 586 93 65 LYS N N 117.118 0.1 1 587 94 66 VAL H H 9.053 0.01 1 588 94 66 VAL HA H 2.929 0.01 1 589 94 66 VAL HB H 1.564 0.01 1 590 94 66 VAL HG1 H 0.459 0.01 2 591 94 66 VAL HG2 H 0.566 0.01 2 592 94 66 VAL CA C 60.980 0.1 1 593 94 66 VAL CB C 32.628 0.1 1 594 94 66 VAL CG1 C 21.279 0.1 2 595 94 66 VAL CG2 C 23.236 0.1 2 596 94 66 VAL N N 124.487 0.1 1 597 95 67 PRO HA H 4.334 0.01 1 598 95 67 PRO HB2 H 1.830 0.01 2 599 95 67 PRO HB3 H 2.318 0.01 2 600 95 67 PRO HG2 H 1.762 0.01 2 601 95 67 PRO HG3 H 1.843 0.01 2 602 95 67 PRO HD2 H 2.825 0.01 2 603 95 67 PRO HD3 H 3.763 0.01 2 604 95 67 PRO C C 176.073 0.1 1 605 95 67 PRO CA C 62.380 0.1 1 606 95 67 PRO CB C 33.057 0.1 1 607 95 67 PRO CG C 28.062 0.1 1 608 95 67 PRO CD C 52.079 0.1 1 609 96 68 TYR H H 8.329 0.01 1 610 96 68 TYR HA H 4.032 0.01 1 611 96 68 TYR HB2 H 2.817 0.01 2 612 96 68 TYR HB3 H 3.193 0.01 2 613 96 68 TYR HD1 H 6.922 0.01 3 614 96 68 TYR HD2 H 6.922 0.01 3 615 96 68 TYR HE1 H 6.628 0.01 3 616 96 68 TYR HE2 H 6.628 0.01 3 617 96 68 TYR C C 176.641 0.1 1 618 96 68 TYR CA C 61.924 0.1 1 619 96 68 TYR CB C 39.677 0.1 1 620 96 68 TYR CD1 C 134.160 0.1 3 621 96 68 TYR CD2 C 134.160 0.1 3 622 96 68 TYR CE1 C 118.396 0.1 3 623 96 68 TYR CE2 C 118.396 0.1 3 624 96 68 TYR N N 119.951 0.1 1 625 97 69 ASP H H 8.233 0.01 1 626 97 69 ASP HA H 4.561 0.01 1 627 97 69 ASP HB2 H 2.711 0.01 2 628 97 69 ASP HB3 H 2.787 0.01 2 629 97 69 ASP C C 175.386 0.1 1 630 97 69 ASP CA C 52.920 0.1 1 631 97 69 ASP CB C 40.065 0.1 1 632 97 69 ASP N N 113.554 0.1 1 633 98 70 ALA H H 7.208 0.01 1 634 98 70 ALA HA H 3.922 0.01 1 635 98 70 ALA HB H 1.053 0.01 1 636 98 70 ALA C C 175.584 0.1 1 637 98 70 ALA CA C 52.808 0.1 1 638 98 70 ALA CB C 20.444 0.1 1 639 98 70 ALA N N 121.273 0.1 1 640 99 71 ILE H H 8.471 0.01 1 641 99 71 ILE HA H 4.425 0.01 1 642 99 71 ILE HB H 1.957 0.01 1 643 99 71 ILE HG12 H 1.218 0.01 2 644 99 71 ILE HG13 H 1.472 0.01 2 645 99 71 ILE HG2 H 0.648 0.01 1 646 99 71 ILE HD1 H 0.746 0.01 1 647 99 71 ILE C C 176.205 0.1 1 648 99 71 ILE CA C 59.430 0.1 1 649 99 71 ILE CB C 36.894 0.1 1 650 99 71 ILE CG1 C 27.337 0.1 1 651 99 71 ILE CG2 C 20.826 0.1 1 652 99 71 ILE CD1 C 11.535 0.1 1 653 99 71 ILE N N 121.648 0.1 1 654 100 72 ILE H H 8.823 0.01 1 655 100 72 ILE HA H 4.355 0.01 1 656 100 72 ILE HB H 1.685 0.01 1 657 100 72 ILE HG12 H 1.020 0.01 2 658 100 72 ILE HG13 H 1.185 0.01 2 659 100 72 ILE HG2 H 0.864 0.01 1 660 100 72 ILE HD1 H 0.496 0.01 1 661 100 72 ILE C C 174.816 0.1 1 662 100 72 ILE CA C 60.153 0.1 1 663 100 72 ILE CB C 41.472 0.1 1 664 100 72 ILE CG1 C 27.062 0.1 1 665 100 72 ILE CG2 C 18.227 0.1 1 666 100 72 ILE CD1 C 12.570 0.1 1 667 100 72 ILE N N 125.772 0.1 1 668 101 73 SER H H 8.279 0.01 1 669 101 73 SER HA H 4.422 0.01 1 670 101 73 SER HB2 H 3.917 0.01 2 671 101 73 SER HB3 H 3.999 0.01 2 672 101 73 SER C C 176.550 0.1 1 673 101 73 SER CA C 57.503 0.1 1 674 101 73 SER CB C 64.558 0.1 1 675 101 73 SER N N 118.070 0.1 1 676 102 74 GLU H H 9.039 0.01 1 677 102 74 GLU HA H 4.002 0.01 1 678 102 74 GLU HB2 H 1.883 0.01 2 679 102 74 GLU HB3 H 2.163 0.01 2 680 102 74 GLU HG2 H 2.182 0.01 2 681 102 74 GLU HG3 H 2.477 0.01 2 682 102 74 GLU C C 177.489 0.1 1 683 102 74 GLU CA C 58.307 0.1 1 684 102 74 GLU CB C 28.765 0.1 1 685 102 74 GLU CG C 35.330 0.1 1 686 102 74 GLU N N 126.329 0.1 1 687 103 75 GLU H H 8.555 0.01 1 688 103 75 GLU HA H 4.199 0.01 1 689 103 75 GLU HB2 H 2.025 0.01 2 690 103 75 GLU HB3 H 2.178 0.01 2 691 103 75 GLU HG2 H 2.236 0.01 2 692 103 75 GLU HG3 H 2.291 0.01 2 693 103 75 GLU C C 177.557 0.1 1 694 103 75 GLU CA C 58.420 0.1 1 695 103 75 GLU CB C 30.060 0.1 1 696 103 75 GLU CG C 37.830 0.1 1 697 103 75 GLU N N 119.945 0.1 1 698 104 76 LEU H H 7.701 0.01 1 699 104 76 LEU HA H 4.553 0.01 1 700 104 76 LEU HB2 H 1.558 0.01 2 701 104 76 LEU HB3 H 1.798 0.01 2 702 104 76 LEU HG H 1.574 0.01 1 703 104 76 LEU HD1 H 0.835 0.01 2 704 104 76 LEU HD2 H 0.722 0.01 2 705 104 76 LEU C C 177.012 0.1 1 706 104 76 LEU CA C 54.680 0.1 1 707 104 76 LEU CB C 43.158 0.1 1 708 104 76 LEU CG C 27.602 0.1 1 709 104 76 LEU CD1 C 23.482 0.1 2 710 104 76 LEU CD2 C 26.432 0.1 2 711 104 76 LEU N N 117.271 0.1 1 712 105 77 LEU H H 7.370 0.01 1 713 105 77 LEU HA H 4.726 0.01 1 714 105 77 LEU HB2 H 1.415 0.01 2 715 105 77 LEU HB3 H 1.726 0.01 2 716 105 77 LEU HG H 1.712 0.01 1 717 105 77 LEU HD1 H 0.801 0.01 2 718 105 77 LEU HD2 H 0.979 0.01 2 719 105 77 LEU C C 178.178 0.1 1 720 105 77 LEU CA C 55.177 0.1 1 721 105 77 LEU CB C 42.607 0.1 1 722 105 77 LEU CG C 27.367 0.1 1 723 105 77 LEU CD1 C 23.475 0.1 2 724 105 77 LEU CD2 C 25.616 0.1 2 725 105 77 LEU N N 118.795 0.1 1 726 106 78 MET H H 8.596 0.01 1 727 106 78 MET HA H 4.484 0.01 1 728 106 78 MET HB2 H 1.532 0.01 2 729 106 78 MET HB3 H 1.967 0.01 2 730 106 78 MET HG2 H 1.942 0.01 2 731 106 78 MET HG3 H 2.360 0.01 2 732 106 78 MET HE H 0.658 0.01 1 733 106 78 MET C C 175.203 0.1 1 734 106 78 MET CA C 55.021 0.1 1 735 106 78 MET CB C 29.822 0.1 1 736 106 78 MET CG C 31.478 0.1 1 737 106 78 MET CE C 14.780 0.1 1 738 106 78 MET N N 122.575 0.1 1 739 107 79 LYS H H 8.809 0.01 1 740 107 79 LYS HA H 4.525 0.01 1 741 107 79 LYS HB2 H 1.642 0.01 2 742 107 79 LYS HB3 H 1.984 0.01 2 743 107 79 LYS HG2 H 1.343 0.01 2 744 107 79 LYS HG3 H 1.426 0.01 2 745 107 79 LYS C C 175.943 0.1 1 746 107 79 LYS CA C 55.442 0.1 1 747 107 79 LYS CB C 33.780 0.1 1 748 107 79 LYS CG C 24.571 0.1 1 749 107 79 LYS CD C 29.119 0.1 1 750 107 79 LYS CE C 42.141 0.1 1 751 107 79 LYS N N 129.143 0.1 1 752 108 80 ASP H H 6.959 0.01 1 753 108 80 ASP HA H 4.751 0.01 1 754 108 80 ASP HB2 H 2.621 0.01 2 755 108 80 ASP HB3 H 3.097 0.01 2 756 108 80 ASP CA C 52.066 0.1 1 757 108 80 ASP CB C 42.048 0.1 1 758 108 80 ASP N N 122.355 0.1 1 759 109 81 PRO HA H 4.474 0.01 1 760 109 81 PRO HB2 H 1.993 0.01 2 761 109 81 PRO HB3 H 2.359 0.01 2 762 109 81 PRO HG2 H 1.943 0.01 2 763 109 81 PRO HG3 H 2.072 0.01 2 764 109 81 PRO HD2 H 4.025 0.01 2 765 109 81 PRO HD3 H 4.113 0.01 2 766 109 81 PRO C C 177.170 0.1 1 767 109 81 PRO CA C 64.050 0.1 1 768 109 81 PRO CB C 32.145 0.1 1 769 109 81 PRO CG C 26.882 0.1 1 770 109 81 PRO CD C 51.243 0.1 1 771 110 82 ASN H H 8.553 0.01 1 772 110 82 ASN HA H 4.661 0.01 1 773 110 82 ASN HB2 H 2.757 0.01 2 774 110 82 ASN HB3 H 2.840 0.01 2 775 110 82 ASN C C 175.364 0.1 1 776 110 82 ASN CA C 53.195 0.1 1 777 110 82 ASN CB C 39.046 0.1 1 778 110 82 ASN N N 115.254 0.1 1 779 111 83 TYR H H 7.440 0.01 1 780 111 83 TYR HA H 4.124 0.01 1 781 111 83 TYR HB2 H 2.788 0.01 2 782 111 83 TYR HB3 H 3.074 0.01 2 783 111 83 TYR HD1 H 6.819 0.01 3 784 111 83 TYR HD2 H 6.819 0.01 3 785 111 83 TYR HE1 H 6.254 0.01 3 786 111 83 TYR HE2 H 6.254 0.01 3 787 111 83 TYR C C 174.562 0.1 1 788 111 83 TYR CA C 59.977 0.1 1 789 111 83 TYR CB C 38.998 0.1 1 790 111 83 TYR CD1 C 132.915 0.1 3 791 111 83 TYR CD2 C 132.915 0.1 3 792 111 83 TYR CE1 C 118.977 0.1 3 793 111 83 TYR CE2 C 118.977 0.1 3 794 111 83 TYR N N 121.757 0.1 1 795 112 84 GLN H H 7.093 0.01 1 796 112 84 GLN HA H 4.111 0.01 1 797 112 84 GLN HB2 H 1.541 0.01 2 798 112 84 GLN HB3 H 1.666 0.01 2 799 112 84 GLN HG2 H 2.084 0.01 2 800 112 84 GLN HG3 H 2.136 0.01 2 801 112 84 GLN C C 172.942 0.1 1 802 112 84 GLN CA C 53.098 0.1 1 803 112 84 GLN CB C 30.269 0.1 1 804 112 84 GLN CG C 33.408 0.1 1 805 112 84 GLN N N 128.529 0.1 1 806 113 85 LEU H H 7.714 0.01 1 807 113 85 LEU HA H 3.753 0.01 1 808 113 85 LEU HB2 H 0.704 0.01 2 809 113 85 LEU HB3 H 1.364 0.01 2 810 113 85 LEU HG H 1.009 0.01 1 811 113 85 LEU HD1 H 0.415 0.01 2 812 113 85 LEU HD2 H 0.514 0.01 2 813 113 85 LEU C C 176.292 0.1 1 814 113 85 LEU CA C 55.987 0.1 1 815 113 85 LEU CB C 41.682 0.1 1 816 113 85 LEU CG C 26.354 0.1 1 817 113 85 LEU CD1 C 23.260 0.1 2 818 113 85 LEU CD2 C 26.151 0.1 2 819 113 85 LEU N N 124.987 0.1 1 820 114 86 LYS H H 6.761 0.01 1 821 114 86 LYS HA H 4.579 0.01 1 822 114 86 LYS HB2 H 1.634 0.01 2 823 114 86 LYS HB3 H 1.734 0.01 2 824 114 86 LYS HG2 H 1.343 0.01 1 825 114 86 LYS HG3 H 1.343 0.01 1 826 114 86 LYS HD2 H 1.622 0.01 2 827 114 86 LYS HD3 H 1.678 0.01 2 828 114 86 LYS C C 176.806 0.1 1 829 114 86 LYS CA C 53.887 0.1 1 830 114 86 LYS CB C 34.685 0.1 1 831 114 86 LYS CG C 23.380 0.1 1 832 114 86 LYS CD C 28.937 0.1 1 833 114 86 LYS N N 124.478 0.1 1 834 115 87 ASP H H 8.632 0.01 1 835 115 87 ASP HA H 4.085 0.01 1 836 115 87 ASP HB2 H 2.571 0.01 1 837 115 87 ASP HB3 H 2.571 0.01 1 838 115 87 ASP C C 178.654 0.1 1 839 115 87 ASP CA C 57.538 0.1 1 840 115 87 ASP CB C 39.981 0.1 1 841 115 87 ASP N N 123.392 0.1 1 842 116 88 SER H H 8.054 0.01 1 843 116 88 SER HA H 4.172 0.01 1 844 116 88 SER HB2 H 3.822 0.01 2 845 116 88 SER HB3 H 4.057 0.01 2 846 116 88 SER C C 175.082 0.1 1 847 116 88 SER CA C 59.927 0.1 1 848 116 88 SER CB C 62.619 0.1 1 849 116 88 SER N N 111.402 0.1 1 850 117 89 ASP H H 7.696 0.01 1 851 117 89 ASP HA H 4.779 0.01 1 852 117 89 ASP HB2 H 2.765 0.01 2 853 117 89 ASP HB3 H 2.804 0.01 2 854 117 89 ASP C C 176.467 0.1 1 855 117 89 ASP CA C 54.925 0.1 1 856 117 89 ASP CB C 41.095 0.1 1 857 117 89 ASP N N 121.033 0.1 1 858 118 90 ILE H H 7.157 0.01 1 859 118 90 ILE HA H 3.655 0.01 1 860 118 90 ILE HB H 1.799 0.01 1 861 118 90 ILE HG12 H 0.193 0.01 2 862 118 90 ILE HG13 H 1.570 0.01 2 863 118 90 ILE HG2 H 0.770 0.01 1 864 118 90 ILE HD1 H 0.229 0.01 1 865 118 90 ILE C C 176.106 0.1 1 866 118 90 ILE CA C 64.587 0.1 1 867 118 90 ILE CB C 39.127 0.1 1 868 118 90 ILE CG1 C 28.658 0.1 1 869 118 90 ILE CG2 C 17.405 0.1 1 870 118 90 ILE CD1 C 12.942 0.1 1 871 118 90 ILE N N 118.717 0.1 1 872 119 91 VAL H H 9.488 0.01 1 873 119 91 VAL HA H 4.112 0.01 1 874 119 91 VAL HB H 1.976 0.01 1 875 119 91 VAL HG1 H 1.220 0.01 2 876 119 91 VAL HG2 H 1.094 0.01 2 877 119 91 VAL C C 176.379 0.1 1 878 119 91 VAL CA C 64.431 0.1 1 879 119 91 VAL CB C 32.757 0.1 1 880 119 91 VAL CG1 C 20.816 0.1 2 881 119 91 VAL CG2 C 22.094 0.1 2 882 119 91 VAL N N 130.723 0.1 1 883 120 92 ASN H H 7.702 0.01 1 884 120 92 ASN HA H 4.949 0.01 1 885 120 92 ASN HB2 H 2.896 0.01 2 886 120 92 ASN HB3 H 3.070 0.01 2 887 120 92 ASN HD21 H 6.614 0.01 1 888 120 92 ASN HD22 H 5.897 0.01 1 889 120 92 ASN C C 172.909 0.1 1 890 120 92 ASN CA C 53.764 0.1 1 891 120 92 ASN CB C 40.496 0.1 1 892 120 92 ASN N N 110.572 0.1 1 893 120 92 ASN ND2 N 112.060 0.1 1 894 121 93 GLU H H 9.202 0.01 1 895 121 93 GLU HA H 4.809 0.01 1 896 121 93 GLU HB2 H 2.221 0.01 1 897 121 93 GLU HB3 H 2.221 0.01 1 898 121 93 GLU HG2 H 2.523 0.01 2 899 121 93 GLU HG3 H 2.470 0.01 2 900 121 93 GLU C C 175.785 0.1 1 901 121 93 GLU CA C 57.216 0.1 1 902 121 93 GLU CB C 31.566 0.1 1 903 121 93 GLU CG C 37.159 0.1 1 904 121 93 GLU N N 121.645 0.1 1 905 122 94 ILE H H 8.070 0.01 1 906 122 94 ILE HA H 4.263 0.01 1 907 122 94 ILE HB H 1.635 0.01 1 908 122 94 ILE HG12 H 0.427 0.01 2 909 122 94 ILE HG13 H 0.786 0.01 2 910 122 94 ILE HG2 H 0.539 0.01 1 911 122 94 ILE HD1 H 0.470 0.01 1 912 122 94 ILE C C 174.301 0.1 1 913 122 94 ILE CA C 59.823 0.1 1 914 122 94 ILE CB C 42.512 0.1 1 915 122 94 ILE CG1 C 25.728 0.1 1 916 122 94 ILE CG2 C 18.489 0.1 1 917 122 94 ILE CD1 C 14.599 0.1 1 918 122 94 ILE N N 117.810 0.1 1 919 123 95 LYS H H 7.174 0.01 1 920 123 95 LYS HA H 3.308 0.01 1 921 123 95 LYS HB2 H 1.030 0.01 2 922 123 95 LYS HB3 H 1.501 0.01 2 923 123 95 LYS HG2 H 1.140 0.01 2 924 123 95 LYS HG3 H 1.306 0.01 2 925 123 95 LYS HD2 H 1.577 0.01 2 926 123 95 LYS HD3 H 1.683 0.01 2 927 123 95 LYS HE2 H 2.912 0.01 1 928 123 95 LYS HE3 H 2.912 0.01 1 929 123 95 LYS C C 176.512 0.1 1 930 123 95 LYS CA C 59.110 0.1 1 931 123 95 LYS CB C 31.243 0.1 1 932 123 95 LYS CG C 24.468 0.1 1 933 123 95 LYS CD C 29.698 0.1 1 934 123 95 LYS CE C 41.860 0.1 1 935 123 95 LYS N N 122.364 0.1 1 936 124 96 GLY H H 8.428 0.01 1 937 124 96 GLY HA2 H 3.706 0.01 2 938 124 96 GLY HA3 H 4.165 0.01 2 939 124 96 GLY C C 175.280 0.1 1 940 124 96 GLY CA C 45.503 0.1 1 941 124 96 GLY N N 113.022 0.1 1 942 125 97 GLY H H 7.995 0.01 1 943 125 97 GLY HA2 H 3.587 0.01 2 944 125 97 GLY HA3 H 4.748 0.01 2 945 125 97 GLY C C 171.068 0.1 1 946 125 97 GLY CA C 46.783 0.1 1 947 125 97 GLY N N 108.626 0.1 1 948 126 98 TYR H H 9.318 0.01 1 949 126 98 TYR HA H 5.372 0.01 1 950 126 98 TYR HB2 H 2.427 0.01 2 951 126 98 TYR HB3 H 3.282 0.01 2 952 126 98 TYR HD1 H 6.960 0.01 3 953 126 98 TYR HD2 H 6.960 0.01 3 954 126 98 TYR HE1 H 6.818 0.01 3 955 126 98 TYR HE2 H 6.818 0.01 3 956 126 98 TYR C C 175.671 0.1 1 957 126 98 TYR CA C 56.858 0.1 1 958 126 98 TYR CB C 44.162 0.1 1 959 126 98 TYR CD1 C 134.473 0.1 3 960 126 98 TYR CD2 C 134.473 0.1 3 961 126 98 TYR CE1 C 118.669 0.1 3 962 126 98 TYR CE2 C 118.669 0.1 3 963 126 98 TYR N N 119.459 0.1 1 964 127 99 VAL H H 9.022 0.01 1 965 127 99 VAL HA H 4.720 0.01 1 966 127 99 VAL HB H 2.145 0.01 1 967 127 99 VAL HG1 H 0.909 0.01 2 968 127 99 VAL HG2 H 1.225 0.01 2 969 127 99 VAL C C 176.010 0.1 1 970 127 99 VAL CA C 63.549 0.1 1 971 127 99 VAL CB C 31.969 0.1 1 972 127 99 VAL CG1 C 21.524 0.1 2 973 127 99 VAL CG2 C 21.677 0.1 2 974 127 99 VAL N N 122.941 0.1 1 975 128 100 ILE H H 9.296 0.01 1 976 128 100 ILE HA H 5.461 0.01 1 977 128 100 ILE HB H 1.607 0.01 1 978 128 100 ILE HG12 H 0.835 0.01 2 979 128 100 ILE HG13 H 1.372 0.01 2 980 128 100 ILE HG2 H 0.737 0.01 1 981 128 100 ILE HD1 H 0.450 0.01 1 982 128 100 ILE C C 172.934 0.1 1 983 128 100 ILE CA C 58.940 0.1 1 984 128 100 ILE CB C 42.489 0.1 1 985 128 100 ILE CG1 C 26.358 0.1 1 986 128 100 ILE CG2 C 18.077 0.1 1 987 128 100 ILE CD1 C 14.599 0.1 1 988 128 100 ILE N N 122.418 0.1 1 989 129 101 LYS H H 8.760 0.01 1 990 129 101 LYS HA H 4.841 0.01 1 991 129 101 LYS HB2 H 0.816 0.01 2 992 129 101 LYS HB3 H 1.420 0.01 2 993 129 101 LYS HG2 H 0.016 0.01 2 994 129 101 LYS HG3 H 0.616 0.01 2 995 129 101 LYS HD2 H 1.243 0.01 2 996 129 101 LYS HD3 H 1.329 0.01 2 997 129 101 LYS HE2 H 2.538 0.01 2 998 129 101 LYS HE3 H 2.654 0.01 2 999 129 101 LYS C C 175.442 0.1 1 1000 129 101 LYS CA C 54.789 0.1 1 1001 129 101 LYS CB C 34.778 0.1 1 1002 129 101 LYS CG C 24.759 0.1 1 1003 129 101 LYS CD C 29.665 0.1 1 1004 129 101 LYS CE C 41.838 0.1 1 1005 129 101 LYS N N 123.056 0.1 1 1006 130 102 VAL H H 8.984 0.01 1 1007 130 102 VAL HA H 4.245 0.01 1 1008 130 102 VAL HB H 1.837 0.01 1 1009 130 102 VAL HG1 H 0.616 0.01 2 1010 130 102 VAL HG2 H 0.849 0.01 2 1011 130 102 VAL C C 176.415 0.1 1 1012 130 102 VAL CA C 61.080 0.1 1 1013 130 102 VAL CB C 34.987 0.1 1 1014 130 102 VAL CG1 C 20.907 0.1 2 1015 130 102 VAL CG2 C 20.697 0.1 2 1016 130 102 VAL N N 125.304 0.1 1 1017 131 103 ASP H H 9.447 0.01 1 1018 131 103 ASP HA H 4.280 0.01 1 1019 131 103 ASP HB2 H 2.571 0.01 2 1020 131 103 ASP HB3 H 2.990 0.01 2 1021 131 103 ASP C C 175.935 0.1 1 1022 131 103 ASP CA C 55.290 0.1 1 1023 131 103 ASP CB C 39.942 0.1 1 1024 131 103 ASP N N 129.986 0.1 1 1025 132 104 GLY H H 8.484 0.01 1 1026 132 104 GLY HA2 H 3.384 0.01 2 1027 132 104 GLY HA3 H 4.179 0.01 2 1028 132 104 GLY C C 172.967 0.1 1 1029 132 104 GLY CA C 45.467 0.1 1 1030 132 104 GLY N N 102.004 0.1 1 1031 133 105 LYS H H 7.650 0.01 1 1032 133 105 LYS HA H 4.553 0.01 1 1033 133 105 LYS HB2 H 1.608 0.01 2 1034 133 105 LYS HB3 H 1.669 0.01 2 1035 133 105 LYS HG2 H 1.145 0.01 2 1036 133 105 LYS HG3 H 1.368 0.01 2 1037 133 105 LYS HD2 H 1.679 0.01 1 1038 133 105 LYS HD3 H 1.679 0.01 1 1039 133 105 LYS HE2 H 2.970 0.01 1 1040 133 105 LYS HE3 H 2.970 0.01 1 1041 133 105 LYS C C 173.826 0.1 1 1042 133 105 LYS CA C 54.683 0.1 1 1043 133 105 LYS CB C 35.407 0.1 1 1044 133 105 LYS CG C 25.150 0.1 1 1045 133 105 LYS CD C 29.118 0.1 1 1046 133 105 LYS CE C 42.377 0.1 1 1047 133 105 LYS N N 121.772 0.1 1 1048 134 106 TYR H H 8.114 0.01 1 1049 134 106 TYR HA H 5.225 0.01 1 1050 134 106 TYR HB2 H 2.560 0.01 2 1051 134 106 TYR HB3 H 2.715 0.01 2 1052 134 106 TYR HD1 H 6.987 0.01 3 1053 134 106 TYR HD2 H 6.987 0.01 3 1054 134 106 TYR HE1 H 6.706 0.01 3 1055 134 106 TYR HE2 H 6.706 0.01 3 1056 134 106 TYR C C 175.828 0.1 1 1057 134 106 TYR CA C 58.465 0.1 1 1058 134 106 TYR CB C 41.658 0.1 1 1059 134 106 TYR CD1 C 133.896 0.1 3 1060 134 106 TYR CD2 C 133.896 0.1 3 1061 134 106 TYR CE1 C 117.438 0.1 3 1062 134 106 TYR CE2 C 117.438 0.1 3 1063 134 106 TYR N N 120.450 0.1 1 1064 135 107 TYR H H 9.131 0.01 1 1065 135 107 TYR HA H 5.217 0.01 1 1066 135 107 TYR HB2 H 2.305 0.01 2 1067 135 107 TYR HB3 H 3.182 0.01 2 1068 135 107 TYR HD1 H 6.837 0.01 3 1069 135 107 TYR HD2 H 6.837 0.01 3 1070 135 107 TYR HE1 H 6.775 0.01 3 1071 135 107 TYR HE2 H 6.775 0.01 3 1072 135 107 TYR C C 174.687 0.1 1 1073 135 107 TYR CA C 55.657 0.1 1 1074 135 107 TYR CB C 43.970 0.1 1 1075 135 107 TYR CD1 C 134.255 0.1 3 1076 135 107 TYR CD2 C 134.255 0.1 3 1077 135 107 TYR CE1 C 118.716 0.1 3 1078 135 107 TYR CE2 C 118.716 0.1 3 1079 135 107 TYR N N 116.434 0.1 1 1080 136 108 VAL H H 8.556 0.01 1 1081 136 108 VAL HA H 4.902 0.01 1 1082 136 108 VAL HB H 1.554 0.01 1 1083 136 108 VAL HG1 H 0.713 0.01 2 1084 136 108 VAL HG2 H 0.828 0.01 2 1085 136 108 VAL C C 173.725 0.1 1 1086 136 108 VAL CA C 61.281 0.1 1 1087 136 108 VAL CB C 34.003 0.1 1 1088 136 108 VAL CG1 C 21.393 0.1 2 1089 136 108 VAL CG2 C 21.562 0.1 2 1090 136 108 VAL N N 117.508 0.1 1 1091 137 109 TYR H H 9.524 0.01 1 1092 137 109 TYR HA H 4.917 0.01 1 1093 137 109 TYR HB2 H 2.659 0.01 2 1094 137 109 TYR HB3 H 3.082 0.01 2 1095 137 109 TYR HD1 H 7.020 0.01 3 1096 137 109 TYR HD2 H 7.020 0.01 3 1097 137 109 TYR HE1 H 6.952 0.01 3 1098 137 109 TYR HE2 H 6.952 0.01 3 1099 137 109 TYR C C 173.920 0.1 1 1100 137 109 TYR CA C 56.253 0.1 1 1101 137 109 TYR CB C 42.122 0.1 1 1102 137 109 TYR CD1 C 133.820 0.1 3 1103 137 109 TYR CD2 C 133.820 0.1 3 1104 137 109 TYR CE1 C 119.155 0.1 3 1105 137 109 TYR CE2 C 119.155 0.1 3 1106 137 109 TYR N N 129.003 0.1 1 1107 138 110 LEU H H 8.090 0.01 1 1108 138 110 LEU HA H 4.718 0.01 1 1109 138 110 LEU HB2 H 1.195 0.01 2 1110 138 110 LEU HB3 H 1.352 0.01 2 1111 138 110 LEU HG H 1.381 0.01 1 1112 138 110 LEU HD1 H 0.652 0.01 2 1113 138 110 LEU HD2 H 0.766 0.01 2 1114 138 110 LEU C C 176.603 0.1 1 1115 138 110 LEU CA C 53.000 0.1 1 1116 138 110 LEU CB C 43.119 0.1 1 1117 138 110 LEU CG C 26.601 0.1 1 1118 138 110 LEU CD1 C 22.753 0.1 2 1119 138 110 LEU CD2 C 26.460 0.1 2 1120 138 110 LEU N N 126.743 0.1 1 1121 139 111 LYS H H 8.207 0.01 1 1122 139 111 LYS HA H 3.976 0.01 1 1123 139 111 LYS HB2 H 1.707 0.01 2 1124 139 111 LYS HB3 H 1.887 0.01 2 1125 139 111 LYS HG2 H 1.464 0.01 2 1126 139 111 LYS HG3 H 1.624 0.01 2 1127 139 111 LYS HD2 H 1.716 0.01 2 1128 139 111 LYS HD3 H 1.796 0.01 2 1129 139 111 LYS C C 176.899 0.1 1 1130 139 111 LYS CA C 58.739 0.1 1 1131 139 111 LYS CB C 32.568 0.1 1 1132 139 111 LYS CG C 25.828 0.1 1 1133 139 111 LYS CD C 29.784 0.1 1 1134 139 111 LYS CE C 42.174 0.1 1 1135 139 111 LYS N N 121.381 0.1 1 1136 140 112 ASP H H 8.516 0.01 1 1137 140 112 ASP HA H 4.759 0.01 1 1138 140 112 ASP HB2 H 2.491 0.01 2 1139 140 112 ASP HB3 H 2.758 0.01 2 1140 140 112 ASP C C 175.999 0.1 1 1141 140 112 ASP CA C 52.447 0.1 1 1142 140 112 ASP CB C 40.823 0.1 1 1143 140 112 ASP N N 117.867 0.1 1 1144 141 113 ALA H H 8.548 0.01 1 1145 141 113 ALA HA H 3.885 0.01 1 1146 141 113 ALA HB H 1.376 0.01 1 1147 141 113 ALA C C 178.357 0.1 1 1148 141 113 ALA CA C 54.421 0.1 1 1149 141 113 ALA CB C 18.511 0.1 1 1150 141 113 ALA N N 125.961 0.1 1 1151 142 114 ALA H H 8.081 0.01 1 1152 142 114 ALA HA H 4.059 0.01 1 1153 142 114 ALA HB H 1.158 0.01 1 1154 142 114 ALA C C 178.075 0.1 1 1155 142 114 ALA CA C 53.525 0.1 1 1156 142 114 ALA CB C 18.406 0.1 1 1157 142 114 ALA N N 117.718 0.1 1 1158 143 115 HIS H H 7.439 0.01 1 1159 143 115 HIS HA H 4.815 0.01 1 1160 143 115 HIS HB2 H 2.903 0.01 2 1161 143 115 HIS HB3 H 3.447 0.01 2 1162 143 115 HIS HD2 H 7.284 0.01 1 1163 143 115 HIS HE1 H 8.418 0.01 1 1164 143 115 HIS C C 173.536 0.1 1 1165 143 115 HIS CA C 54.747 0.1 1 1166 143 115 HIS CB C 28.626 0.1 1 1167 143 115 HIS N N 114.113 0.1 1 1168 143 115 HIS ND1 N 184.360 0.1 1 1169 143 115 HIS NE2 N 174.785 0.1 1 1170 144 116 ALA H H 7.534 0.01 1 1171 144 116 ALA HA H 4.465 0.01 1 1172 144 116 ALA HB H 1.431 0.01 1 1173 144 116 ALA C C 177.663 0.1 1 1174 144 116 ALA CA C 52.190 0.1 1 1175 144 116 ALA CB C 19.857 0.1 1 1176 144 116 ALA N N 125.108 0.1 1 1177 145 117 ASP H H 8.446 0.01 1 1178 145 117 ASP HA H 4.609 0.01 1 1179 145 117 ASP HB2 H 2.662 0.01 2 1180 145 117 ASP HB3 H 2.810 0.01 2 1181 145 117 ASP C C 176.888 0.1 1 1182 145 117 ASP CA C 54.789 0.1 1 1183 145 117 ASP CB C 40.788 0.1 1 1184 145 117 ASP N N 120.300 0.1 1 1185 146 118 ASN H H 9.057 0.01 1 1186 146 118 ASN HA H 4.614 0.01 1 1187 146 118 ASN HB2 H 2.753 0.01 2 1188 146 118 ASN HB3 H 3.358 0.01 2 1189 146 118 ASN HD21 H 6.441 0.01 1 1190 146 118 ASN HD22 H 8.119 0.01 1 1191 146 118 ASN C C 172.461 0.1 1 1192 146 118 ASN CA C 52.682 0.1 1 1193 146 118 ASN CB C 36.020 0.1 1 1194 146 118 ASN N N 116.128 0.1 1 1195 146 118 ASN ND2 N 110.970 0.1 1 1196 147 119 ILE H H 7.184 0.01 1 1197 147 119 ILE HA H 5.376 0.01 1 1198 147 119 ILE HB H 1.907 0.01 1 1199 147 119 ILE HG12 H 1.286 0.01 1 1200 147 119 ILE HG13 H 1.286 0.01 1 1201 147 119 ILE HG2 H 0.824 0.01 1 1202 147 119 ILE HD1 H 0.618 0.01 1 1203 147 119 ILE C C 177.656 0.1 1 1204 147 119 ILE CA C 57.298 0.1 1 1205 147 119 ILE CB C 38.335 0.1 1 1206 147 119 ILE CG1 C 27.101 0.1 1 1207 147 119 ILE CG2 C 17.792 0.1 1 1208 147 119 ILE CD1 C 10.863 0.1 1 1209 147 119 ILE N N 117.654 0.1 1 1210 148 120 ARG H H 8.438 0.01 1 1211 148 120 ARG HA H 5.213 0.01 1 1212 148 120 ARG HB2 H 1.476 0.01 2 1213 148 120 ARG HB3 H 1.554 0.01 2 1214 148 120 ARG HG2 H 1.278 0.01 1 1215 148 120 ARG HG3 H 1.278 0.01 1 1216 148 120 ARG C C 175.436 0.1 1 1217 148 120 ARG CA C 51.476 0.1 1 1218 148 120 ARG CB C 32.131 0.1 1 1219 148 120 ARG CG C 27.470 0.1 1 1220 148 120 ARG N N 124.835 0.1 1 1221 149 121 THR H H 8.840 0.01 1 1222 149 121 THR HA H 4.238 0.01 1 1223 149 121 THR HB H 4.772 0.01 1 1224 149 121 THR HG2 H 1.350 0.01 1 1225 149 121 THR C C 175.410 0.1 1 1226 149 121 THR CA C 60.528 0.1 1 1227 149 121 THR CB C 71.363 0.1 1 1228 149 121 THR CG2 C 21.915 0.1 1 1229 149 121 THR N N 113.413 0.1 1 1230 150 122 LYS H H 9.672 0.01 1 1231 150 122 LYS HA H 4.024 0.01 1 1232 150 122 LYS HB2 H 1.834 0.01 2 1233 150 122 LYS HB3 H 1.882 0.01 2 1234 150 122 LYS HG2 H 1.544 0.01 2 1235 150 122 LYS HG3 H 1.619 0.01 2 1236 150 122 LYS HD2 H 1.735 0.01 1 1237 150 122 LYS HD3 H 1.735 0.01 1 1238 150 122 LYS C C 179.395 0.1 1 1239 150 122 LYS CA C 60.073 0.1 1 1240 150 122 LYS CB C 32.019 0.1 1 1241 150 122 LYS CG C 25.009 0.1 1 1242 150 122 LYS CD C 29.279 0.1 1 1243 150 122 LYS CE C 41.832 0.1 1 1244 150 122 LYS N N 120.330 0.1 1 1245 151 123 GLU H H 8.400 0.01 1 1246 151 123 GLU HA H 4.004 0.01 1 1247 151 123 GLU HB2 H 1.966 0.01 2 1248 151 123 GLU HB3 H 2.074 0.01 2 1249 151 123 GLU HG2 H 2.290 0.01 2 1250 151 123 GLU HG3 H 2.413 0.01 2 1251 151 123 GLU C C 178.515 0.1 1 1252 151 123 GLU CA C 59.956 0.1 1 1253 151 123 GLU CB C 29.009 0.1 1 1254 151 123 GLU CG C 36.704 0.1 1 1255 151 123 GLU N N 118.839 0.1 1 1256 152 124 GLU H H 7.895 0.01 1 1257 152 124 GLU HA H 4.255 0.01 1 1258 152 124 GLU HB2 H 1.984 0.01 2 1259 152 124 GLU HB3 H 2.234 0.01 2 1260 152 124 GLU HG2 H 2.225 0.01 2 1261 152 124 GLU HG3 H 2.465 0.01 2 1262 152 124 GLU C C 178.613 0.1 1 1263 152 124 GLU CA C 58.543 0.1 1 1264 152 124 GLU CB C 29.242 0.1 1 1265 152 124 GLU CG C 35.928 0.1 1 1266 152 124 GLU N N 123.329 0.1 1 1267 153 125 ILE H H 8.239 0.01 1 1268 153 125 ILE HA H 3.380 0.01 1 1269 153 125 ILE HB H 1.871 0.01 1 1270 153 125 ILE HG12 H 0.877 0.01 2 1271 153 125 ILE HG13 H 1.822 0.01 2 1272 153 125 ILE HG2 H 0.903 0.01 1 1273 153 125 ILE HD1 H 0.890 0.01 1 1274 153 125 ILE C C 178.367 0.1 1 1275 153 125 ILE CA C 65.866 0.1 1 1276 153 125 ILE CB C 38.714 0.1 1 1277 153 125 ILE CG1 C 30.138 0.1 1 1278 153 125 ILE CG2 C 16.632 0.1 1 1279 153 125 ILE CD1 C 14.340 0.1 1 1280 153 125 ILE N N 120.527 0.1 1 1281 154 126 LYS H H 7.758 0.01 1 1282 154 126 LYS HA H 3.876 0.01 1 1283 154 126 LYS HB2 H 1.881 0.01 1 1284 154 126 LYS HB3 H 1.881 0.01 1 1285 154 126 LYS HG2 H 1.534 0.01 1 1286 154 126 LYS HG3 H 1.534 0.01 1 1287 154 126 LYS C C 178.925 0.1 1 1288 154 126 LYS CA C 59.475 0.1 1 1289 154 126 LYS CB C 32.319 0.1 1 1290 154 126 LYS CG C 25.250 0.1 1 1291 154 126 LYS CD C 29.673 0.1 1 1292 154 126 LYS CE C 42.188 0.1 1 1293 154 126 LYS N N 118.245 0.1 1 1294 155 127 ARG H H 8.091 0.01 1 1295 155 127 ARG HA H 3.984 0.01 1 1296 155 127 ARG HB2 H 1.948 0.01 1 1297 155 127 ARG HB3 H 1.948 0.01 1 1298 155 127 ARG HG2 H 1.548 0.01 1 1299 155 127 ARG HG3 H 1.548 0.01 1 1300 155 127 ARG HD2 H 3.115 0.01 2 1301 155 127 ARG HD3 H 3.304 0.01 2 1302 155 127 ARG C C 179.462 0.1 1 1303 155 127 ARG CA C 59.412 0.1 1 1304 155 127 ARG CB C 30.246 0.1 1 1305 155 127 ARG CG C 27.331 0.1 1 1306 155 127 ARG CD C 43.012 0.1 1 1307 155 127 ARG N N 120.512 0.1 1 1308 156 128 GLN H H 7.901 0.01 1 1309 156 128 GLN HA H 4.039 0.01 1 1310 156 128 GLN HB2 H 2.302 0.01 1 1311 156 128 GLN HB3 H 2.302 0.01 1 1312 156 128 GLN HG2 H 2.365 0.01 2 1313 156 128 GLN HG3 H 2.832 0.01 2 1314 156 128 GLN HE21 H 7.669 0.01 1 1315 156 128 GLN HE22 H 8.259 0.01 1 1316 156 128 GLN C C 177.487 0.1 1 1317 156 128 GLN CA C 59.122 0.1 1 1318 156 128 GLN CB C 28.234 0.1 1 1319 156 128 GLN CG C 34.717 0.1 1 1320 156 128 GLN N N 116.854 0.1 1 1321 156 128 GLN NE2 N 113.139 0.1 1 1322 157 129 LYS H H 7.666 0.01 1 1323 157 129 LYS HA H 3.910 0.01 1 1324 157 129 LYS HB2 H 1.782 0.01 2 1325 157 129 LYS HB3 H 1.842 0.01 2 1326 157 129 LYS HG2 H 1.447 0.01 2 1327 157 129 LYS HG3 H 1.611 0.01 2 1328 157 129 LYS HD2 H 1.603 0.01 1 1329 157 129 LYS HD3 H 1.603 0.01 1 1330 157 129 LYS HE2 H 2.893 0.01 1 1331 157 129 LYS HE3 H 2.893 0.01 1 1332 157 129 LYS C C 177.184 0.1 1 1333 157 129 LYS CA C 57.445 0.1 1 1334 157 129 LYS CB C 31.538 0.1 1 1335 157 129 LYS CG C 23.839 0.1 1 1336 157 129 LYS CD C 28.503 0.1 1 1337 157 129 LYS CE C 41.885 0.1 1 1338 157 129 LYS N N 118.051 0.1 1 1339 158 130 GLN H H 7.419 0.01 1 1340 158 130 GLN HA H 4.185 0.01 1 1341 158 130 GLN HB2 H 2.040 0.01 2 1342 158 130 GLN HB3 H 2.188 0.01 2 1343 158 130 GLN HG2 H 2.383 0.01 2 1344 158 130 GLN HG3 H 2.447 0.01 2 1345 158 130 GLN C C 176.362 0.1 1 1346 158 130 GLN CA C 55.872 0.1 1 1347 158 130 GLN CB C 29.259 0.1 1 1348 158 130 GLN CG C 33.996 0.1 1 1349 158 130 GLN N N 114.864 0.1 1 stop_ save_