data_6528 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C Assignments for the R2 Domain of Choline Binding Protein A (CbpA) ; _BMRB_accession_number 6528 _BMRB_flat_file_name bmr6528.str _Entry_type original _Submission_date 2005-03-02 _Accession_date 2005-03-02 _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 Luo Rensheng . . 2 Kriwacki Richard W . 3 Mann Beth . . 4 Tuomanen Elaine . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 760 "13C chemical shifts" 563 "15N chemical shifts" 119 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-08-22 original author . stop_ _Original_release_date 2005-08-22 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignment of the R2 domain of pneumococcal choline binding protein A (CbpA)' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Luo Rensheng . . 2 Mann Beth . . 3 Tuomanen Elaine . . 4 Kriwacki Richard W. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 31 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 93 _Page_last 93 _Year 2005 _Details . loop_ _Keyword 'Binding Protein A (CbpA); R2 Domain' 'NMR Assignments' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CbpA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Choline_binding_protein_A_R2_domain $CbpA-R2 stop_ _System_molecular_weight 13580 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CbpA-R2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Choline binding protein A R2 domain' _Molecular_mass 13580 _Mol_thiol_state 'not present' loop_ _Biological_function 'essential for pneumococcal virulence and pathogenesis in humans' 'mediates invasion of human cells by S. pneumoniae' stop_ _Details 'Zhang, J. R., Mostov, K. E., Lamm, M. E., Nanno, M., Shimida, S., Ohwaki, M. and Tuomanen, E. (2000) Cell, 102, 827-837.' ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; GSHMPEKKVAEAEKKVEEAK KKAEDQKEEDRRNYPTNTYK TLELEIAESDVEVKKAELEL VKEEAKEPRNEEKVKQAKAE VESKKAEATRLEKIKTDRKK AEEEAKRKAAEEDKVKEKPA E ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 PRO 6 GLU 7 LYS 8 LYS 9 VAL 10 ALA 11 GLU 12 ALA 13 GLU 14 LYS 15 LYS 16 VAL 17 GLU 18 GLU 19 ALA 20 LYS 21 LYS 22 LYS 23 ALA 24 GLU 25 ASP 26 GLN 27 LYS 28 GLU 29 GLU 30 ASP 31 ARG 32 ARG 33 ASN 34 TYR 35 PRO 36 THR 37 ASN 38 THR 39 TYR 40 LYS 41 THR 42 LEU 43 GLU 44 LEU 45 GLU 46 ILE 47 ALA 48 GLU 49 SER 50 ASP 51 VAL 52 GLU 53 VAL 54 LYS 55 LYS 56 ALA 57 GLU 58 LEU 59 GLU 60 LEU 61 VAL 62 LYS 63 GLU 64 GLU 65 ALA 66 LYS 67 GLU 68 PRO 69 ARG 70 ASN 71 GLU 72 GLU 73 LYS 74 VAL 75 LYS 76 GLN 77 ALA 78 LYS 79 ALA 80 GLU 81 VAL 82 GLU 83 SER 84 LYS 85 LYS 86 ALA 87 GLU 88 ALA 89 THR 90 ARG 91 LEU 92 GLU 93 LYS 94 ILE 95 LYS 96 THR 97 ASP 98 ARG 99 LYS 100 LYS 101 ALA 102 GLU 103 GLU 104 GLU 105 ALA 106 LYS 107 ARG 108 LYS 109 ALA 110 ALA 111 GLU 112 GLU 113 ASP 114 LYS 115 VAL 116 LYS 117 GLU 118 LYS 119 PRO 120 ALA 121 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-20 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 1W9R "Solution Structure Of Choline Binding Protein A, Domain R2, The Major Adhesin Of Streptococcus Pneumoniae" 98.35 119 100.00 100.00 2.23e-68 GB AAK72975 "choline-binding protein A CbpA [Streptococcus pneumoniae]" 86.78 107 99.05 100.00 6.75e-57 GB AAK72978 "choline-binding protein A CbpA [Streptococcus pneumoniae]" 86.78 107 100.00 100.00 3.05e-57 GB EGI81953 "cell wall binding repeat family protein [Streptococcus pneumoniae GA41301]" 58.68 336 97.18 98.59 5.05e-32 GB EHD40149 "cell wall binding repeat family protein [Streptococcus pneumoniae GA43265]" 58.68 317 98.59 100.00 2.83e-32 GB EHD46487 "pneumococcal surface protein A [Streptococcus pneumoniae GA16531]" 58.68 336 98.59 100.00 2.16e-32 REF WP_033707817 "choline-binding protein A [Streptococcus pneumoniae]" 73.55 699 97.75 98.88 7.49e-44 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 _Plasmid _Details $CbpA-R2 'not applicable' . Other 'Not applicable' 'not applicable' 'not applicable' TIGR4 pET-28a ; cDNA for CbpA-R2 (residues 329-445) was amplified using PCR with genomic DNA from the TIGR4 strain of S. pneumoniae as the template and subcloned into pET-28a (Novagen). The expression vector with a N-terminal His tag was introduced into E. coli strain BL21(DE3). ; stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Cell_type _ATCC_number _Vector_type _Vector_name $CbpA-R2 'recombinant technology' . . . 'TIGR4 strain of S. pneumoniae' BL21(DE3). AAK76241 pET-28a . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '10 mM sodium phosphate buffer with 10% D2O and 0.02% sodium azide (pH 5.0) and the concentration is ~1.8 mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CbpA-R2 1.8 mM '[U-2H; U-13C; U-15N]' 'sodium phosphate buffer' 10 mM . 'sodium azide' 0.02 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name FELIX _Version 2000 loop_ _Vendor _Address _Electronic_address Accelerys . . stop_ loop_ _Task 'analysis NMR data' stop_ _Details . save_ save_NMRPIPE _Saveframe_category software _Name NMRPipe _Version . loop_ _Task 'process NMR data' stop_ _Details ; Delaglio, F., Grzesiek, S., Vuister, G. W., Zhu, G., Pfeifer, J. and Bax, A. (1995) J. Biomol. NMR, 6, 277-293. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_800 _Saveframe_category NMR_spectrometer _Manufacturer bruker _Model Avance _Field_strength 800MHz _Details . save_ save_600 _Saveframe_category NMR_spectrometer _Manufacturer varian _Model INOVA _Field_strength 600MHz _Details . save_ save_900 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900MHz _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 save_ save_3D_CT-HNCA,_CT-HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CT-HNCA, CT-HN(CO)CA' _Sample_label . save_ save_3D_TROSY-HNCO,_TROSY-HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCO, TROSY-HN(CA)CO' _Sample_label . save_ save_3D_TROSY-HNCACB,_TROSY-HN(CO)CACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCACB, TROSY-HN(CO)CACB' _Sample_label . save_ save_4D_15N/15N-NOESY,_5 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 15N/15N-NOESY,' _Sample_label . save_ save_4D_TROSY-HNCOCA,_TROSY-HNCACO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '4D TROSY-HNCOCA, TROSY-HNCACO' _Sample_label . save_ save_3D_HCCH-TOCSY,_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY, HCCH-COSY' _Sample_label . save_ save_C(CO)NH-TOCSY,HBHA(CBCACO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH-TOCSY,HBHA(CBCACO)NH _Sample_label . save_ save_3D_13C_and_15N-NOESY-HSQC,_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C and 15N-NOESY-HSQC,' _Sample_label . save_ save_4D_13C/13C_and_13C/15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C/13C and 13C/15N NOESY' _Sample_label . save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_TROSY-HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name 3D_TROSY-HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_TROSY-HN(CO)CACB _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HN(CO)CACB _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details '10 mM sodium phosphate buffer with 10% D2O and 0.02% sodium azide (pH 5.0) and then concentrated to ~1.8 mM' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5 0.1 pH temperature 298 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details ; The 1H-15N resonances that appeared have been completely assigned. Resonances for all side chain have been assigned except for several nuclei in residues E422 to E428. In conclusion, the extent of CbpA-R2 assignment is: 100% of the amide resonances, 94% of alpha C, 94% of alpha H, 93% of CB and 94% of 1H and 13C side-chain resonances. ; loop_ _Experiment_label 1H15N_HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Choline_binding_protein_A_R2_domain _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.88 0.02 1 2 1 1 GLY HA3 H 3.88 0.02 1 3 1 1 GLY C C 173.87 0.30 1 4 1 1 GLY CA C 43.20 0.30 1 5 1 1 GLY N N 107.60 0.20 1 6 2 2 SER H H 8.73 0.02 1 7 2 2 SER HA H 4.45 0.02 1 8 2 2 SER HB2 H 3.82 0.02 1 9 2 2 SER HB3 H 3.82 0.02 1 10 2 2 SER C C 174.62 0.30 1 11 2 2 SER CA C 58.20 0.30 1 12 2 2 SER CB C 64.00 0.30 1 13 2 2 SER N N 116.50 0.20 1 14 3 3 HIS H H 8.74 0.02 1 15 3 3 HIS HA H 4.75 0.02 1 16 3 3 HIS HB2 H 3.29 0.02 1 17 3 3 HIS HB3 H 3.17 0.02 1 18 3 3 HIS HD1 H 8.57 0.02 1 19 3 3 HIS HD2 H 8.57 0.02 1 20 3 3 HIS HE1 H 7.27 0.02 1 21 3 3 HIS HE2 H 7.27 0.02 1 22 3 3 HIS C C 174.97 0.30 1 23 3 3 HIS CA C 55.40 0.30 1 24 3 3 HIS CB C 29.00 0.30 1 25 3 3 HIS CG C 130.59 0.30 9 26 3 3 HIS N N 121.60 0.20 1 27 4 4 MET H H 8.54 0.02 1 28 4 4 MET HA H 4.74 0.02 1 29 4 4 MET HB2 H 2.06 0.02 1 30 4 4 MET HB3 H 1.98 0.02 1 31 4 4 MET HG2 H 2.55 0.02 1 32 4 4 MET HG3 H 2.60 0.02 1 33 4 4 MET HE H 2.11 0.02 1 34 4 4 MET C C 174.00 0.30 9 35 4 4 MET CA C 54.30 0.30 1 36 4 4 MET CB C 31.90 0.30 1 37 4 4 MET CG C 31.74 0.30 1 38 4 4 MET CE C 17.13 0.30 1 39 4 4 MET N N 124.05 0.20 1 40 5 5 PRO HA H 4.38 0.02 1 41 5 5 PRO HB2 H 2.29 0.02 1 42 5 5 PRO HB3 H 1.88 0.02 1 43 5 5 PRO HG2 H 2.04 0.02 1 44 5 5 PRO HG3 H 2.04 0.02 1 45 5 5 PRO HD2 H 3.79 0.02 1 46 5 5 PRO HD3 H 3.68 0.02 1 47 5 5 PRO C C 177.30 0.30 1 48 5 5 PRO CA C 63.78 0.30 1 49 5 5 PRO CB C 32.00 0.30 1 50 5 5 PRO CG C 27.40 0.30 1 51 5 5 PRO CD C 50.50 0.30 1 52 5 5 PRO N N 119.00 0.20 1 53 6 6 GLU H H 8.71 0.02 1 54 6 6 GLU HA H 4.17 0.02 1 55 6 6 GLU HB2 H 2.04 0.02 1 56 6 6 GLU HB3 H 2.11 0.02 1 57 6 6 GLU HG2 H 2.36 0.02 1 58 6 6 GLU HG3 H 2.36 0.02 1 59 6 6 GLU C C 177.90 0.30 1 60 6 6 GLU CA C 57.60 0.30 1 61 6 6 GLU CB C 29.47 0.30 1 62 6 6 GLU CG C 36.50 0.30 1 63 6 6 GLU CD C 174.00 0.30 9 64 6 6 GLU N N 121.92 0.20 1 65 7 7 LYS H H 8.41 0.02 1 66 7 7 LYS HA H 4.19 0.02 1 67 7 7 LYS HB2 H 1.90 0.02 1 68 7 7 LYS HB3 H 1.90 0.02 1 69 7 7 LYS HG2 H 1.50 0.02 1 70 7 7 LYS HG3 H 1.41 0.02 1 71 7 7 LYS HD2 H 1.69 0.02 1 72 7 7 LYS HD3 H 1.69 0.02 1 73 7 7 LYS HE2 H 2.96 0.02 1 74 7 7 LYS HE3 H 2.96 0.02 1 75 7 7 LYS C C 178.10 0.30 1 76 7 7 LYS CA C 58.85 0.30 1 77 7 7 LYS CB C 32.60 0.30 1 78 7 7 LYS CG C 24.94 0.30 1 79 7 7 LYS CD C 29.16 0.30 1 80 7 7 LYS CE C 42.13 0.30 1 81 7 7 LYS N N 124.00 0.20 1 82 8 8 LYS H H 8.35 0.02 1 83 8 8 LYS HA H 4.12 0.02 1 84 8 8 LYS HB2 H 1.90 0.02 1 85 8 8 LYS HB3 H 1.90 0.02 1 86 8 8 LYS HG2 H 1.45 0.02 1 87 8 8 LYS HG3 H 1.57 0.02 1 88 8 8 LYS HD2 H 1.58 0.02 1 89 8 8 LYS HD3 H 1.58 0.02 1 90 8 8 LYS HE2 H 2.91 0.02 1 91 8 8 LYS HE3 H 2.91 0.02 1 92 8 8 LYS C C 179.24 0.30 1 93 8 8 LYS CA C 59.20 0.30 1 94 8 8 LYS CB C 32.30 0.30 1 95 8 8 LYS CG C 25.40 0.30 1 96 8 8 LYS CD C 28.80 0.30 1 97 8 8 LYS CE C 42.00 0.30 1 98 8 8 LYS N N 119.63 0.20 1 99 9 9 VAL H H 7.82 0.02 1 100 9 9 VAL HA H 3.51 0.02 1 101 9 9 VAL HB H 2.13 0.02 1 102 9 9 VAL HG1 H 0.91 0.02 1 103 9 9 VAL HG2 H 0.88 0.02 1 104 9 9 VAL C C 177.00 0.30 1 105 9 9 VAL CA C 66.64 0.30 1 106 9 9 VAL CB C 31.50 0.30 1 107 9 9 VAL CG1 C 22.75 0.30 1 108 9 9 VAL CG2 C 21.35 0.30 1 109 9 9 VAL N N 121.88 0.20 1 110 10 10 ALA H H 7.96 0.02 1 111 10 10 ALA HA H 4.20 0.02 1 112 10 10 ALA HB H 1.52 0.02 1 113 10 10 ALA C C 178.40 0.30 1 114 10 10 ALA CA C 55.10 0.30 1 115 10 10 ALA CB C 17.90 0.30 1 116 10 10 ALA N N 123.03 0.20 1 117 11 11 GLU H H 8.24 0.02 1 118 11 11 GLU HA H 4.15 0.02 1 119 11 11 GLU HB2 H 1.94 0.02 1 120 11 11 GLU HB3 H 1.94 0.02 1 121 11 11 GLU HG2 H 2.29 0.02 1 122 11 11 GLU HG3 H 2.29 0.02 1 123 11 11 GLU C C 178.20 0.30 1 124 11 11 GLU CA C 58.39 0.30 1 125 11 11 GLU CB C 29.75 0.30 1 126 11 11 GLU CG C 35.80 0.30 1 127 11 11 GLU CD C 174.00 0.30 9 128 11 11 GLU N N 119.29 0.20 1 129 12 12 ALA H H 7.89 0.02 1 130 12 12 ALA HA H 4.20 0.02 1 131 12 12 ALA HB H 1.61 0.02 1 132 12 12 ALA C C 178.72 0.30 1 133 12 12 ALA CA C 55.25 0.30 1 134 12 12 ALA CB C 18.61 0.30 1 135 12 12 ALA N N 123.42 0.20 1 136 13 13 GLU H H 8.91 0.02 1 137 13 13 GLU HA H 4.12 0.02 1 138 13 13 GLU HB2 H 1.86 0.02 1 139 13 13 GLU HB3 H 1.93 0.02 1 140 13 13 GLU HG2 H 2.34 0.02 1 141 13 13 GLU HG3 H 2.34 0.02 1 142 13 13 GLU C C 178.80 0.30 1 143 13 13 GLU CA C 58.90 0.30 1 144 13 13 GLU CB C 32.20 0.30 1 145 13 13 GLU CG C 35.60 0.30 1 146 13 13 GLU CD C 174.00 0.30 9 147 13 13 GLU N N 122.67 0.20 1 148 14 14 LYS H H 8.03 0.02 1 149 14 14 LYS HA H 4.12 0.02 1 150 14 14 LYS HB2 H 1.95 0.02 1 151 14 14 LYS HB3 H 1.95 0.02 1 152 14 14 LYS HG2 H 1.46 0.02 1 153 14 14 LYS HG3 H 1.61 0.02 1 154 14 14 LYS HD2 H 1.71 0.02 1 155 14 14 LYS HD3 H 1.71 0.02 1 156 14 14 LYS HE2 H 2.96 0.02 1 157 14 14 LYS HE3 H 2.96 0.02 1 158 14 14 LYS C C 180.72 0.30 1 159 14 14 LYS CA C 58.71 0.30 1 160 14 14 LYS CB C 31.91 0.30 1 161 14 14 LYS CG C 24.80 0.30 1 162 14 14 LYS CD C 28.90 0.30 1 163 14 14 LYS CE C 41.84 0.30 1 164 14 14 LYS N N 122.80 0.20 1 165 15 15 LYS H H 7.80 0.02 1 166 15 15 LYS HA H 4.16 0.02 1 167 15 15 LYS HB2 H 2.10 0.02 1 168 15 15 LYS HB3 H 2.10 0.02 1 169 15 15 LYS HG2 H 1.57 0.02 1 170 15 15 LYS HG3 H 1.76 0.02 1 171 15 15 LYS HD2 H 1.74 0.02 1 172 15 15 LYS HD3 H 1.74 0.02 1 173 15 15 LYS HE2 H 2.99 0.02 1 174 15 15 LYS HE3 H 2.99 0.02 1 175 15 15 LYS C C 179.24 0.30 1 176 15 15 LYS CA C 59.10 0.30 1 177 15 15 LYS CB C 31.80 0.30 1 178 15 15 LYS CG C 25.10 0.30 1 179 15 15 LYS CD C 28.70 0.30 1 180 15 15 LYS CE C 41.84 0.30 1 181 15 15 LYS N N 118.00 0.20 1 182 16 16 VAL H H 7.63 0.02 1 183 16 16 VAL HA H 3.54 0.02 1 184 16 16 VAL HB H 2.40 0.02 1 185 16 16 VAL HG1 H 1.02 0.02 1 186 16 16 VAL HG2 H 0.97 0.02 1 187 16 16 VAL C C 177.15 0.30 1 188 16 16 VAL CA C 67.41 0.30 1 189 16 16 VAL CB C 31.66 0.30 1 190 16 16 VAL CG1 C 24.00 0.30 1 191 16 16 VAL CG2 C 21.97 0.30 1 192 16 16 VAL N N 121.25 0.20 1 193 17 17 GLU H H 7.78 0.02 1 194 17 17 GLU HA H 3.99 0.02 1 195 17 17 GLU HB2 H 2.15 0.02 1 196 17 17 GLU HB3 H 2.20 0.02 1 197 17 17 GLU HG2 H 2.35 0.02 1 198 17 17 GLU HG3 H 2.35 0.02 1 199 17 17 GLU C C 176.80 0.30 1 200 17 17 GLU CA C 59.60 0.30 1 201 17 17 GLU CB C 28.80 0.30 1 202 17 17 GLU CG C 35.30 0.30 1 203 17 17 GLU CD C 174.00 0.30 9 204 17 17 GLU N N 120.68 0.20 1 205 18 18 GLU H H 8.55 0.02 1 206 18 18 GLU HA H 4.08 0.02 1 207 18 18 GLU HB2 H 2.28 0.02 1 208 18 18 GLU HB3 H 2.08 0.02 1 209 18 18 GLU HG2 H 2.30 0.02 1 210 18 18 GLU HG3 H 2.49 0.02 1 211 18 18 GLU C C 174.00 0.30 9 212 18 18 GLU CA C 59.20 0.30 1 213 18 18 GLU CB C 29.80 0.30 1 214 18 18 GLU CG C 35.90 0.30 1 215 18 18 GLU CD C 174.00 0.30 9 216 18 18 GLU N N 120.50 0.20 1 217 19 19 ALA H H 8.05 0.02 1 218 19 19 ALA HA H 4.29 0.02 1 219 19 19 ALA HB H 1.54 0.02 1 220 19 19 ALA C C 181.00 0.30 1 221 19 19 ALA CA C 54.96 0.30 1 222 19 19 ALA CB C 17.73 0.30 1 223 19 19 ALA N N 124.03 0.20 1 224 20 20 LYS H H 8.92 0.02 1 225 20 20 LYS HA H 3.92 0.02 1 226 20 20 LYS HB2 H 1.95 0.02 1 227 20 20 LYS HB3 H 1.95 0.02 1 228 20 20 LYS HG2 H 1.74 0.02 1 229 20 20 LYS HG3 H 1.46 0.02 1 230 20 20 LYS HD2 H 1.64 0.02 1 231 20 20 LYS HD3 H 1.64 0.02 1 232 20 20 LYS HE2 H 2.95 0.02 1 233 20 20 LYS HE3 H 2.95 0.02 1 234 20 20 LYS C C 178.80 0.30 1 235 20 20 LYS CA C 60.20 0.30 1 236 20 20 LYS CB C 32.00 0.30 1 237 20 20 LYS CG C 26.00 0.30 1 238 20 20 LYS CD C 29.48 0.30 1 239 20 20 LYS CE C 41.55 0.30 1 240 21 21 LYS H H 7.90 0.02 1 241 21 21 LYS HA H 4.12 0.02 1 242 21 21 LYS HB2 H 1.98 0.02 1 243 21 21 LYS HB3 H 1.98 0.02 1 244 21 21 LYS HG2 H 1.51 0.02 1 245 21 21 LYS HG3 H 1.51 0.02 1 246 21 21 LYS HD2 H 1.70 0.02 1 247 21 21 LYS HD3 H 1.70 0.02 1 248 21 21 LYS HE2 H 2.94 0.02 1 249 21 21 LYS HE3 H 2.94 0.02 1 250 21 21 LYS C C 178.10 0.30 1 251 21 21 LYS CA C 59.00 0.30 1 252 21 21 LYS CB C 31.80 0.30 1 253 21 21 LYS CG C 24.80 0.30 1 254 21 21 LYS CD C 28.30 0.30 1 255 21 21 LYS CE C 42.30 0.30 1 256 21 21 LYS N N 121.94 0.20 1 257 22 22 LYS H H 7.77 0.02 1 258 22 22 LYS HA H 4.20 0.02 1 259 22 22 LYS HB2 H 1.97 0.02 1 260 22 22 LYS HB3 H 1.97 0.02 1 261 22 22 LYS HG2 H 1.62 0.02 1 262 22 22 LYS HG3 H 1.58 0.02 1 263 22 22 LYS HD2 H 1.78 0.02 1 264 22 22 LYS HD3 H 1.78 0.02 1 265 22 22 LYS HE2 H 2.96 0.02 1 266 22 22 LYS HE3 H 2.96 0.02 1 267 22 22 LYS C C 177.50 0.30 1 268 22 22 LYS CA C 59.20 0.30 1 269 22 22 LYS CB C 31.80 0.30 1 270 22 22 LYS CG C 24.90 0.30 1 271 22 22 LYS CD C 28.80 0.30 1 272 22 22 LYS CE C 41.84 0.30 1 273 22 22 LYS N N 119.70 0.20 1 274 23 23 ALA H H 7.96 0.02 1 275 23 23 ALA HA H 4.20 0.02 1 276 23 23 ALA HB H 1.47 0.02 1 277 23 23 ALA C C 179.10 0.30 1 278 23 23 ALA CA C 53.71 0.30 1 279 23 23 ALA CB C 18.28 0.30 1 280 23 23 ALA N N 122.36 0.20 1 281 24 24 GLU H H 8.32 0.02 1 282 24 24 GLU HA H 4.01 0.02 1 283 24 24 GLU HB2 H 2.21 0.02 1 284 24 24 GLU HB3 H 2.21 0.02 1 285 24 24 GLU HG2 H 2.45 0.02 1 286 24 24 GLU HG3 H 2.45 0.02 1 287 24 24 GLU C C 179.40 0.30 1 288 24 24 GLU CA C 59.10 0.30 1 289 24 24 GLU CB C 28.50 0.30 1 290 24 24 GLU CG C 35.40 0.30 1 291 24 24 GLU CD C 174.00 0.30 9 292 24 24 GLU N N 121.21 0.20 1 293 25 25 ASP H H 8.78 0.02 1 294 25 25 ASP HA H 4.42 0.02 1 295 25 25 ASP HB2 H 2.84 0.02 1 296 25 25 ASP HB3 H 2.69 0.02 1 297 25 25 ASP C C 179.00 0.30 1 298 25 25 ASP CA C 57.00 0.30 1 299 25 25 ASP CB C 39.40 0.30 1 300 25 25 ASP CG C 177.84 0.30 1 301 25 25 ASP N N 121.84 0.20 1 302 26 26 GLN H H 8.23 0.02 1 303 26 26 GLN HA H 3.94 0.02 1 304 26 26 GLN HB2 H 2.29 0.02 1 305 26 26 GLN HB3 H 2.13 0.02 1 306 26 26 GLN HG2 H 2.40 0.02 1 307 26 26 GLN HG3 H 2.40 0.02 1 308 26 26 GLN HE21 H 7.11 0.02 1 309 26 26 GLN HE22 H 7.12 0.02 1 310 26 26 GLN C C 176.95 0.30 1 311 26 26 GLN CA C 57.68 0.30 1 312 26 26 GLN CB C 28.10 0.30 1 313 26 26 GLN CG C 35.30 0.30 1 314 26 26 GLN CD C 179.14 0.30 1 315 26 26 GLN N N 121.95 0.20 1 316 26 26 GLN NE2 N 111.80 0.20 1 317 27 27 LYS H H 8.32 0.02 1 318 27 27 LYS HA H 4.15 0.02 1 319 27 27 LYS HB2 H 1.99 0.02 1 320 27 27 LYS HB3 H 1.92 0.02 1 321 27 27 LYS HG2 H 1.47 0.02 1 322 27 27 LYS HG3 H 1.57 0.02 1 323 27 27 LYS HD2 H 1.73 0.02 1 324 27 27 LYS HD3 H 1.73 0.02 1 325 27 27 LYS HE2 H 2.97 0.02 1 326 27 27 LYS HE3 H 2.97 0.02 1 327 27 27 LYS C C 178.50 0.30 1 328 27 27 LYS CA C 59.10 0.30 1 329 27 27 LYS CB C 31.98 0.30 1 330 27 27 LYS CG C 24.53 0.30 1 331 27 27 LYS CD C 28.86 0.30 1 332 27 27 LYS CE C 41.84 0.30 1 333 27 27 LYS N N 121.40 0.20 1 334 28 28 GLU H H 8.04 0.02 1 335 28 28 GLU HA H 4.12 0.02 1 336 28 28 GLU HB2 H 2.14 0.02 1 337 28 28 GLU HB3 H 2.02 0.02 1 338 28 28 GLU HG2 H 2.43 0.02 1 339 28 28 GLU HG3 H 2.41 0.02 1 340 28 28 GLU C C 178.90 0.30 1 341 28 28 GLU CA C 58.50 0.30 1 342 28 28 GLU CB C 28.70 0.30 1 343 28 28 GLU CG C 35.10 0.30 1 344 28 28 GLU CD C 174.00 0.30 1 345 28 28 GLU N N 120.02 0.20 1 346 29 29 GLU H H 8.29 0.02 1 347 29 29 GLU HA H 3.98 0.02 1 348 29 29 GLU HB2 H 2.14 0.02 1 349 29 29 GLU HB3 H 2.14 0.02 1 350 29 29 GLU HG2 H 2.28 0.02 1 351 29 29 GLU HG3 H 2.31 0.02 1 352 29 29 GLU C C 178.70 0.30 1 353 29 29 GLU CA C 59.30 0.30 1 354 29 29 GLU CB C 28.90 0.30 1 355 29 29 GLU CG C 35.30 0.30 1 356 29 29 GLU CD C 174.00 0.30 9 357 29 29 GLU N N 123.00 0.20 1 358 30 30 ASP H H 8.74 0.02 1 359 30 30 ASP HA H 4.52 0.02 1 360 30 30 ASP HB2 H 2.99 0.02 1 361 30 30 ASP HB3 H 2.80 0.02 1 362 30 30 ASP C C 178.70 0.30 1 363 30 30 ASP CA C 57.60 0.30 1 364 30 30 ASP CB C 40.40 0.30 1 365 30 30 ASP CG C 177.84 0.30 1 366 30 30 ASP N N 121.14 0.20 1 367 31 31 ARG H H 8.04 0.02 1 368 31 31 ARG HA H 4.01 0.02 1 369 31 31 ARG HB2 H 1.98 0.02 1 370 31 31 ARG HB3 H 1.98 0.02 1 371 31 31 ARG HG2 H 1.70 0.02 1 372 31 31 ARG HG3 H 1.70 0.02 1 373 31 31 ARG HD2 H 3.19 0.02 1 374 31 31 ARG HD3 H 3.27 0.02 1 375 31 31 ARG C C 177.80 0.30 1 376 31 31 ARG CA C 58.80 0.30 1 377 31 31 ARG CB C 29.60 0.30 1 378 31 31 ARG CG C 26.90 0.30 1 379 31 31 ARG CD C 43.20 0.30 1 380 31 31 ARG N N 121.71 0.20 1 381 32 32 ARG H H 7.56 0.02 1 382 32 32 ARG HA H 4.01 0.02 1 383 32 32 ARG HB2 H 1.90 0.02 1 384 32 32 ARG HB3 H 1.80 0.02 1 385 32 32 ARG HG2 H 1.51 0.02 1 386 32 32 ARG HG3 H 1.76 0.02 1 387 32 32 ARG HD2 H 3.28 0.02 1 388 32 32 ARG HD3 H 3.18 0.02 1 389 32 32 ARG C C 178.30 0.30 1 390 32 32 ARG CA C 58.53 0.30 1 391 32 32 ARG CB C 30.56 0.30 1 392 32 32 ARG CG C 27.91 0.30 1 393 32 32 ARG CD C 43.22 0.30 1 394 32 32 ARG N N 117.65 0.20 1 395 33 33 ASN H H 8.14 0.02 1 396 33 33 ASN HA H 4.36 0.02 1 397 33 33 ASN HB2 H 2.25 0.02 1 398 33 33 ASN HB3 H 1.85 0.02 1 399 33 33 ASN C C 175.25 0.30 1 400 33 33 ASN CA C 55.10 0.30 1 401 33 33 ASN CB C 39.00 0.30 1 402 33 33 ASN CG C 175.78 0.30 1 403 33 33 ASN N N 116.71 0.20 1 404 33 33 ASN ND2 N 112.79 0.20 1 405 34 34 TYR H H 8.28 0.02 1 406 34 34 TYR HA H 5.13 0.02 1 407 34 34 TYR HB2 H 2.99 0.02 1 408 34 34 TYR HB3 H 2.99 0.02 1 409 34 34 TYR HD1 H 6.90 0.02 1 410 34 34 TYR HD2 H 6.90 0.02 1 411 34 34 TYR HE1 H 7.18 0.02 1 412 34 34 TYR HE2 H 7.18 0.02 1 413 34 34 TYR CG C 132.38 0.30 9 414 34 34 TYR CD1 C 127.84 0.30 1 415 34 34 TYR CD2 C 127.84 0.30 1 416 35 35 PRO HA H 4.58 0.02 1 417 35 35 PRO HB2 H 2.48 0.02 1 418 35 35 PRO HB3 H 2.00 0.02 1 419 35 35 PRO HG2 H 1.98 0.02 1 420 35 35 PRO HG3 H 3.66 0.02 1 421 35 35 PRO HD2 H 3.36 0.02 1 422 35 35 PRO CA C 72.28 0.30 1 423 35 35 PRO CB C 50.25 0.30 1 424 35 35 PRO CG C 27.44 0.30 1 425 36 36 THR H H 8.02 0.02 1 426 36 36 THR HA H 4.45 0.02 1 427 36 36 THR HB H 4.52 0.02 1 428 36 36 THR HG2 H 1.20 0.02 1 429 36 36 THR C C 174.80 0.30 1 430 36 36 THR CA C 61.30 0.30 1 431 36 36 THR CB C 69.16 0.30 1 432 36 36 THR CG2 C 21.66 0.30 1 433 36 36 THR N N 107.93 0.20 1 434 37 37 ASN H H 7.59 0.02 1 435 37 37 ASN HA H 4.64 0.02 1 436 37 37 ASN HB2 H 2.84 0.02 1 437 37 37 ASN HB3 H 2.64 0.02 1 438 37 37 ASN C C 176.40 0.30 1 439 37 37 ASN CA C 53.38 0.30 1 440 37 37 ASN CB C 38.53 0.30 1 441 37 37 ASN CG C 175.78 0.30 1 442 37 37 ASN N N 122.77 0.20 1 443 37 37 ASN ND2 N 112.79 0.20 9 444 38 38 THR H H 8.33 0.02 1 445 38 38 THR HA H 4.29 0.02 1 446 38 38 THR HB H 4.28 0.02 1 447 38 38 THR HG2 H 1.11 0.02 1 448 38 38 THR C C 173.80 0.30 1 449 38 38 THR CA C 61.30 0.30 1 450 38 38 THR CB C 69.16 0.30 1 451 38 38 THR CG2 C 21.50 0.30 1 452 38 38 THR N N 114.94 0.20 1 453 39 39 TYR H H 7.36 0.02 1 454 39 39 TYR HA H 4.74 0.02 1 455 39 39 TYR HB2 H 3.01 0.02 1 456 39 39 TYR HB3 H 2.94 0.02 1 457 39 39 TYR HD1 H 7.06 0.02 1 458 39 39 TYR HD2 H 7.06 0.02 1 459 39 39 TYR HE1 H 6.72 0.02 1 460 39 39 TYR HE2 H 6.72 0.02 1 461 39 39 TYR C C 174.80 0.30 1 462 39 39 TYR CA C 55.88 0.30 1 463 39 39 TYR CB C 39.78 0.30 1 464 39 39 TYR CG C 129.29 0.30 1 465 39 39 TYR CD1 C 127.84 0.30 1 466 39 39 TYR CD2 C 127.84 0.30 1 467 39 39 TYR CZ C 156.37 0.30 9 468 39 39 TYR N N 121.47 0.20 1 469 40 40 LYS H H 8.44 0.02 1 470 40 40 LYS HA H 4.40 0.02 1 471 40 40 LYS HB2 H 1.74 0.02 1 472 40 40 LYS HB3 H 1.74 0.02 1 473 40 40 LYS HG2 H 1.53 0.02 1 474 40 40 LYS HG3 H 1.43 0.02 1 475 40 40 LYS HD2 H 1.54 0.02 1 476 40 40 LYS HD3 H 1.54 0.02 1 477 40 40 LYS HE2 H 2.94 0.02 1 478 40 40 LYS HE3 H 2.94 0.02 1 479 40 40 LYS C C 177.20 0.30 1 480 40 40 LYS CA C 56.30 0.30 1 481 40 40 LYS CB C 34.31 0.30 1 482 40 40 LYS CG C 25.90 0.30 1 483 40 40 LYS CD C 29.94 0.30 1 484 40 40 LYS CE C 42.00 0.30 1 485 40 40 LYS N N 122.69 0.20 1 486 41 41 THR H H 8.66 0.02 1 487 41 41 THR HA H 4.18 0.02 1 488 41 41 THR HB H 4.74 0.02 1 489 41 41 THR HG2 H 1.28 0.02 1 490 41 41 THR C C 175.40 0.30 1 491 41 41 THR CA C 61.66 0.30 1 492 41 41 THR CB C 71.50 0.30 1 493 41 41 THR CG2 C 20.41 0.30 1 494 41 41 THR N N 116.03 0.20 1 495 42 42 LEU H H 8.76 0.02 1 496 42 42 LEU HA H 4.28 0.02 1 497 42 42 LEU HB2 H 1.61 0.02 1 498 42 42 LEU HB3 H 1.65 0.02 1 499 42 42 LEU HG H 1.59 0.02 1 500 42 42 LEU HD1 H 1.04 0.02 1 501 42 42 LEU HD2 H 0.88 0.02 1 502 42 42 LEU C C 178.70 0.30 1 503 42 42 LEU CA C 57.28 0.30 1 504 42 42 LEU CB C 41.66 0.30 1 505 42 42 LEU CG C 27.44 0.30 1 506 42 42 LEU CD1 C 23.22 0.30 1 507 42 42 LEU CD2 C 25.72 0.30 1 508 42 42 LEU N N 124.18 0.20 1 509 43 43 GLU H H 8.73 0.02 1 510 43 43 GLU HA H 3.86 0.02 1 511 43 43 GLU HB2 H 1.70 0.02 1 512 43 43 GLU HB3 H 2.26 0.02 1 513 43 43 GLU HG2 H 2.66 0.02 1 514 43 43 GLU HG3 H 2.18 0.02 1 515 43 43 GLU C C 180.30 0.30 1 516 43 43 GLU CA C 61.50 0.30 1 517 43 43 GLU CB C 28.22 0.30 1 518 43 43 GLU CG C 37.91 0.30 1 519 43 43 GLU CD C 174.00 0.30 1 520 43 43 GLU N N 117.05 0.20 1 521 44 44 LEU H H 8.53 0.02 1 522 44 44 LEU HA H 4.15 0.02 1 523 44 44 LEU HB2 H 2.05 0.02 1 524 44 44 LEU HB3 H 1.61 0.02 1 525 44 44 LEU HG H 1.52 0.02 1 526 44 44 LEU HD1 H 1.03 0.02 1 527 44 44 LEU HD2 H 1.05 0.02 1 528 44 44 LEU C C 178.11 0.30 1 529 44 44 LEU CA C 57.91 0.30 1 530 44 44 LEU CB C 40.03 0.30 1 531 44 44 LEU CG C 27.44 0.30 1 532 44 44 LEU CD1 C 27.60 0.30 1 533 44 44 LEU CD2 C 24.94 0.30 1 534 44 44 LEU N N 123.85 0.20 1 535 45 45 GLU H H 8.54 0.02 1 536 45 45 GLU HA H 4.03 0.02 1 537 45 45 GLU HB2 H 2.41 0.02 1 538 45 45 GLU HB3 H 2.14 0.02 1 539 45 45 GLU HG2 H 2.57 0.02 1 540 45 45 GLU HG3 H 2.19 0.02 1 541 45 45 GLU C C 180.80 0.30 1 542 45 45 GLU CA C 59.94 0.30 1 543 45 45 GLU CB C 28.38 0.30 1 544 45 45 GLU CG C 35.56 0.30 1 545 45 45 GLU CD C 174.00 0.30 9 546 45 45 GLU N N 121.35 0.20 1 547 46 46 ILE H H 9.11 0.02 1 548 46 46 ILE HA H 3.64 0.02 1 549 46 46 ILE HB H 1.88 0.02 1 550 46 46 ILE HG12 H 0.99 0.02 1 551 46 46 ILE HG13 H 1.86 0.02 1 552 46 46 ILE HG2 H 0.94 0.02 1 553 46 46 ILE HD1 H 0.80 0.02 1 554 46 46 ILE C C 178.70 0.30 1 555 46 46 ILE CA C 66.10 0.30 1 556 46 46 ILE CB C 38.53 0.30 1 557 46 46 ILE CG1 C 31.97 0.30 1 558 46 46 ILE CG2 C 16.82 0.30 1 559 46 46 ILE CD1 C 14.47 0.30 1 560 46 46 ILE N N 122.87 0.20 1 561 47 47 ALA H H 8.12 0.02 1 562 47 47 ALA HA H 4.28 0.02 1 563 47 47 ALA HB H 1.55 0.02 1 564 47 47 ALA C C 182.00 0.30 1 565 47 47 ALA CA C 55.00 0.30 1 566 47 47 ALA CB C 17.29 0.30 1 567 47 47 ALA N N 125.81 0.20 1 568 48 48 GLU H H 9.35 0.02 1 569 48 48 GLU HA H 3.95 0.02 1 570 48 48 GLU HB2 H 2.13 0.02 1 571 48 48 GLU HB3 H 2.02 0.02 1 572 48 48 GLU HG2 H 2.08 0.02 1 573 48 48 GLU HG3 H 2.62 0.02 1 574 48 48 GLU C C 179.60 0.30 1 575 48 48 GLU CA C 60.20 0.30 1 576 48 48 GLU CB C 28.75 0.30 1 577 48 48 GLU CG C 37.30 0.30 1 578 48 48 GLU CD C 174.00 0.30 9 579 48 48 GLU N N 120.46 0.20 1 580 49 49 SER H H 8.39 0.02 1 581 49 49 SER HA H 4.33 0.02 1 582 49 49 SER HB2 H 4.05 0.02 1 583 49 49 SER HB3 H 4.05 0.02 1 584 49 49 SER C C 177.10 0.30 1 585 49 49 SER CA C 61.81 0.30 1 586 49 49 SER CB C 62.75 0.30 1 587 49 49 SER N N 119.00 0.20 1 588 50 50 ASP H H 8.01 0.02 1 589 50 50 ASP HA H 4.68 0.02 1 590 50 50 ASP HB2 H 2.80 0.02 1 591 50 50 ASP HB3 H 2.80 0.02 1 592 50 50 ASP C C 178.70 0.30 1 593 50 50 ASP CA C 57.60 0.30 1 594 50 50 ASP CB C 41.35 0.30 1 595 50 50 ASP CG C 177.84 0.30 1 596 50 50 ASP N N 123.87 0.20 1 597 51 51 VAL H H 7.49 0.02 1 598 51 51 VAL HA H 3.40 0.02 1 599 51 51 VAL HB H 2.54 0.02 1 600 51 51 VAL HG1 H 1.04 0.02 1 601 51 51 VAL HG2 H 0.93 0.02 1 602 51 51 VAL C C 178.00 0.30 1 603 51 51 VAL CA C 67.60 0.30 1 604 51 51 VAL CB C 31.50 0.30 1 605 51 51 VAL CG1 C 22.60 0.30 1 606 51 51 VAL CG2 C 22.00 0.30 1 607 51 51 VAL N N 118.50 0.20 1 608 52 52 GLU H H 7.49 0.02 1 609 52 52 GLU HA H 4.04 0.02 1 610 52 52 GLU HB2 H 2.38 0.02 1 611 52 52 GLU HB3 H 2.09 0.02 1 612 52 52 GLU HG2 H 2.57 0.02 1 613 52 52 GLU HG3 H 2.41 0.02 1 614 52 52 GLU C C 180.60 0.30 1 615 52 52 GLU CA C 59.47 0.30 1 616 52 52 GLU CB C 28.85 0.30 1 617 52 52 GLU CG C 35.88 0.30 1 618 52 52 GLU CD C 174.00 0.30 1 619 52 52 GLU N N 116.92 0.20 1 620 53 53 VAL H H 8.38 0.02 1 621 53 53 VAL HA H 3.45 0.02 1 622 53 53 VAL HB H 2.40 0.02 1 623 53 53 VAL HG1 H 1.02 0.02 1 624 53 53 VAL HG2 H 0.90 0.02 1 625 53 53 VAL C C 177.50 0.30 1 626 53 53 VAL CA C 67.75 0.30 1 627 53 53 VAL CB C 31.97 0.30 1 628 53 53 VAL CG1 C 22.91 0.30 1 629 53 53 VAL CG2 C 21.81 0.30 1 630 53 53 VAL N N 122.73 0.20 1 631 54 54 LYS H H 8.48 0.02 1 632 54 54 LYS HA H 4.12 0.02 1 633 54 54 LYS HB2 H 1.90 0.02 1 634 54 54 LYS HB3 H 1.90 0.02 1 635 54 54 LYS HG2 H 1.53 0.02 1 636 54 54 LYS HG3 H 1.67 0.02 1 637 54 54 LYS HD2 H 1.02 0.02 1 638 54 54 LYS HD3 H 1.02 0.02 1 639 54 54 LYS HE2 H 2.98 0.02 1 640 54 54 LYS HE3 H 2.98 0.02 1 641 54 54 LYS C C 181.10 0.30 1 642 54 54 LYS CA C 58.90 0.30 1 643 54 54 LYS CB C 30.70 0.30 1 644 54 54 LYS CG C 27.00 0.30 1 645 54 54 LYS CD C 23.85 0.30 1 646 54 54 LYS CE C 42.10 0.30 1 647 54 54 LYS N N 120.14 0.20 1 648 55 55 LYS H H 9.18 0.02 1 649 55 55 LYS HA H 3.90 0.02 1 650 55 55 LYS HB2 H 1.93 0.02 1 651 55 55 LYS HB3 H 1.96 0.02 1 652 55 55 LYS HG2 H 1.65 0.02 1 653 55 55 LYS HG3 H 1.41 0.02 1 654 55 55 LYS HD2 H 1.65 0.02 1 655 55 55 LYS HD3 H 1.65 0.02 1 656 55 55 LYS HE2 H 2.81 0.02 1 657 55 55 LYS HE3 H 2.92 0.02 1 658 55 55 LYS C C 178.70 0.30 1 659 55 55 LYS CA C 60.72 0.30 1 660 55 55 LYS CB C 32.91 0.30 1 661 55 55 LYS CG C 25.41 0.30 1 662 55 55 LYS CD C 29.78 0.30 1 663 55 55 LYS CE C 41.30 0.30 1 664 55 55 LYS N N 123.75 0.20 1 665 56 56 ALA H H 8.01 0.02 1 666 56 56 ALA HA H 4.27 0.02 1 667 56 56 ALA HB H 1.54 0.02 1 668 56 56 ALA C C 178.00 0.30 1 669 56 56 ALA CA C 54.94 0.30 1 670 56 56 ALA CB C 17.20 0.30 1 671 56 56 ALA N N 124.57 0.20 1 672 57 57 GLU H H 9.03 0.02 1 673 57 57 GLU HA H 3.86 0.02 1 674 57 57 GLU HB2 H 2.19 0.02 1 675 57 57 GLU HB3 H 2.00 0.02 1 676 57 57 GLU HG2 H 2.22 0.02 1 677 57 57 GLU HG3 H 2.66 0.02 1 678 57 57 GLU C C 178.70 0.30 1 679 57 57 GLU CA C 59.94 0.30 1 680 57 57 GLU CB C 29.94 0.30 1 681 57 57 GLU CG C 37.44 0.30 1 682 57 57 GLU CD C 174.00 0.30 1 683 57 57 GLU N N 122.00 0.20 1 684 58 58 LEU H H 7.98 0.02 1 685 58 58 LEU HA H 4.09 0.02 1 686 58 58 LEU HB2 H 2.25 0.02 1 687 58 58 LEU HB3 H 1.33 0.02 1 688 58 58 LEU HG H 1.54 0.02 1 689 58 58 LEU HD1 H 1.02 0.02 1 690 58 58 LEU HD2 H 1.04 0.02 1 691 58 58 LEU C C 177.20 0.30 1 692 58 58 LEU CA C 58.53 0.30 1 693 58 58 LEU CB C 40.88 0.30 1 694 58 58 LEU CG C 27.59 0.30 1 695 58 58 LEU CD1 C 23.85 0.30 1 696 58 58 LEU CD2 C 27.28 0.30 1 697 58 58 LEU N N 121.92 0.20 1 698 59 59 GLU H H 7.87 0.02 1 699 59 59 GLU HA H 4.05 0.02 1 700 59 59 GLU HB2 H 2.12 0.02 1 701 59 59 GLU HB3 H 2.15 0.02 1 702 59 59 GLU HG2 H 2.35 0.02 1 703 59 59 GLU HG3 H 2.43 0.02 1 704 59 59 GLU C C 178.90 0.30 1 705 59 59 GLU CA C 59.00 0.30 1 706 59 59 GLU CB C 28.40 0.30 1 707 59 59 GLU CG C 35.25 0.30 1 708 59 59 GLU CD C 174.00 0.30 9 709 59 59 GLU N N 118.74 0.20 1 710 60 60 LEU H H 7.74 0.02 1 711 60 60 LEU HA H 4.06 0.02 1 712 60 60 LEU HB2 H 2.14 0.02 1 713 60 60 LEU HB3 H 1.22 0.02 1 714 60 60 LEU HG H 1.54 0.02 1 715 60 60 LEU HD1 H 0.97 0.02 1 716 60 60 LEU HD2 H 1.02 0.02 1 717 60 60 LEU C C 177.50 0.30 1 718 60 60 LEU CA C 58.53 0.30 1 719 60 60 LEU CB C 41.18 0.30 1 720 60 60 LEU CG C 27.59 0.30 1 721 60 60 LEU CD1 C 27.28 0.30 1 722 60 60 LEU CD2 C 23.85 0.30 1 723 60 60 LEU N N 119.90 0.20 1 724 61 61 VAL H H 8.21 0.02 1 725 61 61 VAL HA H 3.86 0.02 1 726 61 61 VAL HB H 2.20 0.02 1 727 61 61 VAL HG1 H 1.10 0.02 1 728 61 61 VAL HG2 H 0.94 0.02 1 729 61 61 VAL C C 179.30 0.30 1 730 61 61 VAL CA C 66.19 0.30 1 731 61 61 VAL CB C 31.25 0.30 1 732 61 61 VAL CG1 C 22.90 0.30 1 733 61 61 VAL CG2 C 22.44 0.30 1 734 61 61 VAL N N 118.93 0.20 1 735 62 62 LYS H H 8.36 0.02 1 736 62 62 LYS HA H 3.84 0.02 1 737 62 62 LYS HB2 H 1.79 0.02 1 738 62 62 LYS HB3 H 1.97 0.02 1 739 62 62 LYS HG2 H 1.39 0.02 1 740 62 62 LYS HG3 H 1.71 0.02 1 741 62 62 LYS HD2 H 1.63 0.02 1 742 62 62 LYS HD3 H 1.63 0.02 1 743 62 62 LYS HE2 H 2.83 0.02 1 744 62 62 LYS HE3 H 2.83 0.02 1 745 62 62 LYS C C 180.00 0.30 1 746 62 62 LYS CA C 60.41 0.30 1 747 62 62 LYS CB C 32.44 0.30 1 748 62 62 LYS CG C 26.66 0.30 1 749 62 62 LYS CD C 29.60 0.30 1 750 62 62 LYS CE C 41.50 0.30 1 751 62 62 LYS N N 119.77 0.20 1 752 63 63 GLU H H 8.07 0.02 1 753 63 63 GLU HA H 4.05 0.02 1 754 63 63 GLU HB2 H 2.13 0.02 1 755 63 63 GLU HB3 H 2.13 0.02 1 756 63 63 GLU HG2 H 2.37 0.02 1 757 63 63 GLU HG3 H 2.37 0.02 1 758 63 63 GLU C C 180.00 0.30 1 759 63 63 GLU CA C 58.70 0.30 1 760 63 63 GLU CB C 29.00 0.30 1 761 63 63 GLU CG C 35.20 0.30 1 762 63 63 GLU CD C 174.00 0.30 9 763 63 63 GLU N N 120.15 0.20 1 764 64 64 GLU H H 8.75 0.02 1 765 64 64 GLU HA H 3.86 0.02 1 766 64 64 GLU HB2 H 2.02 0.02 1 767 64 64 GLU HB3 H 2.17 0.02 1 768 64 64 GLU HG2 H 2.61 0.02 1 769 64 64 GLU HG3 H 2.08 0.02 1 770 64 64 GLU C C 176.90 0.30 1 771 64 64 GLU CA C 59.00 0.30 1 772 64 64 GLU CB C 29.90 0.30 1 773 64 64 GLU CG C 37.60 0.30 1 774 64 64 GLU CD C 174.00 0.30 9 775 64 64 GLU N N 118.61 0.20 1 776 65 65 ALA H H 7.41 0.02 1 777 65 65 ALA HA H 4.31 0.02 1 778 65 65 ALA HB H 1.41 0.02 1 779 65 65 ALA C C 177.60 0.30 1 780 65 65 ALA CA C 52.44 0.30 1 781 65 65 ALA CB C 19.16 0.30 1 782 65 65 ALA N N 120.11 0.20 1 783 66 66 LYS H H 6.97 0.02 1 784 66 66 LYS HA H 4.03 0.02 1 785 66 66 LYS HB2 H 1.86 0.02 1 786 66 66 LYS HB3 H 1.80 0.02 1 787 66 66 LYS HG2 H 1.40 0.02 1 788 66 66 LYS HG3 H 1.74 0.02 1 789 66 66 LYS HD2 H 1.74 0.02 1 790 66 66 LYS HD3 H 1.74 0.02 1 791 66 66 LYS HE2 H 2.95 0.02 1 792 66 66 LYS HE3 H 2.81 0.02 1 793 66 66 LYS C C 175.10 0.30 1 794 66 66 LYS CA C 57.60 0.30 1 795 66 66 LYS CB C 33.85 0.30 1 796 66 66 LYS CG C 25.56 0.30 1 797 66 66 LYS CD C 29.47 0.30 1 798 66 66 LYS CE C 42.20 0.30 1 799 66 66 LYS N N 121.02 0.20 1 800 67 67 GLU H H 8.07 0.02 1 801 67 67 GLU HA H 4.67 0.02 1 802 67 67 GLU HB2 H 1.92 0.02 1 803 67 67 GLU HB3 H 1.84 0.02 1 804 67 67 GLU HG2 H 2.19 0.02 1 805 67 67 GLU HG3 H 2.19 0.02 1 806 67 67 GLU C C 174.00 0.30 9 807 67 67 GLU CA C 52.60 0.30 1 808 67 67 GLU CB C 32.28 0.30 1 809 67 67 GLU CG C 35.56 0.30 1 810 67 67 GLU N N 121.06 0.20 1 811 68 68 PRO HA H 4.77 0.02 1 812 68 68 PRO HB2 H 2.41 0.02 1 813 68 68 PRO HB3 H 2.05 0.02 1 814 68 68 PRO HG2 H 1.88 0.02 1 815 68 68 PRO HG3 H 3.50 0.02 1 816 68 68 PRO CA C 64.94 0.30 1 817 69 69 ARG H H 8.63 0.02 1 818 69 69 ARG HA H 4.08 0.02 1 819 69 69 ARG HB2 H 1.69 0.02 1 820 69 69 ARG HB3 H 1.82 0.02 1 821 69 69 ARG HG2 H 1.51 0.02 1 822 69 69 ARG HG3 H 1.67 0.02 1 823 69 69 ARG HD2 H 3.32 0.02 1 824 69 69 ARG HD3 H 3.20 0.02 1 825 69 69 ARG C C 176.33 0.30 1 826 69 69 ARG CA C 56.50 0.30 1 827 69 69 ARG CB C 31.50 0.30 1 828 69 69 ARG CG C 27.44 0.30 1 829 69 69 ARG CD C 44.00 0.30 1 830 69 69 ARG N N 123.42 0.20 1 831 70 70 ASN H H 9.65 0.02 1 832 70 70 ASN HA H 4.87 0.02 1 833 70 70 ASN HB2 H 2.68 0.02 1 834 70 70 ASN HB3 H 3.10 0.02 1 835 70 70 ASN C C 175.78 0.30 1 836 70 70 ASN CA C 51.97 0.30 1 837 70 70 ASN CB C 38.53 0.30 1 838 70 70 ASN CG C 175.78 0.30 1 839 70 70 ASN N N 126.43 0.20 1 840 70 70 ASN ND2 N 112.79 0.20 1 841 71 71 GLU H H 8.96 0.02 1 842 71 71 GLU HA H 3.97 0.02 1 843 71 71 GLU HB2 H 2.09 0.02 1 844 71 71 GLU HB3 H 2.00 0.02 1 845 71 71 GLU HG2 H 2.35 0.02 1 846 71 71 GLU HG3 H 2.43 0.02 1 847 71 71 GLU C C 179.00 0.30 1 848 71 71 GLU CA C 59.47 0.30 1 849 71 71 GLU CB C 29.16 0.30 1 850 71 71 GLU CG C 35.41 0.30 1 851 71 71 GLU N N 125.23 0.20 1 852 72 72 GLU H H 8.28 0.02 1 853 72 72 GLU HA H 4.13 0.02 1 854 72 72 GLU HB2 H 2.13 0.02 1 855 72 72 GLU HB3 H 2.13 0.02 1 856 72 72 GLU HG2 H 2.33 0.02 1 857 72 72 GLU HG3 H 2.33 0.02 1 858 72 72 GLU C C 179.20 0.30 1 859 72 72 GLU CA C 59.30 0.30 1 860 72 72 GLU CB C 29.16 0.30 1 861 72 72 GLU CG C 36.19 0.30 1 862 72 72 GLU N N 120.16 0.20 1 863 73 73 LYS H H 7.69 0.02 1 864 73 73 LYS HA H 4.10 0.02 1 865 73 73 LYS HB2 H 1.69 0.02 1 866 73 73 LYS HB3 H 1.89 0.02 1 867 73 73 LYS HG2 H 1.34 0.02 1 868 73 73 LYS HG3 H 1.48 0.02 1 869 73 73 LYS HD2 H 1.65 0.02 1 870 73 73 LYS HE2 H 2.95 0.02 1 871 73 73 LYS HE3 H 2.95 0.02 1 872 73 73 LYS C C 180.80 0.30 1 873 73 73 LYS CA C 58.69 0.30 1 874 73 73 LYS CB C 31.97 0.30 1 875 73 73 LYS CG C 25.56 0.30 1 876 73 73 LYS CD C 28.53 0.30 1 877 73 73 LYS CE C 41.80 0.30 1 878 73 73 LYS N N 120.97 0.20 1 879 74 74 VAL H H 8.32 0.02 1 880 74 74 VAL HA H 3.40 0.02 1 881 74 74 VAL HB H 2.18 0.02 1 882 74 74 VAL HG1 H 0.92 0.02 1 883 74 74 VAL HG2 H 0.92 0.02 1 884 74 74 VAL C C 177.30 0.30 1 885 74 74 VAL CA C 67.90 0.30 1 886 74 74 VAL CB C 31.97 0.30 1 887 74 74 VAL CG1 C 23.53 0.30 1 888 74 74 VAL CG2 C 21.81 0.30 1 889 74 74 VAL N N 123.01 0.20 1 890 75 75 LYS H H 8.11 0.02 1 891 75 75 LYS HA H 3.89 0.02 1 892 75 75 LYS HB2 H 1.97 0.02 1 893 75 75 LYS HB3 H 1.97 0.02 1 894 75 75 LYS HG2 H 1.65 0.02 1 895 75 75 LYS HG3 H 1.40 0.02 1 896 75 75 LYS HD2 H 1.71 0.02 1 897 75 75 LYS HD3 H 1.71 0.02 1 898 75 75 LYS HE2 H 2.96 0.02 1 899 75 75 LYS HE3 H 2.96 0.02 1 900 75 75 LYS C C 180.40 0.30 1 901 75 75 LYS CA C 60.56 0.30 1 902 75 75 LYS CB C 32.44 0.30 1 903 75 75 LYS CG C 25.41 0.30 1 904 75 75 LYS CD C 29.63 0.30 1 905 75 75 LYS CE C 41.90 0.30 1 906 75 75 LYS N N 120.67 0.20 1 907 76 76 GLN H H 8.07 0.02 1 908 76 76 GLN HA H 4.13 0.02 1 909 76 76 GLN HB2 H 2.16 0.02 1 910 76 76 GLN HB3 H 2.16 0.02 1 911 76 76 GLN HG2 H 2.46 0.02 1 912 76 76 GLN HG3 H 2.58 0.02 1 913 76 76 GLN HE21 H 6.78 0.02 1 914 76 76 GLN HE22 H 6.81 0.02 1 915 76 76 GLN C C 178.40 0.30 1 916 76 76 GLN CA C 58.85 0.30 1 917 76 76 GLN CB C 28.22 0.30 1 918 76 76 GLN CG C 33.69 0.30 1 919 76 76 GLN CD C 179.14 0.30 1 920 76 76 GLN N N 120.66 0.20 1 921 76 76 GLN NE2 N 111.80 0.20 1 922 77 77 ALA H H 8.36 0.02 1 923 77 77 ALA HA H 4.28 0.02 1 924 77 77 ALA HB H 1.54 0.02 1 925 77 77 ALA C C 181.40 0.30 1 926 77 77 ALA CA C 54.96 0.30 1 927 77 77 ALA CB C 17.75 0.30 1 928 77 77 ALA N N 124.49 0.20 1 929 78 78 LYS H H 8.88 0.02 1 930 78 78 LYS HA H 3.96 0.02 1 931 78 78 LYS HB2 H 1.97 0.02 1 932 78 78 LYS HB3 H 1.97 0.02 1 933 78 78 LYS HG2 H 1.66 0.02 1 934 78 78 LYS HG3 H 1.40 0.02 1 935 78 78 LYS HD2 H 1.67 0.02 1 936 78 78 LYS HD3 H 1.67 0.02 1 937 78 78 LYS HE2 H 2.91 0.02 1 938 78 78 LYS HE3 H 2.91 0.02 1 939 78 78 LYS C C 178.80 0.30 1 940 78 78 LYS CA C 60.41 0.30 1 941 78 78 LYS CB C 32.75 0.30 1 942 78 78 LYS CG C 26.97 0.30 1 943 78 78 LYS CD C 29.63 0.30 1 944 78 78 LYS CE C 41.90 0.30 1 945 78 78 LYS N N 122.40 0.20 1 946 79 79 ALA H H 7.97 0.02 1 947 79 79 ALA HA H 4.22 0.02 1 948 79 79 ALA HB H 1.56 0.02 1 949 79 79 ALA C C 180.80 0.30 1 950 79 79 ALA CA C 54.94 0.30 1 951 79 79 ALA CB C 17.44 0.30 1 952 79 79 ALA N N 123.75 0.20 1 953 80 80 GLU H H 8.03 0.02 1 954 80 80 GLU HA H 4.31 0.02 1 955 80 80 GLU HB2 H 2.21 0.02 1 956 80 80 GLU HB3 H 2.21 0.02 1 957 80 80 GLU HG2 H 2.36 0.02 1 958 80 80 GLU HG3 H 2.48 0.02 1 959 80 80 GLU C C 179.05 0.30 1 960 80 80 GLU CA C 59.00 0.30 1 961 80 80 GLU CB C 28.90 0.30 1 962 80 80 GLU CG C 34.94 0.30 1 963 80 80 GLU CD C 174.00 0.30 9 964 80 80 GLU N N 121.30 0.20 1 965 81 81 VAL H H 7.82 0.02 1 966 81 81 VAL HA H 3.44 0.02 1 967 81 81 VAL HB H 2.40 0.02 1 968 81 81 VAL HG1 H 1.02 0.02 1 969 81 81 VAL HG2 H 0.97 0.02 1 970 81 81 VAL C C 177.90 0.30 1 971 81 81 VAL CA C 67.75 0.30 1 972 81 81 VAL CB C 31.66 0.30 1 973 81 81 VAL CG1 C 23.85 0.30 1 974 81 81 VAL CG2 C 21.97 0.30 1 975 81 81 VAL N N 120.20 0.20 1 976 82 82 GLU H H 7.98 0.02 1 977 82 82 GLU HA H 3.99 0.02 1 978 82 82 GLU HB2 H 2.15 0.02 1 979 82 82 GLU HB3 H 2.15 0.02 1 980 82 82 GLU HG2 H 2.35 0.02 1 981 82 82 GLU HG3 H 2.43 0.02 1 982 82 82 GLU C C 179.90 0.30 1 983 82 82 GLU CA C 59.78 0.30 1 984 82 82 GLU CB C 28.70 0.30 1 985 82 82 GLU CG C 35.72 0.30 1 986 82 82 GLU N N 118.34 0.20 1 987 83 83 SER H H 8.39 0.02 1 988 83 83 SER HA H 4.32 0.02 1 989 83 83 SER HB2 H 4.05 0.02 1 990 83 83 SER HB3 H 4.05 0.02 1 991 83 83 SER C C 178.07 0.30 1 992 83 83 SER CA C 61.50 0.30 1 993 83 83 SER CB C 62.75 0.30 1 994 83 83 SER N N 117.04 0.20 1 995 84 84 LYS H H 8.48 0.02 1 996 84 84 LYS HA H 4.17 0.02 1 997 84 84 LYS HB2 H 1.92 0.02 1 998 84 84 LYS HB3 H 2.06 0.02 1 999 84 84 LYS HG2 H 1.82 0.02 1 1000 84 84 LYS HG3 H 1.46 0.02 1 1001 84 84 LYS HD2 H 1.64 0.02 1 1002 84 84 LYS HD3 H 1.64 0.02 1 1003 84 84 LYS HE2 H 3.11 0.02 1 1004 84 84 LYS HE3 H 2.99 0.02 1 1005 84 84 LYS C C 180.81 0.30 1 1006 84 84 LYS CA C 57.30 0.30 1 1007 84 84 LYS CB C 30.20 0.30 1 1008 84 84 LYS CG C 24.50 0.30 1 1009 84 84 LYS CD C 26.90 0.30 1 1010 84 84 LYS CE C 42.10 0.30 1 1011 84 84 LYS N N 122.00 0.20 1 1012 85 85 LYS H H 9.10 0.02 1 1013 85 85 LYS HA H 4.01 0.02 1 1014 85 85 LYS HB2 H 1.91 0.02 1 1015 85 85 LYS HB3 H 1.89 0.02 1 1016 85 85 LYS HG2 H 1.71 0.02 1 1017 85 85 LYS HG3 H 1.45 0.02 1 1018 85 85 LYS HD2 H 1.62 0.02 1 1019 85 85 LYS HD3 H 1.62 0.02 1 1020 85 85 LYS HE2 H 2.77 0.02 1 1021 85 85 LYS HE3 H 2.85 0.02 1 1022 85 85 LYS C C 178.91 0.30 1 1023 85 85 LYS CA C 60.41 0.30 1 1024 85 85 LYS CB C 32.44 0.30 1 1025 85 85 LYS CG C 26.90 0.30 1 1026 85 85 LYS CD C 29.50 0.30 1 1027 85 85 LYS CE C 41.90 0.30 1 1028 85 85 LYS N N 123.42 0.20 1 1029 86 86 ALA H H 8.18 0.02 1 1030 86 86 ALA HA H 4.20 0.02 1 1031 86 86 ALA HB H 1.58 0.02 1 1032 86 86 ALA C C 180.77 0.30 1 1033 86 86 ALA CA C 54.96 0.30 1 1034 86 86 ALA CB C 17.45 0.30 1 1035 86 86 ALA N N 124.17 0.20 1 1036 87 87 GLU H H 7.42 0.02 1 1037 87 87 GLU HA H 4.51 0.02 1 1038 87 87 GLU HB2 H 2.16 0.02 1 1039 87 87 GLU HB3 H 2.03 0.02 1 1040 87 87 GLU HG2 H 2.28 0.02 1 1041 87 87 GLU HG3 H 2.50 0.02 1 1042 87 87 GLU C C 177.78 0.30 1 1043 87 87 GLU CA C 58.10 0.30 1 1044 87 87 GLU CB C 28.60 0.30 1 1045 87 87 GLU CG C 34.00 0.30 1 1046 87 87 GLU CD C 174.00 0.30 1 1047 87 87 GLU N N 121.52 0.20 1 1048 88 88 ALA H H 7.66 0.02 1 1049 88 88 ALA HA H 4.15 0.02 1 1050 88 88 ALA HB H 1.51 0.02 1 1051 88 88 ALA C C 180.81 0.30 1 1052 88 88 ALA CA C 55.72 0.30 1 1053 88 88 ALA CB C 18.22 0.30 1 1054 88 88 ALA N N 123.40 0.20 1 1055 89 89 THR H H 8.63 0.02 1 1056 89 89 THR HA H 3.91 0.02 1 1057 89 89 THR HB H 4.27 0.02 1 1058 89 89 THR HG2 H 1.27 0.02 1 1059 89 89 THR C C 176.15 0.30 1 1060 89 89 THR CA C 66.34 0.30 1 1061 89 89 THR CB C 68.21 0.30 1 1062 89 89 THR CG2 C 21.80 0.30 1 1063 89 89 THR N N 117.00 0.20 1 1064 90 90 ARG H H 7.93 0.02 1 1065 90 90 ARG HA H 4.01 0.02 1 1066 90 90 ARG HB2 H 2.20 0.02 1 1067 90 90 ARG HB3 H 1.94 0.02 1 1068 90 90 ARG HG2 H 1.70 0.02 1 1069 90 90 ARG HG3 H 1.39 0.02 1 1070 90 90 ARG HD2 H 3.39 0.02 1 1071 90 90 ARG HD3 H 3.04 0.02 1 1072 90 90 ARG C C 179.32 0.30 1 1073 90 90 ARG CA C 59.93 0.30 1 1074 90 90 ARG CB C 30.40 0.30 1 1075 90 90 ARG CG C 27.70 0.30 1 1076 90 90 ARG CD C 42.80 0.30 1 1077 90 90 ARG N N 125.11 0.20 1 1078 91 91 LEU H H 7.92 0.02 1 1079 91 91 LEU HA H 4.03 0.02 1 1080 91 91 LEU HB2 H 1.36 0.02 1 1081 91 91 LEU HB3 H 2.02 0.02 1 1082 91 91 LEU HG H 1.83 0.02 1 1083 91 91 LEU HD1 H 0.87 0.02 1 1084 91 91 LEU HD2 H 0.78 0.02 1 1085 91 91 LEU C C 178.88 0.30 1 1086 91 91 LEU CA C 57.90 0.30 1 1087 91 91 LEU CB C 43.22 0.30 1 1088 91 91 LEU CG C 27.13 0.30 1 1089 91 91 LEU CD1 C 26.97 0.30 1 1090 91 91 LEU CD2 C 22.75 0.30 1 1091 91 91 LEU N N 120.15 0.20 1 1092 92 92 GLU H H 8.18 0.02 1 1093 92 92 GLU HA H 4.00 0.02 1 1094 92 92 GLU HB2 H 2.17 0.02 1 1095 92 92 GLU HB3 H 2.17 0.02 1 1096 92 92 GLU HG2 H 2.36 0.02 1 1097 92 92 GLU HG3 H 2.36 0.02 1 1098 92 92 GLU C C 178.97 0.30 1 1099 92 92 GLU CA C 58.69 0.30 1 1100 92 92 GLU CB C 28.90 0.30 1 1101 92 92 GLU CG C 35.05 0.30 1 1102 92 92 GLU CD C 174.00 0.30 9 1103 92 92 GLU N N 119.68 0.20 1 1104 93 93 LYS H H 8.04 0.02 1 1105 93 93 LYS HA H 4.16 0.02 1 1106 93 93 LYS HB2 H 2.09 0.02 1 1107 93 93 LYS HB3 H 1.92 0.02 1 1108 93 93 LYS HG2 H 1.47 0.02 1 1109 93 93 LYS HG3 H 1.47 0.02 1 1110 93 93 LYS HD2 H 1.66 0.02 1 1111 93 93 LYS HD3 H 1.66 0.02 1 1112 93 93 LYS HE2 H 2.96 0.02 1 1113 93 93 LYS HE3 H 2.97 0.02 1 1114 93 93 LYS C C 178.30 0.30 1 1115 93 93 LYS CA C 59.10 0.30 1 1116 93 93 LYS CB C 31.90 0.30 1 1117 93 93 LYS CG C 25.10 0.30 1 1118 93 93 LYS CD C 28.80 0.30 1 1119 93 93 LYS CE C 42.20 0.30 1 1120 93 93 LYS N N 121.54 0.20 1 1121 94 94 ILE H H 7.58 0.02 1 1122 94 94 ILE HA H 3.79 0.02 1 1123 94 94 ILE HB H 2.16 0.02 1 1124 94 94 ILE HG12 H 1.07 0.02 1 1125 94 94 ILE HG13 H 1.95 0.02 1 1126 94 94 ILE HG2 H 0.94 0.02 1 1127 94 94 ILE HD1 H 0.90 0.02 1 1128 94 94 ILE C C 178.91 0.30 1 1129 94 94 ILE CA C 65.50 0.30 1 1130 94 94 ILE CB C 37.44 0.30 1 1131 94 94 ILE CG1 C 28.83 0.30 1 1132 94 94 ILE CG2 C 17.50 0.30 1 1133 94 94 ILE CD1 C 13.15 0.30 1 1134 94 94 ILE N N 121.10 0.20 1 1135 95 95 LYS H H 7.85 0.02 1 1136 95 95 LYS HA H 3.79 0.02 1 1137 95 95 LYS HB2 H 1.71 0.02 1 1138 95 95 LYS HB3 H 2.22 0.02 1 1139 95 95 LYS HG2 H 1.33 0.02 1 1140 95 95 LYS HG3 H 1.47 0.02 1 1141 95 95 LYS HD2 H 1.63 0.02 1 1142 95 95 LYS HD3 H 1.63 0.02 1 1143 95 95 LYS HE2 H 2.97 0.02 1 1144 95 95 LYS HE3 H 2.97 0.02 1 1145 95 95 LYS C C 178.95 0.30 1 1146 95 95 LYS CA C 59.93 0.30 1 1147 95 95 LYS CB C 31.94 0.30 1 1148 95 95 LYS CG C 24.60 0.30 1 1149 95 95 LYS CD C 29.40 0.30 1 1150 95 95 LYS CE C 41.90 0.30 1 1151 95 95 LYS N N 121.54 0.20 1 1152 96 96 THR H H 8.69 0.02 1 1153 96 96 THR HA H 3.95 0.02 1 1154 96 96 THR HB H 4.36 0.02 1 1155 96 96 THR HG2 H 1.31 0.02 1 1156 96 96 THR C C 177.02 0.30 1 1157 96 96 THR CA C 66.34 0.30 1 1158 96 96 THR CB C 68.21 0.30 1 1159 96 96 THR CG2 C 21.80 0.30 1 1160 96 96 THR N N 117.60 0.20 1 1161 97 97 ASP H H 8.84 0.02 1 1162 97 97 ASP HA H 4.41 0.02 1 1163 97 97 ASP HB2 H 2.92 0.02 1 1164 97 97 ASP HB3 H 2.65 0.02 1 1165 97 97 ASP C C 179.25 0.30 1 1166 97 97 ASP CA C 56.82 0.30 1 1167 97 97 ASP CB C 39.66 0.30 1 1168 97 97 ASP CG C 177.84 0.30 1 1169 97 97 ASP N N 125.23 0.20 1 1170 98 98 ARG H H 8.41 0.02 1 1171 98 98 ARG HA H 4.15 0.02 1 1172 98 98 ARG HB2 H 1.99 0.02 1 1173 98 98 ARG HB3 H 1.99 0.02 1 1174 98 98 ARG HG2 H 1.69 0.02 1 1175 98 98 ARG HG3 H 1.91 0.02 1 1176 98 98 ARG HD2 H 3.17 0.02 1 1177 98 98 ARG HD3 H 3.07 0.02 1 1178 98 98 ARG C C 176.40 0.30 1 1179 98 98 ARG CA C 59.49 0.30 1 1180 98 98 ARG CB C 30.19 0.30 1 1181 98 98 ARG CG C 27.00 0.30 1 1182 98 98 ARG CD C 43.90 0.30 1 1183 98 98 ARG N N 122.96 0.20 1 1184 99 99 LYS H H 8.03 0.02 1 1185 99 99 LYS HA H 4.20 0.02 1 1186 99 99 LYS HB2 H 1.98 0.02 1 1187 99 99 LYS HB3 H 1.98 0.02 1 1188 99 99 LYS HG2 H 1.49 0.02 1 1189 99 99 LYS HG3 H 1.60 0.02 1 1190 99 99 LYS HD2 H 1.70 0.02 1 1191 99 99 LYS HD3 H 1.70 0.02 1 1192 99 99 LYS HE2 H 2.99 0.02 1 1193 99 99 LYS HE3 H 2.99 0.02 1 1194 99 99 LYS C C 177.80 0.30 1 1195 99 99 LYS CA C 58.80 0.30 1 1196 99 99 LYS CB C 31.90 0.30 1 1197 99 99 LYS CG C 24.50 0.30 1 1198 99 99 LYS CD C 29.00 0.30 1 1199 99 99 LYS CE C 41.80 0.30 1 1200 99 99 LYS N N 121.92 0.20 1 1201 100 100 LYS H H 8.12 0.02 1 1202 100 100 LYS HA H 4.16 0.02 1 1203 100 100 LYS HB2 H 1.92 0.02 1 1204 100 100 LYS HB3 H 1.92 0.02 1 1205 100 100 LYS HG2 H 1.34 0.02 1 1206 100 100 LYS HG3 H 0.94 0.02 1 1207 100 100 LYS HD2 H 1.65 0.02 1 1208 100 100 LYS HD3 H 1.65 0.02 1 1209 100 100 LYS HE2 H 2.93 0.02 1 1210 100 100 LYS HE3 H 2.93 0.02 1 1211 100 100 LYS C C 177.00 0.30 1 1212 100 100 LYS CA C 59.10 0.30 1 1213 100 100 LYS CB C 32.10 0.30 1 1214 100 100 LYS CG C 24.80 0.30 1 1215 100 100 LYS CD C 29.00 0.30 1 1216 100 100 LYS CE C 41.90 0.30 1 1217 100 100 LYS N N 120.73 0.20 1 1218 101 101 ALA H H 8.02 0.02 1 1219 101 101 ALA HA H 4.17 0.02 1 1220 101 101 ALA HB H 1.52 0.02 1 1221 101 101 ALA C C 181.00 0.30 1 1222 101 101 ALA CA C 54.60 0.30 1 1223 101 101 ALA CB C 17.81 0.30 1 1224 101 101 ALA N N 122.90 0.20 1 1225 102 102 GLU H H 8.26 0.02 9 1226 102 102 GLU HA H 4.17 0.02 9 1227 102 102 GLU HB2 H 1.88 0.02 9 1228 102 102 GLU HB3 H 1.88 0.02 9 1229 102 102 GLU HG2 H 2.49 0.02 9 1230 102 102 GLU HG3 H 2.22 0.02 9 1231 102 102 GLU C C 179.19 0.30 9 1232 102 102 GLU CA C 59.50 0.30 9 1233 102 102 GLU CB C 32.00 0.30 9 1234 102 102 GLU CG C 36.40 0.30 9 1235 102 102 GLU N N 121.20 0.20 9 1236 103 103 GLU H H 7.97 0.02 9 1237 103 103 GLU HA H 4.09 0.02 9 1238 103 103 GLU HB2 H 2.13 0.02 9 1239 103 103 GLU HB3 H 2.05 0.02 9 1240 103 103 GLU HG2 H 2.33 0.02 9 1241 103 103 GLU HG3 H 2.33 0.02 9 1242 103 103 GLU C C 179.24 0.30 9 1243 103 103 GLU CA C 59.00 0.30 9 1244 103 103 GLU CB C 30.00 0.30 9 1245 103 103 GLU CG C 36.00 0.30 9 1246 103 103 GLU N N 122.90 0.20 9 1247 104 104 GLU H H 8.22 0.02 9 1248 104 104 GLU HA H 4.09 0.02 9 1249 104 104 GLU HB2 H 2.08 0.02 9 1250 104 104 GLU HB3 H 2.08 0.02 9 1251 104 104 GLU HG2 H 2.46 0.02 9 1252 104 104 GLU HG3 H 2.28 0.02 9 1253 104 104 GLU C C 178.50 0.30 9 1254 104 104 GLU CA C 59.00 0.30 9 1255 104 104 GLU CB C 29.20 0.30 9 1256 104 104 GLU CG C 36.00 0.30 9 1257 104 104 GLU N N 119.20 0.20 9 1258 105 105 ALA H H 7.81 0.02 9 1259 105 105 ALA HA H 4.20 0.02 9 1260 105 105 ALA HB H 1.58 0.02 9 1261 105 105 ALA C C 180.60 0.30 9 1262 105 105 ALA CA C 54.80 0.30 9 1263 105 105 ALA CB C 17.26 0.30 9 1264 105 105 ALA N N 123.42 0.20 9 1265 106 106 LYS H H 8.92 0.02 9 1266 106 106 LYS HA H 4.01 0.02 9 1267 106 106 LYS HB2 H 1.97 0.02 9 1268 106 106 LYS HB3 H 1.97 0.02 9 1269 106 106 LYS HG2 H 1.63 0.02 9 1270 106 106 LYS HG3 H 1.46 0.02 9 1271 106 106 LYS HD2 H 1.73 0.02 9 1272 106 106 LYS HD3 H 1.73 0.02 9 1273 106 106 LYS HE2 H 2.79 0.02 9 1274 106 106 LYS HE3 H 2.79 0.02 9 1275 106 106 LYS C C 178.80 0.30 9 1276 106 106 LYS CA C 58.40 0.30 9 1277 106 106 LYS CB C 32.50 0.30 9 1278 106 106 LYS CG C 24.90 0.30 9 1279 106 106 LYS CD C 29.20 0.30 9 1280 106 106 LYS CE C 41.90 0.30 9 1281 106 106 LYS N N 122.80 0.20 9 1282 107 107 ARG H H 7.97 0.02 9 1283 107 107 ARG HA H 4.12 0.02 9 1284 107 107 ARG HB2 H 1.74 0.02 9 1285 107 107 ARG HB3 H 2.05 0.02 9 1286 107 107 ARG HG2 H 1.57 0.02 9 1287 107 107 ARG HG3 H 1.58 0.02 9 1288 107 107 ARG HD2 H 2.94 0.02 9 1289 107 107 ARG HD3 H 2.94 0.02 9 1290 107 107 ARG C C 178.90 0.30 9 1291 107 107 ARG CA C 58.70 0.30 9 1292 107 107 ARG CB C 30.00 0.30 9 1293 107 107 ARG CG C 27.10 0.30 9 1294 107 107 ARG CD C 43.20 0.30 9 1295 107 107 ARG N N 122.68 0.20 9 1296 108 108 LYS H H 8.23 0.02 9 1297 108 108 LYS HA H 3.97 0.02 9 1298 108 108 LYS HB2 H 1.95 0.02 9 1299 108 108 LYS HB3 H 1.95 0.02 9 1300 108 108 LYS HG2 H 1.47 0.02 9 1301 108 108 LYS HG3 H 1.47 0.02 9 1302 108 108 LYS HD2 H 1.67 0.02 9 1303 108 108 LYS HD3 H 1.67 0.02 9 1304 108 108 LYS HE2 H 2.94 0.02 9 1305 108 108 LYS HE3 H 2.94 0.02 9 1306 108 108 LYS C C 178.30 0.30 9 1307 108 108 LYS CA C 58.50 0.30 9 1308 108 108 LYS CB C 32.10 0.30 9 1309 108 108 LYS CG C 24.80 0.30 9 1310 108 108 LYS CD C 29.00 0.30 9 1311 108 108 LYS CE C 41.90 0.30 9 1312 108 108 LYS N N 121.40 0.20 9 1313 109 109 ALA H H 7.94 0.02 1 1314 109 109 ALA HA H 4.22 0.02 1 1315 109 109 ALA HB H 1.47 0.02 1 1316 109 109 ALA C C 179.00 0.30 1 1317 109 109 ALA CA C 53.70 0.30 1 1318 109 109 ALA CB C 18.01 0.30 1 1319 109 109 ALA N N 123.03 0.20 1 1320 110 110 ALA H H 7.88 0.02 1 1321 110 110 ALA HA H 4.28 0.02 1 1322 110 110 ALA HB H 1.50 0.02 1 1323 110 110 ALA C C 179.30 0.30 1 1324 110 110 ALA CA C 53.60 0.30 1 1325 110 110 ALA CB C 18.32 0.30 1 1326 110 110 ALA N N 121.61 0.20 1 1327 111 111 GLU H H 8.02 0.02 1 1328 111 111 GLU HA H 4.20 0.02 1 1329 111 111 GLU HB2 H 2.09 0.02 1 1330 111 111 GLU HB3 H 2.09 0.02 1 1331 111 111 GLU HG2 H 2.43 0.02 1 1332 111 111 GLU HG3 H 2.34 0.02 1 1333 111 111 GLU C C 177.70 0.30 1 1334 111 111 GLU CA C 57.50 0.30 1 1335 111 111 GLU CB C 29.80 0.30 1 1336 111 111 GLU CG C 35.60 0.30 1 1337 111 111 GLU CD C 174.00 0.30 9 1338 111 111 GLU N N 119.56 0.20 1 1339 112 112 GLU H H 8.17 0.02 1 1340 112 112 GLU HA H 4.20 0.02 1 1341 112 112 GLU HB2 H 2.07 0.02 1 1342 112 112 GLU HB3 H 2.07 0.02 1 1343 112 112 GLU HG2 H 2.32 0.02 1 1344 112 112 GLU HG3 H 2.40 0.02 1 1345 112 112 GLU C C 177.00 0.30 1 1346 112 112 GLU CA C 57.10 0.30 1 1347 112 112 GLU CB C 29.30 0.30 1 1348 112 112 GLU CG C 35.50 0.30 1 1349 112 112 GLU CD C 174.00 0.30 9 1350 112 112 GLU N N 121.00 0.20 1 1351 113 113 ASP H H 8.19 0.02 1 1352 113 113 ASP HA H 4.55 0.02 1 1353 113 113 ASP HB2 H 2.71 0.02 1 1354 113 113 ASP HB3 H 2.71 0.02 1 1355 113 113 ASP C C 176.56 0.30 1 1356 113 113 ASP CA C 54.87 0.30 1 1357 113 113 ASP CB C 40.50 0.30 1 1358 113 113 ASP CG C 177.84 0.30 1 1359 113 113 ASP N N 121.20 0.20 1 1360 114 114 LYS H H 7.91 0.02 1 1361 114 114 LYS HA H 4.28 0.02 1 1362 114 114 LYS HB2 H 1.87 0.02 1 1363 114 114 LYS HB3 H 1.82 0.02 1 1364 114 114 LYS HG2 H 1.44 0.02 1 1365 114 114 LYS HG3 H 1.44 0.02 1 1366 114 114 LYS HD2 H 1.70 0.02 1 1367 114 114 LYS HD3 H 1.70 0.02 1 1368 114 114 LYS HE2 H 3.00 0.02 1 1369 114 114 LYS HE3 H 3.00 0.02 1 1370 114 114 LYS C C 177.20 0.30 1 1371 114 114 LYS CA C 56.90 0.30 1 1372 114 114 LYS CB C 32.80 0.30 1 1373 114 114 LYS CG C 24.60 0.30 1 1374 114 114 LYS CD C 28.90 0.30 1 1375 114 114 LYS CE C 42.00 0.30 1 1376 114 114 LYS N N 121.48 0.20 1 1377 115 115 VAL H H 7.96 0.02 1 1378 115 115 VAL HA H 4.04 0.02 1 1379 115 115 VAL HB H 2.13 0.02 1 1380 115 115 VAL HG1 H 0.97 0.02 1 1381 115 115 VAL HG2 H 0.92 0.02 1 1382 115 115 VAL C C 176.40 0.30 1 1383 115 115 VAL CA C 62.42 0.30 1 1384 115 115 VAL CB C 31.94 0.30 1 1385 115 115 VAL CG1 C 20.56 0.30 1 1386 115 115 VAL CG2 C 20.56 0.30 1 1387 115 115 VAL N N 120.70 0.20 1 1388 116 116 LYS H H 8.14 0.02 1 1389 116 116 LYS HA H 4.28 0.02 1 1390 116 116 LYS HB2 H 1.76 0.02 1 1391 116 116 LYS HB3 H 1.84 0.02 1 1392 116 116 LYS HG2 H 1.47 0.02 1 1393 116 116 LYS HG3 H 1.44 0.02 1 1394 116 116 LYS HD2 H 1.70 0.02 1 1395 116 116 LYS HD3 H 1.70 0.02 1 1396 116 116 LYS HE2 H 3.00 0.02 1 1397 116 116 LYS HE3 H 3.00 0.02 1 1398 116 116 LYS C C 176.50 0.30 1 1399 116 116 LYS CA C 56.30 0.30 1 1400 116 116 LYS CB C 33.00 0.30 1 1401 116 116 LYS CG C 24.70 0.30 1 1402 116 116 LYS CD C 28.90 0.30 1 1403 116 116 LYS CE C 42.10 0.30 1 1404 116 116 LYS N N 125.25 0.20 1 1405 117 117 GLU H H 8.31 0.02 1 1406 117 117 GLU HA H 4.24 0.02 1 1407 117 117 GLU HB2 H 2.03 0.02 1 1408 117 117 GLU HB3 H 1.94 0.02 1 1409 117 117 GLU HG2 H 2.28 0.02 1 1410 117 117 GLU HG3 H 2.31 0.02 1 1411 117 117 GLU C C 175.90 0.30 1 1412 117 117 GLU CA C 56.50 0.30 1 1413 117 117 GLU CB C 30.10 0.30 1 1414 117 117 GLU CG C 35.50 0.30 1 1415 117 117 GLU CD C 174.00 0.30 9 1416 117 117 GLU N N 122.90 0.20 1 1417 118 118 LYS H H 8.24 0.02 1 1418 118 118 LYS HA H 4.62 0.02 1 1419 118 118 LYS HB2 H 1.86 0.02 1 1420 118 118 LYS HB3 H 1.74 0.02 1 1421 118 118 LYS HG2 H 1.47 0.02 1 1422 118 118 LYS HG3 H 1.47 0.02 1 1423 118 118 LYS HD2 H 1.70 0.02 1 1424 118 118 LYS HE2 H 2.99 0.02 1 1425 118 118 LYS HE3 H 2.99 0.02 1 1426 118 118 LYS C C 173.50 0.30 1 1427 118 118 LYS CA C 53.90 0.30 1 1428 118 118 LYS CB C 32.50 0.30 1 1429 118 118 LYS CG C 24.60 0.30 1 1430 118 118 LYS CD C 28.81 0.30 1 1431 118 118 LYS CE C 42.35 0.30 1 1432 118 118 LYS N N 124.70 0.20 1 1433 119 119 PRO HB2 H 1.93 0.02 9 1434 119 119 PRO HG2 H 1.90 0.02 9 1435 119 119 PRO HG3 H 1.03 0.02 9 1436 119 119 PRO HD2 H 3.79 0.02 9 1437 119 119 PRO HD3 H 3.24 0.02 9 1438 119 119 PRO C C 176.71 0.30 9 1439 119 119 PRO CA C 64.53 0.30 9 1440 119 119 PRO CB C 30.98 0.30 9 1441 119 119 PRO CG C 27.62 0.30 9 1442 119 119 PRO CD C 51.20 0.30 9 stop_ save_