data_30205 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of apo PCP1 from yersiniabactin synthetase ; _BMRB_accession_number 30205 _BMRB_flat_file_name bmr30205.str _Entry_type original _Submission_date 2016-12-02 _Accession_date 2016-12-02 _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 Harden B. J. . 2 Frueh D. P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 615 "13C chemical shifts" 466 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-04-20 update BMRB 'update entry citation' 2017-02-03 original author 'original release' stop_ _Original_release_date 2016-12-21 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Molecular Cross-Talk between Nonribosomal Peptide Synthetase Carrier Proteins and Unstructured Linker Regions ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28120469 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Harden B. J. . 2 Frueh D. P. . stop_ _Journal_abbreviation Chembiochem _Journal_name_full 'Chembiochem : a European journal of chemical biology' _Journal_volume 18 _Journal_issue 7 _Journal_ISSN 1439-7633 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 629 _Page_last 632 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HMWP2 nonribosomal peptide synthetase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'HMWP2 nonribosomal peptide synthetase' _Molecular_mass 12353.520 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; GTIDYQALKRRHTPEAENPA EADLPQGDIEKQVAALWQQL LSTGNVTRETDFFQQGGDSL LATRLTGQLHQAGYEAQLSD LFNHPRLADFAATLRKTDVP VEQPFVHSPED ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 THR 3 3 ILE 4 4 ASP 5 5 TYR 6 6 GLN 7 7 ALA 8 8 LEU 9 9 LYS 10 10 ARG 11 11 ARG 12 12 HIS 13 13 THR 14 14 PRO 15 15 GLU 16 16 ALA 17 17 GLU 18 18 ASN 19 19 PRO 20 20 ALA 21 21 GLU 22 22 ALA 23 23 ASP 24 24 LEU 25 25 PRO 26 26 GLN 27 27 GLY 28 28 ASP 29 29 ILE 30 30 GLU 31 31 LYS 32 32 GLN 33 33 VAL 34 34 ALA 35 35 ALA 36 36 LEU 37 37 TRP 38 38 GLN 39 39 GLN 40 40 LEU 41 41 LEU 42 42 SER 43 43 THR 44 44 GLY 45 45 ASN 46 46 VAL 47 47 THR 48 48 ARG 49 49 GLU 50 50 THR 51 51 ASP 52 52 PHE 53 53 PHE 54 54 GLN 55 55 GLN 56 56 GLY 57 57 GLY 58 58 ASP 59 59 SER 60 60 LEU 61 61 LEU 62 62 ALA 63 63 THR 64 64 ARG 65 65 LEU 66 66 THR 67 67 GLY 68 68 GLN 69 69 LEU 70 70 HIS 71 71 GLN 72 72 ALA 73 73 GLY 74 74 TYR 75 75 GLU 76 76 ALA 77 77 GLN 78 78 LEU 79 79 SER 80 80 ASP 81 81 LEU 82 82 PHE 83 83 ASN 84 84 HIS 85 85 PRO 86 86 ARG 87 87 LEU 88 88 ALA 89 89 ASP 90 90 PHE 91 91 ALA 92 92 ALA 93 93 THR 94 94 LEU 95 95 ARG 96 96 LYS 97 97 THR 98 98 ASP 99 99 VAL 100 100 PRO 101 101 VAL 102 102 GLU 103 103 GLN 104 104 PRO 105 105 PHE 106 106 VAL 107 107 HIS 108 108 SER 109 109 PRO 110 110 GLU 111 111 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 enterobacteria 632 Bacteria . Yersinia pestis 'irp2, y2399, YPO1911' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '920 uM protein, 20 mM sodium phosphate, 150 mM sodium chloride, 1 mM EDTA, 1 mM DTT, 400 uM DSS, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 920 uM . DSS 400 uM 'natural abundance' DTT 1 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.4 mM protein, 20 mM sodium phosphate, 150 mM sodium chloride, 1 mM EDTA, 1 mM DTT, 400 uM DSS, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.4 mM . DSS 400 uM 'natural abundance' DTT 1 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '1.4 mM protein, 20 mM sodium phosphate, 150 mM sodium chloride, 1 mM EDTA, 1 mM DTT, 400 uM DSS, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.4 mM . DSS 400 uM 'natural abundance' DTT 1 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HN(COCA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_2 save_ save_3D_HN(CA)CB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CB' _Sample_label $sample_2 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-HSQC' _Sample_label $sample_1 save_ save_3D_1H-13C_HSQC-NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C HSQC-NOESY' _Sample_label $sample_3 save_ save_3D_H(CCCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCCO)NH' _Sample_label $sample_2 save_ save_3D_(H)C(CCO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C(CCO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200 . mM pH 6.60 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HN(CA)CO' '3D HN(CO)CA' '3D HN(COCA)CB' '3D HN(CA)CB' '3D HNCA' '3D 1H-15N NOESY-HSQC' '3D 1H-13C HSQC-NOESY' '3D H(CCCO)NH' '3D (H)C(CCO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.921 0.020 1 2 1 1 GLY HA3 H 3.921 0.020 1 3 1 1 GLY CA C 43.216 0.3 1 4 2 2 THR HA H 4.364 0.020 1 5 2 2 THR HB H 4.162 0.020 1 6 2 2 THR HG2 H 1.206 0.020 1 7 2 2 THR CA C 62.043 0.3 1 8 2 2 THR CB C 69.806 0.3 1 9 2 2 THR CG2 C 21.600 0.3 1 10 3 3 ILE H H 8.255 0.020 1 11 3 3 ILE HA H 4.050 0.020 1 12 3 3 ILE HB H 1.678 0.020 1 13 3 3 ILE HG12 H 1.073 0.020 2 14 3 3 ILE HG13 H 1.405 0.020 2 15 3 3 ILE HG2 H 0.606 0.020 1 16 3 3 ILE HD1 H 0.817 0.020 1 17 3 3 ILE C C 175.304 0.3 1 18 3 3 ILE CA C 60.969 0.3 1 19 3 3 ILE CB C 38.961 0.3 1 20 3 3 ILE CG1 C 27.367 0.3 1 21 3 3 ILE CG2 C 17.205 0.3 1 22 3 3 ILE CD1 C 12.891 0.3 1 23 3 3 ILE N N 123.551 0.3 1 24 4 4 ASP H H 8.283 0.020 1 25 4 4 ASP HA H 4.637 0.020 1 26 4 4 ASP HB2 H 2.551 0.020 2 27 4 4 ASP HB3 H 2.742 0.020 2 28 4 4 ASP C C 176.356 0.3 1 29 4 4 ASP CA C 53.405 0.3 1 30 4 4 ASP CB C 40.877 0.3 1 31 4 4 ASP N N 124.793 0.3 1 32 5 5 TYR H H 8.210 0.020 1 33 5 5 TYR HA H 4.315 0.020 1 34 5 5 TYR HB2 H 2.975 0.020 2 35 5 5 TYR HB3 H 3.077 0.020 2 36 5 5 TYR HD1 H 7.139 0.020 1 37 5 5 TYR HD2 H 7.139 0.020 1 38 5 5 TYR HE1 H 6.823 0.020 1 39 5 5 TYR HE2 H 6.823 0.020 1 40 5 5 TYR C C 176.951 0.3 1 41 5 5 TYR CA C 59.900 0.3 1 42 5 5 TYR CB C 38.363 0.3 1 43 5 5 TYR CD1 C 133.220 0.3 1 44 5 5 TYR CE1 C 118.264 0.3 1 45 5 5 TYR N N 122.633 0.3 1 46 6 6 GLN H H 8.273 0.020 1 47 6 6 GLN HA H 4.149 0.020 1 48 6 6 GLN HB2 H 2.076 0.020 1 49 6 6 GLN HB3 H 2.076 0.020 1 50 6 6 GLN HG2 H 2.342 0.020 1 51 6 6 GLN HG3 H 2.342 0.020 1 52 6 6 GLN C C 176.676 0.3 1 53 6 6 GLN CA C 57.021 0.3 1 54 6 6 GLN CB C 28.725 0.3 1 55 6 6 GLN CG C 33.921 0.3 1 56 6 6 GLN N N 120.186 0.3 1 57 7 7 ALA H H 7.873 0.020 1 58 7 7 ALA HA H 4.161 0.020 1 59 7 7 ALA HB H 1.396 0.020 1 60 7 7 ALA C C 178.609 0.3 1 61 7 7 ALA CA C 53.300 0.3 1 62 7 7 ALA CB C 18.798 0.3 1 63 7 7 ALA N N 123.259 0.3 1 64 8 8 LEU H H 7.838 0.020 1 65 8 8 LEU HA H 4.205 0.020 1 66 8 8 LEU HB2 H 1.595 0.020 2 67 8 8 LEU HB3 H 1.670 0.020 2 68 8 8 LEU HG H 1.645 0.020 1 69 8 8 LEU HD1 H 0.857 0.020 2 70 8 8 LEU HD2 H 0.890 0.020 2 71 8 8 LEU C C 177.889 0.3 1 72 8 8 LEU CA C 55.915 0.3 1 73 8 8 LEU CB C 42.194 0.3 1 74 8 8 LEU CG C 26.843 0.3 1 75 8 8 LEU CD1 C 23.467 0.3 1 76 8 8 LEU CD2 C 24.877 0.3 1 77 8 8 LEU N N 119.415 0.3 1 78 9 9 LYS H H 7.977 0.020 1 79 9 9 LYS HA H 4.232 0.020 1 80 9 9 LYS HB2 H 1.780 0.020 2 81 9 9 LYS HB3 H 1.841 0.020 2 82 9 9 LYS HG2 H 1.405 0.020 2 83 9 9 LYS HG3 H 1.474 0.020 2 84 9 9 LYS HD2 H 1.676 0.020 1 85 9 9 LYS HD3 H 1.676 0.020 1 86 9 9 LYS HE2 H 2.985 0.020 1 87 9 9 LYS HE3 H 2.985 0.020 1 88 9 9 LYS C C 176.814 0.3 1 89 9 9 LYS CA C 56.692 0.3 1 90 9 9 LYS CB C 32.676 0.3 1 91 9 9 LYS CG C 24.888 0.3 1 92 9 9 LYS CD C 29.071 0.3 1 93 9 9 LYS CE C 42.039 0.3 1 94 9 9 LYS N N 120.546 0.3 1 95 10 10 ARG H H 8.051 0.020 1 96 10 10 ARG HA H 4.289 0.020 1 97 10 10 ARG HB2 H 1.760 0.020 2 98 10 10 ARG HB3 H 1.829 0.020 2 99 10 10 ARG HG2 H 1.596 0.020 2 100 10 10 ARG HG3 H 1.644 0.020 2 101 10 10 ARG HD2 H 3.176 0.020 1 102 10 10 ARG HD3 H 3.176 0.020 1 103 10 10 ARG C C 176.276 0.3 1 104 10 10 ARG CA C 56.304 0.3 1 105 10 10 ARG CB C 30.820 0.3 1 106 10 10 ARG CG C 27.292 0.3 1 107 10 10 ARG CD C 43.341 0.3 1 108 10 10 ARG N N 121.030 0.3 1 109 11 11 ARG H H 8.213 0.020 1 110 11 11 ARG HB2 H 1.791 0.020 1 111 11 11 ARG HB3 H 1.791 0.020 1 112 11 11 ARG HD2 H 3.179 0.020 1 113 11 11 ARG HD3 H 3.179 0.020 1 114 11 11 ARG C C 176.047 0.3 1 115 11 11 ARG CA C 56.304 0.3 1 116 11 11 ARG CB C 30.929 0.3 1 117 11 11 ARG CG C 27.302 0.3 1 118 11 11 ARG CD C 43.556 0.3 1 119 11 11 ARG N N 121.751 0.3 1 120 12 12 HIS H H 8.466 0.020 1 121 12 12 HIS HA H 4.718 0.020 1 122 12 12 HIS HB2 H 3.136 0.020 2 123 12 12 HIS HB3 H 3.201 0.020 2 124 12 12 HIS HD2 H 7.166 0.020 1 125 12 12 HIS C C 174.824 0.3 1 126 12 12 HIS CA C 55.655 0.3 1 127 12 12 HIS CB C 29.927 0.3 1 128 12 12 HIS CD2 C 119.960 0.3 1 129 12 12 HIS N N 120.812 0.3 1 130 13 13 THR H H 8.113 0.020 1 131 13 13 THR HA H 4.595 0.020 1 132 13 13 THR HB H 4.177 0.020 1 133 13 13 THR HG2 H 1.210 0.020 1 134 13 13 THR C C 172.696 0.3 1 135 13 13 THR CA C 59.599 0.3 1 136 13 13 THR CB C 69.477 0.3 1 137 13 13 THR CG2 C 21.459 0.3 1 138 13 13 THR N N 118.223 0.3 1 139 14 14 PRO HA H 4.382 0.020 1 140 14 14 PRO HB2 H 2.330 0.020 1 141 14 14 PRO HB3 H 2.330 0.020 1 142 14 14 PRO HG2 H 1.955 0.020 1 143 14 14 PRO HG3 H 1.955 0.020 1 144 14 14 PRO HD2 H 3.721 0.020 2 145 14 14 PRO HD3 H 3.774 0.020 2 146 14 14 PRO CA C 63.505 0.3 1 147 14 14 PRO CB C 32.137 0.3 1 148 14 14 PRO CG C 27.367 0.3 1 149 14 14 PRO CD C 51.028 0.3 1 150 15 15 GLU H H 8.592 0.020 1 151 15 15 GLU HA H 4.206 0.020 1 152 15 15 GLU HB2 H 1.939 0.020 2 153 15 15 GLU HB3 H 2.033 0.020 2 154 15 15 GLU HG2 H 2.296 0.020 1 155 15 15 GLU HG3 H 2.296 0.020 1 156 15 15 GLU C C 176.345 0.3 1 157 15 15 GLU CA C 56.931 0.3 1 158 15 15 GLU CB C 29.982 0.3 1 159 15 15 GLU CG C 36.346 0.3 1 160 15 15 GLU N N 120.931 0.3 1 161 16 16 ALA H H 8.229 0.020 1 162 16 16 ALA HA H 4.285 0.020 1 163 16 16 ALA HB H 1.388 0.020 1 164 16 16 ALA C C 177.500 0.3 1 165 16 16 ALA CA C 52.435 0.3 1 166 16 16 ALA CB C 19.362 0.3 1 167 16 16 ALA N N 124.376 0.3 1 168 17 17 GLU H H 8.288 0.020 1 169 17 17 GLU HA H 4.232 0.020 1 170 17 17 GLU HB2 H 1.904 0.020 2 171 17 17 GLU HB3 H 2.015 0.020 2 172 17 17 GLU HG2 H 2.234 0.020 1 173 17 17 GLU HG3 H 2.234 0.020 1 174 17 17 GLU C C 175.967 0.3 1 175 17 17 GLU CA C 56.543 0.3 1 176 17 17 GLU CB C 30.461 0.3 1 177 17 17 GLU CG C 36.137 0.3 1 178 17 17 GLU N N 119.900 0.3 1 179 18 18 ASN H H 8.445 0.020 1 180 18 18 ASN HA H 4.986 0.020 1 181 18 18 ASN HB2 H 2.687 0.020 2 182 18 18 ASN HB3 H 2.843 0.020 2 183 18 18 ASN C C 173.337 0.3 1 184 18 18 ASN CA C 51.134 0.3 1 185 18 18 ASN CB C 38.901 0.3 1 186 18 18 ASN N N 120.148 0.3 1 187 19 19 PRO HA H 4.390 0.020 1 188 19 19 PRO HB2 H 1.980 0.020 2 189 19 19 PRO HB3 H 2.300 0.020 2 190 19 19 PRO HG2 H 1.985 0.020 1 191 19 19 PRO HG3 H 1.985 0.020 1 192 19 19 PRO HD2 H 3.743 0.020 1 193 19 19 PRO HD3 H 3.743 0.020 1 194 19 19 PRO C C 176.825 0.3 1 195 19 19 PRO CA C 63.475 0.3 1 196 19 19 PRO CB C 32.137 0.3 1 197 19 19 PRO CG C 27.236 0.3 1 198 19 19 PRO CD C 50.762 0.3 1 199 20 20 ALA H H 8.359 0.020 1 200 20 20 ALA HA H 4.293 0.020 1 201 20 20 ALA HB H 1.404 0.020 1 202 20 20 ALA C C 178.335 0.3 1 203 20 20 ALA CA C 52.688 0.3 1 204 20 20 ALA CB C 19.027 0.3 1 205 20 20 ALA N N 123.447 0.3 1 206 21 21 GLU H H 8.236 0.020 1 207 21 21 GLU HA H 4.175 0.020 1 208 21 21 GLU HB2 H 1.966 0.020 2 209 21 21 GLU HB3 H 2.076 0.020 2 210 21 21 GLU HG2 H 2.265 0.020 1 211 21 21 GLU HG3 H 2.265 0.020 1 212 21 21 GLU C C 176.974 0.3 1 213 21 21 GLU CA C 57.230 0.3 1 214 21 21 GLU CB C 29.982 0.3 1 215 21 21 GLU CG C 36.412 0.3 1 216 21 21 GLU N N 119.776 0.3 1 217 22 22 ALA H H 8.092 0.020 1 218 22 22 ALA HA H 4.234 0.020 1 219 22 22 ALA HB H 1.390 0.020 1 220 22 22 ALA C C 177.294 0.3 1 221 22 22 ALA CA C 53.011 0.3 1 222 22 22 ALA CB C 19.387 0.3 1 223 22 22 ALA N N 122.810 0.3 1 224 23 23 ASP H H 8.227 0.020 1 225 23 23 ASP HA H 4.669 0.020 1 226 23 23 ASP HB2 H 2.659 0.020 2 227 23 23 ASP HB3 H 2.773 0.020 2 228 23 23 ASP C C 175.784 0.3 1 229 23 23 ASP CA C 54.122 0.3 1 230 23 23 ASP CB C 41.020 0.3 1 231 23 23 ASP N N 117.143 0.3 1 232 24 24 LEU H H 7.691 0.020 1 233 24 24 LEU HA H 4.432 0.020 1 234 24 24 LEU HB2 H 1.534 0.020 2 235 24 24 LEU HB3 H 1.641 0.020 2 236 24 24 LEU HG H 1.770 0.020 1 237 24 24 LEU HD1 H 0.960 0.020 2 238 24 24 LEU HD2 H 0.900 0.020 2 239 24 24 LEU C C 174.801 0.3 1 240 24 24 LEU CA C 53.829 0.3 1 241 24 24 LEU CB C 40.530 0.3 1 242 24 24 LEU CG C 26.991 0.3 1 243 24 24 LEU CD1 C 25.317 0.3 1 244 24 24 LEU CD2 C 22.745 0.3 1 245 24 24 LEU N N 121.863 0.3 1 246 25 25 PRO HA H 4.237 0.020 1 247 25 25 PRO HB2 H 1.788 0.020 2 248 25 25 PRO HB3 H 1.665 0.020 2 249 25 25 PRO HG2 H 1.412 0.020 2 250 25 25 PRO HG3 H 1.994 0.020 2 251 25 25 PRO HD2 H 3.634 0.020 2 252 25 25 PRO HD3 H 3.841 0.020 2 253 25 25 PRO C C 174.984 0.3 1 254 25 25 PRO CA C 63.894 0.3 1 255 25 25 PRO CB C 31.938 0.3 1 256 25 25 PRO CG C 28.216 0.3 1 257 25 25 PRO CD C 50.569 0.3 1 258 26 26 GLN H H 9.120 0.020 1 259 26 26 GLN HA H 4.411 0.020 1 260 26 26 GLN HB2 H 1.843 0.020 2 261 26 26 GLN HB3 H 1.968 0.020 2 262 26 26 GLN HG2 H 2.396 0.020 1 263 26 26 GLN HG3 H 2.396 0.020 1 264 26 26 GLN HE21 H 7.588 0.020 1 265 26 26 GLN HE22 H 6.745 0.020 1 266 26 26 GLN C C 175.658 0.3 1 267 26 26 GLN CA C 54.780 0.3 1 268 26 26 GLN CB C 30.833 0.3 1 269 26 26 GLN CG C 33.028 0.3 1 270 26 26 GLN N N 125.117 0.3 1 271 26 26 GLN NE2 N 112.600 0.3 1 272 27 27 GLY H H 8.446 0.020 1 273 27 27 GLY HA2 H 3.837 0.020 2 274 27 27 GLY HA3 H 4.255 0.020 2 275 27 27 GLY C C 173.463 0.3 1 276 27 27 GLY CA C 44.193 0.3 1 277 27 27 GLY N N 111.022 0.3 1 278 28 28 ASP H H 8.307 0.020 1 279 28 28 ASP HA H 4.219 0.020 1 280 28 28 ASP HB2 H 2.591 0.020 2 281 28 28 ASP HB3 H 2.675 0.020 2 282 28 28 ASP C C 178.575 0.3 1 283 28 28 ASP CA C 57.858 0.3 1 284 28 28 ASP CB C 40.937 0.3 1 285 28 28 ASP N N 117.308 0.3 1 286 29 29 ILE H H 7.985 0.020 1 287 29 29 ILE HA H 3.678 0.020 1 288 29 29 ILE HB H 1.749 0.020 1 289 29 29 ILE HG12 H 1.143 0.020 1 290 29 29 ILE HG13 H 1.143 0.020 1 291 29 29 ILE HG2 H 0.652 0.020 1 292 29 29 ILE HD1 H 0.876 0.020 1 293 29 29 ILE C C 178.209 0.3 1 294 29 29 ILE CA C 65.587 0.3 1 295 29 29 ILE CB C 37.165 0.3 1 296 29 29 ILE CG1 C 28.744 0.3 1 297 29 29 ILE CG2 C 18.446 0.3 1 298 29 29 ILE CD1 C 13.013 0.3 1 299 29 29 ILE N N 120.024 0.3 1 300 30 30 GLU H H 8.647 0.020 1 301 30 30 GLU HA H 3.322 0.020 1 302 30 30 GLU HB2 H 1.838 0.020 1 303 30 30 GLU HB3 H 1.838 0.020 1 304 30 30 GLU HG2 H 1.702 0.020 2 305 30 30 GLU HG3 H 2.449 0.020 2 306 30 30 GLU C C 179.158 0.3 1 307 30 30 GLU CA C 60.837 0.3 1 308 30 30 GLU CB C 29.223 0.3 1 309 30 30 GLU CG C 37.854 0.3 1 310 30 30 GLU N N 119.240 0.3 1 311 31 31 LYS H H 7.839 0.020 1 312 31 31 LYS HA H 3.681 0.020 1 313 31 31 LYS HB2 H 1.785 0.020 1 314 31 31 LYS HB3 H 1.785 0.020 1 315 31 31 LYS HG2 H 1.242 0.020 2 316 31 31 LYS HG3 H 1.478 0.020 2 317 31 31 LYS HD2 H 1.516 0.020 2 318 31 31 LYS HD3 H 1.590 0.020 2 319 31 31 LYS HE2 H 2.899 0.020 1 320 31 31 LYS HE3 H 2.899 0.020 1 321 31 31 LYS C C 179.215 0.3 1 322 31 31 LYS CA C 60.427 0.3 1 323 31 31 LYS CB C 32.676 0.3 1 324 31 31 LYS CG C 26.712 0.3 1 325 31 31 LYS CD C 29.624 0.3 1 326 31 31 LYS CE C 42.095 0.3 1 327 31 31 LYS N N 115.738 0.3 1 328 32 32 GLN H H 7.945 0.020 1 329 32 32 GLN HA H 4.130 0.020 1 330 32 32 GLN HB2 H 2.215 0.020 2 331 32 32 GLN HB3 H 2.431 0.020 2 332 32 32 GLN HG2 H 2.243 0.020 2 333 32 32 GLN HG3 H 2.340 0.020 2 334 32 32 GLN C C 179.138 0.3 1 335 32 32 GLN CA C 58.651 0.3 1 336 32 32 GLN CB C 28.321 0.3 1 337 32 32 GLN CG C 33.864 0.3 1 338 32 32 GLN N N 121.254 0.3 1 339 33 33 VAL H H 8.520 0.020 1 340 33 33 VAL HA H 3.273 0.020 1 341 33 33 VAL HB H 1.688 0.020 1 342 33 33 VAL HG1 H 0.717 0.020 2 343 33 33 VAL HG2 H 0.368 0.020 2 344 33 33 VAL C C 176.905 0.3 1 345 33 33 VAL CA C 67.070 0.3 1 346 33 33 VAL CB C 30.999 0.3 1 347 33 33 VAL CG1 C 24.221 0.3 1 348 33 33 VAL CG2 C 22.714 0.3 1 349 33 33 VAL N N 119.488 0.3 1 350 34 34 ALA H H 8.560 0.020 1 351 34 34 ALA HA H 3.522 0.020 1 352 34 34 ALA HB H 1.267 0.020 1 353 34 34 ALA C C 178.986 0.3 1 354 34 34 ALA CA C 55.536 0.3 1 355 34 34 ALA CB C 18.274 0.3 1 356 34 34 ALA N N 120.931 0.3 1 357 35 35 ALA H H 7.672 0.020 1 358 35 35 ALA HA H 4.194 0.020 1 359 35 35 ALA HB H 1.511 0.020 1 360 35 35 ALA C C 181.217 0.3 1 361 35 35 ALA CA C 55.014 0.3 1 362 35 35 ALA CB C 17.798 0.3 1 363 35 35 ALA N N 119.229 0.3 1 364 36 36 LEU H H 7.547 0.020 1 365 36 36 LEU HA H 4.352 0.020 1 366 36 36 LEU HB2 H 1.527 0.020 2 367 36 36 LEU HB3 H 2.151 0.020 2 368 36 36 LEU HG H 1.962 0.020 1 369 36 36 LEU HD1 H 0.894 0.020 2 370 36 36 LEU HD2 H 0.951 0.020 2 371 36 36 LEU C C 180.359 0.3 1 372 36 36 LEU CA C 57.648 0.3 1 373 36 36 LEU CB C 41.919 0.3 1 374 36 36 LEU CG C 26.714 0.3 1 375 36 36 LEU CD1 C 25.663 0.3 1 376 36 36 LEU CD2 C 22.739 0.3 1 377 36 36 LEU N N 117.996 0.3 1 378 37 37 TRP H H 9.382 0.020 1 379 37 37 TRP HA H 4.376 0.020 1 380 37 37 TRP HB2 H 3.243 0.020 2 381 37 37 TRP HB3 H 3.443 0.020 2 382 37 37 TRP HD1 H 6.915 0.020 1 383 37 37 TRP HE3 H 7.225 0.020 1 384 37 37 TRP HZ2 H 6.676 0.020 1 385 37 37 TRP HZ3 H 7.297 0.020 1 386 37 37 TRP HH2 H 7.603 0.020 1 387 37 37 TRP C C 177.843 0.3 1 388 37 37 TRP CA C 60.935 0.3 1 389 37 37 TRP CB C 28.908 0.3 1 390 37 37 TRP CD1 C 122.560 0.3 1 391 37 37 TRP CE3 C 122.880 0.3 1 392 37 37 TRP CZ2 C 113.700 0.3 1 393 37 37 TRP CZ3 C 119.971 0.3 1 394 37 37 TRP CH2 C 126.844 0.3 1 395 37 37 TRP N N 121.279 0.3 1 396 38 38 GLN H H 8.839 0.020 1 397 38 38 GLN HA H 4.220 0.020 1 398 38 38 GLN HB2 H 2.230 0.020 2 399 38 38 GLN HB3 H 2.319 0.020 2 400 38 38 GLN HG2 H 2.491 0.020 2 401 38 38 GLN HG3 H 2.656 0.020 2 402 38 38 GLN HE21 H 7.561 0.020 1 403 38 38 GLN HE22 H 6.803 0.020 1 404 38 38 GLN C C 178.478 0.3 1 405 38 38 GLN CA C 59.352 0.3 1 406 38 38 GLN CB C 28.766 0.3 1 407 38 38 GLN CG C 34.783 0.3 1 408 38 38 GLN N N 118.619 0.3 1 409 38 38 GLN NE2 N 112.418 0.3 1 410 39 39 GLN H H 7.266 0.020 1 411 39 39 GLN HA H 4.202 0.020 1 412 39 39 GLN HB2 H 2.276 0.020 1 413 39 39 GLN HB3 H 2.276 0.020 1 414 39 39 GLN HG2 H 2.471 0.020 2 415 39 39 GLN HG3 H 2.601 0.020 2 416 39 39 GLN C C 178.232 0.3 1 417 39 39 GLN CA C 57.888 0.3 1 418 39 39 GLN CB C 28.962 0.3 1 419 39 39 GLN CG C 33.921 0.3 1 420 39 39 GLN N N 115.393 0.3 1 421 40 40 LEU H H 8.222 0.020 1 422 40 40 LEU HA H 4.177 0.020 1 423 40 40 LEU HB2 H 1.812 0.020 2 424 40 40 LEU HB3 H 1.440 0.020 2 425 40 40 LEU HG H 1.981 0.020 1 426 40 40 LEU HD1 H 0.945 0.020 2 427 40 40 LEU HD2 H 0.947 0.020 2 428 40 40 LEU C C 177.694 0.3 1 429 40 40 LEU CA C 57.332 0.3 1 430 40 40 LEU CB C 43.643 0.3 1 431 40 40 LEU CG C 26.789 0.3 1 432 40 40 LEU CD1 C 26.725 0.3 1 433 40 40 LEU CD2 C 23.831 0.3 1 434 40 40 LEU N N 118.844 0.3 1 435 41 41 LEU H H 8.425 0.020 1 436 41 41 LEU HA H 4.098 0.020 1 437 41 41 LEU HB2 H 1.713 0.020 1 438 41 41 LEU HB3 H 1.713 0.020 1 439 41 41 LEU HG H 1.334 0.020 1 440 41 41 LEU HD1 H 0.348 0.020 2 441 41 41 LEU HD2 H -0.172 0.020 2 442 41 41 LEU C C 176.676 0.3 1 443 41 41 LEU CA C 54.242 0.3 1 444 41 41 LEU CB C 41.948 0.3 1 445 41 41 LEU CG C 26.712 0.3 1 446 41 41 LEU CD1 C 24.802 0.3 1 447 41 41 LEU CD2 C 20.944 0.3 1 448 41 41 LEU N N 114.894 0.3 1 449 42 42 SER H H 7.695 0.020 1 450 42 42 SER HA H 4.168 0.020 1 451 42 42 SER HB2 H 3.893 0.020 1 452 42 42 SER HB3 H 3.893 0.020 1 453 42 42 SER C C 174.011 0.3 1 454 42 42 SER CA C 58.306 0.3 1 455 42 42 SER CB C 62.004 0.3 1 456 42 42 SER N N 113.356 0.3 1 457 43 43 THR H H 7.732 0.020 1 458 43 43 THR HA H 4.621 0.020 1 459 43 43 THR HB H 4.070 0.020 1 460 43 43 THR HG2 H 1.049 0.020 1 461 43 43 THR C C 173.291 0.3 1 462 43 43 THR CA C 59.599 0.3 1 463 43 43 THR CB C 69.775 0.3 1 464 43 43 THR CG2 C 20.225 0.3 1 465 43 43 THR N N 112.540 0.3 1 466 44 44 GLY H H 8.332 0.020 1 467 44 44 GLY HA2 H 3.815 0.020 2 468 44 44 GLY HA3 H 4.168 0.020 2 469 44 44 GLY C C 174.183 0.3 1 470 44 44 GLY CA C 45.012 0.3 1 471 44 44 GLY N N 111.219 0.3 1 472 45 45 ASN H H 8.294 0.020 1 473 45 45 ASN HA H 4.743 0.020 1 474 45 45 ASN HB2 H 2.628 0.020 2 475 45 45 ASN HB3 H 2.747 0.020 2 476 45 45 ASN C C 174.069 0.3 1 477 45 45 ASN CA C 53.077 0.3 1 478 45 45 ASN CB C 38.722 0.3 1 479 45 45 ASN N N 119.044 0.3 1 480 46 46 VAL H H 8.053 0.020 1 481 46 46 VAL HA H 4.277 0.020 1 482 46 46 VAL HB H 2.016 0.020 1 483 46 46 VAL HG1 H 1.001 0.020 2 484 46 46 VAL HG2 H 1.014 0.020 2 485 46 46 VAL C C 175.144 0.3 1 486 46 46 VAL CA C 62.283 0.3 1 487 46 46 VAL CB C 33.031 0.3 1 488 46 46 VAL CG1 C 22.256 0.3 1 489 46 46 VAL CG2 C 23.017 0.3 1 490 46 46 VAL N N 121.788 0.3 1 491 47 47 THR H H 9.278 0.020 1 492 47 47 THR HA H 4.710 0.020 1 493 47 47 THR HB H 4.783 0.020 1 494 47 47 THR HG2 H 1.083 0.020 1 495 47 47 THR C C 175.085 0.3 1 496 47 47 THR CA C 59.420 0.3 1 497 47 47 THR CB C 71.345 0.3 1 498 47 47 THR CG2 C 20.772 0.3 1 499 47 47 THR N N 118.113 0.3 1 500 48 48 ARG H H 8.670 0.020 1 501 48 48 ARG HA H 3.990 0.020 1 502 48 48 ARG HB2 H 1.676 0.020 2 503 48 48 ARG HB3 H 1.933 0.020 2 504 48 48 ARG HG2 H 1.555 0.020 1 505 48 48 ARG HG3 H 1.555 0.020 1 506 48 48 ARG HD2 H 3.256 0.020 1 507 48 48 ARG HD3 H 3.256 0.020 1 508 48 48 ARG C C 175.670 0.3 1 509 48 48 ARG CA C 60.158 0.3 1 510 48 48 ARG CB C 31.179 0.3 1 511 48 48 ARG CG C 28.317 0.3 1 512 48 48 ARG CD C 43.175 0.3 1 513 48 48 ARG N N 115.641 0.3 1 514 49 49 GLU H H 7.902 0.020 1 515 49 49 GLU HA H 4.476 0.020 1 516 49 49 GLU HB2 H 1.694 0.020 2 517 49 49 GLU HB3 H 2.340 0.020 2 518 49 49 GLU HG2 H 2.174 0.020 2 519 49 49 GLU HG3 H 2.345 0.020 2 520 49 49 GLU C C 176.196 0.3 1 521 49 49 GLU CA C 54.959 0.3 1 522 49 49 GLU CB C 30.083 0.3 1 523 49 49 GLU CG C 35.543 0.3 1 524 49 49 GLU N N 113.601 0.3 1 525 50 50 THR H H 7.617 0.020 1 526 50 50 THR HA H 3.931 0.020 1 527 50 50 THR HB H 4.285 0.020 1 528 50 50 THR HG2 H 1.436 0.020 1 529 50 50 THR C C 172.113 0.3 1 530 50 50 THR CA C 65.582 0.3 1 531 50 50 THR CB C 69.601 0.3 1 532 50 50 THR CG2 C 22.267 0.3 1 533 50 50 THR N N 120.248 0.3 1 534 51 51 ASP H H 8.864 0.020 1 535 51 51 ASP HA H 5.207 0.020 1 536 51 51 ASP HB2 H 2.476 0.020 2 537 51 51 ASP HB3 H 2.924 0.020 2 538 51 51 ASP C C 175.750 0.3 1 539 51 51 ASP CA C 52.419 0.3 1 540 51 51 ASP CB C 43.511 0.3 1 541 51 51 ASP N N 129.249 0.3 1 542 52 52 PHE H H 8.480 0.020 1 543 52 52 PHE HA H 2.870 0.020 1 544 52 52 PHE HB2 H 1.513 0.020 2 545 52 52 PHE HB3 H 2.027 0.020 2 546 52 52 PHE HD1 H 4.469 0.020 1 547 52 52 PHE HD2 H 4.469 0.020 1 548 52 52 PHE HE1 H 6.287 0.020 1 549 52 52 PHE HE2 H 6.287 0.020 1 550 52 52 PHE HZ H 6.362 0.020 1 551 52 52 PHE C C 175.647 0.3 1 552 52 52 PHE CA C 61.826 0.3 1 553 52 52 PHE CB C 40.377 0.3 1 554 52 52 PHE CD1 C 131.980 0.3 1 555 52 52 PHE CE1 C 129.419 0.3 1 556 52 52 PHE CZ C 127.534 0.3 1 557 52 52 PHE N N 125.857 0.3 1 558 53 53 PHE H H 7.761 0.020 1 559 53 53 PHE HA H 3.951 0.020 1 560 53 53 PHE HB2 H 3.044 0.020 2 561 53 53 PHE HB3 H 3.141 0.020 2 562 53 53 PHE HD1 H 7.214 0.020 1 563 53 53 PHE HD2 H 7.214 0.020 1 564 53 53 PHE HE1 H 6.853 0.020 1 565 53 53 PHE HE2 H 6.853 0.020 1 566 53 53 PHE HZ H 5.891 0.020 1 567 53 53 PHE C C 179.661 0.3 1 568 53 53 PHE CA C 60.069 0.3 1 569 53 53 PHE CB C 38.326 0.3 1 570 53 53 PHE CD1 C 132.228 0.3 1 571 53 53 PHE CE1 C 130.543 0.3 1 572 53 53 PHE CZ C 129.509 0.3 1 573 53 53 PHE N N 112.744 0.3 1 574 54 54 GLN H H 8.894 0.020 1 575 54 54 GLN HA H 4.105 0.020 1 576 54 54 GLN HB2 H 2.065 0.020 2 577 54 54 GLN HB3 H 2.329 0.020 2 578 54 54 GLN HG2 H 2.433 0.020 2 579 54 54 GLN HG3 H 2.542 0.020 2 580 54 54 GLN C C 178.072 0.3 1 581 54 54 GLN CA C 58.273 0.3 1 582 54 54 GLN CB C 28.605 0.3 1 583 54 54 GLN CG C 33.987 0.3 1 584 54 54 GLN N N 123.708 0.3 1 585 55 55 GLN H H 7.471 0.020 1 586 55 55 GLN HA H 4.330 0.020 1 587 55 55 GLN HB2 H 1.752 0.020 2 588 55 55 GLN HB3 H 2.211 0.020 2 589 55 55 GLN HG2 H 2.480 0.020 1 590 55 55 GLN HG3 H 2.480 0.020 1 591 55 55 GLN C C 174.961 0.3 1 592 55 55 GLN CA C 54.180 0.3 1 593 55 55 GLN CB C 28.545 0.3 1 594 55 55 GLN CG C 34.751 0.3 1 595 55 55 GLN N N 114.459 0.3 1 596 56 56 GLY H H 7.294 0.020 1 597 56 56 GLY HA2 H 3.554 0.020 2 598 56 56 GLY HA3 H 4.273 0.020 2 599 56 56 GLY C C 174.641 0.3 1 600 56 56 GLY CA C 44.612 0.3 1 601 56 56 GLY N N 104.631 0.3 1 602 57 57 GLY H H 8.002 0.020 1 603 57 57 GLY HA2 H 2.190 0.020 2 604 57 57 GLY HA3 H 3.001 0.020 2 605 57 57 GLY C C 170.331 0.3 1 606 57 57 GLY CA C 45.269 0.3 1 607 57 57 GLY N N 109.777 0.3 1 608 58 58 ASP H H 6.689 0.020 1 609 58 58 ASP HA H 5.001 0.020 1 610 58 58 ASP HB2 H 2.907 0.020 2 611 58 58 ASP HB3 H 3.245 0.020 2 612 58 58 ASP C C 176.802 0.3 1 613 58 58 ASP CA C 52.721 0.3 1 614 58 58 ASP CB C 42.411 0.3 1 615 58 58 ASP N N 117.592 0.3 1 616 59 59 SER H H 8.907 0.020 1 617 59 59 SER HA H 4.109 0.020 1 618 59 59 SER HB2 H 4.317 0.020 1 619 59 59 SER HB3 H 4.317 0.020 1 620 59 59 SER C C 176.196 0.3 1 621 59 59 SER CA C 62.629 0.3 1 622 59 59 SER CB C 62.679 0.3 1 623 59 59 SER N N 113.791 0.3 1 624 60 60 LEU H H 7.983 0.020 1 625 60 60 LEU HA H 4.275 0.020 1 626 60 60 LEU HB2 H 1.797 0.020 2 627 60 60 LEU HB3 H 1.912 0.020 2 628 60 60 LEU HG H 1.658 0.020 1 629 60 60 LEU HD1 H 0.933 0.020 2 630 60 60 LEU HD2 H 0.971 0.020 2 631 60 60 LEU C C 180.713 0.3 1 632 60 60 LEU CA C 58.279 0.3 1 633 60 60 LEU CB C 41.167 0.3 1 634 60 60 LEU CG C 27.387 0.3 1 635 60 60 LEU CD1 C 24.172 0.3 1 636 60 60 LEU CD2 C 24.496 0.3 1 637 60 60 LEU N N 125.649 0.3 1 638 61 61 LEU H H 9.175 0.020 1 639 61 61 LEU HA H 4.093 0.020 1 640 61 61 LEU HB2 H 1.461 0.020 2 641 61 61 LEU HB3 H 1.715 0.020 2 642 61 61 LEU HG H 1.980 0.020 1 643 61 61 LEU HD1 H 0.833 0.020 2 644 61 61 LEU HD2 H 0.825 0.020 2 645 61 61 LEU C C 179.295 0.3 1 646 61 61 LEU CA C 57.828 0.3 1 647 61 61 LEU CB C 42.553 0.3 1 648 61 61 LEU CG C 27.070 0.3 1 649 61 61 LEU CD1 C 25.488 0.3 1 650 61 61 LEU CD2 C 23.516 0.3 1 651 61 61 LEU N N 122.472 0.3 1 652 62 62 ALA H H 8.816 0.020 1 653 62 62 ALA HA H 3.579 0.020 1 654 62 62 ALA HB H 1.375 0.020 1 655 62 62 ALA C C 179.467 0.3 1 656 62 62 ALA CA C 55.079 0.3 1 657 62 62 ALA CB C 19.367 0.3 1 658 62 62 ALA N N 121.080 0.3 1 659 63 63 THR H H 8.036 0.020 1 660 63 63 THR HA H 4.020 0.020 1 661 63 63 THR HB H 4.463 0.020 1 662 63 63 THR HG2 H 1.345 0.020 1 663 63 63 THR C C 177.248 0.3 1 664 63 63 THR CA C 66.859 0.3 1 665 63 63 THR CB C 68.640 0.3 1 666 63 63 THR CG2 C 21.465 0.3 1 667 63 63 THR N N 116.577 0.3 1 668 64 64 ARG H H 7.969 0.020 1 669 64 64 ARG HA H 4.174 0.020 1 670 64 64 ARG HB2 H 2.003 0.020 1 671 64 64 ARG HB3 H 2.003 0.020 1 672 64 64 ARG HG2 H 1.665 0.020 2 673 64 64 ARG HG3 H 1.872 0.020 2 674 64 64 ARG HD2 H 3.173 0.020 1 675 64 64 ARG HD3 H 3.173 0.020 1 676 64 64 ARG C C 179.112 0.3 1 677 64 64 ARG CA C 59.835 0.3 1 678 64 64 ARG CB C 29.820 0.3 1 679 64 64 ARG CG C 27.232 0.3 1 680 64 64 ARG CD C 43.818 0.3 1 681 64 64 ARG N N 124.449 0.3 1 682 65 65 LEU H H 8.564 0.020 1 683 65 65 LEU HA H 4.088 0.020 1 684 65 65 LEU HB2 H 1.464 0.020 2 685 65 65 LEU HB3 H 2.022 0.020 2 686 65 65 LEU HG H 1.507 0.020 1 687 65 65 LEU HD1 H 0.544 0.020 2 688 65 65 LEU HD2 H 1.074 0.020 2 689 65 65 LEU C C 178.335 0.3 1 690 65 65 LEU CA C 57.977 0.3 1 691 65 65 LEU CB C 40.368 0.3 1 692 65 65 LEU CG C 27.097 0.3 1 693 65 65 LEU CD1 C 27.937 0.3 1 694 65 65 LEU CD2 C 24.504 0.3 1 695 65 65 LEU N N 120.049 0.3 1 696 66 66 THR H H 8.180 0.020 1 697 66 66 THR HA H 4.231 0.020 1 698 66 66 THR HB H 3.682 0.020 1 699 66 66 THR HG2 H 1.090 0.020 1 700 66 66 THR C C 177.042 0.3 1 701 66 66 THR CA C 67.781 0.3 1 702 66 66 THR CB C 67.505 0.3 1 703 66 66 THR CG2 C 21.436 0.3 1 704 66 66 THR N N 112.689 0.3 1 705 67 67 GLY H H 7.894 0.020 1 706 67 67 GLY HA2 H 4.099 0.020 2 707 67 67 GLY HA3 H 4.028 0.020 2 708 67 67 GLY C C 176.916 0.3 1 709 67 67 GLY CA C 47.523 0.3 1 710 67 67 GLY N N 109.241 0.3 1 711 68 68 GLN H H 8.229 0.020 1 712 68 68 GLN HA H 4.187 0.020 1 713 68 68 GLN HB2 H 2.444 0.020 2 714 68 68 GLN HB3 H 2.091 0.020 2 715 68 68 GLN HG2 H 2.464 0.020 2 716 68 68 GLN HG3 H 2.634 0.020 2 717 68 68 GLN C C 180.485 0.3 1 718 68 68 GLN CA C 59.352 0.3 1 719 68 68 GLN CB C 28.609 0.3 1 720 68 68 GLN CG C 34.533 0.3 1 721 68 68 GLN N N 122.476 0.3 1 722 69 69 LEU H H 8.718 0.020 1 723 69 69 LEU HA H 4.175 0.020 1 724 69 69 LEU HB2 H 1.362 0.020 2 725 69 69 LEU HB3 H 2.038 0.020 2 726 69 69 LEU HG H 1.806 0.020 1 727 69 69 LEU HD1 H 0.643 0.020 2 728 69 69 LEU HD2 H 0.960 0.020 2 729 69 69 LEU C C 179.067 0.3 1 730 69 69 LEU CA C 58.097 0.3 1 731 69 69 LEU CB C 40.932 0.3 1 732 69 69 LEU CG C 27.287 0.3 1 733 69 69 LEU CD1 C 23.272 0.3 1 734 69 69 LEU CD2 C 27.338 0.3 1 735 69 69 LEU N N 121.005 0.3 1 736 70 70 HIS H H 8.315 0.020 1 737 70 70 HIS HA H 5.086 0.020 1 738 70 70 HIS HB2 H 3.512 0.020 2 739 70 70 HIS HB3 H 3.611 0.020 2 740 70 70 HIS HD2 H 7.535 0.020 1 741 70 70 HIS HE1 H 8.569 0.020 1 742 70 70 HIS C C 180.176 0.3 1 743 70 70 HIS CA C 58.292 0.3 1 744 70 70 HIS CB C 28.455 0.3 1 745 70 70 HIS CD2 C 119.300 0.3 1 746 70 70 HIS CE1 C 136.754 0.3 1 747 70 70 HIS N N 120.061 0.3 1 748 71 71 GLN H H 8.111 0.020 1 749 71 71 GLN HA H 4.102 0.020 1 750 71 71 GLN HB2 H 2.292 0.020 1 751 71 71 GLN HB3 H 2.292 0.020 1 752 71 71 GLN HG2 H 2.641 0.020 2 753 71 71 GLN HG3 H 2.554 0.020 2 754 71 71 GLN C C 176.768 0.3 1 755 71 71 GLN CA C 58.551 0.3 1 756 71 71 GLN CB C 28.560 0.3 1 757 71 71 GLN CG C 34.249 0.3 1 758 71 71 GLN N N 120.111 0.3 1 759 72 72 ALA H H 7.589 0.020 1 760 72 72 ALA HA H 4.471 0.020 1 761 72 72 ALA HB H 1.686 0.020 1 762 72 72 ALA C C 176.367 0.3 1 763 72 72 ALA CA C 51.876 0.3 1 764 72 72 ALA CB C 18.434 0.3 1 765 72 72 ALA N N 119.701 0.3 1 766 73 73 GLY H H 7.725 0.020 1 767 73 73 GLY HA2 H 3.652 0.020 2 768 73 73 GLY HA3 H 4.075 0.020 2 769 73 73 GLY C C 173.909 0.3 1 770 73 73 GLY CA C 45.397 0.3 1 771 73 73 GLY N N 104.997 0.3 1 772 74 74 TYR H H 8.254 0.020 1 773 74 74 TYR HA H 5.040 0.020 1 774 74 74 TYR HB2 H 2.502 0.020 2 775 74 74 TYR HB3 H 2.772 0.020 2 776 74 74 TYR HD1 H 6.851 0.020 1 777 74 74 TYR HD2 H 6.851 0.020 1 778 74 74 TYR HE1 H 6.579 0.020 1 779 74 74 TYR HE2 H 6.579 0.020 1 780 74 74 TYR C C 176.127 0.3 1 781 74 74 TYR CA C 57.635 0.3 1 782 74 74 TYR CB C 40.817 0.3 1 783 74 74 TYR CD1 C 132.962 0.3 1 784 74 74 TYR CE1 C 117.540 0.3 1 785 74 74 TYR N N 118.297 0.3 1 786 75 75 GLU H H 9.043 0.020 1 787 75 75 GLU HA H 4.454 0.020 1 788 75 75 GLU HB2 H 1.865 0.020 2 789 75 75 GLU HB3 H 2.058 0.020 2 790 75 75 GLU HG2 H 2.196 0.020 2 791 75 75 GLU HG3 H 2.259 0.020 2 792 75 75 GLU C C 175.590 0.3 1 793 75 75 GLU CA C 55.292 0.3 1 794 75 75 GLU CB C 29.623 0.3 1 795 75 75 GLU CG C 35.771 0.3 1 796 75 75 GLU N N 122.316 0.3 1 797 76 76 ALA H H 8.122 0.020 1 798 76 76 ALA HA H 4.719 0.020 1 799 76 76 ALA HB H 1.321 0.020 1 800 76 76 ALA C C 176.184 0.3 1 801 76 76 ALA CA C 51.476 0.3 1 802 76 76 ALA CB C 23.016 0.3 1 803 76 76 ALA N N 125.200 0.3 1 804 77 77 GLN H H 8.988 0.020 1 805 77 77 GLN HA H 4.875 0.020 1 806 77 77 GLN HB2 H 2.053 0.020 2 807 77 77 GLN HB3 H 2.308 0.020 2 808 77 77 GLN HG2 H 2.422 0.020 2 809 77 77 GLN HG3 H 2.497 0.020 2 810 77 77 GLN C C 177.008 0.3 1 811 77 77 GLN CA C 53.741 0.3 1 812 77 77 GLN CB C 30.700 0.3 1 813 77 77 GLN CG C 33.541 0.3 1 814 77 77 GLN N N 120.024 0.3 1 815 78 78 LEU H H 9.112 0.020 1 816 78 78 LEU HA H 3.905 0.020 1 817 78 78 LEU HB2 H 1.735 0.020 1 818 78 78 LEU HB3 H 1.735 0.020 1 819 78 78 LEU HG H 1.648 0.020 1 820 78 78 LEU HD1 H 0.898 0.020 1 821 78 78 LEU HD2 H 0.898 0.020 1 822 78 78 LEU C C 179.009 0.3 1 823 78 78 LEU CA C 58.690 0.3 1 824 78 78 LEU CB C 42.057 0.3 1 825 78 78 LEU CG C 27.212 0.3 1 826 78 78 LEU CD1 C 24.960 0.3 1 827 78 78 LEU N N 127.684 0.3 1 828 79 79 SER H H 8.721 0.020 1 829 79 79 SER HA H 4.162 0.020 1 830 79 79 SER C C 176.573 0.3 1 831 79 79 SER CA C 61.384 0.3 1 832 79 79 SER CB C 62.188 0.3 1 833 79 79 SER N N 110.879 0.3 1 834 80 80 ASP H H 7.340 0.020 1 835 80 80 ASP HA H 4.819 0.020 1 836 80 80 ASP HB2 H 2.995 0.020 2 837 80 80 ASP HB3 H 3.369 0.020 2 838 80 80 ASP C C 177.774 0.3 1 839 80 80 ASP CA C 58.007 0.3 1 840 80 80 ASP CB C 40.877 0.3 1 841 80 80 ASP N N 120.273 0.3 1 842 81 81 LEU H H 7.348 0.020 1 843 81 81 LEU HA H 4.073 0.020 1 844 81 81 LEU HB2 H 0.808 0.020 2 845 81 81 LEU HB3 H 1.565 0.020 2 846 81 81 LEU HG H 0.804 0.020 1 847 81 81 LEU HD1 H -0.517 0.020 2 848 81 81 LEU HD2 H -0.371 0.020 2 849 81 81 LEU C C 177.157 0.3 1 850 81 81 LEU CA C 56.662 0.3 1 851 81 81 LEU CB C 41.168 0.3 1 852 81 81 LEU CG C 26.002 0.3 1 853 81 81 LEU CD1 C 25.766 0.3 1 854 81 81 LEU CD2 C 21.272 0.3 1 855 81 81 LEU N N 120.844 0.3 1 856 82 82 PHE H H 7.423 0.020 1 857 82 82 PHE HA H 4.146 0.020 1 858 82 82 PHE HB2 H 2.885 0.020 2 859 82 82 PHE HB3 H 2.971 0.020 2 860 82 82 PHE HD1 H 7.084 0.020 1 861 82 82 PHE HD2 H 7.084 0.020 1 862 82 82 PHE HE1 H 7.152 0.020 1 863 82 82 PHE HE2 H 7.152 0.020 1 864 82 82 PHE C C 178.598 0.3 1 865 82 82 PHE CA C 61.084 0.3 1 866 82 82 PHE CB C 38.535 0.3 1 867 82 82 PHE CD1 C 131.372 0.3 1 868 82 82 PHE CE1 C 129.130 0.3 1 869 82 82 PHE N N 113.227 0.3 1 870 83 83 ASN H H 8.054 0.020 1 871 83 83 ASN HA H 4.583 0.020 1 872 83 83 ASN HB2 H 2.321 0.020 2 873 83 83 ASN HB3 H 2.728 0.020 2 874 83 83 ASN HD21 H 7.681 0.020 1 875 83 83 ASN HD22 H 6.973 0.020 1 876 83 83 ASN C C 175.270 0.3 1 877 83 83 ASN CA C 54.237 0.3 1 878 83 83 ASN CB C 39.168 0.3 1 879 83 83 ASN N N 113.216 0.3 1 880 83 83 ASN ND2 N 112.980 0.3 1 881 84 84 HIS H H 7.643 0.020 1 882 84 84 HIS HA H 5.221 0.020 1 883 84 84 HIS HB2 H 2.768 0.020 2 884 84 84 HIS HB3 H 3.780 0.020 2 885 84 84 HIS HD2 H 7.464 0.020 1 886 84 84 HIS HE1 H 8.602 0.020 1 887 84 84 HIS C C 180.885 0.3 1 888 84 84 HIS CA C 52.939 0.3 1 889 84 84 HIS CB C 27.785 0.3 1 890 84 84 HIS CD2 C 121.000 0.3 1 891 84 84 HIS CE1 C 136.522 0.3 1 892 84 84 HIS N N 117.846 0.3 1 893 85 85 PRO HA H 4.738 0.020 1 894 85 85 PRO HB2 H 2.492 0.020 1 895 85 85 PRO HB3 H 2.492 0.020 1 896 85 85 PRO HG2 H 2.067 0.020 2 897 85 85 PRO HG3 H 2.191 0.020 2 898 85 85 PRO HD2 H 3.671 0.020 2 899 85 85 PRO HD3 H 3.396 0.020 2 900 85 85 PRO C C 177.626 0.3 1 901 85 85 PRO CA C 64.880 0.3 1 902 85 85 PRO CB C 33.108 0.3 1 903 85 85 PRO CG C 27.676 0.3 1 904 85 85 PRO CD C 49.483 0.3 1 905 86 86 ARG H H 7.877 0.020 1 906 86 86 ARG HA H 5.309 0.020 1 907 86 86 ARG HB2 H 1.888 0.020 2 908 86 86 ARG HB3 H 2.053 0.020 2 909 86 86 ARG HG2 H 1.562 0.020 2 910 86 86 ARG HG3 H 1.842 0.020 2 911 86 86 ARG HD2 H 3.338 0.020 2 912 86 86 ARG HD3 H 3.375 0.020 2 913 86 86 ARG C C 178.872 0.3 1 914 86 86 ARG CA C 55.322 0.3 1 915 86 86 ARG CB C 31.503 0.3 1 916 86 86 ARG CG C 28.730 0.3 1 917 86 86 ARG CD C 43.969 0.3 1 918 86 86 ARG N N 118.993 0.3 1 919 87 87 LEU H H 8.627 0.020 1 920 87 87 LEU HA H 3.513 0.020 1 921 87 87 LEU HB2 H 1.318 0.020 2 922 87 87 LEU HB3 H 1.743 0.020 2 923 87 87 LEU HG H 0.810 0.020 1 924 87 87 LEU HD1 H 0.336 0.020 2 925 87 87 LEU HD2 H 0.078 0.020 2 926 87 87 LEU C C 178.506 0.3 1 927 87 87 LEU CA C 60.934 0.3 1 928 87 87 LEU CB C 40.205 0.3 1 929 87 87 LEU CG C 27.629 0.3 1 930 87 87 LEU CD1 C 23.493 0.3 1 931 87 87 LEU CD2 C 24.658 0.3 1 932 87 87 LEU N N 125.941 0.3 1 933 88 88 ALA H H 8.592 0.020 1 934 88 88 ALA HA H 3.726 0.020 1 935 88 88 ALA HB H 1.356 0.020 1 936 88 88 ALA C C 179.890 0.3 1 937 88 88 ALA CA C 56.005 0.3 1 938 88 88 ALA CB C 18.147 0.3 1 939 88 88 ALA N N 117.848 0.3 1 940 89 89 ASP H H 7.293 0.020 1 941 89 89 ASP HA H 4.422 0.020 1 942 89 89 ASP HB2 H 2.825 0.020 2 943 89 89 ASP HB3 H 2.903 0.020 2 944 89 89 ASP C C 178.014 0.3 1 945 89 89 ASP CA C 56.513 0.3 1 946 89 89 ASP CB C 41.122 0.3 1 947 89 89 ASP N N 117.028 0.3 1 948 90 90 PHE H H 9.088 0.020 1 949 90 90 PHE HA H 4.296 0.020 1 950 90 90 PHE HB2 H 2.776 0.020 2 951 90 90 PHE HB3 H 4.656 0.020 2 952 90 90 PHE HD1 H 7.058 0.020 1 953 90 90 PHE HD2 H 7.058 0.020 1 954 90 90 PHE HE1 H 6.901 0.020 1 955 90 90 PHE HE2 H 6.901 0.020 1 956 90 90 PHE C C 179.730 0.3 1 957 90 90 PHE CA C 61.254 0.3 1 958 90 90 PHE CB C 38.363 0.3 1 959 90 90 PHE CD1 C 131.113 0.3 1 960 90 90 PHE CE1 C 129.111 0.3 1 961 90 90 PHE N N 121.947 0.3 1 962 91 91 ALA H H 9.165 0.020 1 963 91 91 ALA HA H 3.425 0.020 1 964 91 91 ALA HB H 1.237 0.020 1 965 91 91 ALA C C 178.049 0.3 1 966 91 91 ALA CA C 54.749 0.3 1 967 91 91 ALA CB C 18.219 0.3 1 968 91 91 ALA N N 121.142 0.3 1 969 92 92 ALA H H 7.006 0.020 1 970 92 92 ALA HA H 4.173 0.020 1 971 92 92 ALA HB H 1.498 0.020 1 972 92 92 ALA C C 178.369 0.3 1 973 92 92 ALA CA C 53.551 0.3 1 974 92 92 ALA CB C 18.062 0.3 1 975 92 92 ALA N N 116.380 0.3 1 976 93 93 THR H H 7.595 0.020 1 977 93 93 THR HA H 4.200 0.020 1 978 93 93 THR HB H 4.177 0.020 1 979 93 93 THR HG2 H 1.106 0.020 1 980 93 93 THR C C 174.961 0.3 1 981 93 93 THR CA C 62.514 0.3 1 982 93 93 THR CB C 69.950 0.3 1 983 93 93 THR CG2 C 21.206 0.3 1 984 93 93 THR N N 108.661 0.3 1 985 94 94 LEU H H 6.807 0.020 1 986 94 94 LEU HA H 4.231 0.020 1 987 94 94 LEU HB2 H 1.059 0.020 2 988 94 94 LEU HB3 H 1.677 0.020 2 989 94 94 LEU HG H 1.247 0.020 1 990 94 94 LEU HD1 H 0.114 0.020 2 991 94 94 LEU HD2 H 0.377 0.020 2 992 94 94 LEU C C 176.928 0.3 1 993 94 94 LEU CA C 55.241 0.3 1 994 94 94 LEU CB C 42.271 0.3 1 995 94 94 LEU CG C 25.965 0.3 1 996 94 94 LEU CD1 C 26.010 0.3 1 997 94 94 LEU CD2 C 23.219 0.3 1 998 94 94 LEU N N 120.260 0.3 1 999 95 95 ARG H H 7.762 0.020 1 1000 95 95 ARG HA H 4.720 0.020 1 1001 95 95 ARG HB2 H 1.750 0.020 2 1002 95 95 ARG HB3 H 1.855 0.020 2 1003 95 95 ARG HG2 H 1.627 0.020 1 1004 95 95 ARG HG3 H 1.627 0.020 1 1005 95 95 ARG HD2 H 3.208 0.020 2 1006 95 95 ARG HD3 H 3.249 0.020 2 1007 95 95 ARG C C 175.167 0.3 1 1008 95 95 ARG CA C 54.391 0.3 1 1009 95 95 ARG CB C 33.072 0.3 1 1010 95 95 ARG CG C 26.843 0.3 1 1011 95 95 ARG CD C 43.359 0.3 1 1012 95 95 ARG N N 118.620 0.3 1 1013 96 96 LYS H H 8.906 0.020 1 1014 96 96 LYS HA H 4.425 0.020 1 1015 96 96 LYS HB2 H 1.622 0.020 2 1016 96 96 LYS HB3 H 1.795 0.020 2 1017 96 96 LYS HG2 H 1.208 0.020 2 1018 96 96 LYS HG3 H 1.304 0.020 2 1019 96 96 LYS HD2 H 1.455 0.020 1 1020 96 96 LYS HD3 H 1.455 0.020 1 1021 96 96 LYS HE2 H 2.888 0.020 1 1022 96 96 LYS HE3 H 2.888 0.020 1 1023 96 96 LYS C C 176.848 0.3 1 1024 96 96 LYS CA C 56.421 0.3 1 1025 96 96 LYS CB C 32.891 0.3 1 1026 96 96 LYS CG C 25.008 0.3 1 1027 96 96 LYS CD C 28.875 0.3 1 1028 96 96 LYS CE C 42.034 0.3 1 1029 96 96 LYS N N 124.636 0.3 1 1030 97 97 THR H H 8.332 0.020 1 1031 97 97 THR HA H 4.217 0.020 1 1032 97 97 THR HB H 3.989 0.020 1 1033 97 97 THR HG2 H 1.127 0.020 1 1034 97 97 THR C C 174.069 0.3 1 1035 97 97 THR CA C 62.338 0.3 1 1036 97 97 THR CB C 69.524 0.3 1 1037 97 97 THR CG2 C 21.410 0.3 1 1038 97 97 THR N N 118.652 0.3 1 1039 98 98 ASP H H 8.469 0.020 1 1040 98 98 ASP HA H 4.598 0.020 1 1041 98 98 ASP HB2 H 2.572 0.020 2 1042 98 98 ASP HB3 H 2.647 0.020 2 1043 98 98 ASP C C 175.658 0.3 1 1044 98 98 ASP CA C 54.391 0.3 1 1045 98 98 ASP CB C 41.176 0.3 1 1046 98 98 ASP N N 123.290 0.3 1 1047 99 99 VAL H H 8.002 0.020 1 1048 99 99 VAL HA H 4.377 0.020 1 1049 99 99 VAL HB H 2.036 0.020 1 1050 99 99 VAL HG1 H 0.909 0.020 2 1051 99 99 VAL HG2 H 0.949 0.020 2 1052 99 99 VAL C C 174.309 0.3 1 1053 99 99 VAL CA C 59.890 0.3 1 1054 99 99 VAL CB C 32.676 0.3 1 1055 99 99 VAL CG1 C 20.326 0.3 1 1056 99 99 VAL CG2 C 21.021 0.3 1 1057 99 99 VAL N N 121.863 0.3 1 1058 100 100 PRO HA H 4.415 0.020 1 1059 100 100 PRO HB2 H 2.314 0.020 1 1060 100 100 PRO HB3 H 2.314 0.020 1 1061 100 100 PRO HG2 H 1.886 0.020 2 1062 100 100 PRO HG3 H 1.956 0.020 2 1063 100 100 PRO HD2 H 3.656 0.020 2 1064 100 100 PRO HD3 H 3.832 0.020 2 1065 100 100 PRO C C 176.814 0.3 1 1066 100 100 PRO CA C 62.929 0.3 1 1067 100 100 PRO CB C 32.137 0.3 1 1068 100 100 PRO CG C 27.367 0.3 1 1069 100 100 PRO CD C 51.017 0.3 1 1070 101 101 VAL H H 8.245 0.020 1 1071 101 101 VAL HA H 4.045 0.020 1 1072 101 101 VAL HB H 2.038 0.020 1 1073 101 101 VAL HG1 H 0.941 0.020 1 1074 101 101 VAL C C 176.276 0.3 1 1075 101 101 VAL CA C 62.181 0.3 1 1076 101 101 VAL CB C 32.828 0.3 1 1077 101 101 VAL CG1 C 20.944 0.3 1 1078 101 101 VAL N N 120.856 0.3 1 1079 102 102 GLU H H 8.462 0.020 1 1080 102 102 GLU HA H 4.282 0.020 1 1081 102 102 GLU HB2 H 1.911 0.020 2 1082 102 102 GLU HB3 H 1.997 0.020 2 1083 102 102 GLU HG2 H 2.256 0.020 1 1084 102 102 GLU HG3 H 2.256 0.020 1 1085 102 102 GLU C C 176.036 0.3 1 1086 102 102 GLU CA C 56.364 0.3 1 1087 102 102 GLU CB C 30.461 0.3 1 1088 102 102 GLU CG C 36.130 0.3 1 1089 102 102 GLU N N 124.918 0.3 1 1090 103 103 GLN H H 8.455 0.020 1 1091 103 103 GLN HA H 4.587 0.020 1 1092 103 103 GLN HB2 H 1.887 0.020 2 1093 103 103 GLN HB3 H 2.039 0.020 2 1094 103 103 GLN HG2 H 2.344 0.020 1 1095 103 103 GLN HG3 H 2.344 0.020 1 1096 103 103 GLN C C 173.920 0.3 1 1097 103 103 GLN CA C 53.453 0.3 1 1098 103 103 GLN CB C 29.024 0.3 1 1099 103 103 GLN CG C 33.373 0.3 1 1100 103 103 GLN N N 122.904 0.3 1 1101 104 104 PRO HA H 4.369 0.020 1 1102 104 104 PRO HB2 H 2.225 0.020 1 1103 104 104 PRO HB3 H 2.225 0.020 1 1104 104 104 PRO HG2 H 1.782 0.020 2 1105 104 104 PRO HG3 H 1.953 0.020 2 1106 104 104 PRO HD2 H 3.649 0.020 2 1107 104 104 PRO HD3 H 3.823 0.020 2 1108 104 104 PRO C C 176.402 0.3 1 1109 104 104 PRO CA C 63.206 0.3 1 1110 104 104 PRO CB C 32.017 0.3 1 1111 104 104 PRO CG C 27.302 0.3 1 1112 104 104 PRO CD C 50.976 0.3 1 1113 105 105 PHE H H 8.236 0.020 1 1114 105 105 PHE HA H 4.604 0.020 1 1115 105 105 PHE HB2 H 3.058 0.020 1 1116 105 105 PHE HB3 H 3.058 0.020 1 1117 105 105 PHE HD1 H 7.195 0.020 1 1118 105 105 PHE HD2 H 7.195 0.020 1 1119 105 105 PHE HE1 H 7.288 0.020 1 1120 105 105 PHE HE2 H 7.288 0.020 1 1121 105 105 PHE HZ H 7.283 0.020 1 1122 105 105 PHE C C 175.407 0.3 1 1123 105 105 PHE CA C 57.488 0.3 1 1124 105 105 PHE CB C 39.500 0.3 1 1125 105 105 PHE CD1 C 131.720 0.3 1 1126 105 105 PHE CE1 C 131.620 0.3 1 1127 105 105 PHE CZ C 129.846 0.3 1 1128 105 105 PHE N N 120.322 0.3 1 1129 106 106 VAL H H 7.980 0.020 1 1130 106 106 VAL HA H 4.021 0.020 1 1131 106 106 VAL HB H 1.924 0.020 1 1132 106 106 VAL HG1 H 0.841 0.020 1 1133 106 106 VAL C C 175.258 0.3 1 1134 106 106 VAL CA C 61.946 0.3 1 1135 106 106 VAL CB C 33.022 0.3 1 1136 106 106 VAL CG1 C 20.789 0.3 1 1137 106 106 VAL N N 123.322 0.3 1 1138 107 107 HIS H H 8.455 0.020 1 1139 107 107 HIS HA H 4.639 0.020 1 1140 107 107 HIS HB2 H 3.113 0.020 2 1141 107 107 HIS HB3 H 3.171 0.020 2 1142 107 107 HIS HD2 H 7.231 0.020 1 1143 107 107 HIS C C 174.560 0.3 1 1144 107 107 HIS CA C 55.277 0.3 1 1145 107 107 HIS CB C 29.760 0.3 1 1146 107 107 HIS CD2 C 120.120 0.3 1 1147 107 107 HIS N N 123.697 0.3 1 1148 108 108 SER H H 8.528 0.020 1 1149 108 108 SER HA H 4.739 0.020 1 1150 108 108 SER HB2 H 3.831 0.020 2 1151 108 108 SER HB3 H 3.871 0.020 2 1152 108 108 SER C C 172.753 0.3 1 1153 108 108 SER CA C 56.417 0.3 1 1154 108 108 SER CB C 63.170 0.3 1 1155 108 108 SER N N 120.359 0.3 1 1156 109 109 PRO HA H 4.422 0.020 1 1157 109 109 PRO HB2 H 2.285 0.020 1 1158 109 109 PRO HB3 H 2.285 0.020 1 1159 109 109 PRO HG2 H 2.000 0.020 1 1160 109 109 PRO HG3 H 2.000 0.020 1 1161 109 109 PRO HD2 H 3.743 0.020 1 1162 109 109 PRO HD3 H 3.743 0.020 1 1163 109 109 PRO C C 176.859 0.3 1 1164 109 109 PRO CA C 63.417 0.3 1 1165 109 109 PRO CB C 32.077 0.3 1 1166 109 109 PRO CG C 27.433 0.3 1 1167 109 109 PRO CD C 50.766 0.3 1 1168 110 110 GLU H H 8.424 0.020 1 1169 110 110 GLU HA H 4.283 0.020 1 1170 110 110 GLU HB2 H 1.912 0.020 1 1171 110 110 GLU HB3 H 1.912 0.020 1 1172 110 110 GLU HG2 H 2.263 0.020 1 1173 110 110 GLU HG3 H 2.263 0.020 1 1174 110 110 GLU C C 175.430 0.3 1 1175 110 110 GLU CA C 56.233 0.3 1 1176 110 110 GLU CB C 30.304 0.3 1 1177 110 110 GLU CG C 36.543 0.3 1 1178 110 110 GLU N N 120.608 0.3 1 1179 111 111 ASP H H 7.873 0.020 1 1180 111 111 ASP HA H 4.364 0.020 1 1181 111 111 ASP HB2 H 2.567 0.020 2 1182 111 111 ASP HB3 H 2.672 0.020 2 1183 111 111 ASP C C 180.954 0.3 1 1184 111 111 ASP CA C 55.895 0.3 1 1185 111 111 ASP CB C 42.169 0.3 1 1186 111 111 ASP N N 126.661 0.3 1 stop_ save_