data_15926 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; N-terminal domain of the Bacillus subtilis helicase-loading protein DnaI ; _BMRB_accession_number 15926 _BMRB_flat_file_name bmr15926.str _Entry_type original _Submission_date 2008-08-19 _Accession_date 2008-08-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The helicase loader protein DnaI (the Bacillus subtilis homologue of Escherichia coli DnaC) is required to load the hexameric helicase DnaC (the B. subtilis homologue of E. coli DnaB) onto DNA at the start of replication' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Loscha Karin V. . 2 Jaudzems Kristaps . . 3 Ioannou Charikleia . . 4 Su Xun-Cheng . . 5 Dixon Nicholas E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 677 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-27 update BMRB 'update entity/assembly name' 2009-05-05 update BMRB 'complete entry citation' 2009-04-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'A novel zinc-binding fold in the helicase interaction domain of the Bacillus subtilis DnaI helicase loader' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19255093 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Loscha Karin V. . 2 Jaudzems Kristaps . . 3 Ioannou Charikleia . . 4 Su Xun-Cheng . . 5 Hill Flynn R. . 6 Otting Gottfried . . 7 Dixon Nicholas E. . 8 Liepinsh Edvards . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 37 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2395 _Page_last 2404 _Year 2009 _Details . loop_ _Keyword 'DnaI N-terminal domain' 'helicase-loading protein' 'NMR structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DnaI N-domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DnaI N-domain' $entity_1 'ZINC ION' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'DnaI N-domain' _Molecular_mass 12543.353 _Mol_thiol_state 'free and other bound' loop_ _Biological_function helicase-loader stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; MEPIGRSLQGVTGRPDFQKR LEQMKEKVMKDQDVQAFLKE NEEVIDQKMIEKSLNKLYEY IEQSKNCSYCSEDENCNNLL EGYHPKLVVNGRSIDIEYYE CPVKRK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 PRO 4 ILE 5 GLY 6 ARG 7 SER 8 LEU 9 GLN 10 GLY 11 VAL 12 THR 13 GLY 14 ARG 15 PRO 16 ASP 17 PHE 18 GLN 19 LYS 20 ARG 21 LEU 22 GLU 23 GLN 24 MET 25 LYS 26 GLU 27 LYS 28 VAL 29 MET 30 LYS 31 ASP 32 GLN 33 ASP 34 VAL 35 GLN 36 ALA 37 PHE 38 LEU 39 LYS 40 GLU 41 ASN 42 GLU 43 GLU 44 VAL 45 ILE 46 ASP 47 GLN 48 LYS 49 MET 50 ILE 51 GLU 52 LYS 53 SER 54 LEU 55 ASN 56 LYS 57 LEU 58 TYR 59 GLU 60 TYR 61 ILE 62 GLU 63 GLN 64 SER 65 LYS 66 ASN 67 CYS 68 SER 69 TYR 70 CYS 71 SER 72 GLU 73 ASP 74 GLU 75 ASN 76 CYS 77 ASN 78 ASN 79 LEU 80 LEU 81 GLU 82 GLY 83 TYR 84 HIS 85 PRO 86 LYS 87 LEU 88 VAL 89 VAL 90 ASN 91 GLY 92 ARG 93 SER 94 ILE 95 ASP 96 ILE 97 GLU 98 TYR 99 TYR 100 GLU 101 CYS 102 PRO 103 VAL 104 LYS 105 ARG 106 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2K7R "N-Terminal Domain Of The Bacillus Subtilis Helicase-Loading Protein Dnai" 100.00 106 100.00 100.00 8.05e-70 PDB 4M4W "Mechanistic Implications For The Bacterial Primosome Assembly Of The Structure Of A Helicase-helicase Loader Complex" 100.00 317 100.00 100.00 2.68e-69 DBJ BAI86406 "primosomal protein DnaI [Bacillus subtilis subsp. natto BEST195]" 100.00 311 100.00 100.00 2.90e-69 DBJ BAM54146 "primosomal protein DnaI [Bacillus subtilis BEST7613]" 100.00 311 100.00 100.00 2.60e-69 DBJ BAM58975 "primosomal protein DnaI [Bacillus subtilis BEST7003]" 100.00 311 100.00 100.00 2.60e-69 DBJ GAK79927 "primosomal protein DnaI [Bacillus subtilis Miyagi-4]" 100.00 311 100.00 100.00 2.90e-69 EMBL CAA28633 "unnamed protein product [Bacillus subtilis]" 100.00 311 100.00 100.00 2.60e-69 EMBL CAA99605 "replication protein [Bacillus subtilis]" 100.00 311 100.00 100.00 2.60e-69 EMBL CAB14858 "helicase loader [Bacillus subtilis subsp. subtilis str. 168]" 100.00 311 100.00 100.00 2.60e-69 EMBL CCU59399 "Helicase loader DnaI [Bacillus subtilis E1]" 100.00 311 100.00 100.00 3.09e-69 EMBL CEI58128 "primosomal protein DnaI [Bacillus subtilis]" 100.00 311 100.00 100.00 2.60e-69 GB AAA22405 "ORFY, partial [Bacillus subtilis]" 100.00 207 98.11 98.11 2.82e-68 GB AAC00359 "DnaI [Bacillus subtilis]" 100.00 311 100.00 100.00 2.60e-69 GB ADV93692 "primosomal protein DnaI [Bacillus subtilis BSn5]" 100.00 311 100.00 100.00 2.90e-69 GB AEP91897 "primosomal protein DnaI [Bacillus subtilis subsp. subtilis str. RO-NN-1]" 100.00 311 97.17 98.11 1.41e-67 GB AFI29422 "primosomal protein DnaI [Bacillus sp. JS]" 100.00 311 99.06 100.00 4.82e-69 REF NP_390776 "primosomal protein DnaI [Bacillus subtilis subsp. subtilis str. 168]" 100.00 311 100.00 100.00 2.60e-69 REF WP_003229466 "MULTISPECIES: primosomal protein DnaI [Bacillus]" 100.00 311 100.00 100.00 2.60e-69 REF WP_014477627 "primosomal protein DnaI [Bacillus subtilis]" 100.00 311 97.17 98.11 1.41e-67 REF WP_014480531 "MULTISPECIES: primosomal protein DnaI [Bacillus]" 100.00 311 100.00 100.00 2.90e-69 REF WP_014664931 "primosomal protein DnaI [Bacillus sp. JS]" 100.00 311 99.06 100.00 4.82e-69 SP P06567 "RecName: Full=Primosomal protein DnaI" 100.00 311 100.00 100.00 2.60e-69 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 21:22:05 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN N 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Bacillus subtilis' 1423 Bacteria . Bacillus subtilis 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 . pKL1272 $ZN 'obtained from a vendor' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-95% 15N]' $ZN 0.5 mM 'natural abundance' D2O 10 % '[U-99% 2H]' H2O 90 % 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _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_ save_Procheck _Saveframe_category software _Name Procheck _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Tho' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'TCI cryoprobes' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'TCI cryoprobes' save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 0.05 M pH 7.0 0.1 pH pressure 1 . atm temperature 298.15 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 4.773 internal direct . . . 1.0 water N 15 protons ppm 4.773 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D HNHA' '2D DQF-COSY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'DnaI N-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 MET HA H 3.979 0.020 1 2 1 1 MET HB2 H 2.071 0.020 2 3 1 1 MET HB3 H 2.071 0.020 2 4 1 1 MET HG2 H 2.576 0.020 2 5 1 1 MET HG3 H 2.576 0.020 2 6 2 2 GLU HA H 4.671 0.020 1 7 2 2 GLU HB2 H 2.026 0.020 2 8 2 2 GLU HB3 H 2.089 0.020 2 9 2 2 GLU HG2 H 2.357 0.020 2 10 2 2 GLU HG3 H 2.357 0.020 2 11 3 3 PRO HA H 4.473 0.020 1 12 3 3 PRO HB2 H 2.068 0.020 2 13 3 3 PRO HB3 H 2.289 0.020 2 14 3 3 PRO HD2 H 3.719 0.020 2 15 3 3 PRO HD3 H 3.849 0.020 2 16 3 3 PRO HG2 H 1.922 0.020 2 17 3 3 PRO HG3 H 2.038 0.020 2 18 4 4 ILE H H 8.270 0.020 1 19 4 4 ILE HA H 4.156 0.020 1 20 4 4 ILE HB H 1.878 0.020 1 21 4 4 ILE HD1 H 0.896 0.020 1 22 4 4 ILE HG12 H 1.238 0.020 2 23 4 4 ILE HG13 H 1.536 0.020 2 24 4 4 ILE HG2 H 0.949 0.020 1 25 4 4 ILE N N 121.501 0.400 1 26 5 5 GLY H H 8.516 0.020 1 27 5 5 GLY HA2 H 3.952 0.020 2 28 5 5 GLY HA3 H 3.992 0.020 2 29 5 5 GLY N N 112.831 0.400 1 30 6 6 ARG H H 8.197 0.020 1 31 6 6 ARG HA H 4.383 0.020 1 32 6 6 ARG HB2 H 1.783 0.020 2 33 6 6 ARG HB3 H 1.899 0.020 2 34 6 6 ARG HD2 H 3.229 0.020 2 35 6 6 ARG HD3 H 3.229 0.020 2 36 6 6 ARG HG2 H 1.655 0.020 2 37 6 6 ARG HG3 H 1.655 0.020 2 38 6 6 ARG N N 121.014 0.400 1 39 7 7 SER H H 8.400 0.020 1 40 7 7 SER HA H 4.472 0.020 1 41 7 7 SER HB2 H 3.900 0.020 2 42 7 7 SER HB3 H 3.900 0.020 2 43 7 7 SER N N 116.921 0.400 1 44 8 8 LEU H H 8.376 0.020 1 45 8 8 LEU HA H 4.390 0.020 1 46 8 8 LEU HB2 H 1.643 0.020 2 47 8 8 LEU HB3 H 1.668 0.020 2 48 8 8 LEU HD1 H 0.871 0.020 2 49 8 8 LEU HD2 H 0.911 0.020 2 50 8 8 LEU HG H 1.644 0.020 1 51 8 8 LEU N N 124.394 0.400 1 52 9 9 GLN H H 8.292 0.020 1 53 9 9 GLN HA H 4.323 0.020 1 54 9 9 GLN HB2 H 2.030 0.020 2 55 9 9 GLN HB3 H 2.128 0.020 2 56 9 9 GLN HE21 H 7.535 0.020 2 57 9 9 GLN HE22 H 6.877 0.020 2 58 9 9 GLN HG2 H 2.397 0.020 2 59 9 9 GLN HG3 H 2.397 0.020 2 60 9 9 GLN N N 120.593 0.400 1 61 9 9 GLN NE2 N 112.685 0.400 1 62 10 10 GLY H H 8.417 0.020 1 63 10 10 GLY HA2 H 3.992 0.020 2 64 10 10 GLY HA3 H 3.992 0.020 2 65 10 10 GLY N N 110.179 0.400 1 66 11 11 VAL H H 8.040 0.020 1 67 11 11 VAL HA H 4.208 0.020 1 68 11 11 VAL HB H 2.141 0.020 1 69 11 11 VAL HG1 H 0.947 0.020 2 70 11 11 VAL HG2 H 0.947 0.020 2 71 11 11 VAL N N 119.334 0.400 1 72 12 12 THR H H 8.210 0.020 1 73 12 12 THR HA H 4.285 0.020 1 74 12 12 THR HB H 4.218 0.020 1 75 12 12 THR HG2 H 1.214 0.020 1 76 12 12 THR N N 117.160 0.400 1 77 13 13 GLY H H 8.388 0.020 1 78 13 13 GLY HA2 H 3.988 0.020 2 79 13 13 GLY HA3 H 4.027 0.020 2 80 13 13 GLY N N 111.151 0.400 1 81 14 14 ARG H H 8.169 0.020 1 82 14 14 ARG HA H 4.668 0.020 1 83 14 14 ARG HB2 H 1.795 0.020 2 84 14 14 ARG HB3 H 1.920 0.020 2 85 14 14 ARG HD2 H 3.222 0.020 2 86 14 14 ARG HD3 H 3.222 0.020 2 87 14 14 ARG HG2 H 1.645 0.020 2 88 14 14 ARG HG3 H 1.695 0.020 2 89 14 14 ARG N N 121.499 0.400 1 90 15 15 PRO HA H 4.426 0.020 1 91 15 15 PRO HB2 H 1.808 0.020 2 92 15 15 PRO HB3 H 2.281 0.020 2 93 15 15 PRO HD2 H 3.691 0.020 1 94 15 15 PRO HD3 H 3.849 0.020 1 95 15 15 PRO HG2 H 2.028 0.020 2 96 15 15 PRO HG3 H 2.028 0.020 2 97 16 16 ASP H H 8.475 0.020 1 98 16 16 ASP HA H 4.556 0.020 1 99 16 16 ASP HB2 H 2.734 0.020 2 100 16 16 ASP HB3 H 2.734 0.020 2 101 16 16 ASP N N 119.586 0.400 1 102 17 17 PHE H H 8.179 0.020 1 103 17 17 PHE HA H 4.366 0.020 1 104 17 17 PHE HB2 H 3.207 0.020 2 105 17 17 PHE HB3 H 3.207 0.020 2 106 17 17 PHE HD1 H 7.261 0.020 1 107 17 17 PHE HD2 H 7.261 0.020 1 108 17 17 PHE HE1 H 7.365 0.020 1 109 17 17 PHE HE2 H 7.365 0.020 1 110 17 17 PHE HZ H 7.333 0.020 1 111 17 17 PHE N N 121.747 0.400 1 112 18 18 GLN H H 8.200 0.020 1 113 18 18 GLN HA H 3.998 0.020 1 114 18 18 GLN HB2 H 2.122 0.020 2 115 18 18 GLN HB3 H 2.122 0.020 2 116 18 18 GLN HE21 H 6.902 0.020 2 117 18 18 GLN HE22 H 7.691 0.020 2 118 18 18 GLN HG2 H 2.403 0.020 2 119 18 18 GLN HG3 H 2.403 0.020 2 120 18 18 GLN N N 119.816 0.400 1 121 18 18 GLN NE2 N 112.494 0.400 1 122 19 19 LYS H H 7.986 0.020 1 123 19 19 LYS HA H 4.126 0.020 1 124 19 19 LYS HB2 H 1.866 0.020 1 125 19 19 LYS HB3 H 1.740 0.020 1 126 19 19 LYS HD2 H 1.696 0.020 2 127 19 19 LYS HD3 H 1.696 0.020 2 128 19 19 LYS HE2 H 2.998 0.020 2 129 19 19 LYS HE3 H 2.998 0.020 2 130 19 19 LYS HG2 H 1.433 0.020 2 131 19 19 LYS HG3 H 1.516 0.020 2 132 19 19 LYS N N 120.081 0.400 1 133 20 20 ARG H H 7.918 0.020 1 134 20 20 ARG HA H 4.125 0.020 1 135 20 20 ARG HB2 H 1.865 0.020 2 136 20 20 ARG HB3 H 1.865 0.020 2 137 20 20 ARG HD2 H 3.196 0.020 2 138 20 20 ARG HD3 H 3.196 0.020 2 139 20 20 ARG HG2 H 1.590 0.020 2 140 20 20 ARG HG3 H 1.671 0.020 2 141 20 20 ARG N N 118.851 0.400 1 142 21 21 LEU H H 7.954 0.020 1 143 21 21 LEU HA H 4.127 0.020 1 144 21 21 LEU HB2 H 1.859 0.020 1 145 21 21 LEU HB3 H 1.682 0.020 1 146 21 21 LEU HD1 H 0.884 0.020 2 147 21 21 LEU HD2 H 0.884 0.020 2 148 21 21 LEU HG H 1.584 0.020 1 149 21 21 LEU N N 121.258 0.400 1 150 22 22 GLU H H 8.169 0.020 1 151 22 22 GLU HA H 3.981 0.020 1 152 22 22 GLU HB2 H 2.250 0.020 2 153 22 22 GLU HB3 H 2.122 0.020 2 154 22 22 GLU HG2 H 2.344 0.020 2 155 22 22 GLU HG3 H 2.444 0.020 2 156 22 22 GLU N N 119.093 0.400 1 157 23 23 GLN H H 8.015 0.020 1 158 23 23 GLN HA H 4.174 0.020 1 159 23 23 GLN HB2 H 2.251 0.020 1 160 23 23 GLN HB3 H 2.135 0.020 1 161 23 23 GLN HE21 H 7.537 0.020 2 162 23 23 GLN HE22 H 6.850 0.020 2 163 23 23 GLN HG2 H 2.418 0.020 2 164 23 23 GLN HG3 H 2.592 0.020 2 165 23 23 GLN N N 119.335 0.400 1 166 23 23 GLN NE2 N 111.625 0.400 1 167 24 24 MET H H 8.209 0.020 1 168 24 24 MET HA H 4.005 0.020 1 169 24 24 MET HB2 H 1.846 0.020 1 170 24 24 MET HB3 H 1.584 0.020 1 171 24 24 MET HE H 1.742 0.020 1 172 24 24 MET HG2 H 2.340 0.020 1 173 24 24 MET HG3 H 2.152 0.020 1 174 24 24 MET N N 119.750 0.400 1 175 25 25 LYS H H 8.387 0.020 1 176 25 25 LYS HA H 3.797 0.020 1 177 25 25 LYS HB2 H 1.907 0.020 2 178 25 25 LYS HB3 H 1.982 0.020 2 179 25 25 LYS HD2 H 1.738 0.020 2 180 25 25 LYS HD3 H 1.738 0.020 2 181 25 25 LYS HE2 H 2.886 0.020 2 182 25 25 LYS HE3 H 2.942 0.020 2 183 25 25 LYS HG2 H 1.449 0.020 2 184 25 25 LYS HG3 H 1.449 0.020 2 185 25 25 LYS N N 119.097 0.400 1 186 26 26 GLU H H 7.936 0.020 1 187 26 26 GLU HA H 3.989 0.020 1 188 26 26 GLU HB2 H 2.171 0.020 2 189 26 26 GLU HB3 H 2.120 0.020 2 190 26 26 GLU HG2 H 2.247 0.020 2 191 26 26 GLU HG3 H 2.410 0.020 2 192 26 26 GLU N N 117.895 0.400 1 193 27 27 LYS H H 7.608 0.020 1 194 27 27 LYS HA H 4.027 0.020 1 195 27 27 LYS HB2 H 2.104 0.020 2 196 27 27 LYS HB3 H 2.058 0.020 2 197 27 27 LYS HD2 H 1.805 0.020 2 198 27 27 LYS HD3 H 1.805 0.020 2 199 27 27 LYS HE2 H 3.012 0.020 2 200 27 27 LYS HE3 H 3.012 0.020 2 201 27 27 LYS HG2 H 1.562 0.020 2 202 27 27 LYS HG3 H 1.699 0.020 2 203 27 27 LYS N N 117.438 0.400 1 204 28 28 VAL H H 8.285 0.020 1 205 28 28 VAL HA H 3.813 0.020 1 206 28 28 VAL HB H 2.304 0.020 1 207 28 28 VAL HG1 H 1.060 0.020 1 208 28 28 VAL HG2 H 1.206 0.020 1 209 28 28 VAL N N 118.134 0.400 1 210 29 29 MET H H 8.030 0.020 1 211 29 29 MET HA H 4.422 0.020 1 212 29 29 MET HB2 H 2.130 0.020 2 213 29 29 MET HB3 H 2.173 0.020 2 214 29 29 MET HE H 2.036 0.020 1 215 29 29 MET HG2 H 2.773 0.020 2 216 29 29 MET HG3 H 2.773 0.020 2 217 29 29 MET N N 112.840 0.400 1 218 30 30 LYS H H 7.320 0.020 1 219 30 30 LYS HA H 4.304 0.020 1 220 30 30 LYS HB2 H 1.907 0.020 2 221 30 30 LYS HB3 H 2.018 0.020 2 222 30 30 LYS HD2 H 1.689 0.020 2 223 30 30 LYS HD3 H 1.689 0.020 2 224 30 30 LYS HE2 H 3.026 0.020 2 225 30 30 LYS HE3 H 3.026 0.020 2 226 30 30 LYS HG2 H 1.577 0.020 2 227 30 30 LYS HG3 H 1.577 0.020 2 228 30 30 LYS N N 116.038 0.400 1 229 31 31 ASP H H 7.495 0.020 1 230 31 31 ASP HA H 4.594 0.020 1 231 31 31 ASP HB2 H 2.691 0.020 2 232 31 31 ASP HB3 H 3.089 0.020 2 233 31 31 ASP N N 122.944 0.400 1 234 32 32 GLN H H 9.076 0.020 1 235 32 32 GLN HA H 4.029 0.020 1 236 32 32 GLN HB2 H 2.185 0.020 2 237 32 32 GLN HB3 H 2.185 0.020 2 238 32 32 GLN HE21 H 7.614 0.020 2 239 32 32 GLN HE22 H 6.911 0.020 2 240 32 32 GLN HG2 H 2.529 0.020 2 241 32 32 GLN HG3 H 2.529 0.020 2 242 32 32 GLN N N 126.326 0.400 1 243 32 32 GLN NE2 N 112.825 0.400 1 244 33 33 ASP H H 8.456 0.020 1 245 33 33 ASP HA H 4.671 0.020 1 246 33 33 ASP HB2 H 3.337 0.020 2 247 33 33 ASP HB3 H 2.985 0.020 2 248 33 33 ASP N N 122.586 0.400 1 249 34 34 VAL H H 9.317 0.020 1 250 34 34 VAL HA H 3.521 0.020 1 251 34 34 VAL HB H 2.622 0.020 1 252 34 34 VAL HG1 H 0.958 0.020 1 253 34 34 VAL HG2 H 1.199 0.020 1 254 34 34 VAL N N 124.689 0.400 1 255 35 35 GLN H H 8.633 0.020 1 256 35 35 GLN HA H 3.901 0.020 1 257 35 35 GLN HB2 H 2.156 0.020 2 258 35 35 GLN HB3 H 2.264 0.020 2 259 35 35 GLN HE21 H 7.659 0.020 1 260 35 35 GLN HE22 H 6.777 0.020 1 261 35 35 GLN HG2 H 2.616 0.020 2 262 35 35 GLN HG3 H 2.494 0.020 2 263 35 35 GLN N N 117.209 0.400 1 264 35 35 GLN NE2 N 112.054 0.400 1 265 36 36 ALA H H 7.935 0.020 1 266 36 36 ALA HA H 4.211 0.020 1 267 36 36 ALA HB H 1.665 0.020 1 268 36 36 ALA N N 121.503 0.400 1 269 37 37 PHE H H 7.862 0.020 1 270 37 37 PHE HA H 4.357 0.020 1 271 37 37 PHE HB2 H 3.308 0.020 1 272 37 37 PHE HB3 H 3.153 0.020 1 273 37 37 PHE HD1 H 7.028 0.020 1 274 37 37 PHE HD2 H 7.028 0.020 1 275 37 37 PHE HE1 H 6.928 0.020 1 276 37 37 PHE HE2 H 6.928 0.020 1 277 37 37 PHE HZ H 6.829 0.020 1 278 37 37 PHE N N 121.040 0.400 1 279 38 38 LEU H H 8.848 0.020 1 280 38 38 LEU HA H 3.581 0.020 1 281 38 38 LEU HB2 H 1.898 0.020 1 282 38 38 LEU HB3 H 2.124 0.020 1 283 38 38 LEU HD1 H 0.819 0.020 1 284 38 38 LEU HD2 H 0.850 0.020 1 285 38 38 LEU HG H 1.433 0.020 1 286 38 38 LEU N N 120.561 0.400 1 287 39 39 LYS H H 7.885 0.020 1 288 39 39 LYS HA H 4.142 0.020 1 289 39 39 LYS HB2 H 1.992 0.020 2 290 39 39 LYS HB3 H 1.934 0.020 2 291 39 39 LYS HD2 H 1.672 0.020 2 292 39 39 LYS HD3 H 1.751 0.020 2 293 39 39 LYS HE2 H 2.994 0.020 2 294 39 39 LYS HE3 H 3.042 0.020 2 295 39 39 LYS HG2 H 1.463 0.020 2 296 39 39 LYS HG3 H 1.513 0.020 2 297 39 39 LYS N N 118.613 0.400 1 298 40 40 GLU H H 8.134 0.020 1 299 40 40 GLU HA H 4.054 0.020 1 300 40 40 GLU HB2 H 2.112 0.020 1 301 40 40 GLU HB3 H 1.971 0.020 1 302 40 40 GLU HG2 H 2.266 0.020 2 303 40 40 GLU HG3 H 2.358 0.020 2 304 40 40 GLU N N 119.387 0.400 1 305 41 41 ASN H H 7.089 0.020 1 306 41 41 ASN HA H 4.933 0.020 1 307 41 41 ASN HB2 H 1.778 0.020 1 308 41 41 ASN HB3 H 2.536 0.020 1 309 41 41 ASN HD21 H 6.464 0.020 1 310 41 41 ASN HD22 H 7.174 0.020 1 311 41 41 ASN N N 114.032 0.400 1 312 41 41 ASN ND2 N 119.710 0.400 1 313 42 42 GLU H H 7.086 0.020 1 314 42 42 GLU HA H 3.957 0.020 1 315 42 42 GLU HB2 H 2.114 0.020 2 316 42 42 GLU HB3 H 2.179 0.020 2 317 42 42 GLU HG2 H 2.296 0.020 1 318 42 42 GLU HG3 H 2.371 0.020 1 319 42 42 GLU N N 121.023 0.400 1 320 43 43 GLU H H 8.648 0.020 1 321 43 43 GLU HA H 4.207 0.020 1 322 43 43 GLU HB2 H 2.119 0.020 1 323 43 43 GLU HB3 H 2.010 0.020 1 324 43 43 GLU HG2 H 2.375 0.020 2 325 43 43 GLU HG3 H 2.292 0.020 2 326 43 43 GLU N N 115.965 0.400 1 327 44 44 VAL H H 7.526 0.020 1 328 44 44 VAL HA H 4.445 0.020 1 329 44 44 VAL HB H 2.294 0.020 1 330 44 44 VAL HG1 H 0.927 0.020 1 331 44 44 VAL HG2 H 0.901 0.020 1 332 44 44 VAL N N 110.987 0.400 1 333 45 45 ILE H H 7.246 0.020 1 334 45 45 ILE HA H 4.531 0.020 1 335 45 45 ILE HB H 1.579 0.020 1 336 45 45 ILE HD1 H 0.509 0.020 1 337 45 45 ILE HG12 H 0.988 0.020 1 338 45 45 ILE HG13 H 1.529 0.020 1 339 45 45 ILE HG2 H 0.837 0.020 1 340 45 45 ILE N N 119.815 0.400 1 341 46 46 ASP H H 7.351 0.020 1 342 46 46 ASP HA H 4.958 0.020 1 343 46 46 ASP HB2 H 2.738 0.020 2 344 46 46 ASP HB3 H 3.167 0.020 2 345 46 46 ASP N N 124.659 0.400 1 346 47 47 GLN H H 8.504 0.020 1 347 47 47 GLN HA H 3.949 0.020 1 348 47 47 GLN HB2 H 2.152 0.020 1 349 47 47 GLN HB3 H 2.105 0.020 1 350 47 47 GLN HE21 H 7.769 0.020 2 351 47 47 GLN HE22 H 6.795 0.020 2 352 47 47 GLN HG2 H 2.483 0.020 2 353 47 47 GLN HG3 H 2.483 0.020 2 354 47 47 GLN N N 117.654 0.400 1 355 47 47 GLN NE2 N 112.778 0.400 1 356 48 48 LYS H H 8.030 0.020 1 357 48 48 LYS HA H 4.132 0.020 1 358 48 48 LYS HB2 H 1.963 0.020 1 359 48 48 LYS HB3 H 1.867 0.020 1 360 48 48 LYS HD2 H 1.773 0.020 2 361 48 48 LYS HD3 H 1.773 0.020 2 362 48 48 LYS HE2 H 3.047 0.020 2 363 48 48 LYS HE3 H 3.047 0.020 2 364 48 48 LYS HG2 H 1.525 0.020 2 365 48 48 LYS HG3 H 1.583 0.020 2 366 48 48 LYS N N 119.335 0.400 1 367 49 49 MET H H 8.250 0.020 1 368 49 49 MET HA H 4.132 0.020 1 369 49 49 MET HB2 H 2.377 0.020 1 370 49 49 MET HB3 H 2.143 0.020 1 371 49 49 MET HE H 1.997 0.020 1 372 49 49 MET HG2 H 2.524 0.020 1 373 49 49 MET HG3 H 2.766 0.020 1 374 49 49 MET N N 120.061 0.400 1 375 50 50 ILE H H 7.726 0.020 1 376 50 50 ILE HA H 3.379 0.020 1 377 50 50 ILE HB H 1.981 0.020 1 378 50 50 ILE HD1 H 0.729 0.020 1 379 50 50 ILE HG12 H 1.738 0.020 1 380 50 50 ILE HG13 H 0.821 0.020 1 381 50 50 ILE HG2 H 0.789 0.020 1 382 50 50 ILE N N 120.912 0.400 1 383 51 51 GLU H H 8.044 0.020 1 384 51 51 GLU HA H 3.906 0.020 1 385 51 51 GLU HB2 H 2.140 0.020 2 386 51 51 GLU HB3 H 2.211 0.020 2 387 51 51 GLU HG2 H 2.507 0.020 2 388 51 51 GLU HG3 H 2.507 0.020 2 389 51 51 GLU N N 117.413 0.400 1 390 52 52 LYS H H 8.249 0.020 1 391 52 52 LYS HA H 4.318 0.020 1 392 52 52 LYS HB2 H 1.980 0.020 2 393 52 52 LYS HB3 H 2.095 0.020 2 394 52 52 LYS HD2 H 1.804 0.020 2 395 52 52 LYS HD3 H 1.804 0.020 2 396 52 52 LYS HE2 H 3.070 0.020 2 397 52 52 LYS HE3 H 3.070 0.020 2 398 52 52 LYS HG2 H 1.690 0.020 2 399 52 52 LYS HG3 H 1.690 0.020 2 400 52 52 LYS N N 117.183 0.400 1 401 53 53 SER H H 7.664 0.020 1 402 53 53 SER HA H 5.067 0.020 1 403 53 53 SER HB2 H 3.847 0.020 2 404 53 53 SER HB3 H 4.338 0.020 2 405 53 53 SER N N 113.070 0.400 1 406 54 54 LEU H H 7.375 0.020 1 407 54 54 LEU HA H 3.980 0.020 1 408 54 54 LEU HB2 H 1.985 0.020 1 409 54 54 LEU HB3 H 1.667 0.020 1 410 54 54 LEU HD1 H 0.984 0.020 2 411 54 54 LEU HD2 H 0.938 0.020 2 412 54 54 LEU HG H 1.988 0.020 1 413 54 54 LEU N N 123.828 0.400 1 414 55 55 ASN H H 8.705 0.020 1 415 55 55 ASN HA H 4.434 0.020 1 416 55 55 ASN HB2 H 2.864 0.020 2 417 55 55 ASN HB3 H 2.864 0.020 2 418 55 55 ASN HD21 H 7.708 0.020 2 419 55 55 ASN HD22 H 6.928 0.020 2 420 55 55 ASN N N 114.672 0.400 1 421 55 55 ASN ND2 N 112.594 0.400 1 422 56 56 LYS H H 7.685 0.020 1 423 56 56 LYS HA H 4.289 0.020 1 424 56 56 LYS HB2 H 2.053 0.020 1 425 56 56 LYS HB3 H 2.140 0.020 1 426 56 56 LYS HD2 H 1.953 0.020 2 427 56 56 LYS HD3 H 1.953 0.020 2 428 56 56 LYS HE2 H 3.140 0.020 2 429 56 56 LYS HE3 H 3.140 0.020 2 430 56 56 LYS HG2 H 1.733 0.020 1 431 56 56 LYS HG3 H 1.693 0.020 1 432 56 56 LYS N N 121.417 0.400 1 433 57 57 LEU H H 8.120 0.020 1 434 57 57 LEU HA H 3.948 0.020 1 435 57 57 LEU HB2 H 1.743 0.020 1 436 57 57 LEU HB3 H 1.447 0.020 1 437 57 57 LEU HD1 H 0.795 0.020 2 438 57 57 LEU HD2 H 0.897 0.020 2 439 57 57 LEU HG H 1.582 0.020 1 440 57 57 LEU N N 118.616 0.400 1 441 58 58 TYR H H 8.659 0.020 1 442 58 58 TYR HA H 4.124 0.020 1 443 58 58 TYR HB2 H 2.973 0.020 2 444 58 58 TYR HB3 H 3.152 0.020 2 445 58 58 TYR HD1 H 7.075 0.020 1 446 58 58 TYR HD2 H 7.075 0.020 1 447 58 58 TYR HE1 H 6.792 0.020 1 448 58 58 TYR HE2 H 6.792 0.020 1 449 58 58 TYR N N 119.812 0.400 1 450 59 59 GLU H H 7.999 0.020 1 451 59 59 GLU HA H 3.945 0.020 1 452 59 59 GLU HB2 H 2.183 0.020 2 453 59 59 GLU HB3 H 2.303 0.020 2 454 59 59 GLU HG2 H 2.525 0.020 2 455 59 59 GLU HG3 H 2.525 0.020 2 456 59 59 GLU N N 118.851 0.400 1 457 60 60 TYR H H 8.132 0.020 1 458 60 60 TYR HA H 4.056 0.020 1 459 60 60 TYR HB2 H 2.927 0.020 2 460 60 60 TYR HB3 H 3.312 0.020 2 461 60 60 TYR HD1 H 6.719 0.020 1 462 60 60 TYR HD2 H 6.719 0.020 1 463 60 60 TYR HE1 H 6.496 0.020 1 464 60 60 TYR HE2 H 6.496 0.020 1 465 60 60 TYR N N 118.616 0.400 1 466 61 61 ILE H H 7.985 0.020 1 467 61 61 ILE HA H 3.638 0.020 1 468 61 61 ILE HB H 2.055 0.020 1 469 61 61 ILE HD1 H 0.883 0.020 1 470 61 61 ILE HG12 H 1.646 0.020 1 471 61 61 ILE HG13 H 1.458 0.020 1 472 61 61 ILE HG2 H 1.147 0.020 1 473 61 61 ILE N N 115.242 0.400 1 474 62 62 GLU H H 7.409 0.020 1 475 62 62 GLU HA H 4.056 0.020 1 476 62 62 GLU HB2 H 1.807 0.020 2 477 62 62 GLU HB3 H 1.945 0.020 2 478 62 62 GLU HG2 H 2.025 0.020 2 479 62 62 GLU HG3 H 2.025 0.020 2 480 62 62 GLU N N 118.370 0.400 1 481 63 63 GLN H H 7.320 0.020 1 482 63 63 GLN HA H 4.583 0.020 1 483 63 63 GLN HB2 H 2.089 0.020 2 484 63 63 GLN HB3 H 2.187 0.020 2 485 63 63 GLN HE21 H 6.967 0.020 1 486 63 63 GLN HE22 H 7.262 0.020 1 487 63 63 GLN HG2 H 2.637 0.020 2 488 63 63 GLN HG3 H 2.336 0.020 2 489 63 63 GLN N N 118.398 0.400 1 490 63 63 GLN NE2 N 109.941 0.400 1 491 64 64 SER H H 8.134 0.020 1 492 64 64 SER HA H 4.122 0.020 1 493 64 64 SER HB2 H 3.658 0.020 2 494 64 64 SER HB3 H 3.816 0.020 2 495 64 64 SER N N 115.490 0.400 1 496 65 65 LYS H H 8.663 0.020 1 497 65 65 LYS HA H 4.132 0.020 1 498 65 65 LYS HB2 H 1.541 0.020 2 499 65 65 LYS HB3 H 1.685 0.020 2 500 65 65 LYS N N 122.473 0.400 1 501 66 66 ASN H H 8.010 0.020 1 502 66 66 ASN HA H 3.809 0.020 1 503 66 66 ASN HB2 H 3.044 0.020 2 504 66 66 ASN HB3 H 2.703 0.020 2 505 66 66 ASN HD21 H 7.646 0.020 2 506 66 66 ASN HD22 H 6.919 0.020 2 507 66 66 ASN N N 117.420 0.400 1 508 66 66 ASN ND2 N 113.791 0.400 1 509 67 67 CYS H H 7.649 0.020 1 510 67 67 CYS HA H 5.108 0.020 1 511 67 67 CYS HB2 H 3.433 0.020 1 512 67 67 CYS HB3 H 2.836 0.020 1 513 67 67 CYS N N 116.684 0.400 1 514 68 68 SER H H 8.891 0.020 1 515 68 68 SER HA H 4.379 0.020 1 516 68 68 SER HB2 H 3.847 0.020 2 517 68 68 SER HB3 H 4.020 0.020 2 518 68 68 SER N N 115.241 0.400 1 519 69 69 TYR H H 9.864 0.020 1 520 69 69 TYR HA H 4.569 0.020 1 521 69 69 TYR HB2 H 3.412 0.020 2 522 69 69 TYR HB3 H 3.074 0.020 2 523 69 69 TYR HD1 H 7.199 0.020 1 524 69 69 TYR HD2 H 7.199 0.020 1 525 69 69 TYR HE1 H 6.797 0.020 1 526 69 69 TYR HE2 H 6.797 0.020 1 527 69 69 TYR N N 124.277 0.400 1 528 70 70 CYS H H 7.841 0.020 1 529 70 70 CYS HA H 4.920 0.020 1 530 70 70 CYS HB2 H 3.366 0.020 2 531 70 70 CYS HB3 H 2.648 0.020 2 532 70 70 CYS N N 115.300 0.400 1 533 71 71 SER H H 8.032 0.020 1 534 71 71 SER HA H 4.673 0.020 1 535 71 71 SER HB2 H 3.804 0.020 2 536 71 71 SER HB3 H 3.892 0.020 2 537 71 71 SER N N 119.327 0.400 1 538 72 72 GLU H H 8.701 0.020 1 539 72 72 GLU HA H 4.459 0.020 1 540 72 72 GLU HB2 H 1.904 0.020 2 541 72 72 GLU HB3 H 2.252 0.020 2 542 72 72 GLU HG2 H 2.292 0.020 2 543 72 72 GLU HG3 H 2.292 0.020 2 544 72 72 GLU N N 122.947 0.400 1 545 73 73 ASP H H 8.053 0.020 1 546 73 73 ASP HA H 4.529 0.020 1 547 73 73 ASP HB2 H 2.621 0.020 2 548 73 73 ASP HB3 H 2.786 0.020 2 549 73 73 ASP N N 120.929 0.400 1 550 74 74 GLU H H 8.754 0.020 1 551 74 74 GLU HA H 4.251 0.020 1 552 74 74 GLU HB2 H 1.984 0.020 2 553 74 74 GLU HB3 H 2.122 0.020 2 554 74 74 GLU HG2 H 2.285 0.020 2 555 74 74 GLU HG3 H 2.321 0.020 2 556 74 74 GLU N N 122.241 0.400 1 557 75 75 ASN H H 8.564 0.020 1 558 75 75 ASN HA H 4.803 0.020 1 559 75 75 ASN HB2 H 2.846 0.020 2 560 75 75 ASN HB3 H 2.846 0.020 2 561 75 75 ASN HD21 H 7.518 0.020 2 562 75 75 ASN HD22 H 6.890 0.020 2 563 75 75 ASN N N 117.681 0.400 1 564 75 75 ASN ND2 N 113.077 0.400 1 565 76 76 CYS H H 7.923 0.020 1 566 76 76 CYS HA H 4.377 0.020 1 567 76 76 CYS HB2 H 2.855 0.020 2 568 76 76 CYS HB3 H 2.931 0.020 2 569 76 76 CYS N N 120.055 0.400 1 570 77 77 ASN H H 8.717 0.020 1 571 77 77 ASN HA H 4.759 0.020 1 572 77 77 ASN HB2 H 2.821 0.020 2 573 77 77 ASN HB3 H 2.919 0.020 2 574 77 77 ASN HD21 H 7.530 0.020 2 575 77 77 ASN HD22 H 6.884 0.020 2 576 77 77 ASN N N 122.469 0.400 1 577 77 77 ASN ND2 N 112.402 0.400 1 578 78 78 ASN H H 8.564 0.020 1 579 78 78 ASN HA H 4.772 0.020 1 580 78 78 ASN HB2 H 2.818 0.020 2 581 78 78 ASN HB3 H 2.936 0.020 2 582 78 78 ASN HD21 H 7.642 0.020 2 583 78 78 ASN HD22 H 7.084 0.020 2 584 78 78 ASN N N 121.986 0.400 1 585 78 78 ASN ND2 N 112.701 0.400 1 586 79 79 LEU H H 8.160 0.020 1 587 79 79 LEU HA H 4.282 0.020 1 588 79 79 LEU HB2 H 1.640 0.020 2 589 79 79 LEU HB3 H 1.593 0.020 2 590 79 79 LEU HD1 H 0.876 0.020 2 591 79 79 LEU HD2 H 0.813 0.020 2 592 79 79 LEU HG H 1.499 0.020 1 593 79 79 LEU N N 122.221 0.400 1 594 80 80 LEU H H 8.034 0.020 1 595 80 80 LEU HA H 4.391 0.020 1 596 80 80 LEU HB2 H 1.364 0.020 2 597 80 80 LEU HB3 H 1.462 0.020 2 598 80 80 LEU HD1 H 0.395 0.020 2 599 80 80 LEU HD2 H 0.456 0.020 2 600 80 80 LEU HG H 1.247 0.020 1 601 80 80 LEU N N 121.024 0.400 1 602 81 81 GLU H H 8.105 0.020 1 603 81 81 GLU HA H 4.298 0.020 1 604 81 81 GLU HB2 H 2.051 0.020 2 605 81 81 GLU HB3 H 2.051 0.020 2 606 81 81 GLU HG2 H 2.195 0.020 2 607 81 81 GLU HG3 H 2.318 0.020 2 608 81 81 GLU N N 122.466 0.400 1 609 82 82 GLY H H 8.274 0.020 1 610 82 82 GLY HA2 H 3.852 0.020 2 611 82 82 GLY HA3 H 3.988 0.020 2 612 82 82 GLY N N 112.347 0.400 1 613 83 83 TYR H H 7.850 0.020 1 614 83 83 TYR HA H 5.113 0.020 1 615 83 83 TYR HB2 H 2.756 0.020 2 616 83 83 TYR HB3 H 2.756 0.020 2 617 83 83 TYR HD1 H 7.346 0.020 1 618 83 83 TYR HD2 H 7.346 0.020 1 619 83 83 TYR HE1 H 7.212 0.020 1 620 83 83 TYR HE2 H 7.212 0.020 1 621 83 83 TYR N N 118.873 0.400 1 622 84 84 HIS H H 9.473 0.020 1 623 84 84 HIS HA H 5.117 0.020 1 624 84 84 HIS HB2 H 1.878 0.020 2 625 84 84 HIS HB3 H 2.890 0.020 2 626 84 84 HIS HD2 H 6.521 0.020 1 627 84 84 HIS HE1 H 8.164 0.020 1 628 84 84 HIS N N 120.297 0.400 1 629 85 85 PRO HA H 4.678 0.020 1 630 85 85 PRO HB2 H 1.975 0.020 2 631 85 85 PRO HB3 H 1.801 0.020 2 632 85 85 PRO HD2 H 3.813 0.020 2 633 85 85 PRO HD3 H 3.912 0.020 2 634 85 85 PRO HG2 H 1.688 0.020 2 635 85 85 PRO HG3 H 1.729 0.020 2 636 86 86 LYS H H 9.027 0.020 1 637 86 86 LYS HA H 4.709 0.020 1 638 86 86 LYS HB2 H 1.841 0.020 2 639 86 86 LYS HB3 H 1.903 0.020 2 640 86 86 LYS HD2 H 1.474 0.020 2 641 86 86 LYS HD3 H 1.513 0.020 2 642 86 86 LYS HE2 H 2.770 0.020 2 643 86 86 LYS HE3 H 2.813 0.020 2 644 86 86 LYS HG2 H 1.193 0.020 2 645 86 86 LYS HG3 H 1.355 0.020 2 646 86 86 LYS N N 119.573 0.400 1 647 87 87 LEU H H 7.785 0.020 1 648 87 87 LEU HA H 4.414 0.020 1 649 87 87 LEU HB2 H 0.319 0.020 1 650 87 87 LEU HB3 H -0.598 0.020 1 651 87 87 LEU HD1 H -0.092 0.020 2 652 87 87 LEU HD2 H -0.025 0.020 2 653 87 87 LEU N N 123.673 0.400 1 654 88 88 VAL H H 8.443 0.020 1 655 88 88 VAL HA H 4.616 0.020 1 656 88 88 VAL HB H 1.938 0.020 1 657 88 88 VAL HG1 H 0.768 0.020 1 658 88 88 VAL HG2 H 0.667 0.020 1 659 88 88 VAL N N 115.720 0.400 1 660 89 89 VAL H H 8.621 0.020 1 661 89 89 VAL HA H 4.471 0.020 1 662 89 89 VAL HB H 1.991 0.020 1 663 89 89 VAL HG1 H 0.838 0.020 2 664 89 89 VAL HG2 H 0.838 0.020 2 665 89 89 VAL N N 122.477 0.400 1 666 90 90 ASN H H 8.721 0.020 1 667 90 90 ASN HA H 5.020 0.020 1 668 90 90 ASN HB2 H 2.570 0.020 1 669 90 90 ASN HB3 H 2.693 0.020 1 670 90 90 ASN HD21 H 8.164 0.020 2 671 90 90 ASN HD22 H 6.869 0.020 2 672 90 90 ASN N N 127.524 0.400 1 673 90 90 ASN ND2 N 114.039 0.400 1 674 91 91 GLY H H 9.006 0.020 1 675 91 91 GLY HA2 H 3.639 0.020 2 676 91 91 GLY HA3 H 3.993 0.020 2 677 91 91 GLY N N 115.517 0.400 1 678 92 92 ARG H H 8.675 0.020 1 679 92 92 ARG HA H 4.530 0.020 1 680 92 92 ARG HB2 H 1.734 0.020 2 681 92 92 ARG HB3 H 2.216 0.020 2 682 92 92 ARG HD2 H 3.205 0.020 2 683 92 92 ARG HD3 H 3.241 0.020 2 684 92 92 ARG HG2 H 1.689 0.020 2 685 92 92 ARG HG3 H 1.689 0.020 2 686 92 92 ARG N N 125.836 0.400 1 687 93 93 SER H H 7.875 0.020 1 688 93 93 SER HA H 4.707 0.020 1 689 93 93 SER HB2 H 3.789 0.020 2 690 93 93 SER HB3 H 3.933 0.020 2 691 93 93 SER N N 114.996 0.400 1 692 94 94 ILE H H 7.943 0.020 1 693 94 94 ILE HA H 4.694 0.020 1 694 94 94 ILE HB H 1.638 0.020 1 695 94 94 ILE HD1 H 0.929 0.020 1 696 94 94 ILE HG12 H 0.996 0.020 1 697 94 94 ILE HG13 H 0.891 0.020 1 698 94 94 ILE HG2 H 0.769 0.020 1 699 94 94 ILE N N 123.668 0.400 1 700 95 95 ASP H H 8.975 0.020 1 701 95 95 ASP HA H 4.995 0.020 1 702 95 95 ASP HB2 H 2.255 0.020 1 703 95 95 ASP HB3 H 2.580 0.020 1 704 95 95 ASP N N 128.002 0.400 1 705 96 96 ILE H H 8.672 0.020 1 706 96 96 ILE HA H 4.669 0.020 1 707 96 96 ILE HB H 1.552 0.020 1 708 96 96 ILE HD1 H 1.002 0.020 1 709 96 96 ILE HG12 H 0.718 0.020 1 710 96 96 ILE HG13 H 1.457 0.020 1 711 96 96 ILE HG2 H 0.564 0.020 1 712 96 96 ILE N N 118.150 0.400 1 713 97 97 GLU H H 8.990 0.020 1 714 97 97 GLU HA H 4.604 0.020 1 715 97 97 GLU HB2 H 1.977 0.020 2 716 97 97 GLU HB3 H 1.709 0.020 2 717 97 97 GLU HG2 H 2.169 0.020 2 718 97 97 GLU HG3 H 2.169 0.020 2 719 97 97 GLU N N 128.072 0.400 1 720 98 98 TYR H H 8.544 0.020 1 721 98 98 TYR HA H 5.662 0.020 1 722 98 98 TYR HB2 H 2.775 0.020 1 723 98 98 TYR HB3 H 2.597 0.020 1 724 98 98 TYR HD1 H 6.766 0.020 1 725 98 98 TYR HD2 H 6.766 0.020 1 726 98 98 TYR HE1 H 6.696 0.020 1 727 98 98 TYR HE2 H 6.696 0.020 1 728 98 98 TYR N N 118.130 0.400 1 729 99 99 TYR H H 9.389 0.020 1 730 99 99 TYR HA H 5.258 0.020 1 731 99 99 TYR HB2 H 2.943 0.020 2 732 99 99 TYR HB3 H 3.193 0.020 2 733 99 99 TYR HD1 H 7.041 0.020 1 734 99 99 TYR HD2 H 7.041 0.020 1 735 99 99 TYR HE1 H 6.613 0.020 1 736 99 99 TYR HE2 H 6.613 0.020 1 737 99 99 TYR N N 121.021 0.400 1 738 100 100 GLU H H 8.942 0.020 1 739 100 100 GLU HA H 3.495 0.020 1 740 100 100 GLU HB2 H 1.783 0.020 2 741 100 100 GLU HB3 H 1.783 0.020 2 742 100 100 GLU HG2 H 2.099 0.020 2 743 100 100 GLU HG3 H 2.099 0.020 2 744 100 100 GLU N N 122.954 0.400 1 745 101 101 CYS H H 7.742 0.020 1 746 101 101 CYS HA H 3.342 0.020 1 747 101 101 CYS HB2 H 2.506 0.020 1 748 101 101 CYS HB3 H 3.056 0.020 1 749 101 101 CYS N N 125.649 0.400 1 750 102 102 PRO HA H 4.415 0.020 1 751 102 102 PRO HB2 H 2.367 0.020 2 752 102 102 PRO HB3 H 2.093 0.020 2 753 102 102 PRO HD2 H 3.677 0.020 2 754 102 102 PRO HD3 H 3.443 0.020 2 755 102 102 PRO HG2 H 2.084 0.020 1 756 102 102 PRO HG3 H 2.138 0.020 1 757 103 103 VAL H H 8.493 0.020 1 758 103 103 VAL HA H 3.990 0.020 1 759 103 103 VAL HB H 2.257 0.020 1 760 103 103 VAL HG1 H 1.033 0.020 2 761 103 103 VAL HG2 H 1.009 0.020 2 762 103 103 VAL N N 121.026 0.400 1 763 104 104 LYS H H 7.585 0.020 1 764 104 104 LYS HA H 3.972 0.020 1 765 104 104 LYS HB2 H 1.487 0.020 2 766 104 104 LYS HB3 H 1.682 0.020 2 767 104 104 LYS HD2 H 1.312 0.020 2 768 104 104 LYS HD3 H 1.373 0.020 2 769 104 104 LYS HE2 H 2.710 0.020 2 770 104 104 LYS HE3 H 2.758 0.020 2 771 104 104 LYS HG2 H 1.035 0.020 2 772 104 104 LYS HG3 H 1.127 0.020 2 773 104 104 LYS N N 122.941 0.400 1 774 105 105 ARG H H 7.848 0.020 1 775 105 105 ARG HA H 4.276 0.020 1 776 105 105 ARG HB2 H 1.725 0.020 2 777 105 105 ARG HB3 H 1.841 0.020 2 778 105 105 ARG HD2 H 3.172 0.020 2 779 105 105 ARG HD3 H 3.172 0.020 2 780 105 105 ARG HG2 H 1.623 0.020 2 781 105 105 ARG HG3 H 1.623 0.020 2 782 105 105 ARG N N 121.986 0.400 1 783 106 106 LYS H H 7.860 0.020 1 784 106 106 LYS HA H 4.120 0.020 1 785 106 106 LYS HB2 H 1.736 0.020 2 786 106 106 LYS HB3 H 1.837 0.020 2 787 106 106 LYS HD2 H 1.679 0.020 2 788 106 106 LYS HD3 H 1.679 0.020 2 789 106 106 LYS HG2 H 1.420 0.020 2 790 106 106 LYS HG3 H 1.420 0.020 2 791 106 106 LYS N N 128.009 0.400 1 stop_ save_