data_16164 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of XcpT, the main component of the type 2 secretion system of Pseudomonas aeruginosa ; _BMRB_accession_number 16164 _BMRB_flat_file_name bmr16164.str _Entry_type original _Submission_date 2009-02-10 _Accession_date 2009-02-10 _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 Alphonse Sebastien . . 2 Durand Eric . . 3 Douzi Badreddine . . 4 Darbon Herve . . 5 Filloux Alain . . 6 Voulhoux Rome . . 7 Bernard Cedric . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 621 "13C chemical shifts" 387 "15N chemical shifts" 116 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2010-02-09 update BMRB 'complete entry citation' 2009-10-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the Pseudomonas aeruginosa XcpT pseudopilin, a major component of the type II secretion system.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19747550 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Alphonse Sebastien . . 2 Durand Eric . . 3 Douzi Badreddine . . 4 Waegele Brigitte . . 5 Darbon Herve . . 6 Filloux Alain . . 7 Voulhoux Rome . . 8 Bernard Cedric . . stop_ _Journal_abbreviation 'J. Struct. Biol.' _Journal_name_full 'Journal of structural biology' _Journal_volume 169 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 75 _Page_last 80 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name XcpT _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label XcpT $XcpT 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_XcpT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common XcpT _Molecular_mass 11957.407 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; MSRPDQAKVTVAKGDIKAIA AALDMYKLDNFAYPSTQQGL EALVKKPTGNPQPKNWNKDG YLKKLPVDPWGNPYQYLAPG TKGPFDLYSLGADGKEGGSD NDADIGNWDN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 39 MET 2 40 SER 3 41 ARG 4 42 PRO 5 43 ASP 6 44 GLN 7 45 ALA 8 46 LYS 9 47 VAL 10 48 THR 11 49 VAL 12 50 ALA 13 51 LYS 14 52 GLY 15 53 ASP 16 54 ILE 17 55 LYS 18 56 ALA 19 57 ILE 20 58 ALA 21 59 ALA 22 60 ALA 23 61 LEU 24 62 ASP 25 63 MET 26 64 TYR 27 65 LYS 28 66 LEU 29 67 ASP 30 68 ASN 31 69 PHE 32 70 ALA 33 71 TYR 34 72 PRO 35 73 SER 36 74 THR 37 75 GLN 38 76 GLN 39 77 GLY 40 78 LEU 41 79 GLU 42 80 ALA 43 81 LEU 44 82 VAL 45 83 LYS 46 84 LYS 47 85 PRO 48 86 THR 49 87 GLY 50 88 ASN 51 89 PRO 52 90 GLN 53 91 PRO 54 92 LYS 55 93 ASN 56 94 TRP 57 95 ASN 58 96 LYS 59 97 ASP 60 98 GLY 61 99 TYR 62 100 LEU 63 101 LYS 64 102 LYS 65 103 LEU 66 104 PRO 67 105 VAL 68 106 ASP 69 107 PRO 70 108 TRP 71 109 GLY 72 110 ASN 73 111 PRO 74 112 TYR 75 113 GLN 76 114 TYR 77 115 LEU 78 116 ALA 79 117 PRO 80 118 GLY 81 119 THR 82 120 LYS 83 121 GLY 84 122 PRO 85 123 PHE 86 124 ASP 87 125 LEU 88 126 TYR 89 127 SER 90 128 LEU 91 129 GLY 92 130 ALA 93 131 ASP 94 132 GLY 95 133 LYS 96 134 GLU 97 135 GLY 98 136 GLY 99 137 SER 100 138 ASP 101 139 ASN 102 140 ASP 103 141 ALA 104 142 ASP 105 143 ILE 106 144 GLY 107 145 ASN 108 146 TRP 109 147 ASP 110 148 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 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 2KEP "Solution Structure Of Xcpt, The Main Component Of The Type 2 Secretion System Of Pseudomonas Aeruginosa" 100.00 110 100.00 100.00 3.77e-71 DBJ BAK91055 "general secretion pathway protein G [Pseudomonas aeruginosa NCGM2.S1]" 100.00 142 99.09 100.00 1.07e-71 DBJ BAP22292 "general secretion pathway protein G [Pseudomonas aeruginosa]" 100.00 142 99.09 100.00 1.07e-71 DBJ BAP49919 "general secretion pathway protein G [Pseudomonas aeruginosa]" 100.00 142 99.09 100.00 1.07e-71 DBJ BAQ38804 "general secretion pathway protein G [Pseudomonas aeruginosa]" 100.00 142 99.09 100.00 1.07e-71 DBJ BAR66863 "type II secretion system protein G [Pseudomonas aeruginosa]" 100.00 142 100.00 100.00 4.13e-72 EMBL CAA44535 "secretion protein XcpT [Pseudomonas aeruginosa PAO1]" 100.00 142 100.00 100.00 4.13e-72 EMBL CAW26687 "general secretion pathway protein G [Pseudomonas aeruginosa LESB58]" 100.00 148 100.00 100.00 4.25e-72 EMBL CCQ87087 "General secretion pathway protein G [Pseudomonas aeruginosa 18A]" 100.00 142 100.00 100.00 4.13e-72 EMBL CDH70211 "Type II secretion system protein G [Pseudomonas aeruginosa MH38]" 100.00 148 99.09 99.09 2.16e-71 EMBL CDH76300 "Type II secretion system protein G [Pseudomonas aeruginosa MH27]" 100.00 148 99.09 100.00 1.07e-71 GB AAA25946 "PilD-dependent protein [Pseudomonas aeruginosa PAK]" 100.00 142 99.09 100.00 9.67e-72 GB AAG06489 "general secretion pathway protein G [Pseudomonas aeruginosa PAO1]" 100.00 148 100.00 100.00 4.25e-72 GB AAT49508 "PA3101, partial [synthetic construct]" 100.00 149 99.09 99.09 1.04e-70 GB ABJ12333 "general secretion pathway protein G [Pseudomonas aeruginosa UCBPP-PA14]" 100.00 148 99.09 100.00 1.07e-71 GB ABR84270 "general secretion pathway protein G [Pseudomonas aeruginosa PA7]" 100.00 142 100.00 100.00 4.13e-72 REF NP_251791 "type II secretion system protein G [Pseudomonas aeruginosa PAO1]" 100.00 148 100.00 100.00 4.25e-72 REF WP_003119751 "type II secretion system protein GspG [Pseudomonas aeruginosa]" 100.00 148 100.00 100.00 4.25e-72 REF WP_042115257 "MULTISPECIES: type II secretion system protein GspG [Pseudomonas]" 100.00 128 99.09 100.00 2.31e-71 REF WP_042159357 "MULTISPECIES: type II secretion system protein GspG [Pseudomonas]" 100.00 128 100.00 100.00 9.67e-72 REF WP_045175661 "MULTISPECIES: type II secretion system protein GspG [Pseudomonas aeruginosa group]" 100.00 128 99.09 99.09 5.91e-71 SP Q00514 "RecName: Full=Type II secretion system protein G; Short=T2SS protein G; AltName: Full=General secretion pathway protein G; AltN" 100.00 142 100.00 100.00 4.13e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $XcpT 'Pseudomonas aeruginosa' 287 Bacteria . Pseudomonas aeruginosa PAO1 xcpT 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 $XcpT 'recombinant technology' . Escherichia coli BL21-pLysS(DE3) peT22b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_cold _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $XcpT 1.3 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' stop_ save_ save_sample_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $XcpT 0.9 mM [U-15N] 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' stop_ save_ save_sample_15N-d2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $XcpT 0.9 mM [U-15N] 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' stop_ save_ save_sample_15N-13C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $XcpT 0.9 mM '[U-13C; U-15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_NMRView _Saveframe_category software _Name NMRView _Version 5.2.2.01 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version 3.851 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' 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_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version 3.4 loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_WhatIF _Saveframe_category software _Name WhatIF _Version 20080408-2247 loop_ _Vendor _Address _Electronic_address Vriend . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_QUEEN _Saveframe_category software _Name QUEEN _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Nabuurs, Spronk, Krieger, Maassen, Vriend and Vuister' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_cold save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_cold save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_15N save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_15N-13C save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_15N-13C save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_15N-13C save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_15N-13C save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_15N-13C save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_15N-13C save_ save_3D_HN(CO)CA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_15N-13C save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_15N-13C save_ save_3D_HNHA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_15N save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_15N save_ save_3D_1H-15N_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_15N save_ save_3D_HNHB_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_15N-13C save_ save_3D_HCACO_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_15N-13C save_ save_2D_1H-15N_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_15N-d2O save_ save_2D_1H-1H_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_15N-d2O 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 7 . pH pressure 1.0 . atm temperature 290 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200 . mM pH 7 . pH pressure 1.0 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl carbons' ppm 0 external indirect . . . 0.251449537 water H 1 protons ppm 4.689 internal direct . . . 1.0 '[15N] ammonium nitrate' N 15 nitrogen ppm 0 external indirect . . . 0.101329112 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 '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D HNCACB' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_cold $sample_15N-13C $sample_15N stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name XcpT _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 39 1 MET H H 8.371 0.020 1 2 39 1 MET HA H 4.354 0.020 1 3 39 1 MET HB2 H 1.895 0.020 2 4 39 1 MET HB3 H 1.895 0.020 2 5 39 1 MET HG2 H 2.436 0.020 2 6 39 1 MET HG3 H 2.436 0.020 2 7 39 1 MET C C 173.308 0.400 1 8 39 1 MET CA C 52.749 0.400 1 9 39 1 MET CB C 30.876 0.400 1 10 39 1 MET N N 124.538 0.400 1 11 40 2 SER H H 8.461 0.020 1 12 40 2 SER HA H 4.286 0.020 1 13 40 2 SER HB2 H 3.734 0.020 2 14 40 2 SER HB3 H 3.734 0.020 2 15 40 2 SER C C 171.276 0.400 1 16 40 2 SER CA C 55.249 0.400 1 17 40 2 SER CB C 61.498 0.400 1 18 40 2 SER N N 118.344 0.400 1 19 41 3 ARG H H 8.469 0.020 1 20 41 3 ARG HA H 4.400 0.020 1 21 41 3 ARG HB2 H 1.648 0.020 2 22 41 3 ARG HB3 H 1.648 0.020 2 23 41 3 ARG HG2 H 1.749 0.020 2 24 41 3 ARG HG3 H 1.749 0.020 2 25 41 3 ARG C C 172.251 0.400 1 26 41 3 ARG CA C 52.749 0.400 1 27 41 3 ARG CB C 27.126 0.400 1 28 41 3 ARG N N 123.070 0.400 1 29 42 4 PRO HB2 H 2.166 0.020 2 30 42 4 PRO HB3 H 1.763 0.020 2 31 42 4 PRO HD2 H 3.627 0.020 2 32 42 4 PRO HD3 H 3.627 0.020 2 33 42 4 PRO CA C 61.498 0.400 1 34 42 4 PRO CB C 29.001 0.400 1 35 42 4 PRO CD C 47.749 0.400 1 36 42 4 PRO CG C 24.626 0.400 1 37 43 5 ASP H H 8.246 0.020 1 38 43 5 ASP HA H 4.329 0.020 1 39 43 5 ASP HB2 H 2.881 0.020 2 40 43 5 ASP HB3 H 2.787 0.020 2 41 43 5 ASP C C 174.605 0.400 1 42 43 5 ASP CA C 53.374 0.400 1 43 43 5 ASP CB C 38.375 0.400 1 44 43 5 ASP N N 119.409 0.400 1 45 44 6 GLN H H 8.309 0.020 1 46 44 6 GLN HA H 4.393 0.020 1 47 44 6 GLN HB2 H 2.177 0.020 2 48 44 6 GLN HB3 H 2.177 0.020 2 49 44 6 GLN HE21 H 6.487 0.020 2 50 44 6 GLN HE22 H 6.687 0.020 2 51 44 6 GLN HG2 H 2.346 0.020 2 52 44 6 GLN HG3 H 2.346 0.020 2 53 44 6 GLN C C 175.053 0.400 1 54 44 6 GLN CA C 55.874 0.400 1 55 44 6 GLN CB C 25.876 0.400 1 56 44 6 GLN CG C 31.501 0.400 1 57 44 6 GLN N N 122.273 0.400 1 58 44 6 GLN NE2 N 109.494 0.400 1 59 45 7 ALA H H 8.106 0.020 1 60 45 7 ALA HA H 3.993 0.020 1 61 45 7 ALA HB H 1.304 0.020 1 62 45 7 ALA C C 177.465 0.400 1 63 45 7 ALA CA C 52.124 0.400 1 64 45 7 ALA CB C 15.252 0.400 1 65 45 7 ALA N N 122.204 0.400 1 66 46 8 LYS H H 7.527 0.020 1 67 46 8 LYS HA H 3.539 0.020 1 68 46 8 LYS HB2 H 1.658 0.020 2 69 46 8 LYS HB3 H 1.658 0.020 2 70 46 8 LYS HD2 H 1.412 0.020 2 71 46 8 LYS HD3 H 1.412 0.020 2 72 46 8 LYS HE2 H 2.571 0.020 2 73 46 8 LYS HE3 H 2.571 0.020 2 74 46 8 LYS HG2 H 0.728 0.020 2 75 46 8 LYS HG3 H 0.728 0.020 2 76 46 8 LYS C C 175.412 0.400 1 77 46 8 LYS CA C 57.124 0.400 1 78 46 8 LYS CB C 30.876 0.400 1 79 46 8 LYS CE C 39.625 0.400 1 80 46 8 LYS CG C 23.376 0.400 1 81 46 8 LYS N N 117.358 0.400 1 82 47 9 VAL H H 7.709 0.020 1 83 47 9 VAL HA H 3.578 0.020 1 84 47 9 VAL HB H 2.151 0.020 1 85 47 9 VAL HG1 H 0.903 0.020 2 86 47 9 VAL HG2 H 1.138 0.020 2 87 47 9 VAL C C 175.005 0.400 1 88 47 9 VAL CA C 64.623 0.400 1 89 47 9 VAL CB C 29.001 0.400 1 90 47 9 VAL CG1 C 17.751 0.400 1 91 47 9 VAL CG2 C 20.876 0.400 1 92 47 9 VAL N N 119.115 0.400 1 93 48 10 THR H H 7.767 0.020 1 94 48 10 THR HA H 3.668 0.020 1 95 48 10 THR HB H 4.148 0.020 1 96 48 10 THR HG2 H 1.082 0.020 1 97 48 10 THR CA C 63.998 0.400 1 98 48 10 THR CB C 67.123 0.400 1 99 48 10 THR CG2 C 19.001 0.400 1 100 48 10 THR N N 115.112 0.400 1 101 49 11 VAL H H 7.598 0.020 1 102 49 11 VAL HA H 3.457 0.020 1 103 49 11 VAL HB H 1.855 0.020 1 104 49 11 VAL HG1 H 0.733 0.020 2 105 49 11 VAL HG2 H 0.839 0.020 2 106 49 11 VAL C C 175.412 0.400 1 107 49 11 VAL CA C 63.998 0.400 1 108 49 11 VAL CB C 29.001 0.400 1 109 49 11 VAL CG1 C 20.876 0.400 1 110 49 11 VAL CG2 C 18.376 0.400 1 111 49 11 VAL N N 123.694 0.400 1 112 50 12 ALA H H 8.176 0.020 1 113 50 12 ALA HA H 4.742 0.020 1 114 50 12 ALA HB H 1.581 0.020 1 115 50 12 ALA C C 177.074 0.400 1 116 50 12 ALA CA C 52.124 0.400 1 117 50 12 ALA CB C 15.252 0.400 1 118 50 12 ALA N N 122.348 0.400 1 119 51 13 LYS H H 8.499 0.020 1 120 51 13 LYS HA H 3.648 0.020 1 121 51 13 LYS HB2 H 1.755 0.020 2 122 51 13 LYS HB3 H 1.755 0.020 2 123 51 13 LYS HD2 H 1.640 0.020 2 124 51 13 LYS HD3 H 1.640 0.020 2 125 51 13 LYS HE2 H 2.706 0.020 2 126 51 13 LYS HE3 H 2.706 0.020 2 127 51 13 LYS HG2 H 0.755 0.020 2 128 51 13 LYS HG3 H 0.755 0.020 2 129 51 13 LYS C C 177.252 0.400 1 130 51 13 LYS CA C 58.072 0.400 1 131 51 13 LYS CB C 30.251 0.400 1 132 51 13 LYS N N 115.402 0.400 1 133 52 14 GLY H H 7.858 0.020 1 134 52 14 GLY HA2 H 3.823 0.020 2 135 52 14 GLY HA3 H 3.676 0.020 2 136 52 14 GLY C C 174.090 0.400 1 137 52 14 GLY CA C 44.625 0.400 1 138 52 14 GLY N N 107.466 0.400 1 139 53 15 ASP H H 8.403 0.020 1 140 53 15 ASP HA H 4.191 0.020 1 141 53 15 ASP HB2 H 3.034 0.020 2 142 53 15 ASP HB3 H 3.034 0.020 2 143 53 15 ASP C C 175.316 0.400 1 144 53 15 ASP CA C 54.624 0.400 1 145 53 15 ASP CB C 35.875 0.400 1 146 53 15 ASP N N 125.929 0.400 1 147 54 16 ILE H H 8.245 0.020 1 148 54 16 ILE HA H 3.034 0.020 1 149 54 16 ILE HB H 1.652 0.020 1 150 54 16 ILE HD1 H 0.572 0.020 1 151 54 16 ILE HG12 H 1.490 0.020 2 152 54 16 ILE HG13 H 1.490 0.020 2 153 54 16 ILE HG2 H 0.627 0.020 1 154 54 16 ILE C C 174.499 0.400 1 155 54 16 ILE CA C 62.748 0.400 1 156 54 16 ILE CB C 34.625 0.400 1 157 54 16 ILE CD1 C 13.377 0.400 1 158 54 16 ILE CG1 C 28.376 0.400 1 159 54 16 ILE CG2 C 14.002 0.400 1 160 54 16 ILE N N 119.456 0.400 1 161 55 17 LYS H H 7.547 0.020 1 162 55 17 LYS HA H 3.843 0.020 1 163 55 17 LYS HB2 H 1.770 0.020 2 164 55 17 LYS HB3 H 1.770 0.020 2 165 55 17 LYS HD2 H 1.428 0.020 2 166 55 17 LYS HD3 H 1.428 0.020 2 167 55 17 LYS HG2 H 0.623 0.020 2 168 55 17 LYS HG3 H 0.623 0.020 2 169 55 17 LYS C C 176.651 0.400 1 170 55 17 LYS CA C 57.124 0.400 1 171 55 17 LYS CB C 30.251 0.400 1 172 55 17 LYS N N 118.505 0.400 1 173 56 18 ALA H H 7.680 0.020 1 174 56 18 ALA HA H 4.029 0.020 1 175 56 18 ALA HB H 1.369 0.020 1 176 56 18 ALA C C 176.638 0.400 1 177 56 18 ALA CA C 52.749 0.400 1 178 56 18 ALA CB C 15.877 0.400 1 179 56 18 ALA N N 122.477 0.400 1 180 57 19 ILE H H 8.853 0.020 1 181 57 19 ILE HA H 3.304 0.020 1 182 57 19 ILE HB H 1.374 0.020 1 183 57 19 ILE HD1 H 0.032 0.020 1 184 57 19 ILE HG12 H 1.628 0.020 2 185 57 19 ILE HG13 H 1.628 0.020 2 186 57 19 ILE HG2 H 0.453 0.020 1 187 57 19 ILE C C 174.710 0.400 1 188 57 19 ILE CA C 63.373 0.400 1 189 57 19 ILE CB C 35.250 0.400 1 190 57 19 ILE CD1 C 10.877 0.400 1 191 57 19 ILE CG1 C 25.876 0.400 1 192 57 19 ILE CG2 C 17.126 0.400 1 193 57 19 ILE N N 120.901 0.400 1 194 58 20 ALA H H 8.702 0.020 1 195 58 20 ALA HA H 3.900 0.020 1 196 58 20 ALA HB H 1.525 0.020 1 197 58 20 ALA C C 176.512 0.400 1 198 58 20 ALA CA C 52.749 0.400 1 199 58 20 ALA CB C 15.252 0.400 1 200 58 20 ALA N N 121.763 0.400 1 201 59 21 ALA H H 7.662 0.020 1 202 59 21 ALA HA H 4.136 0.020 1 203 59 21 ALA HB H 1.407 0.020 1 204 59 21 ALA C C 177.949 0.400 1 205 59 21 ALA CA C 52.749 0.400 1 206 59 21 ALA CB C 15.252 0.400 1 207 59 21 ALA N N 119.079 0.400 1 208 60 22 ALA H H 7.403 0.020 1 209 60 22 ALA HA H 4.318 0.020 1 210 60 22 ALA HB H 1.393 0.020 1 211 60 22 ALA C C 176.730 0.400 1 212 60 22 ALA CA C 52.749 0.400 1 213 60 22 ALA CB C 17.126 0.400 1 214 60 22 ALA N N 122.616 0.400 1 215 61 23 LEU H H 8.410 0.020 1 216 61 23 LEU HA H 3.527 0.020 1 217 61 23 LEU HB2 H 1.812 0.020 2 218 61 23 LEU HB3 H 1.812 0.020 2 219 61 23 LEU HD1 H -0.308 0.020 2 220 61 23 LEU HD2 H 0.000 0.020 2 221 61 23 LEU HG H 1.140 0.020 1 222 61 23 LEU C C 176.057 0.400 1 223 61 23 LEU CA C 55.249 0.400 1 224 61 23 LEU CB C 39.000 0.400 1 225 61 23 LEU CD1 C 23.376 0.400 1 226 61 23 LEU CD2 C 21.501 0.400 1 227 61 23 LEU CG C 24.001 0.400 1 228 61 23 LEU N N 120.761 0.400 1 229 62 24 ASP H H 8.227 0.020 1 230 62 24 ASP HA H 4.581 0.020 1 231 62 24 ASP HB2 H 2.779 0.020 2 232 62 24 ASP HB3 H 2.779 0.020 2 233 62 24 ASP C C 176.968 0.400 1 234 62 24 ASP CA C 55.874 0.400 1 235 62 24 ASP CB C 37.750 0.400 1 236 62 24 ASP N N 119.068 0.400 1 237 63 25 MET H H 7.718 0.020 1 238 63 25 MET HA H 4.196 0.020 1 239 63 25 MET HB2 H 2.400 0.020 2 240 63 25 MET HB3 H 2.173 0.020 2 241 63 25 MET HG2 H 1.661 0.020 2 242 63 25 MET HG3 H 1.661 0.020 2 243 63 25 MET C C 174.968 0.400 1 244 63 25 MET CA C 55.249 0.400 1 245 63 25 MET CB C 29.626 0.400 1 246 63 25 MET CG C 37.750 0.400 1 247 63 25 MET N N 121.365 0.400 1 248 64 26 TYR H H 8.401 0.020 1 249 64 26 TYR HA H 4.400 0.020 1 250 64 26 TYR HB2 H 1.682 0.020 2 251 64 26 TYR HB3 H 1.682 0.020 2 252 64 26 TYR HD1 H 6.590 0.020 1 253 64 26 TYR HD2 H 6.590 0.020 1 254 64 26 TYR HE1 H 6.832 0.020 1 255 64 26 TYR HE2 H 6.832 0.020 1 256 64 26 TYR HH H 9.625 0.020 1 257 64 26 TYR C C 176.098 0.400 1 258 64 26 TYR CA C 58.999 0.400 1 259 64 26 TYR CB C 35.250 0.400 1 260 64 26 TYR N N 122.575 0.400 1 261 65 27 LYS H H 8.330 0.020 1 262 65 27 LYS HA H 3.568 0.020 1 263 65 27 LYS HB2 H 1.490 0.020 2 264 65 27 LYS HD2 H 0.820 0.020 2 265 65 27 LYS HD3 H 0.820 0.020 2 266 65 27 LYS HG2 H 0.369 0.020 2 267 65 27 LYS HG3 H 0.369 0.020 2 268 65 27 LYS C C 176.156 0.400 1 269 65 27 LYS CA C 56.499 0.400 1 270 65 27 LYS CB C 29.626 0.400 1 271 65 27 LYS CG C 22.126 0.400 1 272 65 27 LYS N N 121.390 0.400 1 273 66 28 LEU H H 7.833 0.020 1 274 66 28 LEU HA H 3.769 0.020 1 275 66 28 LEU HB2 H 1.638 0.020 2 276 66 28 LEU HB3 H 1.638 0.020 2 277 66 28 LEU HD1 H 0.743 0.020 2 278 66 28 LEU HD2 H 0.743 0.020 2 279 66 28 LEU HG H 1.532 0.020 1 280 66 28 LEU C C 175.925 0.400 1 281 66 28 LEU CA C 55.874 0.400 1 282 66 28 LEU CB C 38.375 0.400 1 283 66 28 LEU CD1 C 20.876 0.400 1 284 66 28 LEU CD2 C 20.876 0.400 1 285 66 28 LEU CG C 24.001 0.400 1 286 66 28 LEU N N 123.068 0.400 1 287 67 29 ASP H H 7.292 0.020 1 288 67 29 ASP HA H 4.096 0.020 1 289 67 29 ASP HB2 H 2.578 0.020 2 290 67 29 ASP HB3 H 2.348 0.020 2 291 67 29 ASP C C 174.618 0.400 1 292 67 29 ASP CA C 53.999 0.400 1 293 67 29 ASP CB C 38.375 0.400 1 294 67 29 ASP N N 114.729 0.400 1 295 68 30 ASN H H 8.097 0.020 1 296 68 30 ASN HA H 4.337 0.020 1 297 68 30 ASN HB2 H 2.274 0.020 2 298 68 30 ASN HB3 H 2.274 0.020 2 299 68 30 ASN HD21 H 7.361 0.020 2 300 68 30 ASN HD22 H 6.821 0.020 2 301 68 30 ASN C C 172.822 0.400 1 302 68 30 ASN CA C 52.124 0.400 1 303 68 30 ASN CB C 37.750 0.400 1 304 68 30 ASN N N 111.054 0.400 1 305 68 30 ASN ND2 N 112.192 0.400 1 306 69 31 PHE H H 8.249 0.020 1 307 69 31 PHE HA H 4.135 0.020 1 308 69 31 PHE HB2 H 3.267 0.020 2 309 69 31 PHE HB3 H 3.267 0.020 2 310 69 31 PHE HD1 H 7.002 0.020 1 311 69 31 PHE HD2 H 7.002 0.020 1 312 69 31 PHE HE1 H 7.162 0.020 1 313 69 31 PHE HE2 H 7.162 0.020 1 314 69 31 PHE HZ H 7.108 0.020 1 315 69 31 PHE C C 170.485 0.400 1 316 69 31 PHE CA C 57.749 0.400 1 317 69 31 PHE CB C 33.375 0.400 1 318 69 31 PHE N N 116.277 0.400 1 319 70 32 ALA H H 7.224 0.020 1 320 70 32 ALA HA H 4.194 0.020 1 321 70 32 ALA HB H 1.266 0.020 1 322 70 32 ALA C C 173.337 0.400 1 323 70 32 ALA CA C 48.374 0.400 1 324 70 32 ALA CB C 19.626 0.400 1 325 70 32 ALA N N 119.914 0.400 1 326 71 33 TYR H H 7.948 0.020 1 327 71 33 TYR HA H 4.209 0.020 1 328 71 33 TYR HB2 H 3.158 0.020 2 329 71 33 TYR HB3 H 2.158 0.020 2 330 71 33 TYR HD1 H 6.908 0.020 1 331 71 33 TYR HD2 H 6.908 0.020 1 332 71 33 TYR HE1 H 6.705 0.020 1 333 71 33 TYR HE2 H 6.705 0.020 1 334 71 33 TYR C C 170.591 0.400 1 335 71 33 TYR CA C 54.624 0.400 1 336 71 33 TYR CB C 34.000 0.400 1 337 71 33 TYR N N 116.929 0.400 1 338 72 34 PRO HA H 4.444 0.020 1 339 72 34 PRO HB2 H 1.658 0.020 2 340 72 34 PRO HB3 H 1.380 0.020 2 341 72 34 PRO C C 174.775 0.400 1 342 72 34 PRO CA C 59.624 0.400 1 343 72 34 PRO CB C 28.376 0.400 1 344 73 35 SER H H 8.721 0.020 1 345 73 35 SER HA H 4.467 0.020 1 346 73 35 SER HB2 H 3.953 0.020 2 347 73 35 SER HB3 H 3.953 0.020 2 348 73 35 SER C C 173.271 0.400 1 349 73 35 SER CA C 55.249 0.400 1 350 73 35 SER CB C 63.373 0.400 1 351 73 35 SER N N 118.284 0.400 1 352 74 36 THR H H 8.591 0.020 1 353 74 36 THR HA H 3.649 0.020 1 354 74 36 THR HB H 4.028 0.020 1 355 74 36 THR HG2 H 1.259 0.020 1 356 74 36 THR CA C 64.623 0.400 1 357 74 36 THR CB C 66.498 0.400 1 358 74 36 THR CG2 C 20.251 0.400 1 359 74 36 THR N N 117.769 0.400 1 360 75 37 GLN H H 8.210 0.020 1 361 75 37 GLN HA H 3.860 0.020 1 362 75 37 GLN HB2 H 1.930 0.020 2 363 75 37 GLN HB3 H 1.811 0.020 2 364 75 37 GLN HE21 H 6.802 0.020 2 365 75 37 GLN HE22 H 7.484 0.020 2 366 75 37 GLN HG2 H 2.281 0.020 2 367 75 37 GLN HG3 H 2.281 0.020 2 368 75 37 GLN C C 175.349 0.400 1 369 75 37 GLN CA C 56.499 0.400 1 370 75 37 GLN CB C 25.876 0.400 1 371 75 37 GLN CG C 32.125 0.400 1 372 75 37 GLN N N 117.931 0.400 1 373 75 37 GLN NE2 N 112.231 0.400 1 374 76 38 GLN H H 7.667 0.020 1 375 76 38 GLN HA H 3.810 0.020 1 376 76 38 GLN HB2 H 2.310 0.020 2 377 76 38 GLN HB3 H 1.581 0.020 2 378 76 38 GLN HE21 H 6.819 0.020 2 379 76 38 GLN HE22 H 7.361 0.020 2 380 76 38 GLN HG2 H 1.951 0.020 2 381 76 38 GLN HG3 H 1.788 0.020 2 382 76 38 GLN C C 175.805 0.400 1 383 76 38 GLN CA C 55.874 0.400 1 384 76 38 GLN CB C 25.876 0.400 1 385 76 38 GLN CG C 31.501 0.400 1 386 76 38 GLN N N 120.607 0.400 1 387 76 38 GLN NE2 N 111.546 0.400 1 388 77 39 GLY H H 8.470 0.020 1 389 77 39 GLY HA2 H 3.920 0.020 2 390 77 39 GLY HA3 H 3.603 0.020 2 391 77 39 GLY C C 169.006 0.400 1 392 77 39 GLY CA C 42.125 0.400 1 393 77 39 GLY N N 103.281 0.400 1 394 78 40 LEU H H 8.135 0.020 1 395 78 40 LEU HA H 3.237 0.020 1 396 78 40 LEU HB2 H 1.487 0.020 2 397 78 40 LEU HB3 H 1.017 0.020 2 398 78 40 LEU HD1 H 0.616 0.020 2 399 78 40 LEU HD2 H -0.161 0.020 2 400 78 40 LEU HG H 1.269 0.020 1 401 78 40 LEU C C 176.383 0.400 1 402 78 40 LEU CA C 52.749 0.400 1 403 78 40 LEU CB C 39.000 0.400 1 404 78 40 LEU CD1 C 22.751 0.400 1 405 78 40 LEU CD2 C 19.626 0.400 1 406 78 40 LEU CG C 23.376 0.400 1 407 78 40 LEU N N 114.444 0.400 1 408 79 41 GLU H H 8.578 0.020 1 409 79 41 GLU HA H 3.720 0.020 1 410 79 41 GLU HB2 H 1.884 0.020 2 411 79 41 GLU HB3 H 1.884 0.020 2 412 79 41 GLU HG2 H 2.296 0.020 2 413 79 41 GLU HG3 H 2.296 0.020 2 414 79 41 GLU C C 175.093 0.400 1 415 79 41 GLU CA C 57.124 0.400 1 416 79 41 GLU CB C 26.501 0.400 1 417 79 41 GLU CG C 33.375 0.400 1 418 79 41 GLU N N 118.295 0.400 1 419 80 42 ALA H H 7.227 0.020 1 420 80 42 ALA HA H 4.437 0.020 1 421 80 42 ALA HB H 1.177 0.020 1 422 80 42 ALA C C 173.745 0.400 1 423 80 42 ALA CA C 51.499 0.400 1 424 80 42 ALA CB C 15.877 0.400 1 425 80 42 ALA N N 119.751 0.400 1 426 81 43 LEU H H 7.932 0.020 1 427 81 43 LEU HA H 4.369 0.020 1 428 81 43 LEU HB2 H 1.909 0.020 2 429 81 43 LEU HB3 H 1.909 0.020 2 430 81 43 LEU HD1 H 0.553 0.020 2 431 81 43 LEU HD2 H 0.291 0.020 2 432 81 43 LEU HG H 1.369 0.020 1 433 81 43 LEU C C 174.788 0.400 1 434 81 43 LEU CA C 53.374 0.400 1 435 81 43 LEU CB C 39.625 0.400 1 436 81 43 LEU CD1 C 24.001 0.400 1 437 81 43 LEU CD2 C 19.001 0.400 1 438 81 43 LEU CG C 24.626 0.400 1 439 81 43 LEU N N 111.742 0.400 1 440 82 44 VAL H H 7.886 0.020 1 441 82 44 VAL HA H 4.700 0.020 1 442 82 44 VAL HB H 2.180 0.020 1 443 82 44 VAL HG1 H 0.744 0.020 2 444 82 44 VAL HG2 H 0.744 0.020 2 445 82 44 VAL C C 172.875 0.400 1 446 82 44 VAL CA C 59.624 0.400 1 447 82 44 VAL CB C 31.501 0.400 1 448 82 44 VAL CG1 C 19.001 0.400 1 449 82 44 VAL CG2 C 19.001 0.400 1 450 82 44 VAL N N 113.604 0.400 1 451 83 45 LYS H H 8.361 0.020 1 452 83 45 LYS HA H 4.251 0.020 1 453 83 45 LYS HB2 H 1.395 0.020 2 454 83 45 LYS HB3 H 1.395 0.020 2 455 83 45 LYS HD2 H 1.480 0.020 2 456 83 45 LYS HD3 H 1.480 0.020 2 457 83 45 LYS HG2 H 1.133 0.020 2 458 83 45 LYS HG3 H 1.133 0.020 2 459 83 45 LYS C C 171.053 0.400 1 460 83 45 LYS CA C 52.749 0.400 1 461 83 45 LYS CB C 33.375 0.400 1 462 83 45 LYS CD C 27.751 0.400 1 463 83 45 LYS CE C 40.250 0.400 1 464 83 45 LYS CG C 23.376 0.400 1 465 83 45 LYS N N 123.860 0.400 1 466 84 46 LYS H H 7.243 0.020 1 467 84 46 LYS HA H 2.175 0.020 1 468 84 46 LYS HB2 H 0.897 0.020 2 469 84 46 LYS HB3 H 0.897 0.020 2 470 84 46 LYS HD2 H 0.134 0.020 2 471 84 46 LYS HD3 H 0.134 0.020 2 472 84 46 LYS HE2 H 1.397 0.020 2 473 84 46 LYS HE3 H 1.397 0.020 2 474 84 46 LYS HG2 H 0.386 0.020 2 475 84 46 LYS HG3 H 0.386 0.020 2 476 84 46 LYS C C 172.123 0.400 1 477 84 46 LYS CA C 52.749 0.400 1 478 84 46 LYS CB C 29.626 0.400 1 479 84 46 LYS CD C 29.626 0.400 1 480 84 46 LYS CG C 22.126 0.400 1 481 84 46 LYS N N 128.615 0.400 1 482 85 47 PRO HA H 4.470 0.020 1 483 85 47 PRO HB2 H 2.041 0.020 2 484 85 47 PRO HB3 H 1.947 0.020 2 485 85 47 PRO C C 173.754 0.400 1 486 85 47 PRO CA C 60.874 0.400 1 487 85 47 PRO CB C 30.876 0.400 1 488 85 47 PRO CD C 48.374 0.400 1 489 85 47 PRO CG C 24.626 0.400 1 490 86 48 THR H H 8.306 0.020 1 491 86 48 THR HA H 4.287 0.020 1 492 86 48 THR HB H 4.079 0.020 1 493 86 48 THR HG2 H 0.977 0.020 1 494 86 48 THR C C 173.070 0.400 1 495 86 48 THR CA C 57.749 0.400 1 496 86 48 THR CB C 67.748 0.400 1 497 86 48 THR CG2 C 19.001 0.400 1 498 86 48 THR N N 109.564 0.400 1 499 87 49 GLY H H 8.317 0.020 1 500 87 49 GLY HA2 H 3.851 0.020 2 501 87 49 GLY HA3 H 3.678 0.020 2 502 87 49 GLY C C 169.693 0.400 1 503 87 49 GLY CA C 42.125 0.400 1 504 87 49 GLY N N 109.071 0.400 1 505 88 50 ASN H H 8.301 0.020 1 506 88 50 ASN HA H 4.780 0.020 1 507 88 50 ASN HB2 H 2.584 0.020 2 508 88 50 ASN HB3 H 2.458 0.020 2 509 88 50 ASN HD21 H 7.568 0.020 2 510 88 50 ASN HD22 H 6.925 0.020 2 511 88 50 ASN C C 171.370 0.400 1 512 88 50 ASN CA C 47.749 0.400 1 513 88 50 ASN CB C 37.125 0.400 1 514 88 50 ASN N N 115.631 0.400 1 515 88 50 ASN ND2 N 113.939 0.400 1 516 89 51 PRO HA H 4.782 0.020 1 517 89 51 PRO HB2 H 2.171 0.020 2 518 89 51 PRO HB3 H 1.946 0.020 2 519 89 51 PRO C C 173.656 0.400 1 520 89 51 PRO CA C 59.624 0.400 1 521 89 51 PRO CB C 31.501 0.400 1 522 89 51 PRO CD C 47.749 0.400 1 523 89 51 PRO CG C 25.251 0.400 1 524 90 52 GLN H H 9.076 0.020 1 525 90 52 GLN HA H 4.469 0.020 1 526 90 52 GLN HB2 H 1.834 0.020 2 527 90 52 GLN HB3 H 1.834 0.020 2 528 90 52 GLN HE21 H 7.709 0.020 2 529 90 52 GLN HE22 H 6.882 0.020 2 530 90 52 GLN HG2 H 2.250 0.020 2 531 90 52 GLN HG3 H 2.099 0.020 2 532 90 52 GLN C C 172.386 0.400 1 533 90 52 GLN CA C 50.874 0.400 1 534 90 52 GLN CB C 26.501 0.400 1 535 90 52 GLN CG C 31.501 0.400 1 536 90 52 GLN N N 126.827 0.400 1 537 90 52 GLN NE2 N 113.103 0.400 1 538 91 53 PRO HA H 4.384 0.020 1 539 91 53 PRO HB2 H 3.019 0.020 2 540 91 53 PRO HB3 H 3.019 0.020 2 541 91 53 PRO C C 174.274 0.400 1 542 91 53 PRO CB C 28.113 0.400 1 543 92 54 LYS H H 8.401 0.020 1 544 92 54 LYS HA H 3.984 0.020 1 545 92 54 LYS HB2 H 1.759 0.020 2 546 92 54 LYS HB3 H 1.759 0.020 2 547 92 54 LYS HD2 H 1.589 0.020 2 548 92 54 LYS HD3 H 1.589 0.020 2 549 92 54 LYS HE2 H 2.824 0.020 2 550 92 54 LYS HE3 H 2.824 0.020 2 551 92 54 LYS HG2 H 1.298 0.020 2 552 92 54 LYS HG3 H 1.298 0.020 2 553 92 54 LYS C C 173.516 0.400 1 554 92 54 LYS CA C 55.249 0.400 1 555 92 54 LYS CB C 30.876 0.400 1 556 92 54 LYS CG C 22.751 0.400 1 557 92 54 LYS N N 124.538 0.400 1 558 93 55 ASN H H 8.183 0.020 1 559 93 55 ASN HA H 4.716 0.020 1 560 93 55 ASN HB2 H 2.423 0.020 2 561 93 55 ASN HB3 H 2.102 0.020 2 562 93 55 ASN HD21 H 6.794 0.020 2 563 93 55 ASN HD22 H 7.204 0.020 2 564 93 55 ASN CA C 48.999 0.400 1 565 93 55 ASN CB C 35.875 0.400 1 566 93 55 ASN N N 118.677 0.400 1 567 93 55 ASN ND2 N 112.402 0.400 1 568 94 56 TRP H H 8.007 0.020 1 569 94 56 TRP HA H 3.827 0.020 1 570 94 56 TRP HB2 H 3.223 0.020 2 571 94 56 TRP HB3 H 2.689 0.020 2 572 94 56 TRP HD1 H 6.867 0.020 1 573 94 56 TRP HE1 H 10.914 0.020 1 574 94 56 TRP HE3 H 7.042 0.020 1 575 94 56 TRP HH2 H 6.549 0.020 1 576 94 56 TRP HZ2 H 6.588 0.020 1 577 94 56 TRP C C 173.760 0.400 1 578 94 56 TRP CA C 59.624 0.400 1 579 94 56 TRP CB C 27.126 0.400 1 580 94 56 TRP N N 122.195 0.400 1 581 94 56 TRP NE1 N 128.870 0.400 1 582 95 57 ASN H H 7.563 0.020 1 583 95 57 ASN HA H 3.735 0.020 1 584 95 57 ASN HB2 H 1.828 0.020 2 585 95 57 ASN HB3 H 1.052 0.020 2 586 95 57 ASN HD21 H 6.433 0.020 2 587 95 57 ASN HD22 H 7.411 0.020 2 588 95 57 ASN C C 171.952 0.400 1 589 95 57 ASN CA C 51.499 0.400 1 590 95 57 ASN CB C 35.250 0.400 1 591 95 57 ASN N N 129.659 0.400 1 592 95 57 ASN ND2 N 112.571 0.400 1 593 96 58 LYS H H 8.110 0.020 1 594 96 58 LYS HA H 4.035 0.020 1 595 96 58 LYS HB2 H 1.727 0.020 2 596 96 58 LYS HB3 H 1.727 0.020 2 597 96 58 LYS HD2 H 1.524 0.020 2 598 96 58 LYS HD3 H 1.524 0.020 2 599 96 58 LYS HG2 H 1.328 0.020 2 600 96 58 LYS HG3 H 1.328 0.020 2 601 96 58 LYS C C 174.530 0.400 1 602 96 58 LYS CA C 56.499 0.400 1 603 96 58 LYS CB C 29.626 0.400 1 604 96 58 LYS CD C 28.376 0.400 1 605 96 58 LYS CE C 40.250 0.400 1 606 96 58 LYS CG C 22.126 0.400 1 607 96 58 LYS N N 123.913 0.400 1 608 97 59 ASP H H 7.903 0.020 1 609 97 59 ASP HA H 4.393 0.020 1 610 97 59 ASP HB2 H 2.450 0.020 2 611 97 59 ASP HB3 H 2.048 0.020 2 612 97 59 ASP C C 173.724 0.400 1 613 97 59 ASP CA C 52.124 0.400 1 614 97 59 ASP CB C 38.375 0.400 1 615 97 59 ASP N N 118.773 0.400 1 616 98 60 GLY H H 7.819 0.020 1 617 98 60 GLY HA2 H 3.917 0.020 2 618 98 60 GLY HA3 H 3.917 0.020 2 619 98 60 GLY C C 168.652 0.400 1 620 98 60 GLY CA C 41.500 0.400 1 621 98 60 GLY N N 108.742 0.400 1 622 99 61 TYR H H 8.105 0.020 1 623 99 61 TYR HA H 3.927 0.020 1 624 99 61 TYR HB2 H 2.971 0.020 2 625 99 61 TYR HB3 H 2.854 0.020 2 626 99 61 TYR HD1 H 5.160 0.020 1 627 99 61 TYR HD2 H 5.160 0.020 1 628 99 61 TYR HE1 H 5.000 0.020 1 629 99 61 TYR HE2 H 5.000 0.020 1 630 99 61 TYR HH H 12.059 0.020 1 631 99 61 TYR C C 172.831 0.400 1 632 99 61 TYR CA C 57.124 0.400 1 633 99 61 TYR CB C 37.125 0.400 1 634 99 61 TYR N N 113.836 0.400 1 635 100 62 LEU H H 7.352 0.020 1 636 100 62 LEU HA H 4.343 0.020 1 637 100 62 LEU HB2 H 1.267 0.020 2 638 100 62 LEU HB3 H 0.964 0.020 2 639 100 62 LEU HD1 H 0.621 0.020 2 640 100 62 LEU HD2 H 0.621 0.020 2 641 100 62 LEU HG H 0.744 0.020 1 642 100 62 LEU C C 173.430 0.400 1 643 100 62 LEU CA C 50.874 0.400 1 644 100 62 LEU CB C 44.000 0.400 1 645 100 62 LEU CD1 C 24.626 0.400 1 646 100 62 LEU CD2 C 24.626 0.400 1 647 100 62 LEU CG C 20.251 0.400 1 648 100 62 LEU N N 117.112 0.400 1 649 101 63 LYS H H 8.626 0.020 1 650 101 63 LYS HA H 3.986 0.020 1 651 101 63 LYS HB2 H 1.636 0.020 2 652 101 63 LYS HB3 H 1.636 0.020 2 653 101 63 LYS HD2 H 1.267 0.020 2 654 101 63 LYS HD3 H 1.267 0.020 2 655 101 63 LYS HE2 H 2.741 0.020 2 656 101 63 LYS HE3 H 2.741 0.020 2 657 101 63 LYS HG2 H 0.783 0.020 2 658 101 63 LYS HG3 H 0.783 0.020 2 659 101 63 LYS C C 173.851 0.400 1 660 101 63 LYS CA C 55.249 0.400 1 661 101 63 LYS CB C 29.626 0.400 1 662 101 63 LYS N N 129.991 0.400 1 663 102 64 LYS H H 7.059 0.020 1 664 102 64 LYS HA H 4.138 0.020 1 665 102 64 LYS HB2 H 1.512 0.020 2 666 102 64 LYS HB3 H 1.512 0.020 2 667 102 64 LYS HD2 H 1.013 0.020 2 668 102 64 LYS HD3 H 0.971 0.020 2 669 102 64 LYS HE2 H 2.741 0.020 2 670 102 64 LYS HE3 H 2.741 0.020 2 671 102 64 LYS HG2 H 0.778 0.020 2 672 102 64 LYS HG3 H 0.743 0.020 2 673 102 64 LYS C C 171.120 0.400 1 674 102 64 LYS CA C 52.749 0.400 1 675 102 64 LYS CB C 32.750 0.400 1 676 102 64 LYS CE C 39.625 0.400 1 677 102 64 LYS CG C 21.501 0.400 1 678 102 64 LYS N N 113.255 0.400 1 679 103 65 LEU H H 8.883 0.020 1 680 103 65 LEU HA H 4.475 0.020 1 681 103 65 LEU HB2 H 1.498 0.020 2 682 103 65 LEU HB3 H 1.193 0.020 2 683 103 65 LEU HD1 H 0.743 0.020 2 684 103 65 LEU HD2 H 0.610 0.020 2 685 103 65 LEU HG H 1.378 0.020 1 686 103 65 LEU C C 171.487 0.400 1 687 103 65 LEU CA C 48.999 0.400 1 688 103 65 LEU CB C 39.625 0.400 1 689 103 65 LEU CD1 C 21.501 0.400 1 690 103 65 LEU CD2 C 21.501 0.400 1 691 103 65 LEU CG C 24.626 0.400 1 692 103 65 LEU N N 126.355 0.400 1 693 104 66 PRO HA H 4.449 0.020 1 694 104 66 PRO HB2 H 2.073 0.020 2 695 104 66 PRO HB3 H 2.073 0.020 2 696 104 66 PRO HD2 H 3.345 0.020 2 697 104 66 PRO HD3 H 3.345 0.020 2 698 104 66 PRO C C 173.363 0.400 1 699 104 66 PRO CA C 60.249 0.400 1 700 104 66 PRO CB C 29.626 0.400 1 701 104 66 PRO CD C 48.374 0.400 1 702 104 66 PRO CG C 25.251 0.400 1 703 105 67 VAL H H 7.682 0.020 1 704 105 67 VAL HA H 4.121 0.020 1 705 105 67 VAL HB H 1.493 0.020 1 706 105 67 VAL HG1 H 0.074 0.020 2 707 105 67 VAL HG2 H 0.663 0.020 2 708 105 67 VAL C C 171.667 0.400 1 709 105 67 VAL CA C 58.374 0.400 1 710 105 67 VAL CB C 30.251 0.400 1 711 105 67 VAL CG1 C 19.001 0.400 1 712 105 67 VAL CG2 C 19.001 0.400 1 713 105 67 VAL N N 114.671 0.400 1 714 106 68 ASP H H 8.216 0.020 1 715 106 68 ASP HA H 4.474 0.020 1 716 106 68 ASP HB2 H 2.805 0.020 2 717 106 68 ASP HB3 H 2.805 0.020 2 718 106 68 ASP C C 172.452 0.400 1 719 106 68 ASP CA C 50.249 0.400 1 720 106 68 ASP CB C 37.750 0.400 1 721 106 68 ASP N N 123.825 0.400 1 722 107 69 PRO HA H 3.920 0.020 1 723 107 69 PRO HB2 H 1.742 0.020 2 724 107 69 PRO HB3 H 1.742 0.020 2 725 107 69 PRO HD2 H 3.165 0.020 2 726 107 69 PRO HD3 H 3.165 0.020 2 727 107 69 PRO CA C 62.123 0.400 1 728 107 69 PRO CB C 27.751 0.400 1 729 107 69 PRO CD C 48.374 0.400 1 730 107 69 PRO CG C 24.001 0.400 1 731 108 70 TRP H H 8.156 0.020 1 732 108 70 TRP HA H 4.274 0.020 1 733 108 70 TRP HB2 H 3.155 0.020 2 734 108 70 TRP HB3 H 3.155 0.020 2 735 108 70 TRP HD1 H 7.184 0.020 1 736 108 70 TRP HE1 H 10.355 0.020 1 737 108 70 TRP HE3 H 7.133 0.020 1 738 108 70 TRP HH2 H 6.800 0.020 1 739 108 70 TRP HZ2 H 7.269 0.020 1 740 108 70 TRP HZ3 H 6.895 0.020 1 741 108 70 TRP CA C 57.124 0.400 1 742 108 70 TRP CB C 25.251 0.400 1 743 108 70 TRP N N 118.137 0.400 1 744 108 70 TRP NE1 N 130.464 0.400 1 745 109 71 GLY H H 8.209 0.020 1 746 109 71 GLY HA2 H 4.030 0.020 2 747 109 71 GLY HA3 H 3.303 0.020 2 748 109 71 GLY CA C 42.750 0.400 1 749 109 71 GLY N N 107.495 0.400 1 750 110 72 ASN H H 8.116 0.020 1 751 110 72 ASN HA H 5.103 0.020 1 752 110 72 ASN HB2 H 2.503 0.020 2 753 110 72 ASN HB3 H 2.279 0.020 2 754 110 72 ASN HD21 H 6.930 0.020 2 755 110 72 ASN HD22 H 9.559 0.020 2 756 110 72 ASN CA C 48.374 0.400 1 757 110 72 ASN CB C 36.500 0.400 1 758 110 72 ASN N N 120.108 0.400 1 759 110 72 ASN ND2 N 120.093 0.400 1 760 111 73 PRO HA H 4.397 0.020 1 761 111 73 PRO HB2 H 2.194 0.020 2 762 111 73 PRO HB3 H 1.554 0.020 2 763 111 73 PRO HD2 H 3.752 0.020 2 764 111 73 PRO HD3 H 3.407 0.020 2 765 111 73 PRO C C 176.229 0.400 1 766 111 73 PRO CA C 60.249 0.400 1 767 111 73 PRO CB C 29.001 0.400 1 768 111 73 PRO CD C 47.749 0.400 1 769 111 73 PRO CG C 24.626 0.400 1 770 112 74 TYR H H 8.893 0.020 1 771 112 74 TYR HA H 4.064 0.020 1 772 112 74 TYR HB2 H 2.462 0.020 2 773 112 74 TYR HB3 H 2.311 0.020 2 774 112 74 TYR HD1 H 6.582 0.020 1 775 112 74 TYR HD2 H 6.582 0.020 1 776 112 74 TYR HE1 H 6.550 0.020 1 777 112 74 TYR HE2 H 6.550 0.020 1 778 112 74 TYR HH H 11.656 0.020 1 779 112 74 TYR C C 171.951 0.400 1 780 112 74 TYR CA C 60.249 0.400 1 781 112 74 TYR CB C 36.500 0.400 1 782 112 74 TYR N N 124.595 0.400 1 783 113 75 GLN H H 9.127 0.020 1 784 113 75 GLN HA H 4.019 0.020 1 785 113 75 GLN HB2 H 2.467 0.020 2 786 113 75 GLN HB3 H 2.467 0.020 2 787 113 75 GLN HE21 H 6.946 0.020 2 788 113 75 GLN HE22 H 7.136 0.020 2 789 113 75 GLN HG2 H 1.876 0.020 2 790 113 75 GLN HG3 H 1.598 0.020 2 791 113 75 GLN C C 171.436 0.400 1 792 113 75 GLN CA C 50.874 0.400 1 793 113 75 GLN CB C 29.469 0.400 1 794 113 75 GLN CG C 31.501 0.400 1 795 113 75 GLN N N 120.777 0.400 1 796 113 75 GLN NE2 N 115.990 0.400 1 797 114 76 TYR H H 7.906 0.020 1 798 114 76 TYR HA H 5.586 0.020 1 799 114 76 TYR HB2 H 2.538 0.020 2 800 114 76 TYR HB3 H 2.538 0.020 2 801 114 76 TYR HD1 H 6.842 0.020 1 802 114 76 TYR HD2 H 6.842 0.020 1 803 114 76 TYR HE1 H 7.037 0.020 1 804 114 76 TYR HE2 H 7.037 0.020 1 805 114 76 TYR C C 171.343 0.400 1 806 114 76 TYR CA C 53.999 0.400 1 807 114 76 TYR CB C 40.250 0.400 1 808 114 76 TYR N N 120.757 0.400 1 809 115 77 LEU H H 8.261 0.020 1 810 115 77 LEU HA H 4.280 0.020 1 811 115 77 LEU HB2 H 1.576 0.020 2 812 115 77 LEU HB3 H 1.329 0.020 2 813 115 77 LEU HD1 H 0.864 0.020 2 814 115 77 LEU HD2 H 0.864 0.020 2 815 115 77 LEU HG H 1.429 0.020 1 816 115 77 LEU C C 170.921 0.400 1 817 115 77 LEU CA C 51.499 0.400 1 818 115 77 LEU CB C 44.625 0.400 1 819 115 77 LEU CD1 C 23.376 0.400 1 820 115 77 LEU CD2 C 23.376 0.400 1 821 115 77 LEU CG C 20.876 0.400 1 822 115 77 LEU N N 130.662 0.400 1 823 116 78 ALA H H 7.973 0.020 1 824 116 78 ALA HA H 4.292 0.020 1 825 116 78 ALA HB H 1.092 0.020 1 826 116 78 ALA C C 172.093 0.400 1 827 116 78 ALA CA C 47.749 0.400 1 828 116 78 ALA CB C 19.626 0.400 1 829 116 78 ALA N N 125.564 0.400 1 830 117 79 PRO HA H 4.698 0.020 1 831 117 79 PRO HB2 H 2.350 0.020 2 832 117 79 PRO HB3 H 1.906 0.020 2 833 117 79 PRO HD2 H 3.648 0.020 2 834 117 79 PRO HD3 H 3.648 0.020 2 835 117 79 PRO C C 173.994 0.400 1 836 117 79 PRO CA C 60.249 0.400 1 837 117 79 PRO CB C 31.501 0.400 1 838 117 79 PRO CD C 47.124 0.400 1 839 117 79 PRO CG C 22.751 0.400 1 840 118 80 GLY H H 7.096 0.020 1 841 118 80 GLY HA2 H 3.797 0.020 2 842 118 80 GLY HA3 H 3.517 0.020 2 843 118 80 GLY C C 171.404 0.400 1 844 118 80 GLY CA C 41.500 0.400 1 845 118 80 GLY N N 108.306 0.400 1 846 119 81 THR H H 9.810 0.020 1 847 119 81 THR HA H 4.091 0.020 1 848 119 81 THR HB H 3.852 0.020 1 849 119 81 THR HG2 H 0.936 0.020 1 850 119 81 THR C C 174.242 0.400 1 851 119 81 THR CA C 60.874 0.400 1 852 119 81 THR CB C 66.498 0.400 1 853 119 81 THR CG2 C 19.626 0.400 1 854 119 81 THR N N 112.813 0.400 1 855 120 82 LYS H H 8.964 0.020 1 856 120 82 LYS HA H 4.150 0.020 1 857 120 82 LYS HB2 H 1.555 0.020 2 858 120 82 LYS HB3 H 1.305 0.020 2 859 120 82 LYS HD2 H 0.711 0.020 2 860 120 82 LYS HD3 H 0.711 0.020 2 861 120 82 LYS HG2 H 0.587 0.020 2 862 120 82 LYS HG3 H 0.587 0.020 2 863 120 82 LYS C C 172.886 0.400 1 864 120 82 LYS CA C 53.999 0.400 1 865 120 82 LYS CB C 30.876 0.400 1 866 120 82 LYS N N 123.569 0.400 1 867 121 83 GLY H H 7.125 0.020 1 868 121 83 GLY HA2 H 3.814 0.020 2 869 121 83 GLY HA3 H 3.814 0.020 2 870 121 83 GLY C C 167.671 0.400 1 871 121 83 GLY CA C 42.125 0.400 1 872 121 83 GLY N N 107.253 0.400 1 873 122 84 PRO HA H 4.077 0.020 1 874 122 84 PRO HB2 H 2.475 0.020 2 875 122 84 PRO HB3 H 1.812 0.020 2 876 122 84 PRO HD2 H 3.412 0.020 2 877 122 84 PRO HD3 H 3.339 0.020 2 878 122 84 PRO HG2 H 1.958 0.020 2 879 122 84 PRO HG3 H 1.958 0.020 2 880 122 84 PRO C C 175.199 0.400 1 881 122 84 PRO CA C 63.373 0.400 1 882 122 84 PRO CB C 30.251 0.400 1 883 122 84 PRO CD C 45.875 0.400 1 884 123 85 PHE H H 6.652 0.020 1 885 123 85 PHE HA H 4.744 0.020 1 886 123 85 PHE HB2 H 2.610 0.020 2 887 123 85 PHE HB3 H 2.397 0.020 2 888 123 85 PHE HD1 H 5.964 0.020 1 889 123 85 PHE HD2 H 5.964 0.020 1 890 123 85 PHE HE1 H 6.866 0.020 1 891 123 85 PHE HE2 H 6.866 0.020 1 892 123 85 PHE HZ H 7.101 0.020 1 893 123 85 PHE C C 170.340 0.400 1 894 123 85 PHE CA C 53.999 0.400 1 895 123 85 PHE CB C 39.000 0.400 1 896 123 85 PHE N N 108.468 0.400 1 897 124 86 ASP H H 9.268 0.020 1 898 124 86 ASP HA H 5.108 0.020 1 899 124 86 ASP HB2 H 2.741 0.020 2 900 124 86 ASP HB3 H 2.647 0.020 2 901 124 86 ASP C C 171.180 0.400 1 902 124 86 ASP CA C 50.249 0.400 1 903 124 86 ASP CB C 40.250 0.400 1 904 124 86 ASP N N 121.741 0.400 1 905 125 87 LEU H H 8.018 0.020 1 906 125 87 LEU HA H 5.809 0.020 1 907 125 87 LEU HB2 H 2.473 0.020 2 908 125 87 LEU HB3 H 2.473 0.020 2 909 125 87 LEU HD1 H 0.911 0.020 2 910 125 87 LEU HD2 H 0.617 0.020 2 911 125 87 LEU HG H 1.501 0.020 1 912 125 87 LEU C C 171.350 0.400 1 913 125 87 LEU CA C 50.874 0.400 1 914 125 87 LEU CB C 44.318 0.400 1 915 125 87 LEU CD1 C 21.501 0.400 1 916 125 87 LEU CD2 C 21.501 0.400 1 917 125 87 LEU N N 123.629 0.400 1 918 126 88 TYR H H 8.912 0.020 1 919 126 88 TYR HA H 5.630 0.020 1 920 126 88 TYR HB2 H 3.085 0.020 2 921 126 88 TYR HB3 H 3.085 0.020 2 922 126 88 TYR HD1 H 6.550 0.020 1 923 126 88 TYR HD2 H 6.550 0.020 1 924 126 88 TYR HE1 H 6.582 0.020 1 925 126 88 TYR HE2 H 6.582 0.020 1 926 126 88 TYR C C 171.410 0.400 1 927 126 88 TYR CA C 52.749 0.400 1 928 126 88 TYR CB C 37.750 0.400 1 929 126 88 TYR N N 119.697 0.400 1 930 127 89 SER H H 9.319 0.020 1 931 127 89 SER HA H 5.429 0.020 1 932 127 89 SER HB2 H 3.660 0.020 2 933 127 89 SER HB3 H 3.660 0.020 2 934 127 89 SER CA C 52.124 0.400 1 935 127 89 SER CB C 62.748 0.400 1 936 127 89 SER N N 112.637 0.400 1 937 128 90 LEU H H 8.759 0.020 1 938 128 90 LEU HA H 4.186 0.020 1 939 128 90 LEU HB2 H 1.862 0.020 2 940 128 90 LEU HB3 H 1.862 0.020 2 941 128 90 LEU HD1 H 0.493 0.020 2 942 128 90 LEU HD2 H 0.650 0.020 2 943 128 90 LEU HG H 1.377 0.020 1 944 128 90 LEU C C 175.121 0.400 1 945 128 90 LEU CA C 52.749 0.400 1 946 128 90 LEU CB C 35.875 0.400 1 947 128 90 LEU N N 126.728 0.400 1 948 129 91 GLY H H 8.356 0.020 1 949 129 91 GLY HA2 H 3.373 0.020 2 950 129 91 GLY HA3 H 3.373 0.020 2 951 129 91 GLY C C 172.013 0.400 1 952 129 91 GLY CA C 41.500 0.400 1 953 129 91 GLY N N 108.559 0.400 1 954 130 92 ALA H H 7.047 0.020 1 955 130 92 ALA HA H 4.037 0.020 1 956 130 92 ALA HB H 0.861 0.020 1 957 130 92 ALA C C 174.890 0.400 1 958 130 92 ALA CA C 52.100 0.400 1 959 130 92 ALA CB C 16.502 0.400 1 960 130 92 ALA N N 118.393 0.400 1 961 131 93 ASP H H 7.222 0.020 1 962 131 93 ASP HA H 4.122 0.020 1 963 131 93 ASP HB2 H 2.546 0.020 2 964 131 93 ASP HB3 H 2.431 0.020 2 965 131 93 ASP C C 174.890 0.400 1 966 131 93 ASP CA C 50.249 0.400 1 967 131 93 ASP CB C 37.750 0.400 1 968 131 93 ASP N N 111.487 0.400 1 969 132 94 GLY H H 7.199 0.020 1 970 132 94 GLY HA2 H 3.951 0.020 2 971 132 94 GLY HA3 H 3.324 0.020 2 972 132 94 GLY C C 169.773 0.400 1 973 132 94 GLY CA C 44.625 0.400 1 974 132 94 GLY N N 106.932 0.400 1 975 133 95 LYS H H 7.215 0.020 1 976 133 95 LYS HA H 4.513 0.020 1 977 133 95 LYS HB2 H 1.537 0.020 2 978 133 95 LYS HB3 H 1.247 0.020 2 979 133 95 LYS HD2 H 1.867 0.020 2 980 133 95 LYS HD3 H 1.867 0.020 2 981 133 95 LYS HE2 H 2.771 0.020 2 982 133 95 LYS HE3 H 2.771 0.020 2 983 133 95 LYS HG2 H 0.647 0.020 2 984 133 95 LYS HG3 H 0.492 0.020 2 985 133 95 LYS C C 172.108 0.400 1 986 133 95 LYS CA C 51.512 0.400 1 987 133 95 LYS CB C 34.000 0.400 1 988 133 95 LYS N N 115.749 0.400 1 989 134 96 GLU H H 9.230 0.020 1 990 134 96 GLU HA H 4.352 0.020 1 991 134 96 GLU HB2 H 1.781 0.020 2 992 134 96 GLU HB3 H 1.781 0.020 2 993 134 96 GLU HG2 H 2.138 0.020 2 994 134 96 GLU HG3 H 2.138 0.020 2 995 134 96 GLU C C 175.219 0.400 1 996 134 96 GLU CA C 55.874 0.400 1 997 134 96 GLU CB C 27.126 0.400 1 998 134 96 GLU CG C 34.000 0.400 1 999 134 96 GLU N N 128.571 0.400 1 1000 135 97 GLY H H 10.677 0.020 1 1001 135 97 GLY HA2 H 4.037 0.020 2 1002 135 97 GLY HA3 H 3.717 0.020 2 1003 135 97 GLY C C 171.567 0.400 1 1004 135 97 GLY CA C 41.500 0.400 1 1005 135 97 GLY N N 117.011 0.400 1 1006 136 98 GLY H H 8.442 0.020 1 1007 136 98 GLY HA2 H 4.195 0.020 2 1008 136 98 GLY HA3 H 4.195 0.020 2 1009 136 98 GLY C C 170.299 0.400 1 1010 136 98 GLY CA C 40.875 0.400 1 1011 136 98 GLY N N 109.494 0.400 1 1012 137 99 SER H H 8.701 0.020 1 1013 137 99 SER HA H 4.639 0.020 1 1014 137 99 SER HB2 H 3.591 0.020 2 1015 137 99 SER HB3 H 3.540 0.020 2 1016 137 99 SER C C 170.630 0.400 1 1017 137 99 SER CA C 54.624 0.400 1 1018 137 99 SER CB C 62.748 0.400 1 1019 137 99 SER N N 114.685 0.400 1 1020 138 100 ASP H H 9.117 0.020 1 1021 138 100 ASP HA H 3.965 0.020 1 1022 138 100 ASP HB2 H 2.723 0.020 2 1023 138 100 ASP HB3 H 2.607 0.020 2 1024 138 100 ASP C C 175.540 0.400 1 1025 138 100 ASP CA C 54.624 0.400 1 1026 138 100 ASP CB C 36.500 0.400 1 1027 138 100 ASP N N 120.777 0.400 1 1028 139 101 ASN H H 8.667 0.020 1 1029 139 101 ASN HA H 4.333 0.020 1 1030 139 101 ASN HB2 H 2.660 0.020 2 1031 139 101 ASN HB3 H 2.660 0.020 2 1032 139 101 ASN HD21 H 7.558 0.020 2 1033 139 101 ASN HD22 H 6.837 0.020 2 1034 139 101 ASN CA C 53.999 0.400 1 1035 139 101 ASN CB C 34.625 0.400 1 1036 139 101 ASN N N 121.930 0.400 1 1037 139 101 ASN ND2 N 112.253 0.400 1 1038 140 102 ASP H H 7.714 0.020 1 1039 140 102 ASP HA H 4.037 0.020 1 1040 140 102 ASP HB2 H 2.860 0.020 2 1041 140 102 ASP HB3 H 2.706 0.020 2 1042 140 102 ASP C C 172.807 0.400 1 1043 140 102 ASP CA C 53.374 0.400 1 1044 140 102 ASP CB C 37.125 0.400 1 1045 140 102 ASP N N 118.011 0.400 1 1046 141 103 ALA H H 7.060 0.020 1 1047 141 103 ALA HA H 3.353 0.020 1 1048 141 103 ALA HB H 1.169 0.020 1 1049 141 103 ALA C C 172.233 0.400 1 1050 141 103 ALA CA C 49.624 0.400 1 1051 141 103 ALA CB C 16.502 0.400 1 1052 141 103 ALA N N 125.777 0.400 1 1053 142 104 ASP H H 7.973 0.020 1 1054 142 104 ASP HA H 4.420 0.020 1 1055 142 104 ASP HB2 H 2.646 0.020 2 1056 142 104 ASP HB3 H 2.293 0.020 2 1057 142 104 ASP C C 174.188 0.400 1 1058 142 104 ASP CA C 52.124 0.400 1 1059 142 104 ASP CB C 37.125 0.400 1 1060 142 104 ASP N N 122.965 0.400 1 1061 143 105 ILE H H 8.534 0.020 1 1062 143 105 ILE HA H 4.060 0.020 1 1063 143 105 ILE HB H 1.754 0.020 1 1064 143 105 ILE HD1 H 0.756 0.020 1 1065 143 105 ILE HG12 H 1.591 0.020 2 1066 143 105 ILE HG13 H 1.591 0.020 2 1067 143 105 ILE HG2 H 1.132 0.020 1 1068 143 105 ILE C C 173.235 0.400 1 1069 143 105 ILE CA C 58.374 0.400 1 1070 143 105 ILE CB C 39.123 0.400 1 1071 143 105 ILE CD1 C 12.127 0.400 1 1072 143 105 ILE CG2 C 14.002 0.400 1 1073 143 105 ILE N N 124.757 0.400 1 1074 144 106 GLY H H 8.288 0.020 1 1075 144 106 GLY HA2 H 4.764 0.020 2 1076 144 106 GLY HA3 H 4.764 0.020 2 1077 144 106 GLY C C 171.321 0.400 1 1078 144 106 GLY CA C 40.250 0.400 1 1079 144 106 GLY N N 110.895 0.400 1 1080 145 107 ASN H H 8.577 0.020 1 1081 145 107 ASN HA H 4.268 0.020 1 1082 145 107 ASN HB2 H 2.887 0.020 2 1083 145 107 ASN HB3 H 2.313 0.020 2 1084 145 107 ASN HD21 H 7.591 0.020 2 1085 145 107 ASN HD22 H 6.438 0.020 2 1086 145 107 ASN C C 171.757 0.400 1 1087 145 107 ASN CA C 52.124 0.400 1 1088 145 107 ASN CB C 34.625 0.400 1 1089 145 107 ASN N N 118.042 0.400 1 1090 145 107 ASN ND2 N 117.358 0.400 1 1091 146 108 TRP H H 6.822 0.020 1 1092 146 108 TRP HA H 4.513 0.020 1 1093 146 108 TRP HB2 H 3.231 0.020 2 1094 146 108 TRP HB3 H 3.080 0.020 2 1095 146 108 TRP HD1 H 6.916 0.020 1 1096 146 108 TRP HE1 H 10.119 0.020 1 1097 146 108 TRP HE3 H 7.692 0.020 1 1098 146 108 TRP HH2 H 6.230 0.020 1 1099 146 108 TRP HZ2 H 6.994 0.020 1 1100 146 108 TRP HZ3 H 6.633 0.020 1 1101 146 108 TRP C C 172.665 0.400 1 1102 146 108 TRP CA C 54.624 0.400 1 1103 146 108 TRP CB C 25.876 0.400 1 1104 146 108 TRP N N 116.756 0.400 1 1105 146 108 TRP NE1 N 132.744 0.400 1 1106 147 109 ASP H H 7.344 0.020 1 1107 147 109 ASP HA H 4.655 0.020 1 1108 147 109 ASP HB2 H 2.594 0.020 2 1109 147 109 ASP HB3 H 2.349 0.020 2 1110 147 109 ASP C C 172.193 0.400 1 1111 147 109 ASP CA C 51.499 0.400 1 1112 147 109 ASP CB C 39.000 0.400 1 1113 147 109 ASP N N 121.461 0.400 1 1114 148 110 ASN H H 7.726 0.020 1 1115 148 110 ASN HA H 4.310 0.020 1 1116 148 110 ASN HB2 H 2.580 0.020 2 1117 148 110 ASN HB3 H 2.483 0.020 2 1118 148 110 ASN HD21 H 7.440 0.020 2 1119 148 110 ASN HD22 H 6.648 0.020 2 1120 148 110 ASN C C 176.870 0.400 1 1121 148 110 ASN CA C 52.124 0.400 1 1122 148 110 ASN CB C 37.750 0.400 1 1123 148 110 ASN N N 124.030 0.400 1 1124 148 110 ASN ND2 N 112.263 0.400 1 stop_ save_