data_15347 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignments for protein NE0084 from Nitrosomonas europea: Northeast Structural Genomics Target NeT6 ; _BMRB_accession_number 15347 _BMRB_flat_file_name bmr15347.str _Entry_type original _Submission_date 2007-06-29 _Accession_date 2007-06-29 _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 Cort John R. . 2 Yee Adelinda . . 3 Arrowsmith Cheryl H. . 4 Kennedy Michael A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 411 "13C chemical shifts" 323 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-04-19 update BMRB 'add related PDB ID' 2008-09-25 update author 'Update the chemical shifts' 2007-07-25 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Chemical Shift Assignments of protein NE0084 from Nitrosomonas europea: Northeast Structural Genomics Consortium Target NeT6' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cort John R. . 2 Yee Adelinda . . 3 Arrowsmith Cheryl H. . 4 Kennedy Michael A. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NE0084 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NE0084 $NE0084 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_NE0084 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NE0084 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function thioredoxin-like stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; MGSSHHHHHHGRENLYFQGH MVASKAIFYHAGCPVCVSAE QAVANAIDPSKYTVEIVHLG TDKARIAEAEKAGVKSVPAL VIDGAAFHINFGAGIDDLK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -20 MET 2 -19 GLY 3 -18 SER 4 -17 SER 5 -16 HIS 6 -15 HIS 7 -14 HIS 8 -13 HIS 9 -12 HIS 10 -11 HIS 11 -10 GLY 12 -9 ARG 13 -8 GLU 14 -7 ASN 15 -6 LEU 16 -5 TYR 17 -4 PHE 18 -3 GLN 19 -2 GLY 20 -1 HIS 21 0 MET 22 1 VAL 23 2 ALA 24 3 SER 25 4 LYS 26 5 ALA 27 6 ILE 28 7 PHE 29 8 TYR 30 9 HIS 31 10 ALA 32 11 GLY 33 12 CYS 34 13 PRO 35 14 VAL 36 15 CYS 37 16 VAL 38 17 SER 39 18 ALA 40 19 GLU 41 20 GLN 42 21 ALA 43 22 VAL 44 23 ALA 45 24 ASN 46 25 ALA 47 26 ILE 48 27 ASP 49 28 PRO 50 29 SER 51 30 LYS 52 31 TYR 53 32 THR 54 33 VAL 55 34 GLU 56 35 ILE 57 36 VAL 58 37 HIS 59 38 LEU 60 39 GLY 61 40 THR 62 41 ASP 63 42 LYS 64 43 ALA 65 44 ARG 66 45 ILE 67 46 ALA 68 47 GLU 69 48 ALA 70 49 GLU 71 50 LYS 72 51 ALA 73 52 GLY 74 53 VAL 75 54 LYS 76 55 SER 77 56 VAL 78 57 PRO 79 58 ALA 80 59 LEU 81 60 VAL 82 61 ILE 83 62 ASP 84 63 GLY 85 64 ALA 86 65 ALA 87 66 PHE 88 67 HIS 89 68 ILE 90 69 ASN 91 70 PHE 92 71 GLY 93 72 ALA 94 73 GLY 95 74 ILE 96 75 ASP 97 76 ASP 98 77 LEU 99 78 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-27 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 2K8S "Solution Nmr Structure Of Dimeric Thioredoxin-Like Protein Ne0084 From Nitrosomonas Europea: Northeast Structural Genomics Targ" 78.79 80 100.00 100.00 1.28e-46 EMBL CAD83995 "Thioredoxin [Nitrosomonas europaea ATCC 19718]" 78.79 78 98.72 100.00 3.40e-46 REF WP_011110736 "thioredoxin [Nitrosomonas europaea]" 78.79 78 98.72 100.00 3.40e-46 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $NE0084 'Nitrosomonas europaea' 915 Bacteria . Nitrosomonas europea NE0084 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 $NE0084 'recombinant technology' . Escherichia coli . p11 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 $NE0084 1 mM '[U-100% 13C; U-100% 15N]' D2O 7 % 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' Tris 10 mM 'natural abundance' DTT 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NE0084 1 mM '[U-100% 13C; U-100% 15N]' D2O 100 % 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' Tris 10 mM 'natural abundance' DTT 10 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'biosynthetic-directed labeled 7% 13C.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NE0084 1 mM '[7% 13C; U-100% 15N]' D2O 7 % 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' Tris 10 mM 'natural abundance' DTT 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis' 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 97 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_4D_1H-C13-C13-1H_HMQC-NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 1H-C13-C13-1H HMQC-NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 300 . mM pH 7.0 0.1 pH pressure 1 . atm temperature 293 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 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '3D HCCH-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 NE0084 _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 22 VAL HA H 4.08 0.02 1 2 1 22 VAL HB H 1.99 0.02 1 3 1 22 VAL C C 175.4 0.2 1 4 1 22 VAL CA C 61.7 0.2 1 5 1 22 VAL CB C 32.9 0.2 1 6 2 23 ALA H H 8.25 0.02 1 7 2 23 ALA HA H 4.10 0.02 1 8 2 23 ALA HB H 1.15 0.02 1 9 2 23 ALA C C 177.8 0.2 1 10 2 23 ALA CA C 52.4 0.2 1 11 2 23 ALA CB C 19.2 0.2 1 12 2 23 ALA N N 128.0 0.2 1 13 3 24 SER H H 7.82 0.02 1 14 3 24 SER HA H 4.61 0.02 1 15 3 24 SER HB2 H 3.89 0.02 2 16 3 24 SER HB3 H 3.98 0.02 2 17 3 24 SER C C 173.1 0.2 1 18 3 24 SER CA C 57.8 0.2 1 19 3 24 SER CB C 64.3 0.2 1 20 3 24 SER N N 116.4 0.2 1 21 4 25 LYS H H 8.65 0.02 1 22 4 25 LYS HA H 4.91 0.02 1 23 4 25 LYS HB2 H 1.77 0.02 2 24 4 25 LYS HB3 H 1.79 0.02 2 25 4 25 LYS HD2 H 1.64 0.02 2 26 4 25 LYS HD3 H 1.66 0.02 2 27 4 25 LYS HE2 H 2.87 0.02 2 28 4 25 LYS HE3 H 2.91 0.02 2 29 4 25 LYS HG2 H 1.29 0.02 2 30 4 25 LYS HG3 H 1.47 0.02 2 31 4 25 LYS C C 175.8 0.2 1 32 4 25 LYS CA C 56.3 0.2 1 33 4 25 LYS CB C 33.9 0.2 1 34 4 25 LYS CD C 28.8 0.2 1 35 4 25 LYS CE C 42.0 0.2 1 36 4 25 LYS CG C 24.9 0.2 1 37 4 25 LYS N N 123.2 0.2 1 38 5 26 ALA H H 8.75 0.02 1 39 5 26 ALA HA H 5.00 0.02 1 40 5 26 ALA HB H 1.04 0.02 1 41 5 26 ALA C C 175.0 0.2 1 42 5 26 ALA CA C 50.2 0.2 1 43 5 26 ALA CB C 21.7 0.2 1 44 5 26 ALA N N 128.4 0.2 1 45 6 27 ILE H H 8.45 0.02 1 46 6 27 ILE HA H 4.71 0.02 1 47 6 27 ILE HB H 1.24 0.02 1 48 6 27 ILE HD1 H 0.72 0.02 1 49 6 27 ILE HG12 H 0.92 0.02 2 50 6 27 ILE HG13 H 1.38 0.02 2 51 6 27 ILE HG2 H -0.06 0.02 1 52 6 27 ILE C C 173.8 0.2 1 53 6 27 ILE CA C 60.3 0.2 1 54 6 27 ILE CB C 41.3 0.2 1 55 6 27 ILE CD1 C 13.8 0.2 1 56 6 27 ILE CG1 C 27.6 0.2 1 57 6 27 ILE CG2 C 17.3 0.2 1 58 6 27 ILE N N 120.4 0.2 1 59 7 28 PHE H H 9.25 0.02 1 60 7 28 PHE HA H 5.40 0.02 1 61 7 28 PHE HB2 H 2.39 0.02 2 62 7 28 PHE HB3 H 3.04 0.02 2 63 7 28 PHE HD1 H 6.99 0.02 3 64 7 28 PHE HE1 H 6.97 0.02 3 65 7 28 PHE HZ H 6.76 0.02 1 66 7 28 PHE C C 172.8 0.2 1 67 7 28 PHE CA C 55.5 0.2 1 68 7 28 PHE CB C 40.7 0.2 1 69 7 28 PHE CD1 C 132.2 0.2 3 70 7 28 PHE CE1 C 131.6 0.2 3 71 7 28 PHE CZ C 130.1 0.2 1 72 7 28 PHE N N 128.5 0.2 1 73 8 29 TYR H H 8.91 0.02 1 74 8 29 TYR HA H 5.26 0.02 1 75 8 29 TYR HB2 H 2.54 0.02 2 76 8 29 TYR HB3 H 2.63 0.02 2 77 8 29 TYR HD1 H 6.73 0.02 3 78 8 29 TYR HE1 H 6.54 0.02 3 79 8 29 TYR C C 174.9 0.2 1 80 8 29 TYR CA C 57.2 0.2 1 81 8 29 TYR CB C 40.9 0.2 1 82 8 29 TYR CD1 C 133.2 0.2 3 83 8 29 TYR CE1 C 117.5 0.2 3 84 8 29 TYR N N 125.9 0.2 1 85 9 30 HIS H H 9.12 0.02 1 86 9 30 HIS HA H 4.71 0.02 1 87 9 30 HIS HB2 H 2.56 0.02 2 88 9 30 HIS HB3 H 3.19 0.02 2 89 9 30 HIS HD2 H 6.73 0.02 1 90 9 30 HIS HE1 H 7.47 0.02 1 91 9 30 HIS C C 171.1 0.2 1 92 9 30 HIS CA C 54.9 0.2 1 93 9 30 HIS CB C 35.2 0.2 1 94 9 30 HIS CD2 C 116.8 0.2 1 95 9 30 HIS CE1 C 139.5 0.2 1 96 9 30 HIS N N 119.8 0.2 1 97 9 30 HIS ND1 N 250.7 0.2 1 98 9 30 HIS NE2 N 165.0 0.2 1 99 10 31 ALA H H 9.31 0.02 1 100 10 31 ALA HA H 3.90 0.02 1 101 10 31 ALA HB H 1.18 0.02 1 102 10 31 ALA C C 178.1 0.2 1 103 10 31 ALA CA C 51.6 0.2 1 104 10 31 ALA CB C 20.4 0.2 1 105 10 31 ALA N N 123.9 0.2 1 106 11 32 GLY H H 10.32 0.02 1 107 11 32 GLY HA2 H 3.76 0.02 2 108 11 32 GLY HA3 H 4.07 0.02 2 109 11 32 GLY C C 173.6 0.2 1 110 11 32 GLY CA C 46.4 0.2 1 111 11 32 GLY N N 111.0 0.2 1 112 12 33 CYS H H 7.47 0.02 1 113 12 33 CYS HA H 5.07 0.02 1 114 12 33 CYS HB2 H 2.91 0.02 2 115 12 33 CYS HB3 H 3.56 0.02 2 116 12 33 CYS CA C 58.5 0.2 1 117 12 33 CYS CB C 28.6 0.2 1 118 12 33 CYS N N 120.4 0.2 1 119 13 34 PRO HA H 4.27 0.02 1 120 13 34 PRO HB2 H 2.02 0.02 2 121 13 34 PRO HB3 H 2.48 0.02 2 122 13 34 PRO HD2 H 3.81 0.02 2 123 13 34 PRO HD3 H 4.01 0.02 2 124 13 34 PRO HG2 H 2.03 0.02 2 125 13 34 PRO HG3 H 2.24 0.02 2 126 13 34 PRO C C 179.7 0.2 1 127 13 34 PRO CA C 66.5 0.2 1 128 13 34 PRO CB C 32.2 0.2 1 129 13 34 PRO CD C 50.6 0.2 1 130 13 34 PRO CG C 28.4 0.2 1 131 14 35 VAL H H 8.32 0.02 1 132 14 35 VAL HA H 3.89 0.02 1 133 14 35 VAL HB H 2.17 0.02 1 134 14 35 VAL HG1 H 1.03 0.02 1 135 14 35 VAL HG2 H 1.26 0.02 1 136 14 35 VAL C C 179.3 0.2 1 137 14 35 VAL CA C 66.2 0.2 1 138 14 35 VAL CB C 32.8 0.2 1 139 14 35 VAL CG1 C 21.2 0.2 1 140 14 35 VAL CG2 C 22.1 0.2 1 141 14 35 VAL N N 120.6 0.2 1 142 15 36 CYS H H 8.34 0.02 1 143 15 36 CYS HA H 3.99 0.02 1 144 15 36 CYS HB2 H 3.21 0.02 2 145 15 36 CYS HB3 H 3.82 0.02 2 146 15 36 CYS C C 176.5 0.2 1 147 15 36 CYS CA C 65.3 0.2 1 148 15 36 CYS CB C 29.0 0.2 1 149 15 36 CYS N N 125.4 0.2 1 150 16 37 VAL H H 8.72 0.02 1 151 16 37 VAL HA H 3.75 0.02 1 152 16 37 VAL HB H 1.98 0.02 1 153 16 37 VAL HG1 H 0.90 0.02 1 154 16 37 VAL HG2 H 0.94 0.02 1 155 16 37 VAL C C 178.8 0.2 1 156 16 37 VAL CA C 65.9 0.2 1 157 16 37 VAL CB C 32.1 0.2 1 158 16 37 VAL CG1 C 21.0 0.2 1 159 16 37 VAL CG2 C 22.3 0.2 1 160 16 37 VAL N N 119.8 0.2 1 161 17 38 SER H H 7.80 0.02 1 162 17 38 SER HA H 4.33 0.02 1 163 17 38 SER HB2 H 4.12 0.02 2 164 17 38 SER HB3 H 4.15 0.02 2 165 17 38 SER C C 176.8 0.2 1 166 17 38 SER CA C 61.4 0.2 1 167 17 38 SER CB C 62.9 0.2 1 168 17 38 SER N N 114.2 0.2 1 169 18 39 ALA H H 7.91 0.02 1 170 18 39 ALA HA H 3.95 0.02 1 171 18 39 ALA HB H 1.68 0.02 1 172 18 39 ALA C C 178.7 0.2 1 173 18 39 ALA CA C 55.1 0.2 1 174 18 39 ALA CB C 18.8 0.2 1 175 18 39 ALA N N 121.6 0.2 1 176 19 40 GLU H H 9.06 0.02 1 177 19 40 GLU HA H 2.67 0.02 1 178 19 40 GLU HB2 H 1.83 0.02 2 179 19 40 GLU HB3 H 2.03 0.02 2 180 19 40 GLU HG2 H 1.42 0.02 2 181 19 40 GLU HG3 H 1.58 0.02 2 182 19 40 GLU C C 176.9 0.2 1 183 19 40 GLU CA C 58.7 0.2 1 184 19 40 GLU CB C 29.7 0.2 1 185 19 40 GLU CG C 34.7 0.2 1 186 19 40 GLU N N 123.7 0.2 1 187 20 41 GLN H H 7.73 0.02 1 188 20 41 GLN HA H 3.82 0.02 1 189 20 41 GLN HB2 H 2.00 0.02 2 190 20 41 GLN HB3 H 2.04 0.02 2 191 20 41 GLN HE21 H 6.77 0.02 2 192 20 41 GLN HE22 H 7.39 0.02 2 193 20 41 GLN HG2 H 2.33 0.02 2 194 20 41 GLN HG3 H 2.48 0.02 2 195 20 41 GLN C C 177.0 0.2 1 196 20 41 GLN CA C 57.8 0.2 1 197 20 41 GLN CB C 28.6 0.2 1 198 20 41 GLN CD C 179.9 0.2 1 199 20 41 GLN CG C 33.7 0.2 1 200 20 41 GLN N N 114.0 0.2 1 201 20 41 GLN NE2 N 112.0 0.2 1 202 21 42 ALA H H 7.69 0.02 1 203 21 42 ALA HA H 4.15 0.02 1 204 21 42 ALA HB H 0.89 0.02 1 205 21 42 ALA C C 176.0 0.2 1 206 21 42 ALA CA C 53.6 0.2 1 207 21 42 ALA CB C 21.7 0.2 1 208 21 42 ALA N N 116.8 0.2 1 209 22 43 VAL H H 7.14 0.02 1 210 22 43 VAL HA H 3.60 0.02 1 211 22 43 VAL HB H 1.78 0.02 1 212 22 43 VAL HG1 H 0.39 0.02 1 213 22 43 VAL HG2 H 0.04 0.02 1 214 22 43 VAL C C 176.9 0.2 1 215 22 43 VAL CA C 63.7 0.2 1 216 22 43 VAL CB C 32.3 0.2 1 217 22 43 VAL CG1 C 20.5 0.2 1 218 22 43 VAL CG2 C 20.6 0.2 1 219 22 43 VAL N N 110.2 0.2 1 220 23 44 ALA H H 7.24 0.02 1 221 23 44 ALA HA H 3.50 0.02 1 222 23 44 ALA HB H 0.56 0.02 1 223 23 44 ALA C C 179.5 0.2 1 224 23 44 ALA CA C 56.0 0.2 1 225 23 44 ALA CB C 16.0 0.2 1 226 23 44 ALA N N 119.6 0.2 1 227 24 45 ASN H H 7.56 0.02 1 228 24 45 ASN HA H 4.45 0.02 1 229 24 45 ASN HB2 H 2.74 0.02 2 230 24 45 ASN HB3 H 2.84 0.02 2 231 24 45 ASN HD21 H 6.87 0.02 2 232 24 45 ASN HD22 H 7.27 0.02 2 233 24 45 ASN C C 174.3 0.2 1 234 24 45 ASN CA C 53.5 0.2 1 235 24 45 ASN CB C 37.9 0.2 1 236 24 45 ASN CG C 176.4 0.2 1 237 24 45 ASN N N 111.1 0.2 1 238 24 45 ASN ND2 N 109.1 0.2 1 239 25 46 ALA H H 7.17 0.02 1 240 25 46 ALA HA H 4.39 0.02 1 241 25 46 ALA HB H 1.38 0.02 1 242 25 46 ALA C C 175.7 0.2 1 243 25 46 ALA CA C 51.4 0.2 1 244 25 46 ALA CB C 19.6 0.2 1 245 25 46 ALA N N 119.5 0.2 1 246 26 47 ILE H H 6.85 0.02 1 247 26 47 ILE HA H 3.94 0.02 1 248 26 47 ILE HB H 1.87 0.02 1 249 26 47 ILE HD1 H 0.42 0.02 1 250 26 47 ILE HG12 H 1.25 0.02 2 251 26 47 ILE HG13 H 1.51 0.02 2 252 26 47 ILE HG2 H 0.85 0.02 1 253 26 47 ILE C C 176.7 0.2 1 254 26 47 ILE CA C 60.0 0.2 1 255 26 47 ILE CB C 36.3 0.2 1 256 26 47 ILE CD1 C 9.6 0.2 1 257 26 47 ILE CG1 C 27.5 0.2 1 258 26 47 ILE CG2 C 18.7 0.2 1 259 26 47 ILE N N 119.3 0.2 1 260 27 48 ASP H H 9.07 0.02 1 261 27 48 ASP HA H 4.46 0.02 1 262 27 48 ASP HB2 H 2.33 0.02 2 263 27 48 ASP HB3 H 2.95 0.02 2 264 27 48 ASP CA C 52.1 0.2 1 265 27 48 ASP CB C 42.3 0.2 1 266 27 48 ASP N N 129.1 0.2 1 267 28 49 PRO HA H 5.07 0.02 1 268 28 49 PRO HB2 H 2.03 0.02 2 269 28 49 PRO HB3 H 2.33 0.02 2 270 28 49 PRO HD2 H 3.96 0.02 2 271 28 49 PRO HD3 H 4.20 0.02 2 272 28 49 PRO HG2 H 1.95 0.02 2 273 28 49 PRO HG3 H 2.06 0.02 2 274 28 49 PRO C C 177.6 0.2 1 275 28 49 PRO CA C 63.5 0.2 1 276 28 49 PRO CB C 31.7 0.2 1 277 28 49 PRO CD C 51.4 0.2 1 278 28 49 PRO CG C 26.7 0.2 1 279 29 50 SER H H 8.66 0.02 1 280 29 50 SER HA H 4.26 0.02 1 281 29 50 SER HB2 H 3.76 0.02 2 282 29 50 SER HB3 H 3.85 0.02 2 283 29 50 SER C C 174.3 0.2 1 284 29 50 SER CA C 59.8 0.2 1 285 29 50 SER CB C 63.2 0.2 1 286 29 50 SER N N 114.5 0.2 1 287 30 51 LYS H H 7.59 0.02 1 288 30 51 LYS HA H 4.10 0.02 1 289 30 51 LYS HB2 H 1.35 0.02 2 290 30 51 LYS HB3 H 1.63 0.02 2 291 30 51 LYS HD2 H 1.49 0.02 2 292 30 51 LYS HD3 H 1.60 0.02 2 293 30 51 LYS HE2 H 2.79 0.02 2 294 30 51 LYS HE3 H 2.89 0.02 2 295 30 51 LYS HG2 H 0.98 0.02 2 296 30 51 LYS HG3 H 1.14 0.02 2 297 30 51 LYS C C 175.6 0.2 1 298 30 51 LYS CA C 57.4 0.2 1 299 30 51 LYS CB C 35.8 0.2 1 300 30 51 LYS CD C 29.5 0.2 1 301 30 51 LYS CE C 42.4 0.2 1 302 30 51 LYS CG C 25.6 0.2 1 303 30 51 LYS N N 120.8 0.2 1 304 31 52 TYR H H 7.87 0.02 1 305 31 52 TYR HA H 5.25 0.02 1 306 31 52 TYR HB2 H 2.26 0.02 2 307 31 52 TYR HB3 H 2.75 0.02 2 308 31 52 TYR HD1 H 6.76 0.02 3 309 31 52 TYR HE1 H 6.74 0.02 3 310 31 52 TYR C C 175.1 0.2 1 311 31 52 TYR CA C 56.1 0.2 1 312 31 52 TYR CB C 42.9 0.2 1 313 31 52 TYR CD1 C 133.2 0.2 3 314 31 52 TYR CE1 C 118.0 0.2 3 315 31 52 TYR N N 113.9 0.2 1 316 32 53 THR H H 8.61 0.02 1 317 32 53 THR HA H 4.36 0.02 1 318 32 53 THR HB H 3.97 0.02 1 319 32 53 THR HG2 H 1.14 0.02 1 320 32 53 THR C C 174.1 0.2 1 321 32 53 THR CA C 61.0 0.2 1 322 32 53 THR CB C 69.2 0.2 1 323 32 53 THR CG2 C 22.0 0.2 1 324 32 53 THR N N 118.1 0.2 1 325 33 54 VAL H H 8.63 0.02 1 326 33 54 VAL HA H 4.50 0.02 1 327 33 54 VAL HB H 1.92 0.02 1 328 33 54 VAL HG1 H 0.59 0.02 1 329 33 54 VAL HG2 H 0.79 0.02 1 330 33 54 VAL C C 175.2 0.2 1 331 33 54 VAL CA C 61.7 0.2 1 332 33 54 VAL CB C 32.4 0.2 1 333 33 54 VAL CG1 C 21.6 0.2 1 334 33 54 VAL CG2 C 21.7 0.2 1 335 33 54 VAL N N 128.0 0.2 1 336 34 55 GLU H H 8.80 0.02 1 337 34 55 GLU HA H 4.46 0.02 1 338 34 55 GLU HB2 H 1.79 0.02 2 339 34 55 GLU HB3 H 2.00 0.02 2 340 34 55 GLU HG2 H 1.91 0.02 2 341 34 55 GLU HG3 H 2.29 0.02 2 342 34 55 GLU C C 174.0 0.2 1 343 34 55 GLU CA C 54.7 0.2 1 344 34 55 GLU CB C 31.4 0.2 1 345 34 55 GLU CG C 35.9 0.2 1 346 34 55 GLU N N 131.3 0.2 1 347 35 56 ILE H H 8.94 0.02 1 348 35 56 ILE HA H 4.71 0.02 1 349 35 56 ILE HB H 2.08 0.02 1 350 35 56 ILE HD1 H 0.64 0.02 1 351 35 56 ILE HG12 H 1.28 0.02 2 352 35 56 ILE HG13 H 1.54 0.02 2 353 35 56 ILE HG2 H 1.08 0.02 1 354 35 56 ILE C C 176.2 0.2 1 355 35 56 ILE CA C 60.6 0.2 1 356 35 56 ILE CB C 36.8 0.2 1 357 35 56 ILE CD1 C 11.4 0.2 1 358 35 56 ILE CG1 C 27.2 0.2 1 359 35 56 ILE CG2 C 18.5 0.2 1 360 35 56 ILE N N 129.3 0.2 1 361 36 57 VAL H H 9.38 0.02 1 362 36 57 VAL HA H 4.25 0.02 1 363 36 57 VAL HB H 1.83 0.02 1 364 36 57 VAL HG1 H 0.90 0.02 1 365 36 57 VAL HG2 H 0.60 0.02 1 366 36 57 VAL C C 172.4 0.2 1 367 36 57 VAL CA C 62.0 0.2 1 368 36 57 VAL CB C 34.0 0.2 1 369 36 57 VAL CG1 C 20.7 0.2 1 370 36 57 VAL CG2 C 20.6 0.2 1 371 36 57 VAL N N 130.7 0.2 1 372 37 58 HIS H H 8.96 0.02 1 373 37 58 HIS HA H 3.91 0.02 1 374 37 58 HIS HB2 H 2.65 0.02 2 375 37 58 HIS HB3 H 3.44 0.02 2 376 37 58 HIS HD2 H 7.02 0.02 1 377 37 58 HIS HE1 H 7.48 0.02 1 378 37 58 HIS C C 176.1 0.2 1 379 37 58 HIS CA C 53.9 0.2 1 380 37 58 HIS CB C 30.6 0.2 1 381 37 58 HIS CD2 C 116.6 0.2 1 382 37 58 HIS CE1 C 138.1 0.2 1 383 37 58 HIS N N 130.6 0.2 1 384 37 58 HIS ND1 N 246.3 0.2 1 385 37 58 HIS NE2 N 163.9 0.2 1 386 38 59 LEU H H 9.09 0.02 1 387 38 59 LEU HA H 4.08 0.02 1 388 38 59 LEU HB2 H 1.37 0.02 2 389 38 59 LEU HB3 H 1.44 0.02 2 390 38 59 LEU HD1 H 0.41 0.02 1 391 38 59 LEU HD2 H 0.68 0.02 1 392 38 59 LEU HG H 1.75 0.02 1 393 38 59 LEU C C 177.1 0.2 1 394 38 59 LEU CA C 55.3 0.2 1 395 38 59 LEU CB C 42.7 0.2 1 396 38 59 LEU CD1 C 25.2 0.2 1 397 38 59 LEU CD2 C 22.4 0.2 1 398 38 59 LEU CG C 26.4 0.2 1 399 38 59 LEU N N 124.9 0.2 1 400 39 60 GLY H H 9.70 0.02 1 401 39 60 GLY HA2 H 3.91 0.02 2 402 39 60 GLY HA3 H 4.08 0.02 2 403 39 60 GLY C C 175.4 0.2 1 404 39 60 GLY CA C 46.1 0.2 1 405 39 60 GLY N N 106.7 0.2 1 406 40 61 THR H H 7.36 0.02 1 407 40 61 THR HA H 4.22 0.02 1 408 40 61 THR HB H 4.03 0.02 1 409 40 61 THR HG2 H 0.72 0.02 1 410 40 61 THR C C 174.9 0.2 1 411 40 61 THR CA C 62.6 0.2 1 412 40 61 THR CB C 68.9 0.2 1 413 40 61 THR CG2 C 21.2 0.2 1 414 40 61 THR N N 112.7 0.2 1 415 41 62 ASP H H 8.44 0.02 1 416 41 62 ASP HA H 4.95 0.02 1 417 41 62 ASP HB2 H 2.46 0.02 2 418 41 62 ASP HB3 H 2.82 0.02 2 419 41 62 ASP C C 175.8 0.2 1 420 41 62 ASP CA C 52.4 0.2 1 421 41 62 ASP CB C 38.9 0.2 1 422 41 62 ASP N N 125.8 0.2 1 423 42 63 LYS H H 7.73 0.02 1 424 42 63 LYS HA H 4.06 0.02 1 425 42 63 LYS HB2 H 1.75 0.02 2 426 42 63 LYS HB3 H 1.87 0.02 2 427 42 63 LYS HD2 H 1.65 0.02 2 428 42 63 LYS HD3 H 1.71 0.02 2 429 42 63 LYS HE2 H 3.03 0.02 2 430 42 63 LYS HE3 H 3.07 0.02 2 431 42 63 LYS HG2 H 1.43 0.02 2 432 42 63 LYS HG3 H 1.54 0.02 2 433 42 63 LYS C C 179.7 0.2 1 434 42 63 LYS CA C 58.6 0.2 1 435 42 63 LYS CB C 32.3 0.2 1 436 42 63 LYS CD C 29.1 0.2 1 437 42 63 LYS CE C 42.5 0.2 1 438 42 63 LYS CG C 25.3 0.2 1 439 42 63 LYS N N 119.8 0.2 1 440 43 64 ALA H H 8.54 0.02 1 441 43 64 ALA HA H 4.18 0.02 1 442 43 64 ALA HB H 1.47 0.02 1 443 43 64 ALA C C 179.4 0.2 1 444 43 64 ALA CA C 54.4 0.2 1 445 43 64 ALA CB C 18.3 0.2 1 446 43 64 ALA N N 121.7 0.2 1 447 44 65 ARG H H 7.52 0.02 1 448 44 65 ARG HA H 4.30 0.02 1 449 44 65 ARG HB2 H 1.62 0.02 2 450 44 65 ARG HB3 H 2.22 0.02 2 451 44 65 ARG HD2 H 3.04 0.02 2 452 44 65 ARG HD3 H 3.22 0.02 2 453 44 65 ARG HE H 7.70 0.02 1 454 44 65 ARG HG2 H 1.43 0.02 2 455 44 65 ARG HG3 H 1.83 0.02 2 456 44 65 ARG C C 176.2 0.2 1 457 44 65 ARG CA C 56.3 0.2 1 458 44 65 ARG CB C 29.7 0.2 1 459 44 65 ARG CD C 43.0 0.2 1 460 44 65 ARG CG C 27.7 0.2 1 461 44 65 ARG CZ C 160.4 0.2 1 462 44 65 ARG N N 113.5 0.2 1 463 44 65 ARG NE N 82.5 0.2 1 464 45 66 ILE H H 7.78 0.02 1 465 45 66 ILE HA H 3.31 0.02 1 466 45 66 ILE HB H 1.87 0.02 1 467 45 66 ILE HD1 H 0.86 0.02 1 468 45 66 ILE HG12 H 0.73 0.02 2 469 45 66 ILE HG13 H 1.90 0.02 2 470 45 66 ILE HG2 H 0.71 0.02 1 471 45 66 ILE C C 177.2 0.2 1 472 45 66 ILE CA C 66.4 0.2 1 473 45 66 ILE CB C 37.4 0.2 1 474 45 66 ILE CD1 C 14.1 0.2 1 475 45 66 ILE CG1 C 32.1 0.2 1 476 45 66 ILE CG2 C 17.5 0.2 1 477 45 66 ILE N N 122.5 0.2 1 478 46 67 ALA H H 7.98 0.02 1 479 46 67 ALA HA H 4.26 0.02 1 480 46 67 ALA HB H 1.39 0.02 1 481 46 67 ALA C C 180.0 0.2 1 482 46 67 ALA CA C 54.9 0.2 1 483 46 67 ALA CB C 18.0 0.2 1 484 46 67 ALA N N 120.4 0.2 1 485 47 68 GLU H H 7.02 0.02 1 486 47 68 GLU HA H 3.91 0.02 1 487 47 68 GLU HB2 H 2.24 0.02 2 488 47 68 GLU HB3 H 2.33 0.02 2 489 47 68 GLU HG2 H 2.18 0.02 2 490 47 68 GLU HG3 H 2.29 0.02 2 491 47 68 GLU C C 178.6 0.2 1 492 47 68 GLU CA C 58.8 0.2 1 493 47 68 GLU CB C 30.3 0.2 1 494 47 68 GLU CG C 36.0 0.2 1 495 47 68 GLU N N 118.8 0.2 1 496 48 69 ALA H H 7.58 0.02 1 497 48 69 ALA HA H 3.50 0.02 1 498 48 69 ALA HB H 0.37 0.02 1 499 48 69 ALA C C 179.5 0.2 1 500 48 69 ALA CA C 55.3 0.2 1 501 48 69 ALA CB C 15.2 0.2 1 502 48 69 ALA N N 124.1 0.2 1 503 49 70 GLU H H 8.61 0.02 1 504 49 70 GLU HA H 4.00 0.02 1 505 49 70 GLU HB2 H 1.96 0.02 2 506 49 70 GLU HB3 H 2.05 0.02 2 507 49 70 GLU HG2 H 1.98 0.02 2 508 49 70 GLU HG3 H 2.38 0.02 2 509 49 70 GLU C C 181.0 0.2 1 510 49 70 GLU CA C 60.1 0.2 1 511 49 70 GLU CB C 30.0 0.2 1 512 49 70 GLU CG C 37.9 0.2 1 513 49 70 GLU N N 117.9 0.2 1 514 50 71 LYS H H 7.97 0.02 1 515 50 71 LYS HA H 4.03 0.02 1 516 50 71 LYS HB2 H 1.90 0.02 2 517 50 71 LYS HB3 H 1.92 0.02 2 518 50 71 LYS HD2 H 1.63 0.02 2 519 50 71 LYS HD3 H 1.65 0.02 2 520 50 71 LYS HE2 H 2.92 0.02 2 521 50 71 LYS HE3 H 2.94 0.02 2 522 50 71 LYS HG2 H 1.47 0.02 2 523 50 71 LYS HG3 H 1.57 0.02 2 524 50 71 LYS C C 177.3 0.2 1 525 50 71 LYS CA C 58.7 0.2 1 526 50 71 LYS CB C 32.2 0.2 1 527 50 71 LYS CD C 29.3 0.2 1 528 50 71 LYS CE C 42.2 0.2 1 529 50 71 LYS CG C 25.2 0.2 1 530 50 71 LYS N N 121.2 0.2 1 531 51 72 ALA H H 7.21 0.02 1 532 51 72 ALA HA H 4.39 0.02 1 533 51 72 ALA HB H 1.47 0.02 1 534 51 72 ALA C C 175.9 0.2 1 535 51 72 ALA CA C 51.9 0.2 1 536 51 72 ALA CB C 19.1 0.2 1 537 51 72 ALA N N 119.9 0.2 1 538 52 73 GLY H H 7.67 0.02 1 539 52 73 GLY HA2 H 3.62 0.02 2 540 52 73 GLY HA3 H 4.15 0.02 2 541 52 73 GLY C C 174.3 0.2 1 542 52 73 GLY CA C 44.8 0.2 1 543 52 73 GLY N N 104.1 0.2 1 544 53 74 VAL H H 7.53 0.02 1 545 53 74 VAL HA H 4.13 0.02 1 546 53 74 VAL HB H 1.31 0.02 1 547 53 74 VAL HG1 H 0.61 0.02 1 548 53 74 VAL HG2 H 0.53 0.02 1 549 53 74 VAL C C 176.5 0.2 1 550 53 74 VAL CA C 62.8 0.2 1 551 53 74 VAL CB C 30.8 0.2 1 552 53 74 VAL CG1 C 22.3 0.2 1 553 53 74 VAL CG2 C 22.9 0.2 1 554 53 74 VAL N N 120.4 0.2 1 555 54 75 LYS H H 12.46 0.02 1 556 54 75 LYS HA H 4.46 0.02 1 557 54 75 LYS HB2 H 1.49 0.02 2 558 54 75 LYS HB3 H 1.78 0.02 2 559 54 75 LYS HD2 H 1.50 0.02 2 560 54 75 LYS HD3 H 1.53 0.02 2 561 54 75 LYS HE2 H 2.82 0.02 2 562 54 75 LYS HE3 H 2.84 0.02 2 563 54 75 LYS HG2 H 1.39 0.02 2 564 54 75 LYS HG3 H 1.41 0.02 2 565 54 75 LYS C C 177.5 0.2 1 566 54 75 LYS CA C 55.2 0.2 1 567 54 75 LYS CB C 33.8 0.2 1 568 54 75 LYS CD C 28.4 0.2 1 569 54 75 LYS CE C 42.1 0.2 1 570 54 75 LYS CG C 24.2 0.2 1 571 54 75 LYS N N 129.8 0.2 1 572 55 76 SER H H 8.02 0.02 1 573 55 76 SER HA H 4.73 0.02 1 574 55 76 SER HB2 H 3.54 0.02 2 575 55 76 SER HB3 H 3.75 0.02 2 576 55 76 SER HG H 6.15 0.02 1 577 55 76 SER C C 170.7 0.2 1 578 55 76 SER CA C 57.2 0.2 1 579 55 76 SER CB C 65.4 0.2 1 580 55 76 SER N N 115.8 0.2 1 581 56 77 VAL H H 8.52 0.02 1 582 56 77 VAL HA H 4.49 0.02 1 583 56 77 VAL HB H 2.03 0.02 1 584 56 77 VAL HG1 H 0.45 0.02 1 585 56 77 VAL HG2 H 0.69 0.02 1 586 56 77 VAL CA C 56.2 0.2 1 587 56 77 VAL CB C 32.9 0.2 1 588 56 77 VAL CG1 C 22.1 0.2 1 589 56 77 VAL CG2 C 18.8 0.2 1 590 56 77 VAL N N 106.1 0.2 1 591 57 78 PRO HA H 5.13 0.02 1 592 57 78 PRO HB2 H 1.93 0.02 2 593 57 78 PRO HB3 H 2.41 0.02 2 594 57 78 PRO HD2 H 3.56 0.02 2 595 57 78 PRO HD3 H 3.80 0.02 2 596 57 78 PRO HG2 H 1.95 0.02 2 597 57 78 PRO HG3 H 2.88 0.02 2 598 57 78 PRO C C 176.4 0.2 1 599 57 78 PRO CA C 62.2 0.2 1 600 57 78 PRO CB C 36.0 0.2 1 601 57 78 PRO CD C 50.3 0.2 1 602 57 78 PRO CG C 24.1 0.2 1 603 58 79 ALA H H 8.68 0.02 1 604 58 79 ALA HA H 5.04 0.02 1 605 58 79 ALA HB H 1.33 0.02 1 606 58 79 ALA C C 174.0 0.2 1 607 58 79 ALA CA C 52.1 0.2 1 608 58 79 ALA CB C 23.6 0.2 1 609 58 79 ALA N N 122.8 0.2 1 610 59 80 LEU H H 8.93 0.02 1 611 59 80 LEU HA H 5.54 0.02 1 612 59 80 LEU HB2 H 1.51 0.02 2 613 59 80 LEU HB3 H 1.75 0.02 2 614 59 80 LEU HD1 H 0.73 0.02 1 615 59 80 LEU HD2 H 0.70 0.02 1 616 59 80 LEU HG H 1.58 0.02 1 617 59 80 LEU C C 175.3 0.2 1 618 59 80 LEU CA C 52.7 0.2 1 619 59 80 LEU CB C 46.8 0.2 1 620 59 80 LEU CD1 C 24.7 0.2 1 621 59 80 LEU CD2 C 25.7 0.2 1 622 59 80 LEU CG C 27.4 0.2 1 623 59 80 LEU N N 122.7 0.2 1 624 60 81 VAL H H 9.83 0.02 1 625 60 81 VAL HA H 5.15 0.02 1 626 60 81 VAL HB H 1.98 0.02 1 627 60 81 VAL HG1 H 0.81 0.02 1 628 60 81 VAL HG2 H 0.87 0.02 1 629 60 81 VAL C C 175.7 0.2 1 630 60 81 VAL CA C 61.6 0.2 1 631 60 81 VAL CB C 32.8 0.2 1 632 60 81 VAL CG1 C 20.5 0.2 1 633 60 81 VAL CG2 C 22.3 0.2 1 634 60 81 VAL N N 126.6 0.2 1 635 61 82 ILE H H 8.74 0.02 1 636 61 82 ILE HA H 4.21 0.02 1 637 61 82 ILE HB H 1.51 0.02 1 638 61 82 ILE HD1 H 0.16 0.02 1 639 61 82 ILE HG12 H 0.41 0.02 2 640 61 82 ILE HG13 H 1.20 0.02 2 641 61 82 ILE HG2 H 0.58 0.02 1 642 61 82 ILE C C 175.0 0.2 1 643 61 82 ILE CA C 60.3 0.2 1 644 61 82 ILE CB C 41.9 0.2 1 645 61 82 ILE CD1 C 13.1 0.2 1 646 61 82 ILE CG1 C 27.9 0.2 1 647 61 82 ILE CG2 C 17.1 0.2 1 648 61 82 ILE N N 128.0 0.2 1 649 62 83 ASP H H 9.54 0.02 1 650 62 83 ASP HA H 4.35 0.02 1 651 62 83 ASP HB2 H 2.67 0.02 2 652 62 83 ASP HB3 H 3.07 0.02 2 653 62 83 ASP C C 176.1 0.2 1 654 62 83 ASP CA C 55.2 0.2 1 655 62 83 ASP CB C 39.8 0.2 1 656 62 83 ASP N N 128.7 0.2 1 657 63 84 GLY H H 8.48 0.02 1 658 63 84 GLY HA2 H 3.50 0.02 2 659 63 84 GLY HA3 H 4.06 0.02 2 660 63 84 GLY C C 172.5 0.2 1 661 63 84 GLY CA C 45.6 0.2 1 662 63 84 GLY N N 102.4 0.2 1 663 64 85 ALA H H 7.87 0.02 1 664 64 85 ALA HA H 4.68 0.02 1 665 64 85 ALA HB H 1.25 0.02 1 666 64 85 ALA C C 173.9 0.2 1 667 64 85 ALA CA C 50.4 0.2 1 668 64 85 ALA CB C 21.6 0.2 1 669 64 85 ALA N N 123.9 0.2 1 670 65 86 ALA H H 8.02 0.02 1 671 65 86 ALA HA H 4.47 0.02 1 672 65 86 ALA HB H 0.85 0.02 1 673 65 86 ALA C C 176.8 0.2 1 674 65 86 ALA CA C 51.3 0.2 1 675 65 86 ALA CB C 20.1 0.2 1 676 65 86 ALA N N 120.6 0.2 1 677 66 87 PHE H H 9.28 0.02 1 678 66 87 PHE HA H 4.50 0.02 1 679 66 87 PHE HB2 H 2.58 0.02 2 680 66 87 PHE HB3 H 3.04 0.02 2 681 66 87 PHE HD1 H 7.00 0.02 3 682 66 87 PHE HE1 H 7.18 0.02 3 683 66 87 PHE HZ H 7.03 0.02 1 684 66 87 PHE C C 174.2 0.2 1 685 66 87 PHE CA C 57.6 0.2 1 686 66 87 PHE CB C 38.3 0.2 1 687 66 87 PHE CD1 C 131.8 0.2 3 688 66 87 PHE CE1 C 131.5 0.2 3 689 66 87 PHE CZ C 130.7 0.2 1 690 66 87 PHE N N 123.1 0.2 1 691 67 88 HIS H H 8.97 0.02 1 692 67 88 HIS HA H 4.28 0.02 1 693 67 88 HIS HB2 H 3.23 0.02 2 694 67 88 HIS HB3 H 3.43 0.02 2 695 67 88 HIS HD1 H 10.75 0.02 1 696 67 88 HIS HD2 H 7.63 0.02 1 697 67 88 HIS HE1 H 7.62 0.02 1 698 67 88 HIS C C 175.1 0.2 1 699 67 88 HIS CA C 59.8 0.2 1 700 67 88 HIS CB C 28.4 0.2 1 701 67 88 HIS CD2 C 129.3 0.2 1 702 67 88 HIS CE1 C 137.7 0.2 1 703 67 88 HIS N N 126.4 0.2 1 704 67 88 HIS ND1 N 167.3 0.2 1 705 67 88 HIS NE2 N 250.2 0.2 1 706 68 89 ILE H H 8.01 0.02 1 707 68 89 ILE HA H 5.13 0.02 1 708 68 89 ILE HB H 1.71 0.02 1 709 68 89 ILE HD1 H 0.83 0.02 1 710 68 89 ILE HG12 H 1.12 0.02 2 711 68 89 ILE HG13 H 1.75 0.02 2 712 68 89 ILE HG2 H 1.08 0.02 1 713 68 89 ILE C C 173.5 0.2 1 714 68 89 ILE CA C 59.0 0.2 1 715 68 89 ILE CB C 38.9 0.2 1 716 68 89 ILE CD1 C 13.8 0.2 1 717 68 89 ILE CG1 C 26.6 0.2 1 718 68 89 ILE CG2 C 19.9 0.2 1 719 68 89 ILE N N 124.9 0.2 1 720 69 90 ASN H H 9.19 0.02 1 721 69 90 ASN HA H 4.78 0.02 1 722 69 90 ASN HB2 H 3.07 0.02 2 723 69 90 ASN HB3 H 3.36 0.02 2 724 69 90 ASN HD21 H 7.13 0.02 2 725 69 90 ASN HD22 H 8.21 0.02 2 726 69 90 ASN CA C 54.5 0.2 1 727 69 90 ASN CB C 37.7 0.2 1 728 69 90 ASN CG C 177.5 0.2 1 729 69 90 ASN N N 119.0 0.2 1 730 69 90 ASN ND2 N 114.4 0.2 1 731 70 91 PHE HA H 4.32 0.02 1 732 70 91 PHE HB2 H 2.92 0.02 2 733 70 91 PHE HB3 H 2.98 0.02 2 734 70 91 PHE HD1 H 7.06 0.02 3 735 70 91 PHE C C 172.5 0.2 1 736 70 91 PHE CA C 60.7 0.2 1 737 70 91 PHE CB C 40.9 0.2 1 738 70 91 PHE CD1 C 131.5 0.2 3 739 71 92 GLY H H 8.71 0.02 1 740 71 92 GLY HA2 H 3.54 0.02 2 741 71 92 GLY HA3 H 4.20 0.02 2 742 71 92 GLY C C 172.1 0.2 1 743 71 92 GLY CA C 46.6 0.2 1 744 71 92 GLY N N 121.3 0.2 1 745 72 93 ALA H H 7.47 0.02 1 746 72 93 ALA HA H 4.18 0.02 1 747 72 93 ALA HB H 1.14 0.02 1 748 72 93 ALA C C 175.7 0.2 1 749 72 93 ALA CA C 51.6 0.2 1 750 72 93 ALA CB C 21.6 0.2 1 751 72 93 ALA N N 121.3 0.2 1 752 73 94 GLY H H 9.07 0.02 1 753 73 94 GLY HA2 H 3.98 0.02 2 754 73 94 GLY HA3 H 4.07 0.02 2 755 73 94 GLY C C 174.7 0.2 1 756 73 94 GLY CA C 44.7 0.2 1 757 73 94 GLY N N 109.3 0.2 1 758 74 95 ILE H H 7.76 0.02 1 759 74 95 ILE HA H 3.68 0.02 1 760 74 95 ILE HB H 1.38 0.02 1 761 74 95 ILE HD1 H 0.43 0.02 1 762 74 95 ILE HG12 H 0.96 0.02 2 763 74 95 ILE HG13 H 1.21 0.02 2 764 74 95 ILE HG2 H 0.79 0.02 1 765 74 95 ILE C C 176.8 0.2 1 766 74 95 ILE CA C 62.4 0.2 1 767 74 95 ILE CB C 37.8 0.2 1 768 74 95 ILE CD1 C 12.4 0.2 1 769 74 95 ILE CG1 C 28.4 0.2 1 770 74 95 ILE CG2 C 17.8 0.2 1 771 74 95 ILE N N 123.8 0.2 1 772 75 96 ASP H H 8.60 0.02 1 773 75 96 ASP HA H 4.20 0.02 1 774 75 96 ASP HB2 H 2.57 0.02 2 775 75 96 ASP HB3 H 2.64 0.02 2 776 75 96 ASP C C 178.7 0.2 1 777 75 96 ASP CA C 57.1 0.2 1 778 75 96 ASP CB C 39.7 0.2 1 779 75 96 ASP N N 118.8 0.2 1 780 76 97 ASP H H 7.44 0.02 1 781 76 97 ASP HA H 4.43 0.02 1 782 76 97 ASP HB2 H 2.75 0.02 2 783 76 97 ASP HB3 H 2.86 0.02 2 784 76 97 ASP C C 177.6 0.2 1 785 76 97 ASP CA C 56.2 0.2 1 786 76 97 ASP CB C 40.1 0.2 1 787 76 97 ASP N N 119.2 0.2 1 788 77 98 LEU H H 7.37 0.02 1 789 77 98 LEU HA H 4.17 0.02 1 790 77 98 LEU HB2 H 1.34 0.02 2 791 77 98 LEU HB3 H 1.74 0.02 2 792 77 98 LEU HD1 H 0.58 0.02 1 793 77 98 LEU HD2 H 0.54 0.02 1 794 77 98 LEU HG H 1.64 0.02 1 795 77 98 LEU C C 177.7 0.2 1 796 77 98 LEU CA C 55.2 0.2 1 797 77 98 LEU CB C 41.9 0.2 1 798 77 98 LEU CD1 C 26.7 0.2 1 799 77 98 LEU CD2 C 22.2 0.2 1 800 77 98 LEU CG C 26.3 0.2 1 801 77 98 LEU N N 117.7 0.2 1 802 78 99 LYS H H 7.28 0.02 1 803 78 99 LYS HA H 4.02 0.02 1 804 78 99 LYS HB2 H 1.76 0.02 2 805 78 99 LYS HB3 H 1.94 0.02 2 806 78 99 LYS HD2 H 1.61 0.02 2 807 78 99 LYS HD3 H 1.66 0.02 2 808 78 99 LYS HE2 H 2.61 0.02 2 809 78 99 LYS HE3 H 2.80 0.02 2 810 78 99 LYS HG2 H 1.36 0.02 2 811 78 99 LYS HG3 H 1.62 0.02 2 812 78 99 LYS CA C 58.1 0.2 1 813 78 99 LYS CB C 33.4 0.2 1 814 78 99 LYS CD C 29.8 0.2 1 815 78 99 LYS CE C 41.9 0.2 1 816 78 99 LYS CG C 26.4 0.2 1 817 78 99 LYS N N 117.6 0.2 1 stop_ save_