data_16118 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of PFE0790c, a putative bolA-like protein from the protozoan parasite Plasmodium falciparum: A Structural Genomics Center for Infectious Disease (SSGCID) community request. ; _BMRB_accession_number 16118 _BMRB_flat_file_name bmr16118.str _Entry_type original _Submission_date 2009-01-12 _Accession_date 2009-01-12 _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 Buchko Garry W. . 2 Yee Adelinda . . 3 Semesi Anthony . . 4 Hui Raymond . . 5 Arrowsmith Cheryl H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 505 "13C chemical shifts" 391 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-27 update author 'edit entity/assembly name' 2009-07-17 update author 'update entry title' 2009-03-05 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural characterization of PFE0790c, a putative bolA-like protein from Plasmodium falciparum, the protozoan parasite responsible for malaria.' _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 Buchko Garry W. . 2 Yee Adelinda . . 3 Semesi Anthony . . 4 Arrowsmith Cheryl H. . 5 Hui Raymond . . 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 . loop_ _Keyword malaria 'Seattle Structural Genomics Center for Infectious Diseases' 'solution NMR structure' SSGCID 'structural biology' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PFE0790c _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PFE0790c $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PFE0790c _Molecular_mass 12328.188 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; MGSSHHHHHHSSGRENLYFQ GHMCIQKVIEDKLSSALKPT FLELVDKSCGCGTSFDAVIV SNNFEDKKLLDRHRLVNTIL KEELQNIHAFSMKCHTPLEY DKLKSKGS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 ARG 15 GLU 16 ASN 17 LEU 18 TYR 19 PHE 20 GLN 21 GLY 22 HIS 23 MET 24 CYS 25 ILE 26 GLN 27 LYS 28 VAL 29 ILE 30 GLU 31 ASP 32 LYS 33 LEU 34 SER 35 SER 36 ALA 37 LEU 38 LYS 39 PRO 40 THR 41 PHE 42 LEU 43 GLU 44 LEU 45 VAL 46 ASP 47 LYS 48 SER 49 CYS 50 GLY 51 CYS 52 GLY 53 THR 54 SER 55 PHE 56 ASP 57 ALA 58 VAL 59 ILE 60 VAL 61 SER 62 ASN 63 ASN 64 PHE 65 GLU 66 ASP 67 LYS 68 LYS 69 LEU 70 LEU 71 ASP 72 ARG 73 HIS 74 ARG 75 LEU 76 VAL 77 ASN 78 THR 79 ILE 80 LEU 81 LYS 82 GLU 83 GLU 84 LEU 85 GLN 86 ASN 87 ILE 88 HIS 89 ALA 90 PHE 91 SER 92 MET 93 LYS 94 CYS 95 HIS 96 THR 97 PRO 98 LEU 99 GLU 100 TYR 101 ASP 102 LYS 103 LEU 104 LYS 105 SER 106 LYS 107 GLY 108 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-19 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 2KDN "Solution Structure Of Pfe0790c, A Putative Bola-like Protein From The Protozoan Parasite Plasmodium Falciparum" 100.00 108 100.00 100.00 4.40e-72 EMBL CAD51522 "BolA-like protein, putative [Plasmodium falciparum 3D7]" 77.78 84 100.00 100.00 7.62e-53 EMBL CDO63036 "BolA-like protein, putative [Plasmodium reichenowi]" 77.78 84 100.00 100.00 7.62e-53 GB KOB58477 "hypothetical protein PFHG_00220 [Plasmodium falciparum HB3]" 77.78 84 100.00 100.00 7.62e-53 REF XP_001351715 "BolA-like protein, putative [Plasmodium falciparum 3D7]" 77.78 84 100.00 100.00 7.62e-53 REF XP_012761671 "BolA-like protein, putative [Plasmodium reichenowi]" 77.78 84 100.00 100.00 7.62e-53 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 $entity 'Plasmodium falciparum' 36329 Eukaryota . Plasmodium falciparum 3D7 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 _Details $entity 'recombinant technology' . Escherichia coli BL21 lic 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 $entity 1.5 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' benzamidine 1 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.5 mM '[U-7% 13C; U-99% 15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' benzamidine 1 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version 2007 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing 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 'structure solution' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200 . mM pH 6.5 . pH pressure 1 . atm temperature 293 . 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 $Felix stop_ loop_ _Experiment_label '3D HNCO' '3D HNCACB' '3D 1H-15N NOESY' '3D HBHA(CO)NH' '3D 1H-13C NOESY' '3D C(CO)NH' '3D H(CCO)NH' 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 PFE0790c _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 11 11 SER HA H 4.51 0.02 1 2 11 11 SER HB2 H 3.89 0.02 2 3 11 11 SER HB3 H 3.89 0.02 2 4 11 11 SER C C 174.6 0.2 1 5 11 11 SER CA C 58.4 0.2 1 6 11 11 SER CB C 63.8 0.2 1 7 12 12 SER H H 8.63 0.02 1 8 12 12 SER HA H 4.50 0.02 1 9 12 12 SER HB2 H 3.94 0.02 2 10 12 12 SER HB3 H 3.94 0.02 2 11 12 12 SER C C 175.0 0.2 1 12 12 12 SER CA C 58.6 0.2 1 13 12 12 SER CB C 63.9 0.2 1 14 12 12 SER N N 118.3 0.2 1 15 13 13 GLY H H 8.56 0.02 1 16 13 13 GLY HA2 H 4.05 0.02 2 17 13 13 GLY HA3 H 4.05 0.02 2 18 13 13 GLY C C 174.3 0.2 1 19 13 13 GLY CA C 45.4 0.2 1 20 13 13 GLY N N 111.0 0.2 1 21 14 14 ARG H H 8.26 0.02 1 22 14 14 ARG HA H 4.32 0.02 1 23 14 14 ARG HB2 H 1.89 0.02 2 24 14 14 ARG HB3 H 1.75 0.02 2 25 14 14 ARG HD2 H 3.18 0.02 2 26 14 14 ARG HD3 H 3.18 0.02 2 27 14 14 ARG HG2 H 1.62 0.02 2 28 14 14 ARG HG3 H 1.62 0.02 2 29 14 14 ARG C C 176.4 0.2 1 30 14 14 ARG CA C 56.3 0.2 1 31 14 14 ARG CB C 30.6 0.2 1 32 14 14 ARG CD C 43.3 0.2 1 33 14 14 ARG CG C 27.1 0.2 1 34 14 14 ARG N N 120.4 0.2 1 35 15 15 GLU H H 8.66 0.02 1 36 15 15 GLU HA H 4.21 0.02 1 37 15 15 GLU HB2 H 2.03 0.02 2 38 15 15 GLU HB3 H 2.03 0.02 2 39 15 15 GLU HG2 H 2.29 0.02 2 40 15 15 GLU HG3 H 2.29 0.02 2 41 15 15 GLU C C 176.2 0.2 1 42 15 15 GLU CA C 57.2 0.2 1 43 15 15 GLU CB C 29.7 0.2 1 44 15 15 GLU CG C 36.3 0.2 1 45 15 15 GLU N N 121.1 0.2 1 46 16 16 ASN H H 8.42 0.02 1 47 16 16 ASN HA H 4.68 0.02 1 48 16 16 ASN HB2 H 2.81 0.02 2 49 16 16 ASN HB3 H 2.73 0.02 2 50 16 16 ASN HD21 H 7.62 0.02 2 51 16 16 ASN HD22 H 6.95 0.02 2 52 16 16 ASN C C 175.1 0.2 1 53 16 16 ASN CA C 53.3 0.2 1 54 16 16 ASN CB C 38.7 0.2 1 55 16 16 ASN N N 118.9 0.2 1 56 16 16 ASN ND2 N 112.9 0.2 1 57 17 17 LEU H H 8.11 0.02 1 58 17 17 LEU HA H 4.21 0.02 1 59 17 17 LEU HB2 H 1.50 0.02 2 60 17 17 LEU HB3 H 1.36 0.02 2 61 17 17 LEU HD1 H 0.80 0.02 2 62 17 17 LEU HD2 H 0.80 0.02 2 63 17 17 LEU HG H 1.48 0.02 1 64 17 17 LEU C C 177.0 0.2 1 65 17 17 LEU CA C 55.6 0.2 1 66 17 17 LEU CB C 42.2 0.2 1 67 17 17 LEU CD1 C 23.4 0.2 2 68 17 17 LEU CD2 C 23.4 0.2 2 69 17 17 LEU CG C 26.8 0.2 1 70 17 17 LEU N N 121.9 0.2 1 71 18 18 TYR H H 8.07 0.02 1 72 18 18 TYR HA H 4.53 0.02 1 73 18 18 TYR HB2 H 2.94 0.02 2 74 18 18 TYR HB3 H 2.87 0.02 2 75 18 18 TYR HD1 H 6.99 0.02 3 76 18 18 TYR HD2 H 6.99 0.02 3 77 18 18 TYR HE1 H 6.75 0.02 3 78 18 18 TYR HE2 H 6.75 0.02 3 79 18 18 TYR C C 175.7 0.2 1 80 18 18 TYR CA C 58.0 0.2 1 81 18 18 TYR CB C 38.7 0.2 1 82 18 18 TYR CD1 C 133.1 0.2 3 83 18 18 TYR CD2 C 133.1 0.2 3 84 18 18 TYR CE1 C 118.2 0.2 3 85 18 18 TYR CE2 C 118.2 0.2 3 86 18 18 TYR N N 119.5 0.2 1 87 19 19 PHE H H 8.12 0.02 1 88 19 19 PHE HA H 4.56 0.02 1 89 19 19 PHE HB2 H 3.09 0.02 2 90 19 19 PHE HB3 H 3.04 0.02 2 91 19 19 PHE HD1 H 7.25 0.02 3 92 19 19 PHE HD2 H 7.25 0.02 3 93 19 19 PHE HE1 H 7.36 0.02 3 94 19 19 PHE HE2 H 7.36 0.02 3 95 19 19 PHE C C 175.5 0.2 1 96 19 19 PHE CA C 57.9 0.2 1 97 19 19 PHE CB C 39.5 0.2 1 98 19 19 PHE CD1 C 131.8 0.2 3 99 19 19 PHE CD2 C 131.8 0.2 3 100 19 19 PHE CE1 C 131.6 0.2 3 101 19 19 PHE CE2 C 131.6 0.2 3 102 19 19 PHE N N 121.2 0.2 1 103 20 20 GLN H H 8.30 0.02 1 104 20 20 GLN HA H 4.20 0.02 1 105 20 20 GLN HB2 H 2.09 0.02 2 106 20 20 GLN HB3 H 1.92 0.02 2 107 20 20 GLN HE21 H 7.49 0.02 2 108 20 20 GLN HE22 H 6.93 0.02 2 109 20 20 GLN HG2 H 2.26 0.02 2 110 20 20 GLN HG3 H 2.26 0.02 2 111 20 20 GLN C C 176.0 0.2 1 112 20 20 GLN CA C 56.1 0.2 1 113 20 20 GLN CB C 29.1 0.2 1 114 20 20 GLN CG C 33.8 0.2 1 115 20 20 GLN N N 121.7 0.2 1 116 20 20 GLN NE2 N 112.2 0.2 1 117 21 21 GLY H H 7.97 0.02 1 118 21 21 GLY HA2 H 3.94 0.02 2 119 21 21 GLY HA3 H 3.83 0.02 2 120 21 21 GLY CA C 45.4 0.2 1 121 21 21 GLY N N 108.5 0.2 1 122 22 22 HIS H H 8.28 0.02 1 123 22 22 HIS C C 174.0 0.2 1 124 22 22 HIS CA C 56.0 0.2 1 125 22 22 HIS CB C 29.9 0.2 1 126 22 22 HIS N N 118.7 0.2 1 127 23 23 MET HE H 2.06 0.02 1 128 23 23 MET C C 175.9 0.2 1 129 23 23 MET CB C 32.7 0.2 1 130 23 23 MET CE C 16.9 0.2 1 131 24 24 CYS H H 8.39 0.02 1 132 24 24 CYS HA H 4.62 0.02 1 133 24 24 CYS HB2 H 3.12 0.02 2 134 24 24 CYS HB3 H 3.12 0.02 2 135 24 24 CYS C C 175.4 0.2 1 136 24 24 CYS CA C 58.0 0.2 1 137 24 24 CYS CB C 27.9 0.2 1 138 24 24 CYS N N 120.6 0.2 1 139 25 25 ILE H H 8.55 0.02 1 140 25 25 ILE HA H 4.01 0.02 1 141 25 25 ILE HB H 2.00 0.02 1 142 25 25 ILE HD1 H 0.96 0.02 1 143 25 25 ILE HG12 H 1.52 0.02 2 144 25 25 ILE HG13 H 1.37 0.02 2 145 25 25 ILE HG2 H 1.20 0.02 1 146 25 25 ILE C C 176.2 0.2 1 147 25 25 ILE CA C 63.4 0.2 1 148 25 25 ILE CB C 38.1 0.2 1 149 25 25 ILE CD1 C 13.6 0.2 1 150 25 25 ILE CG1 C 29.2 0.2 1 151 25 25 ILE CG2 C 18.2 0.2 1 152 25 25 ILE N N 124.6 0.2 1 153 26 26 GLN H H 8.86 0.02 1 154 26 26 GLN HA H 3.34 0.02 1 155 26 26 GLN HB2 H 2.43 0.02 2 156 26 26 GLN HB3 H 1.99 0.02 2 157 26 26 GLN HE21 H 7.79 0.02 2 158 26 26 GLN HE22 H 6.66 0.02 2 159 26 26 GLN HG2 H 2.32 0.02 2 160 26 26 GLN HG3 H 2.01 0.02 2 161 26 26 GLN C C 176.8 0.2 1 162 26 26 GLN CA C 60.2 0.2 1 163 26 26 GLN CB C 27.8 0.2 1 164 26 26 GLN CG C 33.2 0.2 1 165 26 26 GLN N N 121.9 0.02 1 166 26 26 GLN NE2 N 111.4 0.02 1 167 27 27 LYS H H 7.34 0.02 1 168 27 27 LYS HA H 4.07 0.02 1 169 27 27 LYS HE2 H 2.97 0.02 2 170 27 27 LYS HE3 H 2.97 0.02 2 171 27 27 LYS C C 177.9 0.2 1 172 27 27 LYS CA C 58.3 0.2 1 173 27 27 LYS CB C 31.8 0.2 1 174 27 27 LYS CD C 29.0 0.2 1 175 27 27 LYS CE C 42.2 0.2 1 176 27 27 LYS CG C 24.8 0.2 1 177 27 27 LYS N N 117.7 0.2 1 178 28 28 VAL H H 7.57 0.02 1 179 28 28 VAL HA H 3.68 0.02 1 180 28 28 VAL HB H 2.18 0.02 1 181 28 28 VAL HG1 H 1.03 0.02 2 182 28 28 VAL HG2 H 0.94 0.02 2 183 28 28 VAL C C 178.6 0.2 1 184 28 28 VAL CA C 66.4 0.2 1 185 28 28 VAL CB C 31.8 0.2 1 186 28 28 VAL CG1 C 22.1 0.2 2 187 28 28 VAL CG2 C 21.1 0.2 2 188 28 28 VAL N N 119.9 0.2 1 189 29 29 ILE H H 8.18 0.02 1 190 29 29 ILE HA H 3.29 0.02 1 191 29 29 ILE HB H 1.64 0.02 1 192 29 29 ILE HD1 H 0.28 0.02 1 193 29 29 ILE HG2 H 0.68 0.02 1 194 29 29 ILE C C 177.5 0.2 1 195 29 29 ILE CA C 65.9 0.2 1 196 29 29 ILE CB C 37.6 0.2 1 197 29 29 ILE CD1 C 13.9 0.2 1 198 29 29 ILE CG1 C 29.1 0.2 1 199 29 29 ILE CG2 C 18.2 0.2 1 200 29 29 ILE N N 118.5 0.2 1 201 30 30 GLU H H 8.37 0.02 1 202 30 30 GLU HA H 3.61 0.02 1 203 30 30 GLU HB2 H 2.17 0.02 2 204 30 30 GLU HB3 H 2.03 0.02 2 205 30 30 GLU HG2 H 2.44 0.02 2 206 30 30 GLU HG3 H 2.04 0.02 2 207 30 30 GLU C C 179.0 0.2 1 208 30 30 GLU CA C 60.4 0.2 1 209 30 30 GLU CB C 29.6 0.2 1 210 30 30 GLU CG C 37.2 0.2 1 211 30 30 GLU N N 119.2 0.2 1 212 31 31 ASP H H 8.71 0.02 1 213 31 31 ASP HA H 4.37 0.02 1 214 31 31 ASP HB2 H 2.85 0.02 2 215 31 31 ASP HB3 H 2.67 0.02 2 216 31 31 ASP CA C 57.6 0.2 1 217 31 31 ASP CB C 40.2 0.2 1 218 31 31 ASP N N 125.1 0.2 1 219 32 32 LYS H H 8.43 0.02 1 220 32 32 LYS HA H 4.03 0.02 1 221 32 32 LYS HB2 H 1.76 0.02 2 222 32 32 LYS HB3 H 1.49 0.02 2 223 32 32 LYS HG2 H 1.29 0.02 2 224 32 32 LYS HG3 H 1.29 0.02 2 225 32 32 LYS C C 180.3 0.2 1 226 32 32 LYS CA C 60.4 0.2 1 227 32 32 LYS CB C 33.1 0.2 1 228 32 32 LYS CD C 29.7 0.2 1 229 32 32 LYS CG C 27.1 0.2 1 230 32 32 LYS N N 120.7 0.2 1 231 33 33 LEU H H 8.58 0.02 1 232 33 33 LEU HA H 4.00 0.02 1 233 33 33 LEU HB2 H 2.07 0.02 2 234 33 33 LEU HB3 H 1.09 0.02 2 235 33 33 LEU HD1 H 0.87 0.02 2 236 33 33 LEU HD2 H 0.87 0.02 2 237 33 33 LEU HG H 2.07 0.02 1 238 33 33 LEU C C 179.2 0.2 1 239 33 33 LEU CA C 58.0 0.2 1 240 33 33 LEU CB C 42.5 0.2 1 241 33 33 LEU CD1 C 22.5 0.2 2 242 33 33 LEU CD2 C 22.5 0.2 2 243 33 33 LEU CG C 26.6 0.2 1 244 33 33 LEU N N 117.2 0.2 1 245 34 34 SER H H 8.67 0.02 1 246 34 34 SER HA H 4.10 0.02 1 247 34 34 SER HB2 H 3.90 0.02 2 248 34 34 SER HB3 H 3.90 0.02 2 249 34 34 SER C C 176.9 0.2 1 250 34 34 SER CA C 62.5 0.2 1 251 34 34 SER CB C 62.5 0.2 1 252 34 34 SER N N 115.5 0.2 1 253 35 35 SER H H 8.08 0.02 1 254 35 35 SER HA H 4.20 0.02 1 255 35 35 SER HB2 H 3.95 0.02 2 256 35 35 SER HB3 H 3.92 0.02 2 257 35 35 SER C C 175.9 0.2 1 258 35 35 SER CA C 60.9 0.2 1 259 35 35 SER CB C 62.9 0.2 1 260 35 35 SER N N 115.3 0.2 1 261 36 36 ALA H H 7.57 0.02 1 262 36 36 ALA HA H 4.34 0.02 1 263 36 36 ALA HB H 1.51 0.02 1 264 36 36 ALA C C 179.2 0.2 1 265 36 36 ALA CA C 54.3 0.2 1 266 36 36 ALA CB C 20.9 0.2 1 267 36 36 ALA N N 119.0 0.2 1 268 37 37 LEU H H 7.96 0.02 1 269 37 37 LEU HA H 4.53 0.02 1 270 37 37 LEU HB2 H 1.76 0.02 2 271 37 37 LEU HB3 H 1.13 0.02 2 272 37 37 LEU HD1 H 0.52 0.02 2 273 37 37 LEU HD2 H 0.52 0.02 2 274 37 37 LEU HG H 0.82 0.02 1 275 37 37 LEU CA C 53.5 0.2 1 276 37 37 LEU CB C 42.6 0.2 1 277 37 37 LEU CD1 C 22.8 0.2 2 278 37 37 LEU CD2 C 22.8 0.2 2 279 37 37 LEU CG C 28.0 0.2 1 280 37 37 LEU N N 111.8 0.2 1 281 38 38 LYS H H 7.60 0.02 1 282 38 38 LYS HA H 4.25 0.02 1 283 38 38 LYS HB2 H 1.85 0.02 2 284 38 38 LYS HB3 H 1.85 0.02 2 285 38 38 LYS CA C 56.2 0.2 1 286 38 38 LYS CB C 30.8 0.2 1 287 38 38 LYS N N 117.2 0.2 1 288 39 39 PRO HA H 4.67 0.02 1 289 39 39 PRO HB2 H 1.96 0.02 2 290 39 39 PRO HB3 H 1.91 0.02 2 291 39 39 PRO HD2 H 3.87 0.02 2 292 39 39 PRO HD3 H 3.87 0.02 2 293 39 39 PRO HG2 H 1.56 0.02 2 294 39 39 PRO HG3 H 1.56 0.02 2 295 39 39 PRO C C 178.1 0.2 1 296 39 39 PRO CA C 63.3 0.2 1 297 39 39 PRO CB C 32.7 0.2 1 298 39 39 PRO CD C 51.5 0.2 1 299 39 39 PRO CG C 27.3 0.2 1 300 40 40 THR H H 8.50 0.02 1 301 40 40 THR HA H 4.29 0.02 1 302 40 40 THR HB H 5.25 0.02 1 303 40 40 THR HG2 H 1.28 0.02 1 304 40 40 THR C C 175.7 0.2 1 305 40 40 THR CA C 63.2 0.2 1 306 40 40 THR CB C 67.6 0.2 1 307 40 40 THR CG2 C 22.8 0.2 1 308 40 40 THR N N 114.5 0.2 1 309 41 41 PHE H H 7.30 0.02 1 310 41 41 PHE HA H 4.51 0.02 1 311 41 41 PHE HB2 H 3.14 0.02 2 312 41 41 PHE HB3 H 2.14 0.02 2 313 41 41 PHE HD1 H 6.96 0.02 3 314 41 41 PHE HD2 H 6.96 0.02 3 315 41 41 PHE HE1 H 7.28 0.02 3 316 41 41 PHE HE2 H 7.28 0.02 3 317 41 41 PHE C C 171.5 0.2 1 318 41 41 PHE CA C 58.8 0.2 1 319 41 41 PHE CB C 41.0 0.2 1 320 41 41 PHE CD1 C 131.2 0.2 3 321 41 41 PHE CD2 C 131.2 0.2 3 322 41 41 PHE CE1 C 130.0 0.2 3 323 41 41 PHE CE2 C 130.0 0. 3 324 41 41 PHE N N 121.1 0.2 1 325 42 42 LEU H H 7.53 0.02 1 326 42 42 LEU HA H 4.91 0.02 1 327 42 42 LEU HB2 H 1.58 0.02 2 328 42 42 LEU HB3 H 1.07 0.02 2 329 42 42 LEU HD1 H 0.89 0.02 2 330 42 42 LEU HD2 H 0.89 0.02 2 331 42 42 LEU HG H 1.29 0.02 1 332 42 42 LEU C C 173.7 0.2 1 333 42 42 LEU CA C 53.5 0.2 1 334 42 42 LEU CB C 45.3 0.2 1 335 42 42 LEU CD1 C 25.6 0.2 2 336 42 42 LEU CD2 C 25.6 0.2 2 337 42 42 LEU CG C 26.8 0.2 1 338 42 42 LEU N N 129.1 0.2 1 339 43 43 GLU H H 8.69 0.02 1 340 43 43 GLU HA H 4.40 0.02 1 341 43 43 GLU HB2 H 1.91 0.02 2 342 43 43 GLU HB3 H 1.85 0.02 2 343 43 43 GLU HG2 H 2.10 0.02 2 344 43 43 GLU HG3 H 1.92 0.02 2 345 43 43 GLU C C 173.5 0.2 1 346 43 43 GLU CA C 55.8 0.2 1 347 43 43 GLU CB C 34.1 0.2 1 348 43 43 GLU CG C 37.2 0.2 1 349 43 43 GLU N N 126.9 0.2 1 350 44 44 LEU H H 9.00 0.02 1 351 44 44 LEU HA H 5.13 0.02 1 352 44 44 LEU HB2 H 1.58 0.02 2 353 44 44 LEU HB3 H 1.54 0.02 2 354 44 44 LEU HD1 H 0.77 0.02 2 355 44 44 LEU HD2 H 0.67 0.02 2 356 44 44 LEU HG H 1.51 0.02 1 357 44 44 LEU C C 175.1 0.2 1 358 44 44 LEU CA C 53.7 0.2 1 359 44 44 LEU CB C 44.6 0.2 1 360 44 44 LEU CD1 C 25.0 0.2 2 361 44 44 LEU CD2 C 26.0 0.2 2 362 44 44 LEU CG C 29.0 0.2 1 363 44 44 LEU N N 129.9 0.2 1 364 45 45 VAL H H 9.00 0.02 1 365 45 45 VAL HA H 4.37 0.02 1 366 45 45 VAL HB H 2.01 0.02 1 367 45 45 VAL HG1 H 0.95 0.02 2 368 45 45 VAL HG2 H 0.95 0.02 2 369 45 45 VAL C C 175.1 0.2 1 370 45 45 VAL CA C 61.2 0.2 1 371 45 45 VAL CB C 35.4 0.2 1 372 45 45 VAL CG1 C 21.0 0.2 2 373 45 45 VAL CG2 C 21.0 0.2 2 374 45 45 VAL N N 122.3 0.2 1 375 46 46 ASP H H 9.08 0.02 1 376 46 46 ASP HA H 4.53 0.02 1 377 46 46 ASP HB2 H 3.05 0.02 2 378 46 46 ASP HB3 H 2.53 0.02 2 379 46 46 ASP C C 176.9 0.2 1 380 46 46 ASP CA C 53.9 0.2 1 381 46 46 ASP CB C 40.6 0.2 1 382 46 46 ASP N N 127.4 0.2 1 383 47 47 LYS H H 8.49 0.02 1 384 47 47 LYS HA H 4.56 0.02 1 385 47 47 LYS CA C 54.2 0.2 1 386 47 47 LYS CB C 30.4 0.2 1 387 47 47 LYS N N 129.5 0.2 1 388 54 54 SER HA H 5.55 0.02 1 389 54 54 SER HB2 H 3.54 0.02 2 390 54 54 SER HB3 H 3.54 0.02 2 391 54 54 SER C C 172.9 0.2 1 392 54 54 SER CA C 57.3 0.2 1 393 54 54 SER CB C 65.8 0.2 1 394 55 55 PHE H H 8.34 0.02 1 395 55 55 PHE HA H 5.70 0.02 1 396 55 55 PHE HB2 H 2.79 0.02 2 397 55 55 PHE HB3 H 2.60 0.02 2 398 55 55 PHE HD1 H 6.96 0.02 3 399 55 55 PHE HD2 H 6.96 0.02 3 400 55 55 PHE C C 174.4 0.2 1 401 55 55 PHE CA C 56.7 0.2 1 402 55 55 PHE CB C 45.3 0.2 1 403 55 55 PHE CD1 C 131.2 0.2 3 404 55 55 PHE CD2 C 131.2 0.2 3 405 55 55 PHE N N 119.6 0.2 1 406 56 56 ASP H H 8.84 0.02 1 407 56 56 ASP HA H 5.35 0.02 1 408 56 56 ASP HB2 H 2.60 0.02 2 409 56 56 ASP HB3 H 2.34 0.02 2 410 56 56 ASP C C 174.4 0.2 1 411 56 56 ASP CA C 52.9 0.2 1 412 56 56 ASP CB C 43.7 0.2 1 413 56 56 ASP N N 121.5 0.2 1 414 57 57 ALA H H 8.78 0.02 1 415 57 57 ALA HA H 5.62 0.02 1 416 57 57 ALA HB H 1.00 0.02 1 417 57 57 ALA C C 176.4 0.2 1 418 57 57 ALA CA C 50.2 0.2 1 419 57 57 ALA CB C 23.6 0.2 1 420 57 57 ALA N N 125.0 0.2 1 421 58 58 VAL H H 9.08 0.02 1 422 58 58 VAL HA H 4.58 0.02 1 423 58 58 VAL HB H 2.14 0.02 1 424 58 58 VAL HG1 H 1.13 0.02 2 425 58 58 VAL HG2 H 1.13 0.02 2 426 58 58 VAL C C 175.0 0.2 1 427 58 58 VAL CA C 62.8 0.2 1 428 58 58 VAL CB C 34.1 0.2 1 429 58 58 VAL CG1 C 21.3 0.2 2 430 58 58 VAL CG2 C 21.3 0.2 2 431 58 58 VAL N N 125.1 0.2 1 432 59 59 ILE H H 8.75 0.02 1 433 59 59 ILE HA H 4.43 0.02 1 434 59 59 ILE HB H 2.09 0.02 1 435 59 59 ILE HD1 H 0.95 0.02 1 436 59 59 ILE HG2 H 0.95 0.02 1 437 59 59 ILE C C 173.9 0.2 1 438 59 59 ILE CA C 60.9 0.2 1 439 59 59 ILE CB C 41.1 0.2 1 440 59 59 ILE CD1 C 16.1 0.2 1 441 59 59 ILE CG1 C 26.5 0.2 1 442 59 59 ILE CG2 C 18.8 0.2 1 443 59 59 ILE N N 125.0 0.02 1 444 60 60 VAL H H 8.54 0.02 1 445 60 60 VAL HA H 5.54 0.02 1 446 60 60 VAL HB H 2.21 0.02 1 447 60 60 VAL HG1 H 0.67 0.02 2 448 60 60 VAL HG2 H 0.28 0.02 2 449 60 60 VAL C C 175.9 0.2 1 450 60 60 VAL CA C 60.2 0.2 1 451 60 60 VAL CB C 31.8 0.2 1 452 60 60 VAL CG1 C 21.3 0.2 2 453 60 60 VAL CG2 C 20.6 0.2 2 454 60 60 VAL N N 128.6 0.2 1 455 61 61 SER H H 8.72 0.02 1 456 61 61 SER HA H 5.00 0.02 1 457 61 61 SER HB2 H 3.31 0.02 2 458 61 61 SER HB3 H 3.31 0.02 2 459 61 61 SER C C 175.7 0.2 1 460 61 61 SER CA C 56.5 0.2 1 461 61 61 SER CB C 64.4 0.2 1 462 61 61 SER N N 115.9 0.2 1 463 62 62 ASN H H 9.65 0.02 1 464 62 62 ASN HA H 4.67 0.02 1 465 62 62 ASN HB2 H 2.92 0.02 2 466 62 62 ASN HB3 H 2.76 0.02 2 467 62 62 ASN HD21 H 7.92 0.02 2 468 62 62 ASN HD22 H 7.17 0.02 2 469 62 62 ASN CA C 56.5 0.2 1 470 62 62 ASN CB C 38.6 0.2 1 471 62 62 ASN CG C 176.6 0.2 1 472 62 62 ASN N N 129.4 0.02 1 473 62 62 ASN ND2 N 113.1 0.2 1 474 63 63 ASN H H 8.92 0.02 1 475 63 63 ASN HA H 4.49 0.02 1 476 63 63 ASN HB2 H 2.49 0.02 2 477 63 63 ASN HB3 H 2.15 0.02 2 478 63 63 ASN HD21 H 7.36 0.02 2 479 63 63 ASN HD22 H 6.84 0.02 2 480 63 63 ASN C C 175.2 0.2 1 481 63 63 ASN CA C 55.7 0.2 1 482 63 63 ASN CB C 37.6 0.2 1 483 63 63 ASN N N 119.5 0.02 1 484 63 63 ASN ND2 N 110.8 0.2 1 485 64 64 PHE H H 6.95 0.02 1 486 64 64 PHE HA H 4.69 0.02 1 487 64 64 PHE HB2 H 3.24 0.02 2 488 64 64 PHE HB3 H 2.95 0.02 2 489 64 64 PHE C C 174.2 0.2 1 490 64 64 PHE CA C 54.9 0.2 1 491 64 64 PHE CB C 37.5 0.02 1 492 64 64 PHE N N 113.7 0.2 1 493 65 65 GLU H H 7.47 0.02 1 494 65 65 GLU HA H 4.01 0.02 1 495 65 65 GLU HB2 H 2.26 0.02 2 496 65 65 GLU HB3 H 2.04 0.02 2 497 65 65 GLU HG2 H 2.42 0.02 2 498 65 65 GLU HG3 H 2.42 0.02 2 499 65 65 GLU C C 174.8 0.2 1 500 65 65 GLU CA C 58.4 0.2 1 501 65 65 GLU CB C 29.7 0.2 1 502 65 65 GLU CG C 36.4 0.2 1 503 65 65 GLU N N 120.5 0.2 1 504 66 66 ASP H H 9.01 0.02 1 505 66 66 ASP HA H 4.39 0.02 1 506 66 66 ASP HB2 H 3.00 0.02 2 507 66 66 ASP HB3 H 2.89 0.02 2 508 66 66 ASP C C 175.0 0.2 1 509 66 66 ASP CA C 55.8 0.02 1 510 66 66 ASP CB C 39.8 0.02 1 511 66 66 ASP N N 119.2 0.2 1 512 67 67 LYS H H 7.80 0.02 1 513 67 67 LYS C C 177.4 0.2 1 514 67 67 LYS CA C 54.7 0.2 1 515 67 67 LYS CB C 38.4 0.2 1 516 67 67 LYS CD C 29.3 0.2 1 517 67 67 LYS CE C 42.5 0.2 1 518 67 67 LYS CG C 24.8 0.2 1 519 67 67 LYS N N 117.2 0.2 1 520 68 68 LYS H H 9.34 0.02 1 521 68 68 LYS HA H 4.40 0.02 1 522 68 68 LYS HB2 H 2.11 0.02 2 523 68 68 LYS HB3 H 1.94 0.02 2 524 68 68 LYS HD2 H 1.78 0.02 2 525 68 68 LYS HD3 H 1.78 0.02 2 526 68 68 LYS HE2 H 3.07 0.02 2 527 68 68 LYS HE3 H 3.07 0.02 2 528 68 68 LYS HG2 H 1.61 0.02 2 529 68 68 LYS HG3 H 1.61 0.02 2 530 68 68 LYS C C 177.5 0.2 1 531 68 68 LYS CA C 55.9 0.2 1 532 68 68 LYS CB C 32.7 0.2 1 533 68 68 LYS CD C 29.1 0.2 1 534 68 68 LYS CE C 42.0 0.2 1 535 68 68 LYS CG C 25.3 0.2 1 536 68 68 LYS N N 125.8 0.2 1 537 69 69 LEU H H 8.71 0.02 1 538 69 69 LEU HA H 3.63 0.02 1 539 69 69 LEU HB2 H 1.73 0.02 2 540 69 69 LEU HB3 H 1.64 0.02 2 541 69 69 LEU HD1 H 0.91 0.02 2 542 69 69 LEU HD2 H 0.79 0.02 2 543 69 69 LEU C C 178.4 0.2 1 544 69 69 LEU CA C 60.3 0.2 1 545 69 69 LEU CB C 41.6 0.2 1 546 69 69 LEU CD1 C 24.5 0.2 2 547 69 69 LEU CD2 C 24.5 0.2 2 548 69 69 LEU N N 124.3 0.2 1 549 70 70 LEU H H 8.70 0.02 1 550 70 70 LEU HA H 3.93 0.02 1 551 70 70 LEU HB2 H 1.68 0.02 2 552 70 70 LEU HB3 H 1.48 0.02 2 553 70 70 LEU HD1 H 0.94 0.02 2 554 70 70 LEU HD2 H 0.88 0.02 2 555 70 70 LEU HG H 1.64 0.02 1 556 70 70 LEU C C 179.4 0.2 1 557 70 70 LEU CA C 58.2 0.2 1 558 70 70 LEU CB C 41.7 0.2 1 559 70 70 LEU CD1 C 24.5 0.2 2 560 70 70 LEU CD2 C 24.0 0.2 2 561 70 70 LEU CG C 27.2 0.2 1 562 70 70 LEU N N 116.1 0.2 1 563 71 71 ASP H H 7.13 0.02 1 564 71 71 ASP HA H 4.66 0.02 1 565 71 71 ASP HB2 H 2.82 0.02 2 566 71 71 ASP HB3 H 2.74 0.02 2 567 71 71 ASP C C 179.0 0.2 1 568 71 71 ASP CA C 57.1 0.2 1 569 71 71 ASP CB C 40.8 0.2 1 570 71 71 ASP N N 117.6 0.2 1 571 72 72 ARG H H 8.19 0.02 1 572 72 72 ARG HA H 3.93 0.02 1 573 72 72 ARG C C 177.0 0.2 1 574 72 72 ARG CA C 60.1 0.2 1 575 72 72 ARG CB C 29.3 0.2 1 576 72 72 ARG CD C 43.6 0.2 1 577 72 72 ARG CG C 27.2 0.2 1 578 72 72 ARG N N 122.2 0.2 1 579 73 73 HIS H H 8.03 0.02 1 580 73 73 HIS HA H 4.10 0.02 1 581 73 73 HIS HB2 H 3.26 0.02 2 582 73 73 HIS HB3 H 3.07 0.02 2 583 73 73 HIS HD2 H 6.88 0.02 1 584 73 73 HIS C C 177.3 0.2 1 585 73 73 HIS CA C 58.1 0.2 1 586 73 73 HIS CB C 30.2 0.2 1 587 73 73 HIS CD2 C 118.6 0.2 1 588 73 73 HIS N N 116.8 0.2 1 589 74 74 ARG H H 8.29 0.02 1 590 74 74 ARG HA H 4.08 0.02 1 591 74 74 ARG HB2 H 2.01 0.02 2 592 74 74 ARG HB3 H 2.01 0.02 2 593 74 74 ARG HD2 H 3.27 0.02 2 594 74 74 ARG HD3 H 3.27 0.02 2 595 74 74 ARG HG2 H 1.88 0.02 2 596 74 74 ARG HG3 H 1.68 0.02 2 597 74 74 ARG C C 178.7 0.2 1 598 74 74 ARG CA C 59.7 0.2 1 599 74 74 ARG CB C 30.4 0.2 1 600 74 74 ARG CD C 43.5 0.2 1 601 74 74 ARG CG C 27.7 0.2 1 602 74 74 ARG N N 118.2 0.2 1 603 75 75 LEU H H 7.74 0.02 1 604 75 75 LEU HA H 4.27 0.02 1 605 75 75 LEU HB2 H 2.19 0.02 2 606 75 75 LEU HB3 H 1.88 0.02 2 607 75 75 LEU HD1 H 0.95 0.02 2 608 75 75 LEU HD2 H 0.95 0.02 2 609 75 75 LEU HG H 1.73 0.02 1 610 75 75 LEU CA C 58.3 0.2 1 611 75 75 LEU CB C 42.0 0.2 1 612 75 75 LEU CD1 C 22.9 0.2 2 613 75 75 LEU CD2 C 22.9 0.2 2 614 75 75 LEU CG C 25.9 0.2 1 615 75 75 LEU N N 121.2 0.2 1 616 76 76 VAL H H 7.59 0.02 1 617 76 76 VAL HA H 3.36 0.02 1 618 76 76 VAL HB H 1.99 0.02 1 619 76 76 VAL HG1 H 1.22 0.02 2 620 76 76 VAL HG2 H 0.88 0.02 2 621 76 76 VAL C C 176.8 0.2 1 622 76 76 VAL CA C 67.5 0.2 1 623 76 76 VAL CB C 31.5 0.2 1 624 76 76 VAL CG1 C 23.7 0.2 2 625 76 76 VAL CG2 C 21.8 0.2 2 626 76 76 VAL N N 119.3 0.2 1 627 77 77 ASN H H 8.69 0.02 1 628 77 77 ASN HA H 4.19 0.02 1 629 77 77 ASN HB2 H 2.79 0.02 2 630 77 77 ASN HB3 H 2.56 0.02 2 631 77 77 ASN HD21 H 7.15 0.02 2 632 77 77 ASN HD22 H 6.46 0.02 2 633 77 77 ASN C C 178.0 0.2 1 634 77 77 ASN CA C 55.4 0.2 1 635 77 77 ASN CB C 37.6 0.2 1 636 77 77 ASN N N 117.1 0.2 1 637 77 77 ASN ND2 N 106.8 0.2 1 638 78 78 THR H H 8.05 0.02 1 639 78 78 THR HA H 3.97 0.02 1 640 78 78 THR HB H 4.45 0.02 1 641 78 78 THR HG2 H 1.28 0.02 1 642 78 78 THR C C 176.9 0.2 1 643 78 78 THR CA C 66.7 0.2 1 644 78 78 THR CB C 68.8 0.2 1 645 78 78 THR CG2 C 21.2 0.2 1 646 78 78 THR N N 116.3 0.2 1 647 79 79 ILE H H 8.02 0.02 1 648 79 79 ILE HA H 3.67 0.02 1 649 79 79 ILE HB H 1.86 0.02 1 650 79 79 ILE HD1 H 0.77 0.02 1 651 79 79 ILE HG2 H 0.77 0.02 1 652 79 79 ILE CA C 65.0 0.2 1 653 79 79 ILE CB C 38.5 0.2 1 654 79 79 ILE CD1 C 15.1 0.2 1 655 79 79 ILE CG2 C 17.7 0.2 1 656 79 79 ILE N N 124.8 0.2 1 657 80 80 LEU H H 7.77 0.02 1 658 80 80 LEU HB2 H 1.57 0.02 2 659 80 80 LEU HB3 H 1.46 0.02 2 660 80 80 LEU HD1 H 0.71 0.02 2 661 80 80 LEU HD2 H 0.71 0.02 2 662 80 80 LEU HG H 0.32 0.02 1 663 80 80 LEU C C 176.0 0.2 1 664 80 80 LEU CA C 52.9 0.2 1 665 80 80 LEU CB C 41.1 0.2 1 666 80 80 LEU CD1 C 22.8 0.2 2 667 80 80 LEU CD2 C 22.8 0.2 2 668 80 80 LEU CG C 27.0 0.2 1 669 80 80 LEU N N 115.2 0.2 1 670 81 81 LYS H H 6.88 0.02 1 671 81 81 LYS HA H 3.82 0.02 1 672 81 81 LYS HB2 H 2.08 0.02 1 673 81 81 LYS HB3 H 1.87 0.02 2 674 81 81 LYS HD2 H 1.73 0.02 2 675 81 81 LYS HD3 H 1.73 0.02 2 676 81 81 LYS HE2 H 3.01 0.02 2 677 81 81 LYS HE3 H 3.01 0.02 2 678 81 81 LYS HG2 H 1.42 0.02 2 679 81 81 LYS HG3 H 1.42 0.02 2 680 81 81 LYS C C 178.4 0.2 1 681 81 81 LYS CA C 60.7 0.2 1 682 81 81 LYS CB C 32.8 0.2 1 683 81 81 LYS CD C 29.5 0.2 1 684 81 81 LYS CE C 42.1 0.2 1 685 81 81 LYS CG C 23.9 0.2 1 686 81 81 LYS N N 120.3 0.2 1 687 82 82 GLU H H 8.62 0.02 1 688 82 82 GLU HA H 4.02 0.02 1 689 82 82 GLU HG2 H 2.45 0.02 2 690 82 82 GLU HG3 H 2.45 0.02 2 691 82 82 GLU C C 178.5 0.2 1 692 82 82 GLU CA C 59.0 0.2 1 693 82 82 GLU CB C 28.7 0.2 1 694 82 82 GLU CG C 36.4 0.2 1 695 82 82 GLU N N 116.7 0.2 1 696 83 83 GLU H H 8.07 0.02 1 697 83 83 GLU HA H 3.98 0.02 1 698 83 83 GLU HB2 H 1.88 0.02 2 699 83 83 GLU HB3 H 1.88 0.02 2 700 83 83 GLU HG2 H 2.12 0.02 2 701 83 83 GLU HG3 H 2.04 0.02 2 702 83 83 GLU C C 179.3 0.2 1 703 83 83 GLU CA C 60.9 0.2 1 704 83 83 GLU CB C 28.9 0.2 1 705 83 83 GLU CG C 38.4 0.2 1 706 83 83 GLU N N 120.3 0.2 1 707 84 84 LEU H H 8.48 0.02 1 708 84 84 LEU HA H 3.91 0.02 1 709 84 84 LEU HB2 H 1.63 0.02 2 710 84 84 LEU HB3 H 1.42 0.02 2 711 84 84 LEU HD1 H 0.33 0.02 2 712 84 84 LEU HD2 H 0.33 0.02 2 713 84 84 LEU HG H 0.67 0.02 1 714 84 84 LEU C C 178.2 0.2 1 715 84 84 LEU CA C 57.0 0.2 1 716 84 84 LEU CB C 40.8 0.2 1 717 84 84 LEU CD1 C 21.1 0.2 2 718 84 84 LEU CD2 C 21.5 0.2 2 719 84 84 LEU CG C 25.9 0.2 1 720 84 84 LEU N N 116.7 0.2 1 721 85 85 GLN H H 7.13 0.02 1 722 85 85 GLN HA H 4.14 0.02 1 723 85 85 GLN HB2 H 2.13 0.02 2 724 85 85 GLN HB3 H 2.07 0.02 2 725 85 85 GLN HE21 H 7.56 0.02 2 726 85 85 GLN HE22 H 6.93 0.02 2 727 85 85 GLN HG2 H 2.55 0.02 2 728 85 85 GLN HG3 H 2.42 0.02 2 729 85 85 GLN C C 176.3 0.2 1 730 85 85 GLN CA C 57.9 0.2 1 731 85 85 GLN CB C 28.9 0.2 1 732 85 85 GLN CG C 33.8 0.2 1 733 85 85 GLN N N 115.4 0.2 1 734 85 85 GLN NE2 N 112.2 0.02 1 735 86 86 ASN H H 7.63 0.02 1 736 86 86 ASN HA H 5.02 0.02 1 737 86 86 ASN HB2 H 3.02 0.02 2 738 86 86 ASN HB3 H 2.61 0.02 2 739 86 86 ASN HD21 H 7.48 0.02 2 740 86 86 ASN HD22 H 7.06 0.02 2 741 86 86 ASN C C 174.1 0.2 1 742 86 86 ASN CA C 52.8 0.2 1 743 86 86 ASN CB C 40.4 0.2 1 744 86 86 ASN N N 114.0 0.2 1 745 86 86 ASN ND2 N 114.2 0.2 1 746 87 87 ILE H H 7.30 0.02 1 747 87 87 ILE HA H 4.32 0.02 1 748 87 87 ILE HB H 1.84 0.02 1 749 87 87 ILE HD1 H 0.82 0.02 1 750 87 87 ILE HG12 H 1.58 0.02 2 751 87 87 ILE HG13 H 1.26 0.02 2 752 87 87 ILE HG2 H 1.06 0.02 1 753 87 87 ILE C C 174.5 0.2 1 754 87 87 ILE CA C 60.4 0.2 1 755 87 87 ILE CB C 40.6 0.2 1 756 87 87 ILE CD1 C 14.2 0.2 1 757 87 87 ILE CG1 C 27.6 0.2 1 758 87 87 ILE CG2 C 18.8 0.2 1 759 87 87 ILE N N 119.3 0.2 1 760 88 88 HIS H H 9.14 0.02 1 761 88 88 HIS HA H 4.68 0.02 1 762 88 88 HIS HB2 H 3.20 0.02 2 763 88 88 HIS HB3 H 3.20 0.02 2 764 88 88 HIS HD2 H 7.04 0.02 1 765 88 88 HIS CA C 57.3 0.2 1 766 88 88 HIS CB C 30.2 0.2 1 767 88 88 HIS CD2 C 118.9 0. 1 768 88 88 HIS N N 125.0 0.2 1 769 89 89 ALA H H 7.60 0.02 1 770 89 89 ALA HA H 4.62 0.02 1 771 89 89 ALA HB H 1.36 0.02 1 772 89 89 ALA C C 174.3 0.2 1 773 89 89 ALA CA C 52.3 0.2 1 774 89 89 ALA CB C 21.3 0.2 1 775 89 89 ALA N N 120.1 0.2 1 776 90 90 PHE H H 8.83 0.02 1 777 90 90 PHE HA H 5.22 0.02 1 778 90 90 PHE HB2 H 3.22 0.02 2 779 90 90 PHE HB3 H 2.66 0.02 2 780 90 90 PHE HD1 H 7.13 0.02 3 781 90 90 PHE HD2 H 7.13 0.02 3 782 90 90 PHE HE1 H 6.89 0.02 3 783 90 90 PHE HE2 H 6.89 0.02 3 784 90 90 PHE HZ H 6.57 0.02 1 785 90 90 PHE C C 173.7 0.2 1 786 90 90 PHE CA C 57.2 0.2 1 787 90 90 PHE CB C 42.0 0.2 1 788 90 90 PHE CD1 C 131.9 0.2 3 789 90 90 PHE CD2 C 131.9 0.2 3 790 90 90 PHE CE1 C 130.2 0.2 3 791 90 90 PHE CE2 C 130.2 0.2 3 792 90 90 PHE CZ C 128.1 0.2 1 793 90 90 PHE N N 126.1 0.02 1 794 91 91 SER H H 8.32 0.02 1 795 91 91 SER HA H 4.73 0.02 1 796 91 91 SER HB2 H 3.92 0.02 2 797 91 91 SER HB3 H 3.87 0.02 2 798 91 91 SER HG H 1.95 0.02 1 799 91 91 SER C C 172.6 0.2 1 800 91 91 SER CA C 56.5 0.2 1 801 91 91 SER CB C 64.1 0.2 1 802 91 91 SER N N 123.1 0.2 1 803 92 92 MET H H 8.66 0.02 1 804 92 92 MET HA H 5.49 0.02 1 805 92 92 MET HB2 H 1.66 0.02 2 806 92 92 MET HB3 H 1.47 0.02 2 807 92 92 MET HG2 H 2.13 0.02 2 808 92 92 MET HG3 H 1.97 0.02 2 809 92 92 MET C C 174.3 0.2 1 810 92 92 MET CA C 53.6 0.2 1 811 92 92 MET CB C 37.5 0.2 1 812 92 92 MET CE C 19.0 0.2 1 813 92 92 MET CG C 31.2 0.2 1 814 92 92 MET N N 119.6 0.2 1 815 93 93 LYS H H 8.19 0.02 1 816 93 93 LYS HA H 4.45 0.02 1 817 93 93 LYS HB2 H 1.72 0.02 2 818 93 93 LYS HB3 H 1.67 0.02 2 819 93 93 LYS HD2 H 1.86 0.02 2 820 93 93 LYS HD3 H 1.72 0.02 2 821 93 93 LYS HE2 H 3.02 0.02 2 822 93 93 LYS HE3 H 3.02 0.02 2 823 93 93 LYS HG2 H 1.54 0.02 2 824 93 93 LYS HG3 H 1.48 0.02 2 825 93 93 LYS C C 174.4 0.2 1 826 93 93 LYS CA C 55.4 0.2 1 827 93 93 LYS CB C 34.7 0.2 1 828 93 93 LYS CD C 29.2 0.2 1 829 93 93 LYS CE C 42.5 0.2 1 830 93 93 LYS CG C 24.8 0.2 1 831 93 93 LYS N N 122.7 0.2 1 832 94 94 CYS H H 8.34 0.02 1 833 94 94 CYS HA H 4.96 0.02 1 834 94 94 CYS HB2 H 2.16 0.02 2 835 94 94 CYS HB3 H 2.16 0.02 2 836 94 94 CYS C C 173.6 0.2 1 837 94 94 CYS CA C 56.6 0.2 1 838 94 94 CYS CB C 29.8 0.2 1 839 94 94 CYS N N 120.3 0.2 1 840 95 95 HIS H H 9.04 0.02 1 841 95 95 HIS HA H 5.44 0.02 1 842 95 95 HIS HB2 H 3.55 0.02 2 843 95 95 HIS HB3 H 2.84 0.02 2 844 95 95 HIS C C 175.7 0.2 1 845 95 95 HIS CA C 53.6 0.2 1 846 95 95 HIS CB C 35.3 0.2 1 847 95 95 HIS N N 122.0 0.2 1 848 96 96 THR H H 8.91 0.02 1 849 96 96 THR HA H 5.15 0.02 1 850 96 96 THR HG2 H 1.40 0.02 1 851 96 96 THR CA C 60.1 0.2 1 852 96 96 THR CB C 67.6 0.2 1 853 96 96 THR CG2 C 22.2 0.2 1 854 96 96 THR N N 113.6 0.2 1 855 97 97 PRO HA H 4.06 0.02 1 856 97 97 PRO HB2 H 2.48 0.02 2 857 97 97 PRO HB3 H 2.03 0.02 2 858 97 97 PRO HD2 H 4.04 0.02 2 859 97 97 PRO HD3 H 3.40 0.02 2 860 97 97 PRO HG2 H 2.27 0.02 2 861 97 97 PRO HG3 H 2.06 0.02 2 862 97 97 PRO C C 178.6 0.2 1 863 97 97 PRO CA C 66.6 0.2 1 864 97 97 PRO CB C 31.6 0.2 1 865 97 97 PRO CD C 49.8 0.2 1 866 97 97 PRO CG C 27.9 0.2 1 867 98 98 LEU H H 8.41 0.02 1 868 98 98 LEU HA H 4.23 0.02 1 869 98 98 LEU HB2 H 1.76 0.02 2 870 98 98 LEU HB3 H 1.63 0.03 2 871 98 98 LEU HD1 H 1.00 0.02 2 872 98 98 LEU HD2 H 1.00 0.02 2 873 98 98 LEU C C 179.8 0.2 1 874 98 98 LEU CA C 58.2 0.2 1 875 98 98 LEU CB C 42.0 0.2 1 876 98 98 LEU CD1 C 24.4 0.2 2 877 98 98 LEU CD2 C 24.4 0.2 2 878 98 98 LEU N N 118.3 0.2 1 879 99 99 GLU H H 7.66 0.02 1 880 99 99 GLU HA H 3.90 0.02 1 881 99 99 GLU HB2 H 2.64 0.02 2 882 99 99 GLU HB3 H 2.08 0.02 2 883 99 99 GLU HG2 H 2.53 0.02 2 884 99 99 GLU HG3 H 2.43 0.02 2 885 99 99 GLU C C 180.2 0.2 1 886 99 99 GLU CA C 58.4 0.2 1 887 99 99 GLU CB C 30.4 0.2 1 888 99 99 GLU CG C 36.1 0.2 1 889 99 99 GLU N N 118.1 0.2 1 890 100 100 TYR H H 8.77 0.02 1 891 100 100 TYR HA H 3.86 0.02 1 892 100 100 TYR HB2 H 2.82 0.02 2 893 100 100 TYR HB3 H 3.01 0.02 2 894 100 100 TYR HD1 H 6.77 0.02 3 895 100 100 TYR HD2 H 6.77 0.02 3 896 100 100 TYR HE1 H 6.33 0.02 3 897 100 100 TYR HE2 H 6.33 0.02 3 898 100 100 TYR C C 176.8 0.2 1 899 100 100 TYR CA C 60.8 0.2 1 900 100 100 TYR CB C 39.2 0.2 1 901 100 100 TYR CD1 C 132.9 0.2 3 902 100 100 TYR CD2 C 132.9 0.2 3 903 100 100 TYR CE1 C 117.0 0.2 3 904 100 100 TYR CE2 C 117.0 0.2 3 905 100 100 TYR N N 120.1 0.2 1 906 101 101 ASP H H 8.10 0.02 1 907 101 101 ASP HA H 4.18 0.02 1 908 101 101 ASP HB2 H 2.77 0.02 2 909 101 101 ASP HB3 H 2.64 0.02 2 910 101 101 ASP C C 178.7 0.2 1 911 101 101 ASP CA C 57.3 0.2 1 912 101 101 ASP CB C 40.8 0.2 1 913 101 101 ASP N N 118.4 0.2 1 914 102 102 LYS H H 7.48 0.02 1 915 102 102 LYS HA H 4.07 0.02 1 916 102 102 LYS HB2 H 1.87 0.02 2 917 102 102 LYS HB3 H 1.87 0.02 2 918 102 102 LYS HD2 H 1.67 0.02 2 919 102 102 LYS HD3 H 1.67 0.02 2 920 102 102 LYS HE2 H 2.98 0.02 2 921 102 102 LYS HE3 H 2.98 0.02 2 922 102 102 LYS CA C 58.3 0.2 1 923 102 102 LYS CB C 32.3 0.2 1 924 102 102 LYS CD C 29.0 0.2 1 925 102 102 LYS CG C 24.8 0.2 1 926 102 102 LYS N N 117.5 0.2 1 927 103 103 LEU H H 7.58 0.02 1 928 103 103 LEU HA H 4.05 0.02 1 929 103 103 LEU HB2 H 1.55 0.02 2 930 103 103 LEU HB3 H 1.39 0.02 2 931 103 103 LEU HD1 H 0.73 0.02 2 932 103 103 LEU HD2 H 0.73 0.02 2 933 103 103 LEU HG H 0.59 0.02 1 934 103 103 LEU C C 178.7 0.2 1 935 103 103 LEU CA C 56.8 0.2 1 936 103 103 LEU CB C 42.0 0.2 1 937 103 103 LEU CD1 C 23.4 0.2 2 938 103 103 LEU CD2 C 23.4 0.2 2 939 103 103 LEU CG C 24.7 0.2 1 940 103 103 LEU N N 120.1 0.2 1 941 104 104 LYS H H 7.73 0.02 1 942 104 104 LYS HA H 3.96 0.02 1 943 104 104 LYS HB2 H 1.51 0.02 2 944 104 104 LYS HB3 H 1.51 0.02 2 945 104 104 LYS HD2 H 1.34 0.02 2 946 104 104 LYS HD3 H 1.34 0.02 2 947 104 104 LYS HE2 H 2.74 0.02 2 948 104 104 LYS HE3 H 2.65 0.02 2 949 104 104 LYS HG2 H 1.00 0.02 2 950 104 104 LYS HG3 H 1.00 0.02 2 951 104 104 LYS CA C 56.7 0.2 1 952 104 104 LYS CB C 31.7 0.2 1 953 104 104 LYS CD C 28.4 0.2 1 954 104 104 LYS CE C 41.8 0.2 1 955 104 104 LYS CG C 23.9 0.2 1 956 104 104 LYS N N 118.5 0.2 1 957 105 105 SER H H 7.79 0.02 1 958 105 105 SER HA H 4.33 0.02 1 959 105 105 SER HB2 H 3.89 0.02 2 960 105 105 SER HB3 H 3.89 0.02 2 961 105 105 SER C C 174.7 0.2 1 962 105 105 SER CA C 58.9 0.2 1 963 105 105 SER CB C 63.5 0.2 1 964 105 105 SER N N 114.9 0.2 1 965 106 106 LYS H H 8.00 0.02 1 966 106 106 LYS HA H 4.30 0.02 1 967 106 106 LYS HB2 H 1.81 0.02 2 968 106 106 LYS HB3 H 1.89 0.02 2 969 106 106 LYS HD2 H 1.67 0.02 2 970 106 106 LYS HD3 H 1.67 0.02 2 971 106 106 LYS HE2 H 2.98 0.02 2 972 106 106 LYS HE3 H 2.98 0.02 2 973 106 106 LYS HG2 H 1.47 0.02 2 974 106 106 LYS HG3 H 1.47 0.02 2 975 106 106 LYS C C 177.0 0.2 1 976 106 106 LYS CA C 56.6 0.2 1 977 106 106 LYS CB C 32.8 0.2 1 978 106 106 LYS CG C 24.2 0.2 1 979 106 106 LYS N N 122.4 0.2 1 980 107 107 GLY H H 8.31 0.02 1 981 107 107 GLY HA2 H 3.99 0.02 2 982 107 107 GLY HA3 H 3.99 0.02 2 983 107 107 GLY CA C 45.3 0.2 1 984 107 107 GLY N N 110.0 0.2 1 985 108 108 SER H H 7.89 0.02 1 986 108 108 SER HA H 4.28 0.02 1 987 108 108 SER HB2 H 3.85 0.02 2 988 108 108 SER HB3 H 3.85 0.02 2 989 108 108 SER CA C 59.9 0.2 1 990 108 108 SER CB C 64.8 0.2 1 991 108 108 SER N N 121.2 0.2 1 stop_ save_