data_15702 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of Bordatella pertussis protein BP2786, a Mth938-like domain: Northeast Structural Genomics Consortium target BeR31 ; _BMRB_accession_number 15702 _BMRB_flat_file_name bmr15702.str _Entry_type original _Submission_date 2008-04-01 _Accession_date 2008-04-01 _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 Ho Chi K. . 3 Nwosu Chioma . . 4 Maglaqui Melissa . . 5 Xiao Rong . . 6 Liu Jinfeng . . 7 Baran Michael C. . 8 Swapna G.V.T. . . 9 Acton Thomas B. . 10 Rost Burkhard . . 11 Montelione Gaetano T. . 12 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" 651 "13C chemical shifts" 532 "15N chemical shifts" 132 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-26 update BMRB 'update entity name' 2009-10-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of Bordatella pertussis protein BP2786' _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 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 BP2786 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BP2786 $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 BP2786 _Molecular_mass 15800 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 158 _Mol_residue_sequence ; MKLHTDPATALNTVTAYGDG YIEVNQVRFSHAIAFAPEGP VASWPVQRPADITASLLQQA AGLAEVVRDPLAFLDEPEAG AGARPANAPEVLLVGTGRRQ HLLGPEQVRPLLAMGVGVEA MDTQAAARTYNILMAEGRRV VVALLPDGDSLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 LEU 4 HIS 5 THR 6 ASP 7 PRO 8 ALA 9 THR 10 ALA 11 LEU 12 ASN 13 THR 14 VAL 15 THR 16 ALA 17 TYR 18 GLY 19 ASP 20 GLY 21 TYR 22 ILE 23 GLU 24 VAL 25 ASN 26 GLN 27 VAL 28 ARG 29 PHE 30 SER 31 HIS 32 ALA 33 ILE 34 ALA 35 PHE 36 ALA 37 PRO 38 GLU 39 GLY 40 PRO 41 VAL 42 ALA 43 SER 44 TRP 45 PRO 46 VAL 47 GLN 48 ARG 49 PRO 50 ALA 51 ASP 52 ILE 53 THR 54 ALA 55 SER 56 LEU 57 LEU 58 GLN 59 GLN 60 ALA 61 ALA 62 GLY 63 LEU 64 ALA 65 GLU 66 VAL 67 VAL 68 ARG 69 ASP 70 PRO 71 LEU 72 ALA 73 PHE 74 LEU 75 ASP 76 GLU 77 PRO 78 GLU 79 ALA 80 GLY 81 ALA 82 GLY 83 ALA 84 ARG 85 PRO 86 ALA 87 ASN 88 ALA 89 PRO 90 GLU 91 VAL 92 LEU 93 LEU 94 VAL 95 GLY 96 THR 97 GLY 98 ARG 99 ARG 100 GLN 101 HIS 102 LEU 103 LEU 104 GLY 105 PRO 106 GLU 107 GLN 108 VAL 109 ARG 110 PRO 111 LEU 112 LEU 113 ALA 114 MET 115 GLY 116 VAL 117 GLY 118 VAL 119 GLU 120 ALA 121 MET 122 ASP 123 THR 124 GLN 125 ALA 126 ALA 127 ALA 128 ARG 129 THR 130 TYR 131 ASN 132 ILE 133 LEU 134 MET 135 ALA 136 GLU 137 GLY 138 ARG 139 ARG 140 VAL 141 VAL 142 VAL 143 ALA 144 LEU 145 LEU 146 PRO 147 ASP 148 GLY 149 ASP 150 SER 151 LEU 152 GLU 153 HIS 154 HIS 155 HIS 156 HIS 157 HIS 158 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-21 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 2K2E "Solution Nmr Structure Of Bordetella Pertussis Protein Bp2786, A Mth938-Like Domain. Northeast Structural Genomics Consortium T" 100.00 158 100.00 100.00 1.27e-107 PDB 3CPK "Crystal Structure Of The Q7w7n7_borpa Protein From Bordetella Parapertussis. Northeast Structural Genomics Consortium Target Be" 94.30 150 97.99 97.99 1.18e-96 DBJ BAO68551 "hypothetical protein BBS798_1825 [Bordetella bronchiseptica]" 94.94 150 100.00 100.00 1.16e-100 EMBL CAE32421 "conserved hypothetical protein [Bordetella bronchiseptica RB50]" 94.94 150 99.33 100.00 4.86e-100 EMBL CAE37772 "conserved hypothetical protein [Bordetella parapertussis]" 94.94 150 100.00 100.00 1.16e-100 EMBL CAE43059 "conserved hypothetical protein [Bordetella pertussis Tohama I]" 94.94 150 100.00 100.00 1.16e-100 EMBL CCJ49135 "conserved hypothetical protein [Bordetella parapertussis Bpp5]" 94.94 150 100.00 100.00 1.16e-100 EMBL CCJ53508 "conserved hypothetical protein [Bordetella bronchiseptica 253]" 94.94 150 100.00 100.00 1.16e-100 GB AEE67991 "hypothetical protein BPTD_2739 [Bordetella pertussis CS]" 94.94 150 100.00 100.00 1.16e-100 GB AIW91535 "hypothetical protein B1917_1068 [Bordetella pertussis B1917]" 94.94 150 100.00 100.00 1.16e-100 GB AIW96550 "hypothetical protein B1920_2798 [Bordetella pertussis B1920]" 94.94 150 100.00 100.00 1.16e-100 GB AJB27175 "hypothetical protein Q425_25920 [Bordetella pertussis 137]" 94.94 150 100.00 100.00 1.16e-100 GB ALH48586 "hypothetical protein B1838_1070 [Bordetella pertussis]" 94.94 150 100.00 100.00 1.16e-100 REF NP_881386 "hypothetical protein BP2786 [Bordetella pertussis Tohama I]" 94.94 150 100.00 100.00 1.16e-100 REF WP_003813077 "MULTISPECIES: hypothetical protein [Bordetella]" 94.94 150 100.00 100.00 1.16e-100 REF WP_010926333 "hypothetical protein [Bordetella bronchiseptica]" 94.94 150 99.33 100.00 4.86e-100 REF WP_033453456 "hypothetical protein [Bordetella bronchiseptica]" 94.94 150 99.33 100.00 3.58e-100 REF WP_033462228 "hypothetical protein [Bordetella bronchiseptica]" 94.94 150 98.00 99.33 3.59e-99 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 $entity 'Bordetella pertussis' 520 Bacteria . Bordatella pertussis 'Tohama I' BP2786 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli . pET21 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 . mM . 'sodium chloride' 100 mM 'natural abundance' MES 20 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'calcium chloride' 5 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 $entity . mM . 'sodium chloride' 100 mM 'natural abundance' MES 20 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version 97 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version . loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task refinement 'structure analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement '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 'structure solution' 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_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_4D_1H-13C-13C-1H_HMQC-NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 1H-13C-13C-1H HMQC-NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _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_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 135 . 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_CHEMSHIFTS _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Felix $SPARKY stop_ loop_ _Experiment_label '3D HCCH-TOCSY' '3D HCCH-COSY' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' 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 BP2786 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HE H 2.07 0.02 1 2 1 1 MET CE C 16.7 0.2 1 3 4 4 HIS C C 174.8 0.2 1 4 4 4 HIS CA C 55.9 0.2 1 5 4 4 HIS CB C 30.0 0.2 1 6 5 5 THR H H 7.99 0.02 1 7 5 5 THR C C 173.8 0.2 1 8 5 5 THR CA C 61.5 0.2 1 9 5 5 THR CB C 69.9 0.2 1 10 5 5 THR N N 115.3 0.2 1 11 6 6 ASP H H 8.37 0.02 1 12 6 6 ASP HA H 4.86 0.02 1 13 6 6 ASP HB2 H 2.50 0.02 2 14 6 6 ASP HB3 H 2.75 0.02 2 15 6 6 ASP CA C 52.5 0.2 1 16 6 6 ASP CB C 41.1 0.2 1 17 6 6 ASP N N 124.4 0.2 1 18 7 7 PRO HA H 4.35 0.02 1 19 7 7 PRO HB2 H 1.86 0.02 2 20 7 7 PRO HB3 H 2.23 0.02 2 21 7 7 PRO HD2 H 3.76 0.02 2 22 7 7 PRO HG2 H 1.94 0.02 2 23 7 7 PRO HG3 H 1.99 0.02 2 24 7 7 PRO C C 176.9 0.2 1 25 7 7 PRO CA C 63.5 0.2 1 26 7 7 PRO CB C 32.1 0.2 1 27 7 7 PRO CD C 50.5 0.2 1 28 7 7 PRO CG C 27.5 0.2 1 29 8 8 ALA H H 8.42 0.02 1 30 8 8 ALA HA H 4.26 0.02 1 31 8 8 ALA HB H 1.36 0.02 1 32 8 8 ALA C C 178.1 0.2 1 33 8 8 ALA CA C 52.9 0.2 1 34 8 8 ALA CB C 19.2 0.2 1 35 8 8 ALA N N 122.7 0.2 1 36 9 9 THR H H 7.88 0.02 1 37 9 9 THR HA H 4.23 0.02 1 38 9 9 THR HB H 4.15 0.02 1 39 9 9 THR HG2 H 1.16 0.02 1 40 9 9 THR C C 173.8 0.2 1 41 9 9 THR CA C 61.7 0.2 1 42 9 9 THR CB C 69.7 0.2 1 43 9 9 THR CG2 C 21.4 0.2 1 44 9 9 THR N N 112.9 0.2 1 45 10 10 ALA H H 8.16 0.02 1 46 10 10 ALA HA H 4.34 0.02 1 47 10 10 ALA HB H 1.33 0.02 1 48 10 10 ALA C C 177.0 0.2 1 49 10 10 ALA CA C 52.3 0.2 1 50 10 10 ALA CB C 19.4 0.2 1 51 10 10 ALA N N 127.0 0.2 1 52 11 11 LEU H H 8.04 0.02 1 53 11 11 LEU HA H 4.64 0.02 1 54 11 11 LEU HB2 H 1.50 0.02 2 55 11 11 LEU HB3 H 1.64 0.02 2 56 11 11 LEU HD1 H 0.88 0.02 1 57 11 11 LEU HD2 H 0.78 0.02 1 58 11 11 LEU C C 178.3 0.2 1 59 11 11 LEU CA C 54.0 0.2 1 60 11 11 LEU CB C 42.9 0.2 1 61 11 11 LEU CD1 C 25.8 0.2 1 62 11 11 LEU CD2 C 22.9 0.2 1 63 11 11 LEU N N 121.5 0.2 1 64 12 12 ASN H H 9.70 0.02 1 65 12 12 ASN HA H 4.76 0.02 1 66 12 12 ASN HB2 H 1.87 0.02 2 67 12 12 ASN HB3 H 3.07 0.02 2 68 12 12 ASN C C 174.7 0.2 1 69 12 12 ASN CA C 54.1 0.2 1 70 12 12 ASN CB C 38.1 0.2 1 71 12 12 ASN N N 121.5 0.2 1 72 13 13 THR H H 8.71 0.02 1 73 13 13 THR HA H 4.76 0.02 1 74 13 13 THR HB H 4.02 0.02 1 75 13 13 THR HG2 H 1.10 0.02 1 76 13 13 THR C C 173.6 0.2 1 77 13 13 THR CA C 61.9 0.2 1 78 13 13 THR CB C 71.5 0.2 1 79 13 13 THR CG2 C 20.4 0.2 1 80 13 13 THR N N 121.8 0.2 1 81 14 14 VAL H H 9.50 0.02 1 82 14 14 VAL HA H 4.66 0.02 1 83 14 14 VAL HB H 2.34 0.02 1 84 14 14 VAL HG1 H 1.12 0.02 1 85 14 14 VAL HG2 H 1.11 0.02 1 86 14 14 VAL C C 177.0 0.2 1 87 14 14 VAL CA C 63.8 0.2 1 88 14 14 VAL CB C 30.6 0.2 1 89 14 14 VAL CG1 C 22.1 0.2 1 90 14 14 VAL CG2 C 22.3 0.2 1 91 14 14 VAL N N 126.7 0.2 1 92 15 15 THR H H 8.90 0.02 1 93 15 15 THR HA H 4.30 0.02 1 94 15 15 THR HB H 4.38 0.02 1 95 15 15 THR HG2 H 1.24 0.02 1 96 15 15 THR C C 174.9 0.2 1 97 15 15 THR CA C 62.8 0.2 1 98 15 15 THR CB C 68.7 0.2 1 99 15 15 THR CG2 C 22.4 0.2 1 100 15 15 THR N N 122.0 0.2 1 101 16 16 ALA H H 7.96 0.02 1 102 16 16 ALA HA H 4.36 0.02 1 103 16 16 ALA HB H 1.44 0.02 1 104 16 16 ALA C C 174.4 0.2 1 105 16 16 ALA CA C 52.6 0.2 1 106 16 16 ALA CB C 21.9 0.2 1 107 16 16 ALA N N 120.9 0.2 1 108 17 17 TYR H H 7.79 0.02 1 109 17 17 TYR HA H 4.39 0.02 1 110 17 17 TYR HB2 H 2.93 0.02 2 111 17 17 TYR HB3 H 3.00 0.02 2 112 17 17 TYR HD1 H 6.75 0.02 3 113 17 17 TYR HE1 H 6.68 0.02 3 114 17 17 TYR C C 173.0 0.2 1 115 17 17 TYR CA C 56.4 0.2 1 116 17 17 TYR CB C 39.7 0.2 1 117 17 17 TYR CD1 C 133.0 0.2 3 118 17 17 TYR CE1 C 117.9 0.2 3 119 17 17 TYR N N 114.8 0.2 1 120 18 18 GLY H H 7.03 0.02 1 121 18 18 GLY HA2 H 3.21 0.02 2 122 18 18 GLY HA3 H 3.90 0.02 2 123 18 18 GLY C C 172.2 0.2 1 124 18 18 GLY CA C 44.9 0.2 1 125 18 18 GLY N N 108.6 0.2 1 126 19 19 ASP H H 8.41 0.02 1 127 19 19 ASP HA H 4.32 0.02 1 128 19 19 ASP HB2 H 2.54 0.02 2 129 19 19 ASP HB3 H 2.71 0.02 2 130 19 19 ASP C C 176.5 0.2 1 131 19 19 ASP CA C 55.6 0.2 1 132 19 19 ASP CB C 39.5 0.2 1 133 19 19 ASP N N 120.4 0.2 1 134 20 20 GLY H H 8.67 0.02 1 135 20 20 GLY HA2 H 3.67 0.02 2 136 20 20 GLY HA3 H 4.21 0.02 2 137 20 20 GLY C C 173.9 0.2 1 138 20 20 GLY CA C 45.8 0.2 1 139 20 20 GLY N N 113.5 0.2 1 140 21 21 TYR H H 7.53 0.02 1 141 21 21 TYR HA H 5.48 0.02 1 142 21 21 TYR HB2 H 2.58 0.02 2 143 21 21 TYR HB3 H 2.85 0.02 2 144 21 21 TYR HD1 H 6.54 0.02 3 145 21 21 TYR HE1 H 6.42 0.02 3 146 21 21 TYR C C 172.8 0.2 1 147 21 21 TYR CA C 56.7 0.2 1 148 21 21 TYR CB C 41.4 0.2 1 149 21 21 TYR CD1 C 133.1 0.2 3 150 21 21 TYR CE1 C 117.3 0.2 3 151 21 21 TYR N N 114.3 0.2 1 152 22 22 ILE H H 8.78 0.02 1 153 22 22 ILE HA H 4.35 0.02 1 154 22 22 ILE HB H 1.76 0.02 1 155 22 22 ILE HD1 H 0.77 0.02 1 156 22 22 ILE HG12 H 1.21 0.02 2 157 22 22 ILE HG13 H 1.44 0.02 2 158 22 22 ILE HG2 H 0.98 0.02 1 159 22 22 ILE C C 173.8 0.2 1 160 22 22 ILE CA C 60.2 0.2 1 161 22 22 ILE CB C 41.7 0.2 1 162 22 22 ILE CD1 C 14.1 0.2 1 163 22 22 ILE CG1 C 27.7 0.2 1 164 22 22 ILE CG2 C 19.2 0.2 1 165 22 22 ILE N N 119.3 0.2 1 166 23 23 GLU H H 9.01 0.02 1 167 23 23 GLU HA H 5.68 0.02 1 168 23 23 GLU HB2 H 1.67 0.02 2 169 23 23 GLU HB3 H 1.87 0.02 2 170 23 23 GLU HG2 H 1.57 0.02 2 171 23 23 GLU HG3 H 1.80 0.02 2 172 23 23 GLU C C 175.0 0.2 1 173 23 23 GLU CA C 54.3 0.2 1 174 23 23 GLU CB C 33.5 0.2 1 175 23 23 GLU CG C 37.7 0.2 1 176 23 23 GLU N N 127.8 0.2 1 177 24 24 VAL H H 8.98 0.02 1 178 24 24 VAL HA H 4.84 0.02 1 179 24 24 VAL HB H 1.81 0.02 1 180 24 24 VAL HG1 H 0.07 0.02 1 181 24 24 VAL HG2 H 0.34 0.02 1 182 24 24 VAL C C 177.3 0.2 1 183 24 24 VAL CA C 60.6 0.2 1 184 24 24 VAL CB C 33.6 0.2 1 185 24 24 VAL CG1 C 20.1 0.2 1 186 24 24 VAL CG2 C 21.9 0.2 1 187 24 24 VAL N N 125.4 0.2 1 188 25 25 ASN H H 9.34 0.02 1 189 25 25 ASN HA H 4.34 0.02 1 190 25 25 ASN HB2 H 2.98 0.02 2 191 25 25 ASN HB3 H 3.05 0.02 2 192 25 25 ASN C C 173.8 0.2 1 193 25 25 ASN CA C 54.6 0.2 1 194 25 25 ASN CB C 36.6 0.2 1 195 25 25 ASN N N 127.8 0.2 1 196 26 26 GLN H H 7.92 0.02 1 197 26 26 GLN HA H 3.67 0.02 1 198 26 26 GLN HB2 H 2.25 0.02 2 199 26 26 GLN HB3 H 2.42 0.02 2 200 26 26 GLN HG2 H 2.21 0.02 2 201 26 26 GLN HG3 H 2.23 0.02 2 202 26 26 GLN C C 174.4 0.2 1 203 26 26 GLN CA C 58.1 0.2 1 204 26 26 GLN CB C 26.5 0.2 1 205 26 26 GLN CG C 35.1 0.2 1 206 26 26 GLN N N 104.1 0.2 1 207 27 27 VAL H H 7.85 0.02 1 208 27 27 VAL HA H 3.90 0.02 1 209 27 27 VAL HB H 2.07 0.02 1 210 27 27 VAL HG1 H 0.37 0.02 1 211 27 27 VAL HG2 H 0.87 0.02 1 212 27 27 VAL C C 174.2 0.2 1 213 27 27 VAL CA C 62.1 0.2 1 214 27 27 VAL CB C 32.5 0.2 1 215 27 27 VAL CG1 C 21.3 0.2 1 216 27 27 VAL CG2 C 21.2 0.2 1 217 27 27 VAL N N 123.1 0.2 1 218 28 28 ARG H H 8.43 0.02 1 219 28 28 ARG HA H 4.32 0.02 1 220 28 28 ARG HB2 H 1.41 0.02 2 221 28 28 ARG HB3 H 1.56 0.02 2 222 28 28 ARG C C 175.2 0.2 1 223 28 28 ARG CA C 57.1 0.2 1 224 28 28 ARG CB C 31.3 0.2 1 225 28 28 ARG N N 126.2 0.2 1 226 29 29 PHE H H 9.29 0.02 1 227 29 29 PHE HA H 4.58 0.02 1 228 29 29 PHE HB2 H 2.45 0.02 2 229 29 29 PHE HB3 H 2.97 0.02 2 230 29 29 PHE HD1 H 7.13 0.02 3 231 29 29 PHE HE1 H 7.20 0.02 3 232 29 29 PHE C C 175.8 0.2 1 233 29 29 PHE CA C 57.7 0.2 1 234 29 29 PHE CB C 42.0 0.2 1 235 29 29 PHE CD1 C 132.7 0.2 3 236 29 29 PHE CE1 C 131.1 0.2 3 237 29 29 PHE N N 123.9 0.2 1 238 30 30 SER H H 8.95 0.02 1 239 30 30 SER HA H 5.13 0.02 1 240 30 30 SER HB2 H 4.00 0.02 2 241 30 30 SER HB3 H 4.05 0.02 2 242 30 30 SER C C 172.9 0.2 1 243 30 30 SER CA C 57.0 0.2 1 244 30 30 SER CB C 63.2 0.2 1 245 30 30 SER N N 119.4 0.2 1 246 31 31 HIS H H 7.17 0.02 1 247 31 31 HIS HA H 4.84 0.02 1 248 31 31 HIS HB2 H 3.39 0.02 2 249 31 31 HIS HB3 H 3.47 0.02 2 250 31 31 HIS C C 171.9 0.2 1 251 31 31 HIS CA C 53.2 0.2 1 252 31 31 HIS CB C 31.1 0.2 1 253 31 31 HIS N N 114.6 0.2 1 254 32 32 ALA H H 8.93 0.02 1 255 32 32 ALA HA H 5.05 0.02 1 256 32 32 ALA HB H 2.08 0.02 1 257 32 32 ALA C C 179.0 0.2 1 258 32 32 ALA CA C 53.7 0.2 1 259 32 32 ALA CB C 20.7 0.2 1 260 32 32 ALA N N 120.2 0.2 1 261 33 33 ILE H H 8.28 0.02 1 262 33 33 ILE HA H 5.52 0.02 1 263 33 33 ILE HB H 1.56 0.02 1 264 33 33 ILE HD1 H 0.41 0.02 1 265 33 33 ILE HG12 H 1.18 0.02 2 266 33 33 ILE HG13 H 1.28 0.02 2 267 33 33 ILE HG2 H 0.51 0.02 1 268 33 33 ILE C C 173.4 0.2 1 269 33 33 ILE CA C 59.5 0.2 1 270 33 33 ILE CB C 44.5 0.2 1 271 33 33 ILE CD1 C 14.9 0.2 1 272 33 33 ILE CG2 C 18.7 0.2 1 273 33 33 ILE N N 115.8 0.2 1 274 34 34 ALA H H 8.90 0.02 1 275 34 34 ALA HA H 5.29 0.02 1 276 34 34 ALA HB H 0.76 0.02 1 277 34 34 ALA C C 176.1 0.2 1 278 34 34 ALA CA C 51.1 0.2 1 279 34 34 ALA CB C 21.9 0.2 1 280 34 34 ALA N N 121.6 0.2 1 281 35 35 PHE H H 8.58 0.02 1 282 35 35 PHE HA H 4.74 0.02 1 283 35 35 PHE HB2 H 3.02 0.02 2 284 35 35 PHE HB3 H 3.36 0.02 2 285 35 35 PHE HD1 H 6.62 0.02 3 286 35 35 PHE HE1 H 6.39 0.02 3 287 35 35 PHE HZ H 6.34 0.02 1 288 35 35 PHE C C 170.0 0.2 1 289 35 35 PHE CA C 57.1 0.2 1 290 35 35 PHE CB C 39.7 0.2 1 291 35 35 PHE CD1 C 132.2 0.2 3 292 35 35 PHE CE1 C 130.2 0.2 3 293 35 35 PHE CZ C 129.2 0.2 1 294 35 35 PHE N N 116.6 0.2 1 295 36 36 ALA H H 8.73 0.02 1 296 36 36 ALA HA H 5.17 0.02 1 297 36 36 ALA HB H 1.65 0.02 1 298 36 36 ALA CA C 49.1 0.2 1 299 36 36 ALA CB C 20.5 0.2 1 300 36 36 ALA N N 123.4 0.2 1 301 37 37 PRO HA H 4.74 0.02 1 302 37 37 PRO HB2 H 2.05 0.02 2 303 37 37 PRO HB3 H 2.48 0.02 2 304 37 37 PRO HD2 H 3.96 0.02 2 305 37 37 PRO HD3 H 4.63 0.02 2 306 37 37 PRO C C 176.5 0.2 1 307 37 37 PRO CA C 66.2 0.2 1 308 37 37 PRO CB C 33.6 0.2 1 309 37 37 PRO CD C 51.0 0.2 1 310 38 38 GLU H H 7.45 0.02 1 311 38 38 GLU HA H 4.79 0.02 1 312 38 38 GLU HB2 H 1.89 0.02 2 313 38 38 GLU HB3 H 2.04 0.02 2 314 38 38 GLU HG2 H 2.17 0.02 2 315 38 38 GLU HG3 H 2.19 0.02 2 316 38 38 GLU C C 177.3 0.2 1 317 38 38 GLU CA C 54.2 0.2 1 318 38 38 GLU CB C 32.6 0.2 1 319 38 38 GLU CG C 37.0 0.2 1 320 38 38 GLU N N 110.1 0.2 1 321 39 39 GLY H H 8.60 0.02 1 322 39 39 GLY HA2 H 3.92 0.02 2 323 39 39 GLY HA3 H 4.44 0.02 2 324 39 39 GLY CA C 44.4 0.2 1 325 39 39 GLY N N 109.5 0.2 1 326 40 40 PRO HA H 4.55 0.02 1 327 40 40 PRO HB2 H 1.82 0.02 2 328 40 40 PRO HB3 H 2.28 0.02 2 329 40 40 PRO HD2 H 3.62 0.02 2 330 40 40 PRO HD3 H 3.76 0.02 2 331 40 40 PRO C C 177.1 0.2 1 332 40 40 PRO CA C 62.5 0.2 1 333 40 40 PRO CB C 32.7 0.2 1 334 41 41 VAL H H 8.53 0.02 1 335 41 41 VAL HA H 3.90 0.02 1 336 41 41 VAL HB H 1.70 0.02 1 337 41 41 VAL HG1 H -0.02 0.02 1 338 41 41 VAL HG2 H 0.30 0.02 1 339 41 41 VAL C C 175.2 0.2 1 340 41 41 VAL CA C 63.0 0.2 1 341 41 41 VAL CB C 31.1 0.2 1 342 41 41 VAL CG1 C 21.9 0.2 1 343 41 41 VAL CG2 C 20.1 0.2 1 344 41 41 VAL N N 123.0 0.2 1 345 42 42 ALA H H 8.32 0.02 1 346 42 42 ALA HA H 4.75 0.02 1 347 42 42 ALA HB H 1.49 0.02 1 348 42 42 ALA C C 177.4 0.2 1 349 42 42 ALA CA C 50.8 0.2 1 350 42 42 ALA CB C 21.4 0.2 1 351 42 42 ALA N N 131.3 0.2 1 352 43 43 SER H H 8.66 0.02 1 353 43 43 SER HA H 4.69 0.02 1 354 43 43 SER HB2 H 3.81 0.02 2 355 43 43 SER HB3 H 3.84 0.02 2 356 43 43 SER CA C 59.0 0.2 1 357 43 43 SER CB C 62.8 0.2 1 358 43 43 SER N N 115.4 0.2 1 359 44 44 TRP HA H 5.47 0.02 1 360 44 44 TRP HB2 H 2.53 0.02 2 361 44 44 TRP HB3 H 3.29 0.02 2 362 44 44 TRP HD1 H 7.47 0.02 1 363 44 44 TRP HE1 H 9.71 0.02 1 364 44 44 TRP HE3 H 7.19 0.02 1 365 44 44 TRP HH2 H 6.66 0.02 1 366 44 44 TRP HZ2 H 6.70 0.02 1 367 44 44 TRP HZ3 H 6.56 0.02 1 368 44 44 TRP CA C 52.2 0.2 1 369 44 44 TRP CB C 31.0 0.2 1 370 44 44 TRP CD1 C 124.8 0.2 1 371 44 44 TRP CE3 C 121.3 0.2 1 372 44 44 TRP CH2 C 123.9 0.2 1 373 44 44 TRP CZ2 C 112.2 0.2 1 374 44 44 TRP CZ3 C 121.4 0.2 1 375 44 44 TRP NE1 N 127.9 0.2 1 376 45 45 PRO HA H 4.55 0.02 1 377 45 45 PRO HB2 H 1.71 0.02 2 378 45 45 PRO HB3 H 2.16 0.02 2 379 45 45 PRO HD2 H 3.43 0.02 2 380 45 45 PRO HD3 H 3.72 0.02 2 381 45 45 PRO C C 173.0 0.2 1 382 45 45 PRO CA C 63.3 0.2 1 383 45 45 PRO CB C 27.8 0.2 1 384 45 45 PRO CD C 51.1 0.2 1 385 46 46 VAL H H 8.39 0.02 1 386 46 46 VAL HA H 3.77 0.02 1 387 46 46 VAL HB H 0.95 0.02 1 388 46 46 VAL HG1 H -0.01 0.02 1 389 46 46 VAL HG2 H -0.59 0.02 1 390 46 46 VAL C C 174.1 0.2 1 391 46 46 VAL CA C 61.1 0.2 1 392 46 46 VAL CB C 35.2 0.2 1 393 46 46 VAL CG1 C 21.6 0.2 1 394 46 46 VAL CG2 C 20.5 0.2 1 395 46 46 VAL N N 124.3 0.2 1 396 47 47 GLN H H 8.97 0.02 1 397 47 47 GLN HA H 4.43 0.02 1 398 47 47 GLN HB2 H 1.95 0.02 2 399 47 47 GLN HB3 H 2.10 0.02 2 400 47 47 GLN HG2 H 2.28 0.02 2 401 47 47 GLN HG3 H 2.30 0.02 2 402 47 47 GLN C C 175.1 0.2 1 403 47 47 GLN CA C 56.4 0.2 1 404 47 47 GLN CB C 30.9 0.2 1 405 47 47 GLN N N 122.0 0.2 1 406 48 48 ARG H H 7.72 0.02 1 407 48 48 ARG HA H 4.75 0.02 1 408 48 48 ARG HB2 H 1.63 0.02 2 409 48 48 ARG HB3 H 1.90 0.02 2 410 48 48 ARG HD2 H 3.11 0.02 2 411 48 48 ARG HD3 H 3.15 0.02 2 412 48 48 ARG HG2 H 1.27 0.02 2 413 48 48 ARG HG3 H 1.58 0.02 2 414 48 48 ARG CA C 52.8 0.2 1 415 48 48 ARG CB C 30.5 0.2 1 416 48 48 ARG CG C 26.1 0.2 1 417 48 48 ARG N N 116.6 0.2 1 418 49 49 PRO HA H 3.75 0.02 1 419 49 49 PRO HB2 H 1.44 0.02 2 420 49 49 PRO HB3 H 1.71 0.02 2 421 49 49 PRO HD2 H 3.49 0.02 2 422 49 49 PRO HD3 H 3.69 0.02 2 423 49 49 PRO C C 177.5 0.2 1 424 49 49 PRO CA C 65.4 0.2 1 425 49 49 PRO CB C 30.7 0.2 1 426 49 49 PRO CD C 50.1 0.2 1 427 50 50 ALA H H 7.96 0.02 1 428 50 50 ALA HA H 4.01 0.02 1 429 50 50 ALA HB H 1.26 0.02 1 430 50 50 ALA C C 177.3 0.2 1 431 50 50 ALA CA C 53.8 0.2 1 432 50 50 ALA CB C 18.5 0.2 1 433 50 50 ALA N N 117.2 0.2 1 434 51 51 ASP H H 7.57 0.02 1 435 51 51 ASP HA H 4.41 0.02 1 436 51 51 ASP HB2 H 2.69 0.02 2 437 51 51 ASP HB3 H 2.80 0.02 2 438 51 51 ASP C C 176.0 0.2 1 439 51 51 ASP CA C 54.2 0.2 1 440 51 51 ASP CB C 41.9 0.2 1 441 51 51 ASP N N 114.8 0.2 1 442 52 52 ILE H H 7.29 0.02 1 443 52 52 ILE HA H 3.10 0.02 1 444 52 52 ILE HB H 1.76 0.02 1 445 52 52 ILE HD1 H 0.86 0.02 1 446 52 52 ILE HG12 H 1.63 0.02 2 447 52 52 ILE HG13 H 1.65 0.02 2 448 52 52 ILE HG2 H 0.85 0.02 1 449 52 52 ILE C C 174.8 0.2 1 450 52 52 ILE CA C 65.1 0.2 1 451 52 52 ILE CB C 37.1 0.2 1 452 52 52 ILE CD1 C 13.6 0.2 1 453 52 52 ILE CG1 C 29.5 0.2 1 454 52 52 ILE CG2 C 18.3 0.2 1 455 52 52 ILE N N 117.7 0.2 1 456 53 53 THR H H 6.56 0.02 1 457 53 53 THR HA H 4.72 0.02 1 458 53 53 THR HB H 4.68 0.02 1 459 53 53 THR HG2 H 1.21 0.02 1 460 53 53 THR C C 174.6 0.2 1 461 53 53 THR CA C 58.5 0.2 1 462 53 53 THR CB C 72.9 0.2 1 463 53 53 THR CG2 C 21.3 0.2 1 464 53 53 THR N N 117.3 0.2 1 465 54 54 ALA H H 9.34 0.02 1 466 54 54 ALA HA H 4.46 0.02 1 467 54 54 ALA HB H 1.53 0.02 1 468 54 54 ALA C C 167.4 0.2 1 469 54 54 ALA CA C 55.8 0.2 1 470 54 54 ALA CB C 18.2 0.2 1 471 54 54 ALA N N 123.8 0.2 1 472 55 55 SER H H 8.53 0.02 1 473 55 55 SER HA H 4.28 0.02 1 474 55 55 SER HB2 H 3.82 0.02 2 475 55 55 SER HB3 H 3.88 0.02 2 476 55 55 SER HG H 5.66 0.02 1 477 55 55 SER C C 177.7 0.2 1 478 55 55 SER CA C 61.6 0.2 1 479 55 55 SER CB C 62.6 0.2 1 480 55 55 SER N N 112.6 0.2 1 481 56 56 LEU H H 7.81 0.02 1 482 56 56 LEU HA H 4.28 0.02 1 483 56 56 LEU HB2 H 1.21 0.02 2 484 56 56 LEU HB3 H 1.76 0.02 2 485 56 56 LEU HD1 H 0.68 0.02 1 486 56 56 LEU HD2 H 0.58 0.02 1 487 56 56 LEU HG H 1.52 0.02 1 488 56 56 LEU C C 168.1 0.2 1 489 56 56 LEU CA C 57.9 0.2 1 490 56 56 LEU CB C 42.1 0.2 1 491 56 56 LEU CD1 C 25.9 0.2 1 492 56 56 LEU CD2 C 22.9 0.2 1 493 56 56 LEU CG C 27.6 0.2 1 494 56 56 LEU N N 122.5 0.2 1 495 57 57 LEU H H 8.49 0.02 1 496 57 57 LEU HA H 4.18 0.02 1 497 57 57 LEU HB2 H 1.21 0.02 2 498 57 57 LEU HB3 H 2.21 0.02 2 499 57 57 LEU HD1 H 0.78 0.02 1 500 57 57 LEU HD2 H 0.83 0.02 1 501 57 57 LEU HG H 1.86 0.02 1 502 57 57 LEU C C 178.0 0.2 1 503 57 57 LEU CA C 58.3 0.2 1 504 57 57 LEU CB C 41.2 0.2 1 505 57 57 LEU CD1 C 26.6 0.2 1 506 57 57 LEU CD2 C 23.8 0.2 1 507 57 57 LEU CG C 26.4 0.2 1 508 57 57 LEU N N 123.9 0.2 1 509 58 58 GLN H H 8.50 0.02 1 510 58 58 GLN HA H 3.68 0.02 1 511 58 58 GLN HB2 H 1.98 0.02 2 512 58 58 GLN HB3 H 2.31 0.02 2 513 58 58 GLN HE21 H 6.86 0.02 2 514 58 58 GLN HE22 H 6.90 0.02 2 515 58 58 GLN HG2 H 2.02 0.02 2 516 58 58 GLN HG3 H 2.38 0.02 2 517 58 58 GLN C C 178.2 0.2 1 518 58 58 GLN CA C 60.2 0.2 1 519 58 58 GLN CB C 28.5 0.2 1 520 58 58 GLN CG C 35.6 0.2 1 521 58 58 GLN N N 118.8 0.2 1 522 58 58 GLN NE2 N 109.5 0.2 1 523 59 59 GLN H H 8.30 0.02 1 524 59 59 GLN HA H 4.09 0.02 1 525 59 59 GLN HB2 H 2.26 0.02 2 526 59 59 GLN HB3 H 2.32 0.02 2 527 59 59 GLN HG2 H 2.32 0.02 2 528 59 59 GLN HG3 H 2.53 0.02 2 529 59 59 GLN C C 179.9 0.2 1 530 59 59 GLN CA C 58.9 0.2 1 531 59 59 GLN CB C 28.8 0.2 1 532 59 59 GLN CG C 33.6 0.2 1 533 59 59 GLN N N 118.6 0.2 1 534 60 60 ALA H H 7.85 0.02 1 535 60 60 ALA HA H 3.58 0.02 1 536 60 60 ALA HB H 0.72 0.02 1 537 60 60 ALA C C 176.7 0.2 1 538 60 60 ALA CA C 54.7 0.2 1 539 60 60 ALA CB C 17.4 0.2 1 540 60 60 ALA N N 122.5 0.2 1 541 61 61 ALA H H 7.54 0.02 1 542 61 61 ALA HA H 3.97 0.02 1 543 61 61 ALA HB H 1.26 0.02 1 544 61 61 ALA C C 176.3 0.2 1 545 61 61 ALA CA C 52.4 0.2 1 546 61 61 ALA CB C 19.1 0.2 1 547 61 61 ALA N N 113.7 0.2 1 548 62 62 GLY H H 7.60 0.02 1 549 62 62 GLY HA2 H 3.89 0.02 2 550 62 62 GLY HA3 H 3.98 0.02 2 551 62 62 GLY C C 175.4 0.2 1 552 62 62 GLY CA C 45.8 0.2 1 553 62 62 GLY N N 104.8 0.2 1 554 63 63 LEU H H 7.77 0.02 1 555 63 63 LEU HA H 4.43 0.02 1 556 63 63 LEU HB2 H 1.43 0.02 2 557 63 63 LEU HB3 H 1.65 0.02 2 558 63 63 LEU HD1 H 0.82 0.02 1 559 63 63 LEU HD2 H 0.79 0.02 1 560 63 63 LEU C C 176.4 0.2 1 561 63 63 LEU CA C 54.0 0.2 1 562 63 63 LEU CB C 42.5 0.2 1 563 63 63 LEU CD1 C 26.4 0.2 1 564 63 63 LEU CD2 C 22.9 0.2 1 565 63 63 LEU N N 119.1 0.2 1 566 64 64 ALA H H 8.06 0.02 1 567 64 64 ALA HA H 4.16 0.02 1 568 64 64 ALA HB H 1.31 0.02 1 569 64 64 ALA C C 177.3 0.2 1 570 64 64 ALA CA C 52.7 0.2 1 571 64 64 ALA CB C 19.7 0.2 1 572 64 64 ALA N N 122.9 0.2 1 573 65 65 GLU H H 8.26 0.02 1 574 65 65 GLU C C 176.3 0.2 1 575 65 65 GLU CA C 56.4 0.2 1 576 65 65 GLU CB C 30.1 0.2 1 577 65 65 GLU N N 118.9 0.2 1 578 66 66 VAL H H 7.96 0.02 1 579 66 66 VAL HA H 4.02 0.02 1 580 66 66 VAL HB H 1.98 0.02 1 581 66 66 VAL C C 175.9 0.2 1 582 66 66 VAL CA C 62.3 0.2 1 583 66 66 VAL CB C 32.8 0.2 1 584 66 66 VAL N N 121.5 0.2 1 585 67 67 VAL H H 8.21 0.02 1 586 67 67 VAL C C 175.8 0.2 1 587 67 67 VAL CA C 62.2 0.2 1 588 67 67 VAL CB C 32.6 0.2 1 589 67 67 VAL N N 124.9 0.2 1 590 68 68 ARG H H 8.38 0.02 1 591 68 68 ARG HA H 4.27 0.02 1 592 68 68 ARG C C 175.4 0.2 1 593 68 68 ARG CA C 55.7 0.2 1 594 68 68 ARG CB C 31.1 0.2 1 595 68 68 ARG N N 125.9 0.2 1 596 69 69 ASP H H 8.39 0.02 1 597 69 69 ASP HA H 4.80 0.02 1 598 69 69 ASP HB2 H 2.54 0.02 2 599 69 69 ASP HB3 H 2.76 0.02 2 600 69 69 ASP CA C 51.7 0.2 1 601 69 69 ASP CB C 41.7 0.2 1 602 69 69 ASP N N 123.6 0.2 1 603 70 70 PRO HA H 4.29 0.02 1 604 70 70 PRO HB2 H 1.93 0.02 2 605 70 70 PRO HB3 H 2.31 0.02 2 606 70 70 PRO C C 177.5 0.2 1 607 70 70 PRO CA C 64.1 0.2 1 608 70 70 PRO CB C 32.3 0.2 1 609 71 71 LEU H H 8.28 0.02 1 610 71 71 LEU HA H 4.26 0.02 1 611 71 71 LEU HB2 H 1.52 0.02 2 612 71 71 LEU HB3 H 1.71 0.02 2 613 71 71 LEU HD1 H 0.82 0.02 2 614 71 71 LEU C C 177.6 0.2 1 615 71 71 LEU CA C 55.1 0.2 1 616 71 71 LEU CB C 41.2 0.2 1 617 71 71 LEU CD1 C 22.8 0.2 2 618 71 71 LEU N N 118.4 0.2 1 619 72 72 ALA H H 7.66 0.02 1 620 72 72 ALA HA H 4.17 0.02 1 621 72 72 ALA HB H 1.27 0.02 1 622 72 72 ALA C C 177.4 0.2 1 623 72 72 ALA CA C 52.6 0.2 1 624 72 72 ALA CB C 19.2 0.2 1 625 72 72 ALA N N 122.9 0.2 1 626 73 73 PHE H H 7.94 0.02 1 627 73 73 PHE HA H 4.51 0.02 1 628 73 73 PHE HB2 H 2.97 0.02 2 629 73 73 PHE HB3 H 3.11 0.02 2 630 73 73 PHE HD1 H 7.21 0.02 3 631 73 73 PHE C C 175.6 0.2 1 632 73 73 PHE CA C 57.8 0.2 1 633 73 73 PHE CB C 39.1 0.2 1 634 73 73 PHE N N 118.2 0.2 1 635 74 74 LEU H H 7.89 0.02 1 636 74 74 LEU CA C 55.2 0.2 1 637 74 74 LEU CB C 42.4 0.2 1 638 74 74 LEU N N 122.6 0.2 1 639 78 78 GLU C C 176.6 0.2 1 640 78 78 GLU CA C 57.5 0.2 1 641 78 78 GLU CB C 30.1 0.2 1 642 79 79 ALA H H 8.46 0.02 1 643 79 79 ALA C C 178.3 0.2 1 644 79 79 ALA CA C 52.9 0.2 1 645 79 79 ALA CB C 19.2 0.2 1 646 79 79 ALA N N 124.7 0.2 1 647 80 80 GLY H H 8.33 0.02 1 648 80 80 GLY C C 174.1 0.2 1 649 80 80 GLY CA C 45.1 0.2 1 650 80 80 GLY N N 108.2 0.2 1 651 81 81 ALA H H 8.14 0.02 1 652 81 81 ALA HA H 4.17 0.02 1 653 81 81 ALA C C 178.4 0.2 1 654 81 81 ALA CA C 52.8 0.2 1 655 81 81 ALA CB C 19.2 0.2 1 656 81 81 ALA N N 123.6 0.2 1 657 82 82 GLY H H 8.40 0.02 1 658 82 82 GLY HA2 H 3.86 0.02 2 659 82 82 GLY HA3 H 2.88 0.02 2 660 82 82 GLY C C 173.6 0.2 1 661 82 82 GLY CA C 45.2 0.2 1 662 82 82 GLY N N 108.0 0.2 1 663 83 83 ALA H H 7.98 0.02 1 664 83 83 ALA HA H 4.28 0.02 1 665 83 83 ALA HB H 1.30 0.02 1 666 83 83 ALA C C 177.2 0.2 1 667 83 83 ALA CA C 52.1 0.2 1 668 83 83 ALA CB C 19.5 0.2 1 669 83 83 ALA N N 123.3 0.2 1 670 84 84 ARG H H 8.24 0.02 1 671 84 84 ARG HA H 4.61 0.02 1 672 84 84 ARG HB2 H 1.72 0.02 2 673 84 84 ARG HB3 H 1.77 0.02 2 674 84 84 ARG CA C 54.0 0.2 1 675 84 84 ARG CB C 30.5 0.2 1 676 84 84 ARG N N 121.7 0.2 1 677 85 85 PRO HA H 4.39 0.02 1 678 85 85 PRO HB2 H 2.30 0.02 2 679 85 85 PRO HB3 H 2.33 0.02 2 680 85 85 PRO HD2 H 3.54 0.02 2 681 85 85 PRO HD3 H 3.92 0.02 2 682 85 85 PRO C C 177.0 0.2 1 683 85 85 PRO CA C 62.9 0.2 1 684 85 85 PRO CB C 32.2 0.2 1 685 86 86 ALA H H 8.60 0.02 1 686 86 86 ALA HA H 4.15 0.02 1 687 86 86 ALA HB H 1.36 0.02 1 688 86 86 ALA C C 177.8 0.2 1 689 86 86 ALA CA C 53.4 0.2 1 690 86 86 ALA CB C 18.9 0.2 1 691 86 86 ALA N N 124.9 0.2 1 692 87 87 ASN H H 8.38 0.02 1 693 87 87 ASN HA H 4.59 0.02 1 694 87 87 ASN HB2 H 2.72 0.02 2 695 87 87 ASN HB3 H 2.79 0.02 2 696 87 87 ASN C C 174.4 0.2 1 697 87 87 ASN CA C 52.6 0.2 1 698 87 87 ASN CB C 38.3 0.2 1 699 87 87 ASN N N 114.9 0.2 1 700 88 88 ALA H H 7.80 0.02 1 701 88 88 ALA HA H 4.40 0.02 1 702 88 88 ALA HB H 1.26 0.02 1 703 88 88 ALA CA C 50.4 0.2 1 704 88 88 ALA CB C 17.9 0.2 1 705 88 88 ALA N N 123.6 0.2 1 706 89 89 PRO HA H 4.39 0.02 1 707 89 89 PRO HB2 H 1.82 0.02 2 708 89 89 PRO HB3 H 2.09 0.02 2 709 89 89 PRO HD2 H 3.41 0.02 2 710 89 89 PRO HD3 H 3.82 0.02 2 711 89 89 PRO HG2 H 1.81 0.02 2 712 89 89 PRO HG3 H 1.98 0.02 2 713 89 89 PRO C C 175.0 0.2 1 714 89 89 PRO CA C 62.4 0.2 1 715 89 89 PRO CB C 31.7 0.2 1 716 89 89 PRO CD C 49.5 0.2 1 717 89 89 PRO CG C 26.8 0.2 1 718 90 90 GLU H H 9.00 0.02 1 719 90 90 GLU HA H 4.31 0.02 1 720 90 90 GLU HB2 H 2.01 0.02 2 721 90 90 GLU HB3 H 2.04 0.02 2 722 90 90 GLU C C 177.3 0.2 1 723 90 90 GLU CA C 58.0 0.2 1 724 90 90 GLU CB C 31.4 0.2 1 725 90 90 GLU N N 117.7 0.2 1 726 91 91 VAL H H 7.31 0.02 1 727 91 91 VAL HA H 4.57 0.02 1 728 91 91 VAL HB H 1.84 0.02 1 729 91 91 VAL HG1 H 0.69 0.02 1 730 91 91 VAL HG2 H 0.69 0.02 1 731 91 91 VAL C C 171.0 0.2 1 732 91 91 VAL CA C 59.7 0.2 1 733 91 91 VAL CB C 35.6 0.2 1 734 91 91 VAL CG1 C 19.5 0.2 1 735 91 91 VAL CG2 C 21.1 0.2 1 736 91 91 VAL N N 115.9 0.2 1 737 92 92 LEU H H 8.70 0.02 1 738 92 92 LEU HA H 4.95 0.02 1 739 92 92 LEU HB2 H 0.76 0.02 2 740 92 92 LEU HB3 H 1.76 0.02 2 741 92 92 LEU HD1 H 0.39 0.02 1 742 92 92 LEU HD2 H 0.60 0.02 1 743 92 92 LEU HG H 1.14 0.02 1 744 92 92 LEU C C 174.3 0.2 1 745 92 92 LEU CA C 52.7 0.2 1 746 92 92 LEU CB C 44.1 0.2 1 747 92 92 LEU CD1 C 23.9 0.2 1 748 92 92 LEU CD2 C 28.2 0.2 1 749 92 92 LEU CG C 27.2 0.2 1 750 92 92 LEU N N 128.5 0.2 1 751 93 93 LEU H H 8.77 0.02 1 752 93 93 LEU HA H 4.91 0.02 1 753 93 93 LEU HB2 H 1.10 0.02 2 754 93 93 LEU HB3 H 1.76 0.02 2 755 93 93 LEU HD1 H 0.83 0.02 1 756 93 93 LEU HD2 H 0.77 0.02 1 757 93 93 LEU HG H 1.52 0.02 1 758 93 93 LEU C C 174.9 0.2 1 759 93 93 LEU CA C 52.6 0.2 1 760 93 93 LEU CB C 44.3 0.2 1 761 93 93 LEU CD1 C 26.7 0.2 1 762 93 93 LEU CD2 C 23.7 0.2 1 763 93 93 LEU CG C 26.8 0.2 1 764 93 93 LEU N N 127.3 0.2 1 765 94 94 VAL H H 8.80 0.02 1 766 94 94 VAL HA H 4.88 0.02 1 767 94 94 VAL HB H 1.84 0.02 1 768 94 94 VAL HG1 H 0.84 0.02 1 769 94 94 VAL HG2 H 0.60 0.02 1 770 94 94 VAL C C 175.0 0.2 1 771 94 94 VAL CA C 60.0 0.2 1 772 94 94 VAL CB C 33.9 0.2 1 773 94 94 VAL CG1 C 21.4 0.2 1 774 94 94 VAL CG2 C 21.6 0.2 1 775 94 94 VAL N N 122.0 0.2 1 776 95 95 GLY H H 9.73 0.02 1 777 95 95 GLY HA2 H 3.24 0.02 2 778 95 95 GLY HA3 H 4.94 0.02 2 779 95 95 GLY C C 175.0 0.2 1 780 95 95 GLY CA C 45.5 0.2 1 781 95 95 GLY N N 114.0 0.2 1 782 96 96 THR H H 9.32 0.02 1 783 96 96 THR HA H 4.21 0.02 1 784 96 96 THR HB H 4.79 0.02 1 785 96 96 THR HG2 H 1.25 0.02 1 786 96 96 THR C C 173.0 0.2 1 787 96 96 THR CA C 61.8 0.2 1 788 96 96 THR CB C 67.6 0.2 1 789 96 96 THR CG2 C 20.2 0.2 1 790 96 96 THR N N 113.8 0.2 1 791 97 97 GLY H H 8.60 0.02 1 792 97 97 GLY HA2 H 3.58 0.02 2 793 97 97 GLY HA3 H 4.50 0.02 2 794 97 97 GLY C C 174.8 0.2 1 795 97 97 GLY CA C 44.0 0.2 1 796 97 97 GLY N N 110.9 0.2 1 797 98 98 ARG H H 9.40 0.02 1 798 98 98 ARG HA H 4.11 0.02 1 799 98 98 ARG HB2 H 1.83 0.02 2 800 98 98 ARG HB3 H 1.96 0.02 2 801 98 98 ARG C C 175.7 0.2 1 802 98 98 ARG CA C 58.8 0.2 1 803 98 98 ARG CB C 30.7 0.2 1 804 98 98 ARG N N 125.5 0.2 1 805 99 99 ARG H H 8.18 0.02 1 806 99 99 ARG HA H 4.64 0.02 1 807 99 99 ARG HB2 H 1.55 0.02 2 808 99 99 ARG HB3 H 1.66 0.02 2 809 99 99 ARG C C 175.0 0.2 1 810 99 99 ARG CA C 53.1 0.2 1 811 99 99 ARG CB C 33.2 0.2 1 812 99 99 ARG N N 114.3 0.2 1 813 100 100 GLN H H 8.71 0.02 1 814 100 100 GLN HA H 3.62 0.02 1 815 100 100 GLN HB2 H 2.00 0.02 2 816 100 100 GLN HB3 H 2.03 0.02 2 817 100 100 GLN HG2 H 1.78 0.02 2 818 100 100 GLN HG3 H 1.81 0.02 2 819 100 100 GLN C C 173.9 0.2 1 820 100 100 GLN CA C 56.4 0.2 1 821 100 100 GLN CB C 29.6 0.2 1 822 100 100 GLN CG C 34.1 0.2 1 823 100 100 GLN N N 121.7 0.2 1 824 101 101 HIS H H 7.90 0.02 1 825 101 101 HIS HA H 4.53 0.02 1 826 101 101 HIS HB2 H 2.63 0.02 2 827 101 101 HIS HB3 H 2.99 0.02 2 828 101 101 HIS HD1 H 6.86 0.02 1 829 101 101 HIS C C 173.1 0.2 1 830 101 101 HIS CA C 55.1 0.2 1 831 101 101 HIS CB C 32.1 0.2 1 832 101 101 HIS N N 130.6 0.2 1 833 102 102 LEU H H 8.08 0.02 1 834 102 102 LEU HA H 4.06 0.02 1 835 102 102 LEU HD1 H 0.79 0.02 2 836 102 102 LEU C C 177.2 0.2 1 837 102 102 LEU CA C 54.9 0.2 1 838 102 102 LEU CB C 41.6 0.2 1 839 102 102 LEU N N 121.4 0.2 1 840 103 103 LEU H H 8.26 0.02 1 841 103 103 LEU HA H 4.49 0.02 1 842 103 103 LEU HB2 H 1.16 0.02 2 843 103 103 LEU HB3 H 1.67 0.02 2 844 103 103 LEU HD1 H 0.74 0.02 1 845 103 103 LEU HD2 H 0.74 0.02 1 846 103 103 LEU HG H 1.65 0.02 1 847 103 103 LEU C C 177.1 0.2 1 848 103 103 LEU CA C 53.4 0.2 1 849 103 103 LEU CB C 42.6 0.2 1 850 103 103 LEU CD1 C 26.8 0.2 1 851 103 103 LEU CD2 C 23.0 0.2 1 852 103 103 LEU CG C 26.6 0.2 1 853 103 103 LEU N N 123.0 0.2 1 854 104 104 GLY H H 8.82 0.02 1 855 104 104 GLY HA2 H 3.93 0.02 2 856 104 104 GLY HA3 H 4.44 0.02 2 857 104 104 GLY CA C 44.5 0.2 1 858 104 104 GLY N N 110.2 0.2 1 859 105 105 PRO HA H 4.23 0.02 1 860 105 105 PRO HB2 H 1.92 0.02 2 861 105 105 PRO HB3 H 2.33 0.02 2 862 105 105 PRO C C 178.9 0.2 1 863 105 105 PRO CA C 65.2 0.2 1 864 105 105 PRO CB C 31.9 0.2 1 865 106 106 GLU H H 9.15 0.02 1 866 106 106 GLU HA H 4.08 0.02 1 867 106 106 GLU HB2 H 1.99 0.02 2 868 106 106 GLU HB3 H 2.05 0.02 2 869 106 106 GLU HG2 H 2.29 0.02 2 870 106 106 GLU HG3 H 2.37 0.02 2 871 106 106 GLU C C 178.5 0.2 1 872 106 106 GLU CA C 58.6 0.2 1 873 106 106 GLU CB C 28.5 0.2 1 874 106 106 GLU CG C 36.4 0.2 1 875 106 106 GLU N N 115.4 0.2 1 876 107 107 GLN H H 7.68 0.02 1 877 107 107 GLN HA H 4.16 0.02 1 878 107 107 GLN HB2 H 1.67 0.02 2 879 107 107 GLN HB3 H 2.43 0.02 2 880 107 107 GLN HG2 H 2.31 0.02 2 881 107 107 GLN HG3 H 2.37 0.02 2 882 107 107 GLN C C 175.2 0.2 1 883 107 107 GLN CA C 58.5 0.2 1 884 107 107 GLN CB C 29.4 0.2 1 885 107 107 GLN CG C 35.4 0.2 1 886 107 107 GLN N N 116.1 0.2 1 887 108 108 VAL H H 7.08 0.02 1 888 108 108 VAL HA H 4.27 0.02 1 889 108 108 VAL HB H 2.18 0.02 1 890 108 108 VAL HG1 H 0.84 0.02 1 891 108 108 VAL HG2 H 0.89 0.02 1 892 108 108 VAL C C 177.5 0.2 1 893 108 108 VAL CA C 62.0 0.2 1 894 108 108 VAL CB C 33.0 0.2 1 895 108 108 VAL CG1 C 22.6 0.2 1 896 108 108 VAL CG2 C 19.5 0.2 1 897 108 108 VAL N N 104.8 0.2 1 898 109 109 ARG H H 8.22 0.02 1 899 109 109 ARG HA H 4.06 0.02 1 900 109 109 ARG HB2 H 1.74 0.02 2 901 109 109 ARG HB3 H 2.10 0.02 2 902 109 109 ARG HD2 H 3.15 0.02 2 903 109 109 ARG HD3 H 3.17 0.02 2 904 109 109 ARG CA C 61.7 0.2 1 905 109 109 ARG CB C 27.6 0.2 1 906 109 109 ARG CD C 43.3 0.2 1 907 109 109 ARG N N 123.1 0.2 1 908 110 110 PRO HA H 4.29 0.02 1 909 110 110 PRO HB2 H 1.53 0.02 2 910 110 110 PRO HB3 H 2.29 0.02 2 911 110 110 PRO HD2 H 3.31 0.02 2 912 110 110 PRO HD3 H 3.66 0.02 2 913 110 110 PRO HG2 H 1.42 0.02 2 914 110 110 PRO HG3 H 1.88 0.02 2 915 110 110 PRO C C 173.0 0.2 1 916 110 110 PRO CA C 65.8 0.2 1 917 110 110 PRO CB C 31.4 0.2 1 918 110 110 PRO CD C 50.2 0.2 1 919 110 110 PRO CG C 28.6 0.2 1 920 111 111 LEU H H 7.08 0.02 1 921 111 111 LEU HA H 4.05 0.02 1 922 111 111 LEU HB2 H 1.53 0.02 2 923 111 111 LEU HB3 H 1.80 0.02 2 924 111 111 LEU HD1 H 0.73 0.02 1 925 111 111 LEU HD2 H 0.84 0.02 1 926 111 111 LEU HG H 1.53 0.02 1 927 111 111 LEU C C 178.8 0.2 1 928 111 111 LEU CA C 57.4 0.2 1 929 111 111 LEU CB C 40.1 0.2 1 930 111 111 LEU CD1 C 25.9 0.2 1 931 111 111 LEU CG C 29.1 0.2 1 932 111 111 LEU N N 117.7 0.2 1 933 112 112 LEU H H 7.95 0.02 1 934 112 112 LEU HA H 4.05 0.02 1 935 112 112 LEU HB2 H 1.52 0.02 2 936 112 112 LEU HB3 H 1.72 0.02 2 937 112 112 LEU HD1 H 0.89 0.02 1 938 112 112 LEU HD2 H 0.98 0.02 1 939 112 112 LEU HG H 1.69 0.02 1 940 112 112 LEU C C 169.0 0.2 1 941 112 112 LEU CA C 58.0 0.2 1 942 112 112 LEU CB C 41.1 0.2 1 943 112 112 LEU CD1 C 25.3 0.2 1 944 112 112 LEU CD2 C 22.8 0.2 1 945 112 112 LEU CG C 27.3 0.2 1 946 112 112 LEU N N 121.7 0.2 1 947 113 113 ALA H H 8.23 0.02 1 948 113 113 ALA HA H 4.11 0.02 1 949 113 113 ALA HB H 1.42 0.02 1 950 113 113 ALA C C 178.7 0.2 1 951 113 113 ALA CA C 54.4 0.2 1 952 113 113 ALA CB C 18.1 0.2 1 953 113 113 ALA N N 120.9 0.2 1 954 114 114 MET H H 7.27 0.02 1 955 114 114 MET HA H 4.49 0.02 1 956 114 114 MET HB2 H 2.12 0.02 2 957 114 114 MET HB3 H 2.20 0.02 2 958 114 114 MET HE H 2.02 0.02 1 959 114 114 MET HG2 H 2.61 0.02 2 960 114 114 MET HG3 H 2.74 0.02 2 961 114 114 MET C C 175.1 0.2 1 962 114 114 MET CA C 55.1 0.2 1 963 114 114 MET CB C 33.7 0.2 1 964 114 114 MET CE C 17.2 0.2 1 965 114 114 MET CG C 32.4 0.2 1 966 114 114 MET N N 115.1 0.2 1 967 115 115 GLY H H 7.83 0.02 1 968 115 115 GLY HA2 H 3.66 0.02 2 969 115 115 GLY HA3 H 4.06 0.02 2 970 115 115 GLY C C 173.7 0.2 1 971 115 115 GLY CA C 45.6 0.2 1 972 115 115 GLY N N 106.3 0.2 1 973 116 116 VAL H H 7.71 0.02 1 974 116 116 VAL HA H 3.82 0.02 1 975 116 116 VAL HB H 1.71 0.02 1 976 116 116 VAL HG1 H 0.60 0.02 1 977 116 116 VAL HG2 H 0.79 0.02 1 978 116 116 VAL C C 174.8 0.2 1 979 116 116 VAL CA C 61.2 0.2 1 980 116 116 VAL CB C 32.8 0.2 1 981 116 116 VAL CG1 C 21.0 0.2 1 982 116 116 VAL CG2 C 20.6 0.2 1 983 116 116 VAL N N 123.6 0.2 1 984 117 117 GLY H H 7.73 0.02 1 985 117 117 GLY HA2 H 3.57 0.02 2 986 117 117 GLY HA3 H 4.04 0.02 2 987 117 117 GLY C C 172.6 0.2 1 988 117 117 GLY CA C 45.5 0.2 1 989 117 117 GLY N N 111.4 0.2 1 990 118 118 VAL H H 7.74 0.02 1 991 118 118 VAL HA H 5.10 0.02 1 992 118 118 VAL HB H 1.79 0.02 1 993 118 118 VAL HG1 H 0.74 0.02 1 994 118 118 VAL HG2 H 0.85 0.02 1 995 118 118 VAL C C 175.5 0.2 1 996 118 118 VAL CA C 61.0 0.2 1 997 118 118 VAL CB C 34.3 0.2 1 998 118 118 VAL CG1 C 21.9 0.2 1 999 118 118 VAL CG2 C 22.4 0.2 1 1000 118 118 VAL N N 120.9 0.2 1 1001 119 119 GLU H H 8.49 0.02 1 1002 119 119 GLU HA H 4.63 0.02 1 1003 119 119 GLU HB2 H 1.64 0.02 2 1004 119 119 GLU HB3 H 1.81 0.02 2 1005 119 119 GLU HG2 H 1.97 0.02 2 1006 119 119 GLU HG3 H 1.99 0.02 2 1007 119 119 GLU C C 173.5 0.2 1 1008 119 119 GLU CA C 54.6 0.2 1 1009 119 119 GLU CB C 32.3 0.2 1 1010 119 119 GLU CG C 35.0 0.2 1 1011 119 119 GLU N N 127.0 0.2 1 1012 120 120 ALA H H 8.60 0.02 1 1013 120 120 ALA HA H 5.53 0.02 1 1014 120 120 ALA HB H 1.36 0.02 1 1015 120 120 ALA C C 177.1 0.2 1 1016 120 120 ALA CA C 50.3 0.2 1 1017 120 120 ALA CB C 20.8 0.2 1 1018 120 120 ALA N N 126.5 0.2 1 1019 121 121 MET H H 9.43 0.02 1 1020 121 121 MET HA H 4.63 0.02 1 1021 121 121 MET HB2 H 1.80 0.02 2 1022 121 121 MET HB3 H 2.37 0.02 2 1023 121 121 MET HE H 1.91 0.02 1 1024 121 121 MET HG2 H 2.36 0.02 2 1025 121 121 MET HG3 H 2.39 0.02 2 1026 121 121 MET C C 173.3 0.2 1 1027 121 121 MET CA C 54.6 0.2 1 1028 121 121 MET CB C 36.8 0.2 1 1029 121 121 MET CE C 18.1 0.2 1 1030 121 121 MET CG C 31.8 0.2 1 1031 121 121 MET N N 120.4 0.2 1 1032 122 122 ASP H H 8.46 0.02 1 1033 122 122 ASP HA H 4.17 0.02 1 1034 122 122 ASP HB2 H 2.17 0.02 2 1035 122 122 ASP HB3 H 2.96 0.02 2 1036 122 122 ASP C C 175.2 0.2 1 1037 122 122 ASP CA C 55.0 0.2 1 1038 122 122 ASP CB C 41.0 0.2 1 1039 122 122 ASP N N 116.7 0.2 1 1040 123 123 THR H H 9.58 0.02 1 1041 123 123 THR HA H 3.67 0.02 1 1042 123 123 THR HB H 4.02 0.02 1 1043 123 123 THR HG1 H 5.94 0.02 1 1044 123 123 THR HG2 H 0.99 0.02 1 1045 123 123 THR C C 174.4 0.2 1 1046 123 123 THR CA C 68.7 0.2 1 1047 123 123 THR CB C 68.8 0.2 1 1048 123 123 THR CG2 C 22.3 0.2 1 1049 123 123 THR N N 119.6 0.2 1 1050 124 124 GLN H H 8.58 0.02 1 1051 124 124 GLN HA H 3.24 0.02 1 1052 124 124 GLN HB2 H 1.83 0.02 2 1053 124 124 GLN HB3 H 1.85 0.02 2 1054 124 124 GLN HG2 H 1.82 0.02 2 1055 124 124 GLN HG3 H 2.26 0.02 2 1056 124 124 GLN C C 177.7 0.2 1 1057 124 124 GLN CA C 60.1 0.2 1 1058 124 124 GLN CB C 27.4 0.2 1 1059 124 124 GLN CG C 34.2 0.2 1 1060 124 124 GLN N N 121.5 0.2 1 1061 125 125 ALA H H 8.21 0.02 1 1062 125 125 ALA HA H 3.96 0.02 1 1063 125 125 ALA HB H 1.37 0.02 1 1064 125 125 ALA C C 167.8 0.2 1 1065 125 125 ALA CA C 54.8 0.2 1 1066 125 125 ALA CB C 18.7 0.2 1 1067 125 125 ALA N N 122.6 0.2 1 1068 126 126 ALA H H 8.90 0.02 1 1069 126 126 ALA HA H 4.11 0.02 1 1070 126 126 ALA HB H 1.09 0.02 1 1071 126 126 ALA C C 178.5 0.2 1 1072 126 126 ALA CA C 55.3 0.2 1 1073 126 126 ALA CB C 18.1 0.2 1 1074 126 126 ALA N N 124.6 0.2 1 1075 127 127 ALA H H 8.44 0.02 1 1076 127 127 ALA HA H 3.85 0.02 1 1077 127 127 ALA HB H 1.36 0.02 1 1078 127 127 ALA C C 178.4 0.2 1 1079 127 127 ALA CA C 55.5 0.2 1 1080 127 127 ALA CB C 18.5 0.2 1 1081 127 127 ALA N N 120.2 0.2 1 1082 128 128 ARG H H 7.79 0.02 1 1083 128 128 ARG HA H 4.02 0.02 1 1084 128 128 ARG HB2 H 1.82 0.02 2 1085 128 128 ARG HB3 H 1.93 0.02 2 1086 128 128 ARG HG2 H 1.54 0.02 2 1087 128 128 ARG HG3 H 1.56 0.02 2 1088 128 128 ARG C C 179.4 0.2 1 1089 128 128 ARG CA C 59.6 0.2 1 1090 128 128 ARG CB C 30.8 0.2 1 1091 128 128 ARG CG C 27.9 0.2 1 1092 128 128 ARG N N 115.9 0.2 1 1093 129 129 THR H H 8.44 0.02 1 1094 129 129 THR HA H 3.77 0.02 1 1095 129 129 THR HB H 4.09 0.02 1 1096 129 129 THR HG2 H 1.10 0.02 1 1097 129 129 THR C C 175.3 0.2 1 1098 129 129 THR CA C 67.3 0.2 1 1099 129 129 THR CB C 68.3 0.2 1 1100 129 129 THR CG2 C 21.5 0.2 1 1101 129 129 THR N N 116.4 0.2 1 1102 130 130 TYR H H 8.79 0.02 1 1103 130 130 TYR HA H 3.60 0.02 1 1104 130 130 TYR HB2 H 2.75 0.02 2 1105 130 130 TYR HB3 H 3.11 0.02 2 1106 130 130 TYR HD1 H 6.73 0.02 3 1107 130 130 TYR HE1 H 6.83 0.02 3 1108 130 130 TYR C C 175.5 0.2 1 1109 130 130 TYR CA C 62.6 0.2 1 1110 130 130 TYR CB C 37.5 0.2 1 1111 130 130 TYR N N 123.5 0.2 1 1112 131 131 ASN H H 7.80 0.02 1 1113 131 131 ASN HA H 4.22 0.02 1 1114 131 131 ASN HB2 H 2.83 0.02 2 1115 131 131 ASN HB3 H 2.99 0.02 2 1116 131 131 ASN C C 179.2 0.2 1 1117 131 131 ASN CA C 55.5 0.2 1 1118 131 131 ASN CB C 37.1 0.2 1 1119 131 131 ASN N N 117.7 0.2 1 1120 132 132 ILE H H 7.52 0.02 1 1121 132 132 ILE HA H 3.71 0.02 1 1122 132 132 ILE HB H 1.90 0.02 1 1123 132 132 ILE HD1 H 0.82 0.02 1 1124 132 132 ILE HG12 H 1.08 0.02 2 1125 132 132 ILE HG13 H 1.74 0.02 2 1126 132 132 ILE HG2 H 0.85 0.02 1 1127 132 132 ILE C C 178.1 0.2 1 1128 132 132 ILE CA C 64.9 0.2 1 1129 132 132 ILE CB C 38.5 0.2 1 1130 132 132 ILE CD1 C 13.3 0.2 1 1131 132 132 ILE CG1 C 29.0 0.2 1 1132 132 132 ILE CG2 C 17.0 0.2 1 1133 132 132 ILE N N 121.0 0.2 1 1134 133 133 LEU H H 8.42 0.02 1 1135 133 133 LEU HA H 3.91 0.02 1 1136 133 133 LEU HB2 H 0.98 0.02 2 1137 133 133 LEU HB3 H 1.62 0.02 2 1138 133 133 LEU HD1 H 0.75 0.02 1 1139 133 133 LEU HD2 H 0.71 0.02 1 1140 133 133 LEU HG H 1.80 0.02 1 1141 133 133 LEU C C 179.6 0.2 1 1142 133 133 LEU CA C 57.9 0.2 1 1143 133 133 LEU CB C 41.7 0.2 1 1144 133 133 LEU CD1 C 25.6 0.2 1 1145 133 133 LEU CD2 C 22.4 0.2 1 1146 133 133 LEU CG C 27.2 0.2 1 1147 133 133 LEU N N 120.5 0.2 1 1148 134 134 MET H H 8.99 0.02 1 1149 134 134 MET HA H 3.87 0.02 1 1150 134 134 MET HB2 H 1.40 0.02 2 1151 134 134 MET HB3 H 1.75 0.02 2 1152 134 134 MET HE H 2.08 0.02 1 1153 134 134 MET HG2 H 2.21 0.02 2 1154 134 134 MET HG3 H 2.64 0.02 2 1155 134 134 MET C C 167.4 0.2 1 1156 134 134 MET CA C 58.4 0.2 1 1157 134 134 MET CB C 30.7 0.2 1 1158 134 134 MET CE C 17.6 0.2 1 1159 134 134 MET CG C 31.4 0.2 1 1160 134 134 MET N N 119.9 0.2 1 1161 135 135 ALA H H 7.49 0.02 1 1162 135 135 ALA HA H 4.06 0.02 1 1163 135 135 ALA HB H 1.51 0.02 1 1164 135 135 ALA C C 179.1 0.2 1 1165 135 135 ALA CA C 54.7 0.2 1 1166 135 135 ALA CB C 18.0 0.2 1 1167 135 135 ALA N N 124.6 0.2 1 1168 136 136 GLU H H 7.54 0.02 1 1169 136 136 GLU HA H 4.23 0.02 1 1170 136 136 GLU HB2 H 2.11 0.02 2 1171 136 136 GLU HB3 H 2.20 0.02 2 1172 136 136 GLU HG2 H 2.26 0.02 2 1173 136 136 GLU HG3 H 2.49 0.02 2 1174 136 136 GLU C C 176.9 0.2 1 1175 136 136 GLU CA C 56.4 0.2 1 1176 136 136 GLU CB C 30.3 0.2 1 1177 136 136 GLU CG C 36.3 0.2 1 1178 136 136 GLU N N 116.5 0.2 1 1179 137 137 GLY H H 7.87 0.02 1 1180 137 137 GLY HA2 H 3.76 0.02 2 1181 137 137 GLY HA3 H 4.14 0.02 2 1182 137 137 GLY C C 175.1 0.2 1 1183 137 137 GLY CA C 45.6 0.2 1 1184 137 137 GLY N N 107.1 0.2 1 1185 138 138 ARG H H 7.58 0.02 1 1186 138 138 ARG HA H 4.27 0.02 1 1187 138 138 ARG HB2 H 1.44 0.02 2 1188 138 138 ARG HB3 H 1.58 0.02 2 1189 138 138 ARG HG2 H 1.59 0.02 2 1190 138 138 ARG HG3 H 1.61 0.02 2 1191 138 138 ARG C C 176.9 0.2 1 1192 138 138 ARG CA C 54.5 0.2 1 1193 138 138 ARG CB C 30.1 0.2 1 1194 138 138 ARG CG C 26.9 0.2 1 1195 138 138 ARG N N 118.1 0.2 1 1196 139 139 ARG H H 9.24 0.02 1 1197 139 139 ARG HA H 4.47 0.02 1 1198 139 139 ARG HB2 H 1.91 0.02 2 1199 139 139 ARG HB3 H 1.93 0.02 2 1200 139 139 ARG HD2 H 3.22 0.02 2 1201 139 139 ARG HD3 H 3.24 0.02 2 1202 139 139 ARG HG2 H 1.79 0.02 2 1203 139 139 ARG HG3 H 1.81 0.02 2 1204 139 139 ARG C C 174.4 0.2 1 1205 139 139 ARG CA C 55.7 0.2 1 1206 139 139 ARG CB C 28.0 0.2 1 1207 139 139 ARG CD C 43.2 0.2 1 1208 139 139 ARG CG C 27.1 0.2 1 1209 139 139 ARG N N 124.4 0.2 1 1210 140 140 VAL H H 7.25 0.02 1 1211 140 140 VAL HA H 5.18 0.02 1 1212 140 140 VAL HB H 1.62 0.02 1 1213 140 140 VAL HG1 H 0.76 0.02 1 1214 140 140 VAL HG2 H 0.91 0.02 1 1215 140 140 VAL C C 172.8 0.2 1 1216 140 140 VAL CA C 57.7 0.2 1 1217 140 140 VAL CB C 34.7 0.2 1 1218 140 140 VAL CG1 C 18.7 0.2 1 1219 140 140 VAL CG2 C 22.7 0.2 1 1220 140 140 VAL N N 121.9 0.2 1 1221 141 141 VAL H H 8.18 0.02 1 1222 141 141 VAL HA H 4.51 0.02 1 1223 141 141 VAL HB H 1.63 0.02 1 1224 141 141 VAL HG1 H 0.70 0.02 1 1225 141 141 VAL HG2 H 0.87 0.02 1 1226 141 141 VAL C C 172.6 0.2 1 1227 141 141 VAL CA C 60.3 0.2 1 1228 141 141 VAL CB C 35.6 0.2 1 1229 141 141 VAL CG1 C 21.6 0.2 1 1230 141 141 VAL CG2 C 22.0 0.2 1 1231 141 141 VAL N N 123.9 0.2 1 1232 142 142 VAL H H 8.43 0.02 1 1233 142 142 VAL HA H 5.22 0.02 1 1234 142 142 VAL HB H 1.23 0.02 1 1235 142 142 VAL HG1 H -0.83 0.02 1 1236 142 142 VAL HG2 H 0.31 0.02 1 1237 142 142 VAL C C 170.0 0.2 1 1238 142 142 VAL CA C 57.6 0.2 1 1239 142 142 VAL CB C 35.5 0.2 1 1240 142 142 VAL CG1 C 19.2 0.2 1 1241 142 142 VAL CG2 C 22.1 0.2 1 1242 142 142 VAL N N 124.6 0.2 1 1243 143 143 ALA H H 8.22 0.02 1 1244 143 143 ALA HA H 4.68 0.02 1 1245 143 143 ALA HB H -0.26 0.02 1 1246 143 143 ALA C C 175.4 0.2 1 1247 143 143 ALA CA C 49.9 0.2 1 1248 143 143 ALA CB C 19.6 0.2 1 1249 143 143 ALA N N 129.1 0.2 1 1250 144 144 LEU H H 9.07 0.02 1 1251 144 144 LEU HA H 4.84 0.02 1 1252 144 144 LEU HB2 H 1.21 0.02 2 1253 144 144 LEU HB3 H 1.68 0.02 2 1254 144 144 LEU HD1 H 0.76 0.02 1 1255 144 144 LEU HD2 H 0.73 0.02 1 1256 144 144 LEU HG H 1.20 0.02 1 1257 144 144 LEU CA C 53.4 0.2 1 1258 144 144 LEU CB C 46.5 0.2 1 1259 144 144 LEU CD1 C 26.6 0.2 1 1260 144 144 LEU CD2 C 25.1 0.2 1 1261 144 144 LEU N N 119.6 0.2 1 1262 145 145 LEU HA H 4.83 0.02 1 1263 145 145 LEU HB2 H 1.42 0.02 2 1264 145 145 LEU HB3 H 1.58 0.02 2 1265 145 145 LEU HD1 H 0.70 0.02 1 1266 145 145 LEU HD2 H 0.57 0.02 1 1267 145 145 LEU HG H 1.74 0.02 1 1268 145 145 LEU CA C 51.8 0.2 1 1269 145 145 LEU CB C 41.7 0.2 1 1270 145 145 LEU CD1 C 24.7 0.2 1 1271 145 145 LEU CD2 C 25.2 0.2 1 1272 145 145 LEU CG C 27.7 0.2 1 1273 146 146 PRO HA H 4.33 0.02 1 1274 146 146 PRO HD2 H 3.61 0.02 2 1275 146 146 PRO HD3 H 3.77 0.02 2 1276 146 146 PRO HG2 H 1.58 0.02 2 1277 146 146 PRO HG3 H 1.90 0.02 2 1278 146 146 PRO C C 175.7 0.2 1 1279 146 146 PRO CA C 62.8 0.2 1 1280 146 146 PRO CB C 31.5 0.2 1 1281 146 146 PRO CD C 50.2 0.2 1 1282 147 147 ASP H H 8.66 0.02 1 1283 147 147 ASP HA H 4.51 0.02 1 1284 147 147 ASP HB2 H 2.49 0.02 2 1285 147 147 ASP HB3 H 2.67 0.02 2 1286 147 147 ASP C C 176.3 0.2 1 1287 147 147 ASP CA C 54.3 0.2 1 1288 147 147 ASP CB C 42.1 0.2 1 1289 147 147 ASP N N 120.7 0.2 1 1290 148 148 GLY H H 8.31 0.02 1 1291 148 148 GLY HA2 H 4.02 0.02 2 1292 148 148 GLY HA3 H 4.05 0.02 2 1293 148 148 GLY C C 173.6 0.2 1 1294 148 148 GLY CA C 45.2 0.2 1 1295 148 148 GLY N N 109.4 0.2 1 1296 149 149 ASP H H 8.55 0.02 1 1297 149 149 ASP HA H 4.65 0.02 1 1298 149 149 ASP HB2 H 2.63 0.02 2 1299 149 149 ASP HB3 H 2.69 0.02 2 1300 149 149 ASP C C 176.7 0.2 1 1301 149 149 ASP CA C 54.5 0.2 1 1302 149 149 ASP CB C 41.6 0.2 1 1303 149 149 ASP N N 120.8 0.2 1 1304 150 150 SER H H 8.60 0.02 1 1305 150 150 SER HA H 4.35 0.02 1 1306 150 150 SER HB2 H 3.86 0.02 2 1307 150 150 SER HB3 H 3.90 0.02 2 1308 150 150 SER C C 175.0 0.2 1 1309 150 150 SER CA C 58.9 0.2 1 1310 150 150 SER CB C 63.5 0.2 1 1311 150 150 SER N N 116.4 0.2 1 1312 151 151 LEU H H 8.29 0.02 1 1313 151 151 LEU CA C 55.5 0.2 1 1314 151 151 LEU CB C 41.9 0.2 1 1315 151 151 LEU N N 123.5 0.2 1 stop_ save_