data_16349 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF C-terminal Domain of Tyrosine-protein kinase ABL2 FROM HOMO SAPIENS, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET HR5537A ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Gaohua . . 2 Wang Dongyang . . 3 Nwosu Chioma . . 4 Owens Leah . . 5 Xiao Rong . . 6 Liu Jinfeng . . 7 Baran Micheal C. . 8 Swapna G.V.T . . 9 Acton Thomas B. . 10 Rost Burkhard . . 11 Montelione Gaetano T. . stop_ _BMRB_accession_number 16349 _BMRB_flat_file_name bmr16349.str _Entry_type new _Submission_date 2009-06-14 _Accession_date 2009-06-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'for CASD methods development' loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 918 '13C chemical shifts' 547 '15N chemical shifts' 145 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-10 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'SOLUTION STRUCTURE OF C-terminal Domain of Tyrosine-protein kinase ABL2 FROM HOMO SAPIENS, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET HR5537A' _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 Liu Gaohua . . 2 Xiao Rong . . 3 Montelione Gaetano . . 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 'Tyrosin-protein kinase ABL2' 'F-actin binding domain' NMR nesg stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PROTEIN _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $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 entity _Molecular_mass 14557.594 _Mol_thiol_state 'all free' loop_ _Biological_function 'Regulates cytoskeleton remodeling during cell differentiation, cell division and cell adhesion. Localizes to dynamic actin structures, and phosphorylates CRK and CRKL, DOK1, and other proteins controlling cytoskeleton dynamics.' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 135 _Mol_residue_sequence ; MGHHHHHHSHMANGAAGTKV ALRKTKQAAEKISADKISKE ALLECADLLSSALTEPVPNS QLVDTGHQLLDYCSGYVDCI PQTRNKFAFREAVSKLELSL QELQVSSAAAGVPGTNPVLN NLLSCVQEISDVVQR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 SER 10 HIS 11 MET 12 ALA 13 ASN 14 GLY 15 ALA 16 ALA 17 GLY 18 THR 19 LYS 20 VAL 21 ALA 22 LEU 23 ARG 24 LYS 25 THR 26 LYS 27 GLN 28 ALA 29 ALA 30 GLU 31 LYS 32 ILE 33 SER 34 ALA 35 ASP 36 LYS 37 ILE 38 SER 39 LYS 40 GLU 41 ALA 42 LEU 43 LEU 44 GLU 45 CYS 46 ALA 47 ASP 48 LEU 49 LEU 50 SER 51 SER 52 ALA 53 LEU 54 THR 55 GLU 56 PRO 57 VAL 58 PRO 59 ASN 60 SER 61 GLN 62 LEU 63 VAL 64 ASP 65 THR 66 GLY 67 HIS 68 GLN 69 LEU 70 LEU 71 ASP 72 TYR 73 CYS 74 SER 75 GLY 76 TYR 77 VAL 78 ASP 79 CYS 80 ILE 81 PRO 82 GLN 83 THR 84 ARG 85 ASN 86 LYS 87 PHE 88 ALA 89 PHE 90 ARG 91 GLU 92 ALA 93 VAL 94 SER 95 LYS 96 LEU 97 GLU 98 LEU 99 SER 100 LEU 101 GLN 102 GLU 103 LEU 104 GLN 105 VAL 106 SER 107 SER 108 ALA 109 ALA 110 ALA 111 GLY 112 VAL 113 PRO 114 GLY 115 THR 116 ASN 117 PRO 118 VAL 119 LEU 120 ASN 121 ASN 122 LEU 123 LEU 124 SER 125 CYS 126 VAL 127 GLN 128 GLU 129 ILE 130 SER 131 ASP 132 VAL 133 VAL 134 GLN 135 ARG stop_ _Sequence_homology_query_date 2009-12-26 _Sequence_homology_query_revised_last_date 2009-10-07 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 2KK1 "Solution Structure Of C-Terminal Domain Of Tyrosine-Protein Kinase Abl2 From Homo Sapiens, Northeast Structural Genomics Consortium (Nesg) Target Hr5537a" 100.00 135 100.00 100.00 2.99e-73 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $entity Human 9606 Eukaryota Metazoa Homo sapiens abl2 ; Tyrosine-protein kinase ABL2 EC 2.7.10.2 Abelson murine leukemia viral oncogene homolog 2 Abelson-related gene protein Tyrosine kinase ARG ; 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 . 'pET 14-15C' 'N Tag Sequence: MGHHHHHHSH' 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 1.2 mM '[U-100% 15N]' NACL 200 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 1.2 mM '[U-100% 13C; U-100% 15N]' NACL 200 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.2 mM '[U-10% 13C; U-100% 15N]' NACL 200 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'geometry optimization' 'structure solution' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task refinement 'data analysis' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 1.3 loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 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_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C-15N_simutaneous_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-15N simutaneous NOESY' _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 temperature 298 . K pH 4.5 . pH pressure 1.0 . atm 'ionic strength' 0.2 . M 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na 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 $AutoAssign stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D 1H-13C-15N simutaneous NOESY' 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 entity _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 2 2 GLY HA2 H 3.89 0.02 2 2 2 2 GLY HA3 H 3.89 0.02 2 3 2 2 GLY C C 174.2 0.5 1 4 2 2 GLY CA C 44.7 0.5 1 5 3 3 HIS H H 8.38 0.02 1 6 3 3 HIS HA H 4.61 0.02 1 7 3 3 HIS HB2 H 3.02 0.02 2 8 3 3 HIS HB3 H 3.15 0.02 2 9 3 3 HIS C C 174.5 0.5 1 10 3 3 HIS CA C 55.2 0.5 1 11 3 3 HIS CB C 28.8 0.5 1 12 3 3 HIS N N 117.6 0.5 1 13 4 4 HIS H H 8.52 0.02 1 14 4 4 HIS HA H 4.64 0.02 1 15 4 4 HIS HB2 H 3.11 0.02 2 16 4 4 HIS HB3 H 3.23 0.02 2 17 4 4 HIS C C 174.2 0.5 1 18 4 4 HIS CA C 55.1 0.5 1 19 4 4 HIS CB C 28.9 0.5 1 20 4 4 HIS N N 119.0 0.5 1 21 5 5 HIS H H 8.53 0.02 1 22 5 5 HIS HA H 4.41 0.02 1 23 5 5 HIS HB2 H 3.23 0.02 2 24 5 5 HIS HB3 H 3.07 0.02 2 25 5 5 HIS CA C 54.9 0.5 1 26 5 5 HIS CB C 27.3 0.5 1 27 5 5 HIS N N 121.6 0.5 1 28 6 6 HIS HA H 4.64 0.02 1 29 6 6 HIS HB2 H 3.16 0.02 2 30 6 6 HIS HB3 H 3.17 0.02 2 31 6 6 HIS C C 174.1 0.5 1 32 6 6 HIS CA C 55.1 0.5 1 33 6 6 HIS CB C 29.1 0.5 1 34 7 7 HIS H H 8.69 0.02 1 35 7 7 HIS HA H 4.65 0.02 1 36 7 7 HIS HB2 H 3.11 0.02 2 37 7 7 HIS HB3 H 3.15 0.02 2 38 7 7 HIS C C 174.2 0.5 1 39 7 7 HIS CA C 55.2 0.5 1 40 7 7 HIS CB C 29.3 0.5 1 41 7 7 HIS N N 121.4 0.5 1 42 8 8 HIS H H 8.66 0.02 1 43 8 8 HIS HA H 4.70 0.02 1 44 8 8 HIS HB2 H 3.13 0.02 2 45 8 8 HIS HB3 H 3.21 0.02 2 46 8 8 HIS C C 174.2 0.5 1 47 8 8 HIS CA C 55.0 0.5 1 48 8 8 HIS CB C 29.3 0.5 1 49 8 8 HIS N N 120.4 0.5 1 50 9 9 SER H H 8.49 0.02 1 51 9 9 SER HA H 4.39 0.02 1 52 9 9 SER HB2 H 3.80 0.02 2 53 9 9 SER HB3 H 3.80 0.02 2 54 9 9 SER C C 174.1 0.5 1 55 9 9 SER CA C 58.3 0.5 1 56 9 9 SER CB C 63.7 0.5 1 57 9 9 SER N N 118.1 0.5 1 58 10 10 HIS H H 8.71 0.02 1 59 10 10 HIS HA H 4.69 0.02 1 60 10 10 HIS HB2 H 3.17 0.02 2 61 10 10 HIS HB3 H 3.25 0.02 2 62 10 10 HIS HD2 H 7.27 0.02 1 63 10 10 HIS C C 174.2 0.5 1 64 10 10 HIS CA C 55.2 0.5 1 65 10 10 HIS CB C 28.8 0.5 1 66 10 10 HIS N N 120.7 0.5 1 67 11 11 MET H H 8.41 0.02 1 68 11 11 MET HA H 4.42 0.02 1 69 11 11 MET HB2 H 1.92 0.02 2 70 11 11 MET HB3 H 2.02 0.02 2 71 11 11 MET HE H 2.04 0.02 1 72 11 11 MET HG2 H 2.47 0.02 2 73 11 11 MET HG3 H 2.52 0.02 2 74 11 11 MET C C 175.8 0.5 1 75 11 11 MET CA C 55.1 0.5 1 76 11 11 MET CB C 32.8 0.5 1 77 11 11 MET CE C 16.7 0.5 1 78 11 11 MET CG C 31.7 0.5 1 79 11 11 MET N N 122.3 0.5 1 80 12 12 ALA H H 8.44 0.02 1 81 12 12 ALA HA H 4.28 0.02 1 82 12 12 ALA HB H 1.36 0.02 1 83 12 12 ALA C C 177.4 0.5 1 84 12 12 ALA CA C 52.4 0.5 1 85 12 12 ALA CB C 18.8 0.5 1 86 12 12 ALA N N 125.9 0.5 1 87 13 13 ASN H H 8.44 0.02 1 88 13 13 ASN HA H 4.66 0.02 1 89 13 13 ASN HB2 H 2.81 0.02 2 90 13 13 ASN HB3 H 2.77 0.02 2 91 13 13 ASN HD21 H 7.60 0.02 2 92 13 13 ASN HD22 H 6.90 0.02 2 93 13 13 ASN C C 175.9 0.5 1 94 13 13 ASN CA C 53.2 0.5 1 95 13 13 ASN CB C 38.8 0.5 1 96 13 13 ASN N N 118.3 0.5 1 97 13 13 ASN ND2 N 112.8 0.5 1 98 14 14 GLY H H 8.37 0.02 1 99 14 14 GLY HA2 H 3.92 0.02 2 100 14 14 GLY HA3 H 3.92 0.02 2 101 14 14 GLY C C 174.0 0.5 1 102 14 14 GLY CA C 45.2 0.5 1 103 14 14 GLY N N 109.6 0.5 1 104 15 15 ALA H H 8.14 0.02 1 105 15 15 ALA HA H 4.28 0.02 1 106 15 15 ALA HB H 1.38 0.02 1 107 15 15 ALA C C 177.3 0.5 1 108 15 15 ALA CA C 52.5 0.5 1 109 15 15 ALA CB C 19.1 0.5 1 110 15 15 ALA N N 123.8 0.5 1 111 16 16 ALA H H 8.03 0.02 1 112 16 16 ALA HA H 4.28 0.02 1 113 16 16 ALA HB H 1.40 0.02 1 114 16 16 ALA C C 178.4 0.5 1 115 16 16 ALA CA C 52.6 0.5 1 116 16 16 ALA CB C 19.1 0.5 1 117 16 16 ALA N N 122.3 0.5 1 118 17 17 GLY H H 8.32 0.02 1 119 17 17 GLY HA2 H 3.96 0.02 2 120 17 17 GLY HA3 H 3.96 0.02 2 121 17 17 GLY C C 174.5 0.5 1 122 17 17 GLY CA C 45.2 0.5 1 123 17 17 GLY N N 107.8 0.5 1 124 18 18 THR H H 7.97 0.02 1 125 18 18 THR HA H 4.29 0.02 1 126 18 18 THR HB H 4.19 0.02 1 127 18 18 THR HG2 H 1.17 0.02 1 128 18 18 THR C C 174.6 0.5 1 129 18 18 THR CA C 62.0 0.5 1 130 18 18 THR CB C 69.7 0.5 1 131 18 18 THR CG2 C 21.4 0.5 1 132 18 18 THR N N 113.8 0.5 1 133 19 19 LYS H H 8.35 0.02 1 134 19 19 LYS HA H 4.27 0.02 1 135 19 19 LYS HB2 H 1.75 0.02 2 136 19 19 LYS HB3 H 1.81 0.02 2 137 19 19 LYS HD2 H 1.65 0.02 2 138 19 19 LYS HD3 H 1.65 0.02 2 139 19 19 LYS HE2 H 2.96 0.02 2 140 19 19 LYS HE3 H 2.96 0.02 2 141 19 19 LYS HG2 H 1.36 0.02 2 142 19 19 LYS HG3 H 1.44 0.02 2 143 19 19 LYS C C 176.6 0.5 1 144 19 19 LYS CA C 56.5 0.5 1 145 19 19 LYS CB C 32.8 0.5 1 146 19 19 LYS CD C 28.9 0.5 1 147 19 19 LYS CE C 41.8 0.5 1 148 19 19 LYS CG C 24.6 0.5 1 149 19 19 LYS N N 124.0 0.5 1 150 20 20 VAL H H 8.06 0.02 1 151 20 20 VAL HA H 3.99 0.02 1 152 20 20 VAL HB H 2.00 0.02 1 153 20 20 VAL HG1 H 0.91 0.02 2 154 20 20 VAL HG2 H 0.89 0.02 2 155 20 20 VAL C C 175.9 0.5 1 156 20 20 VAL CA C 62.4 0.5 1 157 20 20 VAL CB C 32.6 0.5 1 158 20 20 VAL CG1 C 20.6 0.5 1 159 20 20 VAL CG2 C 21.1 0.5 1 160 20 20 VAL N N 121.7 0.5 1 161 21 21 ALA H H 8.31 0.02 1 162 21 21 ALA HA H 4.29 0.02 1 163 21 21 ALA HB H 1.34 0.02 1 164 21 21 ALA C C 177.6 0.5 1 165 21 21 ALA CA C 52.4 0.5 1 166 21 21 ALA CB C 19.0 0.5 1 167 21 21 ALA N N 127.7 0.5 1 168 22 22 LEU H H 8.15 0.02 1 169 22 22 LEU HA H 4.28 0.02 1 170 22 22 LEU HB2 H 1.54 0.02 1 171 22 22 LEU HB3 H 1.62 0.02 1 172 22 22 LEU HD1 H 0.89 0.02 1 173 22 22 LEU HD2 H 0.84 0.02 1 174 22 22 LEU HG H 1.62 0.02 1 175 22 22 LEU C C 177.4 0.5 1 176 22 22 LEU CA C 55.2 0.5 1 177 22 22 LEU CB C 42.2 0.5 1 178 22 22 LEU CD1 C 24.6 0.5 1 179 22 22 LEU CD2 C 23.4 0.5 1 180 22 22 LEU CG C 26.8 0.5 1 181 22 22 LEU N N 121.8 0.5 1 182 23 23 ARG H H 8.24 0.02 1 183 23 23 ARG HA H 4.29 0.02 1 184 23 23 ARG HB2 H 1.75 0.02 2 185 23 23 ARG HB3 H 1.82 0.02 2 186 23 23 ARG HD2 H 3.17 0.02 2 187 23 23 ARG HD3 H 3.17 0.02 2 188 23 23 ARG HE H 7.19 0.02 1 189 23 23 ARG HG2 H 1.57 0.02 2 190 23 23 ARG HG3 H 1.62 0.02 2 191 23 23 ARG C C 176.3 0.5 1 192 23 23 ARG CA C 56.0 0.5 1 193 23 23 ARG CB C 30.6 0.5 1 194 23 23 ARG CD C 43.2 0.5 1 195 23 23 ARG CG C 27.0 0.5 1 196 23 23 ARG N N 122.0 0.5 1 197 23 23 ARG NE N 84.6 0.5 1 198 24 24 LYS H H 8.37 0.02 1 199 24 24 LYS HA H 4.33 0.02 1 200 24 24 LYS HB2 H 1.75 0.02 2 201 24 24 LYS HB3 H 1.81 0.02 2 202 24 24 LYS HD2 H 1.66 0.02 2 203 24 24 LYS HD3 H 1.66 0.02 2 204 24 24 LYS HE2 H 2.96 0.02 2 205 24 24 LYS HE3 H 2.96 0.02 2 206 24 24 LYS HG2 H 1.38 0.02 2 207 24 24 LYS HG3 H 1.45 0.02 2 208 24 24 LYS C C 176.8 0.5 1 209 24 24 LYS CA C 56.4 0.5 1 210 24 24 LYS CB C 32.7 0.5 1 211 24 24 LYS CD C 28.9 0.5 1 212 24 24 LYS CE C 41.8 0.5 1 213 24 24 LYS CG C 24.6 0.5 1 214 24 24 LYS N N 122.9 0.5 1 215 25 25 THR H H 8.10 0.02 1 216 25 25 THR HA H 4.29 0.02 1 217 25 25 THR HB H 4.20 0.02 1 218 25 25 THR HG2 H 1.19 0.02 1 219 25 25 THR C C 174.6 0.5 1 220 25 25 THR CA C 61.5 0.5 1 221 25 25 THR CB C 69.8 0.5 1 222 25 25 THR CG2 C 21.3 0.5 1 223 25 25 THR N N 115.5 0.5 1 224 26 26 LYS H H 8.37 0.02 1 225 26 26 LYS HA H 4.27 0.02 1 226 26 26 LYS HB2 H 1.75 0.02 2 227 26 26 LYS HB3 H 1.82 0.02 2 228 26 26 LYS HD2 H 1.66 0.02 2 229 26 26 LYS HD3 H 1.66 0.02 2 230 26 26 LYS HE2 H 2.97 0.02 2 231 26 26 LYS HE3 H 2.97 0.02 2 232 26 26 LYS HG2 H 1.43 0.02 2 233 26 26 LYS HG3 H 1.38 0.02 2 234 26 26 LYS C C 176.6 0.5 1 235 26 26 LYS CA C 56.6 0.5 1 236 26 26 LYS CB C 32.7 0.5 1 237 26 26 LYS CD C 28.9 0.5 1 238 26 26 LYS CE C 41.8 0.5 1 239 26 26 LYS CG C 24.5 0.5 1 240 26 26 LYS N N 123.7 0.5 1 241 27 27 GLN H H 8.39 0.02 1 242 27 27 GLN HA H 4.24 0.02 1 243 27 27 GLN HB2 H 1.96 0.02 2 244 27 27 GLN HB3 H 2.06 0.02 2 245 27 27 GLN HE21 H 6.85 0.02 2 246 27 27 GLN HE22 H 7.54 0.02 2 247 27 27 GLN HG2 H 2.35 0.02 2 248 27 27 GLN HG3 H 2.36 0.02 2 249 27 27 GLN C C 175.9 0.5 1 250 27 27 GLN CA C 56.1 0.5 1 251 27 27 GLN CB C 29.3 0.5 1 252 27 27 GLN CG C 33.7 0.5 1 253 27 27 GLN N N 121.7 0.5 1 254 27 27 GLN NE2 N 112.6 0.5 1 255 28 28 ALA H H 8.33 0.02 1 256 28 28 ALA HA H 4.24 0.02 1 257 28 28 ALA HB H 1.38 0.02 1 258 28 28 ALA C C 177.7 0.5 1 259 28 28 ALA CA C 52.5 0.5 1 260 28 28 ALA CB C 19.1 0.5 1 261 28 28 ALA N N 125.4 0.5 1 262 29 29 ALA H H 8.25 0.02 1 263 29 29 ALA HA H 4.23 0.02 1 264 29 29 ALA HB H 1.38 0.02 1 265 29 29 ALA C C 178.0 0.5 1 266 29 29 ALA CA C 52.5 0.5 1 267 29 29 ALA CB C 19.1 0.5 1 268 29 29 ALA N N 123.0 0.5 1 269 30 30 GLU H H 8.26 0.02 1 270 30 30 GLU HA H 4.22 0.02 1 271 30 30 GLU HB2 H 1.96 0.02 2 272 30 30 GLU HB3 H 2.02 0.02 2 273 30 30 GLU HG2 H 2.29 0.02 2 274 30 30 GLU HG3 H 2.33 0.02 2 275 30 30 GLU C C 176.5 0.5 1 276 30 30 GLU CA C 56.4 0.5 1 277 30 30 GLU CB C 29.5 0.5 1 278 30 30 GLU CG C 35.2 0.5 1 279 30 30 GLU N N 119.7 0.5 1 280 31 31 LYS H H 8.23 0.02 1 281 31 31 LYS HA H 4.28 0.02 1 282 31 31 LYS HB2 H 1.74 0.02 2 283 31 31 LYS HB3 H 1.81 0.02 2 284 31 31 LYS HD2 H 1.66 0.02 2 285 31 31 LYS HD3 H 1.66 0.02 2 286 31 31 LYS HE2 H 2.96 0.02 2 287 31 31 LYS HE3 H 2.97 0.02 2 288 31 31 LYS HG2 H 1.44 0.02 2 289 31 31 LYS HG3 H 1.39 0.02 2 290 31 31 LYS C C 176.5 0.5 1 291 31 31 LYS CA C 56.4 0.5 1 292 31 31 LYS CB C 32.8 0.5 1 293 31 31 LYS CD C 28.9 0.5 1 294 31 31 LYS CE C 41.8 0.5 1 295 31 31 LYS CG C 24.7 0.5 1 296 31 31 LYS N N 122.7 0.5 1 297 32 32 ILE H H 8.14 0.02 1 298 32 32 ILE HA H 4.11 0.02 1 299 32 32 ILE HB H 1.82 0.02 1 300 32 32 ILE HD1 H 0.78 0.02 1 301 32 32 ILE HG12 H 1.16 0.02 2 302 32 32 ILE HG13 H 1.44 0.02 2 303 32 32 ILE HG2 H 0.85 0.02 1 304 32 32 ILE C C 176.4 0.5 1 305 32 32 ILE CA C 61.2 0.5 1 306 32 32 ILE CB C 38.6 0.5 1 307 32 32 ILE CD1 C 12.5 0.5 1 308 32 32 ILE CG1 C 27.2 0.5 1 309 32 32 ILE CG2 C 17.1 0.5 1 310 32 32 ILE N N 122.3 0.5 1 311 33 33 SER H H 8.23 0.02 1 312 33 33 SER HA H 4.40 0.02 1 313 33 33 SER HB2 H 3.91 0.02 2 314 33 33 SER HB3 H 3.85 0.02 2 315 33 33 SER C C 174.8 0.5 1 316 33 33 SER CA C 58.3 0.5 1 317 33 33 SER CB C 63.7 0.5 1 318 33 33 SER N N 119.6 0.5 1 319 34 34 ALA H H 8.43 0.02 1 320 34 34 ALA HA H 4.22 0.02 1 321 34 34 ALA HB H 1.42 0.02 1 322 34 34 ALA C C 179.5 0.5 1 323 34 34 ALA CA C 53.5 0.5 1 324 34 34 ALA CB C 18.8 0.5 1 325 34 34 ALA N N 126.0 0.5 1 326 35 35 ASP H H 8.38 0.02 1 327 35 35 ASP HA H 4.52 0.02 1 328 35 35 ASP HB2 H 2.67 0.02 2 329 35 35 ASP HB3 H 2.75 0.02 2 330 35 35 ASP C C 176.5 0.5 1 331 35 35 ASP CA C 54.8 0.5 1 332 35 35 ASP CB C 40.2 0.5 1 333 35 35 ASP N N 118.2 0.5 1 334 36 36 LYS H H 8.00 0.02 1 335 36 36 LYS HA H 4.27 0.02 1 336 36 36 LYS HB2 H 1.82 0.02 2 337 36 36 LYS HB3 H 1.88 0.02 2 338 36 36 LYS HD2 H 1.67 0.02 2 339 36 36 LYS HD3 H 1.67 0.02 2 340 36 36 LYS HE2 H 2.96 0.02 2 341 36 36 LYS HE3 H 2.96 0.02 2 342 36 36 LYS HG2 H 1.38 0.02 2 343 36 36 LYS HG3 H 1.47 0.02 2 344 36 36 LYS C C 177.0 0.5 1 345 36 36 LYS CA C 56.8 0.5 1 346 36 36 LYS CB C 32.9 0.5 1 347 36 36 LYS CD C 28.9 0.5 1 348 36 36 LYS CE C 41.8 0.5 1 349 36 36 LYS CG C 24.9 0.5 1 350 36 36 LYS N N 120.9 0.5 1 351 37 37 ILE H H 7.97 0.02 1 352 37 37 ILE HA H 4.02 0.02 1 353 37 37 ILE HB H 1.97 0.02 1 354 37 37 ILE HD1 H 0.78 0.02 1 355 37 37 ILE HG12 H 1.28 0.02 2 356 37 37 ILE HG13 H 1.56 0.02 2 357 37 37 ILE HG2 H 0.94 0.02 1 358 37 37 ILE C C 176.1 0.5 1 359 37 37 ILE CA C 61.3 0.5 1 360 37 37 ILE CB C 38.1 0.5 1 361 37 37 ILE CD1 C 12.1 0.5 1 362 37 37 ILE CG1 C 27.6 0.5 1 363 37 37 ILE CG2 C 17.3 0.5 1 364 37 37 ILE N N 121.8 0.5 1 365 38 38 SER H H 7.98 0.02 1 366 38 38 SER HA H 4.54 0.02 1 367 38 38 SER HB2 H 4.01 0.02 2 368 38 38 SER HB3 H 4.22 0.02 2 369 38 38 SER C C 174.7 0.5 1 370 38 38 SER CA C 58.2 0.5 1 371 38 38 SER CB C 64.4 0.5 1 372 38 38 SER N N 119.0 0.5 1 373 39 39 LYS H H 8.69 0.02 1 374 39 39 LYS HA H 3.40 0.02 1 375 39 39 LYS HB2 H 1.76 0.02 2 376 39 39 LYS HB3 H 2.08 0.02 2 377 39 39 LYS HD2 H 1.68 0.02 2 378 39 39 LYS HD3 H 1.71 0.02 2 379 39 39 LYS HE2 H 2.93 0.02 2 380 39 39 LYS HE3 H 2.93 0.02 2 381 39 39 LYS HG2 H 1.13 0.02 2 382 39 39 LYS HG3 H 1.16 0.02 2 383 39 39 LYS C C 177.4 0.5 1 384 39 39 LYS CA C 59.8 0.5 1 385 39 39 LYS CB C 32.4 0.5 1 386 39 39 LYS CD C 29.8 0.5 1 387 39 39 LYS CE C 41.8 0.5 1 388 39 39 LYS CG C 24.1 0.5 1 389 39 39 LYS N N 124.2 0.5 1 390 40 40 GLU H H 8.28 0.02 1 391 40 40 GLU HA H 3.84 0.02 1 392 40 40 GLU HB2 H 1.90 0.02 2 393 40 40 GLU HB3 H 2.04 0.02 2 394 40 40 GLU HG2 H 2.31 0.02 2 395 40 40 GLU HG3 H 2.39 0.02 2 396 40 40 GLU C C 178.4 0.5 1 397 40 40 GLU CA C 59.4 0.5 1 398 40 40 GLU CB C 28.3 0.5 1 399 40 40 GLU CG C 35.3 0.5 1 400 40 40 GLU N N 116.3 0.5 1 401 41 41 ALA H H 7.89 0.02 1 402 41 41 ALA HA H 3.91 0.02 1 403 41 41 ALA HB H 1.17 0.02 1 404 41 41 ALA C C 179.9 0.5 1 405 41 41 ALA CA C 54.7 0.5 1 406 41 41 ALA CB C 17.9 0.5 1 407 41 41 ALA N N 122.3 0.5 1 408 42 42 LEU H H 7.49 0.02 1 409 42 42 LEU HA H 3.48 0.02 1 410 42 42 LEU HB2 H 1.38 0.02 1 411 42 42 LEU HB3 H 1.54 0.02 1 412 42 42 LEU HD1 H 0.63 0.02 1 413 42 42 LEU HD2 H 0.56 0.02 1 414 42 42 LEU HG H 1.49 0.02 1 415 42 42 LEU C C 178.9 0.5 1 416 42 42 LEU CA C 59.8 0.5 1 417 42 42 LEU CB C 42.3 0.5 1 418 42 42 LEU CD1 C 27.4 0.5 1 419 42 42 LEU CD2 C 24.1 0.5 1 420 42 42 LEU CG C 28.5 0.5 1 421 42 42 LEU N N 121.0 0.5 1 422 43 43 LEU H H 8.29 0.02 1 423 43 43 LEU HA H 3.78 0.02 1 424 43 43 LEU HB2 H 1.73 0.02 1 425 43 43 LEU HB3 H 1.28 0.02 1 426 43 43 LEU HD1 H 0.70 0.02 1 427 43 43 LEU HD2 H 0.75 0.02 1 428 43 43 LEU HG H 1.64 0.02 1 429 43 43 LEU C C 179.4 0.5 1 430 43 43 LEU CA C 57.6 0.5 1 431 43 43 LEU CB C 40.9 0.5 1 432 43 43 LEU CD1 C 25.7 0.5 1 433 43 43 LEU CD2 C 22.3 0.5 1 434 43 43 LEU CG C 27.0 0.5 1 435 43 43 LEU N N 119.2 0.5 1 436 44 44 GLU H H 8.33 0.02 1 437 44 44 GLU HA H 4.05 0.02 1 438 44 44 GLU HB2 H 2.02 0.02 2 439 44 44 GLU HB3 H 2.08 0.02 2 440 44 44 GLU HG2 H 2.34 0.02 2 441 44 44 GLU HG3 H 2.51 0.02 2 442 44 44 GLU C C 178.6 0.5 1 443 44 44 GLU CA C 58.9 0.5 1 444 44 44 GLU CB C 28.3 0.5 1 445 44 44 GLU CG C 34.6 0.5 1 446 44 44 GLU N N 119.6 0.5 1 447 45 45 CYS H H 7.69 0.02 1 448 45 45 CYS HA H 4.12 0.02 1 449 45 45 CYS HB2 H 2.94 0.02 2 450 45 45 CYS HB3 H 3.13 0.02 2 451 45 45 CYS C C 176.1 0.5 1 452 45 45 CYS CA C 62.5 0.5 1 453 45 45 CYS CB C 26.2 0.5 1 454 45 45 CYS N N 120.9 0.5 1 455 46 46 ALA H H 8.54 0.02 1 456 46 46 ALA HA H 3.90 0.02 1 457 46 46 ALA HB H 1.34 0.02 1 458 46 46 ALA C C 179.2 0.5 1 459 46 46 ALA CA C 55.5 0.5 1 460 46 46 ALA CB C 16.8 0.5 1 461 46 46 ALA N N 121.5 0.5 1 462 47 47 ASP H H 8.46 0.02 1 463 47 47 ASP HA H 4.34 0.02 1 464 47 47 ASP HB2 H 2.72 0.02 2 465 47 47 ASP HB3 H 2.84 0.02 2 466 47 47 ASP C C 178.8 0.5 1 467 47 47 ASP CA C 56.6 0.5 1 468 47 47 ASP CB C 39.8 0.5 1 469 47 47 ASP N N 119.0 0.5 1 470 48 48 LEU H H 8.04 0.02 1 471 48 48 LEU HA H 4.11 0.02 1 472 48 48 LEU HB2 H 1.78 0.02 1 473 48 48 LEU HB3 H 1.89 0.02 1 474 48 48 LEU HD1 H 0.92 0.02 1 475 48 48 LEU HD2 H 0.91 0.02 1 476 48 48 LEU HG H 1.71 0.02 1 477 48 48 LEU C C 180.0 0.5 1 478 48 48 LEU CA C 58.0 0.5 1 479 48 48 LEU CB C 41.7 0.5 1 480 48 48 LEU CD1 C 24.3 0.5 1 481 48 48 LEU CD2 C 23.9 0.5 1 482 48 48 LEU CG C 26.8 0.5 1 483 48 48 LEU N N 123.0 0.5 1 484 49 49 LEU H H 8.30 0.02 1 485 49 49 LEU HA H 4.11 0.02 1 486 49 49 LEU HB2 H 1.50 0.02 1 487 49 49 LEU HB3 H 1.92 0.02 1 488 49 49 LEU HD1 H 0.91 0.02 1 489 49 49 LEU HD2 H 0.80 0.02 1 490 49 49 LEU HG H 1.57 0.02 1 491 49 49 LEU C C 177.2 0.5 1 492 49 49 LEU CA C 57.6 0.5 1 493 49 49 LEU CB C 41.2 0.5 1 494 49 49 LEU CD1 C 23.4 0.5 1 495 49 49 LEU CD2 C 27.0 0.5 1 496 49 49 LEU CG C 27.0 0.5 1 497 49 49 LEU N N 120.9 0.5 1 498 50 50 SER H H 8.66 0.02 1 499 50 50 SER HA H 4.00 0.02 1 500 50 50 SER HB2 H 3.84 0.02 2 501 50 50 SER HB3 H 3.89 0.02 2 502 50 50 SER C C 176.8 0.5 1 503 50 50 SER CA C 62.5 0.5 1 504 50 50 SER CB C 62.6 0.5 1 505 50 50 SER N N 113.3 0.5 1 506 51 51 SER H H 7.98 0.02 1 507 51 51 SER HA H 4.22 0.02 1 508 51 51 SER HB2 H 3.94 0.02 2 509 51 51 SER HB3 H 3.98 0.02 2 510 51 51 SER C C 176.3 0.5 1 511 51 51 SER CA C 61.2 0.5 1 512 51 51 SER CB C 62.7 0.5 1 513 51 51 SER N N 115.9 0.5 1 514 52 52 ALA H H 8.03 0.02 1 515 52 52 ALA HA H 4.13 0.02 1 516 52 52 ALA HB H 1.48 0.02 1 517 52 52 ALA C C 178.5 0.5 1 518 52 52 ALA CA C 54.5 0.5 1 519 52 52 ALA CB C 18.0 0.5 1 520 52 52 ALA N N 125.4 0.5 1 521 53 53 LEU H H 7.71 0.02 1 522 53 53 LEU HA H 4.18 0.02 1 523 53 53 LEU HB2 H 1.52 0.02 2 524 53 53 LEU HB3 H 1.99 0.02 2 525 53 53 LEU HD1 H 0.79 0.02 2 526 53 53 LEU HD2 H 0.97 0.02 2 527 53 53 LEU HG H 1.94 0.02 1 528 53 53 LEU C C 177.7 0.5 1 529 53 53 LEU CA C 56.5 0.5 1 530 53 53 LEU CB C 42.4 0.5 1 531 53 53 LEU CD1 C 26.2 0.5 1 532 53 53 LEU CD2 C 25.2 0.5 1 533 53 53 LEU CG C 27.0 0.5 1 534 53 53 LEU N N 113.8 0.5 1 535 54 54 THR H H 7.55 0.02 1 536 54 54 THR HA H 4.42 0.02 1 537 54 54 THR HB H 4.46 0.02 1 538 54 54 THR HG2 H 1.24 0.02 1 539 54 54 THR C C 174.1 0.5 1 540 54 54 THR CA C 61.6 0.5 1 541 54 54 THR CB C 69.3 0.5 1 542 54 54 THR CG2 C 21.6 0.5 1 543 54 54 THR N N 107.7 0.5 1 544 55 55 GLU H H 7.75 0.02 1 545 55 55 GLU HA H 4.76 0.02 1 546 55 55 GLU HB2 H 1.99 0.02 2 547 55 55 GLU HB3 H 2.04 0.02 2 548 55 55 GLU HG2 H 2.47 0.02 2 549 55 55 GLU HG3 H 2.40 0.02 2 550 55 55 GLU CA C 53.4 0.5 1 551 55 55 GLU CB C 30.1 0.5 1 552 55 55 GLU CG C 33.8 0.5 1 553 55 55 GLU N N 122.8 0.5 1 554 56 56 PRO HA H 4.67 0.02 1 555 56 56 PRO HB2 H 2.13 0.02 2 556 56 56 PRO HB3 H 2.00 0.02 2 557 56 56 PRO HD2 H 3.66 0.02 2 558 56 56 PRO HD3 H 3.65 0.02 2 559 56 56 PRO HG2 H 2.01 0.02 2 560 56 56 PRO HG3 H 2.01 0.02 2 561 56 56 PRO C C 176.2 0.5 1 562 56 56 PRO CA C 62.9 0.5 1 563 56 56 PRO CB C 29.2 0.5 1 564 56 56 PRO CD C 49.7 0.5 1 565 56 56 PRO CG C 27.6 0.5 1 566 57 57 VAL H H 8.01 0.02 1 567 57 57 VAL HA H 4.59 0.02 1 568 57 57 VAL HB H 2.09 0.02 1 569 57 57 VAL HG1 H 0.95 0.02 1 570 57 57 VAL HG2 H 0.86 0.02 1 571 57 57 VAL CA C 58.6 0.5 1 572 57 57 VAL CB C 32.8 0.5 1 573 57 57 VAL CG1 C 21.5 0.5 1 574 57 57 VAL CG2 C 19.4 0.5 1 575 57 57 VAL N N 121.4 0.5 1 576 58 58 PRO HA H 4.45 0.02 1 577 58 58 PRO HB2 H 1.95 0.02 2 578 58 58 PRO HB3 H 2.41 0.02 2 579 58 58 PRO HD2 H 3.62 0.02 2 580 58 58 PRO HD3 H 3.82 0.02 2 581 58 58 PRO HG2 H 2.03 0.02 2 582 58 58 PRO HG3 H 2.07 0.02 2 583 58 58 PRO C C 177.5 0.5 1 584 58 58 PRO CA C 62.6 0.5 1 585 58 58 PRO CB C 32.2 0.5 1 586 58 58 PRO CD C 50.6 0.5 1 587 58 58 PRO CG C 27.8 0.5 1 588 59 59 ASN H H 8.89 0.02 1 589 59 59 ASN HA H 4.33 0.02 1 590 59 59 ASN HB2 H 2.62 0.02 2 591 59 59 ASN HB3 H 2.87 0.02 2 592 59 59 ASN HD21 H 6.60 0.02 2 593 59 59 ASN HD22 H 7.79 0.02 2 594 59 59 ASN C C 177.6 0.5 1 595 59 59 ASN CA C 56.3 0.5 1 596 59 59 ASN CB C 38.4 0.5 1 597 59 59 ASN N N 122.2 0.5 1 598 59 59 ASN ND2 N 111.1 0.5 1 599 60 60 SER H H 8.66 0.02 1 600 60 60 SER HA H 4.01 0.02 1 601 60 60 SER HB2 H 3.91 0.02 2 602 60 60 SER HB3 H 3.91 0.02 2 603 60 60 SER C C 176.2 0.5 1 604 60 60 SER CA C 60.8 0.5 1 605 60 60 SER CB C 61.5 0.5 1 606 60 60 SER N N 113.2 0.5 1 607 61 61 GLN H H 7.42 0.02 1 608 61 61 GLN HA H 4.28 0.02 1 609 61 61 GLN HB2 H 2.10 0.02 2 610 61 61 GLN HB3 H 2.10 0.02 2 611 61 61 GLN HE21 H 6.88 0.02 2 612 61 61 GLN HE22 H 7.56 0.02 2 613 61 61 GLN HG2 H 2.28 0.02 2 614 61 61 GLN HG3 H 2.41 0.02 2 615 61 61 GLN C C 178.6 0.5 1 616 61 61 GLN CA C 57.9 0.5 1 617 61 61 GLN CB C 28.6 0.5 1 618 61 61 GLN CG C 33.7 0.5 1 619 61 61 GLN N N 122.2 0.5 1 620 61 61 GLN NE2 N 111.5 0.5 1 621 62 62 LEU H H 7.43 0.02 1 622 62 62 LEU HA H 3.85 0.02 1 623 62 62 LEU HB2 H 2.06 0.02 1 624 62 62 LEU HB3 H 1.14 0.02 1 625 62 62 LEU HD1 H 0.91 0.02 1 626 62 62 LEU HD2 H 0.68 0.02 1 627 62 62 LEU HG H 1.65 0.02 1 628 62 62 LEU C C 178.8 0.5 1 629 62 62 LEU CA C 57.9 0.5 1 630 62 62 LEU CB C 42.1 0.5 1 631 62 62 LEU CD1 C 26.0 0.5 1 632 62 62 LEU CD2 C 23.2 0.5 1 633 62 62 LEU CG C 26.1 0.5 1 634 62 62 LEU N N 120.6 0.5 1 635 63 63 VAL H H 8.20 0.02 1 636 63 63 VAL HA H 3.37 0.02 1 637 63 63 VAL HB H 2.02 0.02 1 638 63 63 VAL HG1 H 0.78 0.02 1 639 63 63 VAL HG2 H 0.91 0.02 1 640 63 63 VAL C C 178.0 0.5 1 641 63 63 VAL CA C 66.6 0.5 1 642 63 63 VAL CB C 31.7 0.5 1 643 63 63 VAL CG1 C 21.6 0.5 1 644 63 63 VAL CG2 C 23.0 0.5 1 645 63 63 VAL N N 118.2 0.5 1 646 64 64 ASP H H 7.96 0.02 1 647 64 64 ASP HA H 4.46 0.02 1 648 64 64 ASP HB2 H 2.75 0.02 2 649 64 64 ASP HB3 H 2.80 0.02 2 650 64 64 ASP C C 178.1 0.5 1 651 64 64 ASP CA C 57.7 0.5 1 652 64 64 ASP CB C 39.8 0.5 1 653 64 64 ASP N N 120.2 0.5 1 654 65 65 THR H H 8.38 0.02 1 655 65 65 THR HA H 3.97 0.02 1 656 65 65 THR HB H 4.07 0.02 1 657 65 65 THR HG2 H 1.23 0.02 1 658 65 65 THR C C 176.5 0.5 1 659 65 65 THR CA C 66.5 0.5 1 660 65 65 THR CB C 67.8 0.5 1 661 65 65 THR CG2 C 22.8 0.5 1 662 65 65 THR N N 118.1 0.5 1 663 66 66 GLY H H 8.90 0.02 1 664 66 66 GLY HA2 H 3.63 0.02 2 665 66 66 GLY HA3 H 3.63 0.02 2 666 66 66 GLY C C 174.2 0.5 1 667 66 66 GLY CA C 47.5 0.5 1 668 66 66 GLY N N 110.5 0.5 1 669 67 67 HIS H H 8.65 0.02 1 670 67 67 HIS HA H 4.22 0.02 1 671 67 67 HIS HB2 H 3.34 0.02 2 672 67 67 HIS HB3 H 3.41 0.02 2 673 67 67 HIS HD2 H 7.15 0.02 1 674 67 67 HIS C C 176.9 0.5 1 675 67 67 HIS CA C 59.0 0.5 1 676 67 67 HIS CB C 27.8 0.5 1 677 67 67 HIS CD2 C 118.6 0.5 1 678 67 67 HIS N N 120.1 0.5 1 679 68 68 GLN H H 7.86 0.02 1 680 68 68 GLN HA H 3.99 0.02 1 681 68 68 GLN HB2 H 2.22 0.02 2 682 68 68 GLN HB3 H 2.18 0.02 2 683 68 68 GLN HE21 H 6.86 0.02 2 684 68 68 GLN HE22 H 7.76 0.02 2 685 68 68 GLN HG2 H 2.23 0.02 2 686 68 68 GLN HG3 H 2.32 0.02 2 687 68 68 GLN C C 177.8 0.5 1 688 68 68 GLN CA C 58.8 0.5 1 689 68 68 GLN CB C 28.2 0.5 1 690 68 68 GLN CG C 33.9 0.5 1 691 68 68 GLN N N 121.4 0.5 1 692 68 68 GLN NE2 N 112.3 0.5 1 693 69 69 LEU H H 8.30 0.02 1 694 69 69 LEU HA H 4.33 0.02 1 695 69 69 LEU HB2 H 1.67 0.02 1 696 69 69 LEU HB3 H 2.16 0.02 1 697 69 69 LEU HD1 H 1.01 0.02 1 698 69 69 LEU HD2 H 0.87 0.02 1 699 69 69 LEU HG H 1.51 0.02 1 700 69 69 LEU C C 179.3 0.5 1 701 69 69 LEU CA C 58.2 0.5 1 702 69 69 LEU CB C 40.5 0.5 1 703 69 69 LEU CD1 C 23.3 0.5 1 704 69 69 LEU CD2 C 28.1 0.5 1 705 69 69 LEU CG C 27.0 0.5 1 706 69 69 LEU N N 120.3 0.5 1 707 70 70 LEU H H 8.46 0.02 1 708 70 70 LEU HA H 3.88 0.02 1 709 70 70 LEU HB2 H 1.71 0.02 1 710 70 70 LEU HB3 H 1.71 0.02 1 711 70 70 LEU HD1 H 0.82 0.02 1 712 70 70 LEU HD2 H 0.86 0.02 1 713 70 70 LEU HG H 1.61 0.02 1 714 70 70 LEU C C 179.1 0.5 1 715 70 70 LEU CA C 58.3 0.5 1 716 70 70 LEU CB C 41.5 0.5 1 717 70 70 LEU CD1 C 25.5 0.5 1 718 70 70 LEU CD2 C 25.0 0.5 1 719 70 70 LEU CG C 27.0 0.5 1 720 70 70 LEU N N 121.2 0.5 1 721 71 71 ASP H H 8.14 0.02 1 722 71 71 ASP HA H 4.42 0.02 1 723 71 71 ASP HB2 H 2.63 0.02 2 724 71 71 ASP HB3 H 2.81 0.02 2 725 71 71 ASP C C 180.0 0.5 1 726 71 71 ASP CA C 57.3 0.5 1 727 71 71 ASP CB C 39.3 0.5 1 728 71 71 ASP N N 121.1 0.5 1 729 72 72 TYR H H 8.32 0.02 1 730 72 72 TYR HA H 4.55 0.02 1 731 72 72 TYR HB2 H 3.02 0.02 2 732 72 72 TYR HB3 H 3.34 0.02 2 733 72 72 TYR HD1 H 7.15 0.02 3 734 72 72 TYR HD2 H 7.15 0.02 3 735 72 72 TYR HE1 H 6.81 0.02 3 736 72 72 TYR HE2 H 6.81 0.02 3 737 72 72 TYR C C 179.1 0.5 1 738 72 72 TYR CA C 60.5 0.5 1 739 72 72 TYR CB C 37.6 0.5 1 740 72 72 TYR CD1 C 131.8 0.5 1 741 72 72 TYR CE1 C 118.3 0.5 1 742 72 72 TYR N N 120.3 0.5 1 743 73 73 CYS H H 8.85 0.02 1 744 73 73 CYS HA H 4.38 0.02 1 745 73 73 CYS HB2 H 2.75 0.02 2 746 73 73 CYS HB3 H 3.32 0.02 2 747 73 73 CYS HG H 2.94 0.02 1 748 73 73 CYS C C 177.3 0.5 1 749 73 73 CYS CA C 64.4 0.5 1 750 73 73 CYS CB C 27.6 0.5 1 751 73 73 CYS N N 116.8 0.5 1 752 74 74 SER H H 8.41 0.02 1 753 74 74 SER HA H 4.29 0.02 1 754 74 74 SER HB2 H 4.07 0.02 2 755 74 74 SER HB3 H 4.07 0.02 2 756 74 74 SER C C 176.3 0.5 1 757 74 74 SER CA C 61.4 0.5 1 758 74 74 SER CB C 62.6 0.5 1 759 74 74 SER N N 115.9 0.5 1 760 75 75 GLY H H 7.79 0.02 1 761 75 75 GLY HA2 H 4.32 0.02 2 762 75 75 GLY HA3 H 3.90 0.02 2 763 75 75 GLY C C 174.6 0.5 1 764 75 75 GLY CA C 45.6 0.5 1 765 75 75 GLY N N 107.5 0.5 1 766 76 76 TYR H H 8.04 0.02 1 767 76 76 TYR HA H 4.31 0.02 1 768 76 76 TYR HB2 H 2.76 0.02 2 769 76 76 TYR HB3 H 3.13 0.02 2 770 76 76 TYR HD1 H 6.50 0.02 3 771 76 76 TYR HD2 H 6.50 0.02 3 772 76 76 TYR HE1 H 6.47 0.02 3 773 76 76 TYR HE2 H 6.47 0.02 3 774 76 76 TYR C C 176.2 0.5 1 775 76 76 TYR CA C 60.0 0.5 1 776 76 76 TYR CB C 40.7 0.5 1 777 76 76 TYR CD1 C 133.0 0.5 1 778 76 76 TYR CE1 C 116.9 0.5 1 779 76 76 TYR N N 121.9 0.5 1 780 77 77 VAL H H 7.54 0.02 1 781 77 77 VAL HA H 3.45 0.02 1 782 77 77 VAL HB H 2.33 0.02 1 783 77 77 VAL HG1 H 1.06 0.02 1 784 77 77 VAL HG2 H 1.18 0.02 1 785 77 77 VAL C C 175.5 0.5 1 786 77 77 VAL CA C 65.5 0.5 1 787 77 77 VAL CB C 31.6 0.5 1 788 77 77 VAL CG1 C 19.2 0.5 1 789 77 77 VAL CG2 C 22.1 0.5 1 790 77 77 VAL N N 116.6 0.5 1 791 78 78 ASP H H 7.58 0.02 1 792 78 78 ASP HA H 4.38 0.02 1 793 78 78 ASP HB2 H 2.51 0.02 2 794 78 78 ASP HB3 H 2.74 0.02 2 795 78 78 ASP C C 177.0 0.5 1 796 78 78 ASP CA C 55.8 0.5 1 797 78 78 ASP CB C 39.9 0.5 1 798 78 78 ASP N N 116.4 0.5 1 799 79 79 CYS H H 8.04 0.02 1 800 79 79 CYS HA H 4.11 0.02 1 801 79 79 CYS HB2 H 1.84 0.02 2 802 79 79 CYS HB3 H 2.61 0.02 2 803 79 79 CYS C C 174.2 0.5 1 804 79 79 CYS CA C 58.6 0.5 1 805 79 79 CYS CB C 27.2 0.5 1 806 79 79 CYS N N 117.0 0.5 1 807 80 80 ILE H H 6.96 0.02 1 808 80 80 ILE HA H 4.12 0.02 1 809 80 80 ILE HB H 1.74 0.02 1 810 80 80 ILE HD1 H 0.27 0.02 1 811 80 80 ILE HG12 H 1.21 0.02 2 812 80 80 ILE HG13 H 0.82 0.02 2 813 80 80 ILE HG2 H 0.81 0.02 1 814 80 80 ILE CA C 58.7 0.5 1 815 80 80 ILE CB C 38.5 0.5 1 816 80 80 ILE CD1 C 13.2 0.5 1 817 80 80 ILE CG1 C 27.1 0.5 1 818 80 80 ILE CG2 C 17.2 0.5 1 819 80 80 ILE N N 123.2 0.5 1 820 81 81 PRO HA H 4.34 0.02 1 821 81 81 PRO HB2 H 2.25 0.02 2 822 81 81 PRO HB3 H 1.94 0.02 2 823 81 81 PRO HD2 H 3.85 0.02 2 824 81 81 PRO HD3 H 4.04 0.02 2 825 81 81 PRO HG2 H 2.00 0.02 2 826 81 81 PRO HG3 H 2.05 0.02 2 827 81 81 PRO C C 178.0 0.5 1 828 81 81 PRO CA C 64.7 0.5 1 829 81 81 PRO CB C 32.6 0.5 1 830 81 81 PRO CD C 51.2 0.5 1 831 81 81 PRO CG C 27.3 0.5 1 832 82 82 GLN H H 7.56 0.02 1 833 82 82 GLN HA H 4.60 0.02 1 834 82 82 GLN HB2 H 2.20 0.02 2 835 82 82 GLN HB3 H 2.09 0.02 2 836 82 82 GLN HE21 H 6.94 0.02 2 837 82 82 GLN HE22 H 7.64 0.02 2 838 82 82 GLN HG2 H 2.44 0.02 2 839 82 82 GLN HG3 H 2.45 0.02 2 840 82 82 GLN C C 177.4 0.5 1 841 82 82 GLN CA C 55.6 0.5 1 842 82 82 GLN CB C 28.8 0.5 1 843 82 82 GLN CG C 33.6 0.5 1 844 82 82 GLN N N 115.9 0.5 1 845 82 82 GLN NE2 N 112.4 0.5 1 846 83 83 THR H H 8.88 0.02 1 847 83 83 THR HA H 3.75 0.02 1 848 83 83 THR HB H 4.17 0.02 1 849 83 83 THR HG2 H 1.24 0.02 1 850 83 83 THR C C 176.3 0.5 1 851 83 83 THR CA C 66.5 0.5 1 852 83 83 THR CB C 68.7 0.5 1 853 83 83 THR CG2 C 22.0 0.5 1 854 83 83 THR N N 122.7 0.5 1 855 84 84 ARG H H 8.99 0.02 1 856 84 84 ARG HA H 4.25 0.02 1 857 84 84 ARG HB2 H 1.81 0.02 2 858 84 84 ARG HB3 H 1.90 0.02 2 859 84 84 ARG HD2 H 3.20 0.02 2 860 84 84 ARG HD3 H 3.20 0.02 2 861 84 84 ARG HE H 7.25 0.02 1 862 84 84 ARG HG2 H 1.64 0.02 2 863 84 84 ARG HG3 H 1.64 0.02 2 864 84 84 ARG C C 178.9 0.5 1 865 84 84 ARG CA C 59.1 0.5 1 866 84 84 ARG CB C 29.3 0.5 1 867 84 84 ARG CD C 43.2 0.5 1 868 84 84 ARG CG C 26.8 0.5 1 869 84 84 ARG N N 120.1 0.5 1 870 84 84 ARG NE N 84.5 0.5 1 871 85 85 ASN H H 7.27 0.02 1 872 85 85 ASN HA H 4.81 0.02 1 873 85 85 ASN HB2 H 2.69 0.02 2 874 85 85 ASN HB3 H 2.82 0.02 2 875 85 85 ASN HD21 H 7.25 0.02 2 876 85 85 ASN HD22 H 8.08 0.02 2 877 85 85 ASN C C 176.8 0.5 1 878 85 85 ASN CA C 54.8 0.5 1 879 85 85 ASN CB C 37.6 0.5 1 880 85 85 ASN N N 117.4 0.5 1 881 85 85 ASN ND2 N 114.5 0.5 1 882 86 86 LYS H H 8.34 0.02 1 883 86 86 LYS HA H 3.89 0.02 1 884 86 86 LYS HB2 H 1.79 0.02 2 885 86 86 LYS HB3 H 1.95 0.02 2 886 86 86 LYS HD2 H 1.66 0.02 2 887 86 86 LYS HD3 H 1.66 0.02 2 888 86 86 LYS HE2 H 3.07 0.02 2 889 86 86 LYS HE3 H 2.96 0.02 2 890 86 86 LYS HG2 H 1.42 0.02 2 891 86 86 LYS HG3 H 1.47 0.02 2 892 86 86 LYS C C 178.6 0.5 1 893 86 86 LYS CA C 60.8 0.5 1 894 86 86 LYS CB C 32.7 0.5 1 895 86 86 LYS CD C 29.9 0.5 1 896 86 86 LYS CE C 41.8 0.5 1 897 86 86 LYS CG C 25.0 0.5 1 898 86 86 LYS N N 124.2 0.5 1 899 87 87 PHE H H 8.12 0.02 1 900 87 87 PHE HA H 4.26 0.02 1 901 87 87 PHE HB2 H 3.23 0.02 2 902 87 87 PHE HB3 H 3.23 0.02 2 903 87 87 PHE HD1 H 7.32 0.02 3 904 87 87 PHE HD2 H 7.32 0.02 3 905 87 87 PHE HE1 H 7.27 0.02 3 906 87 87 PHE HE2 H 7.27 0.02 3 907 87 87 PHE HZ H 7.10 0.02 1 908 87 87 PHE C C 178.1 0.5 1 909 87 87 PHE CA C 61.3 0.5 1 910 87 87 PHE CB C 38.2 0.5 1 911 87 87 PHE CD1 C 131.4 0.5 1 912 87 87 PHE CE1 C 130.0 0.5 1 913 87 87 PHE CZ C 129.2 0.5 1 914 87 87 PHE N N 118.3 0.5 1 915 88 88 ALA H H 7.86 0.02 1 916 88 88 ALA HA H 4.20 0.02 1 917 88 88 ALA HB H 1.66 0.02 1 918 88 88 ALA C C 180.6 0.5 1 919 88 88 ALA CA C 54.9 0.5 1 920 88 88 ALA CB C 18.1 0.5 1 921 88 88 ALA N N 121.7 0.5 1 922 89 89 PHE H H 8.69 0.02 1 923 89 89 PHE HA H 4.08 0.02 1 924 89 89 PHE HB2 H 3.31 0.02 2 925 89 89 PHE HB3 H 3.33 0.02 2 926 89 89 PHE HD1 H 7.07 0.02 3 927 89 89 PHE HD2 H 7.07 0.02 3 928 89 89 PHE HE1 H 7.40 0.02 3 929 89 89 PHE HE2 H 7.40 0.02 3 930 89 89 PHE HZ H 7.30 0.02 1 931 89 89 PHE C C 176.3 0.5 1 932 89 89 PHE CA C 62.0 0.5 1 933 89 89 PHE CB C 39.8 0.5 1 934 89 89 PHE CD1 C 131.3 0.5 1 935 89 89 PHE CE1 C 130.9 0.5 1 936 89 89 PHE CZ C 129.2 0.5 1 937 89 89 PHE N N 120.1 0.5 1 938 90 90 ARG H H 8.56 0.02 1 939 90 90 ARG HA H 3.79 0.02 1 940 90 90 ARG HB2 H 1.91 0.02 2 941 90 90 ARG HB3 H 1.95 0.02 2 942 90 90 ARG HD2 H 3.17 0.02 2 943 90 90 ARG HD3 H 3.17 0.02 2 944 90 90 ARG HE H 7.35 0.02 1 945 90 90 ARG HG2 H 2.02 0.02 2 946 90 90 ARG HG3 H 1.73 0.02 2 947 90 90 ARG C C 179.6 0.5 1 948 90 90 ARG CA C 60.0 0.5 1 949 90 90 ARG CB C 30.0 0.5 1 950 90 90 ARG CD C 43.4 0.5 1 951 90 90 ARG CG C 28.2 0.5 1 952 90 90 ARG N N 118.0 0.5 1 953 90 90 ARG NE N 84.7 0.5 1 954 91 91 GLU H H 8.12 0.02 1 955 91 91 GLU HA H 3.98 0.02 1 956 91 91 GLU HB2 H 1.99 0.02 2 957 91 91 GLU HB3 H 2.03 0.02 2 958 91 91 GLU HG2 H 2.23 0.02 2 959 91 91 GLU HG3 H 2.11 0.02 2 960 91 91 GLU C C 178.4 0.5 1 961 91 91 GLU CA C 58.9 0.5 1 962 91 91 GLU CB C 28.8 0.5 1 963 91 91 GLU CG C 35.0 0.5 1 964 91 91 GLU N N 119.3 0.5 1 965 92 92 ALA H H 7.82 0.02 1 966 92 92 ALA HA H 4.05 0.02 1 967 92 92 ALA HB H 1.43 0.02 1 968 92 92 ALA C C 179.8 0.5 1 969 92 92 ALA CA C 55.0 0.5 1 970 92 92 ALA CB C 18.0 0.5 1 971 92 92 ALA N N 123.4 0.5 1 972 93 93 VAL H H 8.43 0.02 1 973 93 93 VAL HA H 3.25 0.02 1 974 93 93 VAL HB H 1.83 0.02 1 975 93 93 VAL HG1 H 0.75 0.02 1 976 93 93 VAL HG2 H 0.29 0.02 1 977 93 93 VAL C C 177.9 0.5 1 978 93 93 VAL CA C 66.8 0.5 1 979 93 93 VAL CB C 31.3 0.5 1 980 93 93 VAL CG1 C 21.3 0.5 1 981 93 93 VAL CG2 C 23.1 0.5 1 982 93 93 VAL N N 119.9 0.5 1 983 94 94 SER H H 7.99 0.02 1 984 94 94 SER HA H 4.23 0.02 1 985 94 94 SER HB2 H 3.90 0.02 2 986 94 94 SER HB3 H 3.97 0.02 2 987 94 94 SER C C 177.2 0.5 1 988 94 94 SER CA C 61.6 0.5 1 989 94 94 SER CB C 62.7 0.5 1 990 94 94 SER N N 116.0 0.5 1 991 95 95 LYS H H 7.71 0.02 1 992 95 95 LYS HA H 4.02 0.02 1 993 95 95 LYS HB2 H 1.94 0.02 2 994 95 95 LYS HB3 H 1.94 0.02 2 995 95 95 LYS HD2 H 1.65 0.02 2 996 95 95 LYS HD3 H 1.66 0.02 2 997 95 95 LYS HE2 H 2.88 0.02 2 998 95 95 LYS HE3 H 2.88 0.02 2 999 95 95 LYS HG2 H 1.39 0.02 2 1000 95 95 LYS HG3 H 1.39 0.02 2 1001 95 95 LYS C C 179.4 0.5 1 1002 95 95 LYS CA C 59.6 0.5 1 1003 95 95 LYS CB C 32.3 0.5 1 1004 95 95 LYS CD C 29.3 0.5 1 1005 95 95 LYS CE C 41.8 0.5 1 1006 95 95 LYS CG C 25.6 0.5 1 1007 95 95 LYS N N 121.4 0.5 1 1008 96 96 LEU H H 8.27 0.02 1 1009 96 96 LEU HA H 4.04 0.02 1 1010 96 96 LEU HB2 H 1.38 0.02 1 1011 96 96 LEU HB3 H 2.23 0.02 1 1012 96 96 LEU HD1 H 0.77 0.02 1 1013 96 96 LEU HD2 H 0.75 0.02 1 1014 96 96 LEU HG H 1.40 0.02 1 1015 96 96 LEU C C 177.7 0.5 1 1016 96 96 LEU CA C 58.6 0.5 1 1017 96 96 LEU CB C 41.0 0.5 1 1018 96 96 LEU CD1 C 23.8 0.5 1 1019 96 96 LEU CD2 C 26.1 0.5 1 1020 96 96 LEU CG C 27.0 0.5 1 1021 96 96 LEU N N 124.8 0.5 1 1022 97 97 GLU H H 8.50 0.02 1 1023 97 97 GLU HA H 3.76 0.02 1 1024 97 97 GLU HB2 H 2.14 0.02 2 1025 97 97 GLU HB3 H 2.21 0.02 2 1026 97 97 GLU HG2 H 2.27 0.02 2 1027 97 97 GLU HG3 H 2.42 0.02 2 1028 97 97 GLU C C 179.1 0.5 1 1029 97 97 GLU CA C 59.9 0.5 1 1030 97 97 GLU CB C 28.7 0.5 1 1031 97 97 GLU CG C 35.1 0.5 1 1032 97 97 GLU N N 119.0 0.5 1 1033 98 98 LEU H H 7.74 0.02 1 1034 98 98 LEU HA H 4.11 0.02 1 1035 98 98 LEU HB2 H 1.65 0.02 2 1036 98 98 LEU HB3 H 1.78 0.02 2 1037 98 98 LEU HD1 H 0.86 0.02 2 1038 98 98 LEU HD2 H 0.88 0.02 2 1039 98 98 LEU HG H 1.71 0.02 1 1040 98 98 LEU C C 179.7 0.5 1 1041 98 98 LEU CA C 57.9 0.5 1 1042 98 98 LEU CB C 41.8 0.5 1 1043 98 98 LEU CD1 C 23.7 0.5 1 1044 98 98 LEU CD2 C 24.0 0.5 1 1045 98 98 LEU CG C 26.7 0.5 1 1046 98 98 LEU N N 119.2 0.5 1 1047 99 99 SER H H 8.29 0.02 1 1048 99 99 SER HA H 4.22 0.02 1 1049 99 99 SER HB2 H 3.76 0.02 2 1050 99 99 SER HB3 H 4.00 0.02 2 1051 99 99 SER C C 176.6 0.5 1 1052 99 99 SER CA C 62.4 0.5 1 1053 99 99 SER CB C 63.2 0.5 1 1054 99 99 SER N N 116.3 0.5 1 1055 100 100 LEU H H 8.49 0.02 1 1056 100 100 LEU HA H 3.96 0.02 1 1057 100 100 LEU HB2 H 1.82 0.02 1 1058 100 100 LEU HB3 H 1.38 0.02 1 1059 100 100 LEU HD1 H 0.60 0.02 1 1060 100 100 LEU HD2 H 0.68 0.02 1 1061 100 100 LEU HG H 1.78 0.02 1 1062 100 100 LEU C C 179.3 0.5 1 1063 100 100 LEU CA C 57.7 0.5 1 1064 100 100 LEU CB C 41.3 0.5 1 1065 100 100 LEU CD1 C 25.6 0.5 1 1066 100 100 LEU CD2 C 23.5 0.5 1 1067 100 100 LEU CG C 26.1 0.5 1 1068 100 100 LEU N N 120.9 0.5 1 1069 101 101 GLN H H 7.68 0.02 1 1070 101 101 GLN HA H 4.10 0.02 1 1071 101 101 GLN HB2 H 2.21 0.02 2 1072 101 101 GLN HB3 H 2.30 0.02 2 1073 101 101 GLN HE21 H 6.79 0.02 2 1074 101 101 GLN HE22 H 7.38 0.02 2 1075 101 101 GLN HG2 H 2.42 0.02 2 1076 101 101 GLN HG3 H 2.56 0.02 2 1077 101 101 GLN C C 178.7 0.5 1 1078 101 101 GLN CA C 58.8 0.5 1 1079 101 101 GLN CB C 27.9 0.5 1 1080 101 101 GLN CG C 33.8 0.5 1 1081 101 101 GLN N N 119.1 0.5 1 1082 101 101 GLN NE2 N 111.0 0.5 1 1083 102 102 GLU H H 7.85 0.02 1 1084 102 102 GLU HA H 4.05 0.02 1 1085 102 102 GLU HB2 H 2.08 0.02 2 1086 102 102 GLU HB3 H 2.23 0.02 2 1087 102 102 GLU HG2 H 2.36 0.02 2 1088 102 102 GLU HG3 H 2.52 0.02 2 1089 102 102 GLU C C 179.1 0.5 1 1090 102 102 GLU CA C 58.4 0.5 1 1091 102 102 GLU CB C 28.6 0.5 1 1092 102 102 GLU CG C 34.7 0.5 1 1093 102 102 GLU N N 118.4 0.5 1 1094 103 103 LEU H H 8.08 0.02 1 1095 103 103 LEU HA H 4.02 0.02 1 1096 103 103 LEU HB2 H 1.58 0.02 1 1097 103 103 LEU HB3 H 1.79 0.02 1 1098 103 103 LEU HD1 H 0.78 0.02 1 1099 103 103 LEU HD2 H 0.74 0.02 1 1100 103 103 LEU HG H 1.56 0.02 1 1101 103 103 LEU C C 178.2 0.5 1 1102 103 103 LEU CA C 57.0 0.5 1 1103 103 103 LEU CB C 41.9 0.5 1 1104 103 103 LEU CD1 C 24.1 0.5 1 1105 103 103 LEU CD2 C 25.2 0.5 1 1106 103 103 LEU CG C 26.6 0.5 1 1107 103 103 LEU N N 120.6 0.5 1 1108 104 104 GLN H H 7.90 0.02 1 1109 104 104 GLN HA H 4.09 0.02 1 1110 104 104 GLN HB2 H 2.19 0.02 2 1111 104 104 GLN HB3 H 2.22 0.02 2 1112 104 104 GLN HE21 H 6.96 0.02 2 1113 104 104 GLN HE22 H 7.43 0.02 2 1114 104 104 GLN HG2 H 2.38 0.02 2 1115 104 104 GLN HG3 H 2.47 0.02 2 1116 104 104 GLN C C 177.3 0.5 1 1117 104 104 GLN CA C 58.1 0.5 1 1118 104 104 GLN CB C 29.4 0.5 1 1119 104 104 GLN CG C 34.4 0.5 1 1120 104 104 GLN N N 117.7 0.5 1 1121 104 104 GLN NE2 N 111.8 0.5 1 1122 105 105 VAL H H 7.62 0.02 1 1123 105 105 VAL HA H 4.19 0.02 1 1124 105 105 VAL HB H 2.26 0.02 1 1125 105 105 VAL HG1 H 0.96 0.02 1 1126 105 105 VAL HG2 H 1.00 0.02 1 1127 105 105 VAL C C 176.8 0.5 1 1128 105 105 VAL CA C 62.6 0.5 1 1129 105 105 VAL CB C 32.0 0.5 1 1130 105 105 VAL CG1 C 21.0 0.5 1 1131 105 105 VAL CG2 C 20.1 0.5 1 1132 105 105 VAL N N 114.9 0.5 1 1133 106 106 SER H H 7.90 0.02 1 1134 106 106 SER HA H 4.46 0.02 1 1135 106 106 SER HB2 H 3.97 0.02 2 1136 106 106 SER HB3 H 3.98 0.02 2 1137 106 106 SER C C 175.0 0.5 1 1138 106 106 SER CA C 58.9 0.5 1 1139 106 106 SER CB C 63.9 0.5 1 1140 106 106 SER N N 116.9 0.5 1 1141 107 107 SER H H 8.23 0.02 1 1142 107 107 SER HA H 4.39 0.02 1 1143 107 107 SER HB2 H 3.92 0.02 2 1144 107 107 SER HB3 H 3.96 0.02 2 1145 107 107 SER C C 174.6 0.5 1 1146 107 107 SER CA C 58.4 0.5 1 1147 107 107 SER CB C 63.6 0.5 1 1148 107 107 SER N N 117.5 0.5 1 1149 108 108 ALA H H 8.08 0.02 1 1150 108 108 ALA HA H 4.28 0.02 1 1151 108 108 ALA HB H 1.38 0.02 1 1152 108 108 ALA C C 177.5 0.5 1 1153 108 108 ALA CA C 52.7 0.5 1 1154 108 108 ALA CB C 19.2 0.5 1 1155 108 108 ALA N N 124.9 0.5 1 1156 109 109 ALA H H 8.08 0.02 1 1157 109 109 ALA HA H 4.28 0.02 1 1158 109 109 ALA HB H 1.39 0.02 1 1159 109 109 ALA C C 177.7 0.5 1 1160 109 109 ALA CA C 52.4 0.5 1 1161 109 109 ALA CB C 19.4 0.5 1 1162 109 109 ALA N N 123.0 0.5 1 1163 110 110 ALA H H 8.30 0.02 1 1164 110 110 ALA HA H 4.28 0.02 1 1165 110 110 ALA HB H 1.38 0.02 1 1166 110 110 ALA C C 178.2 0.5 1 1167 110 110 ALA CA C 52.7 0.5 1 1168 110 110 ALA CB C 19.2 0.5 1 1169 110 110 ALA N N 123.2 0.5 1 1170 111 111 GLY H H 8.30 0.02 1 1171 111 111 GLY HA2 H 3.93 0.02 2 1172 111 111 GLY HA3 H 3.94 0.02 2 1173 111 111 GLY C C 173.7 0.5 1 1174 111 111 GLY CA C 45.1 0.5 1 1175 111 111 GLY N N 108.0 0.5 1 1176 112 112 VAL H H 7.93 0.02 1 1177 112 112 VAL HA H 4.42 0.02 1 1178 112 112 VAL HB H 2.12 0.02 1 1179 112 112 VAL HG1 H 0.97 0.02 1 1180 112 112 VAL HG2 H 0.92 0.02 1 1181 112 112 VAL CA C 60.0 0.5 1 1182 112 112 VAL CB C 32.2 0.5 1 1183 112 112 VAL CG1 C 20.7 0.5 1 1184 112 112 VAL CG2 C 20.2 0.5 1 1185 112 112 VAL N N 120.4 0.5 1 1186 113 113 PRO HA H 4.37 0.02 1 1187 113 113 PRO HB2 H 1.91 0.02 2 1188 113 113 PRO HB3 H 2.27 0.02 2 1189 113 113 PRO HD2 H 3.70 0.02 2 1190 113 113 PRO HD3 H 3.94 0.02 2 1191 113 113 PRO HG2 H 1.93 0.02 2 1192 113 113 PRO HG3 H 2.06 0.02 2 1193 113 113 PRO C C 177.3 0.5 1 1194 113 113 PRO CA C 63.9 0.5 1 1195 113 113 PRO CB C 31.8 0.5 1 1196 113 113 PRO CD C 50.9 0.5 1 1197 113 113 PRO CG C 27.5 0.5 1 1198 114 114 GLY H H 8.57 0.02 1 1199 114 114 GLY HA2 H 3.88 0.02 2 1200 114 114 GLY HA3 H 4.12 0.02 2 1201 114 114 GLY C C 174.9 0.5 1 1202 114 114 GLY CA C 45.2 0.5 1 1203 114 114 GLY N N 109.0 0.5 1 1204 115 115 THR H H 7.90 0.02 1 1205 115 115 THR HA H 4.40 0.02 1 1206 115 115 THR HB H 4.27 0.02 1 1207 115 115 THR HG2 H 1.13 0.02 1 1208 115 115 THR C C 174.3 0.5 1 1209 115 115 THR CA C 61.7 0.5 1 1210 115 115 THR CB C 69.7 0.5 1 1211 115 115 THR CG2 C 21.3 0.5 1 1212 115 115 THR N N 111.4 0.5 1 1213 116 116 ASN H H 8.45 0.02 1 1214 116 116 ASN HA H 4.97 0.02 1 1215 116 116 ASN HB2 H 2.85 0.02 2 1216 116 116 ASN HB3 H 2.93 0.02 2 1217 116 116 ASN HD21 H 7.01 0.02 2 1218 116 116 ASN HD22 H 7.92 0.02 2 1219 116 116 ASN CA C 51.5 0.5 1 1220 116 116 ASN CB C 38.9 0.5 1 1221 116 116 ASN N N 123.1 0.5 1 1222 116 116 ASN ND2 N 113.2 0.5 1 1223 117 117 PRO HA H 4.37 0.02 1 1224 117 117 PRO HB2 H 2.36 0.02 2 1225 117 117 PRO HB3 H 2.01 0.02 2 1226 117 117 PRO HD2 H 3.86 0.02 2 1227 117 117 PRO HD3 H 3.95 0.02 2 1228 117 117 PRO HG2 H 2.05 0.02 2 1229 117 117 PRO HG3 H 2.05 0.02 2 1230 117 117 PRO C C 178.4 0.5 1 1231 117 117 PRO CA C 64.8 0.5 1 1232 117 117 PRO CB C 32.1 0.5 1 1233 117 117 PRO CD C 51.0 0.5 1 1234 117 117 PRO CG C 27.3 0.5 1 1235 118 118 VAL H H 7.75 0.02 1 1236 118 118 VAL HA H 3.81 0.02 1 1237 118 118 VAL HB H 2.06 0.02 1 1238 118 118 VAL HG1 H 0.90 0.02 1 1239 118 118 VAL HG2 H 1.01 0.02 1 1240 118 118 VAL C C 178.3 0.5 1 1241 118 118 VAL CA C 65.2 0.5 1 1242 118 118 VAL CB C 31.5 0.5 1 1243 118 118 VAL CG1 C 21.7 0.5 1 1244 118 118 VAL CG2 C 22.2 0.5 1 1245 118 118 VAL N N 118.3 0.5 1 1246 119 119 LEU H H 7.54 0.02 1 1247 119 119 LEU HA H 4.03 0.02 1 1248 119 119 LEU HB2 H 1.54 0.02 1 1249 119 119 LEU HB3 H 1.87 0.02 1 1250 119 119 LEU HD1 H 0.94 0.02 1 1251 119 119 LEU HD2 H 0.80 0.02 1 1252 119 119 LEU HG H 1.62 0.02 1 1253 119 119 LEU C C 178.9 0.5 1 1254 119 119 LEU CA C 57.8 0.5 1 1255 119 119 LEU CB C 40.7 0.5 1 1256 119 119 LEU CD1 C 25.1 0.5 1 1257 119 119 LEU CD2 C 23.0 0.5 1 1258 119 119 LEU CG C 27.0 0.5 1 1259 119 119 LEU N N 119.7 0.5 1 1260 120 120 ASN H H 8.08 0.02 1 1261 120 120 ASN HA H 4.42 0.02 1 1262 120 120 ASN HB2 H 2.80 0.02 2 1263 120 120 ASN HB3 H 2.80 0.02 2 1264 120 120 ASN HD21 H 7.60 0.02 2 1265 120 120 ASN HD22 H 6.77 0.02 2 1266 120 120 ASN C C 178.1 0.5 1 1267 120 120 ASN CA C 56.1 0.5 1 1268 120 120 ASN CB C 37.8 0.5 1 1269 120 120 ASN N N 117.7 0.5 1 1270 120 120 ASN ND2 N 111.7 0.5 1 1271 121 121 ASN H H 8.12 0.02 1 1272 121 121 ASN HA H 4.49 0.02 1 1273 121 121 ASN HB2 H 2.80 0.02 2 1274 121 121 ASN HB3 H 2.98 0.02 2 1275 121 121 ASN HD21 H 6.88 0.02 2 1276 121 121 ASN HD22 H 7.78 0.02 2 1277 121 121 ASN C C 178.0 0.5 1 1278 121 121 ASN CA C 56.1 0.5 1 1279 121 121 ASN CB C 37.8 0.5 1 1280 121 121 ASN N N 120.0 0.5 1 1281 121 121 ASN ND2 N 112.5 0.5 1 1282 122 122 LEU H H 8.18 0.02 1 1283 122 122 LEU HA H 4.05 0.02 1 1284 122 122 LEU HB2 H 1.61 0.02 1 1285 122 122 LEU HB3 H 1.79 0.02 1 1286 122 122 LEU HD1 H 0.81 0.02 1 1287 122 122 LEU HD2 H 0.79 0.02 1 1288 122 122 LEU HG H 1.60 0.02 1 1289 122 122 LEU C C 173.8 0.5 1 1290 122 122 LEU CA C 58.5 0.5 1 1291 122 122 LEU CB C 41.9 0.5 1 1292 122 122 LEU CD1 C 25.2 0.5 1 1293 122 122 LEU CD2 C 26.1 0.5 1 1294 122 122 LEU CG C 27.0 0.5 1 1295 122 122 LEU N N 122.6 0.5 1 1296 123 123 LEU H H 8.26 0.02 1 1297 123 123 LEU HA H 3.85 0.02 1 1298 123 123 LEU HB2 H 1.65 0.02 1 1299 123 123 LEU HB3 H 1.86 0.02 1 1300 123 123 LEU HD1 H 0.93 0.02 1 1301 123 123 LEU HD2 H 0.88 0.02 1 1302 123 123 LEU HG H 1.57 0.02 1 1303 123 123 LEU C C 178.9 0.5 1 1304 123 123 LEU CA C 58.5 0.5 1 1305 123 123 LEU CB C 41.2 0.5 1 1306 123 123 LEU CD1 C 23.6 0.5 1 1307 123 123 LEU CD2 C 25.4 0.5 1 1308 123 123 LEU CG C 26.7 0.5 1 1309 123 123 LEU N N 119.7 0.5 1 1310 124 124 SER H H 7.95 0.02 1 1311 124 124 SER HA H 4.24 0.02 1 1312 124 124 SER HB2 H 4.00 0.02 2 1313 124 124 SER HB3 H 4.03 0.02 2 1314 124 124 SER C C 177.5 0.5 1 1315 124 124 SER CA C 61.6 0.5 1 1316 124 124 SER CB C 62.6 0.5 1 1317 124 124 SER N N 113.4 0.5 1 1318 125 125 CYS H H 8.04 0.02 1 1319 125 125 CYS HA H 4.35 0.02 1 1320 125 125 CYS HB2 H 2.74 0.02 2 1321 125 125 CYS HB3 H 3.21 0.02 2 1322 125 125 CYS C C 176.8 0.5 1 1323 125 125 CYS CA C 62.6 0.5 1 1324 125 125 CYS CB C 27.1 0.5 1 1325 125 125 CYS N N 119.8 0.5 1 1326 126 126 VAL H H 8.29 0.02 1 1327 126 126 VAL HA H 3.43 0.02 1 1328 126 126 VAL HB H 2.10 0.02 1 1329 126 126 VAL HG1 H 0.96 0.02 1 1330 126 126 VAL HG2 H 0.96 0.02 1 1331 126 126 VAL C C 177.8 0.5 1 1332 126 126 VAL CA C 67.1 0.5 1 1333 126 126 VAL CB C 31.4 0.5 1 1334 126 126 VAL CG1 C 22.7 0.5 1 1335 126 126 VAL CG2 C 23.8 0.5 1 1336 126 126 VAL N N 121.9 0.5 1 1337 127 127 GLN H H 8.20 0.02 1 1338 127 127 GLN HA H 3.97 0.02 1 1339 127 127 GLN HB2 H 2.06 0.02 2 1340 127 127 GLN HB3 H 2.23 0.02 2 1341 127 127 GLN HE21 H 6.82 0.02 2 1342 127 127 GLN HE22 H 7.48 0.02 2 1343 127 127 GLN HG2 H 2.35 0.02 2 1344 127 127 GLN HG3 H 2.49 0.02 2 1345 127 127 GLN C C 178.2 0.5 1 1346 127 127 GLN CA C 58.7 0.5 1 1347 127 127 GLN CB C 27.8 0.5 1 1348 127 127 GLN CG C 33.9 0.5 1 1349 127 127 GLN N N 119.7 0.5 1 1350 127 127 GLN NE2 N 112.4 0.5 1 1351 128 128 GLU H H 7.88 0.02 1 1352 128 128 GLU HA H 4.20 0.02 1 1353 128 128 GLU HB2 H 2.08 0.02 2 1354 128 128 GLU HB3 H 2.22 0.02 2 1355 128 128 GLU HG2 H 2.37 0.02 2 1356 128 128 GLU HG3 H 2.42 0.02 2 1357 128 128 GLU C C 178.4 0.5 1 1358 128 128 GLU CA C 59.0 0.5 1 1359 128 128 GLU CB C 28.4 0.5 1 1360 128 128 GLU CG C 34.2 0.5 1 1361 128 128 GLU N N 119.8 0.5 1 1362 129 129 ILE H H 8.00 0.02 1 1363 129 129 ILE HA H 3.46 0.02 1 1364 129 129 ILE HB H 2.00 0.02 1 1365 129 129 ILE HD1 H 0.64 0.02 1 1366 129 129 ILE HG12 H 0.75 0.02 2 1367 129 129 ILE HG13 H 1.74 0.02 2 1368 129 129 ILE HG2 H 0.82 0.02 1 1369 129 129 ILE C C 176.8 0.5 1 1370 129 129 ILE CA C 66.1 0.5 1 1371 129 129 ILE CB C 38.2 0.5 1 1372 129 129 ILE CD1 C 14.4 0.5 1 1373 129 129 ILE CG1 C 30.2 0.5 1 1374 129 129 ILE CG2 C 16.9 0.5 1 1375 129 129 ILE N N 119.5 0.5 1 1376 130 130 SER H H 8.04 0.02 1 1377 130 130 SER HA H 3.78 0.02 1 1378 130 130 SER HB2 H 3.82 0.02 2 1379 130 130 SER HB3 H 3.77 0.02 2 1380 130 130 SER C C 176.2 0.5 1 1381 130 130 SER CA C 62.1 0.5 1 1382 130 130 SER CB C 62.6 0.5 1 1383 130 130 SER N N 112.8 0.5 1 1384 131 131 ASP H H 8.27 0.02 1 1385 131 131 ASP HA H 4.31 0.02 1 1386 131 131 ASP HB2 H 2.77 0.02 2 1387 131 131 ASP HB3 H 2.87 0.02 2 1388 131 131 ASP C C 179.2 0.5 1 1389 131 131 ASP CA C 56.8 0.5 1 1390 131 131 ASP CB C 40.9 0.5 1 1391 131 131 ASP N N 119.6 0.5 1 1392 132 132 VAL H H 8.47 0.02 1 1393 132 132 VAL HA H 3.52 0.02 1 1394 132 132 VAL HB H 2.28 0.02 1 1395 132 132 VAL HG1 H 1.13 0.02 1 1396 132 132 VAL HG2 H 1.14 0.02 1 1397 132 132 VAL C C 178.7 0.5 1 1398 132 132 VAL CA C 66.5 0.5 1 1399 132 132 VAL CB C 31.5 0.5 1 1400 132 132 VAL CG1 C 22.8 0.5 1 1401 132 132 VAL CG2 C 23.2 0.5 1 1402 132 132 VAL N N 118.1 0.5 1 1403 133 133 VAL H H 8.14 0.02 1 1404 133 133 VAL HA H 3.77 0.02 1 1405 133 133 VAL HB H 2.19 0.02 1 1406 133 133 VAL HG1 H 0.84 0.02 1 1407 133 133 VAL HG2 H 1.04 0.02 1 1408 133 133 VAL C C 176.5 0.5 1 1409 133 133 VAL CA C 65.1 0.5 1 1410 133 133 VAL CB C 31.6 0.5 1 1411 133 133 VAL CG1 C 22.1 0.5 1 1412 133 133 VAL CG2 C 23.7 0.5 1 1413 133 133 VAL N N 117.0 0.5 1 1414 134 134 GLN H H 7.49 0.02 1 1415 134 134 GLN HA H 4.35 0.02 1 1416 134 134 GLN HB2 H 2.02 0.02 2 1417 134 134 GLN HB3 H 2.33 0.02 2 1418 134 134 GLN HE21 H 6.89 0.02 2 1419 134 134 GLN HE22 H 7.13 0.02 2 1420 134 134 GLN HG2 H 2.65 0.02 2 1421 134 134 GLN HG3 H 2.08 0.02 2 1422 134 134 GLN C C 175.4 0.5 1 1423 134 134 GLN CA C 56.7 0.5 1 1424 134 134 GLN CB C 30.5 0.5 1 1425 134 134 GLN CG C 35.9 0.5 1 1426 134 134 GLN N N 116.3 0.5 1 1427 134 134 GLN NE2 N 112.7 0.5 1 1428 135 135 ARG H H 7.31 0.02 1 1429 135 135 ARG HA H 4.02 0.02 1 1430 135 135 ARG HB2 H 1.90 0.02 2 1431 135 135 ARG HB3 H 1.82 0.02 2 1432 135 135 ARG HD2 H 2.94 0.02 2 1433 135 135 ARG HD3 H 3.23 0.02 2 1434 135 135 ARG HE H 7.05 0.02 1 1435 135 135 ARG HG2 H 1.71 0.02 2 1436 135 135 ARG HG3 H 2.03 0.02 2 1437 135 135 ARG CA C 58.8 0.5 1 1438 135 135 ARG CB C 31.0 0.5 1 1439 135 135 ARG CD C 44.2 0.5 1 1440 135 135 ARG CG C 27.3 0.5 1 1441 135 135 ARG N N 125.7 0.5 1 1442 135 135 ARG NE N 85.0 0.5 1 stop_ save_