data_16388 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution structure of a diflavin flavoprotein A3 from Nostoc sp. PCC 7120, Northeast Structural Genomics Consortium Target NsR431C ; _BMRB_accession_number 16388 _BMRB_flat_file_name bmr16388.str _Entry_type original _Submission_date 2009-06-30 _Accession_date 2009-06-30 _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 Swapna G.V.T. . . 2 Ciccosanti Colleen . . 3 Wang Dongyan . . 4 Jiang Mei . . 5 Xiao Rong . . 6 Acton Thomas . . 7 Everett John . . 8 Nair R. . . 9 Montelione Gaetano . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 810 "13C chemical shifts" 612 "15N chemical shifts" 154 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-03 update BMRB 'edit assembly name' 2009-08-06 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Solution structure of a diflavin flavoprotein A3 from Nostoc sp. PCC 7120, Northeast Structural Genomics Consortium Target NsR431C' _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 Swapna G.V.T. . . 2 Ciccosanti Colleen . . 3 Wang Dongyan . . 4 Jiang Mei . . 5 Xiao Rong . . 6 Acton Thomas . . 7 Everett John . . 8 Nair R. . . 9 Montelione Gaetano . . stop_ _Journal_abbreviation 'To be Published' _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 'diflavin flavoprotein' 'Northeast Structural Genomics Consortium' NsR431C 'Protein NMR' 'Protein Structure Initiative' PSI-2 Q8YQD8 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NsR431C _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NsR431C $NsR431C 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_NsR431C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NsR431C _Molecular_mass 16475.629 _Mol_thiol_state 'not present' loop_ _Biological_function ; Mediates electron transfer from NADH to oxygen, reducing it to water. This modular protein has 3 redox cofactors, in other organisms the same activity requires 2 or 3 proteins (By similarity) ; stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 154 _Mol_residue_sequence ; SIGVFYVSEYGYSDRLAQAI INGITKTGVGVDVVDLGAAV DLQELRELVGRCTGLVIGMS PAASAASIQGALSTILGSVN EKQAVGIFETGGGDDEPIDP LLSKFRNLGLTTAFPAIRIK QTPTENTYKLCEEAGTDLGQ WVTRDRLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ILE 3 GLY 4 VAL 5 PHE 6 TYR 7 VAL 8 SER 9 GLU 10 TYR 11 GLY 12 TYR 13 SER 14 ASP 15 ARG 16 LEU 17 ALA 18 GLN 19 ALA 20 ILE 21 ILE 22 ASN 23 GLY 24 ILE 25 THR 26 LYS 27 THR 28 GLY 29 VAL 30 GLY 31 VAL 32 ASP 33 VAL 34 VAL 35 ASP 36 LEU 37 GLY 38 ALA 39 ALA 40 VAL 41 ASP 42 LEU 43 GLN 44 GLU 45 LEU 46 ARG 47 GLU 48 LEU 49 VAL 50 GLY 51 ARG 52 CYS 53 THR 54 GLY 55 LEU 56 VAL 57 ILE 58 GLY 59 MET 60 SER 61 PRO 62 ALA 63 ALA 64 SER 65 ALA 66 ALA 67 SER 68 ILE 69 GLN 70 GLY 71 ALA 72 LEU 73 SER 74 THR 75 ILE 76 LEU 77 GLY 78 SER 79 VAL 80 ASN 81 GLU 82 LYS 83 GLN 84 ALA 85 VAL 86 GLY 87 ILE 88 PHE 89 GLU 90 THR 91 GLY 92 GLY 93 GLY 94 ASP 95 ASP 96 GLU 97 PRO 98 ILE 99 ASP 100 PRO 101 LEU 102 LEU 103 SER 104 LYS 105 PHE 106 ARG 107 ASN 108 LEU 109 GLY 110 LEU 111 THR 112 THR 113 ALA 114 PHE 115 PRO 116 ALA 117 ILE 118 ARG 119 ILE 120 LYS 121 GLN 122 THR 123 PRO 124 THR 125 GLU 126 ASN 127 THR 128 TYR 129 LYS 130 LEU 131 CYS 132 GLU 133 GLU 134 ALA 135 GLY 136 THR 137 ASP 138 LEU 139 GLY 140 GLN 141 TRP 142 VAL 143 THR 144 ARG 145 ASP 146 ARG 147 LEU 148 GLU 149 HIS 150 HIS 151 HIS 152 HIS 153 HIS 154 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-26 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 2KLB "Nmr Solution Structure Of A Diflavin Flavoprotein A3 From Nostoc Sp. Pcc 7120, Northeast Structural Genomics Consortium Target " 100.00 154 100.00 100.00 2.23e-107 PDB 3FNI "Crystal Structure Of A Diflavin Flavoprotein A3 (all3895) From Nostoc Sp., Northeast Structural Genomics Consortium Target Nsr4" 100.00 159 99.35 99.35 1.67e-106 DBJ BAB75594 "all3895 [Nostoc sp. PCC 7120]" 94.81 574 100.00 100.00 2.89e-94 REF WP_010998036 "diflavin flavoprotein A [Nostoc sp. PCC 7120]" 94.81 574 100.00 100.00 2.89e-94 SP Q8YQD8 "RecName: Full=Putative diflavin flavoprotein A 3" 94.81 574 100.00 100.00 2.89e-94 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 $NsR431C 'Nostoc sp. PCC 7120' 103690 Bacteria . Nostoc 'sp. PCC 7120' dfa3 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $NsR431C 'recombinant technology' . Escherichia coli 'BL21(DE3) + Magic' pET21-23C BL21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.18mM NsR431C, 10mM DTT, 50uM DSS, 0.02% NaN3,200mM NaCl, 5mM CaCl2, 20mM MES, protease inhibitors added.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NsR431C 1.18 mM '[U-100% 13C; U-100% 15N]' DTT 10 mM 'natural abundance' DSS 50 uM 'natural abundance' NaN3 0.02 % 'natural abundance' NaCl 200 mM 'natural abundance' CaCl2 5 mM 'natural abundance' MES 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.18mM NsR431C, 10mM DTT, 50uM DSS, 0.02% NaN3,200mM NaCl, 5mM CaCl2, 20mM MES, protease inhibitors added.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NsR431C 1.18 mM '[U-100% 13C; U-100% 15N]' DTT 10 mM 'natural abundance' DSS 50 uM 'natural abundance' NaN3 0.02 % 'natural abundance' NaCl 200 mM 'natural abundance' CaCl2 5 mM 'natural abundance' MES 20 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '1.18mM NsR431C, 10mM DTT, 50uM DSS, 0.02% NaN3,200mM NaCl, 5mM CaCl2, 20mM MES, protease inhibitors added.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NsR431C 1.18 mM '[U-10% 13C; U-100% 15N]' DTT 10 mM 'natural abundance' DSS 50 uM 'natural abundance' NaN3 0.02 % 'natural abundance' NaCl 200 mM 'natural abundance' CaCl2 5 mM 'natural abundance' MES 20 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.2.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' 'structure solution' stop_ _Details 'Automated backbone assignments' save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version 2.2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' 'structure solution' stop_ _Details 'Automated NOESY assignments' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 2.0.6 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'geometry optimization' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 205 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 external indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 external indirect . . . 0.101329118 $entry_citation $entry_citation 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name NsR431C _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 SER HA H 4.010 0.05 1 2 1 1 SER HB2 H 3.834 0.05 2 3 1 1 SER HB3 H 3.834 0.05 2 4 1 1 SER C C 171.42 0.5 1 5 1 1 SER CA C 58.280 0.5 1 6 1 1 SER CB C 65.31 0.5 1 7 2 2 ILE H H 8.583 0.05 1 8 2 2 ILE HA H 5.061 0.05 1 9 2 2 ILE HB H 1.818 0.05 1 10 2 2 ILE HD1 H 0.823 0.05 1 11 2 2 ILE HG12 H 1.042 0.05 2 12 2 2 ILE HG13 H 1.563 0.05 2 13 2 2 ILE HG2 H 0.800 0.05 1 14 2 2 ILE C C 172.36 0.5 1 15 2 2 ILE CA C 58.83 0.5 1 16 2 2 ILE CB C 40.36 0.5 1 17 2 2 ILE CD1 C 14.029 0.5 1 18 2 2 ILE CG1 C 28.90 0.5 1 19 2 2 ILE CG2 C 18.41 0.5 1 20 2 2 ILE N N 121.808 0.5 1 21 3 3 GLY H H 8.564 0.05 1 22 3 3 GLY HA2 H 3.447 0.05 2 23 3 3 GLY HA3 H 4.934 0.05 2 24 3 3 GLY C C 168.415 0.5 1 25 3 3 GLY CA C 44.59 0.5 1 26 3 3 GLY N N 115.640 0.5 1 27 4 4 VAL H H 8.641 0.05 1 28 4 4 VAL HA H 4.975 0.05 1 29 4 4 VAL HB H 1.98 0.05 1 30 4 4 VAL HG1 H 0.97 0.05 2 31 4 4 VAL HG2 H 0.742 0.05 2 32 4 4 VAL C C 170.45 0.5 1 33 4 4 VAL CA C 60.98 0.5 1 34 4 4 VAL CB C 33.04 0.5 1 35 4 4 VAL CG1 C 20.25 0.5 2 36 4 4 VAL CG2 C 20.62 0.5 2 37 4 4 VAL N N 126.728 0.5 1 38 5 5 PHE H H 9.396 0.05 1 39 5 5 PHE HA H 5.776 0.05 1 40 5 5 PHE HB2 H 3.264 0.05 2 41 5 5 PHE HB3 H 2.832 0.05 2 42 5 5 PHE HD1 H 7.148 0.05 2 43 5 5 PHE HD2 H 7.148 0.05 2 44 5 5 PHE HE1 H 6.982 0.05 2 45 5 5 PHE HE2 H 6.982 0.05 2 46 5 5 PHE C C 170.96 0.5 1 47 5 5 PHE CA C 54.849 0.5 1 48 5 5 PHE CB C 40.80 0.5 1 49 5 5 PHE CD1 C 130.6 0.5 2 50 5 5 PHE CD2 C 130.6 0.5 2 51 5 5 PHE CE1 C 128.1 0.5 2 52 5 5 PHE CE2 C 128.1 0.5 2 53 5 5 PHE N N 125.262 0.5 1 54 6 6 TYR H H 8.448 0.05 1 55 6 6 TYR HA H 4.973 0.05 1 56 6 6 TYR HB2 H 3.425 0.05 2 57 6 6 TYR HB3 H 3.166 0.05 2 58 6 6 TYR HD1 H 6.835 0.05 2 59 6 6 TYR HD2 H 6.835 0.05 2 60 6 6 TYR HE1 H 6.62 0.05 2 61 6 6 TYR HE2 H 6.62 0.05 2 62 6 6 TYR C C 169.12 0.5 1 63 6 6 TYR CA C 56.114 0.5 1 64 6 6 TYR CB C 38.656 0.5 1 65 6 6 TYR CD1 C 133.1 0.5 2 66 6 6 TYR CD2 C 133.1 0.5 2 67 6 6 TYR CE1 C 117.5 0.5 2 68 6 6 TYR CE2 C 117.5 0.5 2 69 6 6 TYR N N 118.372 0.5 1 70 7 7 VAL H H 9.935 0.05 1 71 7 7 VAL HA H 4.10 0.05 1 72 7 7 VAL HB H 2.499 0.05 1 73 7 7 VAL HG1 H 0.839 0.05 2 74 7 7 VAL HG2 H 0.913 0.05 2 75 7 7 VAL CA C 62.02 0.5 1 76 7 7 VAL CB C 31.12 0.5 1 77 7 7 VAL CG1 C 22.4 0.5 2 78 7 7 VAL CG2 C 22.4 0.5 2 79 7 7 VAL N N 123.520 0.5 1 80 8 8 SER HA H 4.368 0.05 1 81 8 8 SER HB2 H 3.709 0.05 2 82 8 8 SER HB3 H 3.744 0.05 2 83 8 8 SER CA C 59.75 0.5 1 84 8 8 SER CB C 62.894 0.5 1 85 9 9 GLU HA H 4.02 0.05 1 86 9 9 GLU HB2 H 2.31 0.05 2 87 9 9 GLU HB3 H 2.31 0.05 2 88 9 9 GLU HG2 H 2.36 0.05 2 89 9 9 GLU HG3 H 2.27 0.05 2 90 9 9 GLU C C 172.04 0.5 1 91 9 9 GLU CA C 58.32 0.5 1 92 9 9 GLU CB C 27.72 0.5 1 93 9 9 GLU CG C 37.21 0.5 1 94 10 10 TYR H H 7.58 0.05 1 95 10 10 TYR HA H 5.19 0.05 1 96 10 10 TYR HB2 H 3.10 0.05 2 97 10 10 TYR HB3 H 3.16 0.05 2 98 10 10 TYR HD1 H 7.237 0.05 2 99 10 10 TYR HD2 H 7.237 0.05 2 100 10 10 TYR HE1 H 6.89 0.05 2 101 10 10 TYR HE2 H 6.89 0.05 2 102 10 10 TYR C C 173.86 0.5 1 103 10 10 TYR CA C 55.290 0.5 1 104 10 10 TYR CB C 38.17 0.5 1 105 10 10 TYR CD1 C 133.6 0.5 2 106 10 10 TYR CD2 C 133.6 0.5 2 107 10 10 TYR CE1 C 118.1 0.5 2 108 10 10 TYR CE2 C 118.1 0.5 2 109 10 10 TYR N N 119.1 0.5 1 110 11 11 GLY H H 9.503 0.05 1 111 11 11 GLY HA2 H 3.569 0.05 2 112 11 11 GLY HA3 H 2.888 0.05 2 113 11 11 GLY C C 171.29 0.5 1 114 11 11 GLY CA C 46.502 0.5 1 115 11 11 GLY N N 122.1 0.5 1 116 12 12 TYR H H 8.958 0.05 1 117 12 12 TYR HA H 4.762 0.05 1 118 12 12 TYR HB2 H 3.519 0.05 2 119 12 12 TYR HB3 H 2.783 0.05 2 120 12 12 TYR HD1 H 7.269 0.05 2 121 12 12 TYR HD2 H 7.269 0.05 2 122 12 12 TYR HE1 H 6.88 0.05 2 123 12 12 TYR HE2 H 6.88 0.05 2 124 12 12 TYR C C 172.77 0.5 1 125 12 12 TYR CA C 58.211 0.5 1 126 12 12 TYR CB C 36.064 0.5 1 127 12 12 TYR CD1 C 133.9 0.5 2 128 12 12 TYR CD2 C 133.9 0.5 2 129 12 12 TYR CE1 C 117.5 0.5 2 130 12 12 TYR CE2 C 117.5 0.5 2 131 12 12 TYR N N 126.049 0.5 1 132 13 13 SER H H 8.357 0.05 1 133 13 13 SER HA H 4.385 0.05 1 134 13 13 SER HB2 H 4.116 0.05 2 135 13 13 SER HB3 H 4.385 0.05 2 136 13 13 SER C C 171.02 0.5 1 137 13 13 SER CA C 64.84 0.5 1 138 13 13 SER CB C 64.75 0.5 1 139 13 13 SER N N 114.9 0.5 1 140 14 14 ASP H H 8.801 0.05 1 141 14 14 ASP HA H 4.203 0.05 1 142 14 14 ASP HB2 H 2.633 0.05 2 143 14 14 ASP HB3 H 2.74 0.05 2 144 14 14 ASP C C 175.24 0.5 1 145 14 14 ASP CA C 58.277 0.5 1 146 14 14 ASP CB C 40.514 0.5 1 147 14 14 ASP N N 117.377 0.5 1 148 15 15 ARG H H 7.793 0.05 1 149 15 15 ARG HA H 3.94 0.05 1 150 15 15 ARG HB2 H 1.99 0.05 2 151 15 15 ARG HB3 H 1.863 0.05 2 152 15 15 ARG HD2 H 3.13 0.05 2 153 15 15 ARG HD3 H 3.13 0.05 2 154 15 15 ARG HG2 H 1.74 0.05 2 155 15 15 ARG HG3 H 1.54 0.05 2 156 15 15 ARG CA C 58.87 0.5 1 157 15 15 ARG CB C 30.55 0.5 1 158 15 15 ARG CD C 43.3 0.5 1 159 15 15 ARG CG C 27.71 0.5 1 160 15 15 ARG N N 119.182 0.5 1 161 16 16 LEU H H 8.52 0.05 1 162 16 16 LEU HA H 4.014 0.05 1 163 16 16 LEU HB2 H 1.434 0.05 2 164 16 16 LEU HB3 H 0.712 0.05 2 165 16 16 LEU HD1 H 0.762 0.05 2 166 16 16 LEU HD2 H 0.541 0.05 2 167 16 16 LEU HG H 1.02 0.05 1 168 16 16 LEU C C 174.87 0.5 1 169 16 16 LEU CA C 58.316 0.5 1 170 16 16 LEU CB C 41.820 0.5 1 171 16 16 LEU CD1 C 25.203 0.5 2 172 16 16 LEU CD2 C 25.01 0.5 2 173 16 16 LEU CG C 28.3 0.5 1 174 16 16 LEU N N 122.6 0.5 1 175 17 17 ALA H H 8.350 0.05 1 176 17 17 ALA HA H 3.256 0.05 1 177 17 17 ALA HB H 0.695 0.05 1 178 17 17 ALA C C 176.65 0.5 1 179 17 17 ALA CA C 55.152 0.5 1 180 17 17 ALA CB C 17.567 0.5 1 181 17 17 ALA N N 118.808 0.5 1 182 18 18 GLN H H 7.815 0.05 1 183 18 18 GLN HA H 3.740 0.05 1 184 18 18 GLN HB2 H 2.143 0.05 2 185 18 18 GLN HB3 H 1.959 0.05 2 186 18 18 GLN HE21 H 7.378 0.05 2 187 18 18 GLN HE22 H 6.887 0.05 2 188 18 18 GLN HG2 H 2.324 0.05 2 189 18 18 GLN HG3 H 2.324 0.05 2 190 18 18 GLN C C 174.65 0.5 1 191 18 18 GLN CA C 58.497 0.5 1 192 18 18 GLN CB C 28.313 0.5 1 193 18 18 GLN CG C 33.77 0.5 1 194 18 18 GLN N N 114.805 0.5 1 195 18 18 GLN NE2 N 113.6 0.5 1 196 19 19 ALA H H 7.498 0.05 1 197 19 19 ALA HA H 4.207 0.05 1 198 19 19 ALA HB H 1.681 0.05 1 199 19 19 ALA C C 176.38 0.5 1 200 19 19 ALA CA C 55.325 0.5 1 201 19 19 ALA CB C 18.813 0.5 1 202 19 19 ALA N N 121.944 0.5 1 203 20 20 ILE H H 7.640 0.05 1 204 20 20 ILE HA H 3.672 0.05 1 205 20 20 ILE HB H 1.712 0.05 1 206 20 20 ILE HD1 H 0.340 0.05 1 207 20 20 ILE HG12 H 0.702 0.05 2 208 20 20 ILE HG13 H 1.596 0.05 2 209 20 20 ILE HG2 H 0.76 0.05 1 210 20 20 ILE C C 176.65 0.5 1 211 20 20 ILE CA C 65.30 0.5 1 212 20 20 ILE CB C 38.127 0.5 1 213 20 20 ILE CD1 C 14.36 0.5 1 214 20 20 ILE CG1 C 28.46 0.5 1 215 20 20 ILE CG2 C 16.69 0.5 1 216 20 20 ILE N N 118.111 0.5 1 217 21 21 ILE H H 8.997 0.05 1 218 21 21 ILE HA H 3.417 0.05 1 219 21 21 ILE HB H 1.904 0.05 1 220 21 21 ILE HD1 H 0.75 0.05 1 221 21 21 ILE HG2 H 0.88 0.05 1 222 21 21 ILE C C 175.33 0.5 1 223 21 21 ILE CA C 66.444 0.5 1 224 21 21 ILE CB C 38.032 0.5 1 225 21 21 ILE CD1 C 13.85 0.5 1 226 21 21 ILE CG2 C 17.2 0.5 1 227 21 21 ILE N N 120.680 0.5 1 228 22 22 ASN H H 8.826 0.05 1 229 22 22 ASN HA H 4.399 0.05 1 230 22 22 ASN HB2 H 2.752 0.05 2 231 22 22 ASN HB3 H 3.100 0.05 2 232 22 22 ASN HD21 H 7.719 0.05 2 233 22 22 ASN HD22 H 6.881 0.05 2 234 22 22 ASN C C 175.78 0.5 1 235 22 22 ASN CA C 56.167 0.5 1 236 22 22 ASN CB C 37.32 0.5 1 237 22 22 ASN N N 121.865 0.5 1 238 22 22 ASN ND2 N 111.5 0.5 1 239 23 23 GLY H H 7.887 0.05 1 240 23 23 GLY HA2 H 4.560 0.05 2 241 23 23 GLY HA3 H 3.721 0.05 2 242 23 23 GLY C C 173.09 0.5 1 243 23 23 GLY CA C 47.931 0.5 1 244 23 23 GLY N N 107.048 0.5 1 245 24 24 ILE H H 8.276 0.05 1 246 24 24 ILE HA H 3.455 0.05 1 247 24 24 ILE HB H 1.824 0.05 1 248 24 24 ILE HD1 H 0.726 0.05 1 249 24 24 ILE HG12 H 1.89 0.05 2 250 24 24 ILE HG13 H 0.91 0.05 2 251 24 24 ILE HG2 H 0.708 0.05 1 252 24 24 ILE C C 177.88 0.5 1 253 24 24 ILE CA C 66.01 0.5 1 254 24 24 ILE CB C 38.8 0.5 1 255 24 24 ILE CD1 C 15.294 0.5 1 256 24 24 ILE CG1 C 28.78 0.5 1 257 24 24 ILE CG2 C 19.541 0.5 1 258 24 24 ILE N N 122.256 0.5 1 259 25 25 THR H H 9.312 0.05 1 260 25 25 THR HA H 4.215 0.05 1 261 25 25 THR HB H 4.375 0.05 1 262 25 25 THR HG2 H 1.345 0.05 1 263 25 25 THR C C 175.25 0.5 1 264 25 25 THR CA C 66.12 0.5 1 265 25 25 THR CB C 69.12 0.5 1 266 25 25 THR CG2 C 21.43 0.5 1 267 25 25 THR N N 115.780 0.5 1 268 26 26 LYS H H 7.462 0.05 1 269 26 26 LYS HA H 4.192 0.05 1 270 26 26 LYS HB2 H 1.994 0.05 2 271 26 26 LYS HB3 H 1.994 0.05 2 272 26 26 LYS HD2 H 1.415 0.05 2 273 26 26 LYS HD3 H 1.552 0.05 2 274 26 26 LYS HE2 H 2.808 0.05 2 275 26 26 LYS HE3 H 2.807 0.05 2 276 26 26 LYS HG2 H 1.555 0.05 2 277 26 26 LYS HG3 H 1.688 0.05 2 278 26 26 LYS C C 174.94 0.5 1 279 26 26 LYS CA C 59.554 0.5 1 280 26 26 LYS CB C 32.388 0.5 1 281 26 26 LYS CD C 29.48 0.5 1 282 26 26 LYS CE C 42.21 0.5 1 283 26 26 LYS CG C 26.00 0.5 1 284 26 26 LYS N N 122.102 0.5 1 285 27 27 THR H H 7.828 0.05 1 286 27 27 THR HA H 4.477 0.05 1 287 27 27 THR HB H 4.361 0.05 1 288 27 27 THR HG2 H 1.60 0.05 1 289 27 27 THR C C 172.94 0.5 1 290 27 27 THR CA C 62.795 0.5 1 291 27 27 THR CB C 70.47 0.5 1 292 27 27 THR CG2 C 22.97 0.5 1 293 27 27 THR N N 108.013 0.5 1 294 28 28 GLY H H 7.849 0.05 1 295 28 28 GLY HA2 H 4.233 0.05 2 296 28 28 GLY HA3 H 3.793 0.05 2 297 28 28 GLY CA C 45.272 0.5 1 298 28 28 GLY N N 108.857 0.5 1 299 29 29 VAL H H 6.812 0.05 1 300 29 29 VAL HA H 3.897 0.05 1 301 29 29 VAL HB H 1.66 0.05 1 302 29 29 VAL HG1 H 1.162 0.05 2 303 29 29 VAL HG2 H 0.970 0.05 2 304 29 29 VAL C C 172.01 0.5 1 305 29 29 VAL CA C 62.437 0.5 1 306 29 29 VAL CB C 33.18 0.5 1 307 29 29 VAL CG1 C 22.26 0.5 2 308 29 29 VAL CG2 C 23.17 0.5 2 309 29 29 VAL N N 122.076 0.5 1 310 30 30 GLY H H 8.516 0.05 1 311 30 30 GLY HA2 H 4.13 0.05 2 312 30 30 GLY HA3 H 3.712 0.05 2 313 30 30 GLY CA C 44.919 0.5 1 314 30 30 GLY N N 113.400 0.5 1 315 31 31 VAL H H 8.031 0.05 1 316 31 31 VAL HA H 5.433 0.05 1 317 31 31 VAL HB H 1.856 0.05 1 318 31 31 VAL HG1 H 0.82 0.05 2 319 31 31 VAL HG2 H 0.825 0.05 2 320 31 31 VAL C C 172.49 0.5 1 321 31 31 VAL CA C 59.15 0.5 1 322 31 31 VAL CB C 36.01 0.5 1 323 31 31 VAL CG1 C 22.44 0.5 2 324 31 31 VAL CG2 C 20.89 0.5 2 325 31 31 VAL N N 113.990 0.5 1 326 32 32 ASP H H 8.556 0.05 1 327 32 32 ASP HA H 4.943 0.05 1 328 32 32 ASP HB2 H 2.400 0.05 2 329 32 32 ASP HB3 H 2.238 0.05 2 330 32 32 ASP CA C 54.070 0.5 1 331 32 32 ASP CB C 45.591 0.5 1 332 32 32 ASP N N 124.784 0.5 1 333 33 33 VAL H H 8.629 0.05 1 334 33 33 VAL HA H 4.775 0.05 1 335 33 33 VAL HB H 1.92 0.05 1 336 33 33 VAL HG1 H 0.898 0.05 2 337 33 33 VAL HG2 H 0.898 0.05 2 338 33 33 VAL C C 173.20 0.5 1 339 33 33 VAL CA C 61.46 0.5 1 340 33 33 VAL CB C 33.510 0.5 1 341 33 33 VAL CG1 C 21.98 0.5 2 342 33 33 VAL CG2 C 21.98 0.5 2 343 33 33 VAL N N 122.502 0.5 1 344 34 34 VAL H H 9.031 0.05 1 345 34 34 VAL HA H 4.076 0.05 1 346 34 34 VAL HB H 1.910 0.05 1 347 34 34 VAL HG1 H 0.685 0.05 2 348 34 34 VAL HG2 H 0.856 0.05 2 349 34 34 VAL C C 170.45 0.5 1 350 34 34 VAL CA C 61.745 0.5 1 351 34 34 VAL CB C 35.45 0.5 1 352 34 34 VAL CG1 C 21.587 0.5 2 353 34 34 VAL CG2 C 20.92 0.5 2 354 34 34 VAL N N 129.263 0.5 1 355 35 35 ASP H H 8.125 0.05 1 356 35 35 ASP HA H 4.937 0.05 1 357 35 35 ASP HB2 H 2.773 0.05 2 358 35 35 ASP HB3 H 2.44 0.05 2 359 35 35 ASP C C 174.91 0.5 1 360 35 35 ASP CA C 51.257 0.5 1 361 35 35 ASP CB C 40.362 0.5 1 362 35 35 ASP N N 124.625 0.5 1 363 36 36 LEU H H 9.140 0.05 1 364 36 36 LEU HA H 4.025 0.05 1 365 36 36 LEU HB2 H 1.509 0.05 2 366 36 36 LEU HB3 H 1.400 0.05 2 367 36 36 LEU HD1 H 0.76 0.05 2 368 36 36 LEU HD2 H 0.76 0.05 2 369 36 36 LEU HG H 1.765 0.05 1 370 36 36 LEU C C 174.20 0.5 1 371 36 36 LEU CA C 55.679 0.5 1 372 36 36 LEU CB C 42.564 0.5 1 373 36 36 LEU CD1 C 25.203 0.5 2 374 36 36 LEU CD2 C 25.203 0.5 2 375 36 36 LEU CG C 26.81 0.5 1 376 36 36 LEU N N 126.146 0.5 1 377 37 37 GLY H H 8.812 0.05 1 378 37 37 GLY HA2 H 4.081 0.05 2 379 37 37 GLY HA3 H 3.879 0.05 2 380 37 37 GLY CA C 45.078 0.5 1 381 37 37 GLY N N 104.350 0.5 1 382 38 38 ALA H H 7.163 0.05 1 383 38 38 ALA HA H 4.569 0.05 1 384 38 38 ALA HB H 1.432 0.05 1 385 38 38 ALA C C 172.98 0.5 1 386 38 38 ALA CA C 50.15 0.5 1 387 38 38 ALA CB C 20.299 0.5 1 388 38 38 ALA N N 123.925 0.5 1 389 39 39 ALA H H 8.041 0.05 1 390 39 39 ALA HA H 4.327 0.05 1 391 39 39 ALA HB H 1.319 0.05 1 392 39 39 ALA C C 174.92 0.5 1 393 39 39 ALA CA C 52.609 0.5 1 394 39 39 ALA CB C 17.489 0.5 1 395 39 39 ALA N N 122.366 0.5 1 396 40 40 VAL H H 8.144 0.05 1 397 40 40 VAL HA H 4.171 0.05 1 398 40 40 VAL HB H 1.988 0.05 1 399 40 40 VAL HG1 H 0.899 0.05 2 400 40 40 VAL HG2 H 0.865 0.05 2 401 40 40 VAL C C 171.90 0.5 1 402 40 40 VAL CA C 60.88 0.5 1 403 40 40 VAL CB C 34.422 0.5 1 404 40 40 VAL CG1 C 21.3 0.5 2 405 40 40 VAL CG2 C 22.105 0.5 2 406 40 40 VAL N N 121.502 0.5 1 407 41 41 ASP H H 8.625 0.05 1 408 41 41 ASP HA H 4.693 0.05 1 409 41 41 ASP HB2 H 2.884 0.05 2 410 41 41 ASP HB3 H 2.55 0.05 2 411 41 41 ASP C C 174.17 0.5 1 412 41 41 ASP CA C 53.222 0.5 1 413 41 41 ASP CB C 41.703 0.5 1 414 41 41 ASP N N 126.238 0.5 1 415 42 42 LEU H H 8.907 0.05 1 416 42 42 LEU HA H 3.993 0.05 1 417 42 42 LEU HB2 H 1.530 0.05 2 418 42 42 LEU HB3 H 1.821 0.05 2 419 42 42 LEU HD1 H 0.847 0.05 1 420 42 42 LEU HD2 H 0.719 0.05 1 421 42 42 LEU C C 176.65 0.5 1 422 42 42 LEU CA C 57.999 0.5 1 423 42 42 LEU CB C 40.246 0.5 1 424 42 42 LEU CD1 C 25.04 0.5 1 425 42 42 LEU CD2 C 21.12 0.5 1 426 42 42 LEU N N 126.595 0.5 1 427 43 43 GLN H H 8.208 0.05 1 428 43 43 GLN HA H 4.118 0.05 1 429 43 43 GLN HB2 H 2.20 0.05 2 430 43 43 GLN HB3 H 2.20 0.05 2 431 43 43 GLN HE21 H 7.937 0.05 2 432 43 43 GLN HE22 H 6.927 0.05 2 433 43 43 GLN HG2 H 2.27 0.05 2 434 43 43 GLN HG3 H 2.36 0.05 2 435 43 43 GLN CA C 58.82 0.5 1 436 43 43 GLN CB C 27.544 0.5 1 437 43 43 GLN CG C 33.57 0.5 1 438 43 43 GLN N N 120.721 0.5 1 439 43 43 GLN NE2 N 113.4 0.5 1 440 44 44 GLU H H 8.05 0.05 1 441 44 44 GLU HA H 4.016 0.05 1 442 44 44 GLU HB2 H 2.093 0.05 2 443 44 44 GLU HB3 H 2.093 0.05 2 444 44 44 GLU HG2 H 2.508 0.05 2 445 44 44 GLU HG3 H 2.508 0.05 2 446 44 44 GLU C C 177.1 0.5 1 447 44 44 GLU CA C 59.012 0.5 1 448 44 44 GLU CB C 29.13 0.5 1 449 44 44 GLU CG C 36.34 0.5 1 450 44 44 GLU N N 121.17 0.5 1 451 45 45 LEU H H 8.399 0.05 1 452 45 45 LEU HA H 4.157 0.05 1 453 45 45 LEU HB2 H 1.975 0.05 2 454 45 45 LEU HB3 H 1.529 0.05 2 455 45 45 LEU HD1 H 0.947 0.05 1 456 45 45 LEU HD2 H 0.88 0.05 1 457 45 45 LEU HG H 1.714 0.05 1 458 45 45 LEU C C 174.33 0.5 1 459 45 45 LEU CA C 58.321 0.5 1 460 45 45 LEU CB C 42.142 0.5 1 461 45 45 LEU CD1 C 24.2 0.5 1 462 45 45 LEU CD2 C 26.757 0.5 1 463 45 45 LEU CG C 26.8 0.5 1 464 45 45 LEU N N 121.009 0.5 1 465 46 46 ARG H H 7.885 0.05 1 466 46 46 ARG HA H 3.809 0.05 1 467 46 46 ARG HB2 H 1.926 0.05 2 468 46 46 ARG HB3 H 1.847 0.05 2 469 46 46 ARG HD2 H 3.16 0.05 2 470 46 46 ARG HD3 H 3.275 0.05 2 471 46 46 ARG HG2 H 1.88 0.05 2 472 46 46 ARG HG3 H 1.46 0.05 2 473 46 46 ARG C C 176.59 0.5 1 474 46 46 ARG CA C 59.745 0.5 1 475 46 46 ARG CB C 30.289 0.5 1 476 46 46 ARG CD C 43.5 0.5 1 477 46 46 ARG CG C 26.97 0.5 1 478 46 46 ARG N N 119.325 0.5 1 479 47 47 GLU H H 7.798 0.05 1 480 47 47 GLU HA H 3.964 0.05 1 481 47 47 GLU HB2 H 2.073 0.05 2 482 47 47 GLU HB3 H 2.073 0.05 2 483 47 47 GLU C C 176.14 0.5 1 484 47 47 GLU CA C 59.126 0.5 1 485 47 47 GLU CB C 29.156 0.5 1 486 47 47 GLU N N 119.131 0.5 1 487 48 48 LEU H H 8.228 0.05 1 488 48 48 LEU HA H 4.074 0.05 1 489 48 48 LEU HB2 H 1.747 0.05 2 490 48 48 LEU HB3 H 2.059 0.05 2 491 48 48 LEU HD1 H 0.927 0.05 2 492 48 48 LEU HD2 H 0.72 0.05 2 493 48 48 LEU HG H 1.50 0.05 1 494 48 48 LEU CA C 58.473 0.5 1 495 48 48 LEU CB C 41.822 0.5 1 496 48 48 LEU CD1 C 24.2 0.5 2 497 48 48 LEU CD2 C 26.82 0.5 2 498 48 48 LEU CG C 28.14 0.5 1 499 48 48 LEU N N 121.320 0.5 1 500 49 49 VAL H H 8.820 0.05 1 501 49 49 VAL HA H 3.594 0.05 1 502 49 49 VAL HB H 2.092 0.05 1 503 49 49 VAL HG1 H 0.949 0.05 2 504 49 49 VAL HG2 H 0.923 0.05 2 505 49 49 VAL C C 175.69 0.5 1 506 49 49 VAL CA C 67.872 0.5 1 507 49 49 VAL CB C 31.258 0.5 1 508 49 49 VAL CG1 C 25.18 0.5 2 509 49 49 VAL CG2 C 23.10 0.5 2 510 49 49 VAL N N 119.700 0.5 1 511 50 50 GLY H H 7.732 0.05 1 512 50 50 GLY HA2 H 4.088 0.05 2 513 50 50 GLY HA3 H 3.96 0.05 2 514 50 50 GLY C C 172.20 0.5 1 515 50 50 GLY CA C 46.717 0.5 1 516 50 50 GLY N N 102.040 0.5 1 517 51 51 ARG H H 7.635 0.05 1 518 51 51 ARG HA H 4.662 0.05 1 519 51 51 ARG HB2 H 1.88 0.05 2 520 51 51 ARG HB3 H 2.10 0.05 2 521 51 51 ARG HD2 H 3.25 0.05 2 522 51 51 ARG HD3 H 3.162 0.05 2 523 51 51 ARG HG2 H 1.934 0.05 2 524 51 51 ARG HG3 H 1.776 0.05 2 525 51 51 ARG C C 174.69 0.5 1 526 51 51 ARG CA C 56.209 0.5 1 527 51 51 ARG CB C 31.223 0.5 1 528 51 51 ARG CD C 43.95 0.5 1 529 51 51 ARG CG C 27.42 0.5 1 530 51 51 ARG N N 116.780 0.5 1 531 52 52 CYS H H 7.646 0.05 1 532 52 52 CYS HA H 4.679 0.05 1 533 52 52 CYS HB2 H 3.198 0.05 2 534 52 52 CYS HB3 H 3.240 0.05 2 535 52 52 CYS C C 173.12 0.5 1 536 52 52 CYS CA C 61.330 0.5 1 537 52 52 CYS CB C 28.301 0.5 1 538 52 52 CYS N N 120.073 0.5 1 539 53 53 THR H H 9.467 0.05 1 540 53 53 THR HA H 4.688 0.05 1 541 53 53 THR HB H 4.329 0.05 1 542 53 53 THR HG2 H 1.528 0.05 1 543 53 53 THR CA C 63.968 0.5 1 544 53 53 THR CB C 69.4 0.5 1 545 53 53 THR CG2 C 23.57 0.5 1 546 53 53 THR N N 117.205 0.5 1 547 54 54 GLY H H 7.638 0.05 1 548 54 54 GLY HA2 H 3.461 0.05 2 549 54 54 GLY HA3 H 5.263 0.05 2 550 54 54 GLY C C 167.92 0.5 1 551 54 54 GLY CA C 44.173 0.5 1 552 54 54 GLY N N 104.101 0.5 1 553 55 55 LEU H H 8.950 0.05 1 554 55 55 LEU HA H 5.770 0.05 1 555 55 55 LEU HB2 H 1.487 0.05 2 556 55 55 LEU HB3 H 1.487 0.05 2 557 55 55 LEU HD1 H 0.677 0.05 2 558 55 55 LEU HD2 H 0.812 0.05 2 559 55 55 LEU HG H 1.689 0.05 1 560 55 55 LEU C C 171.54 0.5 1 561 55 55 LEU CA C 54.934 0.5 1 562 55 55 LEU CB C 46.232 0.5 1 563 55 55 LEU CD1 C 26.6 0.5 2 564 55 55 LEU CD2 C 27.11 0.5 2 565 55 55 LEU CG C 28.37 0.5 1 566 55 55 LEU N N 120.979 0.5 1 567 56 56 VAL H H 9.332 0.05 1 568 56 56 VAL HA H 5.146 0.05 1 569 56 56 VAL HB H 2.123 0.05 1 570 56 56 VAL HG1 H 0.924 0.05 2 571 56 56 VAL HG2 H 1.24 0.05 2 572 56 56 VAL C C 171.59 0.5 1 573 56 56 VAL CA C 60.511 0.5 1 574 56 56 VAL CB C 34.42 0.5 1 575 56 56 VAL CG1 C 21.97 0.5 2 576 56 56 VAL CG2 C 22.34 0.5 2 577 56 56 VAL N N 121.540 0.5 1 578 57 57 ILE H H 8.855 0.05 1 579 57 57 ILE HA H 5.442 0.05 1 580 57 57 ILE HB H 1.627 0.05 1 581 57 57 ILE HD1 H 0.705 0.05 1 582 57 57 ILE HG12 H 1.412 0.05 2 583 57 57 ILE HG13 H 1.108 0.05 2 584 57 57 ILE HG2 H 0.80 0.05 1 585 57 57 ILE C C 170.68 0.5 1 586 57 57 ILE CA C 58.463 0.5 1 587 57 57 ILE CB C 41.490 0.5 1 588 57 57 ILE CD1 C 14.18 0.5 1 589 57 57 ILE CG1 C 28.03 0.5 1 590 57 57 ILE CG2 C 17.03 0.5 1 591 57 57 ILE N N 127.345 0.5 1 592 58 58 GLY H H 8.985 0.05 1 593 58 58 GLY HA2 H 3.352 0.05 2 594 58 58 GLY HA3 H 2.546 0.05 2 595 58 58 GLY C C 171.31 0.5 1 596 58 58 GLY CA C 42.209 0.5 1 597 58 58 GLY N N 113.937 0.5 1 598 59 59 MET H H 7.628 0.05 1 599 59 59 MET HA H 4.551 0.05 1 600 59 59 MET HB2 H 2.099 0.05 2 601 59 59 MET HB3 H 2.099 0.05 2 602 59 59 MET HE H 1.933 0.05 1 603 59 59 MET C C 171.61 0.5 1 604 59 59 MET CA C 53.708 0.5 1 605 59 59 MET CB C 29.630 0.5 1 606 59 59 MET CE C 15.66 0.5 1 607 59 59 MET N N 117.656 0.5 1 608 60 60 SER H H 7.436 0.05 1 609 60 60 SER HA H 4.80 0.05 1 610 60 60 SER HB2 H 3.49 0.05 2 611 60 60 SER HB3 H 3.85 0.05 2 612 60 60 SER CA C 54.85 0.5 1 613 60 60 SER CB C 63.89 0.5 1 614 60 60 SER N N 112.355 0.5 1 615 61 61 PRO HA H 4.629 0.05 1 616 61 61 PRO HB2 H 1.619 0.05 2 617 61 61 PRO HB3 H 1.619 0.05 2 618 61 61 PRO HD2 H 3.268 0.05 2 619 61 61 PRO HD3 H 2.955 0.05 2 620 61 61 PRO HG2 H 0.58 0.05 2 621 61 61 PRO HG3 H 1.675 0.05 2 622 61 61 PRO C C 176.84 0.5 1 623 61 61 PRO CA C 61.502 0.5 1 624 61 61 PRO CB C 30.417 0.5 1 625 61 61 PRO CD C 50.48 0.5 1 626 61 61 PRO CG C 25.6 0.5 1 627 62 62 ALA H H 9.671 0.05 1 628 62 62 ALA HA H 4.134 0.05 1 629 62 62 ALA HB H 1.355 0.05 1 630 62 62 ALA C C 177.98 0.5 1 631 62 62 ALA CA C 54.824 0.5 1 632 62 62 ALA CB C 17.636 0.5 1 633 62 62 ALA N N 132.953 0.5 1 634 63 63 ALA H H 9.354 0.05 1 635 63 63 ALA HA H 4.231 0.05 1 636 63 63 ALA HB H 1.442 0.05 1 637 63 63 ALA C C 176.21 0.5 1 638 63 63 ALA CA C 53.835 0.5 1 639 63 63 ALA CB C 18.285 0.5 1 640 63 63 ALA N N 120.636 0.5 1 641 64 64 SER H H 7.509 0.05 1 642 64 64 SER HA H 4.721 0.05 1 643 64 64 SER HB2 H 4.073 0.05 2 644 64 64 SER HB3 H 3.668 0.05 2 645 64 64 SER C C 171.48 0.5 1 646 64 64 SER CA C 57.618 0.5 1 647 64 64 SER CB C 64.081 0.5 1 648 64 64 SER N N 112.057 0.5 1 649 65 65 ALA H H 7.688 0.05 1 650 65 65 ALA HA H 4.147 0.05 1 651 65 65 ALA HB H 1.513 0.05 1 652 65 65 ALA C C 176.53 0.5 1 653 65 65 ALA CA C 55.140 0.5 1 654 65 65 ALA CB C 19.182 0.5 1 655 65 65 ALA N N 124.370 0.5 1 656 66 66 ALA H H 8.729 0.05 1 657 66 66 ALA HA H 4.130 0.05 1 658 66 66 ALA HB H 1.377 0.05 1 659 66 66 ALA C C 177.48 0.5 1 660 66 66 ALA CA C 55.092 0.5 1 661 66 66 ALA CB C 17.838 0.5 1 662 66 66 ALA N N 119.010 0.5 1 663 67 67 SER H H 8.000 0.05 1 664 67 67 SER HA H 4.458 0.05 1 665 67 67 SER HB2 H 3.945 0.05 2 666 67 67 SER HB3 H 4.05 0.05 2 667 67 67 SER C C 173.07 0.5 1 668 67 67 SER CA C 60.06 0.5 1 669 67 67 SER CB C 63.237 0.5 1 670 67 67 SER N N 111.857 0.5 1 671 68 68 ILE H H 7.523 0.05 1 672 68 68 ILE HA H 4.163 0.05 1 673 68 68 ILE HB H 1.803 0.05 1 674 68 68 ILE HD1 H 0.764 0.05 1 675 68 68 ILE HG12 H 1.237 0.05 2 676 68 68 ILE HG13 H 1.558 0.05 2 677 68 68 ILE HG2 H 0.879 0.05 1 678 68 68 ILE C C 173.70 0.5 1 679 68 68 ILE CA C 62.361 0.5 1 680 68 68 ILE CB C 39.118 0.5 1 681 68 68 ILE CD1 C 13.59 0.5 1 682 68 68 ILE CG1 C 28.7 0.5 1 683 68 68 ILE CG2 C 17.44 0.5 1 684 68 68 ILE N N 121.941 0.5 1 685 69 69 GLN H H 7.903 0.05 1 686 69 69 GLN HA H 3.943 0.05 1 687 69 69 GLN HB2 H 2.194 0.05 2 688 69 69 GLN HB3 H 2.082 0.05 2 689 69 69 GLN HE21 H 7.437 0.05 2 690 69 69 GLN HE22 H 6.85 0.05 2 691 69 69 GLN HG2 H 2.41 0.05 2 692 69 69 GLN HG3 H 2.41 0.05 2 693 69 69 GLN C C 175.63 0.5 1 694 69 69 GLN CA C 59.423 0.5 1 695 69 69 GLN CB C 27.759 0.5 1 696 69 69 GLN CG C 33.3 0.5 1 697 69 69 GLN N N 119.745 0.5 1 698 69 69 GLN NE2 N 112.1 0.5 1 699 70 70 GLY H H 8.813 0.05 1 700 70 70 GLY HA2 H 3.834 0.05 2 701 70 70 GLY HA3 H 3.834 0.05 2 702 70 70 GLY C C 173.66 0.5 1 703 70 70 GLY CA C 47.117 0.5 1 704 70 70 GLY N N 108.430 0.5 1 705 71 71 ALA H H 8.227 0.05 1 706 71 71 ALA HA H 3.904 0.05 1 707 71 71 ALA HB H 1.433 0.05 1 708 71 71 ALA C C 176.48 0.5 1 709 71 71 ALA CA C 55.162 0.5 1 710 71 71 ALA CB C 18.168 0.5 1 711 71 71 ALA N N 127.184 0.5 1 712 72 72 LEU H H 8.220 0.05 1 713 72 72 LEU HA H 3.931 0.05 1 714 72 72 LEU HB2 H 1.594 0.05 2 715 72 72 LEU HB3 H 1.594 0.05 2 716 72 72 LEU HD1 H 0.839 0.05 2 717 72 72 LEU HD2 H 0.803 0.05 2 718 72 72 LEU HG H 1.61 0.05 1 719 72 72 LEU C C 176.15 0.5 1 720 72 72 LEU CA C 58.391 0.5 1 721 72 72 LEU CB C 41.355 0.5 1 722 72 72 LEU CD1 C 23.89 0.5 2 723 72 72 LEU CD2 C 23.65 0.5 2 724 72 72 LEU CG C 27.28 0.5 1 725 72 72 LEU N N 119.027 0.5 1 726 73 73 SER H H 8.806 0.05 1 727 73 73 SER HA H 3.939 0.05 1 728 73 73 SER C C 175.17 0.5 1 729 73 73 SER CA C 62.412 0.5 1 730 73 73 SER N N 113.855 0.5 1 731 74 74 THR H H 7.838 0.05 1 732 74 74 THR HA H 3.92 0.05 1 733 74 74 THR HB H 4.423 0.05 1 734 74 74 THR HG2 H 1.168 0.05 1 735 74 74 THR C C 173.95 0.5 1 736 74 74 THR CA C 67.48 0.5 1 737 74 74 THR CB C 67.58 0.5 1 738 74 74 THR CG2 C 20.981 0.5 1 739 74 74 THR N N 120.731 0.5 1 740 75 75 ILE H H 8.230 0.05 1 741 75 75 ILE HA H 3.375 0.05 1 742 75 75 ILE HB H 1.957 0.05 1 743 75 75 ILE HD1 H 0.389 0.05 1 744 75 75 ILE HG12 H 0.377 0.05 2 745 75 75 ILE HG13 H 1.73 0.05 2 746 75 75 ILE HG2 H 0.673 0.05 1 747 75 75 ILE C C 174.95 0.5 1 748 75 75 ILE CA C 67.227 0.5 1 749 75 75 ILE CB C 38.017 0.5 1 750 75 75 ILE CD1 C 13.566 0.5 1 751 75 75 ILE CG1 C 28.737 0.5 1 752 75 75 ILE CG2 C 16.399 0.5 1 753 75 75 ILE N N 124.437 0.5 1 754 76 76 LEU H H 8.253 0.05 1 755 76 76 LEU HA H 3.724 0.05 1 756 76 76 LEU HB2 H 1.662 0.05 2 757 76 76 LEU HB3 H 1.240 0.05 2 758 76 76 LEU HD1 H 0.536 0.05 2 759 76 76 LEU HD2 H 0.010 0.05 2 760 76 76 LEU HG H 1.29 0.05 1 761 76 76 LEU C C 175.54 0.5 1 762 76 76 LEU CA C 58.352 0.5 1 763 76 76 LEU CB C 41.669 0.5 1 764 76 76 LEU CD1 C 25.29 0.5 2 765 76 76 LEU CD2 C 23.26 0.5 2 766 76 76 LEU CG C 27.99 0.5 1 767 76 76 LEU N N 118.470 0.5 1 768 77 77 GLY H H 7.794 0.05 1 769 77 77 GLY HA2 H 4.203 0.05 2 770 77 77 GLY HA3 H 3.831 0.05 2 771 77 77 GLY C C 172.14 0.5 1 772 77 77 GLY CA C 45.189 0.5 1 773 77 77 GLY N N 103.341 0.5 1 774 78 78 SER H H 7.757 0.05 1 775 78 78 SER HA H 4.830 0.05 1 776 78 78 SER HB2 H 3.950 0.05 2 777 78 78 SER HB3 H 3.764 0.05 2 778 78 78 SER C C 171.14 0.5 1 779 78 78 SER CA C 59.480 0.5 1 780 78 78 SER CB C 65.290 0.5 1 781 78 78 SER N N 114.249 0.5 1 782 79 79 VAL H H 6.972 0.05 1 783 79 79 VAL HA H 4.854 0.05 1 784 79 79 VAL HB H 2.672 0.05 1 785 79 79 VAL HG1 H 1.018 0.05 2 786 79 79 VAL HG2 H 1.083 0.05 2 787 79 79 VAL C C 172.90 0.5 1 788 79 79 VAL CA C 60.722 0.5 1 789 79 79 VAL CB C 33.94 0.5 1 790 79 79 VAL CG1 C 18.62 0.5 2 791 79 79 VAL CG2 C 22.81 0.5 2 792 79 79 VAL N N 112.831 0.5 1 793 80 80 ASN H H 9.116 0.05 1 794 80 80 ASN HA H 5.030 0.05 1 795 80 80 ASN HB2 H 2.851 0.05 2 796 80 80 ASN HB3 H 2.741 0.05 2 797 80 80 ASN HD21 H 8.143 0.05 2 798 80 80 ASN HD22 H 7.106 0.05 2 799 80 80 ASN C C 171.16 0.5 1 800 80 80 ASN CA C 52.389 0.5 1 801 80 80 ASN CB C 42.877 0.5 1 802 80 80 ASN N N 116.620 0.5 1 803 80 80 ASN ND2 N 116.4 0.5 1 804 81 81 GLU H H 8.932 0.05 1 805 81 81 GLU HA H 3.999 0.05 1 806 81 81 GLU HB2 H 2.35 0.05 2 807 81 81 GLU HB3 H 2.280 0.05 2 808 81 81 GLU HG2 H 2.315 0.05 2 809 81 81 GLU HG3 H 2.36 0.05 2 810 81 81 GLU C C 172.56 0.5 1 811 81 81 GLU CA C 58.356 0.5 1 812 81 81 GLU CB C 28.657 0.5 1 813 81 81 GLU CG C 35.17 0.5 1 814 81 81 GLU N N 116.180 0.5 1 815 82 82 LYS H H 8.575 0.05 1 816 82 82 LYS HA H 4.512 0.05 1 817 82 82 LYS HB2 H 2.074 0.05 2 818 82 82 LYS HB3 H 2.074 0.05 2 819 82 82 LYS HD2 H 2.074 0.05 2 820 82 82 LYS HD3 H 2.074 0.05 2 821 82 82 LYS HE2 H 3.018 0.05 2 822 82 82 LYS HE3 H 3.018 0.05 2 823 82 82 LYS HG2 H 1.496 0.05 2 824 82 82 LYS HG3 H 1.537 0.05 2 825 82 82 LYS C C 175.18 0.5 1 826 82 82 LYS CA C 56.666 0.5 1 827 82 82 LYS CB C 31.421 0.5 1 828 82 82 LYS CG C 25.43 0.5 1 829 82 82 LYS N N 119.270 0.5 1 830 83 83 GLN H H 7.775 0.05 1 831 83 83 GLN HA H 4.876 0.05 1 832 83 83 GLN HB2 H 2.567 0.05 2 833 83 83 GLN HB3 H 1.564 0.05 2 834 83 83 GLN HE21 H 7.594 0.05 2 835 83 83 GLN HE22 H 6.897 0.05 2 836 83 83 GLN HG2 H 2.377 0.05 2 837 83 83 GLN HG3 H 2.24 0.05 2 838 83 83 GLN C C 171.85 0.5 1 839 83 83 GLN CA C 55.752 0.5 1 840 83 83 GLN CB C 31.726 0.5 1 841 83 83 GLN CG C 34.59 0.5 1 842 83 83 GLN N N 118.560 0.5 1 843 83 83 GLN NE2 N 111.9 0.5 1 844 84 84 ALA H H 7.077 0.05 1 845 84 84 ALA HA H 5.083 0.05 1 846 84 84 ALA HB H -0.039 0.05 1 847 84 84 ALA C C 172.97 0.5 1 848 84 84 ALA CA C 49.373 0.5 1 849 84 84 ALA CB C 21.142 0.5 1 850 84 84 ALA N N 119.686 0.5 1 851 85 85 VAL H H 8.481 0.05 1 852 85 85 VAL HA H 5.622 0.05 1 853 85 85 VAL HB H 1.268 0.05 1 854 85 85 VAL HG1 H -0.0577 0.05 1 855 85 85 VAL HG2 H 0.306 0.05 1 856 85 85 VAL C C 170.67 0.5 1 857 85 85 VAL CA C 57.605 0.5 1 858 85 85 VAL CB C 34.914 0.5 1 859 85 85 VAL CG1 C 20.69 0.5 1 860 85 85 VAL CG2 C 18.91 0.5 1 861 85 85 VAL N N 116.859 0.5 1 862 86 86 GLY H H 8.378 0.05 1 863 86 86 GLY HA2 H 4.299 0.05 2 864 86 86 GLY HA3 H 2.084 0.05 2 865 86 86 GLY C C 168.10 0.5 1 866 86 86 GLY CA C 43.408 0.5 1 867 86 86 GLY N N 117.871 0.5 1 868 87 87 ILE H H 8.372 0.05 1 869 87 87 ILE HA H 5.694 0.05 1 870 87 87 ILE HB H 1.508 0.05 1 871 87 87 ILE HD1 H 0.777 0.05 1 872 87 87 ILE HG12 H 1.47 0.05 2 873 87 87 ILE HG13 H 0.93 0.05 2 874 87 87 ILE HG2 H 0.935 0.05 1 875 87 87 ILE C C 171.32 0.5 1 876 87 87 ILE CA C 59.789 0.5 1 877 87 87 ILE CB C 41.215 0.5 1 878 87 87 ILE CD1 C 13.64 0.5 1 879 87 87 ILE CG1 C 27.73 0.5 1 880 87 87 ILE CG2 C 18.73 0.5 1 881 87 87 ILE N N 122.693 0.5 1 882 88 88 PHE H H 8.774 0.05 1 883 88 88 PHE HA H 5.650 0.05 1 884 88 88 PHE HB2 H 2.79 0.05 2 885 88 88 PHE HB3 H 3.387 0.05 2 886 88 88 PHE HD1 H 7.138 0.05 2 887 88 88 PHE HD2 H 7.138 0.05 2 888 88 88 PHE HE1 H 6.99 0.05 2 889 88 88 PHE HE2 H 6.99 0.05 2 890 88 88 PHE C C 171.60 0.5 1 891 88 88 PHE CA C 55.101 0.5 1 892 88 88 PHE CB C 42.806 0.5 1 893 88 88 PHE CD1 C 132.6 0.5 2 894 88 88 PHE CD2 C 132.6 0.5 2 895 88 88 PHE CE1 C 128.0 0.5 2 896 88 88 PHE CE2 C 128.0 0.5 2 897 88 88 PHE N N 120.732 0.5 1 898 89 89 GLU H H 8.532 0.05 1 899 89 89 GLU HA H 4.249 0.05 1 900 89 89 GLU HB2 H 2.293 0.05 2 901 89 89 GLU HB3 H 2.293 0.05 2 902 89 89 GLU C C 173.18 0.5 1 903 89 89 GLU CA C 56.557 0.5 1 904 89 89 GLU CB C 32.189 0.5 1 905 89 89 GLU N N 120.759 0.5 1 906 90 90 THR H H 9.073 0.05 1 907 90 90 THR HA H 4.501 0.05 1 908 90 90 THR HB H 4.099 0.05 1 909 90 90 THR HG2 H 1.371 0.05 1 910 90 90 THR C C 175.80 0.5 1 911 90 90 THR CA C 64.318 0.5 1 912 90 90 THR CB C 72.8 0.5 1 913 90 90 THR CG2 C 22.811 0.5 1 914 90 90 THR N N 102.709 0.5 1 915 91 91 GLY H H 8.626 0.05 1 916 91 91 GLY HA2 H 4.056 0.05 2 917 91 91 GLY HA3 H 3.858 0.05 2 918 91 91 GLY C C 172.74 0.5 1 919 91 91 GLY CA C 46.88 0.5 1 920 91 91 GLY N N 110.739 0.5 1 921 92 92 GLY H H 9.368 0.05 1 922 92 92 GLY HA2 H 3.037 0.05 2 923 92 92 GLY HA3 H 3.800 0.05 2 924 92 92 GLY CA C 45.213 0.5 1 925 92 92 GLY N N 107.278 0.5 1 926 93 93 GLY H H 8.627 0.05 1 927 93 93 GLY HA2 H 4.248 0.05 2 928 93 93 GLY HA3 H 3.752 0.05 2 929 93 93 GLY C C 170.46 0.5 1 930 93 93 GLY CA C 45.66 0.5 1 931 93 93 GLY N N 107.978 0.5 1 932 94 94 ASP H H 7.559 0.05 1 933 94 94 ASP HA H 5.196 0.05 1 934 94 94 ASP HB2 H 2.629 0.05 2 935 94 94 ASP HB3 H 2.457 0.05 2 936 94 94 ASP C C 172.75 0.5 1 937 94 94 ASP CA C 52.499 0.5 1 938 94 94 ASP CB C 44.15 0.5 1 939 94 94 ASP N N 120.563 0.5 1 940 95 95 ASP H H 8.475 0.05 1 941 95 95 ASP HA H 4.56 0.05 1 942 95 95 ASP HB2 H 2.724 0.05 2 943 95 95 ASP HB3 H 2.939 0.05 2 944 95 95 ASP C C 176.91 0.5 1 945 95 95 ASP CA C 56.54 0.5 1 946 95 95 ASP CB C 39.91 0.5 1 947 95 95 ASP N N 119.7 0.5 1 948 96 96 GLU H H 8.286 0.05 1 949 96 96 GLU HA H 4.485 0.05 1 950 96 96 GLU HB2 H 1.67 0.05 2 951 96 96 GLU HB3 H 2.03 0.05 2 952 96 96 GLU HG2 H 2.201 0.05 2 953 96 96 GLU HG3 H 2.091 0.05 2 954 96 96 GLU CA C 56.05 0.5 1 955 96 96 GLU CB C 30.18 0.5 1 956 96 96 GLU CG C 35.6 0.5 1 957 96 96 GLU N N 122.4 0.5 1 958 97 97 PRO HA H 4.491 0.05 1 959 97 97 PRO HB2 H 2.267 0.05 2 960 97 97 PRO HB3 H 1.871 0.05 2 961 97 97 PRO HD2 H 3.695 0.05 2 962 97 97 PRO HD3 H 3.92 0.05 2 963 97 97 PRO HG2 H 2.10 0.05 2 964 97 97 PRO HG3 H 2.10 0.05 2 965 97 97 PRO C C 175.64 0.5 1 966 97 97 PRO CA C 62.861 0.5 1 967 97 97 PRO CB C 31.503 0.5 1 968 97 97 PRO CD C 50.02 0.5 1 969 97 97 PRO CG C 28.18 0.5 1 970 98 98 ILE H H 8.710 0.05 1 971 98 98 ILE HA H 4.24 0.05 1 972 98 98 ILE HB H 1.877 0.05 1 973 98 98 ILE HD1 H 0.77 0.05 1 974 98 98 ILE HG12 H 0.89 0.05 2 975 98 98 ILE HG13 H 0.89 0.05 2 976 98 98 ILE HG2 H 0.992 0.05 1 977 98 98 ILE C C 173.75 0.5 1 978 98 98 ILE CA C 64.404 0.5 1 979 98 98 ILE CB C 39.601 0.5 1 980 98 98 ILE CD1 C 16.31 0.5 1 981 98 98 ILE CG1 C 25.01 0.5 1 982 98 98 ILE CG2 C 16.80 0.5 1 983 98 98 ILE N N 126.307 0.5 1 984 99 99 ASP H H 8.62 0.05 1 985 99 99 ASP HA H 4.662 0.05 1 986 99 99 ASP HB2 H 2.744 0.05 2 987 99 99 ASP HB3 H 2.637 0.05 2 988 99 99 ASP CA C 60.160 0.5 1 989 99 99 ASP CB C 38.364 0.5 1 990 99 99 ASP N N 122.4 0.5 1 991 100 100 PRO HA H 4.356 0.05 1 992 100 100 PRO HB2 H 2.336 0.05 2 993 100 100 PRO HB3 H 1.761 0.05 2 994 100 100 PRO HD2 H 3.678 0.05 2 995 100 100 PRO HD3 H 3.678 0.05 2 996 100 100 PRO HG2 H 2.05 0.05 2 997 100 100 PRO HG3 H 1.96 0.05 2 998 100 100 PRO C C 175.87 0.5 1 999 100 100 PRO CA C 65.670 0.5 1 1000 100 100 PRO CB C 31.143 0.5 1 1001 100 100 PRO CD C 50.35 0.5 1 1002 100 100 PRO CG C 27.9 0.5 1 1003 101 101 LEU H H 6.713 0.05 1 1004 101 101 LEU HA H 4.181 0.05 1 1005 101 101 LEU HB2 H 1.581 0.05 2 1006 101 101 LEU HB3 H 1.970 0.05 2 1007 101 101 LEU HD1 H 0.97 0.05 2 1008 101 101 LEU HD2 H 0.97 0.05 2 1009 101 101 LEU HG H 1.68 0.05 1 1010 101 101 LEU C C 175.55 0.5 1 1011 101 101 LEU CA C 57.798 0.5 1 1012 101 101 LEU CB C 41.190 0.5 1 1013 101 101 LEU CD1 C 26.33 0.5 2 1014 101 101 LEU CD2 C 26.33 0.5 2 1015 101 101 LEU CG C 28.0 0.5 1 1016 101 101 LEU N N 119.440 0.5 1 1017 102 102 LEU H H 8.466 0.05 1 1018 102 102 LEU HA H 4.038 0.05 1 1019 102 102 LEU HB2 H 2.067 0.05 2 1020 102 102 LEU HB3 H 1.532 0.05 2 1021 102 102 LEU HD1 H 0.92 0.05 1 1022 102 102 LEU HD2 H 0.88 0.05 1 1023 102 102 LEU HG H 1.723 0.05 1 1024 102 102 LEU C C 178.12 0.5 1 1025 102 102 LEU CA C 58.472 0.5 1 1026 102 102 LEU CB C 42.349 0.5 1 1027 102 102 LEU CD1 C 25.93 0.5 1 1028 102 102 LEU CD2 C 24.1 0.5 1 1029 102 102 LEU CG C 26.56 0.5 1 1030 102 102 LEU N N 119.323 0.5 1 1031 103 103 SER H H 8.263 0.05 1 1032 103 103 SER HA H 4.010 0.05 1 1033 103 103 SER HB2 H 3.96 0.05 2 1034 103 103 SER HB3 H 3.919 0.05 2 1035 103 103 SER C C 173.34 0.5 1 1036 103 103 SER CA C 61.971 0.5 1 1037 103 103 SER CB C 62.855 0.5 1 1038 103 103 SER N N 113.182 0.5 1 1039 104 104 LYS H H 7.754 0.05 1 1040 104 104 LYS HA H 3.974 0.05 1 1041 104 104 LYS HB2 H 1.53 0.05 2 1042 104 104 LYS HB3 H 1.789 0.05 2 1043 104 104 LYS HD2 H 1.42 0.05 2 1044 104 104 LYS HD3 H 1.555 0.05 2 1045 104 104 LYS HE2 H 2.788 0.05 2 1046 104 104 LYS HE3 H 2.814 0.05 2 1047 104 104 LYS HG2 H 1.683 0.05 2 1048 104 104 LYS HG3 H 1.296 0.05 2 1049 104 104 LYS C C 177.08 0.5 1 1050 104 104 LYS CA C 60.17 0.5 1 1051 104 104 LYS CB C 32.21 0.5 1 1052 104 104 LYS CD C 29.4 0.5 1 1053 104 104 LYS CE C 41.88 0.5 1 1054 104 104 LYS CG C 25.98 0.5 1 1055 104 104 LYS N N 121.810 0.5 1 1056 105 105 PHE H H 7.64 0.05 1 1057 105 105 PHE HA H 4.24 0.05 1 1058 105 105 PHE HB2 H 2.93 0.05 2 1059 105 105 PHE HB3 H 2.93 0.05 2 1060 105 105 PHE HD1 H 7.20 0.05 2 1061 105 105 PHE HD2 H 7.20 0.05 2 1062 105 105 PHE HE1 H 6.96 0.05 2 1063 105 105 PHE HE2 H 6.96 0.05 2 1064 105 105 PHE HZ H 6.76 0.05 1 1065 105 105 PHE C C 175.29 0.5 1 1066 105 105 PHE CA C 62.86 0.5 1 1067 105 105 PHE CB C 39.39 0.5 1 1068 105 105 PHE CD1 C 131.8 0.5 2 1069 105 105 PHE CD2 C 131.8 0.5 2 1070 105 105 PHE CE1 C 130.5 0.5 2 1071 105 105 PHE CE2 C 130.5 0.5 2 1072 105 105 PHE CZ C 128.8 0.5 1 1073 105 105 PHE N N 115.2 0.5 1 1074 106 106 ARG H H 8.26 0.05 1 1075 106 106 ARG HA H 4.164 0.05 1 1076 106 106 ARG HB2 H 1.958 0.05 2 1077 106 106 ARG HB3 H 1.958 0.05 2 1078 106 106 ARG HD2 H 3.267 0.05 2 1079 106 106 ARG HD3 H 3.267 0.05 2 1080 106 106 ARG HG2 H 1.792 0.05 2 1081 106 106 ARG HG3 H 1.616 0.05 2 1082 106 106 ARG C C 178.53 0.5 1 1083 106 106 ARG CA C 59.772 0.5 1 1084 106 106 ARG CB C 30.144 0.5 1 1085 106 106 ARG CD C 43.67 0.5 1 1086 106 106 ARG CG C 27.4 0.5 1 1087 106 106 ARG N N 120.3 0.5 1 1088 107 107 ASN H H 8.568 0.05 1 1089 107 107 ASN HA H 4.514 0.05 1 1090 107 107 ASN HB2 H 2.863 0.05 2 1091 107 107 ASN HB3 H 2.863 0.05 2 1092 107 107 ASN HD21 H 7.537 0.05 2 1093 107 107 ASN HD22 H 6.956 0.05 2 1094 107 107 ASN C C 174.23 0.5 1 1095 107 107 ASN CA C 55.694 0.5 1 1096 107 107 ASN CB C 37.964 0.5 1 1097 107 107 ASN N N 119.799 0.5 1 1098 107 107 ASN ND2 N 112.3 0.5 1 1099 108 108 LEU H H 7.425 0.05 1 1100 108 108 LEU HA H 4.303 0.05 1 1101 108 108 LEU HB2 H 1.913 0.05 2 1102 108 108 LEU HB3 H 1.466 0.05 2 1103 108 108 LEU HD1 H 0.874 0.05 2 1104 108 108 LEU HD2 H 0.715 0.05 2 1105 108 108 LEU HG H 1.726 0.05 1 1106 108 108 LEU C C 174.05 0.5 1 1107 108 108 LEU CA C 55.860 0.5 1 1108 108 108 LEU CB C 43.225 0.5 1 1109 108 108 LEU CD1 C 22.2 0.5 2 1110 108 108 LEU CD2 C 26.19 0.5 2 1111 108 108 LEU CG C 26.88 0.5 1 1112 108 108 LEU N N 119.856 0.5 1 1113 109 109 GLY H H 7.781 0.05 1 1114 109 109 GLY HA2 H 4.316 0.05 2 1115 109 109 GLY HA3 H 3.734 0.05 2 1116 109 109 GLY C C 170.94 0.5 1 1117 109 109 GLY CA C 44.986 0.5 1 1118 109 109 GLY N N 105.580 0.5 1 1119 110 110 LEU H H 7.244 0.05 1 1120 110 110 LEU HA H 4.382 0.05 1 1121 110 110 LEU HB2 H 1.163 0.05 2 1122 110 110 LEU HB3 H 1.516 0.05 2 1123 110 110 LEU HD1 H 0.83 0.05 1 1124 110 110 LEU HD2 H 0.598 0.05 1 1125 110 110 LEU C C 175.76 0.5 1 1126 110 110 LEU CA C 59.140 0.5 1 1127 110 110 LEU CB C 43.030 0.5 1 1128 110 110 LEU CD1 C 25.66 0.5 1 1129 110 110 LEU CD2 C 27.69 0.5 1 1130 110 110 LEU N N 119.885 0.5 1 1131 111 111 THR H H 8.095 0.05 1 1132 111 111 THR HA H 4.089 0.05 1 1133 111 111 THR HB H 3.486 0.05 1 1134 111 111 THR HG2 H 0.793 0.05 1 1135 111 111 THR C C 170.90 0.5 1 1136 111 111 THR CA C 63.53 0.5 1 1137 111 111 THR CB C 70.523 0.5 1 1138 111 111 THR CG2 C 20.75 0.5 1 1139 111 111 THR N N 119.891 0.5 1 1140 112 112 THR H H 8.872 0.05 1 1141 112 112 THR HA H 3.96 0.05 1 1142 112 112 THR HB H 4.15 0.05 1 1143 112 112 THR HG2 H 1.043 0.05 1 1144 112 112 THR C C 171.21 0.5 1 1145 112 112 THR CA C 62.673 0.5 1 1146 112 112 THR CB C 68.458 0.5 1 1147 112 112 THR CG2 C 22.18 0.5 1 1148 112 112 THR N N 124.890 0.5 1 1149 113 113 ALA H H 8.526 0.05 1 1150 113 113 ALA HA H 3.577 0.05 1 1151 113 113 ALA HB H 0.754 0.05 1 1152 113 113 ALA C C 173.02 0.5 1 1153 113 113 ALA CA C 53.120 0.5 1 1154 113 113 ALA CB C 21.690 0.5 1 1155 113 113 ALA N N 132.160 0.5 1 1156 114 114 PHE H H 6.745 0.05 1 1157 114 114 PHE HA H 4.90 0.05 1 1158 114 114 PHE HB2 H 3.433 0.05 2 1159 114 114 PHE HB3 H 3.044 0.05 2 1160 114 114 PHE HD1 H 7.18 0.05 2 1161 114 114 PHE HD2 H 7.18 0.05 2 1162 114 114 PHE HE1 H 6.948 0.05 2 1163 114 114 PHE HE2 H 6.948 0.05 2 1164 114 114 PHE CA C 52.862 0.5 1 1165 114 114 PHE CB C 37.244 0.5 1 1166 114 114 PHE CD1 C 131.3 0.5 2 1167 114 114 PHE CD2 C 131.3 0.5 2 1168 114 114 PHE CE1 C 131.0 0.5 2 1169 114 114 PHE CE2 C 131.0 0.5 2 1170 114 114 PHE N N 109.240 0.5 1 1171 115 115 PRO HA H 4.390 0.05 1 1172 115 115 PRO HB2 H 2.385 0.05 2 1173 115 115 PRO HB3 H 1.968 0.05 2 1174 115 115 PRO HD2 H 3.77 0.05 2 1175 115 115 PRO HD3 H 3.88 0.05 2 1176 115 115 PRO HG2 H 1.963 0.05 2 1177 115 115 PRO HG3 H 2.217 0.05 2 1178 115 115 PRO C C 173.48 0.5 1 1179 115 115 PRO CA C 62.750 0.5 1 1180 115 115 PRO CB C 31.480 0.5 1 1181 115 115 PRO CD C 50.51 0.5 1 1182 115 115 PRO CG C 28.19 0.5 1 1183 116 116 ALA H H 8.163 0.05 1 1184 116 116 ALA HA H 4.619 0.05 1 1185 116 116 ALA HB H 1.324 0.05 1 1186 116 116 ALA C C 175.69 0.5 1 1187 116 116 ALA CA C 53.034 0.5 1 1188 116 116 ALA CB C 19.277 0.5 1 1189 116 116 ALA N N 125.436 0.5 1 1190 117 117 ILE H H 8.527 0.05 1 1191 117 117 ILE HA H 4.037 0.05 1 1192 117 117 ILE HB H 2.017 0.05 1 1193 117 117 ILE HD1 H 0.675 0.05 1 1194 117 117 ILE HG12 H 1.959 0.05 2 1195 117 117 ILE HG13 H 1.154 0.05 2 1196 117 117 ILE HG2 H 0.802 0.05 1 1197 117 117 ILE C C 171.46 0.5 1 1198 117 117 ILE CA C 61.931 0.5 1 1199 117 117 ILE CB C 38.234 0.5 1 1200 117 117 ILE CD1 C 13.96 0.5 1 1201 117 117 ILE CG1 C 27.56 0.5 1 1202 117 117 ILE CG2 C 16.36 0.5 1 1203 117 117 ILE N N 125.137 0.5 1 1204 118 118 ARG H H 8.218 0.05 1 1205 118 118 ARG HA H 4.663 0.05 1 1206 118 118 ARG HB2 H 1.595 0.05 2 1207 118 118 ARG HB3 H 1.595 0.05 2 1208 118 118 ARG HD2 H 3.16 0.05 2 1209 118 118 ARG HD3 H 3.25 0.05 2 1210 118 118 ARG HG2 H 1.615 0.05 2 1211 118 118 ARG HG3 H 1.615 0.05 2 1212 118 118 ARG C C 173.54 0.5 1 1213 118 118 ARG CA C 54.948 0.5 1 1214 118 118 ARG CB C 30.471 0.5 1 1215 118 118 ARG CD C 43.11 0.5 1 1216 118 118 ARG CG C 28.15 0.5 1 1217 118 118 ARG N N 127.388 0.5 1 1218 119 119 ILE H H 9.403 0.05 1 1219 119 119 ILE HA H 4.288 0.05 1 1220 119 119 ILE HB H 1.787 0.05 1 1221 119 119 ILE HD1 H 0.512 0.05 1 1222 119 119 ILE HG12 H 1.159 0.05 2 1223 119 119 ILE HG13 H 1.040 0.05 2 1224 119 119 ILE HG2 H 0.587 0.05 1 1225 119 119 ILE C C 172.01 0.5 1 1226 119 119 ILE CA C 58.694 0.5 1 1227 119 119 ILE CB C 38.593 0.5 1 1228 119 119 ILE CD1 C 12.646 0.5 1 1229 119 119 ILE CG1 C 26.59 0.5 1 1230 119 119 ILE CG2 C 17.619 0.5 1 1231 119 119 ILE N N 124.853 0.5 1 1232 120 120 LYS H H 8.747 0.05 1 1233 120 120 LYS HA H 4.441 0.05 1 1234 120 120 LYS HB2 H 1.908 0.05 2 1235 120 120 LYS HB3 H 1.753 0.05 2 1236 120 120 LYS HD2 H 1.695 0.05 2 1237 120 120 LYS HD3 H 1.695 0.05 2 1238 120 120 LYS HE2 H 3.006 0.05 2 1239 120 120 LYS HE3 H 3.006 0.05 2 1240 120 120 LYS HG2 H 1.426 0.05 2 1241 120 120 LYS HG3 H 1.426 0.05 2 1242 120 120 LYS CA C 56.23 0.5 1 1243 120 120 LYS CB C 33.112 0.5 1 1244 120 120 LYS CD C 29.04 0.5 1 1245 120 120 LYS CE C 42.36 0.5 1 1246 120 120 LYS CG C 24.88 0.5 1 1247 120 120 LYS N N 127.512 0.5 1 1248 121 121 GLN H H 7.939 0.05 1 1249 121 121 GLN HA H 4.494 0.05 1 1250 121 121 GLN HB2 H 2.224 0.05 2 1251 121 121 GLN HB3 H 2.057 0.05 2 1252 121 121 GLN HE21 H 7.594 0.05 2 1253 121 121 GLN HE22 H 6.897 0.05 2 1254 121 121 GLN HG2 H 2.280 0.05 2 1255 121 121 GLN HG3 H 2.280 0.05 2 1256 121 121 GLN C C 170.86 0.5 1 1257 121 121 GLN CA C 55.339 0.5 1 1258 121 121 GLN CB C 30.265 0.5 1 1259 121 121 GLN CG C 33.496 0.5 1 1260 121 121 GLN N N 117.074 0.5 1 1261 121 121 GLN NE2 N 112.4 0.5 1 1262 122 122 THR H H 7.970 0.05 1 1263 122 122 THR HA H 4.033 0.05 1 1264 122 122 THR HB H 3.841 0.05 1 1265 122 122 THR HG2 H 1.215 0.05 1 1266 122 122 THR CA C 60.921 0.5 1 1267 122 122 THR CB C 70.177 0.5 1 1268 122 122 THR CG2 C 21.44 0.5 1 1269 122 122 THR N N 115.003 0.5 1 1270 123 123 PRO HA H 4.132 0.05 1 1271 123 123 PRO HB2 H 1.422 0.05 2 1272 123 123 PRO HB3 H 1.415 0.05 2 1273 123 123 PRO HD2 H 3.097 0.05 2 1274 123 123 PRO HD3 H 2.30 0.05 2 1275 123 123 PRO HG2 H 1.362 0.05 2 1276 123 123 PRO HG3 H 1.479 0.05 2 1277 123 123 PRO C C 173.02 0.5 1 1278 123 123 PRO CA C 63.224 0.5 1 1279 123 123 PRO CB C 31.977 0.5 1 1280 123 123 PRO CD C 50.74 0.5 1 1281 123 123 PRO CG C 27.57 0.5 1 1282 124 124 THR H H 8.184 0.05 1 1283 124 124 THR HA H 4.65 0.05 1 1284 124 124 THR HB H 4.69 0.05 1 1285 124 124 THR HG2 H 1.239 0.05 1 1286 124 124 THR C C 172.13 0.5 1 1287 124 124 THR CA C 59.386 0.5 1 1288 124 124 THR CB C 72.598 0.5 1 1289 124 124 THR CG2 C 21.18 0.5 1 1290 124 124 THR N N 112.886 0.5 1 1291 125 125 GLU H H 9.025 0.05 1 1292 125 125 GLU HA H 4.272 0.05 1 1293 125 125 GLU HB2 H 2.105 0.05 2 1294 125 125 GLU HB3 H 2.119 0.05 2 1295 125 125 GLU HG2 H 2.39 0.05 2 1296 125 125 GLU HG3 H 2.42 0.05 2 1297 125 125 GLU C C 176.58 0.5 1 1298 125 125 GLU CA C 60.276 0.5 1 1299 125 125 GLU CB C 29.011 0.5 1 1300 125 125 GLU CG C 36.47 0.5 1 1301 125 125 GLU N N 118.860 0.5 1 1302 126 126 ASN H H 8.159 0.05 1 1303 126 126 ASN HA H 4.438 0.05 1 1304 126 126 ASN HB2 H 2.664 0.05 2 1305 126 126 ASN HB3 H 2.664 0.05 2 1306 126 126 ASN HD21 H 7.05 0.05 2 1307 126 126 ASN HD22 H 7.68 0.05 2 1308 126 126 ASN C C 174.33 0.5 1 1309 126 126 ASN CA C 56.536 0.5 1 1310 126 126 ASN CB C 38.410 0.5 1 1311 126 126 ASN N N 116.693 0.5 1 1312 126 126 ASN ND2 N 113.5 0.5 1 1313 127 127 THR H H 7.677 0.05 1 1314 127 127 THR HA H 3.736 0.05 1 1315 127 127 THR HB H 3.645 0.05 1 1316 127 127 THR HG2 H 0.82 0.05 1 1317 127 127 THR C C 173.96 0.5 1 1318 127 127 THR CA C 66.599 0.5 1 1319 127 127 THR CB C 68.003 0.5 1 1320 127 127 THR CG2 C 22.247 0.5 1 1321 127 127 THR N N 119.430 0.5 1 1322 128 128 TYR H H 7.352 0.05 1 1323 128 128 TYR HA H 4.117 0.05 1 1324 128 128 TYR HB2 H 3.160 0.05 2 1325 128 128 TYR HB3 H 2.806 0.05 2 1326 128 128 TYR HD1 H 6.873 0.05 2 1327 128 128 TYR HD2 H 6.873 0.05 2 1328 128 128 TYR HE1 H 6.39 0.05 2 1329 128 128 TYR HE2 H 6.39 0.05 2 1330 128 128 TYR C C 175.56 0.5 1 1331 128 128 TYR CA C 62.117 0.5 1 1332 128 128 TYR CB C 36.65 0.5 1 1333 128 128 TYR CD1 C 132.4 0.5 2 1334 128 128 TYR CD2 C 132.4 0.5 2 1335 128 128 TYR CE1 C 117.6 0.5 2 1336 128 128 TYR CE2 C 117.6 0.5 2 1337 128 128 TYR N N 119.199 0.5 1 1338 129 129 LYS H H 7.940 0.05 1 1339 129 129 LYS HA H 4.144 0.05 1 1340 129 129 LYS HB2 H 1.967 0.05 2 1341 129 129 LYS HB3 H 1.959 0.05 2 1342 129 129 LYS HD2 H 1.667 0.05 2 1343 129 129 LYS HD3 H 1.708 0.05 2 1344 129 129 LYS HE2 H 2.949 0.05 2 1345 129 129 LYS HE3 H 2.949 0.05 2 1346 129 129 LYS HG2 H 1.549 0.05 2 1347 129 129 LYS HG3 H 1.413 0.05 2 1348 129 129 LYS C C 175.70 0.5 1 1349 129 129 LYS CA C 59.776 0.5 1 1350 129 129 LYS CB C 31.891 0.5 1 1351 129 129 LYS CD C 29.05 0.5 1 1352 129 129 LYS CE C 41.89 0.5 1 1353 129 129 LYS CG C 24.95 0.5 1 1354 129 129 LYS N N 122.267 0.5 1 1355 130 130 LEU H H 7.911 0.05 1 1356 130 130 LEU HA H 4.063 0.05 1 1357 130 130 LEU HB2 H 1.863 0.05 2 1358 130 130 LEU HB3 H 1.704 0.05 2 1359 130 130 LEU HD1 H 0.879 0.05 2 1360 130 130 LEU HD2 H 0.897 0.05 2 1361 130 130 LEU HG H 1.863 0.05 1 1362 130 130 LEU C C 177.72 0.5 1 1363 130 130 LEU CA C 58.201 0.5 1 1364 130 130 LEU CB C 41.605 0.5 1 1365 130 130 LEU CD1 C 26.402 0.5 2 1366 130 130 LEU CD2 C 24.342 0.5 2 1367 130 130 LEU CG C 26.6 0.5 1 1368 130 130 LEU N N 121.227 0.5 1 1369 131 131 CYS H H 7.969 0.05 1 1370 131 131 CYS HA H 3.685 0.05 1 1371 131 131 CYS HB2 H 3.439 0.05 2 1372 131 131 CYS HB3 H 2.527 0.05 2 1373 131 131 CYS C C 172.81 0.5 1 1374 131 131 CYS CA C 64.215 0.5 1 1375 131 131 CYS CB C 27.895 0.5 1 1376 131 131 CYS N N 117.910 0.5 1 1377 132 132 GLU H H 7.865 0.05 1 1378 132 132 GLU HA H 4.057 0.05 1 1379 132 132 GLU HB2 H 2.098 0.05 2 1380 132 132 GLU HB3 H 2.098 0.05 2 1381 132 132 GLU HG2 H 2.421 0.05 2 1382 132 132 GLU HG3 H 2.39 0.05 2 1383 132 132 GLU C C 176.58 0.5 1 1384 132 132 GLU CA C 59.94 0.5 1 1385 132 132 GLU CB C 29.403 0.5 1 1386 132 132 GLU CG C 36.38 0.5 1 1387 132 132 GLU N N 121.294 0.5 1 1388 133 133 GLU H H 8.186 0.05 1 1389 133 133 GLU HA H 3.843 0.05 1 1390 133 133 GLU HB2 H 2.046 0.05 2 1391 133 133 GLU HB3 H 2.087 0.05 2 1392 133 133 GLU HG2 H 2.514 0.05 2 1393 133 133 GLU HG3 H 2.224 0.05 2 1394 133 133 GLU C C 175.44 0.5 1 1395 133 133 GLU CA C 59.617 0.5 1 1396 133 133 GLU CB C 29.270 0.5 1 1397 133 133 GLU CG C 36.454 0.5 1 1398 133 133 GLU N N 119.890 0.5 1 1399 134 134 ALA H H 7.977 0.05 1 1400 134 134 ALA HA H 3.787 0.05 1 1401 134 134 ALA HB H 0.343 0.05 1 1402 134 134 ALA CA C 55.071 0.5 1 1403 134 134 ALA CB C 15.734 0.5 1 1404 134 134 ALA N N 123.494 0.5 1 1405 135 135 GLY H H 8.106 0.05 1 1406 135 135 GLY HA2 H 4.370 0.05 2 1407 135 135 GLY HA3 H 3.467 0.05 2 1408 135 135 GLY C C 172.70 0.5 1 1409 135 135 GLY CA C 48.092 0.5 1 1410 135 135 GLY N N 103.590 0.5 1 1411 136 136 THR H H 8.397 0.05 1 1412 136 136 THR HA H 3.88 0.05 1 1413 136 136 THR HB H 4.22 0.05 1 1414 136 136 THR HG2 H 1.165 0.05 1 1415 136 136 THR C C 173.09 0.5 1 1416 136 136 THR CA C 66.290 0.5 1 1417 136 136 THR CB C 68.793 0.5 1 1418 136 136 THR CG2 C 21.534 0.5 1 1419 136 136 THR N N 119.991 0.5 1 1420 137 137 ASP H H 8.530 0.05 1 1421 137 137 ASP HA H 4.453 0.05 1 1422 137 137 ASP HB2 H 2.760 0.05 2 1423 137 137 ASP HB3 H 3.069 0.05 2 1424 137 137 ASP C C 177.28 0.5 1 1425 137 137 ASP CA C 57.857 0.5 1 1426 137 137 ASP CB C 39.823 0.5 1 1427 137 137 ASP N N 123.233 0.5 1 1428 138 138 LEU H H 8.410 0.05 1 1429 138 138 LEU HA H 4.577 0.05 1 1430 138 138 LEU HB2 H 2.113 0.05 2 1431 138 138 LEU HB3 H 1.559 0.05 2 1432 138 138 LEU HD1 H 0.9321 0.05 2 1433 138 138 LEU HD2 H 0.794 0.05 2 1434 138 138 LEU HG H 0.794 0.05 1 1435 138 138 LEU C C 175.72 0.5 1 1436 138 138 LEU CA C 57.77 0.5 1 1437 138 138 LEU CB C 41.480 0.5 1 1438 138 138 LEU CD1 C 22.87 0.5 1 1439 138 138 LEU CD2 C 23.68 0.5 1 1440 138 138 LEU CG C 28.18 0.5 1 1441 138 138 LEU N N 122.045 0.5 1 1442 139 139 GLY H H 9.006 0.05 1 1443 139 139 GLY HA2 H 4.327 0.05 2 1444 139 139 GLY HA3 H 3.699 0.05 2 1445 139 139 GLY C C 173.78 0.5 1 1446 139 139 GLY CA C 47.841 0.5 1 1447 139 139 GLY N N 107.810 0.5 1 1448 140 140 GLN H H 8.937 0.05 1 1449 140 140 GLN HA H 4.222 0.05 1 1450 140 140 GLN HB2 H 2.379 0.05 2 1451 140 140 GLN HB3 H 2.110 0.05 2 1452 140 140 GLN HE21 H 7.374 0.05 2 1453 140 140 GLN HE22 H 6.875 0.05 2 1454 140 140 GLN HG2 H 2.463 0.05 2 1455 140 140 GLN HG3 H 2.794 0.05 2 1456 140 140 GLN CA C 59.157 0.5 1 1457 140 140 GLN CB C 28.00 0.5 1 1458 140 140 GLN CG C 34.82 0.5 1 1459 140 140 GLN N N 120.437 0.5 1 1460 140 140 GLN NE2 N 110.2 0.5 1 1461 141 141 TRP H H 8.432 0.05 1 1462 141 141 TRP HA H 4.194 0.05 1 1463 141 141 TRP HB2 H 3.819 0.05 2 1464 141 141 TRP HB3 H 3.478 0.05 2 1465 141 141 TRP HD1 H 7.308 0.05 1 1466 141 141 TRP HE1 H 10.25 0.05 1 1467 141 141 TRP HE3 H 7.41 0.05 1 1468 141 141 TRP HH2 H 7.43 0.05 1 1469 141 141 TRP HZ2 H 7.306 0.05 1 1470 141 141 TRP HZ3 H 7.057 0.05 1 1471 141 141 TRP C C 176.57 0.5 1 1472 141 141 TRP CA C 62.66 0.5 1 1473 141 141 TRP CB C 28.623 0.5 1 1474 141 141 TRP CD1 C 126.8 0.5 1 1475 141 141 TRP CE3 C 120.2 0.5 1 1476 141 141 TRP CH2 C 125.1 0.5 1 1477 141 141 TRP CZ2 C 127.6 0.5 1 1478 141 141 TRP CZ3 C 122.3 0.5 1 1479 141 141 TRP N N 122.920 0.5 1 1480 141 141 TRP NE1 N 129.70 0.5 1 1481 142 142 VAL H H 8.625 0.05 1 1482 142 142 VAL HA H 3.570 0.05 1 1483 142 142 VAL HB H 2.550 0.05 1 1484 142 142 VAL HG1 H 1.370 0.05 2 1485 142 142 VAL HG2 H 1.11 0.05 2 1486 142 142 VAL C C 175.22 0.5 1 1487 142 142 VAL CA C 66.246 0.5 1 1488 142 142 VAL CB C 31.651 0.5 1 1489 142 142 VAL CG1 C 22.72 0.5 2 1490 142 142 VAL CG2 C 21.88 0.5 2 1491 142 142 VAL N N 117.188 0.5 1 1492 143 143 THR H H 7.786 0.05 1 1493 143 143 THR HA H 4.114 0.05 1 1494 143 143 THR HB H 4.44 0.05 1 1495 143 143 THR HG2 H 1.246 0.05 1 1496 143 143 THR C C 172.76 0.5 1 1497 143 143 THR CA C 64.097 0.5 1 1498 143 143 THR CB C 69.288 0.5 1 1499 143 143 THR CG2 C 21.491 0.5 1 1500 143 143 THR N N 112.043 0.5 1 1501 144 144 ARG H H 7.691 0.05 1 1502 144 144 ARG HA H 4.096 0.05 1 1503 144 144 ARG HB2 H 1.758 0.05 2 1504 144 144 ARG HB3 H 1.825 0.05 2 1505 144 144 ARG HD2 H 3.011 0.05 2 1506 144 144 ARG HD3 H 2.994 0.05 2 1507 144 144 ARG HE H 7.197 0.05 1 1508 144 144 ARG HG2 H 1.707 0.05 2 1509 144 144 ARG HG3 H 1.707 0.05 2 1510 144 144 ARG C C 174.24 0.5 1 1511 144 144 ARG CA C 58.330 0.5 1 1512 144 144 ARG CB C 29.870 0.5 1 1513 144 144 ARG CD C 43.362 0.5 1 1514 144 144 ARG CG C 26.673 0.5 1 1515 144 144 ARG N N 121.925 0.5 1 1516 144 144 ARG NE N 120.381 0.5 1 1517 145 145 ASP H H 8.289 0.05 1 1518 145 145 ASP HA H 4.322 0.05 1 1519 145 145 ASP HB2 H 2.123 0.05 2 1520 145 145 ASP HB3 H 2.449 0.05 2 1521 145 145 ASP C C 174.37 0.5 1 1522 145 145 ASP CA C 55.908 0.5 1 1523 145 145 ASP CB C 41.381 0.5 1 1524 145 145 ASP N N 120.233 0.5 1 1525 146 146 ARG H H 7.992 0.05 1 1526 146 146 ARG HA H 4.136 0.05 1 1527 146 146 ARG HB2 H 1.837 0.05 2 1528 146 146 ARG HB3 H 1.928 0.05 2 1529 146 146 ARG HD2 H 3.11 0.05 2 1530 146 146 ARG HD3 H 3.15 0.05 2 1531 146 146 ARG HE H 7.219 0.05 1 1532 146 146 ARG HG2 H 1.551 0.05 2 1533 146 146 ARG HG3 H 1.641 0.05 2 1534 146 146 ARG C C 174.41 0.5 1 1535 146 146 ARG CA C 57.275 0.5 1 1536 146 146 ARG CB C 30.284 0.5 1 1537 146 146 ARG CD C 43.33 0.5 1 1538 146 146 ARG CG C 27.131 0.5 1 1539 146 146 ARG N N 119.402 0.5 1 1540 147 147 LEU H H 7.924 0.05 1 1541 147 147 LEU HA H 4.206 0.05 1 1542 147 147 LEU HB2 H 1.715 0.05 2 1543 147 147 LEU HB3 H 1.533 0.05 2 1544 147 147 LEU HD1 H 0.899 0.05 2 1545 147 147 LEU HD2 H 0.842 0.05 2 1546 147 147 LEU HG H 1.631 0.05 1 1547 147 147 LEU C C 175.18 0.5 1 1548 147 147 LEU CA C 56.070 0.5 1 1549 147 147 LEU CB C 42.139 0.5 1 1550 147 147 LEU CD1 C 24.98 0.5 2 1551 147 147 LEU CD2 C 23.285 0.5 2 1552 147 147 LEU CG C 26.720 0.5 1 1553 147 147 LEU N N 120.570 0.5 1 1554 148 148 GLU H H 8.139 0.05 1 1555 148 148 GLU HA H 4.133 0.05 1 1556 148 148 GLU HB2 H 1.856 0.05 2 1557 148 148 GLU HB3 H 1.857 0.05 2 1558 148 148 GLU HG2 H 2.111 0.05 2 1559 148 148 GLU HG3 H 2.212 0.05 2 1560 148 148 GLU C C 173.81 0.5 1 1561 148 148 GLU CA C 56.917 0.5 1 1562 148 148 GLU CB C 30.054 0.5 1 1563 148 148 GLU CG C 36.116 0.5 1 1564 148 148 GLU N N 119.451 0.5 1 1565 149 149 HIS H H 8.146 0.05 1 1566 149 149 HIS HA H 4.60 0.05 1 1567 149 149 HIS HB2 H 3.05 0.05 2 1568 149 149 HIS HB3 H 3.18 0.05 2 1569 149 149 HIS C C 171.13 0.5 1 1570 149 149 HIS CA C 56.105 0.5 1 1571 149 149 HIS CB C 30.44 0.5 1 1572 149 149 HIS N N 118.437 0.5 1 1573 150 150 HIS H H 8.199 0.05 1 1574 150 150 HIS CA C 57.468 0.5 1 1575 150 150 HIS CB C 30.134 0.5 1 1576 150 150 HIS N N 125.370 0.5 1 stop_ save_