data_19042 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Complete 1H, 13C, and 15N Chemical Shift Assignments for Burkholderia pseudomallei Frataxin like protein ; _BMRB_accession_number 19042 _BMRB_flat_file_name bmr19042.str _Entry_type original _Submission_date 2013-02-19 _Accession_date 2013-02-19 _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 Gaudesi Davide . . 2 Musco Giovanna . . 3 Quilici Giacomo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 700 "13C chemical shifts" 365 "15N chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-05 update BMRB 'update entry citation' 2013-08-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C, and 15N backbone and side chain NMR resonance assignments of BPSL1050 from Burkholderia pseudomallei.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23616103 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gaudesi Davide . . 2 Quilici Giacomo . . 3 Musco Giovanna . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 8 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 181 _Page_last 184 _Year 2014 _Details . loop_ _Keyword 'Burkolderia pseudomallei' Melioidosis 'NMR resonance assignment' 'Unknown function' Vaccine stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Frataxin like monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Frataxin like monomer' $Frataxin_like 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_Frataxin_like _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Frataxin_like _Molecular_mass 12240 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; GAMGMSPDTARRFDTEFAPR IARAIADLLNHRAHTDVVGY GGHGHPTQVRIVAPHAEHVR GYAHPLNLALTWNTDEIERL MEADGAARFERYLAALPRKL AAWENARGVDFGSRTQADAL VLLGGLDFEA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 MET 6 SER 7 PRO 8 ASP 9 THR 10 ALA 11 ARG 12 ARG 13 PHE 14 ASP 15 THR 16 GLU 17 PHE 18 ALA 19 PRO 20 ARG 21 ILE 22 ALA 23 ARG 24 ALA 25 ILE 26 ALA 27 ASP 28 LEU 29 LEU 30 ASN 31 HIS 32 ARG 33 ALA 34 HIS 35 THR 36 ASP 37 VAL 38 VAL 39 GLY 40 TYR 41 GLY 42 GLY 43 HIS 44 GLY 45 HIS 46 PRO 47 THR 48 GLN 49 VAL 50 ARG 51 ILE 52 VAL 53 ALA 54 PRO 55 HIS 56 ALA 57 GLU 58 HIS 59 VAL 60 ARG 61 GLY 62 TYR 63 ALA 64 HIS 65 PRO 66 LEU 67 ASN 68 LEU 69 ALA 70 LEU 71 THR 72 TRP 73 ASN 74 THR 75 ASP 76 GLU 77 ILE 78 GLU 79 ARG 80 LEU 81 MET 82 GLU 83 ALA 84 ASP 85 GLY 86 ALA 87 ALA 88 ARG 89 PHE 90 GLU 91 ARG 92 TYR 93 LEU 94 ALA 95 ALA 96 LEU 97 PRO 98 ARG 99 LYS 100 LEU 101 ALA 102 ALA 103 TRP 104 GLU 105 ASN 106 ALA 107 ARG 108 GLY 109 VAL 110 ASP 111 PHE 112 GLY 113 SER 114 ARG 115 THR 116 GLN 117 ALA 118 ASP 119 ALA 120 LEU 121 VAL 122 LEU 123 LEU 124 GLY 125 GLY 126 LEU 127 ASP 128 PHE 129 GLU 130 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-23 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 2MPE "Solution Nmr Structure For B. Pseudomallei Bpsl1050" 100.00 130 100.00 100.00 2.56e-87 EMBL CAH35046 "hypothetical protein BPSL1050 [Burkholderia pseudomallei K96243]" 96.92 126 100.00 100.00 2.21e-84 EMBL CDU27687 "hypothetical protein BP3921G_10170 [Burkholderia pseudomallei]" 96.92 126 99.21 100.00 1.63e-83 EMBL CFB50711 "Uncharacterised protein [Burkholderia pseudomallei]" 96.92 126 98.41 99.21 1.31e-82 EMBL CFD85665 "Uncharacterised protein [Burkholderia pseudomallei]" 96.92 126 98.41 99.21 1.31e-82 EMBL CFD91967 "Uncharacterised protein [Burkholderia pseudomallei]" 96.92 126 97.62 98.41 1.11e-81 GB AAU48433 "hypothetical protein BMA3016 [Burkholderia mallei ATCC 23344]" 96.92 126 99.21 100.00 1.63e-83 GB ABA47781 "hypothetical protein BURPS1710b_1270 [Burkholderia pseudomallei 1710b]" 96.92 126 99.21 100.00 1.63e-83 GB ABM50277 "hypothetical protein BMASAVP1_A0971 [Burkholderia mallei SAVP1]" 96.92 126 99.21 100.00 1.63e-83 GB ABN00967 "hypothetical protein BMA10229_A3039 [Burkholderia mallei NCTC 10229]" 96.92 126 99.21 100.00 1.63e-83 GB ABN84691 "conserved hypothetical protein [Burkholderia pseudomallei 668]" 96.92 126 99.21 100.00 1.63e-83 REF WP_004192184 "MULTISPECIES: hypothetical protein [Burkholderia]" 96.92 126 99.21 100.00 1.63e-83 REF WP_004534344 "hypothetical protein [Burkholderia pseudomallei]" 96.92 126 98.41 99.21 1.31e-82 REF WP_004550752 "hypothetical protein [Burkholderia pseudomallei]" 96.92 126 100.00 100.00 2.21e-84 REF WP_004555425 "hypothetical protein [Burkholderia pseudomallei]" 96.92 126 98.41 99.21 5.58e-83 REF WP_009919325 "hypothetical protein [Burkholderia pseudomallei]" 96.92 126 98.41 99.21 3.27e-82 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 $Frataxin_like 'Burkholderia pseudomallei' 28450 Bacteria . Burkholderia pseudomallei BPSL1050 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 $Frataxin_like 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pETM-11 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_not_labeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Frataxin_like 0.6 mM '[U-100% 1H]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ save_15N_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Frataxin_like 0.7 mM '[U-99% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ save_15N_13C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Frataxin_like 0.7 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ save_15N_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Frataxin_like 0.7 mM '[U-99% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ save_15N_13C_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Frataxin_like 0.7 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ save_not_labeled_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Frataxin_like 0.6 mM '[U-100% 1H]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' collection 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $not_labeled save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $not_labeled save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $not_labeled_D2O save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $not_labeled_D2O save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_H2O save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_D2O save_ save_2D_1H-13C_HSQC_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $15N_13C_D2O save_ save_2D_1H-13C_HSQC_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $15N_13C_D2O save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $15N_13C save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $15N_13C save_ save_3D_HNCA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $15N_13C save_ save_3D_H(CCO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $15N_13C save_ save_3D_HNCO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $15N_H2O save_ save_3D_HNHA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $15N_H2O save_ save_3D_C(CO)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $15N_13C_D2O save_ save_3D_1H-15N_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N_13C save_ save_3D_1H-13C_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $15N_13C_D2O save_ save_hbCBcgcdHD_18 _Saveframe_category NMR_applied_experiment _Experiment_name hbCBcgcdHD _Sample_label $15N_13C_D2O save_ save_3D_HCCH-TOCSY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $15N_13C_D2O save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 150 . mM pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D H(CCO)NH' '3D HNCO' '3D HNHA' '3D C(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' hbCBcgcdHD '3D HCCH-TOCSY' stop_ loop_ _Sample_label $not_labeled $not_labeled_D2O $15N_H2O $15N_D2O $15N_13C_D2O $15N_13C stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Frataxin like monomer' _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 ALA HA H 4.315 0.002 1 2 2 2 ALA HB H 1.367 0.002 1 3 2 2 ALA C C 177.938 0.000 1 4 2 2 ALA CA C 52.875 0.025 1 5 2 2 ALA CB C 19.281 0.061 1 6 3 3 MET H H 8.545 0.007 1 7 3 3 MET HA H 4.491 0.010 1 8 3 3 MET HB2 H 2.015 0.026 2 9 3 3 MET HB3 H 2.005 0.021 2 10 3 3 MET HG2 H 2.518 0.022 2 11 3 3 MET HG3 H 2.559 0.023 2 12 3 3 MET C C 176.576 0.000 1 13 3 3 MET CA C 55.204 0.042 1 14 3 3 MET CB C 32.715 0.046 1 15 3 3 MET N N 119.579 0.017 1 16 4 4 GLY H H 8.239 0.016 1 17 4 4 GLY HA2 H 4.069 0.008 2 18 4 4 GLY HA3 H 4.071 0.006 2 19 4 4 GLY C C 173.073 0.000 1 20 4 4 GLY CA C 44.746 0.067 1 21 4 4 GLY N N 110.277 0.064 1 22 5 5 MET H H 8.129 0.016 1 23 5 5 MET HA H 4.447 0.032 1 24 5 5 MET HB2 H 1.863 0.008 2 25 5 5 MET HB3 H 1.865 0.009 2 26 5 5 MET HG2 H 2.210 0.005 2 27 5 5 MET HG3 H 2.204 0.009 2 28 5 5 MET C C 175.692 0.000 1 29 5 5 MET CA C 55.053 0.068 1 30 5 5 MET CB C 34.745 0.053 1 31 5 5 MET N N 120.405 0.017 1 32 6 6 SER H H 9.097 0.004 1 33 6 6 SER HA H 4.745 0.037 1 34 6 6 SER HB2 H 4.048 0.007 2 35 6 6 SER HB3 H 4.265 0.010 2 36 6 6 SER CA C 56.490 0.058 1 37 6 6 SER CB C 62.837 0.133 1 38 6 6 SER N N 122.463 0.042 1 39 7 7 PRO HA H 4.261 0.010 1 40 7 7 PRO HB2 H 2.038 0.007 2 41 7 7 PRO HB3 H 2.463 0.008 2 42 7 7 PRO HG2 H 2.209 0.012 2 43 7 7 PRO HG3 H 2.207 0.011 2 44 7 7 PRO HD2 H 4.009 0.015 2 45 7 7 PRO HD3 H 4.008 0.013 2 46 7 7 PRO C C 179.406 0.000 1 47 7 7 PRO CA C 65.396 0.048 1 48 7 7 PRO CB C 31.972 0.077 1 49 8 8 ASP H H 8.282 0.005 1 50 8 8 ASP HA H 4.462 0.006 1 51 8 8 ASP HB2 H 2.625 0.015 2 52 8 8 ASP HB3 H 3.110 0.006 2 53 8 8 ASP C C 178.221 0.000 1 54 8 8 ASP CA C 57.225 0.053 1 55 8 8 ASP CB C 40.812 0.033 1 56 8 8 ASP N N 117.774 0.049 1 57 9 9 THR H H 7.549 0.010 1 58 9 9 THR HA H 3.915 0.020 1 59 9 9 THR HB H 4.214 0.014 1 60 9 9 THR HG1 H 1.831 0.008 1 61 9 9 THR HG2 H 1.147 0.008 1 62 9 9 THR C C 175.557 0.000 1 63 9 9 THR CA C 66.236 0.052 1 64 9 9 THR CB C 68.097 0.013 1 65 9 9 THR N N 120.231 0.031 1 66 10 10 ALA H H 7.976 0.008 1 67 10 10 ALA HA H 3.838 0.014 1 68 10 10 ALA HB H 0.996 0.009 1 69 10 10 ALA C C 178.773 0.000 1 70 10 10 ALA CA C 55.549 0.045 1 71 10 10 ALA CB C 18.147 0.012 1 72 10 10 ALA N N 124.148 0.036 1 73 11 11 ARG H H 8.002 0.003 1 74 11 11 ARG HA H 4.201 0.005 1 75 11 11 ARG HB2 H 1.798 0.016 2 76 11 11 ARG HB3 H 2.006 0.006 2 77 11 11 ARG HG2 H 1.608 0.014 2 78 11 11 ARG HG3 H 1.608 0.014 2 79 11 11 ARG HD2 H 3.286 0.017 2 80 11 11 ARG HD3 H 3.292 0.015 2 81 11 11 ARG C C 180.497 0.000 1 82 11 11 ARG CA C 59.353 0.044 1 83 11 11 ARG CB C 29.869 0.051 1 84 11 11 ARG N N 117.384 0.062 1 85 12 12 ARG H H 8.203 0.011 1 86 12 12 ARG HA H 3.994 0.012 1 87 12 12 ARG HB2 H 1.926 0.011 2 88 12 12 ARG HB3 H 2.050 0.016 2 89 12 12 ARG HG2 H 1.552 0.014 2 90 12 12 ARG HG3 H 1.552 0.014 2 91 12 12 ARG HD2 H 3.273 0.010 2 92 12 12 ARG HD3 H 3.274 0.011 2 93 12 12 ARG C C 179.570 0.000 1 94 12 12 ARG CA C 60.790 0.050 1 95 12 12 ARG CB C 30.282 0.067 1 96 12 12 ARG N N 121.124 0.018 1 97 13 13 PHE H H 9.046 0.015 1 98 13 13 PHE HA H 4.328 0.011 1 99 13 13 PHE HB2 H 2.843 0.005 2 100 13 13 PHE HB3 H 3.270 0.006 2 101 13 13 PHE HD1 H 7.036 0.010 3 102 13 13 PHE HD2 H 7.036 0.010 3 103 13 13 PHE HE1 H 7.021 0.011 3 104 13 13 PHE HE2 H 7.021 0.011 3 105 13 13 PHE HZ H 6.481 0.008 1 106 13 13 PHE C C 177.566 0.000 1 107 13 13 PHE CA C 63.615 0.043 1 108 13 13 PHE CB C 38.743 0.065 1 109 13 13 PHE N N 122.809 0.042 1 110 14 14 ASP H H 8.820 0.006 1 111 14 14 ASP HA H 4.288 0.010 1 112 14 14 ASP HB2 H 2.915 0.017 2 113 14 14 ASP HB3 H 2.543 0.004 2 114 14 14 ASP C C 177.487 0.000 1 115 14 14 ASP CA C 58.112 0.069 1 116 14 14 ASP CB C 40.886 0.016 1 117 14 14 ASP N N 119.890 0.022 1 118 15 15 THR H H 7.825 0.007 1 119 15 15 THR HA H 4.388 0.011 1 120 15 15 THR HB H 4.199 0.006 1 121 15 15 THR HG2 H 1.310 0.005 1 122 15 15 THR C C 175.940 0.000 1 123 15 15 THR CA C 63.328 0.105 1 124 15 15 THR CB C 70.950 0.051 1 125 15 15 THR N N 106.555 0.031 1 126 16 16 GLU H H 8.509 0.006 1 127 16 16 GLU HA H 4.336 0.012 1 128 16 16 GLU HB2 H 1.807 0.011 2 129 16 16 GLU HB3 H 1.518 0.012 2 130 16 16 GLU HG2 H 2.096 0.012 2 131 16 16 GLU HG3 H 1.809 0.009 2 132 16 16 GLU C C 176.769 0.000 1 133 16 16 GLU CA C 57.092 0.071 1 134 16 16 GLU CB C 31.143 0.127 1 135 16 16 GLU N N 120.763 0.026 1 136 17 17 PHE H H 6.927 0.005 1 137 17 17 PHE HA H 4.151 0.010 1 138 17 17 PHE HB2 H 2.498 0.009 2 139 17 17 PHE HB3 H 2.030 0.008 2 140 17 17 PHE HD1 H 5.791 0.015 3 141 17 17 PHE HD2 H 5.791 0.015 3 142 17 17 PHE HE1 H 6.755 0.013 3 143 17 17 PHE HE2 H 6.755 0.013 3 144 17 17 PHE HZ H 7.023 0.010 1 145 17 17 PHE C C 176.349 0.000 1 146 17 17 PHE CA C 59.882 0.029 1 147 17 17 PHE CB C 41.195 0.075 1 148 17 17 PHE N N 116.452 0.021 1 149 18 18 ALA H H 8.779 0.004 1 150 18 18 ALA HA H 3.650 0.010 1 151 18 18 ALA HB H 0.974 0.011 1 152 18 18 ALA CA C 56.998 0.085 1 153 18 18 ALA CB C 15.617 0.050 1 154 18 18 ALA N N 123.967 0.032 1 155 19 19 PRO HA H 4.162 0.016 1 156 19 19 PRO HB2 H 1.737 0.048 2 157 19 19 PRO HB3 H 2.392 0.043 2 158 19 19 PRO HG2 H 1.846 0.011 2 159 19 19 PRO HG3 H 2.029 0.008 2 160 19 19 PRO C C 179.404 0.000 1 161 19 19 PRO CA C 66.077 0.065 1 162 19 19 PRO CB C 31.041 0.151 1 163 20 20 ARG H H 7.059 0.005 1 164 20 20 ARG HA H 4.116 0.008 1 165 20 20 ARG HB2 H 1.953 0.015 2 166 20 20 ARG HB3 H 1.954 0.015 2 167 20 20 ARG HG2 H 1.707 0.018 2 168 20 20 ARG HG3 H 1.709 0.018 2 169 20 20 ARG HD2 H 3.298 0.015 2 170 20 20 ARG HD3 H 3.294 0.015 2 171 20 20 ARG C C 176.771 0.000 1 172 20 20 ARG CA C 59.712 0.016 1 173 20 20 ARG CB C 30.731 0.002 1 174 20 20 ARG N N 115.113 0.059 1 175 21 21 ILE H H 7.877 0.004 1 176 21 21 ILE HA H 3.645 0.015 1 177 21 21 ILE HB H 2.207 0.010 1 178 21 21 ILE HG12 H 1.101 0.010 2 179 21 21 ILE HG13 H 1.102 0.010 2 180 21 21 ILE HG2 H 1.349 0.012 1 181 21 21 ILE HD1 H 0.732 0.018 1 182 21 21 ILE C C 177.399 0.000 1 183 21 21 ILE CA C 65.982 0.059 1 184 21 21 ILE CB C 38.689 0.068 1 185 21 21 ILE N N 122.111 0.031 1 186 22 22 ALA H H 8.231 0.004 1 187 22 22 ALA HA H 3.795 0.004 1 188 22 22 ALA HB H 1.424 0.011 1 189 22 22 ALA C C 181.078 0.000 1 190 22 22 ALA CA C 56.225 0.041 1 191 22 22 ALA CB C 17.523 0.049 1 192 22 22 ALA N N 120.862 0.034 1 193 23 23 ARG H H 8.375 0.004 1 194 23 23 ARG HA H 4.105 0.006 1 195 23 23 ARG HB2 H 1.940 0.012 2 196 23 23 ARG HB3 H 1.939 0.012 2 197 23 23 ARG HG2 H 1.688 0.017 2 198 23 23 ARG HG3 H 1.674 0.002 2 199 23 23 ARG HD2 H 3.236 0.005 2 200 23 23 ARG HD3 H 3.236 0.004 2 201 23 23 ARG C C 177.643 0.000 1 202 23 23 ARG CA C 59.233 0.134 1 203 23 23 ARG CB C 30.412 0.078 1 204 23 23 ARG N N 120.658 0.040 1 205 24 24 ALA H H 7.881 0.004 1 206 24 24 ALA HA H 4.246 0.012 1 207 24 24 ALA HB H 1.509 0.017 1 208 24 24 ALA C C 181.290 0.000 1 209 24 24 ALA CA C 54.970 0.072 1 210 24 24 ALA CB C 18.902 0.020 1 211 24 24 ALA N N 122.165 0.021 1 212 25 25 ILE H H 8.300 0.005 1 213 25 25 ILE HA H 3.519 0.012 1 214 25 25 ILE HB H 1.801 0.010 1 215 25 25 ILE HG12 H 2.201 0.018 2 216 25 25 ILE HG13 H 2.205 0.016 2 217 25 25 ILE HG2 H 0.770 0.015 1 218 25 25 ILE HD1 H 0.977 0.009 1 219 25 25 ILE C C 179.972 0.000 1 220 25 25 ILE CA C 66.205 0.059 1 221 25 25 ILE CB C 37.996 0.049 1 222 25 25 ILE N N 118.117 0.015 1 223 26 26 ALA H H 7.881 0.006 1 224 26 26 ALA HA H 3.668 0.011 1 225 26 26 ALA HB H 1.505 0.015 1 226 26 26 ALA C C 180.130 0.000 1 227 26 26 ALA CA C 56.154 0.050 1 228 26 26 ALA CB C 17.902 0.077 1 229 26 26 ALA N N 122.137 0.039 1 230 27 27 ASP H H 8.153 0.006 1 231 27 27 ASP HA H 4.163 0.021 1 232 27 27 ASP HB2 H 2.730 0.029 2 233 27 27 ASP HB3 H 2.818 0.024 2 234 27 27 ASP C C 180.529 0.000 1 235 27 27 ASP CA C 57.546 0.090 1 236 27 27 ASP CB C 40.436 0.044 1 237 27 27 ASP N N 118.074 0.163 1 238 28 28 LEU H H 7.923 0.010 1 239 28 28 LEU HA H 4.100 0.010 1 240 28 28 LEU HB2 H 1.868 0.007 2 241 28 28 LEU HB3 H 1.400 0.014 2 242 28 28 LEU HG H 1.877 0.010 1 243 28 28 LEU HD1 H 0.712 0.014 2 244 28 28 LEU HD2 H 0.862 0.006 2 245 28 28 LEU C C 178.584 0.000 1 246 28 28 LEU CA C 57.559 0.041 1 247 28 28 LEU CB C 41.467 0.115 1 248 28 28 LEU N N 123.422 0.036 1 249 29 29 LEU H H 7.606 0.005 1 250 29 29 LEU HA H 4.438 0.009 1 251 29 29 LEU HB2 H 1.669 0.036 2 252 29 29 LEU HB3 H 1.623 0.052 2 253 29 29 LEU HG H 1.721 0.008 1 254 29 29 LEU HD1 H 0.610 0.019 2 255 29 29 LEU HD2 H 0.606 0.021 2 256 29 29 LEU C C 177.139 0.000 1 257 29 29 LEU CA C 53.852 0.126 1 258 29 29 LEU CB C 40.399 0.055 1 259 29 29 LEU N N 117.384 0.029 1 260 30 30 ASN H H 8.230 0.005 1 261 30 30 ASN HA H 4.446 0.003 1 262 30 30 ASN HB2 H 3.110 0.008 2 263 30 30 ASN HB3 H 2.731 0.006 2 264 30 30 ASN HD21 H 7.531 0.015 1 265 30 30 ASN HD22 H 6.916 0.002 1 266 30 30 ASN C C 174.139 0.000 1 267 30 30 ASN CA C 54.468 0.082 1 268 30 30 ASN CB C 37.354 0.047 1 269 30 30 ASN N N 119.659 0.090 1 270 31 31 HIS H H 8.710 0.005 1 271 31 31 HIS HA H 3.965 0.003 1 272 31 31 HIS HB2 H 3.488 0.008 2 273 31 31 HIS HB3 H 3.300 0.006 2 274 31 31 HIS HD2 H 7.140 0.013 1 275 31 31 HIS HE1 H 8.138 0.021 1 276 31 31 HIS C C 175.427 0.000 1 277 31 31 HIS CA C 58.935 0.073 1 278 31 31 HIS CB C 27.226 0.031 1 279 31 31 HIS N N 108.077 0.070 1 280 32 32 ARG H H 7.681 0.005 1 281 32 32 ARG HA H 4.443 0.005 1 282 32 32 ARG HB2 H 1.860 0.010 2 283 32 32 ARG HB3 H 2.130 0.005 2 284 32 32 ARG HG2 H 1.731 0.017 2 285 32 32 ARG HG3 H 1.881 0.014 2 286 32 32 ARG HD2 H 3.300 0.013 2 287 32 32 ARG HD3 H 3.301 0.013 2 288 32 32 ARG C C 174.918 0.000 1 289 32 32 ARG CA C 56.115 0.077 1 290 32 32 ARG CB C 29.873 0.069 1 291 32 32 ARG N N 117.004 0.044 1 292 33 33 ALA H H 7.450 0.007 1 293 33 33 ALA HA H 4.629 0.006 1 294 33 33 ALA HB H 1.144 0.015 1 295 33 33 ALA C C 174.924 0.000 1 296 33 33 ALA CA C 50.549 0.123 1 297 33 33 ALA CB C 22.667 0.074 1 298 33 33 ALA N N 117.400 0.034 1 299 34 34 HIS H H 8.951 0.007 1 300 34 34 HIS HA H 4.909 0.015 1 301 34 34 HIS HB2 H 3.118 0.017 2 302 34 34 HIS HB3 H 3.157 0.012 2 303 34 34 HIS HD2 H 6.879 0.015 1 304 34 34 HIS HE1 H 7.947 0.028 1 305 34 34 HIS C C 175.186 0.000 1 306 34 34 HIS CA C 55.495 0.059 1 307 34 34 HIS CB C 31.758 0.064 1 308 34 34 HIS N N 121.617 0.034 1 309 35 35 THR H H 8.256 0.006 1 310 35 35 THR HA H 5.821 0.006 1 311 35 35 THR HB H 4.129 0.008 1 312 35 35 THR HG2 H 1.143 0.017 1 313 35 35 THR C C 172.891 0.000 1 314 35 35 THR CA C 57.649 0.036 1 315 35 35 THR CB C 71.728 0.035 1 316 35 35 THR N N 116.043 0.038 1 317 36 36 ASP H H 8.412 0.005 1 318 36 36 ASP HA H 4.640 0.009 1 319 36 36 ASP HB2 H 2.733 0.017 2 320 36 36 ASP HB3 H 2.758 0.015 2 321 36 36 ASP C C 173.349 0.000 1 322 36 36 ASP CA C 52.828 0.039 1 323 36 36 ASP CB C 43.316 0.034 1 324 36 36 ASP N N 118.713 0.032 1 325 37 37 VAL H H 8.154 0.002 1 326 37 37 VAL HA H 5.053 0.004 1 327 37 37 VAL HB H 1.955 0.013 1 328 37 37 VAL HG1 H 0.795 0.012 2 329 37 37 VAL HG2 H 0.790 0.010 2 330 37 37 VAL C C 176.445 0.000 1 331 37 37 VAL CA C 60.855 0.040 1 332 37 37 VAL CB C 34.867 0.059 1 333 37 37 VAL N N 118.616 0.024 1 334 38 38 VAL H H 9.483 0.005 1 335 38 38 VAL HA H 4.145 0.012 1 336 38 38 VAL HB H 2.001 0.017 1 337 38 38 VAL HG1 H 0.834 0.016 2 338 38 38 VAL HG2 H 1.026 0.009 2 339 38 38 VAL C C 175.644 0.000 1 340 38 38 VAL CA C 61.992 0.108 1 341 38 38 VAL CB C 32.553 0.071 1 342 38 38 VAL N N 132.034 0.020 1 343 39 39 GLY H H 8.540 0.007 1 344 39 39 GLY HA2 H 3.771 0.013 2 345 39 39 GLY HA3 H 4.100 0.019 2 346 39 39 GLY C C 173.262 0.000 1 347 39 39 GLY CA C 44.798 0.113 1 348 39 39 GLY N N 112.531 0.054 1 349 40 40 TYR H H 10.442 0.005 1 350 40 40 TYR HA H 4.376 0.008 1 351 40 40 TYR HB2 H 2.825 0.011 2 352 40 40 TYR HB3 H 3.540 0.028 2 353 40 40 TYR HD1 H 7.315 0.005 3 354 40 40 TYR HD2 H 7.315 0.005 3 355 40 40 TYR HE1 H 6.841 0.005 3 356 40 40 TYR HE2 H 6.841 0.005 3 357 40 40 TYR C C 177.818 0.000 1 358 40 40 TYR CA C 60.221 0.035 1 359 40 40 TYR CB C 39.100 0.055 1 360 40 40 TYR N N 126.686 0.035 1 361 41 41 GLY H H 8.777 0.012 1 362 41 41 GLY HA2 H 4.492 0.004 2 363 41 41 GLY HA3 H 3.410 0.007 2 364 41 41 GLY CA C 45.318 0.053 1 365 41 41 GLY N N 116.243 0.058 1 366 42 42 GLY HA2 H 4.401 0.006 2 367 42 42 GLY HA3 H 3.467 0.011 2 368 42 42 GLY CA C 43.262 0.074 1 369 43 43 HIS H H 8.585 0.004 1 370 43 43 HIS HA H 4.400 0.004 1 371 43 43 HIS HB2 H 3.046 0.019 2 372 43 43 HIS HB3 H 3.046 0.019 2 373 43 43 HIS HD2 H 7.047 0.003 1 374 43 43 HIS HE1 H 7.847 0.014 1 375 43 43 HIS CA C 58.799 0.023 1 376 43 43 HIS CB C 30.261 0.024 1 377 43 43 HIS N N 119.023 0.039 1 378 44 44 GLY HA2 H 3.802 0.005 2 379 44 44 GLY HA3 H 3.492 0.006 2 380 44 44 GLY CA C 44.537 0.060 1 381 45 45 HIS H H 8.265 0.006 1 382 45 45 HIS HA H 4.925 0.006 1 383 45 45 HIS HB2 H 2.426 0.010 2 384 45 45 HIS HB3 H 2.999 0.007 2 385 45 45 HIS HD2 H 6.757 0.011 1 386 45 45 HIS HE1 H 8.072 0.016 1 387 45 45 HIS CA C 53.303 0.044 1 388 45 45 HIS CB C 29.427 0.065 1 389 45 45 HIS N N 119.554 0.061 1 390 46 46 PRO HA H 4.808 0.029 1 391 46 46 PRO HB2 H 2.672 0.027 2 392 46 46 PRO HB3 H 2.300 0.009 2 393 46 46 PRO HG2 H 1.914 0.025 2 394 46 46 PRO HG3 H 2.008 0.010 2 395 46 46 PRO C C 177.429 0.000 1 396 46 46 PRO CA C 62.970 0.055 1 397 46 46 PRO CB C 32.653 0.078 1 398 47 47 THR H H 8.971 0.008 1 399 47 47 THR HA H 4.427 0.011 1 400 47 47 THR HB H 4.416 0.003 1 401 47 47 THR HG2 H 1.569 0.019 1 402 47 47 THR C C 174.640 0.000 1 403 47 47 THR CA C 65.636 0.140 1 404 47 47 THR CB C 69.763 0.021 1 405 47 47 THR N N 121.569 0.033 1 406 48 48 GLN H H 9.175 0.004 1 407 48 48 GLN HA H 5.827 0.017 1 408 48 48 GLN HB2 H 1.859 0.010 2 409 48 48 GLN HB3 H 1.851 0.005 2 410 48 48 GLN HG2 H 2.551 0.010 2 411 48 48 GLN HG3 H 2.548 0.010 2 412 48 48 GLN HE21 H 7.342 0.004 1 413 48 48 GLN HE22 H 6.573 0.003 1 414 48 48 GLN C C 177.282 0.000 1 415 48 48 GLN CA C 53.234 0.034 1 416 48 48 GLN CB C 33.123 0.072 1 417 48 48 GLN N N 123.175 0.021 1 418 49 49 VAL H H 9.074 0.005 1 419 49 49 VAL HA H 5.080 0.020 1 420 49 49 VAL HB H 2.365 0.025 1 421 49 49 VAL HG1 H 1.021 0.012 2 422 49 49 VAL HG2 H 1.325 0.017 2 423 49 49 VAL C C 175.332 0.000 1 424 49 49 VAL CA C 62.218 0.038 1 425 49 49 VAL CB C 33.462 0.000 1 426 49 49 VAL N N 122.847 0.029 1 427 50 50 ARG H H 8.968 0.005 1 428 50 50 ARG HA H 5.388 0.018 1 429 50 50 ARG HB2 H 2.065 0.007 2 430 50 50 ARG HB3 H 2.070 0.009 2 431 50 50 ARG HG2 H 1.664 0.019 2 432 50 50 ARG HG3 H 1.665 0.015 2 433 50 50 ARG HD2 H 3.175 0.019 1 434 50 50 ARG HD3 H 3.175 0.019 1 435 50 50 ARG HE H 8.208 0.004 1 436 50 50 ARG C C 175.772 0.000 1 437 50 50 ARG CA C 54.484 0.089 1 438 50 50 ARG CB C 32.569 0.043 1 439 50 50 ARG N N 127.147 0.020 1 440 50 50 ARG NE N 85.324 0.026 1 441 51 51 ILE H H 8.453 0.026 1 442 51 51 ILE HA H 4.731 0.011 1 443 51 51 ILE HB H 1.898 0.012 1 444 51 51 ILE HG12 H 1.455 0.006 2 445 51 51 ILE HG13 H 0.998 0.013 2 446 51 51 ILE HG2 H 0.731 0.010 1 447 51 51 ILE HD1 H 0.727 0.013 1 448 51 51 ILE C C 175.041 0.000 1 449 51 51 ILE CA C 60.798 0.067 1 450 51 51 ILE CB C 40.839 0.106 1 451 51 51 ILE N N 120.822 0.057 1 452 52 52 VAL H H 8.996 0.009 1 453 52 52 VAL HA H 4.947 0.007 1 454 52 52 VAL HB H 2.026 0.007 1 455 52 52 VAL HG1 H 1.003 0.011 2 456 52 52 VAL HG2 H 0.981 0.009 2 457 52 52 VAL C C 175.425 0.000 1 458 52 52 VAL CA C 60.106 0.026 1 459 52 52 VAL CB C 36.555 0.075 1 460 52 52 VAL N N 123.690 0.024 1 461 53 53 ALA H H 8.611 0.005 1 462 53 53 ALA HA H 5.035 0.019 1 463 53 53 ALA HB H 1.638 0.011 1 464 53 53 ALA CA C 49.541 0.047 1 465 53 53 ALA CB C 20.969 0.058 1 466 53 53 ALA N N 129.060 0.032 1 467 54 54 PRO HA H 4.538 0.009 1 468 54 54 PRO HB2 H 1.936 0.013 2 469 54 54 PRO HB3 H 2.298 0.002 2 470 54 54 PRO HG2 H 1.916 0.032 2 471 54 54 PRO HG3 H 2.009 0.012 2 472 54 54 PRO HD2 H 3.823 0.004 2 473 54 54 PRO HD3 H 3.822 0.005 2 474 54 54 PRO C C 176.678 0.000 1 475 54 54 PRO CA C 62.700 0.029 1 476 54 54 PRO CB C 32.223 0.080 1 477 55 55 HIS H H 8.344 0.013 1 478 55 55 HIS HA H 4.567 0.015 1 479 55 55 HIS HB2 H 3.130 0.014 2 480 55 55 HIS HB3 H 3.128 0.014 2 481 55 55 HIS HD2 H 7.081 0.007 1 482 55 55 HIS HE1 H 7.887 0.013 1 483 55 55 HIS C C 175.072 0.000 1 484 55 55 HIS CA C 56.839 0.026 1 485 55 55 HIS CB C 30.914 0.149 1 486 55 55 HIS N N 119.405 0.105 1 487 56 56 ALA H H 8.327 0.005 1 488 56 56 ALA HA H 4.410 0.006 1 489 56 56 ALA HB H 1.352 0.005 1 490 56 56 ALA C C 176.884 0.000 1 491 56 56 ALA CA C 51.893 0.066 1 492 56 56 ALA CB C 20.562 0.045 1 493 56 56 ALA N N 126.820 0.072 1 494 57 57 GLU H H 8.423 0.004 1 495 57 57 GLU HA H 4.207 0.005 1 496 57 57 GLU HB2 H 1.895 0.017 2 497 57 57 GLU HB3 H 1.928 0.020 2 498 57 57 GLU HG2 H 2.207 0.015 2 499 57 57 GLU HG3 H 2.227 0.017 2 500 57 57 GLU C C 176.231 0.000 1 501 57 57 GLU CA C 56.621 0.060 1 502 57 57 GLU CB C 30.197 0.067 1 503 57 57 GLU N N 120.897 0.021 1 504 58 58 HIS H H 8.362 0.014 1 505 58 58 HIS HA H 4.612 0.011 1 506 58 58 HIS HB2 H 3.123 0.010 2 507 58 58 HIS HB3 H 3.123 0.010 2 508 58 58 HIS HD2 H 6.991 0.009 1 509 58 58 HIS HE1 H 7.787 0.014 1 510 58 58 HIS C C 175.110 0.000 1 511 58 58 HIS CA C 56.280 0.075 1 512 58 58 HIS CB C 30.395 0.193 1 513 58 58 HIS N N 120.180 0.082 1 514 59 59 VAL H H 8.054 0.004 1 515 59 59 VAL HA H 4.132 0.005 1 516 59 59 VAL HB H 2.033 0.005 1 517 59 59 VAL HG1 H 0.844 0.013 2 518 59 59 VAL HG2 H 0.846 0.006 2 519 59 59 VAL C C 175.539 0.000 1 520 59 59 VAL CA C 62.176 0.104 1 521 59 59 VAL CB C 32.891 0.023 1 522 59 59 VAL N N 121.444 0.032 1 523 60 60 ARG H H 8.248 0.008 1 524 60 60 ARG HA H 4.375 0.008 1 525 60 60 ARG HB2 H 1.731 0.017 2 526 60 60 ARG HB3 H 1.776 0.029 2 527 60 60 ARG HG2 H 1.535 0.008 2 528 60 60 ARG HG3 H 1.525 0.029 2 529 60 60 ARG HD2 H 3.155 0.012 2 530 60 60 ARG HD3 H 3.152 0.010 2 531 60 60 ARG C C 175.552 0.000 1 532 60 60 ARG CA C 55.563 0.061 1 533 60 60 ARG CB C 30.927 0.140 1 534 60 60 ARG N N 123.489 0.031 1 535 61 61 GLY H H 8.183 0.004 1 536 61 61 GLY HA2 H 3.863 0.005 2 537 61 61 GLY HA3 H 3.673 0.012 2 538 61 61 GLY C C 174.421 0.000 1 539 61 61 GLY CA C 45.207 0.073 1 540 61 61 GLY N N 110.793 0.069 1 541 62 62 TYR H H 8.466 0.002 1 542 62 62 TYR HA H 4.558 0.012 1 543 62 62 TYR HB2 H 2.585 0.016 2 544 62 62 TYR HB3 H 3.055 0.012 2 545 62 62 TYR HD1 H 7.037 0.005 3 546 62 62 TYR HD2 H 7.037 0.005 3 547 62 62 TYR HE1 H 6.628 0.004 3 548 62 62 TYR HE2 H 6.628 0.004 3 549 62 62 TYR C C 175.749 0.000 1 550 62 62 TYR CA C 57.208 0.147 1 551 62 62 TYR CB C 39.200 0.057 1 552 62 62 TYR N N 122.183 0.031 1 553 63 63 ALA H H 8.301 0.004 1 554 63 63 ALA HA H 4.051 0.010 1 555 63 63 ALA HB H 1.218 0.020 1 556 63 63 ALA C C 177.333 0.000 1 557 63 63 ALA CA C 54.099 0.034 1 558 63 63 ALA CB C 20.185 0.033 1 559 63 63 ALA N N 120.132 0.032 1 560 64 64 HIS H H 8.095 0.003 1 561 64 64 HIS HA H 4.972 0.008 1 562 64 64 HIS HB2 H 3.284 0.007 2 563 64 64 HIS HB3 H 2.788 0.014 2 564 64 64 HIS HD2 H 6.823 0.017 1 565 64 64 HIS HE1 H 7.836 0.018 1 566 64 64 HIS CA C 53.795 0.028 1 567 64 64 HIS CB C 31.208 0.064 1 568 64 64 HIS N N 116.463 0.055 1 569 65 65 PRO HA H 4.712 0.010 1 570 65 65 PRO HB2 H 2.201 0.015 2 571 65 65 PRO HB3 H 2.203 0.015 2 572 65 65 PRO HG2 H 1.970 0.007 2 573 65 65 PRO HG3 H 1.980 0.011 2 574 65 65 PRO C C 176.164 0.000 1 575 65 65 PRO CA C 62.018 0.097 1 576 65 65 PRO CB C 32.223 0.068 1 577 66 66 LEU H H 6.906 0.008 1 578 66 66 LEU HA H 3.934 0.008 1 579 66 66 LEU HB2 H 1.440 0.020 2 580 66 66 LEU HB3 H 1.074 0.016 2 581 66 66 LEU HG H 1.360 0.016 1 582 66 66 LEU HD1 H 0.794 0.025 2 583 66 66 LEU HD2 H 0.686 0.018 2 584 66 66 LEU C C 176.382 0.000 1 585 66 66 LEU CA C 55.410 0.063 1 586 66 66 LEU CB C 43.030 0.076 1 587 66 66 LEU N N 119.248 0.028 1 588 67 67 ASN H H 9.012 0.008 1 589 67 67 ASN HA H 5.214 0.008 1 590 67 67 ASN HB2 H 2.867 0.010 2 591 67 67 ASN HB3 H 3.129 0.016 2 592 67 67 ASN HD21 H 7.533 0.003 1 593 67 67 ASN HD22 H 6.825 0.007 1 594 67 67 ASN C C 173.370 0.000 1 595 67 67 ASN CA C 53.667 0.051 1 596 67 67 ASN CB C 36.647 0.085 1 597 67 67 ASN N N 123.615 0.035 1 598 68 68 LEU H H 9.368 0.005 1 599 68 68 LEU HA H 5.599 0.006 1 600 68 68 LEU HB2 H 1.544 0.018 2 601 68 68 LEU HB3 H 1.532 0.008 2 602 68 68 LEU HG H 1.696 0.021 1 603 68 68 LEU HD1 H 0.951 0.012 2 604 68 68 LEU HD2 H 0.821 0.014 2 605 68 68 LEU C C 176.713 0.000 1 606 68 68 LEU CA C 54.307 0.040 1 607 68 68 LEU CB C 46.485 0.047 1 608 68 68 LEU N N 127.112 0.022 1 609 69 69 ALA H H 8.589 0.004 1 610 69 69 ALA HA H 5.099 0.006 1 611 69 69 ALA HB H 1.180 0.007 1 612 69 69 ALA C C 173.794 0.000 1 613 69 69 ALA CA C 51.421 0.073 1 614 69 69 ALA CB C 21.576 0.058 1 615 69 69 ALA N N 126.435 0.030 1 616 70 70 LEU H H 9.161 0.004 1 617 70 70 LEU HA H 4.856 0.009 1 618 70 70 LEU HB2 H 1.599 0.014 2 619 70 70 LEU HB3 H 0.800 0.023 2 620 70 70 LEU HG H 1.375 0.014 1 621 70 70 LEU HD1 H 0.432 0.008 2 622 70 70 LEU HD2 H 0.746 0.014 2 623 70 70 LEU C C 175.870 0.000 1 624 70 70 LEU CA C 53.978 0.033 1 625 70 70 LEU CB C 43.623 0.133 1 626 70 70 LEU N N 127.753 0.024 1 627 71 71 THR H H 8.028 0.004 1 628 71 71 THR HA H 4.846 0.011 1 629 71 71 THR HB H 4.275 0.005 1 630 71 71 THR HG2 H 1.171 0.010 1 631 71 71 THR C C 171.916 0.000 1 632 71 71 THR CA C 60.108 0.031 1 633 71 71 THR CB C 72.300 0.127 1 634 71 71 THR N N 110.440 0.032 1 635 72 72 TRP H H 10.020 0.008 1 636 72 72 TRP HA H 4.635 0.010 1 637 72 72 TRP HB2 H 2.595 0.015 2 638 72 72 TRP HB3 H 2.898 0.008 2 639 72 72 TRP HD1 H 5.061 0.011 1 640 72 72 TRP HE1 H 8.300 0.003 1 641 72 72 TRP HE3 H 8.004 0.010 1 642 72 72 TRP HZ2 H 7.692 0.012 1 643 72 72 TRP HZ3 H 6.963 0.016 1 644 72 72 TRP HH2 H 6.959 0.008 1 645 72 72 TRP C C 176.928 0.000 1 646 72 72 TRP CA C 58.282 0.111 1 647 72 72 TRP CB C 33.127 0.041 1 648 72 72 TRP N N 121.677 0.031 1 649 73 73 ASN H H 8.945 0.004 1 650 73 73 ASN HA H 4.620 0.015 1 651 73 73 ASN HB2 H 2.604 0.015 2 652 73 73 ASN HB3 H 2.576 0.010 2 653 73 73 ASN HD21 H 7.855 0.002 1 654 73 73 ASN HD22 H 7.213 0.005 1 655 73 73 ASN C C 176.658 0.000 1 656 73 73 ASN CA C 53.132 0.082 1 657 73 73 ASN CB C 39.617 0.047 1 658 73 73 ASN N N 122.374 0.046 1 659 74 74 THR H H 9.065 0.010 1 660 74 74 THR HA H 3.689 0.006 1 661 74 74 THR HB H 4.190 0.008 1 662 74 74 THR HG2 H 1.272 0.013 1 663 74 74 THR C C 174.955 0.000 1 664 74 74 THR CA C 66.872 0.100 1 665 74 74 THR CB C 68.966 0.050 1 666 74 74 THR N N 124.193 0.022 1 667 75 75 ASP H H 8.298 0.006 1 668 75 75 ASP HA H 4.357 0.005 1 669 75 75 ASP HB2 H 2.752 0.026 2 670 75 75 ASP HB3 H 2.713 0.014 2 671 75 75 ASP C C 179.372 0.000 1 672 75 75 ASP CA C 57.320 0.065 1 673 75 75 ASP CB C 39.698 0.050 1 674 75 75 ASP N N 120.877 0.026 1 675 76 76 GLU H H 7.650 0.009 1 676 76 76 GLU HA H 4.091 0.020 1 677 76 76 GLU HB2 H 2.490 0.012 2 678 76 76 GLU HB3 H 2.490 0.012 2 679 76 76 GLU HG2 H 2.412 0.018 2 680 76 76 GLU HG3 H 2.411 0.022 2 681 76 76 GLU C C 179.017 0.000 1 682 76 76 GLU CA C 58.430 0.135 1 683 76 76 GLU CB C 28.445 0.120 1 684 76 76 GLU N N 119.528 0.016 1 685 77 77 ILE H H 7.898 0.010 1 686 77 77 ILE HA H 3.157 0.010 1 687 77 77 ILE HB H 1.660 0.010 1 688 77 77 ILE HG13 H 1.536 0.016 2 689 77 77 ILE HG2 H 0.265 0.018 1 690 77 77 ILE HD1 H 0.378 0.013 1 691 77 77 ILE C C 178.024 0.000 1 692 77 77 ILE CA C 66.106 0.157 1 693 77 77 ILE CB C 37.972 0.049 1 694 77 77 ILE N N 122.852 0.059 1 695 78 78 GLU H H 8.119 0.007 1 696 78 78 GLU HA H 3.846 0.015 1 697 78 78 GLU HB2 H 2.076 0.015 2 698 78 78 GLU HB3 H 2.038 0.021 2 699 78 78 GLU HG2 H 2.231 0.016 2 700 78 78 GLU HG3 H 2.456 0.020 2 701 78 78 GLU C C 180.607 0.000 1 702 78 78 GLU CA C 59.822 0.088 1 703 78 78 GLU CB C 28.839 0.121 1 704 78 78 GLU N N 117.879 0.040 1 705 79 79 ARG H H 7.544 0.004 1 706 79 79 ARG HA H 4.085 0.013 1 707 79 79 ARG HB2 H 1.928 0.007 2 708 79 79 ARG HB3 H 1.928 0.008 2 709 79 79 ARG HG2 H 1.649 0.021 2 710 79 79 ARG HG3 H 1.650 0.024 2 711 79 79 ARG HD2 H 3.226 0.012 2 712 79 79 ARG HD3 H 3.224 0.013 2 713 79 79 ARG C C 179.398 0.000 1 714 79 79 ARG CA C 58.897 0.089 1 715 79 79 ARG CB C 30.323 0.116 1 716 79 79 ARG N N 119.003 0.027 1 717 80 80 LEU H H 7.447 0.010 1 718 80 80 LEU HA H 3.749 0.028 1 719 80 80 LEU HB2 H 1.336 0.035 2 720 80 80 LEU HB3 H 0.640 0.008 2 721 80 80 LEU HD1 H 0.039 0.022 2 722 80 80 LEU HD2 H 1.268 0.017 2 723 80 80 LEU C C 176.232 0.000 1 724 80 80 LEU CA C 56.534 0.050 1 725 80 80 LEU CB C 40.914 0.152 1 726 80 80 LEU N N 119.647 0.023 1 727 81 81 MET H H 7.271 0.005 1 728 81 81 MET HA H 4.462 0.009 1 729 81 81 MET HB2 H 2.162 0.023 2 730 81 81 MET HB3 H 2.161 0.023 2 731 81 81 MET HG2 H 2.537 0.023 2 732 81 81 MET HG3 H 3.101 0.008 2 733 81 81 MET C C 178.311 0.000 1 734 81 81 MET CA C 53.477 0.042 1 735 81 81 MET CB C 31.303 0.045 1 736 81 81 MET N N 111.357 0.036 1 737 82 82 GLU H H 7.086 0.004 1 738 82 82 GLU HA H 4.408 0.006 1 739 82 82 GLU HB2 H 2.358 0.009 2 740 82 82 GLU HB3 H 2.063 0.016 2 741 82 82 GLU HG2 H 2.479 0.006 2 742 82 82 GLU HG3 H 2.339 0.014 2 743 82 82 GLU C C 177.885 0.000 1 744 82 82 GLU CA C 55.561 0.069 1 745 82 82 GLU CB C 30.944 0.093 1 746 82 82 GLU N N 118.575 0.048 1 747 83 83 ALA H H 8.958 0.005 1 748 83 83 ALA HA H 4.171 0.013 1 749 83 83 ALA HB H 1.524 0.010 1 750 83 83 ALA C C 179.310 0.000 1 751 83 83 ALA CA C 55.890 0.071 1 752 83 83 ALA CB C 18.229 0.054 1 753 83 83 ALA N N 124.645 0.063 1 754 84 84 ASP H H 8.519 0.012 1 755 84 84 ASP HA H 4.817 0.005 1 756 84 84 ASP HB2 H 2.726 0.003 2 757 84 84 ASP HB3 H 2.940 0.011 2 758 84 84 ASP C C 177.207 0.000 1 759 84 84 ASP CA C 54.068 0.041 1 760 84 84 ASP CB C 39.860 0.085 1 761 84 84 ASP N N 116.525 0.041 1 762 85 85 GLY H H 8.342 0.017 1 763 85 85 GLY HA2 H 3.686 0.015 2 764 85 85 GLY HA3 H 4.372 0.009 2 765 85 85 GLY C C 175.603 0.000 1 766 85 85 GLY CA C 47.532 0.072 1 767 85 85 GLY N N 110.327 0.036 1 768 86 86 ALA H H 8.378 0.004 1 769 86 86 ALA HA H 4.280 0.004 1 770 86 86 ALA HB H 1.601 0.008 1 771 86 86 ALA C C 180.709 0.000 1 772 86 86 ALA CA C 55.883 0.224 1 773 86 86 ALA CB C 17.766 0.032 1 774 86 86 ALA N N 124.069 0.025 1 775 87 87 ALA H H 8.188 0.003 1 776 87 87 ALA HA H 4.238 0.019 1 777 87 87 ALA HB H 1.514 0.009 1 778 87 87 ALA C C 181.080 0.000 1 779 87 87 ALA CA C 54.882 0.051 1 780 87 87 ALA CB C 18.154 0.093 1 781 87 87 ALA N N 121.754 0.024 1 782 88 88 ARG H H 7.876 0.003 1 783 88 88 ARG HA H 3.956 0.008 1 784 88 88 ARG HB2 H 1.985 0.020 2 785 88 88 ARG HB3 H 1.988 0.020 2 786 88 88 ARG HG2 H 1.394 0.024 2 787 88 88 ARG HG3 H 1.414 0.032 2 788 88 88 ARG HD2 H 3.215 0.020 2 789 88 88 ARG HD3 H 3.215 0.020 2 790 88 88 ARG C C 179.714 0.000 1 791 88 88 ARG CA C 60.089 0.041 1 792 88 88 ARG CB C 29.798 0.121 1 793 88 88 ARG N N 120.293 0.035 1 794 89 89 PHE H H 9.113 0.021 1 795 89 89 PHE HA H 4.229 0.015 1 796 89 89 PHE HB2 H 3.388 0.014 2 797 89 89 PHE HB3 H 3.233 0.014 2 798 89 89 PHE HD1 H 7.095 0.012 3 799 89 89 PHE HD2 H 7.095 0.012 3 800 89 89 PHE HE1 H 7.147 0.009 3 801 89 89 PHE HE2 H 7.147 0.009 3 802 89 89 PHE HZ H 7.503 0.008 1 803 89 89 PHE C C 176.859 0.000 1 804 89 89 PHE CA C 61.895 0.048 1 805 89 89 PHE CB C 38.900 0.126 1 806 89 89 PHE N N 122.483 0.237 1 807 90 90 GLU H H 8.263 0.005 1 808 90 90 GLU HA H 3.910 0.005 1 809 90 90 GLU HB2 H 2.187 0.012 2 810 90 90 GLU HB3 H 2.184 0.010 2 811 90 90 GLU HG2 H 2.554 0.005 2 812 90 90 GLU HG3 H 2.554 0.005 2 813 90 90 GLU C C 180.539 0.000 1 814 90 90 GLU CA C 59.584 0.033 1 815 90 90 GLU CB C 28.836 0.126 1 816 90 90 GLU N N 118.548 0.017 1 817 91 91 ARG H H 7.780 0.003 1 818 91 91 ARG HA H 4.070 0.007 1 819 91 91 ARG HB2 H 1.821 0.008 2 820 91 91 ARG HB3 H 2.022 0.026 2 821 91 91 ARG HG2 H 1.563 0.022 2 822 91 91 ARG HG3 H 1.562 0.021 2 823 91 91 ARG HD2 H 3.286 0.045 2 824 91 91 ARG HD3 H 3.353 0.017 2 825 91 91 ARG C C 178.639 0.000 1 826 91 91 ARG CA C 59.636 0.027 1 827 91 91 ARG CB C 30.370 0.109 1 828 91 91 ARG N N 119.506 0.020 1 829 92 92 TYR H H 8.057 0.004 1 830 92 92 TYR HA H 3.943 0.014 1 831 92 92 TYR HB2 H 3.253 0.016 2 832 92 92 TYR HB3 H 3.319 0.038 2 833 92 92 TYR HD1 H 6.879 0.014 3 834 92 92 TYR HD2 H 6.879 0.014 3 835 92 92 TYR HE1 H 7.085 0.022 3 836 92 92 TYR HE2 H 7.085 0.022 3 837 92 92 TYR C C 177.490 0.000 1 838 92 92 TYR CA C 62.106 0.087 1 839 92 92 TYR CB C 37.788 0.127 1 840 92 92 TYR N N 123.217 0.029 1 841 93 93 LEU H H 8.116 0.008 1 842 93 93 LEU HA H 3.609 0.043 1 843 93 93 LEU HB2 H 1.753 0.007 2 844 93 93 LEU HB3 H 1.210 0.011 2 845 93 93 LEU HG H 0.695 0.012 1 846 93 93 LEU HD1 H 1.132 0.017 2 847 93 93 LEU HD2 H 1.126 0.017 2 848 93 93 LEU C C 180.757 0.000 1 849 93 93 LEU CA C 57.399 0.187 1 850 93 93 LEU CB C 41.293 0.104 1 851 93 93 LEU N N 117.088 0.053 1 852 94 94 ALA H H 7.374 0.028 1 853 94 94 ALA HA H 4.090 0.009 1 854 94 94 ALA HB H 1.471 0.005 1 855 94 94 ALA C C 178.061 0.000 1 856 94 94 ALA CA C 53.741 0.079 1 857 94 94 ALA CB C 18.135 0.062 1 858 94 94 ALA N N 119.558 0.154 1 859 95 95 ALA H H 7.463 0.008 1 860 95 95 ALA HA H 4.437 0.005 1 861 95 95 ALA HB H 1.478 0.011 1 862 95 95 ALA C C 178.065 0.000 1 863 95 95 ALA CA C 51.549 0.027 1 864 95 95 ALA CB C 19.635 0.048 1 865 95 95 ALA N N 119.924 0.041 1 866 96 96 LEU H H 7.205 0.008 1 867 96 96 LEU HA H 3.711 0.023 1 868 96 96 LEU HB2 H 1.859 0.020 2 869 96 96 LEU HB3 H 0.960 0.023 2 870 96 96 LEU HG H 0.922 0.042 1 871 96 96 LEU HD1 H 0.659 0.014 2 872 96 96 LEU HD2 H 1.645 0.027 2 873 96 96 LEU CA C 59.263 0.054 1 874 96 96 LEU CB C 40.679 0.099 1 875 96 96 LEU N N 121.517 0.017 1 876 97 97 PRO HA H 4.040 0.010 1 877 97 97 PRO HB2 H 2.340 0.008 2 878 97 97 PRO HB3 H 2.340 0.008 2 879 97 97 PRO HG2 H 1.812 0.012 2 880 97 97 PRO HG3 H 1.813 0.012 2 881 97 97 PRO C C 179.687 0.000 1 882 97 97 PRO CA C 67.229 0.093 1 883 97 97 PRO CB C 30.930 0.037 1 884 98 98 ARG H H 7.345 0.005 1 885 98 98 ARG HA H 4.087 0.008 1 886 98 98 ARG HB2 H 1.895 0.042 2 887 98 98 ARG HB3 H 1.972 0.023 2 888 98 98 ARG HG2 H 1.665 0.018 2 889 98 98 ARG HG3 H 1.665 0.017 2 890 98 98 ARG HD2 H 3.238 0.008 2 891 98 98 ARG HD3 H 3.242 0.011 2 892 98 98 ARG C C 179.476 0.000 1 893 98 98 ARG CA C 58.389 0.073 1 894 98 98 ARG CB C 29.980 0.158 1 895 98 98 ARG N N 115.813 0.047 1 896 99 99 LYS H H 7.554 0.004 1 897 99 99 LYS HA H 3.563 0.012 1 898 99 99 LYS HB2 H 1.368 0.042 2 899 99 99 LYS HB3 H 0.649 0.007 2 900 99 99 LYS C C 176.972 0.000 1 901 99 99 LYS CA C 57.102 0.120 1 902 99 99 LYS CB C 29.770 0.029 1 903 99 99 LYS N N 121.947 0.042 1 904 100 100 LEU H H 8.004 0.003 1 905 100 100 LEU HA H 3.717 0.008 1 906 100 100 LEU HB2 H 1.380 0.015 2 907 100 100 LEU HB3 H 1.382 0.012 2 908 100 100 LEU HG H 0.464 0.020 1 909 100 100 LEU HD1 H 0.299 0.016 2 910 100 100 LEU HD2 H 1.389 0.009 2 911 100 100 LEU C C 179.119 0.000 1 912 100 100 LEU CA C 59.137 0.137 1 913 100 100 LEU CB C 40.841 0.138 1 914 100 100 LEU N N 117.567 0.022 1 915 101 101 ALA H H 6.938 0.007 1 916 101 101 ALA HA H 4.410 0.011 1 917 101 101 ALA HB H 1.472 0.016 1 918 101 101 ALA C C 180.428 0.000 1 919 101 101 ALA CA C 54.693 0.083 1 920 101 101 ALA CB C 18.074 0.059 1 921 101 101 ALA N N 118.195 0.027 1 922 102 102 ALA H H 7.471 0.004 1 923 102 102 ALA HA H 4.265 0.012 1 924 102 102 ALA HB H 1.457 0.009 1 925 102 102 ALA C C 181.816 0.000 1 926 102 102 ALA CA C 54.816 0.042 1 927 102 102 ALA CB C 17.711 0.046 1 928 102 102 ALA N N 122.065 0.035 1 929 103 103 TRP H H 8.653 0.004 1 930 103 103 TRP HA H 4.657 0.014 1 931 103 103 TRP HB2 H 2.974 0.020 2 932 103 103 TRP HB3 H 3.694 0.015 2 933 103 103 TRP HD1 H 7.075 0.009 1 934 103 103 TRP HE1 H 9.965 0.002 1 935 103 103 TRP HE3 H 7.340 0.011 1 936 103 103 TRP HZ2 H 7.411 0.019 1 937 103 103 TRP HZ3 H 6.684 0.014 1 938 103 103 TRP HH2 H 6.991 0.011 1 939 103 103 TRP C C 178.834 0.000 1 940 103 103 TRP CA C 58.993 0.124 1 941 103 103 TRP CB C 28.316 0.091 1 942 103 103 TRP N N 122.999 0.011 1 943 104 104 GLU H H 8.391 0.004 1 944 104 104 GLU HA H 4.217 0.015 1 945 104 104 GLU HB2 H 2.255 0.020 2 946 104 104 GLU HB3 H 2.551 0.009 2 947 104 104 GLU HG2 H 2.134 0.013 2 948 104 104 GLU HG3 H 3.122 0.012 2 949 104 104 GLU C C 179.324 0.000 1 950 104 104 GLU CA C 60.143 0.052 1 951 104 104 GLU CB C 30.779 0.090 1 952 104 104 GLU N N 118.884 0.033 1 953 105 105 ASN H H 7.526 0.006 1 954 105 105 ASN HA H 4.658 0.004 1 955 105 105 ASN HB2 H 2.928 0.009 2 956 105 105 ASN HB3 H 2.926 0.005 2 957 105 105 ASN HD21 H 7.046 0.003 1 958 105 105 ASN HD22 H 7.734 0.014 1 959 105 105 ASN C C 177.128 0.000 1 960 105 105 ASN CA C 55.550 0.075 1 961 105 105 ASN CB C 39.477 0.057 1 962 105 105 ASN N N 115.032 0.041 1 963 106 106 ALA H H 8.239 0.005 1 964 106 106 ALA HA H 4.441 0.009 1 965 106 106 ALA HB H 1.639 0.008 1 966 106 106 ALA C C 179.799 0.000 1 967 106 106 ALA CA C 54.178 0.055 1 968 106 106 ALA CB C 20.661 0.126 1 969 106 106 ALA N N 120.330 0.028 1 970 107 107 ARG H H 8.132 0.005 1 971 107 107 ARG HA H 4.734 0.009 1 972 107 107 ARG HB2 H 1.777 0.021 2 973 107 107 ARG HB3 H 2.050 0.006 2 974 107 107 ARG HG2 H 1.551 0.029 2 975 107 107 ARG HG3 H 1.554 0.030 2 976 107 107 ARG HD2 H 3.319 0.005 2 977 107 107 ARG HD3 H 3.149 0.007 2 978 107 107 ARG C C 176.465 0.000 1 979 107 107 ARG CA C 52.743 0.102 1 980 107 107 ARG CB C 30.571 0.100 1 981 107 107 ARG N N 112.943 0.051 1 982 108 108 GLY H H 7.926 0.004 1 983 108 108 GLY HA2 H 3.652 0.006 2 984 108 108 GLY HA3 H 3.838 0.008 2 985 108 108 GLY C C 172.518 0.000 1 986 108 108 GLY CA C 47.600 0.036 1 987 108 108 GLY N N 110.612 0.029 1 988 109 109 VAL H H 7.381 0.004 1 989 109 109 VAL HA H 4.148 0.039 1 990 109 109 VAL HB H 1.431 0.013 1 991 109 109 VAL HG1 H 0.218 0.013 2 992 109 109 VAL HG2 H 0.566 0.010 2 993 109 109 VAL C C 173.765 0.000 1 994 109 109 VAL CA C 60.069 0.086 1 995 109 109 VAL CB C 35.202 0.156 1 996 109 109 VAL N N 117.800 0.016 1 997 110 110 ASP H H 9.013 0.003 1 998 110 110 ASP HA H 5.110 0.025 1 999 110 110 ASP HB2 H 2.455 0.005 2 1000 110 110 ASP HB3 H 2.891 0.014 2 1001 110 110 ASP C C 176.395 0.000 1 1002 110 110 ASP CA C 52.696 0.114 1 1003 110 110 ASP CB C 42.559 0.104 1 1004 110 110 ASP N N 125.188 0.046 1 1005 111 111 PHE H H 10.221 0.002 1 1006 111 111 PHE HA H 4.159 0.012 1 1007 111 111 PHE HB2 H 3.015 0.016 2 1008 111 111 PHE HB3 H 3.138 0.018 2 1009 111 111 PHE HD1 H 7.368 0.012 3 1010 111 111 PHE HD2 H 7.368 0.012 3 1011 111 111 PHE HE1 H 7.415 0.017 3 1012 111 111 PHE HE2 H 7.415 0.017 3 1013 111 111 PHE HZ H 7.179 0.007 1 1014 111 111 PHE C C 177.497 0.000 1 1015 111 111 PHE CA C 62.868 0.116 1 1016 111 111 PHE CB C 38.068 0.045 1 1017 111 111 PHE N N 126.450 0.039 1 1018 112 112 GLY H H 9.025 0.004 1 1019 112 112 GLY HA2 H 3.995 0.007 2 1020 112 112 GLY HA3 H 4.001 0.013 2 1021 112 112 GLY C C 175.362 0.000 1 1022 112 112 GLY CA C 47.296 0.093 1 1023 112 112 GLY N N 109.356 0.030 1 1024 113 113 SER H H 7.706 0.013 1 1025 113 113 SER HA H 4.373 0.003 1 1026 113 113 SER HB2 H 3.728 0.013 2 1027 113 113 SER HB3 H 4.002 0.006 2 1028 113 113 SER C C 174.307 0.000 1 1029 113 113 SER CA C 58.547 0.112 1 1030 113 113 SER CB C 64.079 0.045 1 1031 113 113 SER N N 114.364 0.018 1 1032 114 114 ARG H H 8.029 0.003 1 1033 114 114 ARG HA H 3.683 0.012 1 1034 114 114 ARG HB2 H 1.619 0.017 2 1035 114 114 ARG HB3 H 1.766 0.014 2 1036 114 114 ARG HG2 H 1.778 0.016 2 1037 114 114 ARG HG3 H 1.628 0.008 2 1038 114 114 ARG HD2 H 3.484 0.008 2 1039 114 114 ARG HD3 H 3.484 0.008 2 1040 114 114 ARG C C 175.790 0.000 1 1041 114 114 ARG CA C 57.998 0.106 1 1042 114 114 ARG CB C 25.853 0.001 1 1043 114 114 ARG N N 119.396 0.033 1 1044 115 115 THR H H 8.221 0.004 1 1045 115 115 THR HA H 5.456 0.008 1 1046 115 115 THR HB H 4.083 0.007 1 1047 115 115 THR HG1 H 4.716 0.010 1 1048 115 115 THR HG2 H 1.039 0.012 1 1049 115 115 THR C C 172.133 0.000 1 1050 115 115 THR CA C 59.537 0.080 1 1051 115 115 THR CB C 74.012 0.190 1 1052 115 115 THR N N 110.246 0.055 1 1053 116 116 GLN H H 9.351 0.004 1 1054 116 116 GLN HA H 4.873 0.039 1 1055 116 116 GLN HB2 H 2.744 0.016 2 1056 116 116 GLN HB3 H 2.212 0.024 2 1057 116 116 GLN HG2 H 1.737 0.014 2 1058 116 116 GLN HG3 H 1.737 0.016 2 1059 116 116 GLN HE21 H 7.505 0.013 1 1060 116 116 GLN HE22 H 6.913 0.011 1 1061 116 116 GLN C C 174.956 0.000 1 1062 116 116 GLN CA C 54.354 0.069 1 1063 116 116 GLN CB C 31.206 0.150 1 1064 116 116 GLN N N 114.987 0.035 1 1065 117 117 ALA H H 8.066 0.008 1 1066 117 117 ALA HA H 4.231 0.014 1 1067 117 117 ALA HB H 1.304 0.013 1 1068 117 117 ALA C C 177.492 0.000 1 1069 117 117 ALA CA C 54.515 0.106 1 1070 117 117 ALA CB C 19.230 0.050 1 1071 117 117 ALA N N 122.241 0.044 1 1072 118 118 ASP H H 7.357 0.007 1 1073 118 118 ASP HA H 4.794 0.011 1 1074 118 118 ASP HB2 H 2.583 0.006 2 1075 118 118 ASP HB3 H 2.097 0.014 2 1076 118 118 ASP C C 175.171 0.000 1 1077 118 118 ASP CA C 51.988 0.036 1 1078 118 118 ASP CB C 44.478 0.046 1 1079 118 118 ASP N N 116.223 0.153 1 1080 119 119 ALA H H 8.349 0.003 1 1081 119 119 ALA HA H 3.349 0.008 1 1082 119 119 ALA HB H 1.122 0.006 1 1083 119 119 ALA C C 177.668 0.000 1 1084 119 119 ALA CA C 55.218 0.097 1 1085 119 119 ALA CB C 18.048 0.107 1 1086 119 119 ALA N N 122.313 0.031 1 1087 120 120 LEU H H 7.573 0.003 1 1088 120 120 LEU HA H 4.566 0.016 1 1089 120 120 LEU HB2 H 1.309 0.009 2 1090 120 120 LEU HB3 H 1.469 0.011 2 1091 120 120 LEU HG H 1.164 0.012 1 1092 120 120 LEU HD1 H 0.700 0.029 2 1093 120 120 LEU HD2 H 0.749 0.010 2 1094 120 120 LEU C C 174.582 0.000 1 1095 120 120 LEU CA C 54.428 0.100 1 1096 120 120 LEU CB C 44.644 0.053 1 1097 120 120 LEU N N 118.004 0.021 1 1098 121 121 VAL H H 7.920 0.003 1 1099 121 121 VAL HA H 4.024 0.007 1 1100 121 121 VAL HB H 1.771 0.013 1 1101 121 121 VAL HG1 H 0.606 0.012 2 1102 121 121 VAL HG2 H 0.770 0.023 2 1103 121 121 VAL C C 172.837 0.000 1 1104 121 121 VAL CA C 61.755 0.049 1 1105 121 121 VAL CB C 33.751 0.077 1 1106 121 121 VAL N N 127.128 0.036 1 1107 122 122 LEU H H 8.533 0.016 1 1108 122 122 LEU HA H 4.893 0.010 1 1109 122 122 LEU HB2 H 1.350 0.015 2 1110 122 122 LEU HB3 H 1.530 0.009 2 1111 122 122 LEU HG H 1.322 0.017 1 1112 122 122 LEU HD1 H 0.751 0.004 2 1113 122 122 LEU HD2 H 0.751 0.004 2 1114 122 122 LEU C C 175.835 0.000 1 1115 122 122 LEU CA C 53.367 0.036 1 1116 122 122 LEU CB C 42.584 0.093 1 1117 122 122 LEU N N 130.057 0.028 1 1118 123 123 LEU H H 8.863 0.007 1 1119 123 123 LEU HA H 4.306 0.005 1 1120 123 123 LEU HB2 H 0.889 0.026 2 1121 123 123 LEU HB3 H 1.304 0.013 2 1122 123 123 LEU HG H 0.990 0.019 1 1123 123 123 LEU HD2 H 0.233 0.006 2 1124 123 123 LEU C C 173.026 0.000 1 1125 123 123 LEU CA C 53.420 0.070 1 1126 123 123 LEU CB C 41.486 0.158 1 1127 123 123 LEU N N 132.052 0.059 1 1128 124 124 GLY H H 7.551 0.005 1 1129 124 124 GLY HA2 H 3.225 0.006 2 1130 124 124 GLY HA3 H 4.908 0.018 2 1131 124 124 GLY C C 175.545 0.000 1 1132 124 124 GLY CA C 43.196 0.036 1 1133 124 124 GLY N N 107.189 0.032 1 1134 125 125 GLY H H 7.520 0.010 1 1135 125 125 GLY HA2 H 3.536 0.011 2 1136 125 125 GLY HA3 H 3.702 0.011 2 1137 125 125 GLY C C 175.142 0.000 1 1138 125 125 GLY CA C 46.476 0.113 1 1139 125 125 GLY N N 107.533 0.040 1 1140 126 126 LEU H H 8.227 0.006 1 1141 126 126 LEU HA H 3.991 0.007 1 1142 126 126 LEU HB2 H 1.192 0.036 2 1143 126 126 LEU HB3 H 0.430 0.014 2 1144 126 126 LEU HD1 H 0.646 0.012 2 1145 126 126 LEU HD2 H 0.643 0.012 2 1146 126 126 LEU C C 175.319 0.000 1 1147 126 126 LEU CA C 55.231 0.064 1 1148 126 126 LEU CB C 41.093 0.062 1 1149 126 126 LEU N N 119.140 0.039 1 1150 127 127 ASP H H 7.353 0.006 1 1151 127 127 ASP HA H 4.627 0.010 1 1152 127 127 ASP HB2 H 2.616 0.008 2 1153 127 127 ASP HB3 H 3.091 0.005 2 1154 127 127 ASP C C 175.019 0.000 1 1155 127 127 ASP CA C 51.098 0.052 1 1156 127 127 ASP CB C 43.549 0.057 1 1157 127 127 ASP N N 116.753 0.094 1 1158 128 128 PHE H H 8.255 0.005 1 1159 128 128 PHE HA H 4.484 0.008 1 1160 128 128 PHE HB2 H 2.490 0.009 2 1161 128 128 PHE HB3 H 3.057 0.014 2 1162 128 128 PHE HD1 H 6.416 0.015 3 1163 128 128 PHE HD2 H 6.416 0.015 3 1164 128 128 PHE HE1 H 6.274 0.019 3 1165 128 128 PHE HE2 H 6.274 0.019 3 1166 128 128 PHE HZ H 6.006 0.021 1 1167 128 128 PHE C C 175.545 0.000 1 1168 128 128 PHE CA C 57.403 0.043 1 1169 128 128 PHE CB C 37.935 0.041 1 1170 128 128 PHE N N 115.435 0.035 1 1171 129 129 GLU H H 8.088 0.006 1 1172 129 129 GLU HA H 4.101 0.006 1 1173 129 129 GLU HB2 H 2.388 0.008 2 1174 129 129 GLU HB3 H 2.034 0.035 2 1175 129 129 GLU HG2 H 2.141 0.051 2 1176 129 129 GLU HG3 H 2.140 0.051 2 1177 129 129 GLU C C 175.934 0.000 1 1178 129 129 GLU CA C 56.492 0.068 1 1179 129 129 GLU CB C 30.021 0.049 1 1180 129 129 GLU N N 120.462 0.037 1 1181 130 130 ALA H H 7.887 0.005 1 1182 130 130 ALA HA H 4.096 0.005 1 1183 130 130 ALA HB H 1.331 0.015 1 1184 130 130 ALA CA C 53.690 0.045 1 1185 130 130 ALA CB C 20.319 0.039 1 1186 130 130 ALA N N 131.114 0.040 1 stop_ save_