data_34110 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the N-terminal domain of the Escherichia Coli ProQ RNA binding protein ; _BMRB_accession_number 34110 _BMRB_flat_file_name bmr34110.str _Entry_type original _Submission_date 2017-03-01 _Accession_date 2017-03-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gonzales G. . . 2 Hardwick S. . . 3 Maslen S. . . 4 Skehel M. . . 5 Holmqvist E. . . 6 Vogel J. . . 7 Bateman A. . . 8 Luisi B. . . 9 Broadhurst R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 604 "13C chemical shifts" 493 "15N chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-05-04 original BMRB . stop_ _Original_release_date 2017-05-02 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the Escherichia coli ProQ RNA-binding protein. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28193673 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gonzalez G. M. . 2 Hardwick S. W. . 3 Maslen S. L. . 4 Skehel J. M. . 5 Holmqvist E. . . 6 Vogel J. . . 7 Bateman A. . . 8 Luisi B. F. . 9 Broadhurst R. W. . stop_ _Journal_abbreviation RNA _Journal_volume 23 _Journal_issue . _Journal_ASTM RNARFU _Journal_ISSN 1469-9001 _Journal_CSD 2122 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 696 _Page_last 711 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RNA chaperone ProQ' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 15107.911 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 133 _Mol_residue_sequence ; MGSSHHHHHHSQDPMENQPK LNSSKEVIAFLAERFPHCFS AEGEARPLKIGIFQDLVDRV AGEMNLSKTQLRSALRLYTS SWRYLYGVKPGATRVDLDGN PCGELDEQHVEHARKQLEEA KARVQAQRAEQQA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 GLN 13 ASP 14 PRO 15 MET 16 GLU 17 ASN 18 GLN 19 PRO 20 LYS 21 LEU 22 ASN 23 SER 24 SER 25 LYS 26 GLU 27 VAL 28 ILE 29 ALA 30 PHE 31 LEU 32 ALA 33 GLU 34 ARG 35 PHE 36 PRO 37 HIS 38 CYS 39 PHE 40 SER 41 ALA 42 GLU 43 GLY 44 GLU 45 ALA 46 ARG 47 PRO 48 LEU 49 LYS 50 ILE 51 GLY 52 ILE 53 PHE 54 GLN 55 ASP 56 LEU 57 VAL 58 ASP 59 ARG 60 VAL 61 ALA 62 GLY 63 GLU 64 MET 65 ASN 66 LEU 67 SER 68 LYS 69 THR 70 GLN 71 LEU 72 ARG 73 SER 74 ALA 75 LEU 76 ARG 77 LEU 78 TYR 79 THR 80 SER 81 SER 82 TRP 83 ARG 84 TYR 85 LEU 86 TYR 87 GLY 88 VAL 89 LYS 90 PRO 91 GLY 92 ALA 93 THR 94 ARG 95 VAL 96 ASP 97 LEU 98 ASP 99 GLY 100 ASN 101 PRO 102 CYS 103 GLY 104 GLU 105 LEU 106 ASP 107 GLU 108 GLN 109 HIS 110 VAL 111 GLU 112 HIS 113 ALA 114 ARG 115 LYS 116 GLN 117 LEU 118 GLU 119 GLU 120 ALA 121 LYS 122 ALA 123 ARG 124 VAL 125 GLN 126 ALA 127 GLN 128 ARG 129 ALA 130 GLU 131 GLN 132 GLN 133 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity_1 'E. coli' 585035 Bacteria . Escherichia coli 'S88 / ExPEC' 'proQ, ECS88_1884' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21(DE3) plasmid ProQ-NTD-pET-DUET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 20 mM sodium phosphate, 100 mM sodium chloride, 1 mM TCEP, 0.0025 % 3,3,3-trimethylsilylpropionate, 90% H2O/10% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' TCEP 1 mM 'natural abundance' 3,3,3-trimethylsilylpropionate 0.0025 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 20 mM sodium phosphate, 100 mM sodium chloride, 1 mM TCEP, 0.0025 % 3,3,3-trimethylsilylpropionate, 90% H2O/10% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' TCEP 1 mM 'natural abundance' 3,3,3-trimethylsilylpropionate 0.0025 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 20 mM pH 6.5 0.1 pH pressure 1 0.01 atm temperature 298 0.1 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 20 mM pH 6.5 0.1 pH pressure 1 0.01 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 TSP C 13 'methyl carbons' ppm 0.000 internal direct . . . 0.25144953 TSP H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 'liquid anhydrous ammonia' N 15 nitrogen ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D HNCA' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D HNCO' '3D CBCA(CO)NH' '3D HNCACB' '3D 1H-13C NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 10 10 HIS HA H 4.661 0.022 1 2 10 10 HIS HB2 H 3.224 0.021 2 3 10 10 HIS HB3 H 2.913 0 2 4 10 10 HIS C C 174.522 0 1 5 10 10 HIS CA C 55.491 0.074 1 6 10 10 HIS CB C 29.449 0.061 1 7 11 11 SER H H 8.5 0.011 1 8 11 11 SER HA H 4.418 0.007 1 9 11 11 SER HB2 H 3.852 0.014 1 10 11 11 SER C C 174.226 0 1 11 11 11 SER CA C 58.197 0.043 1 12 11 11 SER CB C 63.258 0.117 1 13 11 11 SER N N 117.503 0.079 1 14 12 12 GLN H H 8.53 0.007 1 15 12 12 GLN HA H 4.369 0.019 1 16 12 12 GLN HB2 H 2.126 0.009 2 17 12 12 GLN HB3 H 1.984 0.007 2 18 12 12 GLN HG2 H 2.346 0.012 1 19 12 12 GLN C C 175.283 0 1 20 12 12 GLN CA C 55.403 0.045 1 21 12 12 GLN CB C 29.207 0.028 1 22 12 12 GLN CG C 33.644 0 1 23 12 12 GLN N N 121.534 0.065 1 24 13 13 ASP H H 8.358 0.004 1 25 13 13 ASP HA H 4.866 0.008 1 26 13 13 ASP HB2 H 2.568 0.007 2 27 13 13 ASP HB3 H 2.777 0.008 2 28 13 13 ASP CA C 52.14 0.026 1 29 13 13 ASP CB C 40.817 0.131 1 30 13 13 ASP N N 123.267 0.055 1 31 14 14 PRO HA H 4.415 0.003 1 32 14 14 PRO HB3 H 2.32 0.007 1 33 14 14 PRO HG3 H 2.011 0 1 34 14 14 PRO HD3 H 3.855 0.01 1 35 14 14 PRO C C 177.407 0 1 36 14 14 PRO CA C 63.412 0 1 37 14 14 PRO CB C 31.826 0.084 1 38 14 14 PRO CG C 27.065 0 1 39 14 14 PRO CD C 50.645 0 1 40 15 15 MET H H 8.522 0.003 1 41 15 15 MET HA H 4.42 0.004 1 42 15 15 MET HB2 H 2.081 0.002 1 43 15 15 MET HG2 H 2.53 0.008 2 44 15 15 MET HG3 H 2.65 0.006 2 45 15 15 MET C C 176.791 0 1 46 15 15 MET CA C 55.405 0.05 1 47 15 15 MET CB C 31.967 0.068 1 48 15 15 MET N N 118.491 0.056 1 49 16 16 GLU H H 8.168 0.006 1 50 16 16 GLU HA H 4.229 0 1 51 16 16 GLU HB2 H 2.027 0 1 52 16 16 GLU HG2 H 2.277 0 1 53 16 16 GLU C C 176.114 0 1 54 16 16 GLU CA C 56.688 0.048 1 55 16 16 GLU CB C 29.879 0.007 1 56 16 16 GLU CG C 35.897 0 1 57 16 16 GLU N N 120.469 0.041 1 58 17 17 ASN H H 8.324 0.004 1 59 17 17 ASN HA H 4.706 0.006 1 60 17 17 ASN HB2 H 2.818 0.019 2 61 17 17 ASN HB3 H 2.725 0.002 2 62 17 17 ASN C C 174.573 0 1 63 17 17 ASN CA C 52.898 0.049 1 64 17 17 ASN CB C 38.629 0.053 1 65 17 17 ASN N N 118.33 0.059 1 66 18 18 GLN H H 8.124 0.004 1 67 18 18 GLN HA H 4.602 0.005 1 68 18 18 GLN HB2 H 1.928 0.001 2 69 18 18 GLN HB3 H 2.075 0.005 2 70 18 18 GLN HG2 H 2.368 0 1 71 18 18 GLN CA C 53.504 0.034 1 72 18 18 GLN CB C 28.521 0.066 1 73 18 18 GLN N N 120.752 0.051 1 74 19 19 PRO HA H 4.42 0.015 1 75 19 19 PRO HB2 H 1.971 0.017 2 76 19 19 PRO HB3 H 1.825 0.009 2 77 19 19 PRO HG3 H 2.289 0 1 78 19 19 PRO HD2 H 3.803 0.014 2 79 19 19 PRO HD3 H 3.9 0 2 80 19 19 PRO C C 176.218 0 1 81 19 19 PRO CA C 62.918 0.161 1 82 19 19 PRO CB C 31.915 0.019 1 83 20 20 LYS H H 8.212 0.009 1 84 20 20 LYS HA H 4.325 0.004 1 85 20 20 LYS HB2 H 1.71 0.008 2 86 20 20 LYS HB3 H 1.777 0.016 2 87 20 20 LYS HG2 H 1.402 0.008 2 88 20 20 LYS HG3 H 1.267 0 2 89 20 20 LYS HD2 H 1.688 0.006 1 90 20 20 LYS HE2 H 3.007 0.008 2 91 20 20 LYS HE3 H 2.762 0.013 2 92 20 20 LYS C C 175.703 0 1 93 20 20 LYS CA C 55.648 0.056 1 94 20 20 LYS CB C 33.13 0.12 1 95 20 20 LYS CG C 24.45 0.091 1 96 20 20 LYS CD C 28.703 0.022 1 97 20 20 LYS N N 120.51 0.07 1 98 21 21 LEU H H 8.281 0.007 1 99 21 21 LEU HA H 4.457 0.015 1 100 21 21 LEU HB2 H 1.688 0.011 2 101 21 21 LEU HB3 H 1.194 0.01 2 102 21 21 LEU HG H 1.426 0.007 1 103 21 21 LEU HD1 H 0.73 0.011 2 104 21 21 LEU HD2 H 0.581 0.009 2 105 21 21 LEU C C 176.589 0 1 106 21 21 LEU CA C 53.554 0.066 1 107 21 21 LEU CB C 41.777 0.076 1 108 21 21 LEU CG C 26.277 0.118 1 109 21 21 LEU CD1 C 23.257 0.125 2 110 21 21 LEU CD2 C 25.822 0.088 2 111 21 21 LEU N N 121.527 0.075 1 112 22 22 ASN H H 8.601 0.006 1 113 22 22 ASN HA H 4.717 0.023 1 114 22 22 ASN HB2 H 2.843 0.017 2 115 22 22 ASN HB3 H 2.781 0.011 2 116 22 22 ASN HD21 H 6.85 0.007 1 117 22 22 ASN HD22 H 7.843 0.002 1 118 22 22 ASN C C 174.536 0 1 119 22 22 ASN CA C 54.211 0.103 1 120 22 22 ASN CB C 39.949 0.078 1 121 22 22 ASN N N 118.598 0.076 1 122 22 22 ASN ND2 N 113.615 0.05 1 123 23 23 SER H H 7.815 0.005 1 124 23 23 SER HB2 H 4.278 0.006 2 125 23 23 SER HB3 H 4.015 0.007 2 126 23 23 SER C C 174.989 0 1 127 23 23 SER CA C 56.74 0.081 1 128 23 23 SER CB C 65.763 0.126 1 129 23 23 SER N N 112.712 0.083 1 130 24 24 SER H H 9.205 0.006 1 131 24 24 SER HA H 4.378 0.016 1 132 24 24 SER HB2 H 3.846 0.013 2 133 24 24 SER HB3 H 3.955 0 2 134 24 24 SER C C 175.75 0 1 135 24 24 SER CA C 62.017 0.073 1 136 24 24 SER CB C 63.412 0.014 1 137 24 24 SER N N 118.519 0.088 1 138 25 25 LYS H H 8.404 0.008 1 139 25 25 LYS HA H 3.997 0.008 1 140 25 25 LYS HB2 H 1.876 0.018 1 141 25 25 LYS HG2 H 1.575 0.008 2 142 25 25 LYS HG3 H 1.449 0.009 2 143 25 25 LYS HD2 H 1.734 0.004 2 144 25 25 LYS HD3 H 1.922 0 2 145 25 25 LYS HE2 H 3.031 0.003 2 146 25 25 LYS HE3 H 2.76 0 2 147 25 25 LYS C C 179.164 0 1 148 25 25 LYS CA C 59.848 0.11 1 149 25 25 LYS CB C 31.788 0.124 1 150 25 25 LYS CG C 24.916 0.105 1 151 25 25 LYS CD C 29.101 0.081 1 152 25 25 LYS N N 121.419 0.124 1 153 26 26 GLU H H 7.749 0.006 1 154 26 26 GLU HA H 4.141 0.018 1 155 26 26 GLU C C 179.529 0 1 156 26 26 GLU CA C 58.908 0.115 1 157 26 26 GLU CB C 29.928 0.09 1 158 26 26 GLU N N 119.352 0.049 1 159 27 27 VAL H H 8.15 0.007 1 160 27 27 VAL HA H 3.692 0.006 1 161 27 27 VAL HB H 2.291 0.01 1 162 27 27 VAL HG1 H 0.977 0.012 2 163 27 27 VAL HG2 H 0.769 0.01 2 164 27 27 VAL C C 177.527 0 1 165 27 27 VAL CA C 66.64 0.103 1 166 27 27 VAL CG1 C 22.881 0.125 2 167 27 27 VAL CG2 C 21.654 0.115 2 168 27 27 VAL N N 120.808 0.08 1 169 28 28 ILE H H 8.457 0.004 1 170 28 28 ILE HA H 3.392 0.01 1 171 28 28 ILE HB H 2.007 0.01 1 172 28 28 ILE HG12 H 1.845 0.012 2 173 28 28 ILE HG13 H 1.093 0.007 2 174 28 28 ILE HG2 H 1.059 0.01 1 175 28 28 ILE HD1 H 0.999 0.01 1 176 28 28 ILE C C 176.502 0 1 177 28 28 ILE CA C 64.998 0.114 1 178 28 28 ILE CB C 37.012 0.063 1 179 28 28 ILE CG1 C 29.544 0.091 1 180 28 28 ILE CG2 C 17.227 0.107 1 181 28 28 ILE CD1 C 12.834 0.092 1 182 28 28 ILE N N 119.502 0.069 1 183 29 29 ALA H H 7.733 0.008 1 184 29 29 ALA HA H 4.039 0.013 1 185 29 29 ALA HB H 1.538 0.009 1 186 29 29 ALA C C 180.326 0 1 187 29 29 ALA CA C 55.137 0.058 1 188 29 29 ALA CB C 17.47 0.083 1 189 29 29 ALA N N 120.991 0.06 1 190 30 30 PHE H H 7.78 0.006 1 191 30 30 PHE HA H 4.373 0.01 1 192 30 30 PHE HB3 H 3.275 0.008 1 193 30 30 PHE HD1 H 7.128 0.009 1 194 30 30 PHE HD2 H 7.128 0.009 1 195 30 30 PHE C C 176.916 0 1 196 30 30 PHE CA C 60.237 0.159 1 197 30 30 PHE CB C 38.547 0.123 1 198 30 30 PHE CD1 C 131.753 0.064 1 199 30 30 PHE CD2 C 131.753 0.064 1 200 30 30 PHE N N 119.452 0.055 1 201 31 31 LEU H H 8.583 0.008 1 202 31 31 LEU HA H 3.561 0.01 1 203 31 31 LEU HB2 H 1.361 0.008 2 204 31 31 LEU HB3 H 0.562 0.01 2 205 31 31 LEU HG H 1.906 0.006 1 206 31 31 LEU HD1 H 0.057 0.009 2 207 31 31 LEU HD2 H 0.714 0.012 2 208 31 31 LEU C C 178.222 0 1 209 31 31 LEU CA C 57.42 0.162 1 210 31 31 LEU CB C 39.646 0.084 1 211 31 31 LEU CG C 25.261 0.115 1 212 31 31 LEU N N 120.572 0.077 1 213 32 32 ALA H H 8.353 0.006 1 214 32 32 ALA HA H 4.126 0.017 1 215 32 32 ALA HB H 1.334 0.006 1 216 32 32 ALA C C 178.294 0 1 217 32 32 ALA CA C 53.719 0.076 1 218 32 32 ALA CB C 17.544 0.071 1 219 32 32 ALA N N 119.135 0.058 1 220 33 33 GLU H H 7.264 0.005 1 221 33 33 GLU HA H 4.06 0.006 1 222 33 33 GLU HB2 H 2.124 0 2 223 33 33 GLU HB3 H 2.016 0.009 2 224 33 33 GLU HG2 H 2.33 0.008 2 225 33 33 GLU HG3 H 2.135 0.005 2 226 33 33 GLU C C 178.13 0 1 227 33 33 GLU CA C 57.648 0.057 1 228 33 33 GLU CB C 29.572 0.029 1 229 33 33 GLU CG C 35.774 0.064 1 230 33 33 GLU N N 116.559 0.048 1 231 34 34 ARG H H 7.98 0.005 1 232 34 34 ARG HA H 3.701 0.01 1 233 34 34 ARG HB2 H 0.644 0.006 2 234 34 34 ARG HB3 H 0.834 0.004 2 235 34 34 ARG HG2 H 0.623 0.013 2 236 34 34 ARG HD2 H 2.803 0.024 1 237 34 34 ARG HE H 7.837 0.008 1 238 34 34 ARG C C 176.083 0 1 239 34 34 ARG CA C 55.813 0.11 1 240 34 34 ARG CB C 29.622 0.149 1 241 34 34 ARG CG C 25.995 0.109 1 242 34 34 ARG CD C 40.785 0.048 1 243 34 34 ARG N N 118.669 0.067 1 244 34 34 ARG NE N 84.256 0.062 1 245 35 35 PHE H H 8.305 0.008 1 246 35 35 PHE HA H 5.292 0.005 1 247 35 35 PHE HB2 H 3.313 0.015 2 248 35 35 PHE HB3 H 3.741 0.009 2 249 35 35 PHE HD1 H 7.31 0.01 1 250 35 35 PHE HD2 H 7.31 0.01 1 251 35 35 PHE HE1 H 7.071 0.009 1 252 35 35 PHE HE2 H 7.071 0.009 1 253 35 35 PHE HZ H 6.962 0.011 1 254 35 35 PHE CA C 54.377 0.152 1 255 35 35 PHE CB C 37.994 0.11 1 256 35 35 PHE CD1 C 132.747 0.158 1 257 35 35 PHE CD2 C 132.747 0.158 1 258 35 35 PHE CE1 C 130.112 0.083 1 259 35 35 PHE CE2 C 130.112 0.083 1 260 35 35 PHE CZ C 127.909 0.105 1 261 35 35 PHE N N 115.828 0.074 1 262 36 36 PRO HA H 4.927 0.006 1 263 36 36 PRO HB2 H 2.356 0.01 2 264 36 36 PRO HB3 H 1.812 0.002 2 265 36 36 PRO HG2 H 1.936 0 2 266 36 36 PRO HG3 H 1.266 0.004 2 267 36 36 PRO HD2 H 3.244 0.008 2 268 36 36 PRO HD3 H 3.497 0.008 2 269 36 36 PRO C C 178.185 0 1 270 36 36 PRO CA C 64.368 0.144 1 271 36 36 PRO CB C 31.77 0.11 1 272 36 36 PRO CG C 26.446 0.045 1 273 36 36 PRO CD C 49.898 0.092 1 274 37 37 HIS H H 8.605 0.007 1 275 37 37 HIS HA H 4.841 0.018 1 276 37 37 HIS HB2 H 3.436 0.008 2 277 37 37 HIS HB3 H 2.944 0.003 2 278 37 37 HIS HD2 H 7.261 0.016 1 279 37 37 HIS C C 172.363 0 1 280 37 37 HIS CA C 54.501 0.098 1 281 37 37 HIS CB C 27.914 0.047 1 282 37 37 HIS N N 116.251 0.075 1 283 38 38 CYS H H 8.081 0.015 1 284 38 38 CYS HA H 4.372 0.017 1 285 38 38 CYS HB2 H 2.568 0.009 2 286 38 38 CYS HB3 H 2.905 0.011 2 287 38 38 CYS C C 173.616 0 1 288 38 38 CYS CA C 59.72 0.126 1 289 38 38 CYS CB C 29.535 0.035 1 290 38 38 CYS N N 119.044 0.093 1 291 39 39 PHE H H 7.92 0.006 1 292 39 39 PHE HA H 4.546 0.011 1 293 39 39 PHE HB3 H 2.59 0.011 1 294 39 39 PHE HD1 H 6.746 0.007 1 295 39 39 PHE HD2 H 6.746 0.007 1 296 39 39 PHE HE1 H 6.633 0.009 1 297 39 39 PHE HE2 H 6.633 0.009 1 298 39 39 PHE HZ H 6.767 0.009 1 299 39 39 PHE C C 173.787 0 1 300 39 39 PHE CA C 57.375 0.085 1 301 39 39 PHE CB C 40.324 0.122 1 302 39 39 PHE CD1 C 130.838 0.202 1 303 39 39 PHE CD2 C 130.838 0.202 1 304 39 39 PHE CE1 C 131.182 0.058 1 305 39 39 PHE CE2 C 131.182 0.058 1 306 39 39 PHE CZ C 127.964 0.059 1 307 39 39 PHE N N 116.485 0.075 1 308 40 40 SER H H 8.347 0.006 1 309 40 40 SER HA H 4.831 0.016 1 310 40 40 SER HB2 H 3.976 0.011 2 311 40 40 SER HB3 H 4.086 0.012 2 312 40 40 SER C C 174.536 0 1 313 40 40 SER CA C 55.974 0.048 1 314 40 40 SER CB C 65.346 0.104 1 315 40 40 SER N N 111.329 0.065 1 316 41 41 ALA H H 9.325 0.006 1 317 41 41 ALA HA H 4.398 0.011 1 318 41 41 ALA HB H 1.462 0.011 1 319 41 41 ALA C C 176.68 0 1 320 41 41 ALA CA C 52.806 0.072 1 321 41 41 ALA CB C 19.32 0.065 1 322 41 41 ALA N N 126.371 0.091 1 323 42 42 GLU H H 7.831 0.008 1 324 42 42 GLU HA H 4.444 0.008 1 325 42 42 GLU HB2 H 2.161 0.02 2 326 42 42 GLU HB3 H 1.937 0.013 2 327 42 42 GLU HG2 H 2.182 0.003 1 328 42 42 GLU C C 175.2 0 1 329 42 42 GLU CA C 54.404 0.113 1 330 42 42 GLU CB C 32.066 0.108 1 331 42 42 GLU CG C 34.948 0.061 1 332 42 42 GLU N N 114.15 0.046 1 333 43 43 GLY H H 8.671 0.007 1 334 43 43 GLY HA2 H 3.888 0.007 2 335 43 43 GLY HA3 H 4.123 0.009 2 336 43 43 GLY C C 173.797 0 1 337 43 43 GLY CA C 44.323 0.086 1 338 43 43 GLY N N 108.553 0.047 1 339 44 44 GLU H H 8.468 0.003 1 340 44 44 GLU HA H 4.134 0.008 1 341 44 44 GLU HB2 H 1.947 0.004 1 342 44 44 GLU HG2 H 2.226 0.018 1 343 44 44 GLU C C 176.185 0 1 344 44 44 GLU CA C 57.219 0.075 1 345 44 44 GLU CB C 29.97 0.077 1 346 44 44 GLU CG C 36.035 0.119 1 347 44 44 GLU N N 121.058 0.064 1 348 45 45 ALA H H 8.234 0.007 1 349 45 45 ALA HA H 4.615 0.011 1 350 45 45 ALA HB H 1.248 0.005 1 351 45 45 ALA C C 175.6 0 1 352 45 45 ALA CA C 50.436 0.091 1 353 45 45 ALA CB C 20.425 0.099 1 354 45 45 ALA N N 128.014 0.09 1 355 46 46 ARG H H 7.87 0.004 1 356 46 46 ARG HA H 4.713 0.009 1 357 46 46 ARG HD2 H 2.828 0.002 2 358 46 46 ARG HD3 H 2.735 0 2 359 46 46 ARG CA C 52.936 0.081 1 360 46 46 ARG CB C 30.911 0 1 361 46 46 ARG N N 119.96 0.043 1 362 47 47 PRO HB2 H 1.69 0.013 2 363 47 47 PRO HB3 H 2.357 0.022 2 364 47 47 PRO C C 175.089 0 1 365 47 47 PRO CA C 61.997 0.066 1 366 47 47 PRO CB C 31.421 0.068 1 367 48 48 LEU H H 8.161 0.005 1 368 48 48 LEU HA H 4.628 0.03 1 369 48 48 LEU HB2 H 1.387 0.008 2 370 48 48 LEU HB3 H 1.88 0.012 2 371 48 48 LEU HG H 2.179 0.007 1 372 48 48 LEU HD1 H 0.472 0.011 2 373 48 48 LEU HD2 H 0.922 0.021 2 374 48 48 LEU C C 177.753 0 1 375 48 48 LEU CA C 53.692 0.131 1 376 48 48 LEU CB C 44.027 0.067 1 377 48 48 LEU CG C 26.749 0.105 1 378 48 48 LEU N N 119.09 0.082 1 379 49 49 LYS H H 7.997 0.006 1 380 49 49 LYS HA H 3.733 0.014 1 381 49 49 LYS HB2 H 1.379 0.009 2 382 49 49 LYS HB3 H 1.804 0.013 2 383 49 49 LYS C C 175.834 0 1 384 49 49 LYS CA C 56.505 0.12 1 385 49 49 LYS CB C 35.099 0.092 1 386 49 49 LYS N N 120.822 0.072 1 387 50 50 ILE H H 8.639 0.008 1 388 50 50 ILE HA H 4.002 0.011 1 389 50 50 ILE HB H 1.828 0.008 1 390 50 50 ILE HG12 H 1.532 0.005 2 391 50 50 ILE HG13 H 1.207 0.009 2 392 50 50 ILE HG2 H 0.943 0.009 1 393 50 50 ILE HD1 H 0.859 0.007 1 394 50 50 ILE C C 177.581 0 1 395 50 50 ILE CA C 62.441 0.051 1 396 50 50 ILE CB C 36.098 0.111 1 397 50 50 ILE CG1 C 27.398 0.078 1 398 50 50 ILE CG2 C 16.52 0.098 1 399 50 50 ILE CD1 C 11.45 0.076 1 400 50 50 ILE N N 128.518 0.091 1 401 51 51 GLY H H 9.027 0.007 1 402 51 51 GLY HA2 H 4.281 0.014 2 403 51 51 GLY HA3 H 4.091 0.009 2 404 51 51 GLY C C 175.923 0 1 405 51 51 GLY CA C 45.321 0.063 1 406 51 51 GLY N N 116.111 0.072 1 407 52 52 ILE H H 7.418 0.006 1 408 52 52 ILE HA H 4.028 0.011 1 409 52 52 ILE HB H 2.37 0.009 1 410 52 52 ILE HG12 H 1.6 0.013 2 411 52 52 ILE HG13 H 1.396 0.009 2 412 52 52 ILE HG2 H 1.074 0.009 1 413 52 52 ILE HD1 H 0.941 0.004 1 414 52 52 ILE C C 175.169 0 1 415 52 52 ILE CA C 62.409 0.081 1 416 52 52 ILE CB C 37.677 0.092 1 417 52 52 ILE CG1 C 29.568 0.085 1 418 52 52 ILE CG2 C 17.413 0.063 1 419 52 52 ILE CD1 C 15.436 0.106 1 420 52 52 ILE N N 120.509 0.078 1 421 53 53 PHE H H 8.865 0.005 1 422 53 53 PHE HA H 4.048 0.007 1 423 53 53 PHE HB2 H 3.256 0.013 2 424 53 53 PHE HB3 H 2.974 0.012 2 425 53 53 PHE HD1 H 7.1 0.011 1 426 53 53 PHE HD2 H 7.1 0.011 1 427 53 53 PHE HE1 H 7.265 0.01 1 428 53 53 PHE HE2 H 7.265 0.01 1 429 53 53 PHE HZ H 7.154 0.01 1 430 53 53 PHE C C 175.826 0 1 431 53 53 PHE CA C 61.872 0.095 1 432 53 53 PHE CB C 38.544 0.127 1 433 53 53 PHE CD1 C 130.813 0.081 1 434 53 53 PHE CD2 C 130.813 0.081 1 435 53 53 PHE CE1 C 130.755 0.102 1 436 53 53 PHE CE2 C 130.755 0.102 1 437 53 53 PHE CZ C 128.796 0.102 1 438 53 53 PHE N N 122.397 0.087 1 439 54 54 GLN H H 7.832 0.007 1 440 54 54 GLN HA H 3.593 0.005 1 441 54 54 GLN HB2 H 2.075 0.008 2 442 54 54 GLN HB3 H 2.249 0.008 2 443 54 54 GLN HG2 H 2.487 0.014 1 444 54 54 GLN HE21 H 6.803 0.005 1 445 54 54 GLN HE22 H 7.852 0.004 1 446 54 54 GLN C C 177.434 0 1 447 54 54 GLN CA C 57.938 0.082 1 448 54 54 GLN CB C 27.633 0.136 1 449 54 54 GLN CG C 33.526 0.126 1 450 54 54 GLN N N 116.519 0.091 1 451 54 54 GLN NE2 N 114.549 0.051 1 452 55 55 ASP H H 6.995 0.009 1 453 55 55 ASP HA H 4.267 0.007 1 454 55 55 ASP HB2 H 2.655 0.009 2 455 55 55 ASP HB3 H 2.822 0.012 2 456 55 55 ASP C C 178.037 0 1 457 55 55 ASP CA C 56.64 0.127 1 458 55 55 ASP CB C 39.436 0.136 1 459 55 55 ASP N N 117.605 0.066 1 460 56 56 LEU H H 8.202 0.006 1 461 56 56 LEU HA H 3.798 0.006 1 462 56 56 LEU HB2 H 1.882 0.008 2 463 56 56 LEU HB3 H 1.532 0.012 2 464 56 56 LEU HG H 1.646 0.007 1 465 56 56 LEU HD1 H 0.836 0.006 2 466 56 56 LEU HD2 H 0.935 0.012 2 467 56 56 LEU C C 178.125 0 1 468 56 56 LEU CA C 57.564 0.096 1 469 56 56 LEU CB C 42.426 0.123 1 470 56 56 LEU CD1 C 26.371 0.116 2 471 56 56 LEU CD2 C 25.831 0.119 2 472 56 56 LEU N N 119.701 0.103 1 473 57 57 VAL H H 8.054 0.01 1 474 57 57 VAL HA H 3.211 0.009 1 475 57 57 VAL HB H 1.874 0.006 1 476 57 57 VAL HG1 H 0.343 0.009 2 477 57 57 VAL HG2 H 0.784 0.007 2 478 57 57 VAL C C 178.475 0 1 479 57 57 VAL CA C 66.145 0.113 1 480 57 57 VAL CB C 31.034 0.044 1 481 57 57 VAL CG1 C 23.046 0.088 2 482 57 57 VAL CG2 C 21.08 0.093 2 483 57 57 VAL N N 119.378 0.105 1 484 58 58 ASP H H 7.949 0.007 1 485 58 58 ASP HA H 4.359 0.005 1 486 58 58 ASP HB2 H 2.697 0.003 2 487 58 58 ASP HB3 H 2.788 0.018 2 488 58 58 ASP C C 178.109 0 1 489 58 58 ASP CA C 56.806 0.112 1 490 58 58 ASP CB C 40.405 0.082 1 491 58 58 ASP N N 117.698 0.081 1 492 59 59 ARG H H 8.093 0.008 1 493 59 59 ARG HA H 4.402 0.012 1 494 59 59 ARG HB2 H 1.879 0.009 1 495 59 59 ARG HD2 H 3.237 0.004 1 496 59 59 ARG HE H 7.453 0.003 1 497 59 59 ARG C C 178.252 0 1 498 59 59 ARG CA C 57.56 0.077 1 499 59 59 ARG CB C 31.294 0.043 1 500 59 59 ARG CG C 26.953 0.11 1 501 59 59 ARG CD C 42.353 0.065 1 502 59 59 ARG N N 115.999 0.047 1 503 59 59 ARG NE N 86.075 8.811 1 504 60 60 VAL H H 8.484 0.007 1 505 60 60 VAL HA H 4.661 0.006 1 506 60 60 VAL HB H 2.422 0.008 1 507 60 60 VAL HG1 H 1.115 0.007 1 508 60 60 VAL C C 175.902 0 1 509 60 60 VAL CA C 61.763 0.097 1 510 60 60 VAL CB C 33.851 0.115 1 511 60 60 VAL CG1 C 21.686 0.081 2 512 60 60 VAL CG2 C 21.877 0 2 513 60 60 VAL N N 112.331 0.059 1 514 61 61 ALA H H 7.662 0.009 1 515 61 61 ALA HA H 4.075 0.013 1 516 61 61 ALA HB H 1.512 0.007 1 517 61 61 ALA C C 178.752 0 1 518 61 61 ALA CA C 54.961 0.096 1 519 61 61 ALA CB C 17.926 0.072 1 520 61 61 ALA N N 122.841 0.082 1 521 62 62 GLY H H 8.853 0.007 1 522 62 62 GLY HA2 H 3.807 0.011 2 523 62 62 GLY HA3 H 4.092 0.011 2 524 62 62 GLY C C 175.483 0 1 525 62 62 GLY CA C 45.494 0.108 1 526 62 62 GLY N N 107.375 0.042 1 527 63 63 GLU H H 8.179 0.007 1 528 63 63 GLU HA H 4.253 0.019 1 529 63 63 GLU HB2 H 2.226 0.013 2 530 63 63 GLU HB3 H 2.094 0.007 2 531 63 63 GLU HG2 H 2.395 0.022 1 532 63 63 GLU C C 177.033 0 1 533 63 63 GLU CA C 57.571 0.108 1 534 63 63 GLU CB C 29.846 0 1 535 63 63 GLU CG C 35.967 0.058 1 536 63 63 GLU N N 122.36 0.073 1 537 64 64 MET H H 8.402 0.008 1 538 64 64 MET HA H 4.257 0.013 1 539 64 64 MET HB2 H 2.228 0.011 1 540 64 64 MET HG2 H 1.877 0.019 1 541 64 64 MET HE H 1.764 0.008 1 542 64 64 MET C C 174.957 0 1 543 64 64 MET CA C 54.661 0.061 1 544 64 64 MET CB C 32.225 0.067 1 545 64 64 MET CG C 30.568 0 1 546 64 64 MET CE C 16.489 0.093 1 547 64 64 MET N N 115.387 0.099 1 548 65 65 ASN H H 8.116 0.007 1 549 65 65 ASN HA H 4.342 0.012 1 550 65 65 ASN HB2 H 3.018 0.006 2 551 65 65 ASN HB3 H 2.772 0.01 2 552 65 65 ASN HD21 H 7.542 0.022 1 553 65 65 ASN HD22 H 6.874 0.013 1 554 65 65 ASN C C 174.431 0 1 555 65 65 ASN CA C 53.752 0.137 1 556 65 65 ASN CB C 37.229 0.102 1 557 65 65 ASN N N 114.482 0.07 1 558 65 65 ASN ND2 N 112.243 0.106 1 559 66 66 LEU H H 7.787 0.006 1 560 66 66 LEU HA H 4.523 0.013 1 561 66 66 LEU HB2 H 1.683 0.008 2 562 66 66 LEU HB3 H 1.174 0.004 2 563 66 66 LEU HG H 1.808 0.012 1 564 66 66 LEU HD1 H 0.696 0.021 2 565 66 66 LEU HD2 H 0.761 0.006 2 566 66 66 LEU C C 176.705 0 1 567 66 66 LEU CA C 54.512 0.152 1 568 66 66 LEU CB C 43.477 0.084 1 569 66 66 LEU CD1 C 25.566 0.109 2 570 66 66 LEU CD2 C 24.739 0.076 2 571 66 66 LEU N N 119.182 0.048 1 572 67 67 SER H H 8.653 0.01 1 573 67 67 SER HA H 4.756 0.026 1 574 67 67 SER HB2 H 4.493 0.011 2 575 67 67 SER HB3 H 4.067 0.006 2 576 67 67 SER C C 175.336 0 1 577 67 67 SER CA C 55.584 0.07 1 578 67 67 SER CB C 65.832 0.164 1 579 67 67 SER N N 118.821 0.067 1 580 68 68 LYS H H 9.142 0.007 1 581 68 68 LYS HA H 4.004 0.008 1 582 68 68 LYS HB2 H 2.09 0.007 1 583 68 68 LYS HD2 H 1.487 0.007 2 584 68 68 LYS HD3 H 1.844 0.012 2 585 68 68 LYS HE2 H 3.089 0 1 586 68 68 LYS C C 178.782 0 1 587 68 68 LYS CA C 61.015 0.055 1 588 68 68 LYS CB C 32.039 0.133 1 589 68 68 LYS CG C 19.798 0 1 590 68 68 LYS CD C 26.38 0.082 1 591 68 68 LYS N N 120.759 0.082 1 592 69 69 THR H H 8.192 0.006 1 593 69 69 THR HA H 4.025 0.013 1 594 69 69 THR HB H 4.138 0.016 1 595 69 69 THR HG2 H 1.279 0.006 1 596 69 69 THR C C 176.795 0 1 597 69 69 THR CA C 65.954 0.086 1 598 69 69 THR CB C 68.163 0.092 1 599 69 69 THR CG2 C 21.484 0.082 1 600 69 69 THR N N 113.445 0.071 1 601 70 70 GLN H H 8.003 0.008 1 602 70 70 GLN HA H 4.14 0.005 1 603 70 70 GLN HB2 H 1.846 0.012 1 604 70 70 GLN HG2 H 2.421 0.015 1 605 70 70 GLN HE21 H 6.702 0.011 1 606 70 70 GLN HE22 H 7.551 0.006 1 607 70 70 GLN C C 180.078 0 1 608 70 70 GLN CA C 58.946 0.087 1 609 70 70 GLN CB C 30.105 0.047 1 610 70 70 GLN CG C 35.007 0.073 1 611 70 70 GLN N N 122.102 0.063 1 612 70 70 GLN NE2 N 111.369 0.075 1 613 71 71 LEU H H 8.236 0.008 1 614 71 71 LEU HA H 4.045 0.014 1 615 71 71 LEU HB2 H 2.137 0.01 2 616 71 71 LEU HB3 H 1.455 0.012 2 617 71 71 LEU HG H 1.797 0.013 1 618 71 71 LEU HD1 H 0.714 0.016 2 619 71 71 LEU HD2 H 0.774 0.007 2 620 71 71 LEU C C 177.709 0 1 621 71 71 LEU CA C 57.899 0.065 1 622 71 71 LEU CB C 42.001 0.077 1 623 71 71 LEU CD1 C 25.074 0.155 2 624 71 71 LEU CD2 C 23.072 0.078 2 625 71 71 LEU N N 119.624 0.092 1 626 72 72 ARG H H 8.841 0.007 1 627 72 72 ARG HA H 3.8 0.006 1 628 72 72 ARG HB2 H 1.897 0.003 1 629 72 72 ARG HG2 H 1.372 0.008 1 630 72 72 ARG HD2 H 2.862 0.015 1 631 72 72 ARG C C 179.427 0 1 632 72 72 ARG CA C 59.589 0.128 1 633 72 72 ARG CB C 29.551 0.041 1 634 72 72 ARG CG C 26.936 0.107 1 635 72 72 ARG CD C 42.46 0.067 1 636 72 72 ARG N N 119.905 0.05 1 637 73 73 SER H H 8.413 0.006 1 638 73 73 SER HA H 4.189 0.013 1 639 73 73 SER HB2 H 3.949 0.005 2 640 73 73 SER HB3 H 3.985 0.007 2 641 73 73 SER C C 176.617 0 1 642 73 73 SER CA C 61.564 0.115 1 643 73 73 SER CB C 62.284 0.09 1 644 73 73 SER N N 114.834 0.079 1 645 74 74 ALA H H 7.959 0.005 1 646 74 74 ALA HA H 4.113 0.013 1 647 74 74 ALA HB H 1.502 0.011 1 648 74 74 ALA C C 178.656 0 1 649 74 74 ALA CA C 55.028 0.088 1 650 74 74 ALA CB C 18.096 0.046 1 651 74 74 ALA N N 124.058 0.087 1 652 75 75 LEU H H 8.285 0.006 1 653 75 75 LEU HA H 4.05 0.012 1 654 75 75 LEU HB2 H 1.786 0.012 1 655 75 75 LEU HD1 H 1.028 0.016 2 656 75 75 LEU HD2 H 0.947 0.008 2 657 75 75 LEU C C 179.257 0 1 658 75 75 LEU CA C 57.685 0.069 1 659 75 75 LEU CB C 41.362 0.098 1 660 75 75 LEU CD1 C 24.658 0.082 2 661 75 75 LEU CD2 C 23.969 0.062 2 662 75 75 LEU N N 117.502 0.08 1 663 76 76 ARG H H 8.223 0.006 1 664 76 76 ARG HA H 3.974 0.019 1 665 76 76 ARG HB2 H 1.911 0.009 1 666 76 76 ARG HG2 H 1.622 0 1 667 76 76 ARG HD2 H 3.19 0.012 1 668 76 76 ARG C C 178.4 0 1 669 76 76 ARG CA C 58.981 0.021 1 670 76 76 ARG CB C 29.511 0.057 1 671 76 76 ARG CG C 27.028 0 1 672 76 76 ARG CD C 42.973 0.118 1 673 76 76 ARG N N 120.465 0.091 1 674 77 77 LEU H H 7.776 0.004 1 675 77 77 LEU HA H 4.07 0.013 1 676 77 77 LEU HB2 H 1.951 0.007 2 677 77 77 LEU HB3 H 1.757 0.016 2 678 77 77 LEU HG H 1.637 0.004 1 679 77 77 LEU HD1 H 0.907 0.007 2 680 77 77 LEU HD2 H 0.971 0.012 2 681 77 77 LEU C C 179.418 0 1 682 77 77 LEU CA C 57.81 0.049 1 683 77 77 LEU CB C 41.329 0.065 1 684 77 77 LEU CG C 26.838 0.08 1 685 77 77 LEU CD1 C 25.098 0.079 2 686 77 77 LEU CD2 C 23.65 0.108 2 687 77 77 LEU N N 120.776 0.055 1 688 78 78 TYR H H 8.668 0.005 1 689 78 78 TYR HA H 4.097 0.012 1 690 78 78 TYR HB3 H 3.162 0.014 1 691 78 78 TYR HD1 H 7.017 0.006 1 692 78 78 TYR HD2 H 7.017 0.006 1 693 78 78 TYR HE1 H 7.273 0.007 1 694 78 78 TYR HE2 H 7.273 0.007 1 695 78 78 TYR HH H 10.708 0.004 1 696 78 78 TYR C C 178.022 0 1 697 78 78 TYR CA C 62.065 0.098 1 698 78 78 TYR CB C 39.264 0.133 1 699 78 78 TYR CD1 C 132.514 0.128 1 700 78 78 TYR CD2 C 132.514 0.128 1 701 78 78 TYR CE1 C 117.792 0.121 1 702 78 78 TYR CE2 C 117.792 0.121 1 703 78 78 TYR N N 120.129 0.087 1 704 79 79 THR H H 8.289 0.009 1 705 79 79 THR HA H 3.237 0.011 1 706 79 79 THR HB H 4.119 0.007 1 707 79 79 THR HG2 H 0.988 0.008 1 708 79 79 THR C C 173.936 0 1 709 79 79 THR CA C 62.119 0.095 1 710 79 79 THR CB C 69.09 0.078 1 711 79 79 THR CG2 C 21.423 0.101 1 712 79 79 THR N N 104.48 0.058 1 713 80 80 SER H H 7.356 0.006 1 714 80 80 SER HA H 4.686 0.013 1 715 80 80 SER HB2 H 4.006 0.009 1 716 80 80 SER C C 173.762 0 1 717 80 80 SER CA C 57.604 0.05 1 718 80 80 SER CB C 63.815 0.037 1 719 80 80 SER N N 112.69 0.083 1 720 81 81 SER H H 7.246 0.008 1 721 81 81 SER HA H 4.439 0.008 1 722 81 81 SER HB2 H 4.234 0.01 2 723 81 81 SER HB3 H 4.126 0.015 2 724 81 81 SER C C 174.449 0 1 725 81 81 SER CA C 57.756 0.086 1 726 81 81 SER CB C 64.161 0.097 1 727 81 81 SER N N 117.611 0.08 1 728 82 82 TRP H H 8.915 0.007 1 729 82 82 TRP HA H 4.251 0.01 1 730 82 82 TRP HB3 H 3.289 0.015 1 731 82 82 TRP HD1 H 7.258 0.01 1 732 82 82 TRP HE1 H 10.033 0.004 1 733 82 82 TRP HE3 H 7.064 0.008 1 734 82 82 TRP HZ2 H 7.299 0.01 1 735 82 82 TRP HZ3 H 7.501 0.018 1 736 82 82 TRP HH2 H 7.087 0.013 1 737 82 82 TRP C C 177.437 0 1 738 82 82 TRP CA C 60.311 0.136 1 739 82 82 TRP CB C 27.711 0.088 1 740 82 82 TRP CD1 C 125.976 0.055 1 741 82 82 TRP CE3 C 121.362 0.082 1 742 82 82 TRP CZ2 C 113.92 0.143 1 743 82 82 TRP CZ3 C 120.447 0.042 1 744 82 82 TRP CH2 C 124.135 0.098 1 745 82 82 TRP N N 123.936 0.089 1 746 82 82 TRP NE1 N 128.463 0.07 1 747 83 83 ARG H H 8.319 0.007 1 748 83 83 ARG HA H 3.984 0.022 1 749 83 83 ARG HB2 H 1.863 0.015 2 750 83 83 ARG HB3 H 1.633 0.022 2 751 83 83 ARG HG2 H 1.4 0.012 1 752 83 83 ARG HD2 H 3.461 0.009 2 753 83 83 ARG HD3 H 3.193 0 2 754 83 83 ARG C C 177.343 0 1 755 83 83 ARG CA C 58.63 0.106 1 756 83 83 ARG CB C 28.797 0.138 1 757 83 83 ARG CG C 27.02 0.013 1 758 83 83 ARG CD C 42.831 0.066 1 759 83 83 ARG N N 114.783 0.072 1 760 84 84 TYR H H 7.571 0.009 1 761 84 84 TYR HA H 3.889 0.012 1 762 84 84 TYR HB2 H 2.927 0.006 2 763 84 84 TYR HB3 H 2.503 0.005 2 764 84 84 TYR HD1 H 6.764 0.01 1 765 84 84 TYR HD2 H 6.764 0.01 1 766 84 84 TYR HE1 H 7.019 0.006 1 767 84 84 TYR HE2 H 7.019 0.006 1 768 84 84 TYR C C 177.596 0 1 769 84 84 TYR CA C 61.084 0.098 1 770 84 84 TYR CB C 39.112 0.078 1 771 84 84 TYR CD1 C 133.312 0.096 1 772 84 84 TYR CD2 C 133.312 0.096 1 773 84 84 TYR CE1 C 117.592 0.133 1 774 84 84 TYR CE2 C 117.592 0.133 1 775 84 84 TYR N N 120.684 0.086 1 776 85 85 LEU H H 8.144 0.009 1 777 85 85 LEU HA H 3.927 0.014 1 778 85 85 LEU HB2 H 1.232 0.018 2 779 85 85 LEU HB3 H 1.795 0.021 2 780 85 85 LEU HD1 H 1.029 0.012 2 781 85 85 LEU HD2 H 0.781 0.013 2 782 85 85 LEU C C 180.119 0 1 783 85 85 LEU CA C 57.65 0.115 1 784 85 85 LEU CB C 41.639 0.114 1 785 85 85 LEU CD1 C 22.385 0.127 2 786 85 85 LEU CD2 C 25.255 0.093 2 787 85 85 LEU N N 118.837 0.063 1 788 86 86 TYR H H 8.624 0.007 1 789 86 86 TYR HA H 4.15 0.008 1 790 86 86 TYR HB2 H 2.827 0.013 2 791 86 86 TYR HB3 H 2.575 0.006 2 792 86 86 TYR HD1 H 7.038 0.005 1 793 86 86 TYR HD2 H 7.038 0.005 1 794 86 86 TYR HE1 H 6.808 0.005 1 795 86 86 TYR HE2 H 6.808 0.005 1 796 86 86 TYR C C 176.963 0 1 797 86 86 TYR CA C 59.591 0.152 1 798 86 86 TYR CB C 37.734 0.083 1 799 86 86 TYR CD1 C 132.521 0.168 1 800 86 86 TYR CD2 C 132.521 0.168 1 801 86 86 TYR CE1 C 117.407 0.107 1 802 86 86 TYR CE2 C 117.407 0.107 1 803 86 86 TYR N N 117.123 0.062 1 804 87 87 GLY H H 7.417 0.006 1 805 87 87 GLY HA2 H 3.773 0.012 2 806 87 87 GLY HA3 H 3.993 0.012 2 807 87 87 GLY C C 174.094 0 1 808 87 87 GLY CA C 44.937 0.074 1 809 87 87 GLY N N 104.455 0.063 1 810 88 88 VAL H H 7.022 0.004 1 811 88 88 VAL HA H 3.621 0.012 1 812 88 88 VAL HB H 2.174 0.008 1 813 88 88 VAL HG1 H 0.834 0.021 2 814 88 88 VAL HG2 H 0.738 0.007 2 815 88 88 VAL C C 172.988 0 1 816 88 88 VAL CA C 62.003 0.086 1 817 88 88 VAL CB C 29.101 0.017 1 818 88 88 VAL N N 121.504 0.061 1 819 89 89 LYS H H 7.022 0.007 1 820 89 89 LYS CA C 52.641 0 1 821 89 89 LYS CB C 33.125 0 1 822 89 89 LYS N N 124.049 0.084 1 823 90 90 PRO HA H 4.188 0.008 1 824 90 90 PRO HB2 H 2.306 0.018 2 825 90 90 PRO HB3 H 1.932 0.017 2 826 90 90 PRO C C 177.949 0 1 827 90 90 PRO CA C 63.604 0.096 1 828 90 90 PRO CB C 31.115 0.058 1 829 90 90 PRO CG C 27.665 0 1 830 91 91 GLY H H 9.01 0.008 1 831 91 91 GLY HA2 H 3.748 0.018 2 832 91 91 GLY HA3 H 4.214 0.023 2 833 91 91 GLY C C 173.954 0 1 834 91 91 GLY CA C 44.81 0.117 1 835 91 91 GLY N N 112.702 0.049 1 836 92 92 ALA H H 7.851 0.008 1 837 92 92 ALA HA H 4.454 0.005 1 838 92 92 ALA HB H 1.487 0.005 1 839 92 92 ALA C C 176.337 0 1 840 92 92 ALA CA C 52.01 0.052 1 841 92 92 ALA CB C 19.809 0.061 1 842 92 92 ALA N N 122.487 0.077 1 843 93 93 THR H H 8.202 0.004 1 844 93 93 THR HA H 4.647 0.009 1 845 93 93 THR HB H 3.981 0.008 1 846 93 93 THR HG2 H 1.267 0.007 1 847 93 93 THR C C 174.401 0 1 848 93 93 THR CA C 61.08 0.076 1 849 93 93 THR CB C 70.575 0.135 1 850 93 93 THR CG2 C 21.47 0.107 1 851 93 93 THR N N 114.524 0.082 1 852 94 94 ARG H H 8.46 0.005 1 853 94 94 ARG HA H 4.503 0 1 854 94 94 ARG HB2 H 1.122 0.015 2 855 94 94 ARG HB3 H 1.422 0.019 2 856 94 94 ARG HD2 H 3.007 0.014 1 857 94 94 ARG C C 176.399 0 1 858 94 94 ARG CA C 55.087 0.054 1 859 94 94 ARG CB C 31.042 0.082 1 860 94 94 ARG CG C 28.66 0 1 861 94 94 ARG N N 122.865 0.073 1 862 95 95 VAL H H 8.593 0.007 1 863 95 95 VAL HA H 5.207 0.007 1 864 95 95 VAL HB H 1.845 0.008 1 865 95 95 VAL HG1 H 0.793 0.009 2 866 95 95 VAL HG2 H 1.01 0.011 2 867 95 95 VAL C C 174.28 0 1 868 95 95 VAL CA C 58.692 0.103 1 869 95 95 VAL CB C 35.858 0.069 1 870 95 95 VAL CG1 C 20.855 0.14 2 871 95 95 VAL CG2 C 19.366 0.104 2 872 95 95 VAL N N 114.557 0.062 1 873 96 96 ASP H H 7.78 0.005 1 874 96 96 ASP HA H 4.554 0.007 1 875 96 96 ASP C C 177.619 0 1 876 96 96 ASP CA C 50.504 0.096 1 877 96 96 ASP CB C 41.091 0.282 1 878 96 96 ASP N N 121.743 0.063 1 879 97 97 LEU H H 8.195 0.006 1 880 97 97 LEU HA H 3.96 0.012 1 881 97 97 LEU HB2 H 0.942 0.011 2 882 97 97 LEU HB3 H 1.33 0.013 2 883 97 97 LEU HG H 1.636 0.008 1 884 97 97 LEU HD1 H 0.312 0.009 2 885 97 97 LEU HD2 H 0.339 0.007 2 886 97 97 LEU C C 177.312 0 1 887 97 97 LEU CA C 57.527 0.136 1 888 97 97 LEU CB C 41.077 0.089 1 889 97 97 LEU CG C 25.859 0.043 1 890 97 97 LEU CD1 C 25.347 0.088 2 891 97 97 LEU CD2 C 22.552 0.094 2 892 97 97 LEU N N 114.121 0.067 1 893 98 98 ASP H H 7.585 0.005 1 894 98 98 ASP HA H 4.835 0.018 1 895 98 98 ASP HB2 H 2.503 0.009 2 896 98 98 ASP HB3 H 2.946 0.007 2 897 98 98 ASP C C 176.109 0 1 898 98 98 ASP CA C 54.002 0.087 1 899 98 98 ASP CB C 42.32 0.125 1 900 98 98 ASP N N 112.246 0.094 1 901 99 99 GLY H H 8.335 0.008 1 902 99 99 GLY HA2 H 4.13 0.017 2 903 99 99 GLY HA3 H 3.454 0.006 2 904 99 99 GLY C C 173.928 0 1 905 99 99 GLY CA C 45.15 0.13 1 906 99 99 GLY N N 107.647 0.075 1 907 100 100 ASN H H 8.656 0.005 1 908 100 100 ASN HA H 4.883 0.01 1 909 100 100 ASN HB2 H 2.612 0.016 2 910 100 100 ASN HB3 H 2.92 0.009 2 911 100 100 ASN HD21 H 7.253 0.004 1 912 100 100 ASN HD22 H 8.434 0.006 1 913 100 100 ASN CA C 51.398 0.025 1 914 100 100 ASN CB C 37.264 0.101 1 915 100 100 ASN N N 121.233 0.061 1 916 100 100 ASN ND2 N 118.011 0.046 1 917 101 101 PRO HA H 4.876 0.007 1 918 101 101 PRO HB2 H 2.093 0.01 2 919 101 101 PRO HB3 H 2.239 0.009 2 920 101 101 PRO HG2 H 2.311 0.016 2 921 101 101 PRO HG3 H 2.034 0.008 2 922 101 101 PRO HD2 H 3.909 0.011 2 923 101 101 PRO HD3 H 3.805 0.014 2 924 101 101 PRO C C 178.78 0 1 925 101 101 PRO CA C 62.281 0.028 1 926 101 101 PRO CB C 31.961 0.108 1 927 101 101 PRO CG C 27.449 0.148 1 928 101 101 PRO CD C 50.433 0.097 1 929 102 102 CYS H H 8.817 0.008 1 930 102 102 CYS HA H 4.79 0.011 1 931 102 102 CYS HB2 H 2.583 0.003 2 932 102 102 CYS HB3 H 2.914 0.009 2 933 102 102 CYS C C 173.93 0 1 934 102 102 CYS CA C 57.368 0.093 1 935 102 102 CYS CB C 27.665 0.126 1 936 102 102 CYS N N 120.993 0.095 1 937 103 103 GLY H H 8.05 0.006 1 938 103 103 GLY HA2 H 3.783 0.014 2 939 103 103 GLY HA3 H 4.412 0.007 2 940 103 103 GLY C C 172.515 0 1 941 103 103 GLY CA C 44.386 0.093 1 942 103 103 GLY N N 110.315 0.062 1 943 104 104 GLU H H 8.422 0.005 1 944 104 104 GLU HA H 4.793 0.011 1 945 104 104 GLU HB2 H 1.953 0.019 1 946 104 104 GLU HG2 H 2.277 0.023 1 947 104 104 GLU C C 177.185 0 1 948 104 104 GLU CA C 55.224 0.041 1 949 104 104 GLU CB C 31.357 0.054 1 950 104 104 GLU CG C 35.973 0.045 1 951 104 104 GLU N N 119.941 0.072 1 952 105 105 LEU H H 8.536 0.006 1 953 105 105 LEU HA H 4.334 0.015 1 954 105 105 LEU HB2 H 1.806 0.011 2 955 105 105 LEU HB3 H 1.483 0.009 2 956 105 105 LEU HG H 2.002 0.011 1 957 105 105 LEU HD1 H 0.932 0.016 2 958 105 105 LEU HD2 H 0.733 0.009 2 959 105 105 LEU C C 176.555 0 1 960 105 105 LEU CA C 54.231 0.095 1 961 105 105 LEU CB C 42.137 0.087 1 962 105 105 LEU CD1 C 26.726 0.11 2 963 105 105 LEU CD2 C 23.371 0.083 2 964 105 105 LEU N N 123.662 0.107 1 965 106 106 ASP H H 8.665 0.023 1 966 106 106 ASP HA H 4.827 0.009 1 967 106 106 ASP HB2 H 3.034 0.016 2 968 106 106 ASP HB3 H 2.76 0.006 2 969 106 106 ASP C C 176.15 0 1 970 106 106 ASP CA C 52.089 0.009 1 971 106 106 ASP CB C 41.903 0.119 1 972 106 106 ASP N N 122.541 0.07 1 973 107 107 GLU H H 8.815 0.006 1 974 107 107 GLU HA H 4.013 0.006 1 975 107 107 GLU HB2 H 2.079 0.003 1 976 107 107 GLU HG2 H 2.363 0.003 1 977 107 107 GLU C C 178.451 0 1 978 107 107 GLU CA C 59.112 0.128 1 979 107 107 GLU CB C 29.162 0.075 1 980 107 107 GLU CG C 35.861 0.057 1 981 107 107 GLU N N 119.965 0.048 1 982 108 108 GLN H H 8.644 0.008 1 983 108 108 GLN HA H 4.116 0.009 1 984 108 108 GLN HB2 H 1.978 0.012 2 985 108 108 GLN HB3 H 2.083 0.004 2 986 108 108 GLN HG2 H 2.299 0.002 1 987 108 108 GLN C C 178.362 0 1 988 108 108 GLN CA C 58.454 0.088 1 989 108 108 GLN CB C 27.755 0.111 1 990 108 108 GLN CG C 33.851 0.034 1 991 108 108 GLN N N 118.465 0.049 1 992 109 109 HIS H H 8.144 0.006 1 993 109 109 HIS HA H 4.404 0.009 1 994 109 109 HIS HB2 H 3.232 0.015 1 995 109 109 HIS HD2 H 7.794 0 1 996 109 109 HIS C C 177.88 0 1 997 109 109 HIS CA C 59.494 0.105 1 998 109 109 HIS CB C 29.392 0.138 1 999 109 109 HIS N N 118.177 0.064 1 1000 110 110 VAL H H 7.9 0.011 1 1001 110 110 VAL HA H 3.741 0.013 1 1002 110 110 VAL HB H 2.189 0.011 1 1003 110 110 VAL HG1 H 0.835 0.008 2 1004 110 110 VAL HG2 H 0.845 0.005 2 1005 110 110 VAL C C 177.423 0 1 1006 110 110 VAL CA C 65.474 0.098 1 1007 110 110 VAL CB C 31.566 0.061 1 1008 110 110 VAL N N 120.939 0.079 1 1009 111 111 GLU H H 8.426 0.01 1 1010 111 111 GLU HA H 4.148 0.006 1 1011 111 111 GLU HB2 H 2.063 0.016 2 1012 111 111 GLU HB3 H 2.335 0.003 2 1013 111 111 GLU HG2 H 2.374 0.009 1 1014 111 111 GLU C C 178.411 0 1 1015 111 111 GLU CA C 58.646 0.076 1 1016 111 111 GLU CB C 28.997 0.107 1 1017 111 111 GLU CG C 35.509 0 1 1018 111 111 GLU N N 120.653 0.094 1 1019 112 112 HIS H H 8.179 0.011 1 1020 112 112 HIS HA H 4.428 0.008 1 1021 112 112 HIS HB2 H 3.299 0.008 1 1022 112 112 HIS HD2 H 7.229 0 1 1023 112 112 HIS C C 177.019 0 1 1024 112 112 HIS CA C 58.557 0.123 1 1025 112 112 HIS CB C 29.27 0.143 1 1026 112 112 HIS N N 117.463 0.053 1 1027 113 113 ALA H H 7.939 0.008 1 1028 113 113 ALA HA H 4.263 0.011 1 1029 113 113 ALA HB H 1.652 0.006 1 1030 113 113 ALA C C 178.88 0 1 1031 113 113 ALA CA C 54.684 0.064 1 1032 113 113 ALA CB C 18.475 0.058 1 1033 113 113 ALA N N 122.053 0.08 1 1034 114 114 ARG H H 8.295 0.008 1 1035 114 114 ARG HA H 4.031 0.017 1 1036 114 114 ARG HB2 H 1.934 0.02 1 1037 114 114 ARG C C 179.002 0 1 1038 114 114 ARG CA C 59.003 0.081 1 1039 114 114 ARG CB C 29.631 0.091 1 1040 114 114 ARG CG C 27.213 0 1 1041 114 114 ARG N N 118.199 0.076 1 1042 115 115 LYS H H 8.155 0.004 1 1043 115 115 LYS HA H 4.108 0.005 1 1044 115 115 LYS HB2 H 1.939 0.004 1 1045 115 115 LYS HG2 H 1.474 0.002 2 1046 115 115 LYS HG3 H 1.455 0.008 2 1047 115 115 LYS HE2 H 3.248 0 1 1048 115 115 LYS C C 178.667 0 1 1049 115 115 LYS CA C 58.558 0.106 1 1050 115 115 LYS CB C 31.786 0.068 1 1051 115 115 LYS CG C 24.76 0.042 1 1052 115 115 LYS N N 119.758 0.071 1 1053 116 116 GLN H H 8.063 0.005 1 1054 116 116 GLN HA H 4.107 0.006 1 1055 116 116 GLN HG2 H 2.308 0.016 1 1056 116 116 GLN HE21 H 7.344 0.004 1 1057 116 116 GLN HE22 H 6.853 0.003 1 1058 116 116 GLN C C 178.921 0 1 1059 116 116 GLN CA C 58.424 0.098 1 1060 116 116 GLN CB C 28.961 0.086 1 1061 116 116 GLN CG C 33.877 0.076 1 1062 116 116 GLN N N 118.987 0.063 1 1063 116 116 GLN NE2 N 110.72 0.043 1 1064 117 117 LEU H H 8.272 0.011 1 1065 117 117 LEU HA H 3.986 0.015 1 1066 117 117 LEU HB2 H 1.203 0.018 2 1067 117 117 LEU HB3 H 1.751 0.02 2 1068 117 117 LEU HG H 1.53 0.012 1 1069 117 117 LEU HD1 H 0.635 0.007 1 1070 117 117 LEU C C 178.432 0 1 1071 117 117 LEU CA C 57.38 0.081 1 1072 117 117 LEU CB C 41.666 0.09 1 1073 117 117 LEU CG C 26.652 0.079 1 1074 117 117 LEU CD1 C 23.923 0.083 2 1075 117 117 LEU CD2 C 24.126 0 2 1076 117 117 LEU N N 121.573 0.057 1 1077 118 118 GLU H H 8.212 0.003 1 1078 118 118 GLU HA H 4.013 0.009 1 1079 118 118 GLU HG2 H 2.495 0 1 1080 118 118 GLU C C 179.424 0 1 1081 118 118 GLU CA C 58.783 0.131 1 1082 118 118 GLU CB C 29.274 0.009 1 1083 118 118 GLU N N 119.311 0.061 1 1084 119 119 GLU H H 8.274 0.005 1 1085 119 119 GLU HA H 4.122 0.008 1 1086 119 119 GLU HB2 H 2.132 0.015 2 1087 119 119 GLU HB3 H 2.332 0.006 2 1088 119 119 GLU HG2 H 2.461 0.023 1 1089 119 119 GLU C C 178.331 0 1 1090 119 119 GLU CA C 58.544 0.057 1 1091 119 119 GLU CB C 29.408 0.058 1 1092 119 119 GLU CG C 36.119 0.118 1 1093 119 119 GLU N N 119.886 0.087 1 1094 120 120 ALA H H 8.044 0.006 1 1095 120 120 ALA HA H 4.236 0.016 1 1096 120 120 ALA HB H 1.549 0.007 1 1097 120 120 ALA C C 179.984 0 1 1098 120 120 ALA CA C 54.289 0.134 1 1099 120 120 ALA CB C 18.075 0.068 1 1100 120 120 ALA N N 122.321 0.071 1 1101 121 121 LYS H H 8.211 0.004 1 1102 121 121 LYS HA H 4.086 0.014 1 1103 121 121 LYS HB2 H 1.864 0.005 2 1104 121 121 LYS HB3 H 1.587 0.003 2 1105 121 121 LYS HG2 H 1.257 0.007 2 1106 121 121 LYS HG3 H 1.419 0.007 2 1107 121 121 LYS HD2 H 1.599 0.004 1 1108 121 121 LYS HE2 H 2.849 0.011 1 1109 121 121 LYS C C 178.17 0 1 1110 121 121 LYS CA C 58.49 0.113 1 1111 121 121 LYS CB C 32.13 0.058 1 1112 121 121 LYS CG C 24.849 0.065 1 1113 121 121 LYS CD C 29.126 0.083 1 1114 121 121 LYS CE C 41.761 0.059 1 1115 121 121 LYS N N 118.342 0.071 1 1116 122 122 ALA H H 7.891 0.006 1 1117 122 122 ALA HA H 4.239 0.006 1 1118 122 122 ALA HB H 1.505 0.008 1 1119 122 122 ALA C C 179.342 0 1 1120 122 122 ALA CA C 53.704 0.076 1 1121 122 122 ALA CB C 18.026 0.074 1 1122 122 122 ALA N N 121.476 0.088 1 1123 123 123 ARG H H 7.923 0.007 1 1124 123 123 ARG HA H 4.261 0.005 1 1125 123 123 ARG HB2 H 1.979 0.007 2 1126 123 123 ARG HB3 H 1.712 0.022 2 1127 123 123 ARG HG2 H 1.82 0.011 1 1128 123 123 ARG HD2 H 3.26 0.011 1 1129 123 123 ARG C C 177.733 0 1 1130 123 123 ARG CA C 57.598 0.134 1 1131 123 123 ARG CB C 30.132 0.066 1 1132 123 123 ARG CG C 27.057 0.166 1 1133 123 123 ARG CD C 43.115 0.077 1 1134 123 123 ARG N N 118.575 0.05 1 1135 124 124 VAL H H 7.872 0.004 1 1136 124 124 VAL HA H 4.02 0.009 1 1137 124 124 VAL HB H 2.228 0.007 1 1138 124 124 VAL HG1 H 1.005 0.009 2 1139 124 124 VAL HG2 H 1.13 0.008 2 1140 124 124 VAL C C 177.382 0 1 1141 124 124 VAL CA C 63.796 0.199 1 1142 124 124 VAL CB C 31.862 0.14 1 1143 124 124 VAL CG1 C 20.901 0.096 2 1144 124 124 VAL CG2 C 21.422 0.088 2 1145 124 124 VAL N N 119.177 0.038 1 1146 125 125 GLN H H 8.185 0.006 1 1147 125 125 GLN HA H 4.239 0.013 1 1148 125 125 GLN HB2 H 2.127 0.014 1 1149 125 125 GLN HG2 H 2.457 0.013 1 1150 125 125 GLN C C 176.739 0 1 1151 125 125 GLN CA C 56.834 0.124 1 1152 125 125 GLN CB C 28.669 0.072 1 1153 125 125 GLN CG C 33.66 0.024 1 1154 125 125 GLN N N 121.108 0.087 1 1155 126 126 ALA H H 8.122 0.005 1 1156 126 126 ALA HA H 4.284 0.012 1 1157 126 126 ALA HB H 1.481 0.005 1 1158 126 126 ALA C C 178.343 0 1 1159 126 126 ALA CA C 53.081 0.017 1 1160 126 126 ALA CB C 18.45 0.103 1 1161 126 126 ALA N N 123.023 0.091 1 1162 127 127 GLN H H 8.14 0.007 1 1163 127 127 GLN HA H 4.28 0.008 1 1164 127 127 GLN HB2 H 2.137 0.012 1 1165 127 127 GLN HG2 H 2.463 0.011 1 1166 127 127 GLN C C 176.552 0 1 1167 127 127 GLN CA C 56.258 0.118 1 1168 127 127 GLN CB C 28.85 0.036 1 1169 127 127 GLN CG C 33.765 0 1 1170 127 127 GLN N N 118.196 0.064 1 1171 128 128 ARG H H 8.199 0.012 1 1172 128 128 ARG HA H 4.284 0.01 1 1173 128 128 ARG HB2 H 1.898 0.016 1 1174 128 128 ARG HG2 H 1.698 0.01 1 1175 128 128 ARG HD2 H 3.221 0.013 1 1176 128 128 ARG C C 176.433 0 1 1177 128 128 ARG CA C 56.3 0.057 1 1178 128 128 ARG CB C 30.322 0.094 1 1179 128 128 ARG CG C 26.92 0.051 1 1180 128 128 ARG CD C 43.238 0.06 1 1181 128 128 ARG N N 120.937 0.099 1 1182 129 129 ALA H H 8.241 0.006 1 1183 129 129 ALA HA H 4.305 0.01 1 1184 129 129 ALA HB H 1.45 0.012 1 1185 129 129 ALA C C 177.969 0 1 1186 129 129 ALA CA C 52.652 0.09 1 1187 129 129 ALA CB C 18.705 0.073 1 1188 129 129 ALA N N 124.087 0.08 1 1189 130 130 GLU H H 8.31 0.005 1 1190 130 130 GLU HA H 4.273 0.013 1 1191 130 130 GLU HB2 H 2.032 0.006 1 1192 130 130 GLU HG2 H 2.315 0.011 1 1193 130 130 GLU C C 176.525 0 1 1194 130 130 GLU CA C 56.568 0.032 1 1195 130 130 GLU CB C 29.821 0.021 1 1196 130 130 GLU CG C 35.942 0.031 1 1197 130 130 GLU N N 119.038 0.056 1 1198 131 131 GLN H H 8.265 0.008 1 1199 131 131 GLN HA H 4.333 0.007 1 1200 131 131 GLN HB2 H 2.035 0.024 2 1201 131 131 GLN HB3 H 2.125 0 2 1202 131 131 GLN HG2 H 2.401 0.005 1 1203 131 131 GLN C C 175.639 0 1 1204 131 131 GLN CA C 55.629 0.068 1 1205 131 131 GLN CB C 29.233 0.04 1 1206 131 131 GLN CG C 33.599 0.022 1 1207 131 131 GLN N N 120.195 0.055 1 1208 132 132 GLN H H 8.341 0.004 1 1209 132 132 GLN HA H 4.339 0.007 1 1210 132 132 GLN HB2 H 2.02 0.011 2 1211 132 132 GLN HB3 H 2.136 0.013 2 1212 132 132 GLN HG2 H 2.397 0.006 1 1213 132 132 GLN C C 174.559 0 1 1214 132 132 GLN CA C 55.467 0.091 1 1215 132 132 GLN CB C 29.352 0.068 1 1216 132 132 GLN CG C 33.57 0.029 1 1217 132 132 GLN N N 121.752 0.041 1 1218 133 133 ALA H H 8.054 0.004 1 1219 133 133 ALA HA H 4.147 0.006 1 1220 133 133 ALA HB H 1.359 0.005 1 1221 133 133 ALA CA C 53.612 0.072 1 1222 133 133 ALA CB C 19.635 0.151 1 1223 133 133 ALA N N 131.165 0.089 1 stop_ save_