data_34480 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Legionella pneumophila NttA ; _BMRB_accession_number 34480 _BMRB_flat_file_name bmr34480.str _Entry_type original _Submission_date 2020-01-16 _Accession_date 2020-01-16 _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 Portlock T. J. . 2 Garnett J. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 648 "13C chemical shifts" 485 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-15 update BMRB 'update entry citation' 2020-07-20 original author 'original release' stop_ _Original_release_date 2020-07-19 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure, Dynamics and Cellular Insight Into Novel Substrates of the Legionella pneumophila Type II Secretion System ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32656228 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Portlock Theo J. . 2 Tyson Jessica Y. . 3 Dantu Sarath C. . 4 Rehman Saima . . 5 White Richard C. . 6 McIntire Ian E. . 7 Sewell Lee . . 8 Richardson Katherine . . 9 Shaw Rosie . . 10 Pandini Alessandro . . 11 Cianciotto Nicholas P. . 12 Garnett James A. . stop_ _Journal_abbreviation 'Front. Mol. Biosci.' _Journal_name_full 'Frontiers in molecular biosciences' _Journal_volume 7 _Journal_issue . _Journal_ISSN 2296-889X _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 112 _Page_last 112 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Uncharacterized protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_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 13333.118 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 116 _Mol_residue_sequence ; MAHHHHHHVDDDDKMEDTAN PNEMTKDAWLNSMTPLLPDL ICKGFIQDPDLKKRFDEIKM TYEQCVTLIPESTKKCQDEL YASMPDKINSETAGTWGRSL GECIGKDFAEKHLIPK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -14 MET 2 -13 ALA 3 -12 HIS 4 -11 HIS 5 -10 HIS 6 -9 HIS 7 -8 HIS 8 -7 HIS 9 -6 VAL 10 -5 ASP 11 -4 ASP 12 -3 ASP 13 -2 ASP 14 -1 LYS 15 0 MET 16 1 GLU 17 2 ASP 18 3 THR 19 4 ALA 20 5 ASN 21 6 PRO 22 7 ASN 23 8 GLU 24 9 MET 25 10 THR 26 11 LYS 27 12 ASP 28 13 ALA 29 14 TRP 30 15 LEU 31 16 ASN 32 17 SER 33 18 MET 34 19 THR 35 20 PRO 36 21 LEU 37 22 LEU 38 23 PRO 39 24 ASP 40 25 LEU 41 26 ILE 42 27 CYS 43 28 LYS 44 29 GLY 45 30 PHE 46 31 ILE 47 32 GLN 48 33 ASP 49 34 PRO 50 35 ASP 51 36 LEU 52 37 LYS 53 38 LYS 54 39 ARG 55 40 PHE 56 41 ASP 57 42 GLU 58 43 ILE 59 44 LYS 60 45 MET 61 46 THR 62 47 TYR 63 48 GLU 64 49 GLN 65 50 CYS 66 51 VAL 67 52 THR 68 53 LEU 69 54 ILE 70 55 PRO 71 56 GLU 72 57 SER 73 58 THR 74 59 LYS 75 60 LYS 76 61 CYS 77 62 GLN 78 63 ASP 79 64 GLU 80 65 LEU 81 66 TYR 82 67 ALA 83 68 SER 84 69 MET 85 70 PRO 86 71 ASP 87 72 LYS 88 73 ILE 89 74 ASN 90 75 SER 91 76 GLU 92 77 THR 93 78 ALA 94 79 GLY 95 80 THR 96 81 TRP 97 82 GLY 98 83 ARG 99 84 SER 100 85 LEU 101 86 GLY 102 87 GLU 103 88 CYS 104 89 ILE 105 90 GLY 106 91 LYS 107 92 ASP 108 93 PHE 109 94 ALA 110 95 GLU 111 96 LYS 112 97 HIS 113 98 LEU 114 99 ILE 115 100 PRO 116 101 LYS 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 _Details $entity_1 'Legionella pneumophila' 446 Bacteria . Legionella pneumophila ; C3926_06540, C3927_06155, D7214_02725, DI056_01550, DI105_01550, ERS240541_00078, ERS253249_02720, NCTC12000_01505, NCTC12024_01284 ; stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.4 mM [U-99% 13C; U-99% 15N] NttA, 50 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.4 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name ARIA _Version . 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 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 700 _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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.0 . pH pressure 1 . atm temperature 310 . 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 DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HCCH-TOCSY' '3D CCH-TOCSY' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name unit_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 -7 8 HIS HA H 4.594 0.027 1 2 -7 8 HIS HB2 H 3.000 0.021 1 3 -7 8 HIS HB3 H 3.000 0.021 1 4 -7 8 HIS C C 174.821 0.0 1 5 -7 8 HIS CA C 56.389 . 1 6 -7 8 HIS CB C 30.983 0.001 1 7 -6 9 VAL H H 7.979 0.014 1 8 -6 9 VAL HA H 4.086 0.009 1 9 -6 9 VAL HB H 2.022 0.013 1 10 -6 9 VAL HG1 H 0.860 0.016 2 11 -6 9 VAL HG2 H 0.860 0.016 2 12 -6 9 VAL C C 175.484 0.0 1 13 -6 9 VAL CA C 61.135 0.021 1 14 -6 9 VAL CB C 32.484 0.365 1 15 -6 9 VAL CG1 C 21.292 . 2 16 -6 9 VAL CG2 C 21.370 . 2 17 -6 9 VAL N N 121.648 0.115 1 18 -5 10 ASP H H 8.368 0.037 1 19 -5 10 ASP HA H 4.572 0.048 1 20 -5 10 ASP HB2 H 2.594 0.03 2 21 -5 10 ASP HB3 H 2.737 0.021 2 22 -5 10 ASP C C 175.984 0.0 1 23 -5 10 ASP CA C 54.707 0.0 1 24 -5 10 ASP CB C 41.124 0.336 1 25 -5 10 ASP N N 123.581 0.018 1 26 -4 11 ASP H H 8.251 0.027 1 27 -4 11 ASP HA H 4.528 . 1 28 -4 11 ASP HB2 H 2.645 0.018 1 29 -4 11 ASP HB3 H 2.645 0.018 1 30 -4 11 ASP C C 176.268 . 1 31 -4 11 ASP CA C 54.571 0.0 1 32 -4 11 ASP CB C 41.187 0.004 1 33 -4 11 ASP N N 120.441 0.036 1 34 -3 12 ASP H H 8.255 0.029 1 35 -3 12 ASP HA H 4.526 . 1 36 -3 12 ASP HB2 H 2.633 0.025 1 37 -3 12 ASP HB3 H 2.633 0.025 1 38 -3 12 ASP C C 176.200 . 1 39 -3 12 ASP CA C 54.707 0.0 1 40 -3 12 ASP CB C 41.187 0.004 1 41 -3 12 ASP N N 120.441 0.036 1 42 -2 13 ASP H H 8.204 0.013 1 43 -2 13 ASP HA H 4.621 . 1 44 -2 13 ASP HB2 H 2.672 0.006 2 45 -2 13 ASP HB3 H 2.665 0.014 2 46 -2 13 ASP C C 176.133 0.0 1 47 -2 13 ASP CA C 54.585 0.0 1 48 -2 13 ASP CB C 41.079 0.049 1 49 -2 13 ASP N N 120.489 0.041 1 50 -1 14 LYS H H 8.057 0.025 1 51 -1 14 LYS HA H 4.302 0.03 1 52 -1 14 LYS HB2 H 1.792 0.018 2 53 -1 14 LYS HB3 H 1.947 0.021 2 54 -1 14 LYS HG2 H 1.412 0.01 2 55 -1 14 LYS HG3 H 1.416 0.01 2 56 -1 14 LYS HD2 H 1.542 0.024 2 57 -1 14 LYS HD3 H 1.547 0.029 2 58 -1 14 LYS HE2 H 3.098 0.017 2 59 -1 14 LYS HE3 H 3.092 0.021 2 60 -1 14 LYS C C 176.633 0.0 1 61 -1 14 LYS CA C 56.548 0.224 1 62 -1 14 LYS CB C 32.527 0.475 1 63 -1 14 LYS CG C 24.855 . 1 64 -1 14 LYS CD C 28.828 0.377 1 65 -1 14 LYS CE C 42.629 0.053 1 66 -1 14 LYS N N 120.762 0.087 1 67 0 15 MET H H 8.287 0.014 1 68 0 15 MET HA H 4.447 0.031 1 69 0 15 MET HB2 H 2.085 0.032 2 70 0 15 MET HB3 H 2.085 0.032 2 71 0 15 MET HG2 H 2.509 0.033 2 72 0 15 MET HG3 H 2.509 0.033 2 73 0 15 MET C C 176.227 0.0 1 74 0 15 MET CA C 55.889 0.39 1 75 0 15 MET CB C 32.725 0.38 1 76 0 15 MET CG C 32.827 . 1 77 0 15 MET CE C 32.280 . 1 78 0 15 MET N N 121.080 0.13 1 79 1 16 GLU H H 8.367 0.029 1 80 1 16 GLU HA H 4.258 0.038 1 81 1 16 GLU HB2 H 2.079 0.043 2 82 1 16 GLU HB3 H 1.933 0.002 2 83 1 16 GLU HG2 H 2.254 0.03 1 84 1 16 GLU HG3 H 2.254 0.03 1 85 1 16 GLU C C 176.133 0.0 1 86 1 16 GLU CA C 57.107 0.285 1 87 1 16 GLU CB C 30.644 0.074 1 88 1 16 GLU CG C 36.564 0.04 1 89 1 16 GLU N N 121.977 0.007 1 90 2 17 ASP H H 8.383 0.011 1 91 2 17 ASP HA H 4.660 0.0 1 92 2 17 ASP HB2 H 2.633 0.03 2 93 2 17 ASP HB3 H 2.774 0.022 2 94 2 17 ASP C C 176.579 0.0 1 95 2 17 ASP CA C 54.421 . 1 96 2 17 ASP CB C 41.503 0.361 1 97 2 17 ASP N N 121.969 0.03 1 98 3 18 THR H H 8.047 0.023 1 99 3 18 THR HA H 4.286 0.039 1 100 3 18 THR HB H 4.390 0.025 1 101 3 18 THR HG2 H 1.208 0.026 1 102 3 18 THR C C 174.362 0.0 1 103 3 18 THR CA C 62.154 0.33 1 104 3 18 THR CB C 69.524 0.0 1 105 3 18 THR CG2 C 22.083 . 1 106 3 18 THR N N 114.263 0.01 1 107 4 19 ALA H H 8.189 0.004 1 108 4 19 ALA HA H 4.322 . 1 109 4 19 ALA HB H 1.359 0.022 1 110 4 19 ALA C C 177.092 0.0 1 111 4 19 ALA CA C 52.532 0.001 1 112 4 19 ALA CB C 18.562 0.113 1 113 4 19 ALA N N 126.037 0.021 1 114 5 20 ASN H H 8.308 0.013 1 115 5 20 ASN HA H 4.980 0.019 1 116 5 20 ASN HB2 H 2.734 0.031 2 117 5 20 ASN HB3 H 2.880 0.029 2 118 5 20 ASN C C 173.577 . 1 119 5 20 ASN CA C 51.219 0.073 1 120 5 20 ASN CB C 39.553 0.469 1 121 5 20 ASN N N 118.988 0.0 1 122 6 21 PRO HA H 4.469 0.006 1 123 6 21 PRO HB2 H 1.863 0.029 2 124 6 21 PRO HB3 H 2.363 0.029 2 125 6 21 PRO HG2 H 2.114 0.013 2 126 6 21 PRO HG3 H 2.120 0.018 2 127 6 21 PRO HD2 H 3.837 0.04 2 128 6 21 PRO HD3 H 3.863 0.029 2 129 6 21 PRO C C 176.768 0.0 1 130 6 21 PRO CA C 63.647 . 1 131 6 21 PRO CB C 31.946 0.281 1 132 6 21 PRO CG C 27.826 0.129 1 133 6 21 PRO CD C 50.740 0.039 1 134 7 22 ASN H H 8.436 0.001 1 135 7 22 ASN HA H 4.663 . 1 136 7 22 ASN HB2 H 2.821 0.045 2 137 7 22 ASN HB3 H 2.922 0.038 2 138 7 22 ASN C C 174.456 0.0 1 139 7 22 ASN CA C 53.765 0.0 1 140 7 22 ASN CB C 38.674 0.282 1 141 7 22 ASN N N 117.489 0.008 1 142 8 23 GLU H H 7.806 0.03 1 143 8 23 GLU HA H 4.731 0.005 1 144 8 23 GLU HB2 H 1.916 0.032 2 145 8 23 GLU HB3 H 1.916 0.032 2 146 8 23 GLU HG2 H 2.093 0.023 2 147 8 23 GLU HG3 H 2.090 0.019 2 148 8 23 GLU C C 175.051 0.0 1 149 8 23 GLU CA C 55.733 . 1 150 8 23 GLU CB C 32.165 0.058 1 151 8 23 GLU CG C 36.818 0.018 1 152 8 23 GLU N N 118.746 0.256 1 153 9 24 MET H H 8.514 0.018 1 154 9 24 MET HA H 4.871 0.012 1 155 9 24 MET HB2 H 1.956 0.009 2 156 9 24 MET HB3 H 2.279 0.003 2 157 9 24 MET HG2 H 2.601 0.036 1 158 9 24 MET HG3 H 2.601 0.036 1 159 9 24 MET HE H 1.566 0.023 1 160 9 24 MET C C 175.619 0.0 1 161 9 24 MET CA C 54.362 0.01 1 162 9 24 MET CB C 37.484 0.305 1 163 9 24 MET CG C 31.708 0.105 1 164 9 24 MET CE C 18.589 0.038 1 165 9 24 MET N N 120.847 0.188 1 166 10 25 THR H H 8.583 0.02 1 167 10 25 THR HA H 4.687 0.021 1 168 10 25 THR HB H 4.851 0.008 1 169 10 25 THR HG2 H 1.425 0.021 1 170 10 25 THR C C 175.930 0.0 1 171 10 25 THR CA C 61.965 . 1 172 10 25 THR CB C 70.287 0.0 1 173 10 25 THR CG2 C 22.711 0.279 1 174 10 25 THR N N 112.362 0.047 1 175 11 26 LYS H H 8.101 0.026 1 176 11 26 LYS HA H 4.079 0.014 1 177 11 26 LYS HB2 H 1.824 0.026 2 178 11 26 LYS HB3 H 1.970 0.025 2 179 11 26 LYS HG2 H 1.316 0.025 2 180 11 26 LYS HG3 H 1.312 0.019 2 181 11 26 LYS HD2 H 0.811 0.01 2 182 11 26 LYS HD3 H 1.320 0.026 2 183 11 26 LYS HE2 H 2.153 0.024 2 184 11 26 LYS HE3 H 2.533 0.016 2 185 11 26 LYS C C 177.620 0.0 1 186 11 26 LYS CA C 59.939 0.288 1 187 11 26 LYS CB C 30.789 0.172 1 188 11 26 LYS CG C 23.328 0.028 1 189 11 26 LYS CD C 30.544 0.089 1 190 11 26 LYS CE C 41.990 0.059 1 191 11 26 LYS N N 119.930 0.007 1 192 12 27 ASP H H 8.228 0.031 1 193 12 27 ASP HA H 4.416 0.039 1 194 12 27 ASP HB2 H 2.533 0.03 2 195 12 27 ASP HB3 H 2.689 0.04 2 196 12 27 ASP C C 177.917 0.0 1 197 12 27 ASP CA C 58.365 0.258 1 198 12 27 ASP CB C 40.841 0.201 1 199 12 27 ASP N N 117.692 0.016 1 200 13 28 ALA H H 7.864 0.002 1 201 13 28 ALA HA H 4.160 0.001 1 202 13 28 ALA HB H 1.558 0.022 1 203 13 28 ALA C C 181.040 0.0 1 204 13 28 ALA CA C 55.125 0.009 1 205 13 28 ALA CB C 18.522 0.109 1 206 13 28 ALA N N 123.222 0.013 1 207 14 29 TRP H H 8.926 0.022 1 208 14 29 TRP HA H 4.242 0.016 1 209 14 29 TRP HB2 H 3.085 0.017 2 210 14 29 TRP HB3 H 3.388 0.007 2 211 14 29 TRP HD1 H 7.312 0.027 1 212 14 29 TRP HE1 H 10.133 0.002 1 213 14 29 TRP HE3 H 7.344 0.028 1 214 14 29 TRP HZ2 H 7.479 0.015 1 215 14 29 TRP HZ3 H 6.925 0.032 1 216 14 29 TRP HH2 H 6.896 0.036 1 217 14 29 TRP C C 179.215 0.0 1 218 14 29 TRP CA C 62.385 0.04 1 219 14 29 TRP CB C 28.056 0.012 1 220 14 29 TRP CD1 C 126.886 . 1 221 14 29 TRP CE3 C 119.725 . 1 222 14 29 TRP CZ2 C 114.645 . 1 223 14 29 TRP CZ3 C 121.439 . 1 224 14 29 TRP CH2 C 122.969 . 1 225 14 29 TRP N N 121.382 0.057 1 226 14 29 TRP NE1 N 130.698 0.032 1 227 15 30 LEU H H 8.947 0.013 1 228 15 30 LEU HA H 3.398 0.009 1 229 15 30 LEU HB2 H 1.422 0.029 2 230 15 30 LEU HB3 H 2.083 0.017 2 231 15 30 LEU HG H 2.088 0.026 1 232 15 30 LEU HD1 H 1.122 0.024 2 233 15 30 LEU HD2 H 0.832 0.024 2 234 15 30 LEU C C 179.620 . 1 235 15 30 LEU CA C 58.630 0.012 1 236 15 30 LEU CB C 41.542 0.03 1 237 15 30 LEU CG C 27.508 0.292 1 238 15 30 LEU CD1 C 25.720 . 2 239 15 30 LEU CD2 C 23.424 . 2 240 15 30 LEU N N 121.088 0.194 1 241 16 31 ASN H H 8.184 0.012 1 242 16 31 ASN HA H 4.433 0.029 1 243 16 31 ASN HB2 H 2.764 0.007 2 244 16 31 ASN HB3 H 2.878 0.021 2 245 16 31 ASN C C 176.903 0.0 1 246 16 31 ASN CA C 55.969 0.179 1 247 16 31 ASN CB C 38.414 0.245 1 248 16 31 ASN N N 117.007 0.156 1 249 17 32 SER H H 7.715 0.017 1 250 17 32 SER HA H 4.287 0.029 1 251 17 32 SER HB2 H 3.905 0.013 2 252 17 32 SER HB3 H 3.907 0.014 2 253 17 32 SER C C 175.105 0.0 1 254 17 32 SER CA C 60.210 0.383 1 255 17 32 SER CB C 63.317 0.271 1 256 17 32 SER N N 114.087 0.041 1 257 18 33 MET H H 7.563 0.027 1 258 18 33 MET HA H 4.473 0.027 1 259 18 33 MET HB2 H 1.457 0.023 2 260 18 33 MET HB3 H 1.453 0.027 2 261 18 33 MET HG2 H 1.590 0.025 2 262 18 33 MET HG3 H 1.395 0.033 2 263 18 33 MET HE H 0.816 0.029 1 264 18 33 MET C C 178.174 0.0 1 265 18 33 MET CA C 56.089 0.299 1 266 18 33 MET CB C 32.536 0.188 1 267 18 33 MET CG C 30.851 0.123 1 268 18 33 MET CE C 33.560 0.058 1 269 18 33 MET N N 119.647 0.029 1 270 19 34 THR H H 8.250 0.025 1 271 19 34 THR HA H 3.890 0.034 1 272 19 34 THR HB H 4.346 0.027 1 273 19 34 THR HG2 H 1.257 0.028 1 274 19 34 THR CA C 68.706 0.038 1 275 19 34 THR CB C 68.798 0.445 1 276 19 34 THR CG2 C 22.005 0.145 1 277 19 34 THR N N 114.851 0.013 1 278 20 35 PRO HA H 4.433 0.043 1 279 20 35 PRO HB2 H 1.814 0.045 2 280 20 35 PRO HB3 H 2.385 0.024 2 281 20 35 PRO HG2 H 1.932 0.022 2 282 20 35 PRO HG3 H 1.929 0.023 2 283 20 35 PRO HD2 H 3.862 0.022 2 284 20 35 PRO HD3 H 3.331 0.031 2 285 20 35 PRO C C 177.498 . 1 286 20 35 PRO CA C 65.110 0.016 1 287 20 35 PRO CB C 31.670 0.232 1 288 20 35 PRO CG C 28.206 0.4 1 289 20 35 PRO CD C 51.215 0.134 1 290 21 36 LEU H H 7.349 0.016 1 291 21 36 LEU HA H 4.411 0.02 1 292 21 36 LEU HB2 H 1.604 0.027 2 293 21 36 LEU HB3 H 1.923 0.027 2 294 21 36 LEU HG H 1.745 0.015 1 295 21 36 LEU HD1 H 0.960 0.024 2 296 21 36 LEU HD2 H 0.842 0.03 2 297 21 36 LEU C C 178.174 0.0 1 298 21 36 LEU CA C 55.387 0.327 1 299 21 36 LEU CB C 42.746 0.218 1 300 21 36 LEU CG C 27.125 0.012 1 301 21 36 LEU CD1 C 25.392 . 2 302 21 36 LEU CD2 C 22.873 . 2 303 21 36 LEU N N 115.335 0.019 1 304 22 37 LEU H H 7.318 0.022 1 305 22 37 LEU HA H 4.108 0.021 1 306 22 37 LEU HB2 H 1.202 0.02 2 307 22 37 LEU HB3 H 1.901 0.028 2 308 22 37 LEU HG H 1.781 0.027 1 309 22 37 LEU HD1 H 0.791 0.029 2 310 22 37 LEU HD2 H 0.827 0.034 2 311 22 37 LEU C C 174.402 . 1 312 22 37 LEU CA C 59.255 0.422 1 313 22 37 LEU CB C 40.382 0.01 1 314 22 37 LEU CG C 26.671 0.415 1 315 22 37 LEU CD1 C 25.855 0.354 2 316 22 37 LEU CD2 C 22.498 . 2 317 22 37 LEU N N 118.217 0.283 1 318 23 38 PRO HA H 3.943 0.027 1 319 23 38 PRO HB2 H 1.955 0.035 2 320 23 38 PRO HB3 H 2.498 0.036 2 321 23 38 PRO HG2 H 2.271 0.034 2 322 23 38 PRO HG3 H 1.622 0.027 2 323 23 38 PRO HD2 H 3.847 0.029 2 324 23 38 PRO HD3 H 3.501 0.022 2 325 23 38 PRO C C 177.336 0.0 1 326 23 38 PRO CA C 67.436 0.119 1 327 23 38 PRO CB C 31.481 0.306 1 328 23 38 PRO CG C 29.123 0.316 1 329 23 38 PRO CD C 50.216 0.214 1 330 24 39 ASP H H 7.880 0.018 1 331 24 39 ASP HA H 4.333 0.022 1 332 24 39 ASP HB2 H 2.615 0.026 2 333 24 39 ASP HB3 H 2.785 0.036 2 334 24 39 ASP C C 177.065 0.0 1 335 24 39 ASP CA C 57.809 0.269 1 336 24 39 ASP CB C 42.502 0.444 1 337 24 39 ASP N N 114.869 0.019 1 338 25 40 LEU H H 7.476 0.015 1 339 25 40 LEU HA H 3.915 0.024 1 340 25 40 LEU HB2 H 1.588 0.026 2 341 25 40 LEU HB3 H 1.734 0.029 2 342 25 40 LEU HG H 1.709 0.037 1 343 25 40 LEU HD1 H 0.836 0.015 2 344 25 40 LEU HD2 H 0.835 0.018 2 345 25 40 LEU C C 180.580 0.0 1 346 25 40 LEU CA C 58.639 0.316 1 347 25 40 LEU CB C 42.947 0.231 1 348 25 40 LEU CG C 26.723 0.066 1 349 25 40 LEU CD1 C 24.826 0.175 2 350 25 40 LEU CD2 C 24.854 0.159 2 351 25 40 LEU N N 117.296 0.026 1 352 26 41 ILE H H 8.896 0.018 1 353 26 41 ILE HA H 3.625 0.02 1 354 26 41 ILE HB H 1.760 0.031 1 355 26 41 ILE HG12 H 1.363 0.025 2 356 26 41 ILE HG13 H 1.560 0.037 2 357 26 41 ILE HG2 H 0.424 0.007 1 358 26 41 ILE HD1 H 0.719 0.025 1 359 26 41 ILE C C 178.863 . 1 360 26 41 ILE CA C 62.524 0.235 1 361 26 41 ILE CB C 36.269 0.021 1 362 26 41 ILE CG1 C 28.535 0.422 1 363 26 41 ILE CG2 C 17.988 0.041 1 364 26 41 ILE CD1 C 11.679 0.079 1 365 26 41 ILE N N 118.793 0.032 1 366 27 42 CYS H H 8.044 0.023 1 367 27 42 CYS HA H 4.302 0.024 1 368 27 42 CYS HB2 H 2.650 0.023 2 369 27 42 CYS HB3 H 3.031 0.033 2 370 27 42 CYS C C 177.119 0.0 1 371 27 42 CYS CA C 60.415 0.066 1 372 27 42 CYS CB C 40.946 0.082 1 373 27 42 CYS N N 117.764 0.181 1 374 28 43 LYS H H 8.594 0.02 1 375 28 43 LYS HA H 4.082 0.027 1 376 28 43 LYS HB2 H 1.770 0.038 2 377 28 43 LYS HB3 H 1.930 0.03 2 378 28 43 LYS HG2 H 1.668 0.034 2 379 28 43 LYS HG3 H 1.392 0.03 2 380 28 43 LYS HD2 H 1.578 0.033 2 381 28 43 LYS HD3 H 1.585 0.031 2 382 28 43 LYS HE2 H 2.785 0.021 1 383 28 43 LYS HE3 H 2.785 0.021 1 384 28 43 LYS C C 178.674 0.0 1 385 28 43 LYS CA C 59.861 0.252 1 386 28 43 LYS CB C 31.977 0.348 1 387 28 43 LYS CG C 26.370 0.365 1 388 28 43 LYS CD C 29.035 0.358 1 389 28 43 LYS CE C 42.183 0.383 1 390 28 43 LYS N N 118.919 0.018 1 391 29 44 GLY H H 7.447 0.02 1 392 29 44 GLY HA2 H 3.808 0.03 2 393 29 44 GLY HA3 H 3.810 0.032 2 394 29 44 GLY C C 176.822 . 1 395 29 44 GLY CA C 47.035 0.0 1 396 29 44 GLY N N 105.958 0.027 1 397 30 45 PHE H H 7.636 0.023 1 398 30 45 PHE HA H 4.435 0.017 1 399 30 45 PHE HB2 H 2.548 0.019 2 400 30 45 PHE HB3 H 3.035 0.023 2 401 30 45 PHE HD1 H 7.336 0.022 1 402 30 45 PHE HD2 H 7.336 0.022 1 403 30 45 PHE HE1 H 7.003 0.036 1 404 30 45 PHE HE2 H 7.003 0.036 1 405 30 45 PHE HZ H 7.357 0.008 1 406 30 45 PHE C C 176.727 0.0 1 407 30 45 PHE CA C 58.988 0.346 1 408 30 45 PHE CB C 39.509 0.033 1 409 30 45 PHE CD1 C 131.191 . 1 410 30 45 PHE CD2 C 131.191 . 1 411 30 45 PHE CE1 C 129.181 . 1 412 30 45 PHE CE2 C 129.181 . 1 413 30 45 PHE CZ C 129.207 . 1 414 30 45 PHE N N 119.505 0.016 1 415 31 46 ILE H H 7.190 0.018 1 416 31 46 ILE HA H 3.595 0.03 1 417 31 46 ILE HB H 1.942 0.024 1 418 31 46 ILE HG12 H 1.387 0.026 2 419 31 46 ILE HG13 H 1.476 0.031 2 420 31 46 ILE HG2 H 0.863 0.037 1 421 31 46 ILE HD1 H 0.857 0.03 1 422 31 46 ILE C C 176.700 0.0 1 423 31 46 ILE CA C 62.875 0.273 1 424 31 46 ILE CB C 37.877 0.165 1 425 31 46 ILE CG1 C 28.767 0.249 1 426 31 46 ILE CG2 C 18.142 0.368 1 427 31 46 ILE CD1 C 13.329 0.4 1 428 31 46 ILE N N 111.782 0.021 1 429 32 47 GLN H H 7.545 0.027 1 430 32 47 GLN HA H 4.150 0.038 1 431 32 47 GLN HB2 H 2.040 0.032 2 432 32 47 GLN HB3 H 2.193 0.028 2 433 32 47 GLN HG2 H 2.532 0.036 2 434 32 47 GLN HG3 H 2.402 0.024 2 435 32 47 GLN C C 175.457 0.0 1 436 32 47 GLN CA C 56.203 0.015 1 437 32 47 GLN CB C 29.429 0.32 1 438 32 47 GLN CG C 34.472 0.119 1 439 32 47 GLN N N 116.609 0.031 1 440 33 48 ASP H H 7.341 0.013 1 441 33 48 ASP HA H 4.995 0.005 1 442 33 48 ASP HB2 H 2.642 0.025 2 443 33 48 ASP HB3 H 3.164 0.034 2 444 33 48 ASP C C 174.335 0.0 1 445 33 48 ASP CA C 51.242 0.049 1 446 33 48 ASP CB C 42.932 0.282 1 447 33 48 ASP N N 123.434 0.013 1 448 34 49 PRO HA H 4.266 0.037 1 449 34 49 PRO HB2 H 1.977 0.049 2 450 34 49 PRO HB3 H 2.370 0.013 2 451 34 49 PRO HG2 H 2.095 0.032 2 452 34 49 PRO HG3 H 2.099 0.031 2 453 34 49 PRO HD2 H 4.087 0.008 2 454 34 49 PRO HD3 H 3.867 0.023 2 455 34 49 PRO C C 179.188 . 1 456 34 49 PRO CA C 65.285 0.043 1 457 34 49 PRO CB C 32.235 0.351 1 458 34 49 PRO CG C 27.727 0.153 1 459 34 49 PRO CD C 50.715 0.307 1 460 35 50 ASP H H 8.039 0.026 1 461 35 50 ASP HA H 4.622 0.022 1 462 35 50 ASP HB2 H 2.650 0.012 2 463 35 50 ASP HB3 H 2.774 0.023 2 464 35 50 ASP C C 178.796 . 1 465 35 50 ASP CA C 57.209 0.0 1 466 35 50 ASP CB C 41.511 0.381 1 467 35 50 ASP N N 117.479 0.217 1 468 36 51 LEU H H 8.306 0.005 1 469 36 51 LEU HA H 4.228 0.032 1 470 36 51 LEU HB2 H 1.374 0.021 2 471 36 51 LEU HB3 H 2.209 0.034 2 472 36 51 LEU HG H 1.699 0.028 1 473 36 51 LEU HD1 H 0.818 0.03 2 474 36 51 LEU HD2 H 0.831 0.027 2 475 36 51 LEU C C 179.161 0.0 1 476 36 51 LEU CA C 57.142 0.166 1 477 36 51 LEU CB C 41.472 0.146 1 478 36 51 LEU CG C 27.214 0.048 1 479 36 51 LEU CD1 C 25.228 . 2 480 36 51 LEU CD2 C 22.768 . 2 481 36 51 LEU N N 123.297 0.031 1 482 37 52 LYS H H 8.943 0.013 1 483 37 52 LYS HA H 3.781 0.031 1 484 37 52 LYS HB2 H 1.800 0.024 2 485 37 52 LYS HB3 H 2.165 0.029 2 486 37 52 LYS HG2 H 1.565 0.04 2 487 37 52 LYS HG3 H 1.569 0.04 2 488 37 52 LYS HD2 H 2.149 0.035 2 489 37 52 LYS HD3 H 1.659 0.03 2 490 37 52 LYS HE2 H 3.076 0.036 2 491 37 52 LYS HE3 H 3.073 0.037 2 492 37 52 LYS C C 178.661 0.0 1 493 37 52 LYS CA C 59.898 0.013 1 494 37 52 LYS CB C 31.938 0.107 1 495 37 52 LYS CG C 25.045 0.239 1 496 37 52 LYS CD C 29.120 0.4 1 497 37 52 LYS CE C 42.708 0.068 1 498 37 52 LYS N N 122.173 0.071 1 499 38 53 LYS H H 7.349 0.013 1 500 38 53 LYS HA H 4.250 0.035 1 501 38 53 LYS HB2 H 2.033 0.022 2 502 38 53 LYS HB3 H 2.026 0.005 2 503 38 53 LYS HG2 H 1.670 0.017 2 504 38 53 LYS HG3 H 1.542 0.026 2 505 38 53 LYS HD2 H 1.795 0.02 2 506 38 53 LYS HD3 H 1.797 0.017 2 507 38 53 LYS HE2 H 3.073 0.025 2 508 38 53 LYS HE3 H 3.077 0.017 2 509 38 53 LYS C C 179.242 . 1 510 38 53 LYS CA C 59.951 0.348 1 511 38 53 LYS CB C 32.455 0.177 1 512 38 53 LYS CG C 25.119 0.193 1 513 38 53 LYS CD C 29.611 0.028 1 514 38 53 LYS CE C 42.663 0.041 1 515 38 53 LYS N N 117.208 0.033 1 516 39 54 ARG H H 7.511 0.019 1 517 39 54 ARG HA H 4.271 0.044 1 518 39 54 ARG HB2 H 2.187 0.033 2 519 39 54 ARG HB3 H 2.180 0.037 2 520 39 54 ARG HG2 H 1.934 0.025 2 521 39 54 ARG HG3 H 1.804 0.027 2 522 39 54 ARG HD2 H 3.215 0.022 2 523 39 54 ARG HD3 H 3.467 0.014 2 524 39 54 ARG C C 178.674 0.0 1 525 39 54 ARG CA C 58.101 0.329 1 526 39 54 ARG CB C 29.558 0.361 1 527 39 54 ARG CG C 27.160 0.289 1 528 39 54 ARG CD C 43.196 0.089 1 529 39 54 ARG N N 118.639 0.026 1 530 40 55 PHE H H 8.761 0.003 1 531 40 55 PHE HA H 4.102 0.022 1 532 40 55 PHE HB2 H 3.348 0.026 2 533 40 55 PHE HB3 H 3.624 0.028 2 534 40 55 PHE HD1 H 7.158 0.028 1 535 40 55 PHE HD2 H 7.158 0.028 1 536 40 55 PHE HE1 H 6.922 0.049 1 537 40 55 PHE HE2 H 6.922 0.049 1 538 40 55 PHE C C 178.552 0.0 1 539 40 55 PHE CA C 61.306 0.279 1 540 40 55 PHE CB C 38.088 0.283 1 541 40 55 PHE CD1 C 130.860 . 1 542 40 55 PHE CD2 C 130.860 . 1 543 40 55 PHE CE1 C 130.610 . 1 544 40 55 PHE CE2 C 130.610 . 1 545 40 55 PHE N N 120.736 0.028 1 546 41 56 ASP H H 8.535 0.014 1 547 41 56 ASP HA H 4.532 0.013 1 548 41 56 ASP HB2 H 2.770 0.022 2 549 41 56 ASP HB3 H 2.918 0.03 2 550 41 56 ASP C C 179.688 0.0 1 551 41 56 ASP CA C 57.626 0.0 1 552 41 56 ASP CB C 40.119 0.076 1 553 41 56 ASP N N 118.595 0.027 1 554 42 57 GLU H H 8.080 0.012 1 555 42 57 GLU HA H 4.116 0.026 1 556 42 57 GLU HB2 H 2.168 0.032 2 557 42 57 GLU HB3 H 2.354 0.014 2 558 42 57 GLU HG2 H 2.351 0.024 2 559 42 57 GLU HG3 H 2.554 0.041 2 560 42 57 GLU C C 178.323 . 1 561 42 57 GLU CA C 59.542 0.229 1 562 42 57 GLU CB C 30.166 0.391 1 563 42 57 GLU CG C 36.563 0.026 1 564 42 57 GLU N N 120.625 0.02 1 565 43 58 ILE H H 7.495 0.019 1 566 43 58 ILE HA H 4.487 0.019 1 567 43 58 ILE HB H 2.178 0.025 1 568 43 58 ILE HG12 H 1.379 0.035 2 569 43 58 ILE HG13 H 1.575 0.021 2 570 43 58 ILE HG2 H 0.800 0.024 1 571 43 58 ILE HD1 H 0.931 0.031 1 572 43 58 ILE C C 175.267 0.0 1 573 43 58 ILE CA C 60.457 0.056 1 574 43 58 ILE CB C 38.493 0.042 1 575 43 58 ILE CG1 C 26.709 0.293 1 576 43 58 ILE CG2 C 14.411 0.274 1 577 43 58 ILE CD1 C 17.682 0.463 1 578 43 58 ILE N N 111.028 0.033 1 579 44 59 LYS H H 7.859 0.021 1 580 44 59 LYS HA H 3.956 0.02 1 581 44 59 LYS HB2 H 1.965 0.038 2 582 44 59 LYS HB3 H 2.157 0.028 2 583 44 59 LYS HG2 H 1.360 0.034 2 584 44 59 LYS HG3 H 1.445 0.046 2 585 44 59 LYS HD2 H 1.776 0.026 2 586 44 59 LYS HD3 H 1.774 0.028 2 587 44 59 LYS HE2 H 3.053 0.035 2 588 44 59 LYS HE3 H 3.053 0.035 2 589 44 59 LYS C C 175.470 0.0 1 590 44 59 LYS CA C 57.380 0.001 1 591 44 59 LYS CB C 28.758 0.282 1 592 44 59 LYS CG C 25.074 0.24 1 593 44 59 LYS CD C 29.232 0.398 1 594 44 59 LYS CE C 42.606 0.044 1 595 44 59 LYS N N 118.707 0.036 1 596 45 60 MET H H 8.420 0.002 1 597 45 60 MET HA H 4.615 0.014 1 598 45 60 MET HB2 H 1.304 0.042 2 599 45 60 MET HB3 H 1.611 0.035 2 600 45 60 MET HG2 H 1.805 0.029 2 601 45 60 MET HG3 H 1.651 0.025 2 602 45 60 MET HE H 0.826 0.036 1 603 45 60 MET C C 174.970 0.0 1 604 45 60 MET CA C 54.305 0.0 1 605 45 60 MET CB C 32.303 0.362 1 606 45 60 MET CG C 31.148 0.333 1 607 45 60 MET CE C 25.721 0.391 1 608 45 60 MET N N 120.061 0.019 1 609 46 61 THR H H 7.180 0.015 1 610 46 61 THR HA H 4.825 0.012 1 611 46 61 THR HB H 4.823 0.003 1 612 46 61 THR HG2 H 1.294 0.037 1 613 46 61 THR C C 175.348 . 1 614 46 61 THR CA C 59.014 . 1 615 46 61 THR CB C 72.697 . 1 616 46 61 THR CG2 C 22.027 0.062 1 617 46 61 THR N N 114.452 0.034 1 618 47 62 TYR H H 9.543 0.036 1 619 47 62 TYR HA H 3.966 0.03 1 620 47 62 TYR HB2 H 2.957 0.021 2 621 47 62 TYR HB3 H 3.213 0.001 2 622 47 62 TYR HD1 H 6.866 0.031 1 623 47 62 TYR HD2 H 6.866 0.031 1 624 47 62 TYR HE1 H 6.837 0.018 1 625 47 62 TYR HE2 H 6.837 0.018 1 626 47 62 TYR C C 175.659 . 1 627 47 62 TYR CA C 63.090 0.196 1 628 47 62 TYR CB C 38.722 0.232 1 629 47 62 TYR CD1 C 132.712 . 1 630 47 62 TYR CD2 C 132.712 . 1 631 47 62 TYR CE1 C 119.360 . 1 632 47 62 TYR CE2 C 119.360 . 1 633 47 62 TYR N N 123.188 0.0 1 634 48 63 GLU H H 9.227 0.002 1 635 48 63 GLU HA H 3.721 0.003 1 636 48 63 GLU HB2 H 1.946 0.019 2 637 48 63 GLU HB3 H 2.097 0.029 2 638 48 63 GLU HG2 H 2.388 0.007 2 639 48 63 GLU HG3 H 2.597 0.031 2 640 48 63 GLU C C 179.053 0.0 1 641 48 63 GLU CA C 60.740 0.025 1 642 48 63 GLU CB C 28.819 0.332 1 643 48 63 GLU CG C 37.692 0.036 1 644 48 63 GLU N N 117.058 0.018 1 645 49 64 GLN H H 7.756 0.008 1 646 49 64 GLN HA H 4.103 0.024 1 647 49 64 GLN HB2 H 2.131 0.032 2 648 49 64 GLN HB3 H 2.131 0.03 2 649 49 64 GLN HG2 H 2.336 0.019 2 650 49 64 GLN HG3 H 2.328 0.012 2 651 49 64 GLN C C 177.958 . 1 652 49 64 GLN CA C 58.410 0.018 1 653 49 64 GLN CB C 29.157 0.292 1 654 49 64 GLN CG C 34.142 0.301 1 655 49 64 GLN N N 119.025 0.018 1 656 50 65 CYS H H 8.308 0.021 1 657 50 65 CYS HA H 4.098 0.025 1 658 50 65 CYS HB2 H 2.969 0.038 2 659 50 65 CYS HB3 H 3.598 0.037 2 660 50 65 CYS C C 176.214 . 1 661 50 65 CYS CA C 61.219 0.249 1 662 50 65 CYS CB C 38.634 0.387 1 663 50 65 CYS N N 121.063 0.076 1 664 51 66 VAL H H 8.149 0.02 1 665 51 66 VAL HA H 3.457 0.026 1 666 51 66 VAL HB H 1.918 0.029 1 667 51 66 VAL HG1 H 0.584 0.027 2 668 51 66 VAL HG2 H 0.585 0.02 2 669 51 66 VAL C C 178.390 . 1 670 51 66 VAL CA C 66.147 0.016 1 671 51 66 VAL CB C 31.904 0.233 1 672 51 66 VAL CG1 C 21.358 . 2 673 51 66 VAL CG2 C 21.292 . 2 674 51 66 VAL N N 117.205 0.348 1 675 52 67 THR H H 7.320 0.015 1 676 52 67 THR HA H 4.105 0.016 1 677 52 67 THR HB H 4.323 0.009 1 678 52 67 THR HG2 H 1.321 0.026 1 679 52 67 THR C C 175.768 0.0 1 680 52 67 THR CA C 64.566 0.118 1 681 52 67 THR CB C 69.379 0.107 1 682 52 67 THR CG2 C 21.897 0.05 1 683 52 67 THR N N 111.834 0.03 1 684 53 68 LEU H H 7.664 0.022 1 685 53 68 LEU HA H 4.473 0.031 1 686 53 68 LEU HB2 H 1.360 0.035 2 687 53 68 LEU HB3 H 1.900 0.04 2 688 53 68 LEU HG H 1.777 0.025 1 689 53 68 LEU HD1 H 0.672 0.023 2 690 53 68 LEU HD2 H 0.309 0.004 2 691 53 68 LEU C C 178.999 . 1 692 53 68 LEU CA C 56.009 0.296 1 693 53 68 LEU CB C 43.638 0.157 1 694 53 68 LEU CG C 26.616 0.463 1 695 53 68 LEU CD1 C 21.948 . 2 696 53 68 LEU CD2 C 24.736 . 2 697 53 68 LEU N N 121.859 0.026 1 698 54 69 ILE H H 7.854 0.016 1 699 54 69 ILE HA H 4.310 0.021 1 700 54 69 ILE HB H 1.988 0.03 1 701 54 69 ILE HG12 H 1.794 0.038 2 702 54 69 ILE HG13 H 1.497 0.033 2 703 54 69 ILE HG2 H 0.835 0.028 1 704 54 69 ILE HD1 H 0.425 0.007 1 705 54 69 ILE C C 174.713 0.0 1 706 54 69 ILE CA C 63.506 0.087 1 707 54 69 ILE CB C 35.090 0.206 1 708 54 69 ILE CG1 C 29.006 0.427 1 709 54 69 ILE CG2 C 18.072 0.436 1 710 54 69 ILE CD1 C 10.332 0.021 1 711 54 69 ILE N N 121.571 0.208 1 712 55 70 PRO HA H 4.323 0.012 1 713 55 70 PRO HB2 H 1.898 0.035 2 714 55 70 PRO HB3 H 2.447 0.032 2 715 55 70 PRO HG2 H 1.947 0.033 2 716 55 70 PRO HG3 H 2.232 0.037 2 717 55 70 PRO HD2 H 3.474 0.018 2 718 55 70 PRO HD3 H 3.840 0.018 2 719 55 70 PRO C C 178.201 0.0 1 720 55 70 PRO CA C 67.473 0.112 1 721 55 70 PRO CB C 31.058 0.366 1 722 55 70 PRO CG C 29.261 0.426 1 723 55 70 PRO CD C 51.258 0.193 1 724 56 71 GLU H H 7.821 0.022 1 725 56 71 GLU HA H 4.197 0.032 1 726 56 71 GLU HB2 H 2.232 0.035 2 727 56 71 GLU HB3 H 2.237 0.034 2 728 56 71 GLU HG2 H 2.465 0.023 2 729 56 71 GLU HG3 H 2.277 0.035 2 730 56 71 GLU C C 179.796 0.0 1 731 56 71 GLU CA C 59.446 0.315 1 732 56 71 GLU CB C 29.991 0.381 1 733 56 71 GLU CG C 36.697 0.142 1 734 56 71 GLU N N 116.608 0.019 1 735 57 72 SER H H 7.814 0.016 1 736 57 72 SER HA H 4.595 0.028 1 737 57 72 SER HB2 H 4.328 0.03 2 738 57 72 SER HB3 H 4.214 0.032 2 739 57 72 SER C C 175.754 0.0 1 740 57 72 SER CA C 62.718 0.0 1 741 57 72 SER CB C 65.047 0.121 1 742 57 72 SER N N 118.461 0.099 1 743 58 73 THR H H 8.605 0.016 1 744 58 73 THR HA H 3.629 0.023 1 745 58 73 THR HB H 4.326 0.027 1 746 58 73 THR HG2 H 1.171 0.033 1 747 58 73 THR C C 175.605 . 1 748 58 73 THR CA C 66.928 0.239 1 749 58 73 THR CB C 67.537 0.1 1 750 58 73 THR CG2 C 22.899 0.392 1 751 58 73 THR N N 119.976 0.061 1 752 59 74 LYS H H 7.854 0.009 1 753 59 74 LYS HA H 3.987 0.031 1 754 59 74 LYS HB2 H 1.962 0.038 2 755 59 74 LYS HB3 H 1.922 0.029 2 756 59 74 LYS HG2 H 1.436 0.038 2 757 59 74 LYS HG3 H 1.441 0.036 2 758 59 74 LYS HD2 H 1.762 0.028 2 759 59 74 LYS HD3 H 1.602 0.03 2 760 59 74 LYS HE2 H 3.102 0.032 2 761 59 74 LYS HE3 H 3.093 0.026 2 762 59 74 LYS C C 177.538 . 1 763 59 74 LYS CA C 59.370 0.001 1 764 59 74 LYS CB C 32.712 0.33 1 765 59 74 LYS CG C 25.034 0.257 1 766 59 74 LYS CD C 29.222 0.279 1 767 59 74 LYS CE C 42.724 0.165 1 768 59 74 LYS N N 121.401 0.206 1 769 60 75 LYS H H 7.293 0.015 1 770 60 75 LYS HA H 4.108 0.026 1 771 60 75 LYS HB2 H 1.924 0.024 2 772 60 75 LYS HB3 H 2.123 0.036 2 773 60 75 LYS HG2 H 1.416 0.031 2 774 60 75 LYS HG3 H 1.613 0.029 2 775 60 75 LYS HD2 H 1.623 0.038 2 776 60 75 LYS HD3 H 1.636 0.036 2 777 60 75 LYS HE2 H 3.109 0.007 2 778 60 75 LYS HE3 H 3.019 0.033 2 779 60 75 LYS C C 179.702 0.0 1 780 60 75 LYS CA C 59.660 0.191 1 781 60 75 LYS CB C 32.666 0.406 1 782 60 75 LYS CG C 24.953 0.26 1 783 60 75 LYS CD C 30.652 0.445 1 784 60 75 LYS CE C 42.648 0.063 1 785 60 75 LYS N N 118.597 0.012 1 786 61 76 CYS H H 8.124 0.02 1 787 61 76 CYS HA H 4.424 0.03 1 788 61 76 CYS HB2 H 2.783 0.024 2 789 61 76 CYS HB3 H 3.106 0.021 2 790 61 76 CYS C C 176.078 0.0 1 791 61 76 CYS CA C 60.661 0.064 1 792 61 76 CYS CB C 42.867 0.258 1 793 61 76 CYS N N 116.510 0.298 1 794 62 77 GLN H H 9.135 0.017 1 795 62 77 GLN HA H 3.871 0.038 1 796 62 77 GLN HB2 H 2.125 0.028 2 797 62 77 GLN HB3 H 2.208 0.043 2 798 62 77 GLN HG2 H 2.368 0.034 2 799 62 77 GLN HG3 H 2.407 0.033 2 800 62 77 GLN C C 177.403 . 1 801 62 77 GLN CA C 60.690 0.008 1 802 62 77 GLN CB C 28.650 0.49 1 803 62 77 GLN CG C 34.616 0.309 1 804 62 77 GLN N N 121.460 0.011 1 805 63 78 ASP H H 8.118 0.012 1 806 63 78 ASP HA H 4.443 0.023 1 807 63 78 ASP HB2 H 2.774 0.011 2 808 63 78 ASP HB3 H 2.898 0.013 2 809 63 78 ASP C C 179.066 0.0 1 810 63 78 ASP CA C 57.341 0.062 1 811 63 78 ASP CB C 40.091 0.053 1 812 63 78 ASP N N 117.798 0.019 1 813 64 79 GLU H H 7.967 0.009 1 814 64 79 GLU HA H 4.198 0.027 1 815 64 79 GLU HB2 H 2.212 0.036 2 816 64 79 GLU HB3 H 2.325 0.027 2 817 64 79 GLU HG2 H 2.475 0.021 2 818 64 79 GLU HG3 H 2.476 0.02 2 819 64 79 GLU C C 178.809 . 1 820 64 79 GLU CA C 59.353 0.194 1 821 64 79 GLU CB C 30.204 0.361 1 822 64 79 GLU CG C 36.684 0.068 1 823 64 79 GLU N N 119.334 0.038 1 824 65 80 LEU H H 8.132 0.022 1 825 65 80 LEU HA H 4.463 0.039 1 826 65 80 LEU HB2 H 1.767 0.021 2 827 65 80 LEU HB3 H 1.928 0.022 2 828 65 80 LEU HG H 2.108 0.03 1 829 65 80 LEU HD1 H 1.088 0.038 2 830 65 80 LEU HD2 H 1.150 0.03 2 831 65 80 LEU C C 178.525 0.0 1 832 65 80 LEU CA C 55.966 0.412 1 833 65 80 LEU CB C 43.519 0.186 1 834 65 80 LEU CG C 27.870 0.122 1 835 65 80 LEU CD1 C 25.228 . 2 836 65 80 LEU CD2 C 23.424 . 2 837 65 80 LEU N N 117.351 0.464 1 838 66 81 TYR H H 8.297 0.014 1 839 66 81 TYR HA H 3.900 0.024 1 840 66 81 TYR HB2 H 2.935 0.024 2 841 66 81 TYR HB3 H 3.671 0.024 2 842 66 81 TYR HD1 H 6.951 0.004 1 843 66 81 TYR HD2 H 6.951 0.004 1 844 66 81 TYR HE1 H 6.802 0.026 1 845 66 81 TYR HE2 H 6.802 0.026 1 846 66 81 TYR C C 178.404 0.0 1 847 66 81 TYR CA C 63.469 0.382 1 848 66 81 TYR CB C 39.261 0.365 1 849 66 81 TYR CD1 C 133.159 . 1 850 66 81 TYR CD2 C 133.159 . 1 851 66 81 TYR CE1 C 117.970 . 1 852 66 81 TYR CE2 C 117.970 . 1 853 66 81 TYR N N 120.994 0.07 1 854 67 82 ALA H H 8.909 0.029 1 855 67 82 ALA HA H 4.070 0.01 1 856 67 82 ALA HB H 1.534 0.021 1 857 67 82 ALA C C 178.620 0.0 1 858 67 82 ALA CA C 54.368 0.062 1 859 67 82 ALA CB C 18.460 0.11 1 860 67 82 ALA N N 118.941 0.111 1 861 68 83 SER H H 7.854 0.003 1 862 68 83 SER HA H 4.388 0.019 1 863 68 83 SER HB2 H 4.088 0.023 2 864 68 83 SER HB3 H 4.082 0.021 2 865 68 83 SER C C 173.550 0.0 1 866 68 83 SER CA C 59.032 0.269 1 867 68 83 SER CB C 64.350 0.107 1 868 68 83 SER N N 112.094 0.021 1 869 69 84 MET H H 6.932 0.01 1 870 69 84 MET HA H 3.097 0.012 1 871 69 84 MET HB2 H 1.366 0.022 2 872 69 84 MET HB3 H 1.134 0.019 2 873 69 84 MET HG2 H 0.943 0.014 2 874 69 84 MET HG3 H 2.017 0.042 2 875 69 84 MET HE H 0.007 0.006 1 876 69 84 MET C C 173.307 0.0 1 877 69 84 MET CA C 54.259 0.01 1 878 69 84 MET CB C 32.792 0.201 1 879 69 84 MET CG C 31.818 0.246 1 880 69 84 MET CE C 9.661 0.036 1 881 69 84 MET N N 121.787 0.039 1 882 70 85 PRO HA H 4.350 0.029 1 883 70 85 PRO HB2 H 2.085 0.035 2 884 70 85 PRO HB3 H 2.258 0.019 2 885 70 85 PRO HG2 H 2.009 0.026 2 886 70 85 PRO HG3 H 1.802 0.02 2 887 70 85 PRO HD2 H 3.276 0.027 1 888 70 85 PRO HD3 H 3.276 0.027 1 889 70 85 PRO C C 173.983 . 1 890 70 85 PRO CA C 61.901 0.114 1 891 70 85 PRO CB C 31.865 0.072 1 892 70 85 PRO CG C 27.094 0.239 1 893 70 85 PRO CD C 49.877 0.012 1 894 71 86 ASP H H 7.957 0.002 1 895 71 86 ASP HA H 4.070 0.005 1 896 71 86 ASP HB2 H 2.528 0.016 2 897 71 86 ASP HB3 H 2.669 0.004 2 898 71 86 ASP C C 177.160 0.0 1 899 71 86 ASP CA C 57.360 0.006 1 900 71 86 ASP CB C 40.980 0.158 1 901 71 86 ASP N N 115.100 0.014 1 902 72 87 LYS H H 7.573 0.027 1 903 72 87 LYS HA H 4.851 0.011 1 904 72 87 LYS HB2 H 1.592 0.026 2 905 72 87 LYS HB3 H 1.455 0.009 2 906 72 87 LYS HG2 H 1.336 0.017 2 907 72 87 LYS HG3 H 1.190 0.016 2 908 72 87 LYS HD2 H 1.588 0.028 2 909 72 87 LYS HD3 H 1.589 0.026 2 910 72 87 LYS HE2 H 2.888 0.003 2 911 72 87 LYS HE3 H 2.888 0.003 2 912 72 87 LYS C C 174.348 0.0 1 913 72 87 LYS CA C 54.032 0.027 1 914 72 87 LYS CB C 35.302 0.02 1 915 72 87 LYS CG C 24.701 0.04 1 916 72 87 LYS CD C 29.071 0.108 1 917 72 87 LYS CE C 42.078 0.007 1 918 72 87 LYS N N 116.440 0.077 1 919 73 88 ILE H H 8.945 0.005 1 920 73 88 ILE HA H 3.922 0.026 1 921 73 88 ILE HB H 1.310 0.02 1 922 73 88 ILE HG12 H 0.828 0.023 2 923 73 88 ILE HG13 H 0.828 0.025 2 924 73 88 ILE HG2 H -0.086 0.003 1 925 73 88 ILE HD1 H 0.007 0.001 1 926 73 88 ILE C C 174.645 0.0 1 927 73 88 ILE CA C 58.268 0.122 1 928 73 88 ILE CB C 39.131 0.024 1 929 73 88 ILE CG1 C 25.704 0.392 1 930 73 88 ILE CG2 C 15.930 0.03 1 931 73 88 ILE CD1 C 9.660 0.036 1 932 73 88 ILE N N 122.265 0.073 1 933 74 89 ASN H H 7.647 0.024 1 934 74 89 ASN HA H 5.165 0.006 1 935 74 89 ASN HB2 H 2.791 0.035 2 936 74 89 ASN HB3 H 3.357 0.019 2 937 74 89 ASN C C 175.470 0.0 1 938 74 89 ASN CA C 51.252 0.056 1 939 74 89 ASN CB C 40.195 0.157 1 940 74 89 ASN N N 124.029 0.022 1 941 75 90 SER H H 8.520 0.021 1 942 75 90 SER HA H 4.108 0.023 1 943 75 90 SER HB2 H 3.923 0.019 2 944 75 90 SER HB3 H 3.922 0.024 2 945 75 90 SER CA C 61.507 0.474 1 946 75 90 SER CB C 63.152 0.326 1 947 75 90 SER N N 113.406 0.0 1 948 76 91 GLU H H 8.314 0.019 1 949 76 91 GLU HA H 4.186 0.032 1 950 76 91 GLU HB2 H 2.202 0.032 2 951 76 91 GLU HB3 H 2.202 0.033 2 952 76 91 GLU HG2 H 2.303 0.027 2 953 76 91 GLU HG3 H 2.300 0.027 2 954 76 91 GLU C C 179.364 0.0 1 955 76 91 GLU CA C 59.354 0.28 1 956 76 91 GLU CB C 29.877 0.302 1 957 76 91 GLU CG C 36.633 0.114 1 958 76 91 GLU N N 121.160 0.124 1 959 77 92 THR H H 8.378 0.025 1 960 77 92 THR HA H 4.425 0.039 1 961 77 92 THR HB H 4.468 0.019 1 962 77 92 THR HG2 H 1.410 0.031 1 963 77 92 THR C C 176.754 0.0 1 964 77 92 THR CA C 63.547 0.005 1 965 77 92 THR CB C 69.706 0.043 1 966 77 92 THR CG2 C 23.102 0.338 1 967 77 92 THR N N 112.074 0.014 1 968 78 93 ALA H H 8.642 0.007 1 969 78 93 ALA HA H 3.558 0.022 1 970 78 93 ALA HB H 1.357 0.02 1 971 78 93 ALA C C 181.026 . 1 972 78 93 ALA CA C 55.370 0.018 1 973 78 93 ALA CB C 18.541 0.061 1 974 78 93 ALA N N 124.967 0.015 1 975 79 94 GLY H H 7.973 0.012 1 976 79 94 GLY HA2 H 3.954 0.017 2 977 79 94 GLY HA3 H 3.955 0.013 2 978 79 94 GLY C C 176.552 0.0 1 979 79 94 GLY CA C 47.764 0.038 1 980 79 94 GLY N N 105.851 0.0 1 981 80 95 THR H H 7.636 0.022 1 982 80 95 THR HA H 3.893 0.033 1 983 80 95 THR HB H 3.928 0.017 1 984 80 95 THR HG2 H 0.728 0.017 1 985 80 95 THR C C 176.930 0.0 1 986 80 95 THR CA C 65.789 0.034 1 987 80 95 THR CB C 68.690 0.01 1 988 80 95 THR CG2 C 21.368 0.363 1 989 80 95 THR N N 118.416 0.023 1 990 81 96 TRP H H 8.174 0.028 1 991 81 96 TRP HA H 4.424 0.017 1 992 81 96 TRP HB2 H 2.737 0.018 2 993 81 96 TRP HB3 H 3.245 0.016 2 994 81 96 TRP HD1 H 7.169 0.008 1 995 81 96 TRP HE1 H 10.409 0.001 1 996 81 96 TRP HE3 H 7.579 0.031 1 997 81 96 TRP HZ2 H 7.523 0.032 1 998 81 96 TRP HZ3 H 7.154 0.01 1 999 81 96 TRP HH2 H 7.161 0.005 1 1000 81 96 TRP C C 178.796 . 1 1001 81 96 TRP CA C 60.766 0.042 1 1002 81 96 TRP CB C 28.550 0.025 1 1003 81 96 TRP CD1 C 127.150 . 1 1004 81 96 TRP CE3 C 119.807 . 1 1005 81 96 TRP CZ2 C 115.412 . 1 1006 81 96 TRP CZ3 C 122.144 . 1 1007 81 96 TRP CH2 C 125.315 . 1 1008 81 96 TRP N N 122.502 0.039 1 1009 81 96 TRP NE1 N 128.189 0.012 1 1010 82 97 GLY H H 8.989 0.02 1 1011 82 97 GLY HA2 H 4.090 0.023 2 1012 82 97 GLY HA3 H 4.425 0.025 2 1013 82 97 GLY C C 176.890 . 1 1014 82 97 GLY CA C 47.718 0.037 1 1015 82 97 GLY N N 110.115 0.022 1 1016 83 98 ARG H H 7.768 0.018 1 1017 83 98 ARG HA H 4.263 0.03 1 1018 83 98 ARG HB2 H 1.971 0.024 2 1019 83 98 ARG HB3 H 1.963 0.03 2 1020 83 98 ARG HG2 H 1.796 0.021 2 1021 83 98 ARG HG3 H 1.570 0.003 2 1022 83 98 ARG HD2 H 3.214 0.006 2 1023 83 98 ARG HD3 H 3.212 0.003 2 1024 83 98 ARG C C 178.850 0.0 1 1025 83 98 ARG CA C 59.733 0.461 1 1026 83 98 ARG CB C 29.290 0.369 1 1027 83 98 ARG CG C 27.265 0.341 1 1028 83 98 ARG CD C 43.341 0.024 1 1029 83 98 ARG N N 123.013 0.012 1 1030 84 99 SER H H 8.100 0.023 1 1031 84 99 SER HA H 4.254 0.024 1 1032 84 99 SER HB2 H 3.916 0.028 2 1033 84 99 SER HB3 H 3.918 0.03 2 1034 84 99 SER CA C 62.431 0.088 1 1035 84 99 SER CB C 63.171 0.343 1 1036 84 99 SER N N 116.160 0.029 1 1037 85 100 LEU H H 8.853 0.011 1 1038 85 100 LEU HA H 4.139 0.032 1 1039 85 100 LEU HB2 H 1.954 0.034 2 1040 85 100 LEU HB3 H 1.954 0.035 2 1041 85 100 LEU HG H 1.787 0.024 1 1042 85 100 LEU HD1 H 0.838 0.028 2 1043 85 100 LEU HD2 H 0.993 0.019 2 1044 85 100 LEU C C 178.309 . 1 1045 85 100 LEU CA C 58.930 0.441 1 1046 85 100 LEU CB C 42.544 0.176 1 1047 85 100 LEU CG C 27.009 0.216 1 1048 85 100 LEU CD1 C 25.884 . 2 1049 85 100 LEU CD2 C 24.408 . 2 1050 85 100 LEU N N 122.955 0.024 1 1051 86 101 GLY H H 8.344 0.013 1 1052 86 101 GLY HA2 H 3.663 0.02 2 1053 86 101 GLY HA3 H 4.102 0.031 2 1054 86 101 GLY C C 176.443 0.0 1 1055 86 101 GLY CA C 47.693 0.03 1 1056 86 101 GLY N N 105.749 0.024 1 1057 87 102 GLU H H 8.638 0.007 1 1058 87 102 GLU HA H 4.160 0.037 1 1059 87 102 GLU HB2 H 2.146 0.043 2 1060 87 102 GLU HB3 H 2.186 0.034 2 1061 87 102 GLU HG2 H 2.466 0.025 2 1062 87 102 GLU HG3 H 2.319 0.039 2 1063 87 102 GLU C C 178.742 . 1 1064 87 102 GLU CA C 59.360 0.324 1 1065 87 102 GLU CB C 29.688 0.376 1 1066 87 102 GLU CG C 36.696 0.121 1 1067 87 102 GLU N N 122.346 0.02 1 1068 88 103 CYS H H 7.806 0.026 1 1069 88 103 CYS HA H 4.335 0.032 1 1070 88 103 CYS HB2 H 3.362 0.017 2 1071 88 103 CYS HB3 H 3.518 0.032 2 1072 88 103 CYS C C 177.201 0.0 1 1073 88 103 CYS CA C 60.401 0.077 1 1074 88 103 CYS CB C 38.353 0.298 1 1075 88 103 CYS N N 119.267 0.018 1 1076 89 104 ILE H H 8.606 0.023 1 1077 89 104 ILE HA H 3.586 0.032 1 1078 89 104 ILE HB H 1.839 0.02 1 1079 89 104 ILE HG12 H 0.688 0.015 2 1080 89 104 ILE HG13 H 2.110 0.028 2 1081 89 104 ILE HG2 H 0.919 0.035 1 1082 89 104 ILE HD1 H 0.852 0.031 1 1083 89 104 ILE C C 177.795 . 1 1084 89 104 ILE CA C 65.625 0.274 1 1085 89 104 ILE CB C 38.691 0.098 1 1086 89 104 ILE CG1 C 29.959 0.347 1 1087 89 104 ILE CG2 C 18.664 0.358 1 1088 89 104 ILE CD1 C 17.889 0.454 1 1089 89 104 ILE N N 123.468 0.022 1 1090 90 105 GLY H H 8.644 0.019 1 1091 90 105 GLY HA2 H 3.956 0.002 2 1092 90 105 GLY HA3 H 4.279 0.012 2 1093 90 105 GLY C C 176.241 . 1 1094 90 105 GLY CA C 47.754 0.032 1 1095 90 105 GLY N N 106.182 0.019 1 1096 91 106 LYS H H 7.992 0.013 1 1097 91 106 LYS HA H 4.241 0.032 1 1098 91 106 LYS HB2 H 2.029 0.023 2 1099 91 106 LYS HB3 H 2.031 0.025 2 1100 91 106 LYS HG2 H 1.642 0.031 2 1101 91 106 LYS HG3 H 1.505 0.019 2 1102 91 106 LYS HD2 H 1.765 0.024 2 1103 91 106 LYS HD3 H 1.760 0.021 2 1104 91 106 LYS HE2 H 3.040 0.036 2 1105 91 106 LYS HE3 H 3.031 0.04 2 1106 91 106 LYS C C 178.471 0.0 1 1107 91 106 LYS CA C 59.755 0.449 1 1108 91 106 LYS CB C 32.529 0.255 1 1109 91 106 LYS CG C 25.133 0.286 1 1110 91 106 LYS CD C 29.335 0.426 1 1111 91 106 LYS CE C 42.740 . 1 1112 91 106 LYS N N 121.515 0.024 1 1113 92 107 ASP H H 8.120 0.021 1 1114 92 107 ASP HA H 4.412 0.021 1 1115 92 107 ASP HB2 H 2.803 0.028 2 1116 92 107 ASP HB3 H 2.802 0.027 2 1117 92 107 ASP C C 177.363 . 1 1118 92 107 ASP CA C 58.810 0.369 1 1119 92 107 ASP CB C 43.014 0.284 1 1120 92 107 ASP N N 119.938 0.012 1 1121 93 108 PHE H H 8.923 0.016 1 1122 93 108 PHE HA H 4.120 0.025 1 1123 93 108 PHE HB2 H 3.370 0.028 1 1124 93 108 PHE HB3 H 3.370 0.028 1 1125 93 108 PHE HD1 H 7.144 0.014 1 1126 93 108 PHE HD2 H 7.144 0.014 1 1127 93 108 PHE HE1 H 6.935 0.032 1 1128 93 108 PHE HE2 H 6.935 0.032 1 1129 93 108 PHE C C 177.755 0.0 1 1130 93 108 PHE CA C 61.674 0.287 1 1131 93 108 PHE CB C 39.987 0.117 1 1132 93 108 PHE CD1 C 132.394 . 1 1133 93 108 PHE CD2 C 132.394 . 1 1134 93 108 PHE N N 117.917 0.026 1 1135 94 109 ALA H H 8.498 0.009 1 1136 94 109 ALA HA H 3.823 0.024 1 1137 94 109 ALA HB H 1.653 0.011 1 1138 94 109 ALA C C 180.121 . 1 1139 94 109 ALA CA C 55.227 0.02 1 1140 94 109 ALA CB C 18.336 0.021 1 1141 94 109 ALA N N 120.634 0.125 1 1142 95 110 GLU H H 8.166 0.018 1 1143 95 110 GLU HA H 3.868 0.027 1 1144 95 110 GLU HB2 H 2.068 0.033 2 1145 95 110 GLU HB3 H 2.224 0.03 2 1146 95 110 GLU HG2 H 2.481 0.028 2 1147 95 110 GLU HG3 H 2.253 0.036 2 1148 95 110 GLU C C 178.093 0.0 1 1149 95 110 GLU CA C 58.662 0.27 1 1150 95 110 GLU CB C 29.473 0.283 1 1151 95 110 GLU CG C 36.712 0.136 1 1152 95 110 GLU N N 117.214 0.17 1 1153 96 111 LYS H H 7.606 0.015 1 1154 96 111 LYS HA H 3.843 0.008 1 1155 96 111 LYS HB2 H 0.804 0.028 2 1156 96 111 LYS HB3 H 1.224 0.018 2 1157 96 111 LYS HG2 H 1.371 0.035 2 1158 96 111 LYS HG3 H 1.055 0.049 2 1159 96 111 LYS HD2 H 1.455 0.035 2 1160 96 111 LYS HD3 H 1.448 0.024 2 1161 96 111 LYS HE2 H 2.893 0.007 2 1162 96 111 LYS HE3 H 2.891 0.006 2 1163 96 111 LYS C C 178.458 . 1 1164 96 111 LYS CA C 58.453 0.021 1 1165 96 111 LYS CB C 33.580 0.052 1 1166 96 111 LYS CG C 26.243 0.387 1 1167 96 111 LYS CD C 28.739 0.31 1 1168 96 111 LYS CE C 42.078 . 1 1169 96 111 LYS N N 116.069 0.251 1 1170 97 112 HIS H H 7.792 0.019 1 1171 97 112 HIS HA H 4.639 0.025 1 1172 97 112 HIS HB2 H 1.780 0.026 2 1173 97 112 HIS HB3 H 2.471 0.031 2 1174 97 112 HIS HD2 H 6.913 0.026 1 1175 97 112 HIS C C 175.984 0.0 1 1176 97 112 HIS CA C 56.947 0.0 1 1177 97 112 HIS CB C 32.908 0.015 1 1178 97 112 HIS CD2 C 119.920 . 1 1179 97 112 HIS N N 111.877 0.02 1 1180 98 113 LEU H H 7.769 0.015 1 1181 98 113 LEU HA H 4.603 0.007 1 1182 98 113 LEU HB2 H 1.558 0.012 2 1183 98 113 LEU HB3 H 1.898 0.033 2 1184 98 113 LEU HG H 1.413 0.032 1 1185 98 113 LEU HD1 H 0.820 0.026 2 1186 98 113 LEU HD2 H 0.667 0.009 2 1187 98 113 LEU C C 176.308 0.0 1 1188 98 113 LEU CA C 54.571 . 1 1189 98 113 LEU CB C 42.570 0.325 1 1190 98 113 LEU CG C 26.650 0.444 1 1191 98 113 LEU CD1 C 23.712 . 2 1192 98 113 LEU CD2 C 23.260 . 2 1193 98 113 LEU N N 116.503 0.023 1 1194 99 114 ILE H H 7.476 0.014 1 1195 99 114 ILE HA H 4.389 0.032 1 1196 99 114 ILE HB H 1.812 0.033 1 1197 99 114 ILE HG12 H 1.410 0.029 2 1198 99 114 ILE HG13 H 1.094 0.031 2 1199 99 114 ILE HG2 H 0.915 0.027 1 1200 99 114 ILE HD1 H 0.819 0.015 1 1201 99 114 ILE C C 174.186 0.0 1 1202 99 114 ILE CA C 59.002 0.273 1 1203 99 114 ILE CB C 38.546 0.008 1 1204 99 114 ILE CG1 C 27.012 0.078 1 1205 99 114 ILE CG2 C 17.512 0.412 1 1206 99 114 ILE CD1 C 12.737 . 1 1207 99 114 ILE N N 120.299 0.046 1 1208 100 115 PRO HA H 4.355 0.016 1 1209 100 115 PRO HB2 H 1.915 0.009 2 1210 100 115 PRO HB3 H 2.231 0.036 2 1211 100 115 PRO HG2 H 2.044 0.018 2 1212 100 115 PRO HG3 H 2.047 0.02 2 1213 100 115 PRO HD2 H 3.855 0.028 2 1214 100 115 PRO HD3 H 3.621 0.015 2 1215 100 115 PRO C C 175.808 . 1 1216 100 115 PRO CA C 63.559 0.035 1 1217 100 115 PRO CB C 31.695 0.327 1 1218 100 115 PRO CG C 27.294 0.205 1 1219 100 115 PRO CD C 50.946 0.312 1 1220 101 116 LYS H H 7.852 0.031 1 1221 101 116 LYS HA H 4.145 0.018 1 1222 101 116 LYS HB2 H 1.678 0.027 2 1223 101 116 LYS HB3 H 1.823 0.0 2 1224 101 116 LYS HG2 H 1.401 0.025 2 1225 101 116 LYS HG3 H 1.402 0.026 2 1226 101 116 LYS HD2 H 1.644 0.015 2 1227 101 116 LYS HD3 H 1.659 0.037 2 1228 101 116 LYS HE2 H 3.121 0.034 2 1229 101 116 LYS HE3 H 3.112 0.03 2 1230 101 116 LYS C C 181.513 . 1 1231 101 116 LYS CA C 57.471 0.024 1 1232 101 116 LYS CB C 34.005 0.051 1 1233 101 116 LYS CG C 26.025 0.103 1 1234 101 116 LYS CD C 28.899 0.227 1 1235 101 116 LYS CE C 42.806 0.178 1 1236 101 116 LYS N N 127.128 0.005 1 stop_ save_