data_25927 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Curli secretion specificity factor CsgE W48A/F79A mutant ; _BMRB_accession_number 25927 _BMRB_flat_file_name bmr25927.str _Entry_type original _Submission_date 2015-12-21 _Accession_date 2015-12-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'curli secretion specificity factor' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shu Qin . . 2 Krezel Andrzej M. . 3 Frieden Carl . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 611 "13C chemical shifts" 470 "15N chemical shifts" 116 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-22 update BMRB 'update entry citation' 2016-06-13 original author 'original release' stop_ _Original_release_date 2016-06-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR structure of CsgE: Structural insights into a chaperone and regulator protein important for functional amyloid formation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27298344 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shu Qin . . 2 Krezel Andrzej M. . 3 Hultgren Scott J. . 4 Frieden Carl . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 113 _Journal_issue 26 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7130 _Page_last 7135 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Curli secretion specificity factor CsgE W48A/F79A mutant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 13021.44 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; AVEVEVPGLLTDHTVSSIGH DFYRAFSDKWESDYTGNLTI NERPSARAGSWITITVNQDV IFQTFLFPLKRDFEKTVVAA LIQTEEALNRRQINQALLST GDLAHDEF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 VAL 3 3 GLU 4 4 VAL 5 5 GLU 6 6 VAL 7 7 PRO 8 8 GLY 9 9 LEU 10 10 LEU 11 11 THR 12 12 ASP 13 13 HIS 14 14 THR 15 15 VAL 16 16 SER 17 17 SER 18 18 ILE 19 19 GLY 20 20 HIS 21 21 ASP 22 22 PHE 23 23 TYR 24 24 ARG 25 25 ALA 26 26 PHE 27 27 SER 28 28 ASP 29 29 LYS 30 30 TRP 31 31 GLU 32 32 SER 33 33 ASP 34 34 TYR 35 35 THR 36 36 GLY 37 37 ASN 38 38 LEU 39 39 THR 40 40 ILE 41 41 ASN 42 42 GLU 43 43 ARG 44 44 PRO 45 45 SER 46 46 ALA 47 47 ARG 48 48 ALA 49 49 GLY 50 50 SER 51 51 TRP 52 52 ILE 53 53 THR 54 54 ILE 55 55 THR 56 56 VAL 57 57 ASN 58 58 GLN 59 59 ASP 60 60 VAL 61 61 ILE 62 62 PHE 63 63 GLN 64 64 THR 65 65 PHE 66 66 LEU 67 67 PHE 68 68 PRO 69 69 LEU 70 70 LYS 71 71 ARG 72 72 ASP 73 73 PHE 74 74 GLU 75 75 LYS 76 76 THR 77 77 VAL 78 78 VAL 79 79 ALA 80 80 ALA 81 81 LEU 82 82 ILE 83 83 GLN 84 84 THR 85 85 GLU 86 86 GLU 87 87 ALA 88 88 LEU 89 89 ASN 90 90 ARG 91 91 ARG 92 92 GLN 93 93 ILE 94 94 ASN 95 95 GLN 96 96 ALA 97 97 LEU 98 98 LEU 99 99 SER 100 100 THR 101 101 GLY 102 102 ASP 103 103 LEU 104 104 ALA 105 105 HIS 106 106 ASP 107 107 GLU 108 108 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP P0AE95 CSGE_ECOLI . . . . . GB ECK1025 csgE . . . . . NCBI 945711 csgE . . . . . GB EcoGene:EG13411 csgE . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Variant _Gene_mnemonic $entity enterobacteria 562 Bacteria . Escherichia coli K-12 MC4100 csgE 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 'recombinant technology' . Escherichia coli BL21(DE3) pET11d stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 180 uM '[U-100% 15N]' 'potassium phosphate' 10 mM 'natural abundance' D2O 10 % '[U-100% 13C; U-100% 15N; U-80% 2H]' H2O 90 % 'natural abundance' stop_ save_ save_15N-13C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 180 uM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 10 mM 'natural abundance' D2O 10 % '[U-100% 13C; U-100% 15N; U-80% 2H]' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_Amber _Saveframe_category software _Name Amber _Version 12 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $15N-13C save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $15N-13C save_ save_2D_1H-13C_HSQC_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $15N-13C save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $15N-13C save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $15N-13C save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $15N-13C save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $15N-13C save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $15N-13C save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $15N-13C save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $15N-13C save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $15N-13C save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $15N-13C 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' 10 . mM pH 5.8 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HSQC aromatic' '2D 1H-13C HSQC aliphatic' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D HN(CO)CA' '3D H(CCO)NH' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $15N $15N-13C stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA HA H 4.130 0.007 1 2 1 1 ALA HB H 1.522 0.004 2 3 1 1 ALA C C 173.740 0.000 1 4 1 1 ALA CA C 51.786 0.018 1 5 1 1 ALA CB C 19.494 0.036 1 6 2 2 VAL H H 8.453 0.007 1 7 2 2 VAL HA H 4.132 0.006 1 8 2 2 VAL HB H 2.063 0.002 1 9 2 2 VAL HG1 H 0.938 0.006 2 10 2 2 VAL HG2 H 0.938 0.006 2 11 2 2 VAL C C 175.957 0.008 1 12 2 2 VAL CA C 62.517 0.031 1 13 2 2 VAL CB C 32.676 0.011 1 14 2 2 VAL CG1 C 21.193 0.006 1 15 2 2 VAL CG2 C 20.454 0.033 1 16 2 2 VAL N N 119.413 0.024 1 17 3 3 GLU H H 8.587 0.004 1 18 3 3 GLU HA H 4.348 0.008 1 19 3 3 GLU HB2 H 1.994 0.009 1 20 3 3 GLU HB3 H 1.913 0.006 1 21 3 3 GLU HG2 H 2.285 0.013 1 22 3 3 GLU HG3 H 2.193 0.006 1 23 3 3 GLU C C 176.154 0.004 1 24 3 3 GLU CA C 56.469 0.040 1 25 3 3 GLU CB C 30.382 0.030 1 26 3 3 GLU CG C 36.113 0.019 1 27 3 3 GLU N N 125.255 0.030 1 28 4 4 VAL H H 8.172 0.004 1 29 4 4 VAL HA H 4.121 0.000 1 30 4 4 VAL HB H 2.050 0.002 1 31 4 4 VAL HG1 H 0.922 0.002 2 32 4 4 VAL HG2 H 0.922 0.002 2 33 4 4 VAL C C 175.762 0.002 1 34 4 4 VAL CA C 62.028 0.015 1 35 4 4 VAL CB C 33.056 0.031 1 36 4 4 VAL CG1 C 21.272 0.000 1 37 4 4 VAL CG2 C 20.692 0.319 1 38 4 4 VAL N N 121.132 0.032 1 39 5 5 GLU H H 8.472 0.004 1 40 5 5 GLU HA H 4.324 0.003 1 41 5 5 GLU HB2 H 1.970 0.005 1 42 5 5 GLU HB3 H 1.916 0.004 1 43 5 5 GLU HG2 H 2.271 0.008 1 44 5 5 GLU HG3 H 2.201 0.009 1 45 5 5 GLU C C 176.006 0.015 1 46 5 5 GLU CA C 56.389 0.032 1 47 5 5 GLU CB C 30.419 0.020 1 48 5 5 GLU CG C 36.179 0.056 1 49 5 5 GLU N N 125.223 0.031 1 50 6 6 VAL H H 8.288 0.002 1 51 6 6 VAL HA H 4.436 0.003 1 52 6 6 VAL HB H 2.090 0.000 1 53 6 6 VAL HG1 H 0.949 0.000 2 54 6 6 VAL HG2 H 0.949 0.000 2 55 6 6 VAL CA C 59.746 0.021 1 56 6 6 VAL CB C 32.738 0.000 1 57 6 6 VAL N N 123.435 0.048 1 58 7 7 PRO HA H 4.436 0.007 1 59 7 7 PRO HB2 H 1.956 0.009 1 60 7 7 PRO HB3 H 2.300 0.006 1 61 7 7 PRO HG2 H 2.062 0.007 1 62 7 7 PRO HG3 H 1.980 0.018 1 63 7 7 PRO HD2 H 3.716 0.007 1 64 7 7 PRO HD3 H 3.845 0.005 1 65 7 7 PRO C C 177.461 0.005 1 66 7 7 PRO CA C 63.345 0.027 1 67 7 7 PRO CB C 32.304 0.029 1 68 7 7 PRO CG C 27.435 0.023 1 69 7 7 PRO CD C 51.016 0.009 1 70 8 8 GLY H H 8.334 0.006 1 71 8 8 GLY HA2 H 4.050 0.008 1 72 8 8 GLY HA3 H 3.938 0.005 1 73 8 8 GLY C C 173.995 0.013 1 74 8 8 GLY CA C 45.426 0.022 1 75 8 8 GLY N N 108.925 0.025 1 76 9 9 LEU H H 8.150 0.005 1 77 9 9 LEU HA H 4.459 0.004 1 78 9 9 LEU HB2 H 1.686 0.010 2 79 9 9 LEU HB3 H 1.686 0.010 2 80 9 9 LEU HD1 H 0.963 0.008 2 81 9 9 LEU HD2 H 0.886 0.006 2 82 9 9 LEU C C 176.870 0.013 1 83 9 9 LEU CA C 55.621 0.025 1 84 9 9 LEU CB C 43.048 0.036 1 85 9 9 LEU CG C 27.074 0.000 1 86 9 9 LEU CD1 C 24.934 0.013 1 87 9 9 LEU CD2 C 23.636 0.027 1 88 9 9 LEU N N 121.559 0.048 1 89 10 10 LEU H H 8.348 0.007 1 90 10 10 LEU HA H 5.161 0.011 1 91 10 10 LEU HB2 H 1.818 0.006 1 92 10 10 LEU HB3 H 1.455 0.010 1 93 10 10 LEU HG H 1.646 0.011 1 94 10 10 LEU HD1 H 0.776 0.010 2 95 10 10 LEU HD2 H 0.610 0.006 2 96 10 10 LEU C C 177.427 0.006 1 97 10 10 LEU CA C 53.862 0.038 1 98 10 10 LEU CB C 43.648 0.021 1 99 10 10 LEU CG C 27.552 0.024 1 100 10 10 LEU CD1 C 25.452 0.072 2 101 10 10 LEU CD2 C 25.451 0.083 2 102 10 10 LEU N N 122.690 0.075 1 103 11 11 THR H H 9.186 0.005 1 104 11 11 THR HA H 4.295 0.013 1 105 11 11 THR HB H 4.112 0.005 1 106 11 11 THR HG2 H 0.799 0.005 2 107 11 11 THR C C 172.853 0.003 1 108 11 11 THR CA C 63.577 0.031 1 109 11 11 THR CB C 69.325 0.040 1 110 11 11 THR CG2 C 21.377 0.000 1 111 11 11 THR N N 124.118 0.044 1 112 12 12 ASP H H 8.880 0.006 1 113 12 12 ASP HA H 4.297 0.007 1 114 12 12 ASP HB2 H 0.796 0.006 1 115 12 12 ASP HB3 H 2.495 0.006 1 116 12 12 ASP C C 176.060 0.006 1 117 12 12 ASP CA C 53.779 0.082 1 118 12 12 ASP CB C 39.044 0.048 1 119 12 12 ASP N N 127.226 0.035 1 120 13 13 HIS H H 8.867 0.006 1 121 13 13 HIS HA H 5.308 0.013 1 122 13 13 HIS HB2 H 2.901 0.006 1 123 13 13 HIS HB3 H 3.733 0.003 1 124 13 13 HIS HD2 H 7.191 0.003 1 125 13 13 HIS C C 175.365 0.003 1 126 13 13 HIS CA C 53.158 0.077 1 127 13 13 HIS CB C 28.954 0.037 1 128 13 13 HIS CD2 C 118.077 0.045 1 129 13 13 HIS N N 127.146 0.052 1 130 14 14 THR H H 8.583 0.003 1 131 14 14 THR HA H 4.522 0.000 1 132 14 14 THR HB H 4.315 0.008 1 133 14 14 THR HG2 H 1.203 0.000 2 134 14 14 THR C C 174.626 0.014 1 135 14 14 THR CA C 63.245 0.088 1 136 14 14 THR CB C 70.178 0.160 1 137 14 14 THR CG2 C 21.582 0.000 1 138 14 14 THR N N 112.885 0.031 1 139 15 15 VAL H H 9.104 0.006 1 140 15 15 VAL HA H 4.645 0.000 1 141 15 15 VAL HB H 2.056 0.003 1 142 15 15 VAL HG1 H 0.885 0.001 2 143 15 15 VAL HG2 H 0.738 0.006 2 144 15 15 VAL C C 175.216 0.009 1 145 15 15 VAL CA C 62.263 0.057 1 146 15 15 VAL CB C 35.380 0.025 1 147 15 15 VAL CG1 C 21.433 0.022 1 148 15 15 VAL CG2 C 19.156 0.002 1 149 15 15 VAL N N 113.207 0.056 1 150 16 16 SER H H 9.340 0.003 1 151 16 16 SER HA H 4.196 0.014 1 152 16 16 SER HB2 H 3.691 0.004 2 153 16 16 SER HB3 H 3.691 0.004 2 154 16 16 SER C C 174.515 0.006 1 155 16 16 SER CA C 57.126 0.021 1 156 16 16 SER CB C 67.073 0.020 1 157 16 16 SER N N 122.970 0.040 1 158 17 17 SER H H 8.926 0.004 1 159 17 17 SER HA H 4.157 0.004 1 160 17 17 SER HB2 H 3.970 0.005 2 161 17 17 SER HB3 H 3.970 0.005 2 162 17 17 SER C C 176.576 0.014 1 163 17 17 SER CA C 62.451 0.116 1 164 17 17 SER CB C 62.539 0.067 1 165 17 17 SER N N 116.643 0.052 1 166 18 18 ILE H H 7.848 0.005 1 167 18 18 ILE HA H 4.071 0.009 1 168 18 18 ILE HB H 1.744 0.006 1 169 18 18 ILE HG12 H 1.551 0.007 1 170 18 18 ILE HG13 H 1.201 0.005 1 171 18 18 ILE HG2 H 0.898 0.006 2 172 18 18 ILE HD1 H 0.846 0.012 2 173 18 18 ILE C C 177.925 0.003 1 174 18 18 ILE CA C 64.381 0.038 1 175 18 18 ILE CB C 37.580 0.034 1 176 18 18 ILE CG1 C 29.012 0.050 1 177 18 18 ILE CG2 C 17.877 0.021 1 178 18 18 ILE CD1 C 13.942 0.050 1 179 18 18 ILE N N 120.198 0.054 1 180 19 19 GLY H H 7.921 0.011 1 181 19 19 GLY HA2 H 4.157 0.007 1 182 19 19 GLY HA3 H 3.485 0.008 1 183 19 19 GLY C C 176.153 0.005 1 184 19 19 GLY CA C 46.840 0.047 1 185 19 19 GLY N N 111.905 0.053 1 186 20 20 HIS H H 8.842 0.003 1 187 20 20 HIS HA H 4.762 0.011 1 188 20 20 HIS HB2 H 3.325 0.003 1 189 20 20 HIS HB3 H 3.504 0.005 1 190 20 20 HIS HD2 H 7.184 0.002 1 191 20 20 HIS C C 178.606 0.005 1 192 20 20 HIS CA C 57.858 0.066 1 193 20 20 HIS CB C 27.715 0.019 1 194 20 20 HIS N N 120.808 0.039 1 195 21 21 ASP H H 8.592 0.005 1 196 21 21 ASP HA H 4.534 0.004 1 197 21 21 ASP HB2 H 3.045 0.008 1 198 21 21 ASP HB3 H 2.531 0.004 1 199 21 21 ASP C C 179.630 0.003 1 200 21 21 ASP CA C 57.505 0.149 1 201 21 21 ASP CB C 39.765 0.040 1 202 21 21 ASP N N 121.572 0.026 1 203 22 22 PHE H H 8.790 0.007 1 204 22 22 PHE HA H 4.095 0.011 1 205 22 22 PHE HB2 H 3.148 0.009 1 206 22 22 PHE HB3 H 3.642 0.007 1 207 22 22 PHE HD1 H 6.838 0.006 3 208 22 22 PHE HD2 H 6.838 0.006 3 209 22 22 PHE HE1 H 6.759 0.006 3 210 22 22 PHE HE2 H 6.759 0.006 3 211 22 22 PHE HZ H 6.803 0.015 1 212 22 22 PHE C C 175.647 0.002 1 213 22 22 PHE CA C 62.928 0.025 1 214 22 22 PHE CB C 39.147 0.072 1 215 22 22 PHE CD1 C 132.077 0.029 3 216 22 22 PHE CD2 C 132.069 0.034 3 217 22 22 PHE CE1 C 130.264 0.069 3 218 22 22 PHE CE2 C 130.263 0.068 3 219 22 22 PHE CZ C 128.576 0.094 1 220 22 22 PHE N N 123.889 0.026 1 221 23 23 TYR H H 9.008 0.008 1 222 23 23 TYR HA H 3.781 0.006 1 223 23 23 TYR HB2 H 3.055 0.006 1 224 23 23 TYR HB3 H 3.346 0.007 1 225 23 23 TYR HD1 H 6.908 0.009 3 226 23 23 TYR HD2 H 6.908 0.009 3 227 23 23 TYR HE1 H 6.567 0.007 3 228 23 23 TYR HE2 H 6.567 0.007 3 229 23 23 TYR C C 177.585 0.011 1 230 23 23 TYR CA C 62.973 0.029 1 231 23 23 TYR CB C 38.379 0.048 1 232 23 23 TYR CD1 C 132.959 0.109 3 233 23 23 TYR CD2 C 132.951 0.094 3 234 23 23 TYR CE1 C 118.047 0.037 3 235 23 23 TYR CE2 C 118.044 0.029 3 236 23 23 TYR N N 119.855 0.049 1 237 24 24 ARG H H 8.576 0.006 1 238 24 24 ARG HA H 3.718 0.006 1 239 24 24 ARG HB2 H 2.020 0.012 2 240 24 24 ARG HB3 H 2.020 0.012 2 241 24 24 ARG HG2 H 1.809 0.001 1 242 24 24 ARG HG3 H 1.713 0.003 1 243 24 24 ARG HD2 H 3.284 0.012 2 244 24 24 ARG HD3 H 3.284 0.012 2 245 24 24 ARG C C 177.149 0.010 1 246 24 24 ARG CA C 59.360 0.025 1 247 24 24 ARG CB C 30.434 0.043 1 248 24 24 ARG CG C 27.055 0.007 1 249 24 24 ARG CD C 43.286 0.074 1 250 24 24 ARG N N 120.673 0.044 1 251 25 25 ALA H H 8.080 0.003 1 252 25 25 ALA HA H 4.111 0.001 1 253 25 25 ALA HB H 1.527 0.000 2 254 25 25 ALA C C 179.502 0.003 1 255 25 25 ALA CA C 54.810 0.030 1 256 25 25 ALA CB C 19.390 0.059 1 257 25 25 ALA N N 120.718 0.039 1 258 26 26 PHE H H 8.467 0.005 1 259 26 26 PHE HA H 3.498 0.007 1 260 26 26 PHE HB2 H 2.002 0.005 1 261 26 26 PHE HB3 H 2.634 0.007 1 262 26 26 PHE HD1 H 6.482 0.010 3 263 26 26 PHE HD2 H 6.482 0.010 3 264 26 26 PHE HE1 H 6.471 0.004 3 265 26 26 PHE HE2 H 6.471 0.004 3 266 26 26 PHE HZ H 6.320 0.005 1 267 26 26 PHE C C 177.120 0.011 1 268 26 26 PHE CA C 61.297 0.082 1 269 26 26 PHE CB C 39.907 0.045 1 270 26 26 PHE CD1 C 130.802 0.163 3 271 26 26 PHE CD2 C 130.812 0.149 3 272 26 26 PHE CE1 C 130.753 0.033 3 273 26 26 PHE CE2 C 130.753 0.033 3 274 26 26 PHE CZ C 130.344 0.002 1 275 26 26 PHE N N 118.193 0.033 1 276 27 27 SER H H 8.477 0.005 1 277 27 27 SER HA H 3.845 0.003 1 278 27 27 SER HB2 H 3.635 0.007 1 279 27 27 SER HB3 H 3.538 0.003 1 280 27 27 SER C C 176.828 0.002 1 281 27 27 SER CA C 61.656 0.029 1 282 27 27 SER CB C 62.952 0.048 1 283 27 27 SER N N 112.572 0.030 1 284 28 28 ASP H H 8.019 0.005 1 285 28 28 ASP HA H 4.424 0.004 1 286 28 28 ASP HB2 H 2.809 0.005 1 287 28 28 ASP HB3 H 2.585 0.004 1 288 28 28 ASP C C 177.325 0.012 1 289 28 28 ASP CA C 56.657 0.160 1 290 28 28 ASP CB C 41.274 0.089 1 291 28 28 ASP N N 119.022 0.060 1 292 29 29 LYS H H 6.910 0.006 1 293 29 29 LYS HA H 4.359 0.003 1 294 29 29 LYS HB2 H 1.849 0.004 1 295 29 29 LYS HB3 H 1.499 0.006 1 296 29 29 LYS HG2 H 1.345 0.008 2 297 29 29 LYS HG3 H 1.345 0.008 2 298 29 29 LYS HD2 H 1.416 0.000 2 299 29 29 LYS HD3 H 1.416 0.000 2 300 29 29 LYS HE2 H 2.930 0.005 2 301 29 29 LYS HE3 H 2.930 0.005 2 302 29 29 LYS C C 175.910 0.003 1 303 29 29 LYS CA C 55.164 0.072 1 304 29 29 LYS CB C 35.310 0.064 1 305 29 29 LYS CG C 25.317 0.017 1 306 29 29 LYS CD C 24.969 0.000 1 307 29 29 LYS N N 115.330 0.047 1 308 30 30 TRP H H 7.638 0.005 1 309 30 30 TRP HA H 4.177 0.005 1 310 30 30 TRP HB2 H 2.956 0.003 1 311 30 30 TRP HB3 H 2.673 0.003 1 312 30 30 TRP HD1 H 7.112 0.004 1 313 30 30 TRP HE1 H 10.421 0.003 1 314 30 30 TRP HE3 H 7.174 0.000 1 315 30 30 TRP HZ2 H 7.222 0.008 1 316 30 30 TRP HZ3 H 7.120 0.008 1 317 30 30 TRP HH2 H 6.796 0.013 1 318 30 30 TRP C C 175.188 0.026 1 319 30 30 TRP CA C 58.041 0.053 1 320 30 30 TRP CB C 29.920 0.054 1 321 30 30 TRP CD1 C 127.414 0.064 1 322 30 30 TRP CE3 C 119.700 0.000 1 323 30 30 TRP CZ2 C 114.840 0.079 1 324 30 30 TRP CZ3 C 121.728 0.017 1 325 30 30 TRP CH2 C 123.636 0.006 1 326 30 30 TRP N N 122.847 0.035 1 327 30 30 TRP NE1 N 129.283 0.058 1 328 31 31 GLU H H 7.426 0.014 1 329 31 31 GLU HA H 4.159 0.013 1 330 31 31 GLU HB2 H 1.713 0.008 1 331 31 31 GLU HB3 H 1.588 0.010 1 332 31 31 GLU HG2 H 1.979 0.013 2 333 31 31 GLU HG3 H 1.979 0.013 2 334 31 31 GLU C C 173.960 0.001 1 335 31 31 GLU CA C 55.114 0.042 1 336 31 31 GLU CB C 31.083 0.035 1 337 31 31 GLU CG C 35.326 0.023 1 338 31 31 GLU N N 128.182 0.028 1 339 32 32 SER H H 7.276 0.007 1 340 32 32 SER HA H 4.100 0.000 1 341 32 32 SER HB2 H 3.051 0.016 1 342 32 32 SER HB3 H 2.950 0.007 1 343 32 32 SER C C 173.864 0.039 1 344 32 32 SER CA C 57.344 0.042 1 345 32 32 SER CB C 64.220 0.033 1 346 32 32 SER N N 115.672 0.047 1 347 33 33 ASP H H 8.429 0.007 1 348 33 33 ASP HA H 4.623 0.007 1 349 33 33 ASP HB2 H 2.696 0.003 2 350 33 33 ASP HB3 H 2.639 0.005 2 351 33 33 ASP C C 176.175 0.033 1 352 33 33 ASP CA C 54.129 0.130 1 353 33 33 ASP CB C 40.610 0.040 1 354 33 33 ASP N N 123.759 0.033 1 355 34 34 TYR H H 8.649 0.006 1 356 34 34 TYR HA H 4.574 0.007 1 357 34 34 TYR HB2 H 3.074 0.015 1 358 34 34 TYR HB3 H 3.174 0.013 1 359 34 34 TYR HD1 H 7.214 0.004 3 360 34 34 TYR HD2 H 7.214 0.004 3 361 34 34 TYR HE1 H 6.721 0.004 3 362 34 34 TYR HE2 H 6.721 0.004 3 363 34 34 TYR C C 177.025 0.031 1 364 34 34 TYR CA C 58.817 0.046 1 365 34 34 TYR CB C 39.134 0.076 1 366 34 34 TYR CD1 C 133.825 0.043 3 367 34 34 TYR CD2 C 133.824 0.060 3 368 34 34 TYR CE1 C 118.402 0.020 3 369 34 34 TYR CE2 C 118.399 0.021 3 370 34 34 TYR N N 122.283 0.045 1 371 35 35 THR H H 8.067 0.008 1 372 35 35 THR HA H 4.311 0.005 1 373 35 35 THR HB H 4.362 0.005 1 374 35 35 THR HG2 H 1.159 0.007 2 375 35 35 THR C C 174.704 0.009 1 376 35 35 THR CA C 61.364 0.061 1 377 35 35 THR CB C 69.454 0.024 1 378 35 35 THR CG2 C 21.611 0.000 1 379 35 35 THR N N 116.852 0.044 1 380 36 36 GLY H H 5.732 0.010 1 381 36 36 GLY HA2 H 3.525 0.007 1 382 36 36 GLY HA3 H 4.099 0.007 1 383 36 36 GLY C C 171.455 0.006 1 384 36 36 GLY CA C 44.518 0.025 1 385 36 36 GLY N N 107.698 0.039 1 386 37 37 ASN H H 8.346 0.006 1 387 37 37 ASN HA H 4.985 0.006 1 388 37 37 ASN HB2 H 2.776 0.009 1 389 37 37 ASN HB3 H 2.642 0.003 1 390 37 37 ASN HD21 H 7.514 0.003 1 391 37 37 ASN HD22 H 6.763 0.004 1 392 37 37 ASN C C 175.393 0.011 1 393 37 37 ASN CA C 53.833 0.132 1 394 37 37 ASN CB C 40.513 0.046 1 395 37 37 ASN N N 117.424 0.049 1 396 37 37 ASN ND2 N 112.170 0.060 1 397 38 38 LEU H H 8.469 0.004 1 398 38 38 LEU HA H 4.998 0.007 1 399 38 38 LEU HB2 H 1.613 0.005 1 400 38 38 LEU HB3 H 1.362 0.008 1 401 38 38 LEU HG H 1.514 0.011 1 402 38 38 LEU HD1 H 0.558 0.005 2 403 38 38 LEU HD2 H 0.504 0.014 2 404 38 38 LEU C C 175.770 0.006 1 405 38 38 LEU CA C 55.014 0.046 1 406 38 38 LEU CB C 45.066 0.036 1 407 38 38 LEU CG C 25.382 0.159 1 408 38 38 LEU CD1 C 25.237 0.007 2 409 38 38 LEU CD2 C 25.232 0.018 2 410 38 38 LEU N N 126.809 0.037 1 411 39 39 THR H H 8.849 0.004 1 412 39 39 THR HA H 4.799 0.002 1 413 39 39 THR HB H 3.964 0.004 1 414 39 39 THR HG2 H 0.789 0.009 2 415 39 39 THR C C 172.224 0.001 1 416 39 39 THR CA C 61.958 0.063 1 417 39 39 THR CB C 70.327 0.058 1 418 39 39 THR CG2 C 21.710 0.000 1 419 39 39 THR N N 119.369 0.037 1 420 40 40 ILE H H 8.562 0.004 1 421 40 40 ILE HA H 4.520 0.013 1 422 40 40 ILE HB H 2.114 0.005 1 423 40 40 ILE HG12 H 1.406 0.019 2 424 40 40 ILE HG13 H 1.406 0.019 2 425 40 40 ILE HG2 H 0.832 0.003 2 426 40 40 ILE HD1 H 0.458 0.002 2 427 40 40 ILE C C 173.125 0.006 1 428 40 40 ILE CA C 61.181 0.055 1 429 40 40 ILE CB C 37.450 0.093 1 430 40 40 ILE CG1 C 18.164 0.000 1 431 40 40 ILE CG2 C 18.019 0.023 1 432 40 40 ILE CD1 C 13.064 0.058 1 433 40 40 ILE N N 125.490 0.056 1 434 41 41 ASN H H 9.173 0.003 1 435 41 41 ASN HA H 4.900 0.006 1 436 41 41 ASN HB2 H 2.942 0.004 1 437 41 41 ASN HB3 H 2.587 0.005 1 438 41 41 ASN HD21 H 6.785 0.002 1 439 41 41 ASN HD22 H 6.690 0.006 1 440 41 41 ASN C C 173.445 0.005 1 441 41 41 ASN CA C 52.079 0.100 1 442 41 41 ASN CB C 42.116 0.027 1 443 41 41 ASN N N 124.656 0.083 1 444 41 41 ASN ND2 N 116.595 0.040 1 445 42 42 GLU H H 7.741 0.003 1 446 42 42 GLU HA H 5.385 0.012 1 447 42 42 GLU HB2 H 1.853 0.008 1 448 42 42 GLU HB3 H 1.646 0.006 1 449 42 42 GLU HG2 H 2.046 0.002 1 450 42 42 GLU HG3 H 2.123 0.005 1 451 42 42 GLU C C 173.971 0.005 1 452 42 42 GLU CA C 54.130 0.027 1 453 42 42 GLU CB C 35.457 0.055 1 454 42 42 GLU CG C 35.686 0.087 1 455 42 42 GLU N N 120.095 0.025 1 456 43 43 ARG H H 9.039 0.003 1 457 43 43 ARG HA H 5.033 0.007 1 458 43 43 ARG HB2 H 2.017 0.004 1 459 43 43 ARG HB3 H 1.800 0.005 1 460 43 43 ARG HG2 H 1.635 0.000 2 461 43 43 ARG HG3 H 1.635 0.000 2 462 43 43 ARG HD2 H 3.100 0.006 2 463 43 43 ARG HD3 H 3.100 0.006 2 464 43 43 ARG CA C 52.695 0.133 1 465 43 43 ARG CB C 32.488 0.006 1 466 43 43 ARG N N 127.178 0.033 1 467 44 44 PRO HA H 4.727 0.010 1 468 44 44 PRO HB2 H 2.348 0.005 1 469 44 44 PRO HB3 H 1.970 0.005 1 470 44 44 PRO HG2 H 2.111 0.009 1 471 44 44 PRO HG3 H 1.863 0.023 1 472 44 44 PRO HD2 H 3.647 0.007 1 473 44 44 PRO HD3 H 3.820 0.006 1 474 44 44 PRO C C 176.335 0.009 1 475 44 44 PRO CA C 63.342 0.065 1 476 44 44 PRO CB C 32.674 0.051 1 477 44 44 PRO CG C 27.435 0.014 1 478 44 44 PRO CD C 51.444 0.030 1 479 45 45 SER H H 8.497 0.003 1 480 45 45 SER HA H 4.837 0.000 1 481 45 45 SER HB2 H 3.828 0.007 2 482 45 45 SER HB3 H 3.828 0.007 2 483 45 45 SER C C 174.334 0.005 1 484 45 45 SER CA C 56.688 0.030 1 485 45 45 SER CB C 64.628 0.006 1 486 45 45 SER N N 117.089 0.041 1 487 46 46 ALA H H 8.780 0.011 1 488 46 46 ALA HA H 4.222 0.004 1 489 46 46 ALA HB H 1.505 0.000 2 490 46 46 ALA C C 178.171 0.001 1 491 46 46 ALA CA C 54.088 0.022 1 492 46 46 ALA CB C 18.592 0.006 1 493 46 46 ALA N N 126.901 0.024 1 494 47 47 ARG H H 8.381 0.003 1 495 47 47 ARG HA H 4.410 0.001 1 496 47 47 ARG HB2 H 1.962 0.008 2 497 47 47 ARG HB3 H 1.962 0.008 2 498 47 47 ARG HG2 H 1.785 0.010 1 499 47 47 ARG HG3 H 1.627 0.008 1 500 47 47 ARG HD2 H 3.158 0.001 2 501 47 47 ARG HD3 H 3.158 0.001 2 502 47 47 ARG C C 175.674 0.005 1 503 47 47 ARG CA C 56.252 0.024 1 504 47 47 ARG CB C 30.586 0.026 1 505 47 47 ARG CG C 27.050 0.000 1 506 47 47 ARG CD C 43.350 0.076 1 507 47 47 ARG N N 117.860 0.031 1 508 48 48 ALA H H 8.012 0.003 1 509 48 48 ALA HA H 4.419 0.006 1 510 48 48 ALA HB H 1.488 0.004 2 511 48 48 ALA C C 176.874 0.001 1 512 48 48 ALA CA C 53.268 0.034 1 513 48 48 ALA CB C 19.781 0.033 1 514 48 48 ALA N N 121.099 0.046 1 515 49 49 GLY H H 7.946 0.004 1 516 49 49 GLY HA2 H 4.274 0.008 1 517 49 49 GLY HA3 H 3.541 0.006 1 518 49 49 GLY C C 172.803 0.006 1 519 49 49 GLY CA C 44.490 0.024 1 520 49 49 GLY N N 106.126 0.025 1 521 50 50 SER H H 7.631 0.005 1 522 50 50 SER HA H 4.736 0.003 1 523 50 50 SER HB2 H 3.659 0.007 1 524 50 50 SER HB3 H 3.306 0.010 1 525 50 50 SER C C 171.367 0.007 1 526 50 50 SER CA C 57.165 0.076 1 527 50 50 SER CB C 66.797 0.040 1 528 50 50 SER N N 113.972 0.035 1 529 51 51 TRP H H 8.588 0.004 1 530 51 51 TRP HA H 4.856 0.011 1 531 51 51 TRP HB2 H 3.120 0.005 1 532 51 51 TRP HB3 H 3.061 0.003 1 533 51 51 TRP HD1 H 7.092 0.002 1 534 51 51 TRP HE1 H 10.288 0.013 1 535 51 51 TRP HE3 H 7.336 0.004 1 536 51 51 TRP HZ2 H 7.285 0.004 1 537 51 51 TRP HZ3 H 6.930 0.003 1 538 51 51 TRP HH2 H 7.090 0.005 1 539 51 51 TRP C C 176.055 0.009 1 540 51 51 TRP CA C 56.793 0.031 1 541 51 51 TRP CB C 30.534 0.107 1 542 51 51 TRP CD1 C 126.534 0.015 1 543 51 51 TRP CE3 C 120.194 0.017 1 544 51 51 TRP CZ2 C 114.758 0.035 1 545 51 51 TRP CZ3 C 121.825 0.030 1 546 51 51 TRP CH2 C 124.590 0.074 1 547 51 51 TRP N N 121.787 0.058 1 548 51 51 TRP NE1 N 129.384 0.023 1 549 52 52 ILE H H 8.963 0.004 1 550 52 52 ILE HA H 5.071 0.011 1 551 52 52 ILE HB H 1.421 0.007 1 552 52 52 ILE HG12 H 1.005 0.006 1 553 52 52 ILE HG13 H 0.416 0.006 1 554 52 52 ILE HG2 H 0.311 0.007 2 555 52 52 ILE HD1 H 0.394 0.009 2 556 52 52 ILE C C 175.754 0.006 1 557 52 52 ILE CA C 56.733 0.045 1 558 52 52 ILE CB C 38.355 0.137 1 559 52 52 ILE CG1 C 26.609 0.115 1 560 52 52 ILE CG2 C 16.667 0.133 1 561 52 52 ILE CD1 C 9.440 0.002 1 562 52 52 ILE N N 126.898 0.038 1 563 53 53 THR H H 8.371 0.004 1 564 53 53 THR HA H 5.095 0.005 1 565 53 53 THR HB H 3.977 0.003 1 566 53 53 THR HG2 H 1.076 0.000 2 567 53 53 THR C C 173.382 0.031 1 568 53 53 THR CA C 59.290 0.022 1 569 53 53 THR CB C 71.819 0.041 1 570 53 53 THR CG2 C 22.862 0.000 1 571 53 53 THR N N 116.271 0.052 1 572 54 54 ILE H H 9.056 0.005 1 573 54 54 ILE HA H 5.183 0.001 1 574 54 54 ILE HB H 1.780 0.003 1 575 54 54 ILE HG12 H 1.574 0.001 2 576 54 54 ILE HG13 H 1.574 0.001 2 577 54 54 ILE HG2 H 0.786 0.000 2 578 54 54 ILE HD1 H 0.603 0.007 2 579 54 54 ILE C C 175.952 0.001 1 580 54 54 ILE CA C 60.594 0.029 1 581 54 54 ILE CB C 38.617 0.149 1 582 54 54 ILE CG1 C 25.519 0.008 1 583 54 54 ILE CG2 C 17.049 0.000 1 584 54 54 ILE CD1 C 16.828 0.058 1 585 54 54 ILE N N 124.947 0.035 1 586 55 55 THR H H 9.250 0.003 1 587 55 55 THR HA H 5.458 0.003 1 588 55 55 THR HB H 3.773 0.008 1 589 55 55 THR HG2 H 0.869 0.006 2 590 55 55 THR C C 173.980 0.001 1 591 55 55 THR CA C 58.717 0.034 1 592 55 55 THR CB C 71.839 0.024 1 593 55 55 THR CG2 C 21.974 0.000 1 594 55 55 THR N N 118.298 0.063 1 595 56 56 VAL H H 8.435 0.004 1 596 56 56 VAL HA H 4.420 0.002 1 597 56 56 VAL HB H 1.885 0.008 1 598 56 56 VAL HG1 H 0.996 0.003 2 599 56 56 VAL HG2 H 0.996 0.003 2 600 56 56 VAL C C 176.226 0.024 1 601 56 56 VAL CA C 61.041 0.019 1 602 56 56 VAL CB C 33.761 0.031 1 603 56 56 VAL CG1 C 21.392 0.000 2 604 56 56 VAL CG2 C 21.169 0.163 2 605 56 56 VAL N N 120.047 0.047 1 606 57 57 ASN H H 9.199 0.004 1 607 57 57 ASN HA H 4.195 0.008 1 608 57 57 ASN HB2 H 3.002 0.003 1 609 57 57 ASN HB3 H 3.140 0.004 1 610 57 57 ASN HD21 H 7.746 0.002 1 611 57 57 ASN HD22 H 7.047 0.004 1 612 57 57 ASN C C 175.026 0.006 1 613 57 57 ASN CA C 55.696 0.027 1 614 57 57 ASN CB C 36.999 0.015 1 615 57 57 ASN N N 125.479 0.038 1 616 57 57 ASN ND2 N 113.761 0.047 1 617 58 58 GLN H H 8.576 0.005 1 618 58 58 GLN HA H 4.186 0.004 1 619 58 58 GLN HB2 H 2.319 0.003 1 620 58 58 GLN HB3 H 2.168 0.004 1 621 58 58 GLN HG2 H 2.345 0.006 1 622 58 58 GLN HG3 H 2.292 0.004 1 623 58 58 GLN HE21 H 7.556 0.000 1 624 58 58 GLN HE22 H 6.844 0.000 1 625 58 58 GLN C C 175.237 0.007 1 626 58 58 GLN CA C 56.839 0.039 1 627 58 58 GLN CB C 28.583 0.034 1 628 58 58 GLN CG C 34.385 0.000 1 629 58 58 GLN N N 116.897 0.036 1 630 58 58 GLN NE2 N 112.513 0.000 1 631 59 59 ASP H H 8.343 0.002 1 632 59 59 ASP HA H 4.716 0.002 1 633 59 59 ASP HB2 H 2.825 0.008 1 634 59 59 ASP HB3 H 2.607 0.023 1 635 59 59 ASP C C 175.302 0.041 1 636 59 59 ASP CA C 54.133 0.040 1 637 59 59 ASP CB C 41.453 0.018 1 638 59 59 ASP N N 122.465 0.033 1 639 60 60 VAL H H 8.754 0.003 1 640 60 60 VAL HA H 3.877 0.007 1 641 60 60 VAL HB H 1.991 0.003 1 642 60 60 VAL HG1 H 0.913 0.007 2 643 60 60 VAL HG2 H 0.776 0.004 2 644 60 60 VAL C C 176.802 0.012 1 645 60 60 VAL CA C 63.781 0.042 1 646 60 60 VAL CB C 31.734 0.056 1 647 60 60 VAL CG1 C 21.574 0.069 2 648 60 60 VAL CG2 C 21.562 0.058 2 649 60 60 VAL N N 124.577 0.035 1 650 61 61 ILE H H 8.984 0.005 1 651 61 61 ILE HA H 4.519 0.006 1 652 61 61 ILE HB H 1.972 0.002 1 653 61 61 ILE HG12 H 1.163 0.009 1 654 61 61 ILE HG13 H 1.255 0.004 1 655 61 61 ILE HG2 H 0.889 0.011 2 656 61 61 ILE HD1 H 0.789 0.047 2 657 61 61 ILE C C 175.073 0.009 1 658 61 61 ILE CA C 60.599 0.037 1 659 61 61 ILE CB C 38.970 0.040 1 660 61 61 ILE CG1 C 26.483 0.088 1 661 61 61 ILE CG2 C 18.584 0.008 1 662 61 61 ILE CD1 C 13.621 0.002 1 663 61 61 ILE N N 123.852 0.046 1 664 62 62 PHE H H 7.557 0.004 1 665 62 62 PHE HA H 4.646 0.006 1 666 62 62 PHE HB2 H 3.358 0.008 1 667 62 62 PHE HB3 H 2.396 0.008 1 668 62 62 PHE HD1 H 7.039 0.012 3 669 62 62 PHE HD2 H 7.039 0.012 3 670 62 62 PHE HE1 H 7.164 0.008 3 671 62 62 PHE HE2 H 7.164 0.008 3 672 62 62 PHE HZ H 7.276 0.014 1 673 62 62 PHE C C 171.958 0.205 1 674 62 62 PHE CA C 58.371 0.015 1 675 62 62 PHE CB C 42.810 0.054 1 676 62 62 PHE CD1 C 131.145 0.064 3 677 62 62 PHE CD2 C 131.155 0.064 3 678 62 62 PHE CE1 C 131.225 0.054 3 679 62 62 PHE CE2 C 131.219 0.054 3 680 62 62 PHE N N 119.927 0.027 1 681 63 63 GLN H H 7.389 0.005 1 682 63 63 GLN HA H 5.109 0.007 1 683 63 63 GLN HB2 H 1.777 0.005 2 684 63 63 GLN HB3 H 1.777 0.005 2 685 63 63 GLN HG2 H 2.134 0.006 2 686 63 63 GLN HG3 H 2.134 0.006 2 687 63 63 GLN HE21 H 7.192 0.002 1 688 63 63 GLN HE22 H 6.583 0.001 1 689 63 63 GLN C C 172.837 0.002 1 690 63 63 GLN CA C 53.762 0.011 1 691 63 63 GLN CB C 32.680 0.044 1 692 63 63 GLN CG C 33.465 0.004 1 693 63 63 GLN N N 125.524 0.032 1 694 63 63 GLN NE2 N 111.370 0.034 1 695 64 64 THR H H 8.588 0.003 1 696 64 64 THR HA H 4.428 0.003 1 697 64 64 THR HB H 3.888 0.005 1 698 64 64 THR HG2 H 0.734 0.001 2 699 64 64 THR C C 169.980 0.005 1 700 64 64 THR CA C 60.555 0.043 1 701 64 64 THR CB C 69.083 0.115 1 702 64 64 THR CG2 C 18.813 0.007 1 703 64 64 THR N N 115.981 0.022 1 704 65 65 PHE H H 8.054 0.009 1 705 65 65 PHE HA H 4.414 0.008 1 706 65 65 PHE HB2 H 2.313 0.008 1 707 65 65 PHE HB3 H 1.966 0.013 1 708 65 65 PHE HD1 H 5.483 0.012 3 709 65 65 PHE HD2 H 5.483 0.012 3 710 65 65 PHE HE1 H 6.517 0.010 3 711 65 65 PHE HE2 H 6.517 0.010 3 712 65 65 PHE HZ H 6.772 0.012 1 713 65 65 PHE C C 173.940 0.010 1 714 65 65 PHE CA C 57.250 0.048 1 715 65 65 PHE CB C 40.713 0.072 1 716 65 65 PHE CD1 C 131.398 0.046 3 717 65 65 PHE CD2 C 131.398 0.043 3 718 65 65 PHE CE1 C 130.536 0.154 3 719 65 65 PHE CE2 C 130.536 0.156 3 720 65 65 PHE CZ C 128.914 0.044 1 721 65 65 PHE N N 125.997 0.037 1 722 66 66 LEU H H 8.383 0.004 1 723 66 66 LEU HA H 4.452 0.008 1 724 66 66 LEU HB2 H 1.002 0.005 1 725 66 66 LEU HB3 H 1.436 0.012 1 726 66 66 LEU HG H 1.309 0.002 1 727 66 66 LEU HD1 H 0.792 0.010 2 728 66 66 LEU HD2 H 0.719 0.004 2 729 66 66 LEU C C 174.502 0.000 1 730 66 66 LEU CB C 43.609 0.061 1 731 66 66 LEU CG C 26.679 0.003 1 732 66 66 LEU CD1 C 25.484 0.055 1 733 66 66 LEU CD2 C 24.766 0.000 1 734 66 66 LEU N N 127.935 0.043 1 735 67 67 PHE H H 8.285 0.002 1 736 67 67 PHE HA H 4.624 0.000 1 737 67 67 PHE HB2 H 3.082 0.003 1 738 67 67 PHE HB3 H 3.309 0.004 1 739 67 67 PHE HD1 H 7.526 0.005 3 740 67 67 PHE HD2 H 7.526 0.005 3 741 67 67 PHE HE1 H 7.438 0.002 3 742 67 67 PHE HE2 H 7.438 0.002 3 743 67 67 PHE HZ H 7.305 0.005 1 744 67 67 PHE CB C 39.127 0.017 1 745 67 67 PHE CD1 C 131.981 0.086 3 746 67 67 PHE CD2 C 131.975 0.079 3 747 67 67 PHE CE1 C 131.921 0.058 3 748 67 67 PHE CE2 C 131.909 0.059 3 749 67 67 PHE CZ C 130.079 0.049 1 750 67 67 PHE N N 123.162 0.112 1 751 68 68 PRO HA H 4.447 0.008 1 752 68 68 PRO HB2 H 2.281 0.012 1 753 68 68 PRO HB3 H 1.965 0.010 1 754 68 68 PRO HG2 H 2.102 0.007 1 755 68 68 PRO HG3 H 1.954 0.007 1 756 68 68 PRO HD2 H 3.867 0.013 2 757 68 68 PRO HD3 H 3.867 0.013 2 758 68 68 PRO C C 175.918 0.002 1 759 68 68 PRO CA C 61.623 0.535 9 760 68 68 PRO CB C 32.221 0.036 1 761 68 68 PRO CG C 27.456 0.019 1 762 68 68 PRO CD C 50.767 0.064 1 763 69 69 LEU H H 8.300 0.002 1 764 69 69 LEU HA H 4.194 0.009 1 765 69 69 LEU HB2 H 1.848 0.006 1 766 69 69 LEU HB3 H 1.675 0.000 1 767 69 69 LEU HD1 H 0.937 0.007 2 768 69 69 LEU CA C 55.251 0.007 1 769 69 69 LEU CB C 40.677 0.045 1 770 69 69 LEU N N 121.360 0.185 1 771 70 70 LYS H H 8.156 0.000 9 772 70 70 LYS CA C 55.700 0.042 9 773 70 70 LYS CB C 29.720 0.023 9 774 70 70 LYS CG C 26.397 0.000 9 775 70 70 LYS CD C 28.694 0.000 9 776 70 70 LYS N N 123.012 0.000 9 777 71 71 ARG H H 8.279 0.001 9 778 71 71 ARG C C 179.581 0.000 9 779 71 71 ARG CA C 57.218 0.000 9 780 71 71 ARG N N 125.250 0.038 9 781 72 72 ASP H H 8.182 0.003 9 782 72 72 ASP HA H 4.746 0.007 1 783 72 72 ASP HB2 H 3.017 0.004 1 784 72 72 ASP HB3 H 2.847 0.004 1 785 72 72 ASP C C 177.124 0.013 1 786 72 72 ASP CA C 55.673 0.108 1 787 72 72 ASP CB C 40.047 0.038 1 788 72 72 ASP N N 119.355 0.000 9 789 73 73 PHE H H 8.197 0.003 1 790 73 73 PHE HA H 4.130 0.004 1 791 73 73 PHE HB2 H 3.155 0.004 1 792 73 73 PHE HB3 H 3.292 0.006 1 793 73 73 PHE HD1 H 7.338 0.008 3 794 73 73 PHE HD2 H 7.338 0.008 3 795 73 73 PHE HE1 H 7.312 0.013 3 796 73 73 PHE HE2 H 7.312 0.013 3 797 73 73 PHE HZ H 7.045 0.009 1 798 73 73 PHE C C 176.729 0.004 1 799 73 73 PHE CA C 63.022 0.020 1 800 73 73 PHE CB C 40.204 0.034 1 801 73 73 PHE CD1 C 132.343 0.014 3 802 73 73 PHE CD2 C 132.355 0.009 3 803 73 73 PHE CE1 C 131.340 0.027 3 804 73 73 PHE CE2 C 131.186 0.000 3 805 73 73 PHE CZ C 129.182 0.013 1 806 73 73 PHE N N 122.846 0.047 1 807 74 74 GLU H H 9.098 0.004 1 808 74 74 GLU HA H 3.844 0.005 1 809 74 74 GLU HB2 H 2.191 0.007 1 810 74 74 GLU HB3 H 2.100 0.007 1 811 74 74 GLU HG2 H 2.474 0.006 2 812 74 74 GLU HG3 H 2.474 0.006 2 813 74 74 GLU C C 179.310 0.002 1 814 74 74 GLU CA C 60.651 0.058 1 815 74 74 GLU CB C 28.649 0.107 1 816 74 74 GLU CG C 36.976 0.018 1 817 74 74 GLU N N 118.652 0.036 1 818 75 75 LYS H H 8.078 0.004 1 819 75 75 LYS HA H 4.079 0.007 1 820 75 75 LYS HB2 H 1.899 0.004 2 821 75 75 LYS HB3 H 1.966 0.005 2 822 75 75 LYS HG2 H 1.522 0.000 1 823 75 75 LYS HG3 H 1.600 0.001 1 824 75 75 LYS HD2 H 1.731 0.005 2 825 75 75 LYS HD3 H 1.731 0.005 2 826 75 75 LYS HE2 H 3.036 0.001 2 827 75 75 LYS HE3 H 3.036 0.001 2 828 75 75 LYS C C 179.312 0.001 1 829 75 75 LYS CA C 59.280 0.031 1 830 75 75 LYS CB C 32.343 0.065 1 831 75 75 LYS CG C 25.005 0.003 1 832 75 75 LYS CD C 29.701 0.003 1 833 75 75 LYS CE C 42.140 0.000 1 834 75 75 LYS N N 117.836 0.039 1 835 76 76 THR H H 8.031 0.003 1 836 76 76 THR HA H 4.168 0.008 1 837 76 76 THR HB H 4.446 0.004 1 838 76 76 THR HG2 H 1.414 0.003 2 839 76 76 THR C C 175.873 0.019 1 840 76 76 THR CA C 67.009 0.031 1 841 76 76 THR CB C 68.404 0.122 1 842 76 76 THR CG2 C 22.410 0.005 1 843 76 76 THR N N 118.581 0.042 1 844 77 77 VAL H H 7.999 0.009 1 845 77 77 VAL HA H 3.392 0.007 1 846 77 77 VAL HB H 1.947 0.006 1 847 77 77 VAL HG1 H 0.294 0.008 2 848 77 77 VAL HG2 H 0.522 0.006 2 849 77 77 VAL C C 177.137 0.010 1 850 77 77 VAL CA C 67.455 0.016 1 851 77 77 VAL CB C 31.573 0.012 1 852 77 77 VAL CG1 C 22.561 0.028 1 853 77 77 VAL CG2 C 20.737 0.013 1 854 77 77 VAL N N 122.994 0.044 1 855 78 78 VAL H H 7.745 0.006 1 856 78 78 VAL HA H 3.548 0.006 1 857 78 78 VAL HB H 2.050 0.003 1 858 78 78 VAL HG1 H 1.051 0.009 2 859 78 78 VAL HG2 H 0.979 0.008 2 860 78 78 VAL C C 177.830 0.013 1 861 78 78 VAL CA C 67.274 0.038 1 862 78 78 VAL CB C 31.743 0.040 1 863 78 78 VAL CG1 C 23.106 0.000 1 864 78 78 VAL CG2 C 21.171 0.022 1 865 78 78 VAL N N 117.994 0.037 1 866 79 79 ALA H H 7.844 0.006 1 867 79 79 ALA HA H 4.180 0.015 1 868 79 79 ALA HB H 1.664 0.010 2 869 79 79 ALA C C 176.512 0.000 1 870 79 79 ALA CA C 55.101 0.039 1 871 79 79 ALA CB C 18.170 0.036 1 872 79 79 ALA N N 120.460 0.029 1 873 80 80 ALA H H 8.178 0.005 1 874 80 80 ALA HA H 2.996 0.007 1 875 80 80 ALA HB H 1.420 0.004 2 876 80 80 ALA C C 180.805 0.010 1 877 80 80 ALA CA C 54.657 0.022 1 878 80 80 ALA CB C 19.358 0.021 1 879 80 80 ALA N N 119.351 0.053 1 880 81 81 LEU H H 8.469 0.005 1 881 81 81 LEU HA H 3.864 0.006 1 882 81 81 LEU HB2 H 1.979 0.008 1 883 81 81 LEU HB3 H 1.361 0.008 1 884 81 81 LEU HG H 1.488 0.012 1 885 81 81 LEU HD1 H 0.657 0.010 2 886 81 81 LEU HD2 H 0.272 0.011 2 887 81 81 LEU C C 179.526 0.003 1 888 81 81 LEU CA C 58.885 0.088 1 889 81 81 LEU CB C 42.551 0.017 1 890 81 81 LEU CG C 27.434 0.000 1 891 81 81 LEU CD1 C 27.454 0.041 1 892 81 81 LEU CD2 C 23.075 0.006 1 893 81 81 LEU N N 123.041 0.022 1 894 82 82 ILE H H 7.988 0.007 1 895 82 82 ILE HA H 3.827 0.000 1 896 82 82 ILE HB H 1.911 0.000 1 897 82 82 ILE HG12 H 1.198 0.009 2 898 82 82 ILE HG13 H 1.198 0.009 2 899 82 82 ILE HG2 H 0.961 0.004 2 900 82 82 ILE HD1 H 0.914 0.018 2 901 82 82 ILE C C 179.375 0.004 1 902 82 82 ILE CA C 64.579 0.038 1 903 82 82 ILE CB C 38.614 0.076 1 904 82 82 ILE CG1 C 28.866 0.076 1 905 82 82 ILE CG2 C 17.064 0.034 1 906 82 82 ILE CD1 C 16.986 0.056 1 907 82 82 ILE N N 119.350 0.050 1 908 83 83 GLN H H 8.665 0.007 1 909 83 83 GLN HA H 4.193 0.003 1 910 83 83 GLN HB2 H 2.036 0.005 1 911 83 83 GLN HB3 H 2.257 0.007 1 912 83 83 GLN HG2 H 2.744 0.010 1 913 83 83 GLN HG3 H 2.636 0.005 1 914 83 83 GLN HE21 H 7.139 0.002 1 915 83 83 GLN HE22 H 7.615 0.003 1 916 83 83 GLN C C 179.932 0.026 1 917 83 83 GLN CA C 59.163 0.019 1 918 83 83 GLN CB C 28.694 0.044 1 919 83 83 GLN CG C 35.311 0.067 1 920 83 83 GLN N N 118.033 0.035 1 921 83 83 GLN NE2 N 112.084 0.047 1 922 84 84 THR H H 8.355 0.007 1 923 84 84 THR HA H 3.813 0.006 1 924 84 84 THR HB H 4.256 0.005 1 925 84 84 THR HG2 H 1.000 0.003 2 926 84 84 THR C C 175.824 0.029 1 927 84 84 THR CA C 68.515 0.052 1 928 84 84 THR CB C 67.514 0.111 1 929 84 84 THR CG2 C 22.437 0.000 1 930 84 84 THR N N 118.583 0.030 1 931 85 85 GLU H H 7.846 0.007 1 932 85 85 GLU HA H 4.173 0.004 1 933 85 85 GLU HB2 H 2.309 0.000 1 934 85 85 GLU HB3 H 2.201 0.000 1 935 85 85 GLU HG2 H 2.409 0.003 1 936 85 85 GLU HG3 H 2.224 0.001 1 937 85 85 GLU C C 178.637 0.047 1 938 85 85 GLU CA C 60.376 0.085 1 939 85 85 GLU CB C 29.212 0.154 1 940 85 85 GLU CG C 35.351 0.058 1 941 85 85 GLU N N 121.547 0.044 1 942 86 86 GLU H H 8.154 0.007 1 943 86 86 GLU HA H 4.104 0.000 1 944 86 86 GLU HB2 H 2.218 0.000 1 945 86 86 GLU HB3 H 2.105 0.000 1 946 86 86 GLU HG2 H 2.528 0.001 1 947 86 86 GLU HG3 H 2.329 0.006 1 948 86 86 GLU C C 179.080 0.034 1 949 86 86 GLU CA C 59.684 0.029 1 950 86 86 GLU CB C 29.558 0.096 1 951 86 86 GLU CG C 36.388 0.019 1 952 86 86 GLU N N 118.203 0.059 1 953 87 87 ALA H H 8.181 0.003 1 954 87 87 ALA HA H 4.176 0.004 1 955 87 87 ALA HB H 1.679 0.002 2 956 87 87 ALA C C 181.299 0.000 1 957 87 87 ALA CA C 55.216 0.055 1 958 87 87 ALA CB C 19.233 0.041 1 959 87 87 ALA N N 121.242 0.061 1 960 88 88 LEU H H 8.379 0.005 1 961 88 88 LEU HA H 3.997 0.008 1 962 88 88 LEU HB2 H 1.344 0.006 1 963 88 88 LEU HB3 H 1.896 0.005 1 964 88 88 LEU HG H 1.774 0.005 1 965 88 88 LEU HD1 H 0.729 0.009 2 966 88 88 LEU HD2 H 0.436 0.008 2 967 88 88 LEU C C 179.526 0.000 1 968 88 88 LEU CA C 57.548 0.026 1 969 88 88 LEU CB C 41.244 0.041 1 970 88 88 LEU CG C 26.591 0.039 1 971 88 88 LEU CD1 C 25.594 0.042 1 972 88 88 LEU CD2 C 22.454 0.041 1 973 88 88 LEU N N 119.086 0.044 1 974 89 89 ASN H H 8.271 0.006 1 975 89 89 ASN HA H 4.567 0.004 1 976 89 89 ASN HB2 H 2.868 0.003 1 977 89 89 ASN HB3 H 2.987 0.007 1 978 89 89 ASN HD21 H 7.647 0.002 1 979 89 89 ASN HD22 H 7.022 0.002 1 980 89 89 ASN C C 177.117 0.031 1 981 89 89 ASN CA C 56.004 0.032 1 982 89 89 ASN CB C 38.349 0.019 1 983 89 89 ASN N N 119.429 0.067 1 984 89 89 ASN ND2 N 112.367 0.062 1 985 90 90 ARG H H 8.010 0.006 1 986 90 90 ARG HA H 4.153 0.005 1 987 90 90 ARG HB2 H 1.967 0.000 2 988 90 90 ARG HB3 H 1.967 0.000 2 989 90 90 ARG HG2 H 1.767 0.000 2 990 90 90 ARG HG3 H 1.767 0.000 2 991 90 90 ARG HD2 H 3.260 0.000 2 992 90 90 ARG HD3 H 3.260 0.000 2 993 90 90 ARG C C 177.836 0.143 1 994 90 90 ARG CA C 58.574 0.041 1 995 90 90 ARG CB C 30.230 0.009 1 996 90 90 ARG CG C 27.654 0.000 1 997 90 90 ARG CD C 43.497 0.000 1 998 90 90 ARG N N 118.735 0.065 1 999 91 91 ARG H H 7.833 0.010 1 1000 91 91 ARG HA H 4.209 0.007 1 1001 91 91 ARG HB2 H 2.032 0.008 2 1002 91 91 ARG HB3 H 2.032 0.008 2 1003 91 91 ARG HG2 H 1.819 0.008 1 1004 91 91 ARG HG3 H 1.697 0.011 1 1005 91 91 ARG HD2 H 3.165 0.006 1 1006 91 91 ARG HD3 H 3.087 0.004 1 1007 91 91 ARG C C 177.455 0.012 1 1008 91 91 ARG CA C 58.026 0.077 1 1009 91 91 ARG CB C 30.787 0.044 1 1010 91 91 ARG CG C 27.995 0.041 1 1011 91 91 ARG CD C 43.767 0.010 1 1012 91 91 ARG N N 118.976 0.027 1 1013 92 92 GLN H H 7.988 0.006 1 1014 92 92 GLN HA H 4.257 0.009 1 1015 92 92 GLN HB2 H 2.188 0.016 2 1016 92 92 GLN HB3 H 2.188 0.016 2 1017 92 92 GLN HG2 H 2.422 0.008 2 1018 92 92 GLN HG3 H 2.472 0.014 2 1019 92 92 GLN HE21 H 7.555 0.001 1 1020 92 92 GLN HE22 H 6.877 0.003 1 1021 92 92 GLN C C 177.362 0.000 1 1022 92 92 GLN CA C 57.488 0.037 1 1023 92 92 GLN CB C 29.132 0.078 1 1024 92 92 GLN CG C 34.145 0.014 1 1025 92 92 GLN N N 118.834 0.063 1 1026 92 92 GLN NE2 N 112.085 0.051 1 1027 93 93 ILE H H 7.976 0.005 1 1028 93 93 ILE HA H 4.016 0.008 1 1029 93 93 ILE HB H 1.922 0.006 1 1030 93 93 ILE HG12 H 1.222 0.007 1 1031 93 93 ILE HG13 H 1.592 0.009 1 1032 93 93 ILE HG2 H 0.939 0.005 2 1033 93 93 ILE HD1 H 0.861 0.004 2 1034 93 93 ILE C C 177.002 0.000 1 1035 93 93 ILE CA C 62.861 0.068 1 1036 93 93 ILE CB C 38.568 0.176 1 1037 93 93 ILE CG1 C 28.001 0.052 1 1038 93 93 ILE CG2 C 17.393 0.019 1 1039 93 93 ILE CD1 C 13.340 0.046 1 1040 93 93 ILE N N 120.499 0.026 1 1041 94 94 ASN H H 8.272 0.003 1 1042 94 94 ASN HA H 4.639 0.008 1 1043 94 94 ASN HB2 H 2.887 0.007 1 1044 94 94 ASN HB3 H 2.818 0.007 1 1045 94 94 ASN HD21 H 7.643 0.002 1 1046 94 94 ASN HD22 H 6.937 0.003 1 1047 94 94 ASN C C 176.336 0.000 1 1048 94 94 ASN CA C 54.317 0.024 1 1049 94 94 ASN CB C 38.600 0.034 1 1050 94 94 ASN N N 120.172 0.055 1 1051 94 94 ASN ND2 N 112.037 0.058 1 1052 95 95 GLN H H 8.303 0.003 1 1053 95 95 GLN HA H 4.180 0.003 1 1054 95 95 GLN HB2 H 2.095 0.006 1 1055 95 95 GLN HB3 H 2.162 0.003 1 1056 95 95 GLN HG2 H 2.477 0.006 1 1057 95 95 GLN HG3 H 2.424 0.004 1 1058 95 95 GLN HE21 H 7.464 0.004 1 1059 95 95 GLN HE22 H 6.963 0.001 1 1060 95 95 GLN C C 176.701 0.000 1 1061 95 95 GLN CA C 57.179 0.055 1 1062 95 95 GLN CB C 28.996 0.066 1 1063 95 95 GLN CG C 33.946 0.007 1 1064 95 95 GLN N N 120.288 0.039 1 1065 95 95 GLN NE2 N 111.679 0.036 1 1066 96 96 ALA H H 8.112 0.005 1 1067 96 96 ALA HA H 4.261 0.018 1 1068 96 96 ALA HB H 1.443 0.005 2 1069 96 96 ALA C C 178.429 0.000 1 1070 96 96 ALA CA C 53.432 0.041 1 1071 96 96 ALA CB C 18.773 0.091 1 1072 96 96 ALA N N 123.219 0.057 1 1073 97 97 LEU H H 7.932 0.008 1 1074 97 97 LEU HA H 4.301 0.007 1 1075 97 97 LEU HB2 H 1.733 0.010 1 1076 97 97 LEU HB3 H 1.616 0.005 1 1077 97 97 LEU HG H 1.675 0.007 1 1078 97 97 LEU HD1 H 0.922 0.008 2 1079 97 97 LEU HD2 H 0.876 0.012 2 1080 97 97 LEU C C 177.834 0.000 1 1081 97 97 LEU CA C 55.746 0.065 1 1082 97 97 LEU CB C 42.290 0.099 1 1083 97 97 LEU CG C 26.853 0.008 1 1084 97 97 LEU CD1 C 24.935 0.009 1 1085 97 97 LEU CD2 C 23.408 0.021 1 1086 97 97 LEU N N 119.452 0.026 1 1087 98 98 LEU H H 7.947 0.007 1 1088 98 98 LEU HA H 4.377 0.006 1 1089 98 98 LEU HB2 H 1.725 0.006 1 1090 98 98 LEU HB3 H 1.550 0.003 1 1091 98 98 LEU HG H 1.648 0.005 1 1092 98 98 LEU HD1 H 0.916 0.009 2 1093 98 98 LEU HD2 H 0.845 0.013 2 1094 98 98 LEU C C 177.729 0.000 1 1095 98 98 LEU CA C 55.426 0.062 1 1096 98 98 LEU CB C 42.406 0.023 1 1097 98 98 LEU CG C 26.818 0.004 1 1098 98 98 LEU CD1 C 25.012 0.048 1 1099 98 98 LEU CD2 C 23.323 0.034 1 1100 98 98 LEU N N 121.124 0.025 1 1101 99 99 SER H H 8.238 0.004 1 1102 99 99 SER HA H 4.525 0.008 1 1103 99 99 SER HB2 H 3.948 0.004 1 1104 99 99 SER HB3 H 3.910 0.009 1 1105 99 99 SER C C 174.980 0.053 1 1106 99 99 SER CA C 58.478 0.033 1 1107 99 99 SER CB C 63.839 0.020 1 1108 99 99 SER N N 115.913 0.033 1 1109 100 100 THR H H 8.140 0.002 1 1110 100 100 THR HA H 4.361 0.001 1 1111 100 100 THR HB H 4.303 0.009 1 1112 100 100 THR HG2 H 1.207 0.012 2 1113 100 100 THR C C 175.368 0.000 1 1114 100 100 THR CA C 62.195 0.054 1 1115 100 100 THR CB C 69.794 0.044 1 1116 100 100 THR CG2 C 21.556 0.043 1 1117 100 100 THR N N 114.610 0.043 1 1118 101 101 GLY H H 8.353 0.007 1 1119 101 101 GLY HA2 H 4.009 0.005 1 1120 101 101 GLY HA3 H 3.933 0.008 1 1121 101 101 GLY C C 173.935 0.000 1 1122 101 101 GLY CA C 45.493 0.028 1 1123 101 101 GLY N N 110.650 0.040 1 1124 102 102 ASP H H 8.204 0.005 1 1125 102 102 ASP HA H 4.603 0.008 1 1126 102 102 ASP HB2 H 2.715 0.003 1 1127 102 102 ASP HB3 H 2.601 0.010 1 1128 102 102 ASP C C 176.419 0.000 1 1129 102 102 ASP CA C 54.291 0.162 1 1130 102 102 ASP CB C 41.277 0.013 1 1131 102 102 ASP N N 120.512 0.032 1 1132 103 103 LEU H H 8.170 0.003 1 1133 103 103 LEU HA H 4.258 0.008 1 1134 103 103 LEU HB2 H 1.612 0.009 1 1135 103 103 LEU HB3 H 1.550 0.007 1 1136 103 103 LEU HG H 1.663 0.019 1 1137 103 103 LEU HD1 H 0.903 0.008 2 1138 103 103 LEU HD2 H 0.846 0.016 2 1139 103 103 LEU C C 177.394 0.000 1 1140 103 103 LEU CA C 55.528 0.028 1 1141 103 103 LEU CB C 42.228 0.013 1 1142 103 103 LEU CG C 26.710 0.000 1 1143 103 103 LEU CD1 C 24.902 0.000 1 1144 103 103 LEU CD2 C 23.501 0.000 1 1145 103 103 LEU N N 122.331 0.028 1 1146 104 104 ALA H H 8.150 0.001 1 1147 104 104 ALA HA H 4.200 0.001 1 1148 104 104 ALA HB H 1.302 0.003 2 1149 104 104 ALA C C 177.730 0.015 1 1150 104 104 ALA CA C 52.774 0.019 1 1151 104 104 ALA CB C 19.005 0.017 1 1152 104 104 ALA N N 123.139 0.047 1 1153 105 105 HIS H H 8.239 0.004 1 1154 105 105 HIS HA H 4.641 0.002 1 1155 105 105 HIS HB2 H 3.255 0.013 1 1156 105 105 HIS HB3 H 3.130 0.010 1 1157 105 105 HIS C C 174.414 0.046 1 1158 105 105 HIS CA C 55.520 0.143 1 1159 105 105 HIS CB C 29.278 0.032 1 1160 105 105 HIS N N 117.105 0.020 1 1161 106 106 ASP H H 8.298 0.002 1 1162 106 106 ASP HA H 4.603 0.000 1 1163 106 106 ASP HB2 H 2.720 0.004 1 1164 106 106 ASP HB3 H 2.632 0.015 1 1165 106 106 ASP C C 176.370 0.021 1 1166 106 106 ASP CA C 54.319 0.020 1 1167 106 106 ASP CB C 41.414 0.011 1 1168 106 106 ASP N N 121.315 0.048 1 1169 107 107 GLU H H 8.536 0.006 1 1170 107 107 GLU HA H 4.108 0.003 1 1171 107 107 GLU HB2 H 1.865 0.008 1 1172 107 107 GLU HB3 H 1.792 0.004 1 1173 107 107 GLU HG2 H 2.082 0.002 1 1174 107 107 GLU HG3 H 1.994 0.005 1 1175 107 107 GLU C C 176.248 0.000 1 1176 107 107 GLU CA C 57.192 0.019 1 1177 107 107 GLU CB C 30.095 0.177 1 1178 107 107 GLU CG C 35.982 0.013 1 1179 107 107 GLU N N 121.228 0.039 1 1180 108 108 PHE H H 8.171 0.005 1 1181 108 108 PHE HA H 4.493 0.007 1 1182 108 108 PHE HB2 H 2.994 0.004 1 1183 108 108 PHE HB3 H 2.880 0.008 1 1184 108 108 PHE HD1 H 7.108 0.003 3 1185 108 108 PHE HD2 H 7.108 0.003 3 1186 108 108 PHE HE1 H 7.257 0.005 3 1187 108 108 PHE HE2 H 7.257 0.005 3 1188 108 108 PHE HZ H 7.211 0.008 1 1189 108 108 PHE C C 175.822 0.000 1 1190 108 108 PHE CA C 58.148 0.010 1 1191 108 108 PHE CB C 39.229 0.041 1 1192 108 108 PHE CD1 C 131.653 0.051 3 1193 108 108 PHE CD2 C 131.653 0.046 3 1194 108 108 PHE CE1 C 131.567 0.086 3 1195 108 108 PHE CE2 C 131.567 0.086 3 1196 108 108 PHE CZ C 129.822 0.097 1 1197 108 108 PHE N N 119.420 0.059 1 stop_ save_