data_27965 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR resonance assignments of the hazelnut allergen isoform Cor a 1.0401 ; _BMRB_accession_number 27965 _BMRB_flat_file_name bmr27965.str _Entry_type original _Submission_date 2019-07-01 _Accession_date 2019-07-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fuehrer Sebastian . . 2 Zeindl Ricarda . . 3 Tollinger Martin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 856 "13C chemical shifts" 677 "15N chemical shifts" 157 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-31 update BMRB 'update entry citation' 2019-11-08 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27961 'Cor a 1.0402' 27967 'Cor a 1.0403' 28016 'Cor a 1.0404' stop_ _Original_release_date 2019-07-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR resonance assignments of the four isoforms of the hazelnut allergen Cor a 1.04 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31691092 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fuehrer Sebastian . . 2 Zeindl Ricarda . . 3 Tollinger Martin . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 14 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 45 _Page_last 49 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Cor a 1.0401' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Cor a 1.0401' $Cor_a_1.0401 stop_ _System_molecular_weight 17449.87 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Cor_a_1.0401 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cor_a_1.0401 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 160 _Mol_residue_sequence ; GVFCYEDEATSVIPPARLFK SFVLDADNLIPKVAPQHFTS AENLEGNGGPGTIKKITFAE GNEFKYMKHKVEEIDHANFK YCYSIIEGGPLGHTLEKISY EIKMAAAPHGGGSILKITSK YHTKGNASINEEEIKAGKEK AAGLFKAVEAYLLAHPDAYC ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 VAL 3 PHE 4 CYS 5 TYR 6 GLU 7 ASP 8 GLU 9 ALA 10 THR 11 SER 12 VAL 13 ILE 14 PRO 15 PRO 16 ALA 17 ARG 18 LEU 19 PHE 20 LYS 21 SER 22 PHE 23 VAL 24 LEU 25 ASP 26 ALA 27 ASP 28 ASN 29 LEU 30 ILE 31 PRO 32 LYS 33 VAL 34 ALA 35 PRO 36 GLN 37 HIS 38 PHE 39 THR 40 SER 41 ALA 42 GLU 43 ASN 44 LEU 45 GLU 46 GLY 47 ASN 48 GLY 49 GLY 50 PRO 51 GLY 52 THR 53 ILE 54 LYS 55 LYS 56 ILE 57 THR 58 PHE 59 ALA 60 GLU 61 GLY 62 ASN 63 GLU 64 PHE 65 LYS 66 TYR 67 MET 68 LYS 69 HIS 70 LYS 71 VAL 72 GLU 73 GLU 74 ILE 75 ASP 76 HIS 77 ALA 78 ASN 79 PHE 80 LYS 81 TYR 82 CYS 83 TYR 84 SER 85 ILE 86 ILE 87 GLU 88 GLY 89 GLY 90 PRO 91 LEU 92 GLY 93 HIS 94 THR 95 LEU 96 GLU 97 LYS 98 ILE 99 SER 100 TYR 101 GLU 102 ILE 103 LYS 104 MET 105 ALA 106 ALA 107 ALA 108 PRO 109 HIS 110 GLY 111 GLY 112 GLY 113 SER 114 ILE 115 LEU 116 LYS 117 ILE 118 THR 119 SER 120 LYS 121 TYR 122 HIS 123 THR 124 LYS 125 GLY 126 ASN 127 ALA 128 SER 129 ILE 130 ASN 131 GLU 132 GLU 133 GLU 134 ILE 135 LYS 136 ALA 137 GLY 138 LYS 139 GLU 140 LYS 141 ALA 142 ALA 143 GLY 144 LEU 145 PHE 146 LYS 147 ALA 148 VAL 149 GLU 150 ALA 151 TYR 152 LEU 153 LEU 154 ALA 155 HIS 156 PRO 157 ASP 158 ALA 159 TYR 160 CYS 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 $Cor_a_1.0401 'European hazelnut' 13451 Eukaryota Viridiplantae Corylus avellana 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 $Cor_a_1.0401 'recombinant technology' . Escherichia coli 'BL21 Star (DE3)' 'pET28b (+)' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Cor_a_1.0401 0.5 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Cor_a_1.0401 0.5 mM '[U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DD2 _Field_strength 500 _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_2 save_ save_2D_1H-15N_HSQC_NH2_only_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC NH2 only' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_(H)CC(CO)NH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CC(CO)NH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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 pH 6.9 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.00000000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-15N HSQC NH2 only' '2D 1H-13C HSQC' '2D 1H-13C HSQC aromatic' '3D HNCO' '3D HN(CA)CO' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D (H)CC(CO)NH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Cor a 1.0401' _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 GLY HA2 H 3.786 0.026 1 2 1 1 GLY HA3 H 3.786 0.026 1 3 1 1 GLY C C 169.005 0.1 1 4 1 1 GLY CA C 43.376 0.017 1 5 2 2 VAL H H 8.081 0.012 1 6 2 2 VAL HA H 4.827 0.029 1 7 2 2 VAL HB H 1.620 0.020 1 8 2 2 VAL HG1 H 0.475 0.024 2 9 2 2 VAL HG2 H 0.388 0.018 2 10 2 2 VAL C C 174.493 0.1 1 11 2 2 VAL CA C 61.257 0.015 1 12 2 2 VAL CB C 33.575 0.040 1 13 2 2 VAL CG1 C 20.980 0.074 2 14 2 2 VAL CG2 C 20.415 0.081 2 15 2 2 VAL N N 120.522 0.113 1 16 3 3 PHE H H 8.840 0.009 1 17 3 3 PHE HA H 4.593 0.020 1 18 3 3 PHE HB2 H 3.164 0.028 2 19 3 3 PHE HB3 H 2.900 0.013 2 20 3 3 PHE HD1 H 7.247 0.001 3 21 3 3 PHE HD2 H 7.247 0.001 3 22 3 3 PHE HE1 H 7.384 0.008 3 23 3 3 PHE HE2 H 7.384 0.008 3 24 3 3 PHE C C 174.357 0.1 1 25 3 3 PHE CA C 56.906 0.015 1 26 3 3 PHE CB C 41.836 0.126 1 27 3 3 PHE CD1 C 132.619 0.015 1 28 3 3 PHE CD2 C 132.619 0.015 1 29 3 3 PHE CE1 C 131.252 0.015 1 30 3 3 PHE CE2 C 131.252 0.015 1 31 3 3 PHE N N 128.074 0.044 1 32 4 4 CYS H H 8.536 0.015 1 33 4 4 CYS HA H 5.418 0.016 1 34 4 4 CYS HB2 H 2.654 0.015 1 35 4 4 CYS HB3 H 2.654 0.015 1 36 4 4 CYS C C 173.269 0.1 1 37 4 4 CYS CA C 56.990 0.034 1 38 4 4 CYS CB C 29.461 0.046 1 39 4 4 CYS N N 123.188 0.082 1 40 5 5 TYR H H 9.264 0.012 1 41 5 5 TYR HA H 4.772 0.020 1 42 5 5 TYR HB2 H 3.154 0.014 2 43 5 5 TYR HB3 H 2.896 0.020 2 44 5 5 TYR HD1 H 7.155 0.001 3 45 5 5 TYR HD2 H 7.155 0.001 3 46 5 5 TYR HE1 H 6.579 0.003 3 47 5 5 TYR HE2 H 6.579 0.003 3 48 5 5 TYR C C 174.073 0.1 1 49 5 5 TYR CA C 57.417 0.015 1 50 5 5 TYR CB C 41.837 0.067 1 51 5 5 TYR CD1 C 132.963 0.015 1 52 5 5 TYR CD2 C 132.963 0.015 1 53 5 5 TYR CE1 C 118.333 0.015 1 54 5 5 TYR CE2 C 118.333 0.015 1 55 5 5 TYR N N 125.117 0.022 1 56 6 6 GLU H H 8.647 0.016 1 57 6 6 GLU HA H 5.287 0.020 1 58 6 6 GLU HB2 H 1.924 0.022 1 59 6 6 GLU HB3 H 1.924 0.022 1 60 6 6 GLU HG2 H 2.202 0.029 1 61 6 6 GLU HG3 H 2.202 0.029 1 62 6 6 GLU C C 174.872 0.1 1 63 6 6 GLU CA C 55.232 0.089 1 64 6 6 GLU CB C 33.192 0.055 1 65 6 6 GLU CG C 36.526 0.097 1 66 6 6 GLU N N 121.421 0.038 1 67 7 7 ASP H H 8.921 0.012 1 68 7 7 ASP HA H 5.153 0.006 1 69 7 7 ASP HB2 H 2.569 0.021 1 70 7 7 ASP HB3 H 2.569 0.021 1 71 7 7 ASP C C 174.241 0.1 1 72 7 7 ASP CA C 53.459 0.029 1 73 7 7 ASP CB C 45.682 0.053 1 74 7 7 ASP N N 123.130 0.034 1 75 8 8 GLU H H 8.622 0.014 1 76 8 8 GLU HA H 5.474 0.028 1 77 8 8 GLU HB2 H 1.928 0.027 1 78 8 8 GLU HB3 H 1.928 0.027 1 79 8 8 GLU HG2 H 2.135 0.016 1 80 8 8 GLU HG3 H 2.135 0.016 1 81 8 8 GLU C C 174.962 0.1 1 82 8 8 GLU CA C 54.564 0.001 1 83 8 8 GLU CB C 34.048 0.016 1 84 8 8 GLU CG C 37.021 0.091 1 85 8 8 GLU N N 121.783 0.076 1 86 9 9 ALA H H 8.973 0.014 1 87 9 9 ALA HA H 5.166 0.007 1 88 9 9 ALA HB H 1.153 0.024 1 89 9 9 ALA C C 175.453 0.1 1 90 9 9 ALA CA C 50.795 0.015 1 91 9 9 ALA CB C 22.571 0.051 1 92 9 9 ALA N N 126.107 0.031 1 93 10 10 THR H H 8.349 0.011 1 94 10 10 THR HA H 5.023 0.013 1 95 10 10 THR HB H 4.280 0.016 1 96 10 10 THR HG2 H 1.192 0.021 1 97 10 10 THR C C 173.366 0.1 1 98 10 10 THR CA C 60.127 0.067 1 99 10 10 THR CB C 71.603 0.057 1 100 10 10 THR CG2 C 21.825 0.038 1 101 10 10 THR N N 110.557 0.043 1 102 11 11 SER H H 8.332 0.017 1 103 11 11 SER HA H 5.065 0.011 1 104 11 11 SER HB2 H 3.779 0.015 2 105 11 11 SER HB3 H 3.376 0.020 2 106 11 11 SER C C 175.344 0.1 1 107 11 11 SER CA C 55.948 0.015 1 108 11 11 SER CB C 65.929 0.062 1 109 11 11 SER N N 112.865 0.052 1 110 12 12 VAL H H 8.263 0.016 1 111 12 12 VAL HA H 4.361 0.019 1 112 12 12 VAL HB H 2.401 0.013 1 113 12 12 VAL HG1 H 0.900 0.032 2 114 12 12 VAL HG2 H 1.031 0.021 2 115 12 12 VAL C C 175.841 0.1 1 116 12 12 VAL CA C 62.634 0.011 1 117 12 12 VAL CB C 31.537 0.049 1 118 12 12 VAL CG1 C 18.801 0.077 2 119 12 12 VAL CG2 C 21.228 0.049 2 120 12 12 VAL N N 120.911 0.041 1 121 13 13 ILE H H 8.521 0.007 1 122 13 13 ILE HA H 4.357 0.018 1 123 13 13 ILE HB H 2.030 0.015 1 124 13 13 ILE HG12 H 1.552 0.05 2 125 13 13 ILE HG13 H 1.552 0.05 2 126 13 13 ILE HG2 H 1.121 0.05 1 127 13 13 ILE HD1 H 0.743 0.05 1 128 13 13 ILE C C 173.617 0.10 1 129 13 13 ILE CA C 56.775 0.015 1 130 13 13 ILE CB C 37.072 0.016 1 131 13 13 ILE CG2 C 16.993 0.015 1 132 13 13 ILE CD1 C 10.727 0.015 1 133 13 13 ILE N N 125.211 0.049 1 134 15 15 PRO HA H 3.873 0.018 1 135 15 15 PRO HB2 H 1.830 0.026 2 136 15 15 PRO HB3 H 1.486 0.023 2 137 15 15 PRO HG2 H 1.000 0.007 1 138 15 15 PRO HG3 H 1.000 0.007 1 139 15 15 PRO HD2 H 3.624 0.023 1 140 15 15 PRO HD3 H 3.624 0.023 1 141 15 15 PRO C C 177.561 0.10 1 142 15 15 PRO CA C 65.645 0.018 1 143 15 15 PRO CB C 30.764 0.015 1 144 15 15 PRO CG C 26.883 0.003 1 145 15 15 PRO CD C 49.834 0.015 1 146 16 16 ALA H H 8.248 0.006 1 147 16 16 ALA HA H 3.848 0.016 1 148 16 16 ALA HB H 1.517 0.016 1 149 16 16 ALA C C 180.115 0.10 1 150 16 16 ALA CA C 55.719 0.024 1 151 16 16 ALA CB C 18.314 0.090 1 152 16 16 ALA N N 117.918 0.028 1 153 17 17 ARG H H 6.798 0.016 1 154 17 17 ARG HA H 4.163 0.019 1 155 17 17 ARG HB2 H 1.649 0.014 1 156 17 17 ARG HB3 H 1.649 0.014 1 157 17 17 ARG HG2 H 2.027 0.018 2 158 17 17 ARG HG3 H 1.390 0.015 2 159 17 17 ARG HD2 H 3.256 0.020 1 160 17 17 ARG HD3 H 3.256 0.020 1 161 17 17 ARG HE H 6.682 0.05 1 162 17 17 ARG C C 179.048 0.10 1 163 17 17 ARG CA C 58.826 0.041 1 164 17 17 ARG CB C 30.278 0.011 1 165 17 17 ARG CG C 28.997 0.059 1 166 17 17 ARG CD C 44.193 0.023 1 167 17 17 ARG N N 116.148 0.036 1 168 17 17 ARG NE N 85.146 0.036 1 169 18 18 LEU H H 7.661 0.011 1 170 18 18 LEU HA H 3.858 0.021 1 171 18 18 LEU HB2 H 1.569 0.034 1 172 18 18 LEU HB3 H 1.569 0.034 1 173 18 18 LEU HG H 1.570 0.022 1 174 18 18 LEU HD1 H 0.838 0.025 2 175 18 18 LEU HD2 H 0.826 0.027 2 176 18 18 LEU C C 177.871 0.10 1 177 18 18 LEU CA C 57.032 0.009 1 178 18 18 LEU CB C 42.652 0.043 1 179 18 18 LEU CG C 26.826 0.039 1 180 18 18 LEU CD1 C 23.597 0.064 2 181 18 18 LEU CD2 C 24.107 0.048 2 182 18 18 LEU N N 121.097 0.030 1 183 19 19 PHE H H 9.161 0.011 1 184 19 19 PHE HA H 3.869 0.023 1 185 19 19 PHE HB2 H 3.300 0.023 2 186 19 19 PHE HB3 H 2.953 0.019 2 187 19 19 PHE HD1 H 7.286 0.001 3 188 19 19 PHE HD2 H 7.286 0.001 3 189 19 19 PHE C C 178.014 0.10 1 190 19 19 PHE CA C 62.773 0.055 1 191 19 19 PHE CB C 40.139 0.101 1 192 19 19 PHE CD1 C 132.099 0.015 1 193 19 19 PHE CD2 C 132.099 0.015 1 194 19 19 PHE N N 120.080 0.037 1 195 20 20 LYS H H 7.905 0.008 1 196 20 20 LYS HA H 3.870 0.025 1 197 20 20 LYS HB2 H 2.026 0.015 1 198 20 20 LYS HB3 H 2.026 0.015 1 199 20 20 LYS HG2 H 1.791 0.026 1 200 20 20 LYS HG3 H 1.791 0.026 1 201 20 20 LYS HD2 H 2.035 0.021 1 202 20 20 LYS HD3 H 2.035 0.021 1 203 20 20 LYS HE2 H 3.026 0.012 1 204 20 20 LYS HE3 H 3.026 0.012 1 205 20 20 LYS C C 174.873 0.10 1 206 20 20 LYS CA C 59.394 0.033 1 207 20 20 LYS CB C 33.343 0.100 1 208 20 20 LYS CG C 25.950 0.047 1 209 20 20 LYS CD C 29.693 0.002 1 210 20 20 LYS CE C 41.943 0.016 1 211 20 20 LYS N N 116.243 0.029 1 212 21 21 SER H H 6.980 0.010 1 213 21 21 SER HA H 4.317 0.017 1 214 21 21 SER HB2 H 3.286 0.011 2 215 21 21 SER HB3 H 3.286 0.019 2 216 21 21 SER C C 173.106 0.10 1 217 21 21 SER CA C 57.719 0.038 1 218 21 21 SER CB C 62.588 0.036 1 219 21 21 SER N N 110.303 0.044 1 220 22 22 PHE H H 8.314 0.016 1 221 22 22 PHE HA H 3.825 0.023 1 222 22 22 PHE HB2 H 2.945 0.023 1 223 22 22 PHE HB3 H 2.945 0.023 1 224 22 22 PHE HD1 H 6.869 0.001 3 225 22 22 PHE HD2 H 6.869 0.001 3 226 22 22 PHE HE1 H 7.097 0.001 3 227 22 22 PHE HE2 H 7.097 0.001 3 228 22 22 PHE C C 173.210 0.10 1 229 22 22 PHE CA C 59.635 0.015 1 230 22 22 PHE CB C 40.318 0.060 1 231 22 22 PHE CD1 C 131.131 0.015 1 232 22 22 PHE CD2 C 131.131 0.015 1 233 22 22 PHE CE1 C 130.817 0.015 1 234 22 22 PHE CE2 C 130.817 0.015 1 235 22 22 PHE N N 119.941 0.028 1 236 23 23 VAL H H 6.580 0.012 1 237 23 23 VAL HA H 3.376 0.019 1 238 23 23 VAL HB H 1.397 0.015 1 239 23 23 VAL HG1 H 0.516 0.020 2 240 23 23 VAL HG2 H -0.372 0.018 2 241 23 23 VAL C C 178.361 0.10 1 242 23 23 VAL CA C 63.508 0.059 1 243 23 23 VAL CB C 30.367 0.029 1 244 23 23 VAL CG1 C 21.436 0.062 2 245 23 23 VAL CG2 C 19.803 0.044 2 246 23 23 VAL N N 109.805 0.026 1 247 24 24 LEU H H 7.608 0.013 1 248 24 24 LEU HA H 3.768 0.018 1 249 24 24 LEU HB2 H 2.009 0.019 2 250 24 24 LEU HB3 H 1.497 0.025 2 251 24 24 LEU HG H 1.110 0.021 1 252 24 24 LEU HD1 H 0.666 0.032 1 253 24 24 LEU HD2 H 0.666 0.032 1 254 24 24 LEU C C 177.819 0.10 1 255 24 24 LEU CA C 57.290 0.063 1 256 24 24 LEU CB C 40.335 0.034 1 257 24 24 LEU CG C 26.050 0.038 1 258 24 24 LEU CD1 C 21.980 0.056 1 259 24 24 LEU CD2 C 21.980 0.056 1 260 24 24 LEU N N 114.716 0.035 1 261 25 25 ASP H H 7.116 0.014 1 262 25 25 ASP HA H 5.517 0.009 1 263 25 25 ASP HB2 H 2.617 0.027 2 264 25 25 ASP HB3 H 2.867 0.016 2 265 25 25 ASP C C 176.945 0.10 1 266 25 25 ASP CA C 52.506 0.041 1 267 25 25 ASP CB C 43.148 0.035 1 268 25 25 ASP N N 117.722 0.022 1 269 26 26 ALA H H 6.507 0.003 1 270 26 26 ALA HA H 3.492 0.05 1 271 26 26 ALA HB H 1.233 0.027 1 272 26 26 ALA C C 178.300 0.10 1 273 26 26 ALA CA C 56.318 0.015 1 274 26 26 ALA CB C 19.104 0.139 1 275 26 26 ALA N N 123.006 0.036 1 276 27 27 ASP H H 8.129 0.007 1 277 27 27 ASP HA H 4.028 0.014 1 278 27 27 ASP HB2 H 2.450 0.025 1 279 27 27 ASP HB3 H 2.450 0.025 1 280 27 27 ASP C C 176.301 0.10 1 281 27 27 ASP CA C 57.037 0.170 1 282 27 27 ASP CB C 39.975 0.054 1 283 27 27 ASP N N 113.284 0.041 1 284 28 28 ASN H H 7.112 0.017 1 285 28 28 ASN HA H 4.745 0.017 1 286 28 28 ASN HB2 H 2.664 0.017 1 287 28 28 ASN HB3 H 2.664 0.017 1 288 28 28 ASN HD21 H 6.991 0.002 2 289 28 28 ASN HD22 H 8.459 0.015 2 290 28 28 ASN C C 176.607 0.10 1 291 28 28 ASN CA C 53.663 0.015 1 292 28 28 ASN CB C 40.428 0.026 1 293 28 28 ASN CG C 176.520 0.10 1 294 28 28 ASN N N 111.724 0.076 1 295 28 28 ASN ND2 N 116.882 0.026 1 296 29 29 LEU H H 8.439 0.010 1 297 29 29 LEU HA H 4.004 0.022 1 298 29 29 LEU HB2 H 1.277 0.023 1 299 29 29 LEU HB3 H 1.277 0.023 1 300 29 29 LEU HG H 1.274 0.013 1 301 29 29 LEU HD1 H 0.488 0.035 2 302 29 29 LEU HD2 H 0.519 0.017 2 303 29 29 LEU C C 178.034 0.10 1 304 29 29 LEU CA C 57.255 0.031 1 305 29 29 LEU CB C 42.968 0.068 1 306 29 29 LEU CG C 26.488 0.002 1 307 29 29 LEU CD1 C 22.568 0.081 2 308 29 29 LEU CD2 C 26.458 0.054 2 309 29 29 LEU N N 120.989 0.033 1 310 30 30 ILE H H 8.296 0.014 1 311 30 30 ILE HA H 3.461 0.032 1 312 30 30 ILE HB H 1.553 0.010 1 313 30 30 ILE HG12 H 1.021 0.05 1 314 30 30 ILE HG13 H 1.021 0.05 1 315 30 30 ILE HD1 H 0.570 0.005 1 316 30 30 ILE C C 174.934 0.10 1 317 30 30 ILE CA C 66.509 0.044 1 318 30 30 ILE CB C 33.376 0.015 1 319 30 30 ILE CD1 C 11.933 0.015 1 320 30 30 ILE N N 118.010 0.036 1 321 31 31 PRO HA H 4.285 0.023 1 322 31 31 PRO HB2 H 2.393 0.029 2 323 31 31 PRO HB3 H 1.537 0.019 2 324 31 31 PRO HG2 H 2.015 0.007 2 325 31 31 PRO HG3 H 1.518 0.013 2 326 31 31 PRO C C 177.419 0.10 1 327 31 31 PRO CA C 65.486 0.024 1 328 31 31 PRO CB C 31.572 0.053 1 329 31 31 PRO CG C 28.260 0.005 1 330 31 31 PRO CD C 50.072 0.015 1 331 32 32 LYS H H 6.745 0.011 1 332 32 32 LYS HA H 4.133 0.014 1 333 32 32 LYS HB2 H 1.779 0.012 1 334 32 32 LYS HB3 H 1.779 0.012 1 335 32 32 LYS HG2 H 1.296 0.017 2 336 32 32 LYS HG3 H 1.511 0.017 2 337 32 32 LYS HD2 H 1.555 0.025 1 338 32 32 LYS HD3 H 1.555 0.025 1 339 32 32 LYS HE2 H 2.908 0.010 1 340 32 32 LYS HE3 H 2.908 0.010 1 341 32 32 LYS C C 178.079 0.10 1 342 32 32 LYS CA C 58.029 0.014 1 343 32 32 LYS CB C 33.031 0.008 1 344 32 32 LYS CG C 24.860 0.018 1 345 32 32 LYS CD C 29.248 0.015 1 346 32 32 LYS CE C 41.918 0.011 1 347 32 32 LYS N N 111.779 0.041 1 348 33 33 VAL H H 7.597 0.014 1 349 33 33 VAL HA H 4.227 0.016 1 350 33 33 VAL HB H 2.015 0.016 1 351 33 33 VAL HG1 H 0.620 0.022 2 352 33 33 VAL HG2 H 0.631 0.015 2 353 33 33 VAL C C 175.799 0.10 1 354 33 33 VAL CA C 61.728 0.017 1 355 33 33 VAL CB C 33.194 0.008 1 356 33 33 VAL CG1 C 20.124 0.048 2 357 33 33 VAL CG2 C 22.015 0.057 2 358 33 33 VAL N N 112.528 0.052 1 359 34 34 ALA H H 9.051 0.019 1 360 34 34 ALA HA H 4.857 0.030 1 361 34 34 ALA HB H 1.142 0.023 1 362 34 34 ALA C C 173.647 0.10 1 363 34 34 ALA CA C 50.507 0.015 1 364 34 34 ALA CB C 19.360 0.025 1 365 34 34 ALA N N 125.056 0.042 1 366 35 35 PRO HA H 4.546 0.027 1 367 35 35 PRO HB2 H 2.508 0.024 2 368 35 35 PRO HB3 H 2.000 0.018 2 369 35 35 PRO HG2 H 2.002 0.016 1 370 35 35 PRO HG3 H 2.002 0.016 1 371 35 35 PRO HD2 H 3.766 0.010 1 372 35 35 PRO HD3 H 3.766 0.010 1 373 35 35 PRO C C 177.366 0.10 1 374 35 35 PRO CA C 64.104 0.008 1 375 35 35 PRO CB C 31.280 0.027 1 376 35 35 PRO CG C 27.025 0.015 1 377 35 35 PRO CD C 50.049 0.057 1 378 36 36 GLN H H 8.967 0.011 1 379 36 36 GLN HA H 4.185 0.024 1 380 36 36 GLN HB2 H 1.978 0.025 1 381 36 36 GLN HB3 H 1.978 0.025 1 382 36 36 GLN HG2 H 2.402 0.016 2 383 36 36 GLN HG3 H 2.007 0.014 2 384 36 36 GLN HE21 H 7.496 0.023 2 385 36 36 GLN HE22 H 7.091 0.017 2 386 36 36 GLN C C 176.796 0.10 1 387 36 36 GLN CA C 57.592 0.056 1 388 36 36 GLN CB C 26.950 0.054 1 389 36 36 GLN CG C 33.010 0.044 1 390 36 36 GLN CD C 181.224 0.10 1 391 36 36 GLN N N 118.093 0.038 1 392 36 36 GLN NE2 N 111.729 0.032 1 393 37 37 HIS H H 8.229 0.024 1 394 37 37 HIS HA H 4.514 0.024 1 395 37 37 HIS HB2 H 2.914 0.025 1 396 37 37 HIS HB3 H 2.914 0.025 1 397 37 37 HIS HD2 H 6.804 0.001 1 398 37 37 HIS CA C 58.490 0.028 1 399 37 37 HIS CB C 31.466 0.043 1 400 37 37 HIS CD2 C 119.058 0.015 1 401 37 37 HIS N N 122.118 0.046 1 402 38 38 PHE HD1 H 7.038 0.005 3 403 38 38 PHE HD2 H 7.038 0.005 3 404 38 38 PHE CB C 40.111 0.015 1 405 38 38 PHE CD1 C 131.243 0.015 1 406 38 38 PHE CD2 C 131.243 0.015 1 407 39 39 THR HG2 H 1.254 0.024 1 408 39 39 THR C C 175.645 0.10 1 409 39 39 THR CA C 63.386 0.05 1 410 39 39 THR CB C 69.853 0.05 1 411 39 39 THR CG2 C 22.836 0.058 1 412 40 40 SER H H 7.796 0.003 1 413 40 40 SER HA H 4.697 0.021 1 414 40 40 SER HB2 H 3.856 0.024 1 415 40 40 SER HB3 H 3.856 0.024 1 416 40 40 SER C C 171.159 0.10 1 417 40 40 SER CA C 58.113 0.05 1 418 40 40 SER CB C 64.941 0.070 1 419 40 40 SER N N 113.185 0.044 1 420 41 41 ALA H H 8.668 0.006 1 421 41 41 ALA HA H 5.134 0.018 1 422 41 41 ALA HB H 1.012 0.011 1 423 41 41 ALA C C 175.432 0.10 1 424 41 41 ALA CA C 51.061 0.027 1 425 41 41 ALA CB C 23.080 0.112 1 426 41 41 ALA N N 124.559 0.028 1 427 42 42 GLU H H 8.337 0.007 1 428 42 42 GLU HA H 4.594 0.017 1 429 42 42 GLU HB2 H 1.907 0.018 1 430 42 42 GLU HB3 H 1.907 0.018 1 431 42 42 GLU HG2 H 2.019 0.009 1 432 42 42 GLU HG3 H 2.019 0.009 1 433 42 42 GLU C C 174.842 0.10 1 434 42 42 GLU CA C 54.175 0.015 1 435 42 42 GLU CB C 34.035 0.030 1 436 42 42 GLU CG C 35.848 0.002 1 437 42 42 GLU N N 119.556 0.079 1 438 43 43 ASN H H 9.126 0.012 1 439 43 43 ASN HA H 4.833 0.039 1 440 43 43 ASN HB2 H 2.764 0.009 2 441 43 43 ASN HB3 H 2.418 0.023 2 442 43 43 ASN HD21 H 6.774 0.006 2 443 43 43 ASN HD22 H 7.366 0.011 2 444 43 43 ASN C C 175.129 0.10 1 445 43 43 ASN CA C 53.529 0.015 1 446 43 43 ASN CB C 37.336 0.035 1 447 43 43 ASN N N 123.843 0.039 1 448 43 43 ASN ND2 N 110.133 0.040 1 449 44 44 LEU H H 9.334 0.018 1 450 44 44 LEU HA H 4.357 0.022 1 451 44 44 LEU HB2 H 1.635 0.013 1 452 44 44 LEU HB3 H 1.635 0.013 1 453 44 44 LEU HG H 1.631 0.014 1 454 44 44 LEU HD1 H 0.776 0.023 2 455 44 44 LEU HD2 H 0.846 0.031 2 456 44 44 LEU C C 177.486 0.10 1 457 44 44 LEU CA C 56.150 0.059 1 458 44 44 LEU CB C 42.261 0.012 1 459 44 44 LEU CG C 26.443 0.050 1 460 44 44 LEU CD1 C 22.492 0.034 2 461 44 44 LEU CD2 C 25.644 0.047 2 462 44 44 LEU N N 127.299 0.058 1 463 45 45 GLU H H 7.693 0.002 1 464 45 45 GLU HA H 4.553 0.027 1 465 45 45 GLU HB2 H 1.878 0.019 1 466 45 45 GLU HB3 H 1.878 0.019 1 467 45 45 GLU HG2 H 2.146 0.022 1 468 45 45 GLU HG3 H 2.146 0.022 1 469 45 45 GLU C C 175.522 0.10 1 470 45 45 GLU CA C 55.746 0.015 1 471 45 45 GLU CB C 33.141 0.027 1 472 45 45 GLU CG C 36.036 0.011 1 473 45 45 GLU N N 116.398 0.035 1 474 46 46 GLY H H 8.501 0.005 1 475 46 46 GLY HA2 H 3.751 0.015 1 476 46 46 GLY HA3 H 3.751 0.015 1 477 46 46 GLY C C 173.538 0.10 1 478 46 46 GLY CA C 44.629 0.016 1 479 46 46 GLY N N 110.016 0.028 1 480 47 47 ASN H H 8.310 0.012 1 481 47 47 ASN HA H 4.976 0.017 1 482 47 47 ASN HB2 H 3.013 0.020 2 483 47 47 ASN HB3 H 2.806 0.023 2 484 47 47 ASN HD21 H 6.815 0.005 2 485 47 47 ASN HD22 H 7.583 0.015 2 486 47 47 ASN C C 175.990 0.10 1 487 47 47 ASN CA C 52.268 0.015 1 488 47 47 ASN CB C 39.539 0.010 1 489 47 47 ASN CG C 177.770 0.10 1 490 47 47 ASN N N 114.355 0.059 1 491 47 47 ASN ND2 N 111.514 0.027 1 492 48 48 GLY H H 8.790 0.010 1 493 48 48 GLY HA2 H 3.409 0.022 1 494 48 48 GLY HA3 H 3.409 0.022 1 495 48 48 GLY C C 174.746 0.10 1 496 48 48 GLY CA C 45.170 0.051 1 497 48 48 GLY N N 110.230 0.031 1 498 49 49 GLY H H 8.078 0.014 1 499 49 49 GLY HA2 H 4.021 0.015 1 500 49 49 GLY HA3 H 4.021 0.015 1 501 49 49 GLY C C 172.223 0.10 1 502 49 49 GLY CA C 44.194 0.015 1 503 49 49 GLY N N 106.041 0.028 1 504 50 50 PRO HA H 4.436 0.029 1 505 50 50 PRO HB2 H 2.254 0.017 2 506 50 50 PRO HB3 H 1.992 0.025 2 507 50 50 PRO HG2 H 1.812 0.011 1 508 50 50 PRO HG3 H 1.812 0.011 1 509 50 50 PRO HD2 H 3.772 0.024 1 510 50 50 PRO HD3 H 3.772 0.024 1 511 50 50 PRO C C 176.425 0.10 1 512 50 50 PRO CA C 64.785 0.002 1 513 50 50 PRO CB C 31.347 0.069 1 514 50 50 PRO CG C 28.837 0.20 1 515 50 50 PRO CD C 49.932 0.045 1 516 51 51 GLY H H 9.175 0.013 1 517 51 51 GLY HA2 H 4.535 0.018 2 518 51 51 GLY HA3 H 3.511 0.011 2 519 51 51 GLY C C 174.216 0.10 1 520 51 51 GLY CA C 44.751 0.043 1 521 51 51 GLY N N 114.600 0.033 1 522 52 52 THR H H 8.000 0.006 1 523 52 52 THR HA H 4.570 0.026 1 524 52 52 THR HB H 3.941 0.023 1 525 52 52 THR HG2 H 1.135 0.018 1 526 52 52 THR C C 173.362 0.10 1 527 52 52 THR CA C 64.382 0.015 1 528 52 52 THR CB C 69.796 0.026 1 529 52 52 THR CG2 C 20.244 0.025 1 530 52 52 THR N N 119.185 0.033 1 531 53 53 ILE H H 8.417 0.015 1 532 53 53 ILE HA H 5.173 0.017 1 533 53 53 ILE HB H 1.845 0.024 1 534 53 53 ILE HG12 H 1.273 0.018 1 535 53 53 ILE HG13 H 1.273 0.018 1 536 53 53 ILE HG2 H 0.872 0.023 1 537 53 53 ILE HD1 H 0.845 0.034 1 538 53 53 ILE C C 175.218 0.10 1 539 53 53 ILE CA C 59.006 0.022 1 540 53 53 ILE CB C 39.107 0.008 1 541 53 53 ILE CG1 C 26.822 0.025 1 542 53 53 ILE CG2 C 17.596 0.056 1 543 53 53 ILE CD1 C 11.670 0.097 1 544 53 53 ILE N N 126.059 0.038 1 545 54 54 LYS H H 9.537 0.008 1 546 54 54 LYS HA H 5.248 0.021 1 547 54 54 LYS HB2 H 1.499 0.024 1 548 54 54 LYS HB3 H 1.499 0.024 1 549 54 54 LYS HG2 H 1.176 0.019 2 550 54 54 LYS HG3 H 0.864 0.035 2 551 54 54 LYS HD2 H 1.501 0.021 1 552 54 54 LYS HD3 H 1.501 0.021 1 553 54 54 LYS HE2 H 2.735 0.023 1 554 54 54 LYS HE3 H 2.735 0.023 1 555 54 54 LYS C C 175.199 0.10 1 556 54 54 LYS CA C 54.130 0.038 1 557 54 54 LYS CB C 36.548 0.054 1 558 54 54 LYS CG C 24.655 0.006 1 559 54 54 LYS CD C 29.635 0.016 1 560 54 54 LYS CE C 41.070 0.007 1 561 54 54 LYS N N 126.993 0.043 1 562 55 55 LYS H H 9.337 0.016 1 563 55 55 LYS HA H 4.823 0.031 1 564 55 55 LYS HB2 H 1.802 0.020 1 565 55 55 LYS HB3 H 1.802 0.020 1 566 55 55 LYS HG2 H 1.384 0.011 2 567 55 55 LYS HG3 H 1.156 0.009 2 568 55 55 LYS HD2 H 1.389 0.026 1 569 55 55 LYS HD3 H 1.389 0.026 1 570 55 55 LYS C C 175.088 0.10 1 571 55 55 LYS CA C 54.884 0.015 1 572 55 55 LYS CB C 35.487 0.049 1 573 55 55 LYS CG C 25.354 0.025 1 574 55 55 LYS CD C 29.745 0.008 1 575 55 55 LYS CE C 41.382 0.015 1 576 55 55 LYS N N 123.787 0.041 1 577 56 56 ILE H H 9.354 0.010 1 578 56 56 ILE HA H 4.649 0.023 1 579 56 56 ILE HB H 1.500 0.023 1 580 56 56 ILE HG12 H 0.642 0.015 1 581 56 56 ILE HG13 H 0.642 0.015 1 582 56 56 ILE HG2 H 0.362 0.029 1 583 56 56 ILE HD1 H -0.093 0.026 1 584 56 56 ILE C C 175.548 0.10 1 585 56 56 ILE CA C 58.961 0.015 1 586 56 56 ILE CB C 38.573 0.049 1 587 56 56 ILE CG1 C 26.596 0.031 1 588 56 56 ILE CG2 C 17.946 0.050 1 589 56 56 ILE CD1 C 11.211 0.083 1 590 56 56 ILE N N 132.844 0.031 1 591 57 57 THR H H 8.747 0.008 1 592 57 57 THR HA H 5.045 0.025 1 593 57 57 THR HB H 4.053 0.025 1 594 57 57 THR HG2 H 1.154 0.021 1 595 57 57 THR C C 174.140 0.10 1 596 57 57 THR CA C 62.294 0.029 1 597 57 57 THR CB C 69.629 0.042 1 598 57 57 THR CG2 C 21.971 0.067 1 599 57 57 THR N N 124.131 0.038 1 600 58 58 PHE H H 7.632 0.020 1 601 58 58 PHE HA H 5.045 0.022 1 602 58 58 PHE CA C 54.012 0.050 1 603 58 58 PHE CB C 44.647 0.015 1 604 58 58 PHE N N 120.385 0.025 1 605 59 59 ALA HB H 1.139 0.009 1 606 59 59 ALA C C 177.410 0.10 1 607 59 59 ALA CA C 51.140 0.015 1 608 59 59 ALA CB C 20.501 0.013 1 609 60 60 GLU H H 8.336 0.015 1 610 60 60 GLU HA H 4.360 0.014 1 611 60 60 GLU HB2 H 1.837 0.014 1 612 60 60 GLU HB3 H 1.837 0.014 1 613 60 60 GLU C C 173.645 0.000 1 614 60 60 GLU CA C 56.324 0.015 1 615 60 60 GLU CB C 31.296 0.030 1 616 60 60 GLU N N 123.249 0.044 1 617 62 62 ASN HD21 H 6.868 0.001 2 618 62 62 ASN HD22 H 7.557 0.004 2 619 62 62 ASN ND2 N 112.869 0.016 1 620 63 63 GLU C C 173.886 0.10 1 621 64 64 PHE H H 7.908 0.05 1 622 64 64 PHE HA H 5.997 0.05 1 623 64 64 PHE HB2 H 2.803 0.05 1 624 64 64 PHE HB3 H 2.803 0.05 1 625 64 64 PHE HD1 H 7.059 0.05 3 626 64 64 PHE HD2 H 7.059 0.05 3 627 64 64 PHE C C 175.371 0.10 1 628 64 64 PHE CA C 56.059 0.015 1 629 64 64 PHE CB C 41.835 0.015 1 630 64 64 PHE CD1 C 132.854 0.015 1 631 64 64 PHE CD2 C 132.854 0.015 1 632 64 64 PHE N N 113.351 0.05 1 633 66 66 TYR HD1 H 6.939 0.002 3 634 66 66 TYR HD2 H 6.939 0.002 3 635 66 66 TYR HE1 H 6.772 0.05 3 636 66 66 TYR HE2 H 6.772 0.05 3 637 66 66 TYR CB C 41.944 0.015 1 638 66 66 TYR CD1 C 133.551 0.015 1 639 66 66 TYR CD2 C 133.551 0.015 1 640 66 66 TYR CE1 C 117.913 0.015 1 641 66 66 TYR CE2 C 117.913 0.015 1 642 67 67 MET HA H 5.204 0.020 1 643 67 67 MET HG2 H 2.421 0.021 1 644 67 67 MET HG3 H 2.421 0.021 1 645 67 67 MET C C 174.276 0.10 1 646 67 67 MET CA C 54.452 0.015 1 647 67 67 MET CB C 37.623 0.015 1 648 67 67 MET CG C 31.750 0.015 1 649 68 68 LYS H H 8.863 0.016 1 650 68 68 LYS HA H 5.854 0.020 1 651 68 68 LYS HB2 H 1.682 0.030 1 652 68 68 LYS HB3 H 1.682 0.030 1 653 68 68 LYS HG2 H 1.482 0.050 1 654 68 68 LYS HG3 H 1.482 0.05 1 655 68 68 LYS HD2 H 1.622 0.024 1 656 68 68 LYS HD3 H 1.622 0.024 1 657 68 68 LYS C C 176.080 0.10 1 658 68 68 LYS CA C 54.982 0.003 1 659 68 68 LYS CB C 36.840 0.062 1 660 68 68 LYS CG C 25.985 0.015 1 661 68 68 LYS CD C 29.232 0.049 1 662 68 68 LYS CE C 41.826 0.015 1 663 68 68 LYS N N 118.334 0.049 1 664 69 69 HIS H H 9.104 0.014 1 665 69 69 HIS HA H 6.030 0.014 1 666 69 69 HIS HB2 H 2.909 0.014 1 667 69 69 HIS HB3 H 2.909 0.014 1 668 69 69 HIS C C 174.453 0.10 1 669 69 69 HIS CA C 52.361 0.079 1 670 69 69 HIS CB C 36.438 0.002 1 671 69 69 HIS N N 122.807 0.072 1 672 70 70 LYS H H 9.699 0.010 1 673 70 70 LYS HA H 5.508 0.021 1 674 70 70 LYS HB2 H 1.851 0.028 2 675 70 70 LYS HB3 H 1.546 0.027 2 676 70 70 LYS HG2 H 1.123 0.018 1 677 70 70 LYS HG3 H 1.123 0.018 1 678 70 70 LYS HD2 H 1.589 0.018 1 679 70 70 LYS HD3 H 1.589 0.018 1 680 70 70 LYS HE2 H 2.864 0.015 1 681 70 70 LYS HE3 H 2.864 0.015 1 682 70 70 LYS C C 176.147 0.10 1 683 70 70 LYS CA C 54.125 0.037 1 684 70 70 LYS CB C 36.439 0.026 1 685 70 70 LYS CG C 25.253 0.034 1 686 70 70 LYS CD C 29.662 0.036 1 687 70 70 LYS CE C 42.110 0.048 1 688 70 70 LYS N N 123.050 0.039 1 689 71 71 VAL H H 9.284 0.016 1 690 71 71 VAL HA H 3.814 0.031 1 691 71 71 VAL HB H 2.181 0.021 1 692 71 71 VAL HG1 H 0.979 0.029 2 693 71 71 VAL HG2 H 1.014 0.029 2 694 71 71 VAL C C 175.996 0.000 1 695 71 71 VAL CA C 64.272 0.024 1 696 71 71 VAL CB C 32.138 0.013 1 697 71 71 VAL CG1 C 20.958 0.033 2 698 71 71 VAL CG2 C 20.951 0.014 2 699 71 71 VAL N N 128.660 0.046 1 700 72 72 GLU H H 8.884 0.015 1 701 72 72 GLU HA H 4.636 0.020 1 702 72 72 GLU HB2 H 1.588 0.018 1 703 72 72 GLU HB3 H 1.588 0.018 1 704 72 72 GLU HG2 H 2.179 0.020 1 705 72 72 GLU HG3 H 2.179 0.020 1 706 72 72 GLU C C 176.356 0.10 1 707 72 72 GLU CA C 57.445 0.043 1 708 72 72 GLU CB C 31.409 0.027 1 709 72 72 GLU CG C 35.665 0.028 1 710 72 72 GLU N N 128.570 0.030 1 711 73 73 GLU H H 8.000 0.010 1 712 73 73 GLU HA H 4.604 0.015 1 713 73 73 GLU HB2 H 2.040 0.014 1 714 73 73 GLU HB3 H 2.040 0.014 1 715 73 73 GLU HG2 H 2.245 0.021 1 716 73 73 GLU HG3 H 2.245 0.021 1 717 73 73 GLU C C 174.442 0.10 1 718 73 73 GLU CA C 56.672 0.015 1 719 73 73 GLU CB C 34.245 0.004 1 720 73 73 GLU CG C 36.129 0.004 1 721 73 73 GLU N N 117.470 0.025 1 722 74 74 ILE H H 8.837 0.018 1 723 74 74 ILE HA H 4.750 0.027 1 724 74 74 ILE HB H 1.904 0.017 1 725 74 74 ILE HG12 H 1.258 0.010 1 726 74 74 ILE HG13 H 1.258 0.010 1 727 74 74 ILE HG2 H 1.020 0.017 1 728 74 74 ILE HD1 H 0.826 0.020 1 729 74 74 ILE C C 173.659 0.10 1 730 74 74 ILE CA C 62.380 0.015 1 731 74 74 ILE CB C 40.998 0.035 1 732 74 74 ILE CG1 C 27.529 0.005 1 733 74 74 ILE CG2 C 17.493 0.027 1 734 74 74 ILE CD1 C 14.282 0.039 1 735 74 74 ILE N N 123.606 0.038 1 736 75 75 ASP H H 9.325 0.008 1 737 75 75 ASP HA H 5.128 0.026 1 738 75 75 ASP HB2 H 2.990 0.021 2 739 75 75 ASP HB3 H 2.637 0.024 2 740 75 75 ASP C C 176.215 0.10 1 741 75 75 ASP CA C 52.275 0.001 1 742 75 75 ASP CB C 41.908 0.002 1 743 75 75 ASP N N 127.357 0.063 1 744 76 76 HIS H H 8.674 0.008 1 745 76 76 HIS HA H 4.296 0.014 1 746 76 76 HIS HB2 H 3.112 0.012 1 747 76 76 HIS HB3 H 3.112 0.012 1 748 76 76 HIS HD2 H 7.225 0.001 1 749 76 76 HIS C C 177.053 0.10 1 750 76 76 HIS CA C 59.477 0.038 1 751 76 76 HIS CB C 31.274 0.037 1 752 76 76 HIS CD2 C 118.764 0.015 1 753 76 76 HIS N N 123.056 0.040 1 754 76 76 HIS ND1 N 227.814 0.050 1 755 76 76 HIS NE2 N 166.633 0.05 1 756 77 77 ALA H H 8.042 0.008 1 757 77 77 ALA HA H 3.864 0.024 1 758 77 77 ALA HB H 1.293 0.022 1 759 77 77 ALA C C 177.996 0.10 1 760 77 77 ALA CA C 53.906 0.030 1 761 77 77 ALA CB C 18.660 0.050 1 762 77 77 ALA N N 119.620 0.036 1 763 78 78 ASN H H 7.111 0.020 1 764 78 78 ASN HA H 4.503 0.016 1 765 78 78 ASN HB2 H 2.681 0.023 2 766 78 78 ASN HB3 H 2.156 0.020 2 767 78 78 ASN HD21 H 6.958 0.021 2 768 78 78 ASN HD22 H 8.756 0.009 2 769 78 78 ASN C C 172.727 0.10 1 770 78 78 ASN CA C 51.962 0.034 1 771 78 78 ASN CB C 39.560 0.039 1 772 78 78 ASN CG C 177.434 0.10 1 773 78 78 ASN N N 111.691 0.028 1 774 78 78 ASN ND2 N 118.509 0.041 1 775 79 79 PHE H H 6.855 0.013 1 776 79 79 PHE HA H 3.701 0.018 1 777 79 79 PHE HB2 H 2.716 0.015 1 778 79 79 PHE HB3 H 2.716 0.015 1 779 79 79 PHE HD1 H 6.646 0.003 3 780 79 79 PHE HD2 H 6.646 0.003 3 781 79 79 PHE HE1 H 7.247 0.001 3 782 79 79 PHE HE2 H 7.247 0.001 3 783 79 79 PHE C C 173.164 0.10 1 784 79 79 PHE CA C 56.572 0.002 1 785 79 79 PHE CB C 36.193 0.015 1 786 79 79 PHE CD1 C 131.180 0.015 1 787 79 79 PHE CD2 C 131.180 0.015 1 788 79 79 PHE CE1 C 132.622 0.015 1 789 79 79 PHE CE2 C 132.622 0.015 1 790 79 79 PHE N N 116.510 0.079 1 791 80 80 LYS H H 7.929 0.007 1 792 80 80 LYS HA H 5.779 0.013 1 793 80 80 LYS HB2 H 1.814 0.016 2 794 80 80 LYS HB3 H 1.534 0.019 2 795 80 80 LYS HG2 H 1.784 0.027 1 796 80 80 LYS HG3 H 1.784 0.027 1 797 80 80 LYS HD2 H 1.578 0.018 1 798 80 80 LYS HD3 H 1.578 0.018 1 799 80 80 LYS HE2 H 2.768 0.016 1 800 80 80 LYS HE3 H 2.768 0.016 1 801 80 80 LYS C C 174.341 0.10 1 802 80 80 LYS CA C 54.388 0.011 1 803 80 80 LYS CB C 37.023 0.004 1 804 80 80 LYS CG C 25.773 0.014 1 805 80 80 LYS CD C 29.500 0.015 1 806 80 80 LYS CE C 41.638 0.014 1 807 80 80 LYS N N 118.843 0.035 1 808 81 81 TYR H H 9.594 0.015 1 809 81 81 TYR HA H 5.608 0.017 1 810 81 81 TYR HB2 H 3.076 0.025 2 811 81 81 TYR HB3 H 2.924 0.022 2 812 81 81 TYR HD1 H 7.094 0.001 3 813 81 81 TYR HD2 H 7.094 0.001 3 814 81 81 TYR HE1 H 6.515 0.002 3 815 81 81 TYR HE2 H 6.515 0.002 3 816 81 81 TYR C C 173.971 0.1 1 817 81 81 TYR CA C 55.022 0.025 1 818 81 81 TYR CB C 44.022 0.046 1 819 81 81 TYR CD1 C 132.829 0.015 1 820 81 81 TYR CD2 C 132.829 0.015 1 821 81 81 TYR CE1 C 118.351 0.015 1 822 81 81 TYR CE2 C 118.351 0.015 1 823 81 81 TYR N N 128.725 0.080 1 824 82 82 CYS H H 9.032 0.017 1 825 82 82 CYS HA H 5.700 0.017 1 826 82 82 CYS HB2 H 3.294 0.025 2 827 82 82 CYS HB3 H 2.826 0.030 2 828 82 82 CYS C C 173.487 0.10 1 829 82 82 CYS CA C 55.308 0.007 1 830 82 82 CYS CB C 30.913 0.015 1 831 82 82 CYS N N 124.508 0.032 1 832 83 83 TYR H H 8.634 0.011 1 833 83 83 TYR HA H 5.260 0.016 1 834 83 83 TYR HB2 H 2.720 0.026 1 835 83 83 TYR HB3 H 2.720 0.026 1 836 83 83 TYR HD1 H 6.279 0.003 3 837 83 83 TYR HD2 H 6.279 0.003 3 838 83 83 TYR HE1 H 6.056 0.001 3 839 83 83 TYR HE2 H 6.056 0.001 3 840 83 83 TYR C C 171.853 0.10 1 841 83 83 TYR CA C 55.978 0.001 1 842 83 83 TYR CB C 40.911 0.015 1 843 83 83 TYR CD1 C 133.045 0.015 1 844 83 83 TYR CD2 C 133.045 0.015 1 845 83 83 TYR CE1 C 117.723 0.015 1 846 83 83 TYR CE2 C 117.723 0.015 1 847 83 83 TYR N N 122.841 0.011 1 848 84 84 SER H H 9.083 0.017 1 849 84 84 SER HA H 5.519 0.012 1 850 84 84 SER HB2 H 3.457 0.025 1 851 84 84 SER HB3 H 3.457 0.025 1 852 84 84 SER C C 173.877 0.10 1 853 84 84 SER CA C 56.829 0.049 1 854 84 84 SER CB C 66.520 0.030 1 855 84 84 SER N N 113.606 0.041 1 856 85 85 ILE H H 9.579 0.020 1 857 85 85 ILE HA H 4.739 0.025 1 858 85 85 ILE HB H 1.860 0.025 1 859 85 85 ILE HG2 H 1.023 0.019 1 860 85 85 ILE HD1 H 1.106 0.028 1 861 85 85 ILE C C 176.403 0.10 1 862 85 85 ILE CA C 62.045 0.010 1 863 85 85 ILE CB C 38.536 0.037 1 864 85 85 ILE CG1 C 27.041 0.015 1 865 85 85 ILE CG2 C 17.922 0.040 1 866 85 85 ILE CD1 C 14.495 0.082 1 867 85 85 ILE N N 124.854 0.028 1 868 86 86 ILE H H 8.043 0.008 1 869 86 86 ILE HA H 4.826 0.021 1 870 86 86 ILE HB H 2.210 0.016 1 871 86 86 ILE HG2 H 0.807 0.019 1 872 86 86 ILE HD1 H 0.891 0.016 1 873 86 86 ILE C C 176.035 0.10 1 874 86 86 ILE CA C 61.093 0.026 1 875 86 86 ILE CB C 39.776 0.020 1 876 86 86 ILE CG1 C 26.448 0.015 1 877 86 86 ILE CG2 C 18.950 0.054 1 878 86 86 ILE CD1 C 14.254 0.064 1 879 86 86 ILE N N 115.558 0.039 1 880 87 87 GLU H H 7.575 0.015 1 881 87 87 GLU HA H 4.384 0.016 1 882 87 87 GLU HB2 H 2.250 0.027 1 883 87 87 GLU HB3 H 2.250 0.027 1 884 87 87 GLU HG2 H 2.415 0.019 1 885 87 87 GLU HG3 H 2.415 0.019 1 886 87 87 GLU C C 175.098 0.10 1 887 87 87 GLU CA C 57.514 0.012 1 888 87 87 GLU CB C 34.826 0.049 1 889 87 87 GLU CG C 37.175 0.004 1 890 87 87 GLU N N 122.135 0.055 1 891 88 88 GLY H H 9.075 0.019 1 892 88 88 GLY HA2 H 4.305 0.032 2 893 88 88 GLY HA3 H 3.902 0.009 2 894 88 88 GLY C C 173.465 0.10 1 895 88 88 GLY CA C 44.695 0.010 1 896 88 88 GLY N N 113.037 0.029 1 897 90 90 PRO HA H 4.509 0.018 1 898 90 90 PRO HB2 H 2.296 0.025 2 899 90 90 PRO HB3 H 2.013 0.017 2 900 90 90 PRO HG2 H 1.949 0.018 1 901 90 90 PRO HG3 H 1.949 0.018 1 902 90 90 PRO HD2 H 3.677 0.050 2 903 90 90 PRO HD3 H 3.887 0.05 2 904 90 90 PRO C C 176.477 0.10 1 905 90 90 PRO CA C 63.515 0.057 1 906 90 90 PRO CB C 32.366 0.011 1 907 90 90 PRO CG C 26.842 0.036 1 908 90 90 PRO CD C 51.617 0.015 1 909 91 91 LEU H H 7.614 0.019 1 910 91 91 LEU HA H 4.126 0.023 1 911 91 91 LEU HB2 H 1.775 0.017 1 912 91 91 LEU HB3 H 1.775 0.017 1 913 91 91 LEU HG H 1.714 0.036 1 914 91 91 LEU HD1 H 0.555 0.020 2 915 91 91 LEU HD2 H 0.720 0.023 2 916 91 91 LEU C C 177.671 0.10 1 917 91 91 LEU CA C 56.449 0.032 1 918 91 91 LEU CB C 39.668 0.023 1 919 91 91 LEU CG C 26.733 0.022 1 920 91 91 LEU CD1 C 22.722 0.023 2 921 91 91 LEU CD2 C 25.216 0.070 2 922 91 91 LEU N N 118.569 0.034 1 923 92 92 GLY H H 7.631 0.017 1 924 92 92 GLY HA2 H 4.029 0.018 2 925 92 92 GLY HA3 H 3.876 0.011 2 926 92 92 GLY C C 174.578 0.10 1 927 92 92 GLY CA C 46.399 0.018 1 928 92 92 GLY N N 104.756 0.013 1 929 93 93 HIS HB2 H 3.215 0.016 1 930 93 93 HIS HB3 H 3.215 0.016 1 931 93 93 HIS HD2 H 7.062 0.001 1 932 93 93 HIS C C 176.625 0.10 1 933 93 93 HIS CA C 56.941 0.015 1 934 93 93 HIS CB C 31.055 0.006 1 935 93 93 HIS CD2 C 119.552 0.015 1 936 93 93 HIS ND1 N 219.536 0.050 1 937 93 93 HIS NE2 N 167.260 0.05 1 938 94 94 THR H H 7.924 0.014 1 939 94 94 THR HA H 4.853 0.024 1 940 94 94 THR HB H 4.378 0.019 1 941 94 94 THR HG2 H 1.060 0.015 1 942 94 94 THR C C 174.031 0.10 1 943 94 94 THR CA C 62.629 0.052 1 944 94 94 THR CB C 69.962 0.015 1 945 94 94 THR CG2 C 21.974 0.050 1 946 94 94 THR N N 108.700 0.05 1 947 95 95 LEU H H 7.764 0.011 1 948 95 95 LEU HA H 5.012 0.019 1 949 95 95 LEU HB2 H 1.384 0.019 2 950 95 95 LEU HB3 H 2.016 0.018 2 951 95 95 LEU HG H 1.804 0.023 1 952 95 95 LEU HD1 H 1.130 0.022 2 953 95 95 LEU HD2 H 0.955 0.022 2 954 95 95 LEU C C 175.623 0.10 1 955 95 95 LEU CA C 54.267 0.001 1 956 95 95 LEU CB C 44.010 0.051 1 957 95 95 LEU CG C 26.192 0.020 1 958 95 95 LEU CD1 C 26.191 0.017 2 959 95 95 LEU CD2 C 25.375 0.052 2 960 95 95 LEU N N 121.102 0.026 1 961 96 96 GLU H H 9.167 0.016 1 962 96 96 GLU HA H 4.304 0.027 1 963 96 96 GLU HB2 H 1.887 0.014 1 964 96 96 GLU HB3 H 1.887 0.014 1 965 96 96 GLU HG2 H 2.125 0.015 1 966 96 96 GLU HG3 H 2.125 0.015 1 967 96 96 GLU C C 176.027 0.10 1 968 96 96 GLU CA C 57.074 0.018 1 969 96 96 GLU CB C 31.964 0.015 1 970 96 96 GLU CG C 36.111 0.001 1 971 96 96 GLU N N 121.813 0.031 1 972 97 97 LYS H H 7.591 0.013 1 973 97 97 LYS HA H 4.744 0.020 1 974 97 97 LYS HB2 H 1.669 0.026 1 975 97 97 LYS HB3 H 1.669 0.026 1 976 97 97 LYS HG2 H 1.151 0.018 1 977 97 97 LYS HG3 H 1.151 0.018 1 978 97 97 LYS HD2 H 1.257 0.017 1 979 97 97 LYS HD3 H 1.257 0.017 1 980 97 97 LYS C C 174.133 0.10 1 981 97 97 LYS CA C 56.553 0.10 1 982 97 97 LYS CB C 35.060 0.010 1 983 97 97 LYS CG C 24.191 0.011 1 984 97 97 LYS CD C 29.404 0.005 1 985 97 97 LYS CE C 40.497 0.10 1 986 97 97 LYS N N 113.999 0.024 1 987 98 98 ILE H H 7.593 0.016 1 988 98 98 ILE HA H 4.752 0.022 1 989 98 98 ILE HB H 1.145 0.015 1 990 98 98 ILE HG12 H 0.717 0.028 1 991 98 98 ILE HG13 H 0.717 0.028 1 992 98 98 ILE HG2 H -0.232 0.013 1 993 98 98 ILE HD1 H -0.232 0.011 1 994 98 98 ILE C C 175.008 0.10 1 995 98 98 ILE CA C 60.779 0.002 1 996 98 98 ILE CB C 42.027 0.032 1 997 98 98 ILE CG1 C 27.223 0.018 1 998 98 98 ILE CG2 C 16.059 0.052 1 999 98 98 ILE CD1 C 16.059 0.052 1 1000 98 98 ILE N N 121.832 0.033 1 1001 99 99 SER H H 9.260 0.017 1 1002 99 99 SER HA H 4.983 0.020 1 1003 99 99 SER HB2 H 3.911 0.019 2 1004 99 99 SER HB3 H 3.506 0.019 2 1005 99 99 SER C C 171.918 0.10 1 1006 99 99 SER CA C 57.339 0.015 1 1007 99 99 SER CB C 65.378 0.050 1 1008 99 99 SER N N 123.270 0.035 1 1009 100 100 TYR H H 9.051 0.013 1 1010 100 100 TYR HA H 5.340 0.013 1 1011 100 100 TYR HB2 H 2.418 0.026 2 1012 100 100 TYR HB3 H 1.893 0.020 2 1013 100 100 TYR HD1 H 6.390 0.002 3 1014 100 100 TYR HD2 H 6.390 0.002 3 1015 100 100 TYR HE1 H 6.481 0.003 3 1016 100 100 TYR HE2 H 6.481 0.003 3 1017 100 100 TYR C C 176.146 0.10 1 1018 100 100 TYR CA C 57.084 0.020 1 1019 100 100 TYR CB C 42.625 0.038 1 1020 100 100 TYR CD1 C 133.076 0.015 1 1021 100 100 TYR CD2 C 133.076 0.015 1 1022 100 100 TYR CE1 C 117.605 0.015 1 1023 100 100 TYR CE2 C 117.605 0.015 1 1024 100 100 TYR N N 121.586 0.039 1 1025 101 101 GLU H H 8.966 0.014 1 1026 101 101 GLU HA H 5.156 0.019 1 1027 101 101 GLU HB2 H 2.050 0.019 1 1028 101 101 GLU HB3 H 2.050 0.019 1 1029 101 101 GLU HG2 H 2.157 0.021 1 1030 101 101 GLU HG3 H 2.157 0.021 1 1031 101 101 GLU C C 174.827 0.10 1 1032 101 101 GLU CA C 55.421 0.038 1 1033 101 101 GLU CB C 32.681 0.008 1 1034 101 101 GLU CG C 36.593 0.006 1 1035 101 101 GLU N N 122.166 0.031 1 1036 102 102 ILE H H 9.712 0.010 1 1037 102 102 ILE HA H 4.981 0.018 1 1038 102 102 ILE HB H 2.274 0.014 1 1039 102 102 ILE HG12 H 1.828 0.018 2 1040 102 102 ILE HG13 H 1.366 0.020 2 1041 102 102 ILE HG2 H 0.960 0.018 1 1042 102 102 ILE HD1 H 1.030 0.029 1 1043 102 102 ILE C C 174.177 0.10 1 1044 102 102 ILE CA C 60.793 0.015 1 1045 102 102 ILE CB C 40.395 0.023 1 1046 102 102 ILE CG1 C 28.489 0.002 1 1047 102 102 ILE CG2 C 17.604 0.057 1 1048 102 102 ILE CD1 C 14.409 0.081 1 1049 102 102 ILE N N 127.949 0.047 1 1050 103 103 LYS H H 9.065 0.013 1 1051 103 103 LYS HA H 5.580 0.013 1 1052 103 103 LYS HB2 H 1.986 0.016 1 1053 103 103 LYS HB3 H 1.986 0.016 1 1054 103 103 LYS HG2 H 1.488 0.012 1 1055 103 103 LYS HG3 H 1.488 0.012 1 1056 103 103 LYS HD2 H 1.595 0.013 1 1057 103 103 LYS HD3 H 1.595 0.013 1 1058 103 103 LYS HE2 H 2.896 0.015 1 1059 103 103 LYS HE3 H 2.896 0.015 1 1060 103 103 LYS C C 175.738 0.10 1 1061 103 103 LYS CA C 54.587 0.004 1 1062 103 103 LYS CB C 36.280 0.003 1 1063 103 103 LYS CG C 25.490 0.049 1 1064 103 103 LYS CD C 29.348 0.011 1 1065 103 103 LYS CE C 42.205 0.002 1 1066 103 103 LYS N N 127.491 0.046 1 1067 104 104 MET H H 8.641 0.013 1 1068 104 104 MET HA H 5.495 0.015 1 1069 104 104 MET HB2 H 2.033 0.016 1 1070 104 104 MET HB3 H 2.033 0.016 1 1071 104 104 MET HG2 H 2.645 0.011 2 1072 104 104 MET HG3 H 2.487 0.020 2 1073 104 104 MET C C 173.923 0.10 1 1074 104 104 MET CA C 54.356 0.005 1 1075 104 104 MET CB C 35.061 0.015 1 1076 104 104 MET CG C 33.381 0.002 1 1077 104 104 MET N N 122.815 0.068 1 1078 105 105 ALA H H 8.634 0.015 1 1079 105 105 ALA HA H 4.728 0.018 1 1080 105 105 ALA HB H 1.397 0.018 1 1081 105 105 ALA C C 176.045 0.10 1 1082 105 105 ALA CA C 50.420 0.015 1 1083 105 105 ALA CB C 22.851 0.037 1 1084 105 105 ALA N N 121.827 0.038 1 1085 106 106 ALA H H 8.863 0.007 1 1086 106 106 ALA HA H 4.275 0.014 1 1087 106 106 ALA HB H 1.406 0.016 1 1088 106 106 ALA C C 177.318 0.10 1 1089 106 106 ALA CA C 52.417 0.034 1 1090 106 106 ALA CB C 18.462 0.009 1 1091 106 106 ALA N N 123.313 0.047 1 1092 107 107 ALA H H 7.973 0.015 1 1093 107 107 ALA HA H 4.282 0.020 1 1094 107 107 ALA HB H 1.154 0.021 1 1095 107 107 ALA C C 176.465 0.10 1 1096 107 107 ALA CA C 50.289 0.044 1 1097 107 107 ALA CB C 18.282 0.017 1 1098 107 107 ALA N N 126.144 0.033 1 1099 108 108 PRO HA H 4.261 0.020 1 1100 108 108 PRO HB2 H 1.750 0.016 2 1101 108 108 PRO HB3 H 2.225 0.017 2 1102 108 108 PRO HG2 H 2.024 0.020 1 1103 108 108 PRO HG3 H 2.024 0.020 1 1104 108 108 PRO HD2 H 3.758 0.014 1 1105 108 108 PRO HD3 H 3.758 0.014 1 1106 108 108 PRO C C 176.234 0.10 1 1107 108 108 PRO CA C 64.461 0.036 1 1108 108 108 PRO CB C 31.817 0.001 1 1109 108 108 PRO CG C 27.308 0.008 1 1110 108 108 PRO CD C 50.300 0.015 1 1111 109 109 HIS H H 7.518 0.013 1 1112 109 109 HIS HA H 4.770 0.015 1 1113 109 109 HIS HB2 H 3.064 0.015 1 1114 109 109 HIS HB3 H 3.064 0.015 1 1115 109 109 HIS HD2 H 7.016 0.001 1 1116 109 109 HIS C C 175.787 0.10 1 1117 109 109 HIS CA C 55.326 0.015 1 1118 109 109 HIS CB C 32.032 0.001 1 1119 109 109 HIS CD2 C 120.244 0.015 1 1120 109 109 HIS N N 113.139 0.086 1 1121 109 109 HIS ND1 N 213.583 0.05 1 1122 109 109 HIS NE2 N 171.250 0.05 1 1123 110 110 GLY HA2 H 3.768 0.010 2 1124 110 110 GLY HA3 H 4.207 0.017 2 1125 110 110 GLY C C 175.330 0.10 1 1126 110 110 GLY CA C 45.819 0.018 1 1127 111 111 GLY H H 8.365 0.025 1 1128 111 111 GLY HA2 H 3.993 0.020 1 1129 111 111 GLY HA3 H 3.993 0.020 1 1130 111 111 GLY C C 174.049 0.10 1 1131 111 111 GLY CA C 45.883 0.010 1 1132 111 111 GLY N N 108.118 0.046 1 1133 112 112 GLY H H 8.064 0.012 1 1134 112 112 GLY HA2 H 3.766 0.010 2 1135 112 112 GLY HA3 H 4.140 0.009 2 1136 112 112 GLY C C 174.906 0.10 1 1137 112 112 GLY CA C 44.172 0.030 1 1138 112 112 GLY N N 107.224 0.035 1 1139 113 113 SER H H 8.963 0.012 1 1140 113 113 SER HA H 5.470 0.015 1 1141 113 113 SER HB2 H 3.455 0.030 1 1142 113 113 SER HB3 H 3.455 0.030 1 1143 113 113 SER C C 173.816 0.10 1 1144 113 113 SER CA C 58.706 0.022 1 1145 113 113 SER CB C 67.903 0.013 1 1146 113 113 SER N N 118.130 0.042 1 1147 114 114 ILE H H 9.081 0.016 1 1148 114 114 ILE HA H 4.526 0.012 1 1149 114 114 ILE HB H 1.650 0.018 1 1150 114 114 ILE HG12 H 1.461 0.026 1 1151 114 114 ILE HG13 H 1.461 0.026 1 1152 114 114 ILE HG2 H 0.919 0.022 1 1153 114 114 ILE HD1 H 0.870 0.020 1 1154 114 114 ILE C C 174.743 0.10 1 1155 114 114 ILE CA C 60.556 0.031 1 1156 114 114 ILE CB C 40.037 0.023 1 1157 114 114 ILE CG1 C 27.381 0.002 1 1158 114 114 ILE CG2 C 17.655 0.039 1 1159 114 114 ILE CD1 C 13.024 0.067 1 1160 114 114 ILE N N 122.382 0.032 1 1161 115 115 LEU H H 9.107 0.017 1 1162 115 115 LEU HA H 5.026 0.018 1 1163 115 115 LEU HB2 H 1.170 0.026 1 1164 115 115 LEU HB3 H 1.170 0.026 1 1165 115 115 LEU HG H 1.251 0.019 1 1166 115 115 LEU HD1 H 0.392 0.014 2 1167 115 115 LEU HD2 H 0.250 0.022 2 1168 115 115 LEU C C 174.620 0.10 1 1169 115 115 LEU CA C 54.169 0.011 1 1170 115 115 LEU CB C 44.055 0.031 1 1171 115 115 LEU CG C 28.473 0.029 1 1172 115 115 LEU CD1 C 24.499 0.072 2 1173 115 115 LEU CD2 C 25.505 0.082 2 1174 115 115 LEU N N 128.418 0.046 1 1175 116 116 LYS H H 8.946 0.015 1 1176 116 116 LYS HA H 5.031 0.009 1 1177 116 116 LYS HB2 H 1.786 0.016 1 1178 116 116 LYS HB3 H 1.786 0.016 1 1179 116 116 LYS HG2 H 1.409 0.005 1 1180 116 116 LYS HG3 H 1.409 0.005 1 1181 116 116 LYS HD2 H 1.640 0.017 1 1182 116 116 LYS HD3 H 1.640 0.017 1 1183 116 116 LYS HE2 H 2.872 0.023 1 1184 116 116 LYS HE3 H 2.872 0.023 1 1185 116 116 LYS C C 175.453 0.10 1 1186 116 116 LYS CA C 54.988 0.002 1 1187 116 116 LYS CB C 34.880 0.040 1 1188 116 116 LYS CG C 25.074 0.032 1 1189 116 116 LYS CD C 29.084 0.035 1 1190 116 116 LYS CE C 41.763 0.041 1 1191 116 116 LYS N N 124.328 0.029 1 1192 117 117 ILE H H 8.916 0.017 1 1193 117 117 ILE HA H 5.172 0.018 1 1194 117 117 ILE HB H 1.832 0.017 1 1195 117 117 ILE HG2 H 1.030 0.018 1 1196 117 117 ILE HD1 H 0.832 0.022 1 1197 117 117 ILE C C 176.369 0.10 1 1198 117 117 ILE CA C 60.420 0.038 1 1199 117 117 ILE CB C 40.896 0.007 1 1200 117 117 ILE CG1 C 28.004 0.015 1 1201 117 117 ILE CG2 C 17.733 0.059 1 1202 117 117 ILE CD1 C 13.960 0.069 1 1203 117 117 ILE N N 125.981 0.037 1 1204 118 118 THR H H 9.610 0.019 1 1205 118 118 THR HA H 5.279 0.012 1 1206 118 118 THR HB H 4.112 0.019 1 1207 118 118 THR HG2 H 1.152 0.017 1 1208 118 118 THR C C 173.958 0.10 1 1209 118 118 THR CA C 61.800 0.028 1 1210 118 118 THR CB C 69.867 0.000 1 1211 118 118 THR CG2 C 21.777 0.025 1 1212 118 118 THR N N 128.658 0.097 1 1213 119 119 SER H H 9.421 0.013 1 1214 119 119 SER HA H 5.077 0.015 1 1215 119 119 SER HB2 H 3.537 0.014 1 1216 119 119 SER HB3 H 3.537 0.014 1 1217 119 119 SER C C 172.893 0.10 1 1218 119 119 SER CA C 56.360 0.036 1 1219 119 119 SER CB C 65.372 0.015 1 1220 119 119 SER N N 122.960 0.064 1 1221 120 120 LYS H H 9.022 0.018 1 1222 120 120 LYS HA H 5.170 0.015 1 1223 120 120 LYS HB2 H 1.259 0.013 2 1224 120 120 LYS HB3 H 1.684 0.021 2 1225 120 120 LYS HG2 H 1.241 0.016 1 1226 120 120 LYS HG3 H 1.241 0.016 1 1227 120 120 LYS HD2 H 1.511 0.013 1 1228 120 120 LYS HD3 H 1.511 0.013 1 1229 120 120 LYS HE2 H 2.763 0.020 1 1230 120 120 LYS HE3 H 2.763 0.020 1 1231 120 120 LYS C C 174.447 0.10 1 1232 120 120 LYS CA C 55.167 0.001 1 1233 120 120 LYS CB C 34.552 0.027 1 1234 120 120 LYS CG C 25.501 0.012 1 1235 120 120 LYS CD C 29.592 0.020 1 1236 120 120 LYS CE C 42.108 0.005 1 1237 120 120 LYS N N 123.032 0.041 1 1238 121 121 TYR H H 9.604 0.016 1 1239 121 121 TYR HA H 4.476 0.014 1 1240 121 121 TYR HB2 H 2.741 0.024 2 1241 121 121 TYR HB3 H 3.292 0.017 2 1242 121 121 TYR HD1 H 7.158 0.001 3 1243 121 121 TYR HD2 H 7.158 0.001 3 1244 121 121 TYR HE1 H 6.721 0.001 3 1245 121 121 TYR HE2 H 6.721 0.001 3 1246 121 121 TYR C C 174.740 0.10 1 1247 121 121 TYR CA C 57.919 0.024 1 1248 121 121 TYR CB C 40.076 0.019 1 1249 121 121 TYR CD1 C 133.421 0.015 1 1250 121 121 TYR CD2 C 133.421 0.015 1 1251 121 121 TYR CE1 C 117.936 0.015 1 1252 121 121 TYR CE2 C 117.936 0.015 1 1253 121 121 TYR N N 125.609 0.033 1 1254 122 122 HIS H H 8.553 0.010 1 1255 122 122 HIS HA H 5.368 0.015 1 1256 122 122 HIS HB2 H 3.250 0.016 1 1257 122 122 HIS HB3 H 3.250 0.016 1 1258 122 122 HIS HD2 H 6.709 0.050 1 1259 122 122 HIS HE1 H 7.585 0.05 1 1260 122 122 HIS C C 175.977 0.10 1 1261 122 122 HIS CA C 54.889 0.004 1 1262 122 122 HIS CB C 30.520 0.018 1 1263 122 122 HIS CE1 C 137.692 0.015 1 1264 122 122 HIS N N 123.698 0.060 1 1265 122 122 HIS ND1 N 205.021 0.05 1 1266 122 122 HIS NE2 N 190.776 0.05 1 1267 123 123 THR H H 9.363 0.016 1 1268 123 123 THR HA H 5.018 0.018 1 1269 123 123 THR HB H 4.390 0.015 1 1270 123 123 THR HG2 H 1.156 0.018 1 1271 123 123 THR C C 174.935 0.10 1 1272 123 123 THR CA C 60.175 0.002 1 1273 123 123 THR CB C 70.672 0.021 1 1274 123 123 THR CG2 C 22.887 0.012 1 1275 123 123 THR N N 116.050 0.028 1 1276 124 124 LYS H H 8.540 0.021 1 1277 124 124 LYS HA H 4.409 0.022 1 1278 124 124 LYS HB2 H 1.624 0.021 1 1279 124 124 LYS HB3 H 1.624 0.021 1 1280 124 124 LYS HG2 H 1.374 0.017 1 1281 124 124 LYS HG3 H 1.374 0.017 1 1282 124 124 LYS HD2 H 1.636 0.014 1 1283 124 124 LYS HD3 H 1.636 0.014 1 1284 124 124 LYS HE2 H 2.872 0.013 1 1285 124 124 LYS HE3 H 2.872 0.013 1 1286 124 124 LYS C C 177.565 0.10 1 1287 124 124 LYS CA C 55.948 0.017 1 1288 124 124 LYS CB C 33.574 0.022 1 1289 124 124 LYS CG C 25.558 0.008 1 1290 124 124 LYS CD C 29.349 0.005 1 1291 124 124 LYS CE C 42.048 0.008 1 1292 124 124 LYS N N 121.364 0.043 1 1293 125 125 GLY H H 8.955 0.011 1 1294 125 125 GLY HA2 H 4.786 0.007 1 1295 125 125 GLY HA3 H 4.786 0.007 1 1296 125 125 GLY C C 174.407 0.10 1 1297 125 125 GLY CA C 46.947 0.015 1 1298 125 125 GLY N N 114.461 0.022 1 1299 126 126 ASN HA H 4.885 0.007 1 1300 126 126 ASN HB2 H 2.813 0.015 2 1301 126 126 ASN HB3 H 2.980 0.015 2 1302 126 126 ASN HD21 H 6.930 0.010 2 1303 126 126 ASN HD22 H 7.615 0.006 2 1304 126 126 ASN C C 175.316 0.10 1 1305 126 126 ASN CA C 52.492 0.005 1 1306 126 126 ASN CB C 38.161 0.010 1 1307 126 126 ASN CG C 177.917 0.10 1 1308 126 126 ASN ND2 N 112.713 0.025 1 1309 127 127 ALA H H 7.774 0.013 1 1310 127 127 ALA HA H 4.366 0.018 1 1311 127 127 ALA HB H 1.608 0.020 1 1312 127 127 ALA C C 177.772 0.10 1 1313 127 127 ALA CA C 52.926 0.021 1 1314 127 127 ALA CB C 19.959 0.013 1 1315 127 127 ALA N N 122.547 0.047 1 1316 128 128 SER H H 8.477 0.011 1 1317 128 128 SER HA H 4.530 0.016 1 1318 128 128 SER HB2 H 3.788 0.020 1 1319 128 128 SER HB3 H 3.788 0.020 1 1320 128 128 SER C C 173.780 0.10 1 1321 128 128 SER CA C 56.876 0.015 1 1322 128 128 SER CB C 64.406 0.015 1 1323 128 128 SER N N 116.416 0.047 1 1324 129 129 ILE H H 7.203 0.020 1 1325 129 129 ILE HA H 4.048 0.020 1 1326 129 129 ILE HB H 1.142 0.011 1 1327 129 129 ILE HG12 H 0.741 0.018 1 1328 129 129 ILE HG13 H 0.741 0.018 1 1329 129 129 ILE HG2 H 0.406 0.020 1 1330 129 129 ILE HD1 H 0.469 0.033 1 1331 129 129 ILE C C 174.686 0.10 1 1332 129 129 ILE CA C 58.598 0.014 1 1333 129 129 ILE CB C 39.381 0.031 1 1334 129 129 ILE CG1 C 26.943 0.027 1 1335 129 129 ILE CG2 C 18.389 0.025 1 1336 129 129 ILE CD1 C 13.402 0.069 1 1337 129 129 ILE N N 118.747 0.040 1 1338 130 130 ASN H H 8.569 0.016 1 1339 130 130 ASN HA H 4.759 0.016 1 1340 130 130 ASN HB2 H 2.892 0.022 2 1341 130 130 ASN HB3 H 2.741 0.018 2 1342 130 130 ASN HD21 H 7.034 0.012 2 1343 130 130 ASN HD22 H 7.652 0.008 2 1344 130 130 ASN C C 175.850 0.10 1 1345 130 130 ASN CA C 52.110 0.022 1 1346 130 130 ASN CB C 38.964 0.001 1 1347 130 130 ASN CG C 176.889 0.10 1 1348 130 130 ASN N N 124.144 0.046 1 1349 130 130 ASN ND2 N 113.076 0.033 1 1350 131 131 GLU H H 8.970 0.015 1 1351 131 131 GLU HA H 3.701 0.019 1 1352 131 131 GLU HB2 H 1.938 0.05 1 1353 131 131 GLU HB3 H 1.938 0.05 1 1354 131 131 GLU HG2 H 2.257 0.015 1 1355 131 131 GLU HG3 H 2.257 0.015 1 1356 131 131 GLU C C 178.523 0.10 1 1357 131 131 GLU CA C 59.748 0.009 1 1358 131 131 GLU CB C 29.509 0.015 1 1359 131 131 GLU CG C 36.513 0.012 1 1360 131 131 GLU N N 125.047 0.039 1 1361 132 132 GLU H H 8.482 0.013 1 1362 132 132 GLU HA H 4.000 0.009 1 1363 132 132 GLU HB2 H 2.035 0.020 1 1364 132 132 GLU HB3 H 2.035 0.020 1 1365 132 132 GLU HG2 H 2.322 0.013 1 1366 132 132 GLU HG3 H 2.322 0.013 1 1367 132 132 GLU C C 179.556 0.10 1 1368 132 132 GLU CA C 59.549 0.003 1 1369 132 132 GLU CB C 29.050 0.022 1 1370 132 132 GLU CG C 36.369 0.020 1 1371 132 132 GLU N N 118.948 0.028 1 1372 133 133 GLU H H 7.629 0.014 1 1373 133 133 GLU HA H 4.102 0.007 1 1374 133 133 GLU HB2 H 2.055 0.015 1 1375 133 133 GLU HB3 H 2.055 0.015 1 1376 133 133 GLU HG2 H 2.260 0.010 1 1377 133 133 GLU HG3 H 2.260 0.010 1 1378 133 133 GLU C C 179.748 0.10 1 1379 133 133 GLU CA C 58.867 0.015 1 1380 133 133 GLU CB C 29.376 0.015 1 1381 133 133 GLU CG C 36.564 0.021 1 1382 133 133 GLU N N 120.376 0.062 1 1383 134 134 ILE H H 7.312 0.016 1 1384 134 134 ILE HA H 3.564 0.027 1 1385 134 134 ILE HB H 1.652 0.012 1 1386 134 134 ILE HG12 H 0.714 0.031 1 1387 134 134 ILE HG13 H 0.714 0.031 1 1388 134 134 ILE HG2 H 0.225 0.022 1 1389 134 134 ILE HD1 H -0.085 0.025 1 1390 134 134 ILE C C 178.877 0.10 1 1391 134 134 ILE CA C 63.226 0.035 1 1392 134 134 ILE CB C 36.622 0.018 1 1393 134 134 ILE CG1 C 27.387 0.055 1 1394 134 134 ILE CG2 C 16.682 0.047 1 1395 134 134 ILE CD1 C 11.200 0.016 1 1396 134 134 ILE N N 121.115 0.035 1 1397 135 135 LYS H H 7.924 0.013 1 1398 135 135 LYS HA H 3.873 0.018 1 1399 135 135 LYS HB2 H 1.876 0.014 1 1400 135 135 LYS HB3 H 1.876 0.014 1 1401 135 135 LYS HG2 H 1.377 0.026 1 1402 135 135 LYS HG3 H 1.377 0.026 1 1403 135 135 LYS HD2 H 1.682 0.015 1 1404 135 135 LYS HD3 H 1.682 0.015 1 1405 135 135 LYS HE2 H 2.917 0.012 1 1406 135 135 LYS HE3 H 2.917 0.012 1 1407 135 135 LYS C C 178.632 0.10 1 1408 135 135 LYS CA C 59.919 0.001 1 1409 135 135 LYS CB C 32.460 0.002 1 1410 135 135 LYS CG C 24.999 0.001 1 1411 135 135 LYS CD C 29.376 0.002 1 1412 135 135 LYS CE C 41.925 0.010 1 1413 135 135 LYS N N 121.371 0.063 1 1414 136 136 ALA H H 7.925 0.013 1 1415 136 136 ALA HA H 4.197 0.021 1 1416 136 136 ALA HB H 1.492 0.013 1 1417 136 136 ALA C C 181.166 0.10 1 1418 136 136 ALA CA C 54.983 0.001 1 1419 136 136 ALA CB C 18.044 0.008 1 1420 136 136 ALA N N 121.328 0.097 1 1421 137 137 GLY H H 8.119 0.012 1 1422 137 137 GLY HA2 H 3.958 0.017 1 1423 137 137 GLY HA3 H 3.958 0.017 1 1424 137 137 GLY C C 177.070 0.10 1 1425 137 137 GLY CA C 47.338 0.047 1 1426 137 137 GLY N N 106.755 0.042 1 1427 138 138 LYS H H 8.174 0.010 1 1428 138 138 LYS HA H 4.207 0.018 1 1429 138 138 LYS HB2 H 1.983 0.016 1 1430 138 138 LYS HB3 H 1.983 0.016 1 1431 138 138 LYS HG2 H 1.532 0.010 1 1432 138 138 LYS HG3 H 1.532 0.010 1 1433 138 138 LYS HD2 H 1.639 0.013 1 1434 138 138 LYS HD3 H 1.639 0.013 1 1435 138 138 LYS HE2 H 2.896 0.015 1 1436 138 138 LYS HE3 H 2.896 0.015 1 1437 138 138 LYS C C 179.780 0.10 1 1438 138 138 LYS CA C 59.533 0.026 1 1439 138 138 LYS CB C 32.677 0.007 1 1440 138 138 LYS CG C 24.970 0.001 1 1441 138 138 LYS CD C 29.845 0.015 1 1442 138 138 LYS CE C 41.802 0.005 1 1443 138 138 LYS N N 124.683 0.056 1 1444 139 139 GLU H H 8.183 0.010 1 1445 139 139 GLU HA H 4.151 0.008 1 1446 139 139 GLU HB2 H 2.161 0.016 1 1447 139 139 GLU HB3 H 2.161 0.016 1 1448 139 139 GLU HG2 H 2.444 0.017 1 1449 139 139 GLU HG3 H 2.444 0.017 1 1450 139 139 GLU C C 180.035 0.10 1 1451 139 139 GLU CA C 59.255 0.003 1 1452 139 139 GLU CB C 29.414 0.004 1 1453 139 139 GLU CG C 36.280 0.023 1 1454 139 139 GLU N N 120.516 0.078 1 1455 140 140 LYS H H 8.179 0.011 1 1456 140 140 LYS HA H 4.144 0.014 1 1457 140 140 LYS HB2 H 1.964 0.010 1 1458 140 140 LYS HB3 H 1.964 0.010 1 1459 140 140 LYS HG2 H 1.520 0.016 1 1460 140 140 LYS HG3 H 1.520 0.016 1 1461 140 140 LYS HD2 H 1.658 0.014 1 1462 140 140 LYS HD3 H 1.658 0.014 1 1463 140 140 LYS HE2 H 2.818 0.012 1 1464 140 140 LYS HE3 H 2.818 0.012 1 1465 140 140 LYS C C 179.279 0.10 1 1466 140 140 LYS CA C 59.374 0.006 1 1467 140 140 LYS CB C 32.597 0.012 1 1468 140 140 LYS CG C 25.375 0.005 1 1469 140 140 LYS CD C 29.210 0.020 1 1470 140 140 LYS CE C 41.754 0.037 1 1471 140 140 LYS N N 121.585 0.038 1 1472 141 141 ALA H H 7.923 0.013 1 1473 141 141 ALA HA H 4.087 0.017 1 1474 141 141 ALA HB H 1.515 0.019 1 1475 141 141 ALA C C 180.054 0.10 1 1476 141 141 ALA CA C 55.152 0.009 1 1477 141 141 ALA CB C 17.916 0.033 1 1478 141 141 ALA N N 122.176 0.036 1 1479 142 142 ALA H H 8.184 0.011 1 1480 142 142 ALA HA H 4.240 0.020 1 1481 142 142 ALA HB H 1.566 0.015 1 1482 142 142 ALA C C 180.838 0.10 1 1483 142 142 ALA CA C 55.142 0.003 1 1484 142 142 ALA CB C 18.132 0.001 1 1485 142 142 ALA N N 121.561 0.106 1 1486 143 143 GLY H H 8.201 0.015 1 1487 143 143 GLY HA2 H 3.905 0.008 1 1488 143 143 GLY HA3 H 3.905 0.008 1 1489 143 143 GLY C C 176.851 0.10 1 1490 143 143 GLY CA C 46.960 0.008 1 1491 143 143 GLY N N 105.884 0.031 1 1492 144 144 LEU H H 7.850 0.019 1 1493 144 144 LEU HA H 4.017 0.020 1 1494 144 144 LEU HB2 H 1.791 0.020 2 1495 144 144 LEU HB3 H 1.365 0.027 2 1496 144 144 LEU HG H 1.370 0.021 1 1497 144 144 LEU HD1 H 0.623 0.020 2 1498 144 144 LEU HD2 H 0.625 0.015 2 1499 144 144 LEU C C 178.173 0.10 1 1500 144 144 LEU CA C 57.819 0.025 1 1501 144 144 LEU CB C 41.139 0.002 1 1502 144 144 LEU CG C 26.927 0.011 1 1503 144 144 LEU CD1 C 23.869 0.010 2 1504 144 144 LEU CD2 C 24.536 0.088 2 1505 144 144 LEU N N 124.777 0.079 1 1506 145 145 PHE H H 7.885 0.017 1 1507 145 145 PHE HA H 3.768 0.013 1 1508 145 145 PHE HB2 H 2.983 0.021 1 1509 145 145 PHE HB3 H 2.983 0.021 1 1510 145 145 PHE HD1 H 6.577 0.001 3 1511 145 145 PHE HD2 H 6.577 0.001 3 1512 145 145 PHE HE1 H 6.769 0.004 3 1513 145 145 PHE HE2 H 6.769 0.004 3 1514 145 145 PHE C C 177.465 0.10 1 1515 145 145 PHE CA C 62.040 0.007 1 1516 145 145 PHE CB C 38.151 0.039 1 1517 145 145 PHE CD1 C 131.212 0.015 1 1518 145 145 PHE CD2 C 131.212 0.015 1 1519 145 145 PHE CE1 C 130.343 0.015 1 1520 145 145 PHE CE2 C 130.343 0.015 1 1521 145 145 PHE N N 118.010 0.044 1 1522 146 146 LYS H H 8.097 0.014 1 1523 146 146 LYS HA H 3.893 0.014 1 1524 146 146 LYS HB2 H 1.927 0.024 1 1525 146 146 LYS HB3 H 1.927 0.024 1 1526 146 146 LYS HG2 H 1.735 0.019 1 1527 146 146 LYS HG3 H 1.735 0.019 1 1528 146 146 LYS HD2 H 1.635 0.020 1 1529 146 146 LYS HD3 H 1.635 0.020 1 1530 146 146 LYS HE2 H 3.002 0.015 1 1531 146 146 LYS HE3 H 3.002 0.015 1 1532 146 146 LYS C C 179.250 0.10 1 1533 146 146 LYS CA C 58.776 0.015 1 1534 146 146 LYS CB C 31.974 0.012 1 1535 146 146 LYS CG C 25.000 0.001 1 1536 146 146 LYS CD C 28.591 0.025 1 1537 146 146 LYS CE C 42.149 0.005 1 1538 146 146 LYS N N 117.655 0.022 1 1539 147 147 ALA H H 7.842 0.016 1 1540 147 147 ALA HA H 4.261 0.015 1 1541 147 147 ALA HB H 1.512 0.015 1 1542 147 147 ALA C C 180.999 0.10 1 1543 147 147 ALA CA C 54.998 0.030 1 1544 147 147 ALA CB C 17.876 0.005 1 1545 147 147 ALA N N 122.816 0.065 1 1546 148 148 VAL H H 8.108 0.015 1 1547 148 148 VAL HA H 3.497 0.016 1 1548 148 148 VAL HB H 2.020 0.014 1 1549 148 148 VAL HG1 H 0.881 0.016 2 1550 148 148 VAL HG2 H 0.777 0.017 2 1551 148 148 VAL C C 177.051 0.10 1 1552 148 148 VAL CA C 67.062 0.010 1 1553 148 148 VAL CB C 31.241 0.001 1 1554 148 148 VAL CG1 C 23.404 0.005 2 1555 148 148 VAL CG2 C 21.445 0.028 2 1556 148 148 VAL N N 120.694 0.05 1 1557 149 149 GLU H H 8.572 0.015 1 1558 149 149 GLU HA H 3.517 0.012 1 1559 149 149 GLU HB2 H 1.979 0.017 1 1560 149 149 GLU HB3 H 1.979 0.017 1 1561 149 149 GLU HG2 H 1.984 0.018 1 1562 149 149 GLU HG3 H 1.984 0.018 1 1563 149 149 GLU C C 177.433 0.10 1 1564 149 149 GLU CA C 60.494 0.003 1 1565 149 149 GLU CB C 30.538 0.007 1 1566 149 149 GLU CG C 37.621 0.009 1 1567 149 149 GLU N N 120.863 0.075 1 1568 150 150 ALA H H 8.121 0.011 1 1569 150 150 ALA HA H 4.016 0.016 1 1570 150 150 ALA HB H 1.558 0.012 1 1571 150 150 ALA C C 180.956 0.10 1 1572 150 150 ALA CA C 55.335 0.014 1 1573 150 150 ALA CB C 17.982 0.001 1 1574 150 150 ALA N N 118.724 0.041 1 1575 151 151 TYR H H 7.782 0.011 1 1576 151 151 TYR HA H 4.297 0.017 1 1577 151 151 TYR HB2 H 3.233 0.015 1 1578 151 151 TYR HB3 H 3.233 0.015 1 1579 151 151 TYR HD1 H 6.980 0.001 3 1580 151 151 TYR HD2 H 6.980 0.001 3 1581 151 151 TYR HE1 H 6.489 0.05 3 1582 151 151 TYR HE2 H 6.489 0.05 3 1583 151 151 TYR C C 178.692 0.10 1 1584 151 151 TYR CA C 62.271 0.007 1 1585 151 151 TYR CB C 38.612 0.010 1 1586 151 151 TYR CD1 C 133.248 0.015 1 1587 151 151 TYR CD2 C 133.248 0.015 1 1588 151 151 TYR CE1 C 117.611 0.015 1 1589 151 151 TYR CE2 C 117.611 0.015 1 1590 151 151 TYR N N 120.219 0.048 1 1591 152 152 LEU H H 8.570 0.019 1 1592 152 152 LEU HA H 4.014 0.015 1 1593 152 152 LEU HB2 H 1.335 0.019 2 1594 152 152 LEU HB3 H 2.028 0.017 2 1595 152 152 LEU HG H 0.831 0.027 1 1596 152 152 LEU HD1 H 1.019 0.020 1 1597 152 152 LEU HD2 H 1.019 0.020 1 1598 152 152 LEU C C 180.309 0.10 1 1599 152 152 LEU CA C 57.443 0.001 1 1600 152 152 LEU CB C 41.545 0.003 1 1601 152 152 LEU CG C 27.485 0.007 1 1602 152 152 LEU CD1 C 22.975 0.083 1 1603 152 152 LEU CD2 C 22.975 0.083 1 1604 152 152 LEU N N 120.901 0.052 1 1605 153 153 LEU H H 8.357 0.017 1 1606 153 153 LEU HA H 4.139 0.018 1 1607 153 153 LEU HB2 H 1.782 0.017 2 1608 153 153 LEU HB3 H 1.389 0.015 2 1609 153 153 LEU HG H 1.782 0.015 1 1610 153 153 LEU HD1 H 0.786 0.022 2 1611 153 153 LEU HD2 H 0.792 0.020 2 1612 153 153 LEU C C 178.652 0.10 1 1613 153 153 LEU CA C 57.171 0.009 1 1614 153 153 LEU CB C 41.964 0.019 1 1615 153 153 LEU CG C 26.260 0.002 1 1616 153 153 LEU CD1 C 22.407 0.040 2 1617 153 153 LEU CD2 C 25.471 0.067 2 1618 153 153 LEU N N 119.842 0.029 1 1619 154 154 ALA H H 7.453 0.009 1 1620 154 154 ALA HA H 4.130 0.014 1 1621 154 154 ALA HB H 1.229 0.021 1 1622 154 154 ALA C C 176.529 0.10 1 1623 154 154 ALA CA C 52.598 0.007 1 1624 154 154 ALA CB C 18.919 0.101 1 1625 154 154 ALA N N 119.417 0.053 1 1626 155 155 HIS H H 7.217 0.010 1 1627 155 155 HIS HA H 4.827 0.021 1 1628 155 155 HIS HB2 H 2.929 0.022 2 1629 155 155 HIS HB3 H 2.590 0.025 2 1630 155 155 HIS HD2 H 6.694 0.005 1 1631 155 155 HIS HE1 H 8.195 0.05 1 1632 155 155 HIS C C 172.730 0.10 1 1633 155 155 HIS CA C 53.224 0.003 1 1634 155 155 HIS CB C 27.932 0.005 1 1635 155 155 HIS CD2 C 121.477 0.015 1 1636 155 155 HIS CE1 C 136.277 0.015 1 1637 155 155 HIS N N 115.712 0.057 1 1638 155 155 HIS ND1 N 171.353 0.05 1 1639 155 155 HIS NE2 N 181.715 0.05 1 1640 156 156 PRO HA H 4.350 0.018 1 1641 156 156 PRO HB2 H 2.324 0.018 2 1642 156 156 PRO HB3 H 2.013 0.014 2 1643 156 156 PRO HG2 H 1.921 0.019 1 1644 156 156 PRO HG3 H 1.921 0.019 1 1645 156 156 PRO HD2 H 3.252 0.019 2 1646 156 156 PRO HD3 H 3.582 0.012 2 1647 156 156 PRO C C 175.908 0.10 1 1648 156 156 PRO CA C 64.661 0.034 1 1649 156 156 PRO CB C 32.097 0.007 1 1650 156 156 PRO CG C 26.926 0.011 1 1651 156 156 PRO CD C 50.409 0.001 1 1652 157 157 ASP H H 8.510 0.008 1 1653 157 157 ASP HA H 4.613 0.017 1 1654 157 157 ASP HB2 H 2.630 0.015 1 1655 157 157 ASP HB3 H 2.630 0.015 1 1656 157 157 ASP C C 176.754 0.10 1 1657 157 157 ASP CA C 53.898 0.019 1 1658 157 157 ASP CB C 40.579 0.030 1 1659 157 157 ASP N N 113.794 0.024 1 1660 158 158 ALA H H 7.839 0.006 1 1661 158 158 ALA HA H 4.191 0.016 1 1662 158 158 ALA HB H 1.484 0.013 1 1663 158 158 ALA C C 178.178 0.10 1 1664 158 158 ALA CA C 52.599 0.005 1 1665 158 158 ALA CB C 19.570 0.036 1 1666 158 158 ALA N N 124.627 0.088 1 1667 159 159 TYR H H 8.863 0.016 1 1668 159 159 TYR HA H 4.112 0.029 1 1669 159 159 TYR HB2 H 3.140 0.022 1 1670 159 159 TYR HB3 H 3.140 0.022 1 1671 159 159 TYR HD1 H 6.863 0.001 3 1672 159 159 TYR HD2 H 6.863 0.001 3 1673 159 159 TYR HE1 H 6.770 0.007 3 1674 159 159 TYR HE2 H 6.770 0.007 3 1675 159 159 TYR C C 173.893 0.10 1 1676 159 159 TYR CA C 59.930 0.002 1 1677 159 159 TYR CB C 34.955 0.009 1 1678 159 159 TYR CD1 C 133.517 0.015 1 1679 159 159 TYR CD2 C 133.517 0.015 1 1680 159 159 TYR CE1 C 117.921 0.015 1 1681 159 159 TYR CE2 C 117.921 0.015 1 1682 159 159 TYR N N 118.324 0.064 1 1683 160 160 CYS H H 7.453 0.010 1 1684 160 160 CYS HA H 4.316 0.014 1 1685 160 160 CYS HB2 H 2.893 0.015 1 1686 160 160 CYS HB3 H 2.893 0.015 1 1687 160 160 CYS C C 179.341 0.10 1 1688 160 160 CYS CA C 60.646 0.003 1 1689 160 160 CYS CB C 28.930 0.008 1 1690 160 160 CYS N N 120.291 0.059 1 stop_ save_