data_27967 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR resonance assignments of the hazelnut allergen isoform Cor a 1.0403 ; _BMRB_accession_number 27967 _BMRB_flat_file_name bmr27967.str _Entry_type original _Submission_date 2019-07-05 _Accession_date 2019-07-05 _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" 847 "13C chemical shifts" 666 "15N chemical shifts" 155 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' 27965 'Cor a 1.0401' 28016 'Cor a 1.0404' stop_ _Original_release_date 2019-07-05 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 1.0403' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Cor a 1.0403' $Cor_a_1.0403 stop_ _System_molecular_weight 17395.82 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Cor_a_1.0403 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cor_a_1.0403 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 160 _Mol_residue_sequence ; GVFCYEDEATSVIPPARLFK SFVLDADNLIPKVAPQHFTG AENLEGNGGPGTIKKITFAE GSEFKYMKHKVEEIDHANFK YCYSIIEGGPLGHTLEKISY EIKMAAAPHGGGSILKITSK YHTKGNASISEEEIKAGKEK AAGLFKAVEAYLLAHPDTYC ; 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 GLY 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 SER 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 SER 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 THR 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_1.0403 '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_1.0403 '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_1.0403 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_1.0403 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 1.0403' _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 3.751 0.010 1 2 1 1 GLY HA3 H 3.751 0.010 1 3 1 1 GLY C C 169.034 0.10 1 4 1 1 GLY CA C 43.348 0.004 1 5 2 2 VAL H H 8.045 0.005 1 6 2 2 VAL HA H 4.872 0.020 1 7 2 2 VAL HB H 1.604 0.019 1 8 2 2 VAL HG1 H 0.460 0.031 1 9 2 2 VAL HG2 H 0.460 0.031 1 10 2 2 VAL C C 174.518 0.10 1 11 2 2 VAL CA C 61.339 0.015 1 12 2 2 VAL CB C 33.519 0.015 1 13 2 2 VAL CG1 C 20.792 0.094 1 14 2 2 VAL CG2 C 20.792 0.094 1 15 2 2 VAL N N 120.375 0.032 1 16 3 3 PHE H H 8.796 0.014 1 17 3 3 PHE HA H 4.627 0.015 1 18 3 3 PHE HB2 H 3.220 0.023 2 19 3 3 PHE HB3 H 2.881 0.013 2 20 3 3 PHE HD1 H 7.238 0.012 3 21 3 3 PHE HD2 H 7.238 0.012 3 22 3 3 PHE HE1 H 7.384 0.023 3 23 3 3 PHE HE2 H 7.384 0.023 3 24 3 3 PHE C C 174.341 0.10 1 25 3 3 PHE CA C 56.798 0.036 1 26 3 3 PHE CB C 42.009 0.022 1 27 3 3 PHE CD1 C 132.496 0.031 1 28 3 3 PHE CD2 C 132.496 0.031 1 29 3 3 PHE CE1 C 131.317 0.015 1 30 3 3 PHE CE2 C 131.317 0.015 1 31 3 3 PHE N N 127.814 0.032 1 32 4 4 CYS H H 8.538 0.017 1 33 4 4 CYS HA H 5.432 0.020 1 34 4 4 CYS HB2 H 2.650 0.007 1 35 4 4 CYS HB3 H 2.650 0.007 1 36 4 4 CYS C C 173.257 0.10 1 37 4 4 CYS CA C 56.848 0.074 1 38 4 4 CYS CB C 29.512 0.053 1 39 4 4 CYS N N 123.109 0.055 1 40 5 5 TYR H H 9.189 0.012 1 41 5 5 TYR HA H 4.760 0.016 1 42 5 5 TYR HB2 H 3.171 0.012 2 43 5 5 TYR HB3 H 2.891 0.009 2 44 5 5 TYR HD1 H 7.136 0.017 3 45 5 5 TYR HD2 H 7.136 0.017 3 46 5 5 TYR HE1 H 6.596 0.023 3 47 5 5 TYR HE2 H 6.596 0.023 3 48 5 5 TYR C C 173.912 0.10 1 49 5 5 TYR CA C 57.384 0.015 1 50 5 5 TYR CB C 41.995 0.059 1 51 5 5 TYR CD1 C 133.354 0.055 1 52 5 5 TYR CD2 C 133.354 0.055 1 53 5 5 TYR CE1 C 118.230 0.015 1 54 5 5 TYR CE2 C 118.230 0.015 1 55 5 5 TYR N N 124.853 0.045 1 56 6 6 GLU H H 8.647 0.019 1 57 6 6 GLU HA H 5.302 0.021 1 58 6 6 GLU HB2 H 1.918 0.020 1 59 6 6 GLU HB3 H 1.918 0.020 1 60 6 6 GLU HG2 H 2.171 0.019 1 61 6 6 GLU HG3 H 2.171 0.019 1 62 6 6 GLU C C 174.886 0.10 1 63 6 6 GLU CA C 54.988 0.015 1 64 6 6 GLU CB C 33.300 0.015 1 65 6 6 GLU CG C 36.377 0.015 1 66 6 6 GLU N N 121.606 0.029 1 67 7 7 ASP H H 8.907 0.016 1 68 7 7 ASP HA H 5.145 0.013 1 69 7 7 ASP HB2 H 2.595 0.014 1 70 7 7 ASP HB3 H 2.595 0.014 1 71 7 7 ASP C C 174.497 0.10 1 72 7 7 ASP CA C 53.339 0.070 1 73 7 7 ASP CB C 45.687 0.038 1 74 7 7 ASP N N 122.885 0.045 1 75 8 8 GLU H H 8.544 0.011 1 76 8 8 GLU HA H 5.452 0.016 1 77 8 8 GLU HB2 H 1.983 0.017 1 78 8 8 GLU HB3 H 1.983 0.017 1 79 8 8 GLU HG2 H 2.137 0.020 1 80 8 8 GLU HG3 H 2.137 0.020 1 81 8 8 GLU C C 174.891 0.10 1 82 8 8 GLU CA C 54.576 0.008 1 83 8 8 GLU CB C 33.852 0.015 1 84 8 8 GLU CG C 37.112 0.039 1 85 8 8 GLU N N 121.751 0.027 1 86 9 9 ALA H H 8.982 0.020 1 87 9 9 ALA HA H 4.777 0.016 1 88 9 9 ALA HB H 1.160 0.020 1 89 9 9 ALA C C 175.487 0.10 1 90 9 9 ALA CA C 50.738 0.015 1 91 9 9 ALA CB C 22.586 0.043 1 92 9 9 ALA N N 126.120 0.037 1 93 10 10 THR H H 8.334 0.004 1 94 10 10 THR HA H 5.018 0.022 1 95 10 10 THR HB H 4.268 0.008 1 96 10 10 THR HG2 H 1.176 0.017 1 97 10 10 THR C C 173.379 0.10 1 98 10 10 THR CA C 59.977 0.072 1 99 10 10 THR CB C 71.350 0.016 1 100 10 10 THR CG2 C 21.763 0.005 1 101 10 10 THR N N 110.653 0.041 1 102 11 11 SER H H 8.326 0.017 1 103 11 11 SER HA H 5.042 0.025 1 104 11 11 SER HB2 H 3.786 0.014 2 105 11 11 SER HB3 H 3.375 0.018 2 106 11 11 SER C C 175.370 0.10 1 107 11 11 SER CA C 56.023 0.015 1 108 11 11 SER CB C 65.881 0.053 1 109 11 11 SER N N 112.916 0.046 1 110 12 12 VAL H H 8.283 0.009 1 111 12 12 VAL HA H 4.348 0.014 1 112 12 12 VAL HB H 2.386 0.008 1 113 12 12 VAL HG1 H 1.013 0.016 2 114 12 12 VAL HG2 H 0.929 0.018 2 115 12 12 VAL C C 175.908 0.10 1 116 12 12 VAL CA C 62.707 0.015 1 117 12 12 VAL CB C 31.518 0.002 1 118 12 12 VAL CG1 C 21.230 0.048 2 119 12 12 VAL CG2 C 18.839 0.013 2 120 12 12 VAL N N 120.956 0.036 1 121 13 13 ILE H H 8.518 0.010 1 122 13 13 ILE HA H 4.347 0.015 1 123 13 13 ILE HB H 2.012 0.015 1 124 13 13 ILE HG12 H 1.405 0.028 1 125 13 13 ILE HG13 H 1.405 0.028 1 126 13 13 ILE HG2 H 1.145 0.013 1 127 13 13 ILE HD1 H 0.771 0.012 1 128 13 13 ILE C C 173.719 0.10 1 129 13 13 ILE CA C 57.014 0.015 1 130 13 13 ILE CB C 37.235 0.061 1 131 13 13 ILE CG2 C 16.943 0.040 1 132 13 13 ILE CD1 C 11.085 0.032 1 133 13 13 ILE N N 125.292 0.033 1 134 15 15 PRO HA H 3.895 0.020 1 135 15 15 PRO HB2 H 1.004 0.020 2 136 15 15 PRO HB3 H 1.472 0.025 2 137 15 15 PRO HG2 H 1.802 0.019 1 138 15 15 PRO HG3 H 1.802 0.019 1 139 15 15 PRO HD2 H 3.609 0.008 1 140 15 15 PRO HD3 H 3.609 0.008 1 141 15 15 PRO C C 177.508 0.10 1 142 15 15 PRO CA C 65.686 0.033 1 143 15 15 PRO CB C 30.728 0.037 1 144 15 15 PRO CG C 27.056 0.015 1 145 15 15 PRO CD C 50.086 0.061 1 146 16 16 ALA H H 8.241 0.013 1 147 16 16 ALA HA H 3.853 0.012 1 148 16 16 ALA HB H 1.513 0.015 1 149 16 16 ALA C C 180.070 0.10 1 150 16 16 ALA CA C 55.740 0.019 1 151 16 16 ALA CB C 18.171 0.077 1 152 16 16 ALA N N 117.818 0.063 1 153 17 17 ARG H H 6.775 0.007 1 154 17 17 ARG HA H 4.225 0.009 1 155 17 17 ARG HB2 H 2.065 0.024 1 156 17 17 ARG HB3 H 2.065 0.024 1 157 17 17 ARG HG2 H 1.832 0.017 1 158 17 17 ARG HG3 H 1.832 0.017 1 159 17 17 ARG HD2 H 3.254 0.012 1 160 17 17 ARG HD3 H 3.254 0.012 1 161 17 17 ARG HE H 7.075 0.011 1 162 17 17 ARG C C 178.966 0.10 1 163 17 17 ARG CA C 58.954 0.015 1 164 17 17 ARG CB C 30.205 0.015 1 165 17 17 ARG CG C 29.150 0.015 1 166 17 17 ARG CD C 44.235 0.050 1 167 17 17 ARG N N 116.043 0.046 1 168 17 17 ARG NE N 85.965 0.10 1 169 18 18 LEU H H 7.646 0.020 1 170 18 18 LEU HA H 3.850 0.021 1 171 18 18 LEU HB2 H 1.577 0.022 1 172 18 18 LEU HB3 H 1.577 0.022 1 173 18 18 LEU HG H 1.539 0.020 1 174 18 18 LEU HD1 H 0.813 0.017 1 175 18 18 LEU HD2 H 0.813 0.017 1 176 18 18 LEU C C 177.947 0.10 1 177 18 18 LEU CA C 57.039 0.015 1 178 18 18 LEU CB C 42.635 0.006 1 179 18 18 LEU CG C 26.811 0.076 1 180 18 18 LEU CD1 C 24.018 0.029 1 181 18 18 LEU CD2 C 24.018 0.029 1 182 18 18 LEU N N 121.031 0.069 1 183 19 19 PHE H H 9.131 0.013 1 184 19 19 PHE HA H 3.879 0.024 1 185 19 19 PHE HB2 H 3.283 0.013 2 186 19 19 PHE HB3 H 2.948 0.013 2 187 19 19 PHE HD1 H 7.250 0.024 3 188 19 19 PHE HD2 H 7.250 0.024 3 189 19 19 PHE HE1 H 6.882 0.004 3 190 19 19 PHE HE2 H 6.882 0.004 3 191 19 19 PHE C C 178.006 0.10 1 192 19 19 PHE CA C 62.905 0.090 1 193 19 19 PHE CB C 40.052 0.045 1 194 19 19 PHE CD1 C 132.107 0.019 1 195 19 19 PHE CD2 C 132.107 0.019 1 196 19 19 PHE CE1 C 132.716 0.015 1 197 19 19 PHE CE2 C 132.716 0.015 1 198 19 19 PHE N N 119.965 0.039 1 199 20 20 LYS H H 7.900 0.012 1 200 20 20 LYS HA H 3.841 0.013 1 201 20 20 LYS HB2 H 2.020 0.019 1 202 20 20 LYS HB3 H 2.020 0.019 1 203 20 20 LYS HG2 H 1.769 0.011 1 204 20 20 LYS HG3 H 1.769 0.011 1 205 20 20 LYS HD2 H 1.779 0.013 1 206 20 20 LYS HD3 H 1.779 0.013 1 207 20 20 LYS HE2 H 3.006 0.013 1 208 20 20 LYS HE3 H 3.006 0.013 1 209 20 20 LYS C C 175.015 0.10 1 210 20 20 LYS CA C 59.505 0.015 1 211 20 20 LYS CB C 33.642 0.015 1 212 20 20 LYS CG C 26.091 0.015 1 213 20 20 LYS CD C 29.770 0.015 1 214 20 20 LYS CE C 42.026 0.019 1 215 20 20 LYS N N 116.176 0.015 1 216 21 21 SER H H 7.008 0.009 1 217 21 21 SER HB2 H 3.403 0.013 1 218 21 21 SER HB3 H 3.403 0.013 1 219 21 21 SER C C 173.329 0.10 1 220 21 21 SER CA C 57.859 0.015 1 221 21 21 SER CB C 62.421 0.015 1 222 21 21 SER N N 110.378 0.084 1 223 22 22 PHE H H 8.319 0.009 1 224 22 22 PHE HB2 H 2.904 0.017 1 225 22 22 PHE HB3 H 2.904 0.017 1 226 22 22 PHE HD1 H 6.852 0.021 3 227 22 22 PHE HD2 H 6.852 0.021 3 228 22 22 PHE C C 173.274 0.10 1 229 22 22 PHE CA C 59.451 0.015 1 230 22 22 PHE CB C 40.336 0.015 1 231 22 22 PHE CD1 C 131.124 0.015 1 232 22 22 PHE CD2 C 131.124 0.015 1 233 22 22 PHE N N 120.039 0.051 1 234 23 23 VAL H H 6.571 0.015 1 235 23 23 VAL HA H 3.388 0.019 1 236 23 23 VAL HB H 1.401 0.016 1 237 23 23 VAL HG1 H 0.508 0.017 2 238 23 23 VAL HG2 H -0.375 0.024 2 239 23 23 VAL C C 178.353 0.10 1 240 23 23 VAL CA C 63.478 0.078 1 241 23 23 VAL CB C 30.408 0.050 1 242 23 23 VAL CG1 C 21.387 0.034 2 243 23 23 VAL CG2 C 19.762 0.045 2 244 23 23 VAL N N 109.611 0.078 1 245 24 24 LEU H H 7.602 0.017 1 246 24 24 LEU HA H 3.790 0.022 1 247 24 24 LEU HB2 H 2.005 0.016 2 248 24 24 LEU HB3 H 1.476 0.026 2 249 24 24 LEU HG H 1.075 0.017 1 250 24 24 LEU HD1 H 0.698 0.019 1 251 24 24 LEU HD2 H 0.698 0.019 1 252 24 24 LEU C C 177.849 0.10 1 253 24 24 LEU CA C 57.278 0.032 1 254 24 24 LEU CB C 40.405 0.038 1 255 24 24 LEU CG C 26.076 0.025 1 256 24 24 LEU CD1 C 21.806 0.002 1 257 24 24 LEU CD2 C 21.806 0.002 1 258 24 24 LEU N N 114.627 0.040 1 259 25 25 ASP H H 7.155 0.009 1 260 25 25 ASP HA H 5.503 0.021 1 261 25 25 ASP HB2 H 2.874 0.017 2 262 25 25 ASP HB3 H 2.669 0.026 2 263 25 25 ASP C C 177.037 0.10 1 264 25 25 ASP CA C 52.558 0.067 1 265 25 25 ASP CB C 43.400 0.080 1 266 25 25 ASP N N 117.813 0.048 1 267 26 26 ALA H H 6.543 0.005 1 268 26 26 ALA HA H 3.495 0.023 1 269 26 26 ALA HB H 1.233 0.017 1 270 26 26 ALA C C 178.331 0.10 1 271 26 26 ALA CA C 56.341 0.045 1 272 26 26 ALA CB C 19.040 0.033 1 273 26 26 ALA N N 123.094 0.047 1 274 27 27 ASP H H 8.128 0.012 1 275 27 27 ASP HA H 3.998 0.012 1 276 27 27 ASP HB2 H 2.433 0.010 1 277 27 27 ASP HB3 H 2.433 0.010 1 278 27 27 ASP C C 176.346 0.10 1 279 27 27 ASP CA C 56.840 0.015 1 280 27 27 ASP CB C 40.027 0.015 1 281 27 27 ASP N N 113.464 0.026 1 282 28 28 ASN H H 7.136 0.017 1 283 28 28 ASN HA H 4.683 0.020 1 284 28 28 ASN HB2 H 2.663 0.018 1 285 28 28 ASN HB3 H 2.663 0.018 1 286 28 28 ASN HD21 H 6.984 0.001 2 287 28 28 ASN HD22 H 8.409 0.016 2 288 28 28 ASN C C 176.680 0.10 1 289 28 28 ASN CA C 53.730 0.015 1 290 28 28 ASN CB C 40.275 0.015 1 291 28 28 ASN CG C 176.488 0.10 1 292 28 28 ASN N N 111.758 0.072 1 293 28 28 ASN ND2 N 116.644 0.028 1 294 29 29 LEU H H 8.437 0.014 1 295 29 29 LEU HA H 3.978 0.009 1 296 29 29 LEU HB2 H 1.268 0.014 1 297 29 29 LEU HB3 H 1.268 0.014 1 298 29 29 LEU HG H 1.267 0.012 1 299 29 29 LEU HD1 H 0.486 0.023 1 300 29 29 LEU HD2 H 0.486 0.023 1 301 29 29 LEU C C 178.119 0.10 1 302 29 29 LEU CA C 57.204 0.015 1 303 29 29 LEU CB C 43.099 0.063 1 304 29 29 LEU CG C 26.559 0.044 1 305 29 29 LEU CD1 C 22.537 0.028 1 306 29 29 LEU CD2 C 22.537 0.028 1 307 29 29 LEU N N 120.877 0.026 1 308 30 30 ILE H H 8.272 0.016 1 309 30 30 ILE HA H 3.458 0.015 1 310 30 30 ILE HB H 2.653 0.012 1 311 30 30 ILE HG12 H 1.028 0.018 2 312 30 30 ILE HG13 H 1.271 0.003 2 313 30 30 ILE HG2 H 0.614 0.016 1 314 30 30 ILE HD1 H 0.598 0.016 1 315 30 30 ILE C C 175.026 0.10 1 316 30 30 ILE CA C 66.362 0.015 1 317 30 30 ILE CB C 33.276 0.015 1 318 30 30 ILE CD1 C 11.955 0.015 1 319 30 30 ILE N N 117.993 0.038 1 320 31 31 PRO HA H 4.269 0.025 1 321 31 31 PRO HB2 H 2.316 0.027 2 322 31 31 PRO HB3 H 2.011 0.014 2 323 31 31 PRO HG2 H 1.513 0.026 1 324 31 31 PRO HG3 H 1.513 0.026 1 325 31 31 PRO C C 177.307 0.10 1 326 31 31 PRO CA C 65.473 0.033 1 327 31 31 PRO CB C 31.558 0.015 1 328 31 31 PRO CG C 28.281 0.015 1 329 31 31 PRO CD C 50.161 0.015 1 330 32 32 LYS H H 6.707 0.007 1 331 32 32 LYS HA H 4.137 0.012 1 332 32 32 LYS HB2 H 1.782 0.010 1 333 32 32 LYS HB3 H 1.782 0.010 1 334 32 32 LYS HG2 H 1.526 0.014 2 335 32 32 LYS HG3 H 1.281 0.018 2 336 32 32 LYS HD2 H 1.600 0.005 1 337 32 32 LYS HD3 H 1.600 0.005 1 338 32 32 LYS HE2 H 2.928 0.019 1 339 32 32 LYS HE3 H 2.928 0.019 1 340 32 32 LYS C C 178.143 0.10 1 341 32 32 LYS CA C 58.013 0.054 1 342 32 32 LYS CB C 33.215 0.021 1 343 32 32 LYS CG C 24.912 0.015 1 344 32 32 LYS CD C 29.258 0.015 1 345 32 32 LYS CE C 41.869 0.012 1 346 32 32 LYS N N 111.871 0.059 1 347 33 33 VAL H H 7.636 0.009 1 348 33 33 VAL HA H 4.237 0.014 1 349 33 33 VAL HB H 2.009 0.008 1 350 33 33 VAL HG1 H 0.625 0.020 1 351 33 33 VAL HG2 H 0.625 0.020 1 352 33 33 VAL C C 175.777 0.10 1 353 33 33 VAL CA C 61.666 0.029 1 354 33 33 VAL CB C 33.298 0.015 1 355 33 33 VAL CG1 C 20.047 0.018 2 356 33 33 VAL CG2 C 22.083 0.060 2 357 33 33 VAL N N 112.409 0.058 1 358 34 34 ALA H H 9.080 0.022 1 359 34 34 ALA HA H 4.916 0.010 1 360 34 34 ALA HB H 1.167 0.015 1 361 34 34 ALA C C 173.274 0.10 1 362 34 34 ALA CA C 50.580 0.015 1 363 34 34 ALA CB C 19.341 0.052 1 364 34 34 ALA N N 125.281 0.062 1 365 35 35 PRO HA H 4.571 0.010 1 366 35 35 PRO HB2 H 2.483 0.009 1 367 35 35 PRO HB3 H 2.483 0.009 1 368 35 35 PRO HG2 H 1.958 0.015 1 369 35 35 PRO HG3 H 1.958 0.015 1 370 35 35 PRO HD2 H 3.233 0.020 1 371 35 35 PRO HD3 H 3.233 0.020 1 372 35 35 PRO C C 177.252 0.10 1 373 35 35 PRO CA C 64.029 0.015 1 374 35 35 PRO CB C 31.305 0.015 1 375 35 35 PRO CG C 27.176 0.059 1 376 35 35 PRO CD C 50.437 0.015 1 377 36 36 GLN H H 8.970 0.009 1 378 36 36 GLN HA H 4.143 0.009 1 379 36 36 GLN HB2 H 2.005 0.018 1 380 36 36 GLN HB3 H 2.005 0.018 1 381 36 36 GLN HG2 H 2.389 0.017 1 382 36 36 GLN HG3 H 2.389 0.017 1 383 36 36 GLN HE21 H 7.493 0.007 2 384 36 36 GLN HE22 H 7.116 0.009 2 385 36 36 GLN C C 176.735 0.10 1 386 36 36 GLN CA C 57.979 0.015 1 387 36 36 GLN CB C 26.749 0.015 1 388 36 36 GLN CG C 32.963 0.061 1 389 36 36 GLN CD C 181.243 0.10 1 390 36 36 GLN N N 118.105 0.032 1 391 36 36 GLN NE2 N 111.700 0.054 1 392 37 37 HIS H H 8.298 0.009 1 393 37 37 HIS HA H 4.525 0.006 1 394 37 37 HIS HB2 H 2.894 0.004 1 395 37 37 HIS HB3 H 2.894 0.004 1 396 37 37 HIS HD2 H 6.774 0.019 1 397 37 37 HIS C C 175.854 0.10 1 398 37 37 HIS CA C 58.816 0.067 1 399 37 37 HIS CB C 31.415 0.034 1 400 37 37 HIS CD2 C 118.960 0.015 1 401 37 37 HIS N N 122.057 0.113 1 402 38 38 PHE H H 7.076 0.023 1 403 38 38 PHE CA C 58.242 0.015 1 404 38 38 PHE CB C 40.930 0.015 1 405 38 38 PHE N N 112.796 0.005 1 406 39 39 THR HA H 4.544 0.014 1 407 39 39 THR HB H 4.270 0.003 1 408 39 39 THR HG2 H 1.262 0.009 1 409 39 39 THR C C 175.999 0.10 1 410 39 39 THR CA C 62.418 0.015 1 411 39 39 THR CB C 69.621 0.015 1 412 39 39 THR CG2 C 22.791 0.041 1 413 40 40 GLY H H 7.743 0.024 1 414 40 40 GLY HA2 H 4.263 0.012 2 415 40 40 GLY HA3 H 4.002 0.015 2 416 40 40 GLY C C 170.054 0.10 1 417 40 40 GLY CA C 45.732 0.033 1 418 40 40 GLY N N 109.003 0.005 1 419 41 41 ALA H H 8.450 0.019 1 420 41 41 ALA HA H 5.157 0.016 1 421 41 41 ALA HB H 1.016 0.014 1 422 41 41 ALA C C 175.509 0.10 1 423 41 41 ALA CA C 50.992 0.028 1 424 41 41 ALA CB C 23.269 0.025 1 425 41 41 ALA N N 122.924 0.042 1 426 42 42 GLU H H 8.346 0.016 1 427 42 42 GLU HA H 4.567 0.013 1 428 42 42 GLU HB2 H 1.985 0.017 1 429 42 42 GLU HB3 H 1.985 0.017 1 430 42 42 GLU HG2 H 2.018 0.012 1 431 42 42 GLU HG3 H 2.018 0.012 1 432 42 42 GLU C C 174.868 0.10 1 433 42 42 GLU CA C 54.269 0.015 1 434 42 42 GLU CB C 33.918 0.015 1 435 42 42 GLU CG C 35.797 0.021 1 436 42 42 GLU N N 119.482 0.025 1 437 43 43 ASN H H 9.121 0.009 1 438 43 43 ASN HA H 4.799 0.023 1 439 43 43 ASN HB2 H 2.758 0.015 2 440 43 43 ASN HB3 H 2.428 0.019 2 441 43 43 ASN HD21 H 6.761 0.004 2 442 43 43 ASN HD22 H 7.354 0.014 2 443 43 43 ASN C C 175.140 0.10 1 444 43 43 ASN CA C 53.530 0.015 1 445 43 43 ASN CB C 37.329 0.046 1 446 43 43 ASN CG C 175.065 0.10 1 447 43 43 ASN N N 123.830 0.037 1 448 43 43 ASN ND2 N 110.132 0.026 1 449 44 44 LEU H H 9.311 0.013 1 450 44 44 LEU HA H 4.349 0.010 1 451 44 44 LEU HB2 H 1.625 0.013 1 452 44 44 LEU HB3 H 1.625 0.013 1 453 44 44 LEU HG H 1.402 0.014 1 454 44 44 LEU HD1 H 0.783 0.023 1 455 44 44 LEU HD2 H 0.783 0.023 1 456 44 44 LEU C C 177.517 0.10 1 457 44 44 LEU CA C 56.107 0.015 1 458 44 44 LEU CB C 42.680 0.015 1 459 44 44 LEU CG C 25.712 0.015 1 460 44 44 LEU CD1 C 22.382 0.040 1 461 44 44 LEU CD2 C 22.382 0.040 1 462 44 44 LEU N N 127.067 0.111 1 463 45 45 GLU H H 7.692 0.008 1 464 45 45 GLU HA H 4.538 0.020 1 465 45 45 GLU HB2 H 2.132 0.007 1 466 45 45 GLU HB3 H 2.132 0.007 1 467 45 45 GLU HG2 H 2.145 0.016 1 468 45 45 GLU HG3 H 2.145 0.016 1 469 45 45 GLU C C 175.534 0.10 1 470 45 45 GLU CA C 55.725 0.019 1 471 45 45 GLU CB C 33.192 0.015 1 472 45 45 GLU CG C 36.062 0.015 1 473 45 45 GLU N N 116.392 0.041 1 474 46 46 GLY H H 8.493 0.012 1 475 46 46 GLY HA2 H 3.736 0.014 1 476 46 46 GLY HA3 H 3.736 0.014 1 477 46 46 GLY C C 173.568 0.10 1 478 46 46 GLY CA C 44.576 0.015 1 479 46 46 GLY N N 110.012 0.033 1 480 47 47 ASN H H 8.302 0.008 1 481 47 47 ASN HA H 4.961 0.021 1 482 47 47 ASN HB2 H 2.987 0.013 2 483 47 47 ASN HB3 H 2.802 0.009 2 484 47 47 ASN HD21 H 6.807 0.001 2 485 47 47 ASN HD22 H 7.565 0.004 2 486 47 47 ASN C C 176.018 0.10 1 487 47 47 ASN CA C 52.364 0.015 1 488 47 47 ASN CB C 39.561 0.015 1 489 47 47 ASN CG C 177.789 0.10 1 490 47 47 ASN N N 114.280 0.048 1 491 47 47 ASN ND2 N 111.417 0.023 1 492 48 48 GLY H H 8.777 0.018 1 493 48 48 GLY HA2 H 3.422 0.026 2 494 48 48 GLY HA3 H 3.407 0.017 2 495 48 48 GLY C C 174.785 0.10 1 496 48 48 GLY CA C 45.233 0.032 1 497 48 48 GLY N N 110.221 0.061 1 498 49 49 GLY H H 8.072 0.013 1 499 49 49 GLY HA2 H 4.455 0.029 1 500 49 49 GLY HA3 H 4.455 0.029 1 501 49 49 GLY C C 172.243 0.10 1 502 49 49 GLY CA C 44.129 0.015 1 503 49 49 GLY N N 106.083 0.078 1 504 50 50 PRO HB2 H 2.258 0.023 2 505 50 50 PRO HB3 H 2.444 0.017 2 506 50 50 PRO HG2 H 1.991 0.012 2 507 50 50 PRO HG3 H 1.808 0.017 2 508 50 50 PRO HD2 H 3.786 0.011 1 509 50 50 PRO HD3 H 3.786 0.011 1 510 50 50 PRO C C 176.451 0.10 1 511 50 50 PRO CA C 64.719 0.015 1 512 50 50 PRO CB C 31.372 0.015 1 513 50 50 PRO CG C 28.966 0.015 1 514 50 50 PRO CD C 49.902 0.015 1 515 51 51 GLY H H 9.175 0.006 1 516 51 51 GLY HA2 H 3.501 0.018 2 517 51 51 GLY HA3 H 4.530 0.012 2 518 51 51 GLY C C 174.232 0.10 1 519 51 51 GLY CA C 44.706 0.031 1 520 51 51 GLY N N 114.558 0.073 1 521 52 52 THR H H 7.995 0.007 1 522 52 52 THR HA H 4.559 0.017 1 523 52 52 THR HB H 3.933 0.011 1 524 52 52 THR HG2 H 1.131 0.016 1 525 52 52 THR C C 173.385 0.10 1 526 52 52 THR CA C 64.354 0.027 1 527 52 52 THR CB C 69.697 0.015 1 528 52 52 THR CG2 C 20.122 0.048 1 529 52 52 THR N N 119.165 0.027 1 530 53 53 ILE H H 8.438 0.015 1 531 53 53 ILE HA H 5.165 0.018 1 532 53 53 ILE HB H 1.853 0.013 1 533 53 53 ILE HG12 H 1.808 0.022 1 534 53 53 ILE HG13 H 1.808 0.022 1 535 53 53 ILE HG2 H 0.895 0.014 1 536 53 53 ILE HD1 H 0.813 0.020 1 537 53 53 ILE C C 175.237 0.10 1 538 53 53 ILE CA C 59.130 0.020 1 539 53 53 ILE CB C 39.107 0.024 1 540 53 53 ILE CG1 C 27.224 0.015 1 541 53 53 ILE CG2 C 17.648 0.031 1 542 53 53 ILE CD1 C 11.622 0.035 1 543 53 53 ILE N N 125.964 0.046 1 544 54 54 LYS H H 9.516 0.009 1 545 54 54 LYS HA H 5.244 0.018 1 546 54 54 LYS HB2 H 1.461 0.018 1 547 54 54 LYS HB3 H 1.461 0.018 1 548 54 54 LYS HG2 H 1.159 0.018 1 549 54 54 LYS HG3 H 1.159 0.018 1 550 54 54 LYS HD2 H 1.485 0.022 1 551 54 54 LYS HD3 H 1.485 0.022 1 552 54 54 LYS HE2 H 2.737 0.019 1 553 54 54 LYS HE3 H 2.737 0.019 1 554 54 54 LYS C C 175.200 0.10 1 555 54 54 LYS CA C 54.119 0.017 1 556 54 54 LYS CB C 36.571 0.015 1 557 54 54 LYS CG C 24.729 0.015 1 558 54 54 LYS CD C 29.669 0.015 1 559 54 54 LYS CE C 41.282 0.015 1 560 54 54 LYS N N 126.889 0.041 1 561 55 55 LYS H H 9.311 0.007 1 562 55 55 LYS HA H 4.838 0.026 1 563 55 55 LYS HB2 H 1.819 0.020 1 564 55 55 LYS HB3 H 1.819 0.020 1 565 55 55 LYS HG2 H 1.155 0.013 1 566 55 55 LYS HG3 H 1.155 0.013 1 567 55 55 LYS HD2 H 1.407 0.008 1 568 55 55 LYS HD3 H 1.407 0.008 1 569 55 55 LYS C C 174.916 0.10 1 570 55 55 LYS CA C 54.899 0.015 1 571 55 55 LYS CB C 35.258 0.015 1 572 55 55 LYS CG C 25.451 0.035 1 573 55 55 LYS CD C 29.765 0.035 1 574 55 55 LYS CE C 41.558 0.015 1 575 55 55 LYS N N 123.755 0.028 1 576 56 56 ILE H H 9.325 0.009 1 577 56 56 ILE HA H 4.613 0.027 1 578 56 56 ILE HB H 1.472 0.016 1 579 56 56 ILE HG2 H 0.794 0.010 1 580 56 56 ILE HD1 H -0.081 0.009 1 581 56 56 ILE CA C 58.774 0.015 1 582 56 56 ILE CB C 38.449 0.015 1 583 56 56 ILE CG2 C 17.590 0.034 1 584 56 56 ILE CD1 C 11.020 0.015 1 585 56 56 ILE N N 132.551 0.040 1 586 58 58 PHE C C 172.730 0.10 1 587 59 59 ALA H H 8.721 0.015 1 588 59 59 ALA HB H 1.175 0.015 1 589 59 59 ALA C C 177.670 0.10 1 590 59 59 ALA CA C 51.517 0.015 1 591 59 59 ALA CB C 20.323 0.025 1 592 59 59 ALA N N 122.987 0.010 1 593 60 60 GLU H H 8.420 0.009 1 594 60 60 GLU HA H 4.296 0.000 1 595 60 60 GLU HB2 H 1.843 0.017 1 596 60 60 GLU HB3 H 1.843 0.017 1 597 60 60 GLU C C 176.536 0.10 1 598 60 60 GLU CA C 51.079 0.015 1 599 60 60 GLU N N 123.270 0.025 1 600 63 63 GLU C C 174.573 0.10 1 601 64 64 PHE H H 7.862 0.008 1 602 64 64 PHE HA H 5.904 0.013 1 603 64 64 PHE HB2 H 2.795 0.014 2 604 64 64 PHE HB3 H 3.013 0.016 2 605 64 64 PHE HD1 H 7.089 0.001 3 606 64 64 PHE HD2 H 7.089 0.001 3 607 64 64 PHE C C 175.227 0.10 1 608 64 64 PHE CA C 56.144 0.051 1 609 64 64 PHE CB C 41.695 0.015 1 610 64 64 PHE CD1 C 130.754 0.015 1 611 64 64 PHE CD2 C 130.754 0.015 1 612 64 64 PHE N N 113.431 0.075 1 613 66 66 TYR HD1 H 6.904 0.002 3 614 66 66 TYR HD2 H 6.904 0.002 3 615 66 66 TYR HE1 H 6.753 0.05 3 616 66 66 TYR HE2 H 6.753 0.05 3 617 66 66 TYR CB C 41.699 0.015 1 618 66 66 TYR CD1 C 133.467 0.015 1 619 66 66 TYR CD2 C 133.467 0.015 1 620 66 66 TYR CE1 C 117.898 0.015 1 621 66 66 TYR CE2 C 117.898 0.015 1 622 67 67 MET HA H 5.164 0.015 1 623 67 67 MET HG2 H 2.385 0.011 1 624 67 67 MET HG3 H 2.385 0.011 1 625 67 67 MET C C 174.269 0.10 1 626 67 67 MET CA C 54.575 0.015 1 627 67 67 MET CB C 37.577 0.015 1 628 67 67 MET CG C 31.767 0.033 1 629 68 68 LYS H H 8.866 0.010 1 630 68 68 LYS HA H 5.834 0.008 1 631 68 68 LYS HG2 H 1.377 0.05 1 632 68 68 LYS HG3 H 1.377 0.05 1 633 68 68 LYS HD2 H 1.695 0.05 1 634 68 68 LYS HD3 H 1.695 0.05 1 635 68 68 LYS C C 176.058 0.10 1 636 68 68 LYS CA C 55.078 0.062 1 637 68 68 LYS CB C 36.748 0.015 1 638 68 68 LYS CG C 26.073 0.015 1 639 68 68 LYS CD C 29.701 0.015 1 640 68 68 LYS N N 118.397 0.059 1 641 69 69 HIS H H 9.122 0.013 1 642 69 69 HIS HA H 6.037 0.014 1 643 69 69 HIS HB2 H 2.909 0.016 1 644 69 69 HIS HB3 H 2.909 0.016 1 645 69 69 HIS C C 174.567 0.10 1 646 69 69 HIS CA C 52.322 0.044 1 647 69 69 HIS CB C 36.568 0.070 1 648 69 69 HIS N N 122.808 0.060 1 649 70 70 LYS H H 9.664 0.015 1 650 70 70 LYS HA H 5.476 0.015 1 651 70 70 LYS HB2 H 1.522 0.014 1 652 70 70 LYS HB3 H 1.522 0.014 1 653 70 70 LYS HG2 H 1.108 0.018 1 654 70 70 LYS HG3 H 1.108 0.018 1 655 70 70 LYS HD2 H 1.579 0.011 1 656 70 70 LYS HD3 H 1.579 0.011 1 657 70 70 LYS HE2 H 2.831 0.012 1 658 70 70 LYS HE3 H 2.831 0.012 1 659 70 70 LYS C C 176.180 0.10 1 660 70 70 LYS CA C 54.163 0.015 1 661 70 70 LYS CB C 36.467 0.001 1 662 70 70 LYS CG C 25.328 0.017 1 663 70 70 LYS CD C 29.785 0.015 1 664 70 70 LYS CE C 42.192 0.015 1 665 70 70 LYS N N 123.040 0.091 1 666 71 71 VAL H H 9.271 0.016 1 667 71 71 VAL HA H 3.824 0.019 1 668 71 71 VAL HB H 2.187 0.018 1 669 71 71 VAL HG1 H 0.984 0.022 1 670 71 71 VAL HG2 H 0.984 0.022 1 671 71 71 VAL C C 176.016 0.10 1 672 71 71 VAL CA C 64.255 0.015 1 673 71 71 VAL CB C 32.144 0.015 1 674 71 71 VAL CG1 C 20.825 0.065 1 675 71 71 VAL CG2 C 20.825 0.065 1 676 71 71 VAL N N 128.572 0.053 1 677 72 72 GLU H H 8.867 0.011 1 678 72 72 GLU HA H 4.629 0.018 1 679 72 72 GLU HB2 H 2.058 0.014 1 680 72 72 GLU HB3 H 2.058 0.014 1 681 72 72 GLU HG2 H 2.179 0.013 1 682 72 72 GLU HG3 H 2.179 0.013 1 683 72 72 GLU C C 176.395 0.10 1 684 72 72 GLU CA C 57.423 0.015 1 685 72 72 GLU CB C 31.467 0.015 1 686 72 72 GLU CG C 35.792 0.015 1 687 72 72 GLU N N 128.566 0.036 1 688 73 73 GLU H H 7.992 0.016 1 689 73 73 GLU HA H 4.613 0.019 1 690 73 73 GLU HB2 H 2.009 0.015 1 691 73 73 GLU HB3 H 2.009 0.015 1 692 73 73 GLU HG2 H 2.227 0.009 1 693 73 73 GLU HG3 H 2.227 0.009 1 694 73 73 GLU C C 174.461 0.10 1 695 73 73 GLU CA C 56.604 0.015 1 696 73 73 GLU CB C 34.284 0.015 1 697 73 73 GLU CG C 36.171 0.015 1 698 73 73 GLU N N 117.469 0.039 1 699 74 74 ILE H H 8.823 0.015 1 700 74 74 ILE HA H 4.774 0.022 1 701 74 74 ILE HB H 1.890 0.013 1 702 74 74 ILE HG12 H 1.580 0.014 2 703 74 74 ILE HG13 H 1.211 0.020 2 704 74 74 ILE HG2 H 1.031 0.014 1 705 74 74 ILE HD1 H 0.819 0.018 1 706 74 74 ILE C C 173.656 0.10 1 707 74 74 ILE CA C 62.372 0.015 1 708 74 74 ILE CB C 41.008 0.002 1 709 74 74 ILE CG1 C 27.790 0.073 1 710 74 74 ILE CG2 C 17.547 0.051 1 711 74 74 ILE CD1 C 14.143 0.015 1 712 74 74 ILE N N 123.478 0.022 1 713 75 75 ASP H H 9.309 0.015 1 714 75 75 ASP HA H 5.125 0.016 1 715 75 75 ASP HB2 H 2.999 0.017 2 716 75 75 ASP HB3 H 2.653 0.017 2 717 75 75 ASP C C 176.439 0.10 1 718 75 75 ASP CA C 52.082 0.015 1 719 75 75 ASP CB C 41.925 0.027 1 720 75 75 ASP N N 127.304 0.113 1 721 76 76 HIS H H 8.668 0.010 1 722 76 76 HIS HA H 3.929 0.021 1 723 76 76 HIS HB2 H 3.115 0.019 1 724 76 76 HIS HB3 H 3.115 0.019 1 725 76 76 HIS HD2 H 7.198 0.022 1 726 76 76 HIS C C 177.098 0.10 1 727 76 76 HIS CA C 59.463 0.015 1 728 76 76 HIS CB C 31.137 0.015 1 729 76 76 HIS CD2 C 118.733 0.10 1 730 76 76 HIS N N 122.975 0.070 1 731 76 76 HIS ND1 N 227.803 0.05 1 732 76 76 HIS NE2 N 166.629 0.05 1 733 77 77 ALA H H 8.033 0.006 1 734 77 77 ALA HA H 3.850 0.014 1 735 77 77 ALA HB H 1.292 0.011 1 736 77 77 ALA C C 178.049 0.10 1 737 77 77 ALA CA C 53.871 0.015 1 738 77 77 ALA CB C 18.657 0.015 1 739 77 77 ALA N N 119.603 0.034 1 740 78 78 ASN H H 7.116 0.015 1 741 78 78 ASN HA H 4.491 0.014 1 742 78 78 ASN HB2 H 2.676 0.024 2 743 78 78 ASN HB3 H 2.149 0.011 2 744 78 78 ASN HD21 H 6.938 0.011 2 745 78 78 ASN HD22 H 8.752 0.009 2 746 78 78 ASN C C 172.740 0.10 1 747 78 78 ASN CA C 51.801 0.015 1 748 78 78 ASN CB C 39.310 0.026 1 749 78 78 ASN CG C 177.431 0.10 1 750 78 78 ASN N N 111.709 0.044 1 751 78 78 ASN ND2 N 118.499 0.089 1 752 79 79 PHE H H 6.854 0.016 1 753 79 79 PHE HA H 3.708 0.020 1 754 79 79 PHE HB2 H 2.706 0.019 1 755 79 79 PHE HB3 H 2.706 0.019 1 756 79 79 PHE HD1 H 6.627 0.019 3 757 79 79 PHE HD2 H 6.627 0.019 3 758 79 79 PHE HE1 H 7.203 0.003 3 759 79 79 PHE HE2 H 7.203 0.003 3 760 79 79 PHE C C 173.173 0.10 1 761 79 79 PHE CA C 56.572 0.015 1 762 79 79 PHE CB C 36.138 0.015 1 763 79 79 PHE CD1 C 131.160 0.015 1 764 79 79 PHE CD2 C 131.160 0.015 1 765 79 79 PHE CE1 C 132.502 0.015 1 766 79 79 PHE CE2 C 132.502 0.015 1 767 79 79 PHE N N 116.412 0.045 1 768 80 80 LYS H H 7.931 0.008 1 769 80 80 LYS HA H 5.780 0.015 1 770 80 80 LYS HB2 H 1.783 0.016 1 771 80 80 LYS HB3 H 1.783 0.016 1 772 80 80 LYS HG2 H 1.287 0.014 1 773 80 80 LYS HG3 H 1.287 0.014 1 774 80 80 LYS HD2 H 1.599 0.016 1 775 80 80 LYS HD3 H 1.599 0.016 1 776 80 80 LYS HE2 H 2.776 0.006 1 777 80 80 LYS HE3 H 2.776 0.006 1 778 80 80 LYS C C 174.356 0.10 1 779 80 80 LYS CA C 54.398 0.034 1 780 80 80 LYS CB C 36.995 0.015 1 781 80 80 LYS CG C 25.915 0.015 1 782 80 80 LYS CD C 29.607 0.015 1 783 80 80 LYS CE C 41.526 0.015 1 784 80 80 LYS N N 118.786 0.089 1 785 81 81 TYR H H 9.590 0.017 1 786 81 81 TYR HA H 5.591 0.021 1 787 81 81 TYR HB2 H 3.097 0.012 2 788 81 81 TYR HB3 H 2.909 0.017 2 789 81 81 TYR HD1 H 7.080 0.021 3 790 81 81 TYR HD2 H 7.080 0.021 3 791 81 81 TYR HE1 H 6.522 0.017 3 792 81 81 TYR HE2 H 6.522 0.017 3 793 81 81 TYR C C 174.030 0.10 1 794 81 81 TYR CA C 54.958 0.015 1 795 81 81 TYR CB C 44.136 0.015 1 796 81 81 TYR CD1 C 132.842 0.004 1 797 81 81 TYR CD2 C 132.842 0.004 1 798 81 81 TYR CE1 C 118.290 0.043 1 799 81 81 TYR CE2 C 118.290 0.043 1 800 81 81 TYR N N 128.675 0.061 1 801 82 82 CYS H H 8.994 0.022 1 802 82 82 CYS HA H 5.698 0.020 1 803 82 82 CYS HB2 H 2.830 0.009 2 804 82 82 CYS HB3 H 3.310 0.021 2 805 82 82 CYS C C 173.493 0.10 1 806 82 82 CYS CA C 55.265 0.015 1 807 82 82 CYS CB C 30.784 0.015 1 808 82 82 CYS N N 124.470 0.055 1 809 83 83 TYR H H 8.621 0.015 1 810 83 83 TYR HA H 5.232 0.018 1 811 83 83 TYR HB2 H 2.716 0.013 1 812 83 83 TYR HB3 H 2.716 0.013 1 813 83 83 TYR HD1 H 6.276 0.015 3 814 83 83 TYR HD2 H 6.276 0.015 3 815 83 83 TYR HE1 H 6.033 0.021 3 816 83 83 TYR HE2 H 6.033 0.021 3 817 83 83 TYR C C 171.875 0.10 1 818 83 83 TYR CA C 56.053 0.015 1 819 83 83 TYR CB C 40.868 0.015 1 820 83 83 TYR CD1 C 133.007 0.049 1 821 83 83 TYR CD2 C 133.007 0.049 1 822 83 83 TYR CE1 C 117.685 0.017 1 823 83 83 TYR CE2 C 117.685 0.017 1 824 83 83 TYR N N 122.862 0.063 1 825 84 84 SER H H 9.049 0.023 1 826 84 84 SER HA H 5.483 0.016 1 827 84 84 SER HB2 H 3.474 0.016 1 828 84 84 SER HB3 H 3.474 0.016 1 829 84 84 SER C C 173.916 0.10 1 830 84 84 SER CA C 56.757 0.015 1 831 84 84 SER CB C 66.456 0.015 1 832 84 84 SER N N 113.572 0.052 1 833 85 85 ILE H H 9.567 0.012 1 834 85 85 ILE HA H 4.739 0.018 1 835 85 85 ILE HB H 1.868 0.021 1 836 85 85 ILE HG2 H 1.010 0.018 1 837 85 85 ILE HD1 H 0.838 0.002 1 838 85 85 ILE C C 176.431 0.10 1 839 85 85 ILE CA C 61.931 0.015 1 840 85 85 ILE CB C 38.615 0.015 1 841 85 85 ILE CG2 C 18.015 0.059 1 842 85 85 ILE CD1 C 17.623 0.015 1 843 85 85 ILE N N 124.823 0.058 1 844 86 86 ILE H H 8.034 0.014 1 845 86 86 ILE HA H 4.826 0.025 1 846 86 86 ILE HB H 1.240 0.011 1 847 86 86 ILE HG12 H 1.245 0.013 1 848 86 86 ILE HG13 H 1.245 0.013 1 849 86 86 ILE HG2 H 0.836 0.019 1 850 86 86 ILE HD1 H 0.835 0.015 1 851 86 86 ILE C C 176.061 0.10 1 852 86 86 ILE CA C 60.880 0.015 1 853 86 86 ILE CB C 40.096 0.015 1 854 86 86 ILE CG1 C 26.593 0.015 1 855 86 86 ILE CG2 C 19.005 0.002 1 856 86 86 ILE CD1 C 14.056 0.034 1 857 86 86 ILE N N 115.469 0.049 1 858 87 87 GLU H H 7.558 0.016 1 859 87 87 GLU HA H 4.385 0.022 1 860 87 87 GLU HB2 H 2.253 0.017 1 861 87 87 GLU HB3 H 2.253 0.017 1 862 87 87 GLU HG2 H 2.468 0.006 1 863 87 87 GLU HG3 H 2.468 0.006 1 864 87 87 GLU C C 175.066 0.10 1 865 87 87 GLU CA C 57.425 0.015 1 866 87 87 GLU CB C 34.977 0.015 1 867 87 87 GLU CG C 37.226 0.015 1 868 87 87 GLU N N 122.041 0.046 1 869 88 88 GLY H H 9.073 0.011 1 870 88 88 GLY HA2 H 4.168 0.011 2 871 88 88 GLY HA3 H 3.854 0.013 2 872 88 88 GLY C C 173.452 0.10 1 873 88 88 GLY CA C 44.604 0.015 1 874 88 88 GLY N N 113.175 0.039 1 875 90 90 PRO HA H 4.423 0.016 1 876 90 90 PRO HB2 H 2.236 0.022 2 877 90 90 PRO HB3 H 2.017 0.017 2 878 90 90 PRO HG2 H 1.844 0.007 1 879 90 90 PRO HG3 H 1.844 0.007 1 880 90 90 PRO HD2 H 3.609 0.023 1 881 90 90 PRO HD3 H 3.609 0.023 1 882 90 90 PRO C C 176.319 0.10 1 883 90 90 PRO CA C 63.479 0.015 1 884 90 90 PRO CB C 32.356 0.015 1 885 90 90 PRO CG C 26.917 0.015 1 886 90 90 PRO CD C 51.561 0.015 1 887 91 91 LEU H H 7.537 0.011 1 888 91 91 LEU HA H 4.074 0.011 1 889 91 91 LEU HB2 H 1.642 0.022 1 890 91 91 LEU HB3 H 1.642 0.022 1 891 91 91 LEU HG H 1.760 0.013 1 892 91 91 LEU HD1 H 0.716 0.025 2 893 91 91 LEU HD2 H 0.580 0.015 2 894 91 91 LEU C C 177.598 0.10 1 895 91 91 LEU CA C 56.340 0.015 1 896 91 91 LEU CB C 39.665 0.015 1 897 91 91 LEU CG C 26.799 0.015 1 898 91 91 LEU CD1 C 25.022 0.013 2 899 91 91 LEU CD2 C 22.696 0.026 2 900 91 91 LEU N N 118.559 0.026 1 901 92 92 GLY H H 7.706 0.018 1 902 92 92 GLY HA2 H 3.916 0.023 1 903 92 92 GLY HA3 H 3.916 0.023 1 904 92 92 GLY C C 174.600 0.10 1 905 92 92 GLY CA C 46.333 0.015 1 906 92 92 GLY N N 105.208 0.060 1 907 93 93 HIS HA H 4.760 0.010 1 908 93 93 HIS HB2 H 3.198 0.018 1 909 93 93 HIS HB3 H 3.198 0.018 1 910 93 93 HIS HD2 H 7.030 0.010 1 911 93 93 HIS C C 176.655 0.10 1 912 93 93 HIS CA C 57.176 0.015 1 913 93 93 HIS CB C 30.993 0.015 1 914 93 93 HIS CD2 C 119.502 0.019 1 915 93 93 HIS ND1 N 218.699 0.05 1 916 93 93 HIS NE2 N 167.172 0.05 1 917 94 94 THR H H 7.917 0.002 1 918 94 94 THR HA H 4.767 0.05 1 919 94 94 THR HB H 4.401 0.05 1 920 94 94 THR HG2 H 1.045 0.013 1 921 94 94 THR C C 174.048 0.10 1 922 94 94 THR CA C 62.671 0.026 1 923 94 94 THR CB C 69.958 0.015 1 924 94 94 THR CG2 C 22.074 0.020 1 925 94 94 THR N N 108.759 0.05 1 926 95 95 LEU H H 7.768 0.016 1 927 95 95 LEU HA H 4.943 0.023 1 928 95 95 LEU HB2 H 1.945 0.012 2 929 95 95 LEU HB3 H 1.395 0.014 2 930 95 95 LEU HG H 1.671 0.021 1 931 95 95 LEU HD1 H 1.013 0.026 1 932 95 95 LEU HD2 H 1.013 0.026 1 933 95 95 LEU C C 175.545 0.10 1 934 95 95 LEU CA C 54.305 0.015 1 935 95 95 LEU CB C 44.007 0.015 1 936 95 95 LEU CG C 26.884 0.015 1 937 95 95 LEU CD1 C 25.616 0.023 1 938 95 95 LEU CD2 C 25.616 0.023 1 939 95 95 LEU N N 121.342 0.033 1 940 96 96 GLU H H 9.130 0.014 1 941 96 96 GLU HA H 4.330 0.021 1 942 96 96 GLU HB2 H 1.882 0.018 1 943 96 96 GLU HB3 H 1.882 0.018 1 944 96 96 GLU HG2 H 2.114 0.015 1 945 96 96 GLU HG3 H 2.114 0.015 1 946 96 96 GLU C C 176.082 0.10 1 947 96 96 GLU CA C 57.190 0.015 1 948 96 96 GLU CB C 31.798 0.015 1 949 96 96 GLU CG C 36.185 0.015 1 950 96 96 GLU N N 122.102 0.033 1 951 97 97 LYS H H 7.610 0.012 1 952 97 97 LYS HA H 4.732 0.020 1 953 97 97 LYS HB2 H 1.664 0.018 1 954 97 97 LYS HB3 H 1.664 0.018 1 955 97 97 LYS HG2 H 1.658 0.017 1 956 97 97 LYS HG3 H 1.658 0.017 1 957 97 97 LYS HD2 H 1.228 0.021 1 958 97 97 LYS HD3 H 1.228 0.021 1 959 97 97 LYS C C 174.167 0.10 1 960 97 97 LYS CA C 56.586 0.015 1 961 97 97 LYS CB C 35.115 0.015 1 962 97 97 LYS CG C 24.289 0.015 1 963 97 97 LYS CD C 29.387 0.015 1 964 97 97 LYS CE C 40.529 0.015 1 965 97 97 LYS N N 114.109 0.047 1 966 98 98 ILE H H 7.559 0.015 1 967 98 98 ILE HA H 4.735 0.019 1 968 98 98 ILE HB H 1.175 0.020 1 969 98 98 ILE HG12 H 1.363 0.016 1 970 98 98 ILE HG13 H 1.363 0.016 1 971 98 98 ILE HG2 H -0.220 0.019 1 972 98 98 ILE HD1 H 0.742 0.019 1 973 98 98 ILE C C 174.977 0.10 1 974 98 98 ILE CA C 60.844 0.015 1 975 98 98 ILE CB C 41.848 0.015 1 976 98 98 ILE CG1 C 27.408 0.015 1 977 98 98 ILE CG2 C 16.037 0.035 1 978 98 98 ILE CD1 C 14.566 0.050 1 979 98 98 ILE N N 121.689 0.103 1 980 99 99 SER H H 9.261 0.011 1 981 99 99 SER HA H 4.983 0.017 1 982 99 99 SER HB2 H 3.897 0.006 2 983 99 99 SER HB3 H 3.490 0.016 2 984 99 99 SER C C 171.855 0.10 1 985 99 99 SER CA C 57.274 0.015 1 986 99 99 SER CB C 65.315 0.015 1 987 99 99 SER N N 123.238 0.063 1 988 100 100 TYR H H 9.033 0.015 1 989 100 100 TYR HA H 5.415 0.016 1 990 100 100 TYR HB2 H 2.434 0.019 2 991 100 100 TYR HB3 H 1.915 0.013 2 992 100 100 TYR HD1 H 6.398 0.025 3 993 100 100 TYR HD2 H 6.398 0.025 3 994 100 100 TYR HE1 H 6.449 0.018 3 995 100 100 TYR HE2 H 6.449 0.018 3 996 100 100 TYR C C 176.205 0.10 1 997 100 100 TYR CA C 56.913 0.015 1 998 100 100 TYR CB C 42.482 0.015 1 999 100 100 TYR CD1 C 133.185 0.058 1 1000 100 100 TYR CD2 C 133.185 0.058 1 1001 100 100 TYR CE1 C 117.483 0.015 1 1002 100 100 TYR CE2 C 117.483 0.015 1 1003 100 100 TYR N N 121.404 0.047 1 1004 101 101 GLU H H 8.921 0.017 1 1005 101 101 GLU HA H 5.157 0.017 1 1006 101 101 GLU HB2 H 2.048 0.018 1 1007 101 101 GLU HB3 H 2.048 0.018 1 1008 101 101 GLU HG2 H 2.162 0.016 1 1009 101 101 GLU HG3 H 2.162 0.016 1 1010 101 101 GLU C C 174.837 0.10 1 1011 101 101 GLU CA C 55.435 0.015 1 1012 101 101 GLU CB C 32.689 0.015 1 1013 101 101 GLU CG C 36.588 0.015 1 1014 101 101 GLU N N 122.054 0.022 1 1015 102 102 ILE H H 9.707 0.014 1 1016 102 102 ILE HA H 4.981 0.018 1 1017 102 102 ILE HB H 2.259 0.015 1 1018 102 102 ILE HG12 H 1.802 0.014 2 1019 102 102 ILE HG13 H 1.375 0.016 2 1020 102 102 ILE HG2 H 1.039 0.013 1 1021 102 102 ILE HD1 H 0.928 0.022 1 1022 102 102 ILE C C 174.168 0.10 1 1023 102 102 ILE CA C 60.659 0.015 1 1024 102 102 ILE CB C 40.366 0.015 1 1025 102 102 ILE CG1 C 28.591 0.015 1 1026 102 102 ILE CG2 C 17.725 0.064 1 1027 102 102 ILE CD1 C 14.301 0.070 1 1028 102 102 ILE N N 127.999 0.038 1 1029 103 103 LYS H H 9.052 0.012 1 1030 103 103 LYS HA H 5.581 0.015 1 1031 103 103 LYS HB2 H 1.954 0.016 1 1032 103 103 LYS HB3 H 1.954 0.016 1 1033 103 103 LYS HG2 H 1.425 0.017 1 1034 103 103 LYS HG3 H 1.425 0.017 1 1035 103 103 LYS HD2 H 1.796 0.010 1 1036 103 103 LYS HD3 H 1.796 0.010 1 1037 103 103 LYS HE2 H 2.980 0.006 1 1038 103 103 LYS HE3 H 2.980 0.006 1 1039 103 103 LYS C C 175.753 0.10 1 1040 103 103 LYS CA C 54.523 0.015 1 1041 103 103 LYS CB C 36.339 0.015 1 1042 103 103 LYS CG C 25.385 0.015 1 1043 103 103 LYS CD C 29.357 0.015 1 1044 103 103 LYS CE C 42.212 0.015 1 1045 103 103 LYS N N 127.399 0.068 1 1046 104 104 MET H H 8.632 0.011 1 1047 104 104 MET HA H 5.480 0.014 1 1048 104 104 MET HB2 H 2.021 0.017 2 1049 104 104 MET HB3 H 2.462 0.013 2 1050 104 104 MET HG2 H 2.683 0.017 2 1051 104 104 MET HG3 H 2.452 0.015 2 1052 104 104 MET C C 173.925 0.10 1 1053 104 104 MET CA C 54.223 0.015 1 1054 104 104 MET CB C 34.968 0.015 1 1055 104 104 MET CG C 33.402 0.015 1 1056 104 104 MET N N 122.824 0.047 1 1057 105 105 ALA H H 8.615 0.016 1 1058 105 105 ALA HA H 4.720 0.019 1 1059 105 105 ALA HB H 1.403 0.013 1 1060 105 105 ALA C C 176.050 0.10 1 1061 105 105 ALA CA C 50.400 0.015 1 1062 105 105 ALA CB C 22.795 0.015 1 1063 105 105 ALA N N 121.749 0.037 1 1064 106 106 ALA H H 8.847 0.011 1 1065 106 106 ALA HA H 4.275 0.009 1 1066 106 106 ALA HB H 1.403 0.011 1 1067 106 106 ALA C C 177.342 0.10 1 1068 106 106 ALA CA C 52.472 0.029 1 1069 106 106 ALA CB C 18.434 0.023 1 1070 106 106 ALA N N 123.241 0.023 1 1071 107 107 ALA H H 7.964 0.010 1 1072 107 107 ALA HA H 4.278 0.018 1 1073 107 107 ALA HB H 1.162 0.013 1 1074 107 107 ALA C C 176.505 0.10 1 1075 107 107 ALA CA C 50.175 0.015 1 1076 107 107 ALA CB C 18.175 0.028 1 1077 107 107 ALA N N 126.116 0.035 1 1078 108 108 PRO HA H 4.247 0.016 1 1079 108 108 PRO HB2 H 2.228 0.010 2 1080 108 108 PRO HB3 H 1.749 0.017 2 1081 108 108 PRO HG2 H 2.020 0.010 1 1082 108 108 PRO HG3 H 2.020 0.010 1 1083 108 108 PRO HD2 H 3.755 0.020 1 1084 108 108 PRO HD3 H 3.755 0.020 1 1085 108 108 PRO C C 176.218 0.10 1 1086 108 108 PRO CA C 64.470 0.015 1 1087 108 108 PRO CB C 31.810 0.015 1 1088 108 108 PRO CG C 27.327 0.015 1 1089 108 108 PRO CD C 50.393 0.015 1 1090 109 109 HIS H H 7.495 0.009 1 1091 109 109 HIS HA H 4.758 0.011 1 1092 109 109 HIS HB2 H 3.084 0.014 1 1093 109 109 HIS HB3 H 3.084 0.014 1 1094 109 109 HIS HD2 H 6.983 0.015 1 1095 109 109 HIS C C 175.916 0.10 1 1096 109 109 HIS CA C 55.409 0.015 1 1097 109 109 HIS CB C 32.074 0.015 1 1098 109 109 HIS CD2 C 120.226 0.015 1 1099 109 109 HIS N N 113.111 0.054 1 1100 109 109 HIS ND1 N 213.074 0.05 1 1101 109 109 HIS NE2 N 171.122 0.05 1 1102 110 110 GLY HA2 H 4.214 0.015 2 1103 110 110 GLY HA3 H 3.753 0.017 2 1104 110 110 GLY C C 175.314 0.10 1 1105 110 110 GLY CA C 45.741 0.015 1 1106 111 111 GLY H H 8.364 0.013 1 1107 111 111 GLY HA2 H 4.012 0.016 1 1108 111 111 GLY HA3 H 4.012 0.016 1 1109 111 111 GLY C C 174.075 0.10 1 1110 111 111 GLY CA C 45.819 0.015 1 1111 111 111 GLY N N 108.203 0.044 1 1112 112 112 GLY H H 8.053 0.007 1 1113 112 112 GLY HA2 H 4.141 0.004 2 1114 112 112 GLY HA3 H 3.776 0.010 2 1115 112 112 GLY C C 174.939 0.10 1 1116 112 112 GLY CA C 44.120 0.015 1 1117 112 112 GLY N N 107.223 0.033 1 1118 113 113 SER H H 8.979 0.015 1 1119 113 113 SER HA H 5.454 0.013 1 1120 113 113 SER HB2 H 3.394 0.027 1 1121 113 113 SER HB3 H 3.394 0.027 1 1122 113 113 SER C C 173.829 0.10 1 1123 113 113 SER CA C 58.822 0.015 1 1124 113 113 SER CB C 67.815 0.015 1 1125 113 113 SER N N 118.050 0.038 1 1126 114 114 ILE H H 9.062 0.019 1 1127 114 114 ILE HA H 4.519 0.010 1 1128 114 114 ILE HB H 1.650 0.011 1 1129 114 114 ILE HG12 H 1.422 0.019 1 1130 114 114 ILE HG13 H 1.422 0.019 1 1131 114 114 ILE HG2 H 1.040 0.017 1 1132 114 114 ILE HD1 H 0.849 0.019 1 1133 114 114 ILE C C 174.763 0.10 1 1134 114 114 ILE CA C 60.547 0.015 1 1135 114 114 ILE CB C 40.078 0.015 1 1136 114 114 ILE CG1 C 27.414 0.015 1 1137 114 114 ILE CG2 C 17.651 0.094 1 1138 114 114 ILE CD1 C 13.009 0.047 1 1139 114 114 ILE N N 122.281 0.034 1 1140 115 115 LEU H H 9.104 0.013 1 1141 115 115 LEU HA H 5.016 0.017 1 1142 115 115 LEU HB2 H 1.188 0.011 1 1143 115 115 LEU HB3 H 1.188 0.011 1 1144 115 115 LEU HG H 1.441 0.007 1 1145 115 115 LEU HD1 H 0.394 0.014 2 1146 115 115 LEU HD2 H 0.189 0.013 2 1147 115 115 LEU C C 174.589 0.10 1 1148 115 115 LEU CA C 54.098 0.015 1 1149 115 115 LEU CB C 44.174 0.015 1 1150 115 115 LEU CG C 28.448 0.015 1 1151 115 115 LEU CD1 C 24.692 0.007 2 1152 115 115 LEU CD2 C 25.585 0.002 2 1153 115 115 LEU N N 128.462 0.040 1 1154 116 116 LYS H H 8.953 0.012 1 1155 116 116 LYS HA H 5.029 0.015 1 1156 116 116 LYS HB2 H 1.916 0.007 1 1157 116 116 LYS HB3 H 1.916 0.007 1 1158 116 116 LYS HG2 H 1.401 0.013 1 1159 116 116 LYS HG3 H 1.401 0.013 1 1160 116 116 LYS HD2 H 1.630 0.015 1 1161 116 116 LYS HD3 H 1.630 0.015 1 1162 116 116 LYS HE2 H 2.837 0.007 1 1163 116 116 LYS HE3 H 2.837 0.007 1 1164 116 116 LYS C C 175.476 0.10 1 1165 116 116 LYS CA C 54.914 0.015 1 1166 116 116 LYS CB C 34.855 0.015 1 1167 116 116 LYS CG C 25.175 0.015 1 1168 116 116 LYS CD C 29.258 0.015 1 1169 116 116 LYS CE C 41.929 0.015 1 1170 116 116 LYS N N 124.417 0.027 1 1171 117 117 ILE H H 8.867 0.016 1 1172 117 117 ILE HA H 5.164 0.016 1 1173 117 117 ILE HB H 1.802 0.010 1 1174 117 117 ILE HG12 H 1.546 0.015 1 1175 117 117 ILE HG13 H 1.546 0.015 1 1176 117 117 ILE HG2 H 1.013 0.019 1 1177 117 117 ILE HD1 H 0.898 0.011 1 1178 117 117 ILE C C 176.339 0.10 1 1179 117 117 ILE CA C 60.429 0.015 1 1180 117 117 ILE CB C 40.926 0.015 1 1181 117 117 ILE CG1 C 27.944 0.015 1 1182 117 117 ILE CG2 C 17.496 0.042 1 1183 117 117 ILE CD1 C 13.750 0.031 1 1184 117 117 ILE N N 125.752 0.044 1 1185 118 118 THR H H 9.591 0.015 1 1186 118 118 THR HA H 5.259 0.019 1 1187 118 118 THR HB H 4.079 0.014 1 1188 118 118 THR HG2 H 1.144 0.016 1 1189 118 118 THR C C 173.967 0.10 1 1190 118 118 THR CA C 61.870 0.015 1 1191 118 118 THR CB C 69.815 0.015 1 1192 118 118 THR CG2 C 21.766 0.009 1 1193 118 118 THR N N 128.373 0.085 1 1194 119 119 SER H H 9.354 0.014 1 1195 119 119 SER HA H 4.988 0.015 1 1196 119 119 SER HB2 H 3.494 0.010 1 1197 119 119 SER HB3 H 3.494 0.010 1 1198 119 119 SER C C 172.797 0.10 1 1199 119 119 SER CA C 56.391 0.015 1 1200 119 119 SER CB C 65.186 0.015 1 1201 119 119 SER N N 123.127 0.057 1 1202 120 120 LYS H H 9.012 0.014 1 1203 120 120 LYS HA H 5.157 0.012 1 1204 120 120 LYS HB2 H 1.667 0.016 1 1205 120 120 LYS HB3 H 1.667 0.016 1 1206 120 120 LYS HG2 H 1.231 0.013 1 1207 120 120 LYS HG3 H 1.231 0.013 1 1208 120 120 LYS HD2 H 1.484 0.012 1 1209 120 120 LYS HD3 H 1.484 0.012 1 1210 120 120 LYS HE2 H 2.757 0.005 1 1211 120 120 LYS HE3 H 2.757 0.005 1 1212 120 120 LYS C C 174.496 0.10 11 1213 120 120 LYS CA C 54.947 0.015 1 1214 120 120 LYS CB C 34.227 0.015 1 1215 120 120 LYS CG C 25.530 0.015 1 1216 120 120 LYS CD C 29.694 0.015 1 1217 120 120 LYS CE C 42.103 0.015 1 1218 120 120 LYS N N 123.275 0.068 1 1219 121 121 TYR H H 9.587 0.011 1 1220 121 121 TYR HA H 4.483 0.016 1 1221 121 121 TYR HB2 H 3.239 0.019 2 1222 121 121 TYR HB3 H 2.731 0.015 2 1223 121 121 TYR HD1 H 7.131 0.015 3 1224 121 121 TYR HD2 H 7.131 0.015 3 1225 121 121 TYR HE1 H 6.697 0.028 3 1226 121 121 TYR HE2 H 6.697 0.028 3 1227 121 121 TYR C C 174.765 0.10 1 1228 121 121 TYR CA C 57.882 0.015 1 1229 121 121 TYR CB C 39.939 0.015 1 1230 121 121 TYR CD1 C 130.808 0.015 1 1231 121 121 TYR CD2 C 130.808 0.015 1 1232 121 121 TYR CE1 C 117.885 0.015 1 1233 121 121 TYR CE2 C 117.885 0.015 1 1234 121 121 TYR N N 125.483 0.040 1 1235 122 122 HIS H H 8.556 0.012 1 1236 122 122 HIS HA H 5.325 0.011 1 1237 122 122 HIS HB2 H 3.241 0.007 1 1238 122 122 HIS HB3 H 3.241 0.007 1 1239 122 122 HIS HD2 H 6.700 0.020 1 1240 122 122 HIS HE1 H 7.558 0.023 1 1241 122 122 HIS C C 175.897 0.10 1 1242 122 122 HIS CA C 54.949 0.016 1 1243 122 122 HIS CB C 30.498 0.015 1 1244 122 122 HIS CD2 C 121.605 0.015 1 1245 122 122 HIS CE1 C 137.665 0.015 1 1246 122 122 HIS N N 123.710 0.046 1 1247 122 122 HIS ND1 N 204.402 0.05 1 1248 122 122 HIS NE2 N 191.190 0.05 1 1249 123 123 THR H H 9.352 0.012 1 1250 123 123 THR HA H 5.091 0.012 1 1251 123 123 THR HB H 4.361 0.017 1 1252 123 123 THR HG2 H 1.164 0.015 1 1253 123 123 THR C C 175.016 0.10 1 1254 123 123 THR CA C 59.937 0.015 1 1255 123 123 THR CB C 70.709 0.015 1 1256 123 123 THR CG2 C 22.737 0.004 1 1257 123 123 THR N N 115.926 0.025 1 1258 124 124 LYS H H 8.541 0.011 1 1259 124 124 LYS HA H 4.415 0.017 1 1260 124 124 LYS HB2 H 1.978 0.015 1 1261 124 124 LYS HB3 H 1.978 0.015 1 1262 124 124 LYS HG2 H 1.364 0.014 1 1263 124 124 LYS HG3 H 1.364 0.014 1 1264 124 124 LYS HD2 H 1.611 0.012 1 1265 124 124 LYS HD3 H 1.611 0.012 1 1266 124 124 LYS HE2 H 2.802 0.006 1 1267 124 124 LYS HE3 H 2.802 0.006 1 1268 124 124 LYS C C 177.591 0.10 1 1269 124 124 LYS CA C 55.869 0.015 1 1270 124 124 LYS CB C 33.587 0.015 1 1271 124 124 LYS CG C 25.659 0.015 1 1272 124 124 LYS CD C 29.326 0.015 1 1273 124 124 LYS CE C 42.135 0.015 1 1274 124 124 LYS N N 121.272 0.049 1 1275 125 125 GLY H H 8.900 0.010 1 1276 125 125 GLY HA2 H 3.856 0.015 1 1277 125 125 GLY HA3 H 3.856 0.015 1 1278 125 125 GLY C C 174.530 0.10 1 1279 125 125 GLY CA C 46.835 0.015 1 1280 125 125 GLY N N 113.962 0.047 1 1281 126 126 ASN HA H 4.870 0.010 1 1282 126 126 ASN HB2 H 2.969 0.013 1 1283 126 126 ASN HB3 H 2.969 0.013 1 1284 126 126 ASN HD21 H 6.925 0.009 2 1285 126 126 ASN HD22 H 7.607 0.05 2 1286 126 126 ASN C C 175.321 0.10 1 1287 126 126 ASN CA C 52.464 0.015 1 1288 126 126 ASN CB C 38.218 0.015 1 1289 126 126 ASN CG C 177.842 0.10 1 1290 126 126 ASN ND2 N 112.580 0.023 1 1291 127 127 ALA H H 7.746 0.010 1 1292 127 127 ALA HA H 4.352 0.004 1 1293 127 127 ALA HB H 1.598 0.016 1 1294 127 127 ALA C C 177.523 0.10 1 1295 127 127 ALA CA C 52.873 0.015 1 1296 127 127 ALA CB C 19.967 0.017 1 1297 127 127 ALA N N 122.535 0.052 1 1298 128 128 SER H H 8.463 0.016 1 1299 128 128 SER HA H 4.455 0.014 1 1300 128 128 SER HB2 H 3.677 0.016 1 1301 128 128 SER HB3 H 3.677 0.016 1 1302 128 128 SER C C 173.157 0.10 1 1303 128 128 SER CA C 56.601 0.015 1 1304 128 128 SER CB C 64.582 0.015 1 1305 128 128 SER N N 116.122 0.057 1 1306 129 129 ILE H H 7.132 0.011 1 1307 129 129 ILE HA H 4.229 0.014 1 1308 129 129 ILE HB H 1.230 0.015 1 1309 129 129 ILE HG12 H 0.716 0.017 2 1310 129 129 ILE HG13 H 0.518 0.009 2 1311 129 129 ILE HG2 H 0.425 0.014 1 1312 129 129 ILE HD1 H 0.929 0.014 1 1313 129 129 ILE C C 174.725 0.10 1 1314 129 129 ILE CA C 58.587 0.015 1 1315 129 129 ILE CB C 39.459 0.015 1 1316 129 129 ILE CG1 C 27.172 0.015 1 1317 129 129 ILE CG2 C 17.356 0.015 1 1318 129 129 ILE CD1 C 13.221 0.020 1 1319 129 129 ILE N N 118.851 0.031 1 1320 130 130 SER H H 8.523 0.007 1 1321 130 130 SER HA H 4.452 0.011 1 1322 130 130 SER HB2 H 3.903 0.014 1 1323 130 130 SER HB3 H 3.903 0.014 1 1324 130 130 SER C C 174.993 0.10 1 1325 130 130 SER CA C 57.361 0.015 1 1326 130 130 SER CB C 64.837 0.015 1 1327 130 130 SER N N 122.112 0.025 1 1328 131 131 GLU H H 8.930 0.014 1 1329 131 131 GLU HA H 3.826 0.016 1 1330 131 131 GLU HB2 H 1.954 0.012 1 1331 131 131 GLU HB3 H 1.954 0.012 1 1332 131 131 GLU HG2 H 2.254 0.012 1 1333 131 131 GLU HG3 H 2.254 0.012 1 1334 131 131 GLU C C 179.074 0.10 1 1335 131 131 GLU CA C 59.421 0.030 1 1336 131 131 GLU CB C 29.420 0.015 1 1337 131 131 GLU CG C 36.490 0.015 1 1338 131 131 GLU N N 123.705 0.068 1 1339 132 132 GLU H H 8.670 0.010 1 1340 132 132 GLU HA H 3.897 0.020 1 1341 132 132 GLU HB2 H 2.006 0.013 1 1342 132 132 GLU HB3 H 2.006 0.013 1 1343 132 132 GLU HG2 H 2.323 0.005 1 1344 132 132 GLU HG3 H 2.323 0.005 1 1345 132 132 GLU C C 179.247 0.10 1 1346 132 132 GLU CA C 59.796 0.015 1 1347 132 132 GLU CB C 29.086 0.015 1 1348 132 132 GLU CG C 36.627 0.015 1 1349 132 132 GLU N N 118.575 0.042 1 1350 133 133 GLU H H 7.646 0.015 1 1351 133 133 GLU HA H 4.073 0.010 1 1352 133 133 GLU HB2 H 2.148 0.013 1 1353 133 133 GLU HB3 H 2.148 0.013 1 1354 133 133 GLU HG2 H 2.218 0.007 1 1355 133 133 GLU HG3 H 2.218 0.007 1 1356 133 133 GLU C C 179.649 0.10 1 1357 133 133 GLU CA C 59.146 0.015 1 1358 133 133 GLU CB C 29.611 0.015 1 1359 133 133 GLU CG C 36.835 0.015 1 1360 133 133 GLU N N 121.030 0.069 1 1361 134 134 ILE H H 7.548 0.009 1 1362 134 134 ILE HA H 3.477 0.011 1 1363 134 134 ILE HB H 1.616 0.011 1 1364 134 134 ILE HG12 H 0.948 0.013 2 1365 134 134 ILE HG13 H 0.510 0.016 2 1366 134 134 ILE HG2 H 0.290 0.014 1 1367 134 134 ILE HD1 H 0.017 0.015 1 1368 134 134 ILE C C 179.002 0.10 1 1369 134 134 ILE CA C 63.508 0.015 1 1370 134 134 ILE CB C 37.118 0.015 1 1371 134 134 ILE CG1 C 27.399 0.015 1 1372 134 134 ILE CG2 C 16.607 0.020 1 1373 134 134 ILE CD1 C 11.808 0.037 1 1374 134 134 ILE N N 121.632 0.055 1 1375 135 135 LYS H H 8.130 0.013 1 1376 135 135 LYS HA H 3.858 0.015 1 1377 135 135 LYS HB2 H 1.869 0.011 1 1378 135 135 LYS HB3 H 1.869 0.011 1 1379 135 135 LYS HG2 H 1.430 0.016 1 1380 135 135 LYS HG3 H 1.430 0.016 1 1381 135 135 LYS HD2 H 1.612 0.008 1 1382 135 135 LYS HD3 H 1.612 0.008 1 1383 135 135 LYS HE2 H 2.911 0.014 1 1384 135 135 LYS HE3 H 2.911 0.014 1 1385 135 135 LYS C C 178.569 0.10 1 1386 135 135 LYS CA C 59.800 0.015 1 1387 135 135 LYS CB C 32.471 0.015 1 1388 135 135 LYS CG C 25.191 0.015 1 1389 135 135 LYS CD C 29.502 0.015 1 1390 135 135 LYS CE C 41.923 0.015 1 1391 135 135 LYS N N 121.172 0.034 1 1392 136 136 ALA H H 8.010 0.016 1 1393 136 136 ALA HA H 4.212 0.010 1 1394 136 136 ALA HB H 1.499 0.012 1 1395 136 136 ALA C C 181.224 0.10 1 1396 136 136 ALA CA C 54.971 0.015 1 1397 136 136 ALA CB C 17.972 0.018 1 1398 136 136 ALA N N 121.091 0.070 1 1399 137 137 GLY H H 8.070 0.014 1 1400 137 137 GLY HA2 H 3.976 0.012 1 1401 137 137 GLY HA3 H 3.976 0.012 1 1402 137 137 GLY C C 177.113 0.10 1 1403 137 137 GLY CA C 47.220 0.015 1 1404 137 137 GLY N N 106.357 0.039 1 1405 138 138 LYS H H 8.157 0.013 1 1406 138 138 LYS HA H 4.219 0.010 1 1407 138 138 LYS HB2 H 1.950 0.014 1 1408 138 138 LYS HB3 H 1.950 0.014 1 1409 138 138 LYS HG2 H 1.403 0.009 1 1410 138 138 LYS HG3 H 1.403 0.009 1 1411 138 138 LYS HD2 H 1.621 0.007 1 1412 138 138 LYS HD3 H 1.621 0.007 1 1413 138 138 LYS HE2 H 2.887 0.013 1 1414 138 138 LYS HE3 H 2.887 0.013 1 1415 138 138 LYS C C 179.851 0.10 1 1416 138 138 LYS CA C 59.580 0.015 1 1417 138 138 LYS CB C 32.744 0.015 1 1418 138 138 LYS CG C 25.194 0.015 1 1419 138 138 LYS CD C 29.928 0.015 1 1420 138 138 LYS CE C 41.875 0.015 1 1421 138 138 LYS N N 124.463 0.018 1 1422 139 139 GLU H H 8.348 0.011 1 1423 139 139 GLU HA H 4.150 0.014 1 1424 139 139 GLU HB2 H 2.148 0.020 1 1425 139 139 GLU HB3 H 2.148 0.020 1 1426 139 139 GLU HG2 H 2.275 0.006 2 1427 139 139 GLU HG3 H 2.449 0.010 2 1428 139 139 GLU C C 180.112 0.10 1 1429 139 139 GLU CA C 59.026 0.015 1 1430 139 139 GLU CB C 29.527 0.015 1 1431 139 139 GLU CG C 36.475 0.015 1 1432 139 139 GLU N N 120.223 0.059 1 1433 140 140 LYS H H 8.178 0.017 1 1434 140 140 LYS HA H 4.143 0.011 1 1435 140 140 LYS HB2 H 1.988 0.012 1 1436 140 140 LYS HB3 H 1.988 0.012 1 1437 140 140 LYS HG2 H 1.537 0.015 1 1438 140 140 LYS HG3 H 1.537 0.015 1 1439 140 140 LYS HD2 H 1.674 0.016 1 1440 140 140 LYS HD3 H 1.674 0.016 1 1441 140 140 LYS HE2 H 2.889 0.009 1 1442 140 140 LYS HE3 H 2.889 0.009 1 1443 140 140 LYS C C 179.205 0.10 1 1444 140 140 LYS CA C 59.425 0.015 1 1445 140 140 LYS CB C 32.499 0.015 1 1446 140 140 LYS CG C 25.375 0.015 1 1447 140 140 LYS CD C 29.286 0.015 1 1448 140 140 LYS CE C 41.996 0.015 1 1449 140 140 LYS N N 121.434 0.048 1 1450 141 141 ALA H H 7.812 0.015 1 1451 141 141 ALA HA H 4.111 0.012 1 1452 141 141 ALA HB H 1.520 0.016 1 1453 141 141 ALA C C 180.062 0.10 1 1454 141 141 ALA CA C 55.139 0.015 1 1455 141 141 ALA CB C 18.062 0.055 1 1456 141 141 ALA N N 121.898 0.030 1 1457 142 142 ALA H H 8.220 0.015 1 1458 142 142 ALA HA H 4.222 0.018 1 1459 142 142 ALA HB H 1.563 0.014 1 1460 142 142 ALA C C 180.784 0.10 1 1461 142 142 ALA CA C 55.122 0.015 1 1462 142 142 ALA CB C 18.159 0.039 1 1463 142 142 ALA N N 121.111 0.032 1 1464 143 143 GLY H H 8.226 0.019 1 1465 143 143 GLY HA2 H 3.916 0.012 1 1466 143 143 GLY HA3 H 3.916 0.012 1 1467 143 143 GLY C C 176.978 0.10 1 1468 143 143 GLY CA C 46.882 0.015 1 1469 143 143 GLY N N 105.704 0.050 1 1470 144 144 LEU H H 7.799 0.012 1 1471 144 144 LEU HA H 3.972 0.013 1 1472 144 144 LEU HB2 H 1.781 0.011 2 1473 144 144 LEU HB3 H 1.356 0.015 2 1474 144 144 LEU HG H 1.357 0.014 1 1475 144 144 LEU HD1 H 0.635 0.012 2 1476 144 144 LEU HD2 H 0.630 0.014 2 1477 144 144 LEU C C 178.115 0.10 1 1478 144 144 LEU CA C 57.858 0.015 1 1479 144 144 LEU CB C 41.264 0.015 1 1480 144 144 LEU CG C 27.018 0.015 1 1481 144 144 LEU CD1 C 24.816 0.037 2 1482 144 144 LEU CD2 C 23.763 0.028 2 1483 144 144 LEU N N 124.535 0.050 1 1484 145 145 PHE H H 7.916 0.014 1 1485 145 145 PHE HA H 3.764 0.014 1 1486 145 145 PHE HB2 H 2.952 0.013 1 1487 145 145 PHE HB3 H 2.952 0.013 1 1488 145 145 PHE HD1 H 6.538 0.016 3 1489 145 145 PHE HD2 H 6.538 0.016 3 1490 145 145 PHE HE1 H 6.749 0.017 3 1491 145 145 PHE HE2 H 6.749 0.017 3 1492 145 145 PHE C C 177.384 0.10 1 1493 145 145 PHE CA C 61.934 0.015 1 1494 145 145 PHE CB C 38.167 0.015 1 1495 145 145 PHE CD1 C 131.194 0.015 1 1496 145 145 PHE CD2 C 131.194 0.015 1 1497 145 145 PHE CE1 C 130.286 0.015 1 1498 145 145 PHE CE2 C 130.286 0.015 1 1499 145 145 PHE N N 117.890 0.129 1 1500 146 146 LYS H H 8.192 0.017 1 1501 146 146 LYS HA H 3.861 0.011 1 1502 146 146 LYS HB2 H 1.940 0.008 1 1503 146 146 LYS HB3 H 1.940 0.008 1 1504 146 146 LYS HG2 H 1.655 0.009 1 1505 146 146 LYS HG3 H 1.655 0.009 1 1506 146 146 LYS HD2 H 1.742 0.006 1 1507 146 146 LYS HD3 H 1.742 0.006 1 1508 146 146 LYS HE2 H 3.019 0.006 1 1509 146 146 LYS HE3 H 3.019 0.006 1 1510 146 146 LYS C C 179.317 0.10 1 1511 146 146 LYS CA C 58.788 0.015 1 1512 146 146 LYS CB C 31.978 0.015 1 1513 146 146 LYS CG C 25.112 0.015 1 1514 146 146 LYS CD C 28.671 0.015 1 1515 146 146 LYS CE C 42.177 0.015 1 1516 146 146 LYS N N 117.617 0.065 1 1517 147 147 ALA H H 7.773 0.017 1 1518 147 147 ALA HA H 4.272 0.010 1 1519 147 147 ALA HB H 1.525 0.012 1 1520 147 147 ALA C C 180.914 0.10 1 1521 147 147 ALA CA C 54.877 0.015 1 1522 147 147 ALA CB C 17.969 0.036 1 1523 147 147 ALA N N 122.560 0.061 1 1524 148 148 VAL H H 8.037 0.016 1 1525 148 148 VAL HA H 3.465 0.016 1 1526 148 148 VAL HB H 1.997 0.014 1 1527 148 148 VAL HG1 H 0.835 0.025 2 1528 148 148 VAL HG2 H 0.857 0.019 2 1529 148 148 VAL C C 177.032 0.10 1 1530 148 148 VAL CA C 66.984 0.015 1 1531 148 148 VAL CB C 31.339 0.015 1 1532 148 148 VAL CG1 C 21.426 0.004 2 1533 148 148 VAL CG2 C 23.387 0.022 2 1534 148 148 VAL N N 120.448 0.045 1 1535 149 149 GLU H H 8.627 0.012 1 1536 149 149 GLU HA H 3.480 0.013 1 1537 149 149 GLU HB2 H 1.929 0.012 1 1538 149 149 GLU HB3 H 1.929 0.012 1 1539 149 149 GLU HG2 H 1.955 0.008 1 1540 149 149 GLU HG3 H 1.955 0.008 1 1541 149 149 GLU C C 177.428 0.10 1 1542 149 149 GLU CA C 60.355 0.015 1 1543 149 149 GLU CB C 30.418 0.015 1 1544 149 149 GLU CG C 37.508 0.015 1 1545 149 149 GLU N N 120.728 0.065 1 1546 150 150 ALA H H 8.073 0.017 1 1547 150 150 ALA HA H 4.014 0.011 1 1548 150 150 ALA HB H 1.525 0.005 1 1549 150 150 ALA C C 181.027 0.10 1 1550 150 150 ALA CA C 55.221 0.015 1 1551 150 150 ALA CB C 17.958 0.031 1 1552 150 150 ALA N N 118.442 0.032 1 1553 151 151 TYR H H 7.708 0.014 1 1554 151 151 TYR HA H 4.277 0.011 1 1555 151 151 TYR HB2 H 3.194 0.010 1 1556 151 151 TYR HB3 H 3.194 0.010 1 1557 151 151 TYR HD1 H 6.989 0.016 3 1558 151 151 TYR HD2 H 6.989 0.016 3 1559 151 151 TYR HE1 H 6.570 0.016 3 1560 151 151 TYR HE2 H 6.570 0.016 3 1561 151 151 TYR C C 178.386 0.10 1 1562 151 151 TYR CA C 62.298 0.015 1 1563 151 151 TYR CB C 38.541 0.015 1 1564 151 151 TYR CD1 C 133.395 0.015 1 1565 151 151 TYR CD2 C 133.395 0.015 1 1566 151 151 TYR CE1 C 118.230 0.015 1 1567 151 151 TYR CE2 C 118.230 0.015 1 1568 151 151 TYR N N 120.264 0.049 1 1569 152 152 LEU H H 8.533 0.012 1 1570 152 152 LEU HA H 3.917 0.019 1 1571 152 152 LEU HB2 H 2.019 0.012 2 1572 152 152 LEU HB3 H 1.227 0.019 2 1573 152 152 LEU HG H 2.016 0.013 1 1574 152 152 LEU HD1 H 0.789 0.019 1 1575 152 152 LEU HD2 H 0.789 0.019 1 1576 152 152 LEU C C 180.668 0.10 1 1577 152 152 LEU CA C 57.383 0.015 1 1578 152 152 LEU CB C 41.837 0.015 1 1579 152 152 LEU CG C 27.832 0.015 1 1580 152 152 LEU N N 120.949 0.101 1 1581 153 153 LEU H H 8.298 0.011 1 1582 153 153 LEU HA H 4.128 0.020 1 1583 153 153 LEU HB2 H 1.382 0.011 2 1584 153 153 LEU HB3 H 1.778 0.017 2 1585 153 153 LEU HG H 1.388 0.005 1 1586 153 153 LEU HD1 H 0.775 0.011 2 1587 153 153 LEU HD2 H 0.774 0.011 2 1588 153 153 LEU C C 178.649 0.10 1 1589 153 153 LEU CA C 56.946 0.015 1 1590 153 153 LEU CB C 42.077 0.015 1 1591 153 153 LEU CG C 25.534 0.015 1 1592 153 153 LEU CD1 C 22.518 0.042 2 1593 153 153 LEU CD2 C 25.525 0.004 2 1594 153 153 LEU N N 119.545 0.056 1 1595 154 154 ALA H H 7.493 0.012 1 1596 154 154 ALA HA H 4.097 0.019 1 1597 154 154 ALA HB H 1.202 0.009 1 1598 154 154 ALA C C 176.756 0.10 1 1599 154 154 ALA CA C 52.745 0.015 1 1600 154 154 ALA CB C 18.622 0.005 1 1601 154 154 ALA N N 119.763 0.075 1 1602 155 155 HIS H H 7.237 0.014 1 1603 155 155 HIS HA H 4.891 0.014 1 1604 155 155 HIS HB2 H 2.934 0.007 2 1605 155 155 HIS HB3 H 2.499 0.014 2 1606 155 155 HIS HD2 H 6.582 0.020 1 1607 155 155 HIS HE1 H 8.141 0.003 1 1608 155 155 HIS C C 173.451 0.10 1 1609 155 155 HIS CA C 53.061 0.015 1 1610 155 155 HIS CB C 28.229 0.015 1 1611 155 155 HIS CD2 C 122.204 0.015 1 1612 155 155 HIS CE1 C 136.492 0.004 1 1613 155 155 HIS N N 114.977 0.053 1 1614 155 155 HIS ND1 N 173.941 0.05 1 1615 155 155 HIS NE2 N 182.450 0.05 1 1616 156 156 PRO HA H 4.421 0.014 1 1617 156 156 PRO HB2 H 2.293 0.010 2 1618 156 156 PRO HB3 H 2.005 0.007 2 1619 156 156 PRO HG2 H 1.930 0.008 1 1620 156 156 PRO HG3 H 1.930 0.008 1 1621 156 156 PRO HD2 H 3.576 0.008 2 1622 156 156 PRO HD3 H 3.265 0.016 2 1623 156 156 PRO C C 175.375 0.10 1 1624 156 156 PRO CA C 64.871 0.015 1 1625 156 156 PRO CB C 32.255 0.015 1 1626 156 156 PRO CG C 26.810 0.015 1 1627 156 156 PRO CD C 50.892 0.015 1 1628 157 157 ASP H H 8.690 0.011 1 1629 157 157 ASP HA H 4.690 0.026 1 1630 157 157 ASP HB2 H 2.679 0.009 1 1631 157 157 ASP HB3 H 2.679 0.009 1 1632 157 157 ASP C C 176.794 0.10 1 1633 157 157 ASP CA C 54.044 0.015 1 1634 157 157 ASP CB C 40.154 0.015 1 1635 157 157 ASP N N 115.820 0.056 1 1636 158 158 THR H H 7.557 0.011 1 1637 158 158 THR HA H 4.213 0.010 1 1638 158 158 THR HB H 4.066 0.022 1 1639 158 158 THR HG2 H 1.201 0.013 1 1640 158 158 THR C C 175.133 0.10 1 1641 158 158 THR CA C 60.983 0.015 1 1642 158 158 THR CB C 70.656 0.015 1 1643 158 158 THR CG2 C 22.793 0.029 1 1644 158 158 THR N N 110.935 0.054 1 1645 159 159 TYR H H 8.788 0.010 1 1646 159 159 TYR HA H 4.099 0.002 1 1647 159 159 TYR HB2 H 3.242 0.017 2 1648 159 159 TYR HB3 H 3.041 0.012 2 1649 159 159 TYR HD1 H 7.012 0.029 3 1650 159 159 TYR HD2 H 7.012 0.029 3 1651 159 159 TYR HE1 H 6.767 0.021 3 1652 159 159 TYR HE2 H 6.767 0.021 3 1653 159 159 TYR C C 173.839 0.10 1 1654 159 159 TYR CA C 60.432 0.015 1 1655 159 159 TYR CB C 35.781 0.015 1 1656 159 159 TYR CD1 C 133.386 0.015 1 1657 159 159 TYR CD2 C 133.386 0.015 1 1658 159 159 TYR CE1 C 117.893 0.015 1 1659 159 159 TYR CE2 C 117.893 0.015 1 1660 159 159 TYR N N 118.271 0.055 1 1661 160 160 CYS H H 7.637 0.003 1 1662 160 160 CYS HA H 4.368 0.009 1 1663 160 160 CYS HB2 H 2.860 0.004 1 1664 160 160 CYS HB3 H 2.860 0.004 1 1665 160 160 CYS C C 179.413 0.10 1 1666 160 160 CYS CA C 60.438 0.015 1 1667 160 160 CYS CB C 29.114 0.015 1 1668 160 160 CYS N N 119.305 0.071 1 stop_ save_