data_27961 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR resonance assignments of the hazelnut allergen isoform Cor a 1.0402 ; _BMRB_accession_number 27961 _BMRB_flat_file_name bmr27961.str _Entry_type original _Submission_date 2019-06-27 _Accession_date 2019-06-27 _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" 840 "13C chemical shifts" 665 "15N chemical shifts" 156 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 27965 'Cor a 1.0401' 27967 'Cor a 1.0403' 28016 'Cor a 1.0404' stop_ _Original_release_date 2019-06-27 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 1.0402' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Cor a 1.0402' $Cor_a_1.0402 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Cor_a_1.0402 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cor_a_1.0402 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 160 _Mol_residue_sequence ; GVFSYEDEATSVIPPARLFK SFVLDADNLIPKVAPQHFTG AENLEGNGGPGTIKKITFAE GSEFKYMKHKVEEIDHANFK YCYSIIEGGPLGHTLEKISY EIKMAAAPHGGGSILKITSK YHTKGNASISEEEIKAGKEK AAGLFKAVEAYLLAHPDTYC ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 VAL 3 PHE 4 SER 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_1.0402 '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_1.0402 '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_1.0402 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_1.0402 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 1.0402' _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 3.769 0.010 1 2 1 1 GLY HA3 H 3.769 0.010 1 3 1 1 GLY C C 169.032 0.10 1 4 1 1 GLY CA C 43.368 0.002 1 5 2 2 VAL H H 8.055 0.007 1 6 2 2 VAL HA H 4.877 0.015 1 7 2 2 VAL HB H 1.627 0.018 1 8 2 2 VAL HG1 H 0.440 0.013 1 9 2 2 VAL HG2 H 0.440 0.013 1 10 2 2 VAL C C 174.571 0.10 1 11 2 2 VAL CA C 61.240 0.015 1 12 2 2 VAL CB C 33.624 0.008 1 13 2 2 VAL CG1 C 20.560 0.015 1 14 2 2 VAL CG2 C 20.560 0.015 1 15 2 2 VAL N N 120.169 0.003 1 16 3 3 PHE H H 8.773 0.006 1 17 3 3 PHE HA H 4.665 0.015 1 18 3 3 PHE HB2 H 3.239 0.011 2 19 3 3 PHE HB3 H 2.894 0.008 2 20 3 3 PHE HD1 H 7.234 0.003 3 21 3 3 PHE HD2 H 7.234 0.003 3 22 3 3 PHE HE1 H 7.399 0.006 3 23 3 3 PHE HE2 H 7.399 0.006 3 24 3 3 PHE C C 174.260 0.10 1 25 3 3 PHE CA C 56.720 0.010 1 26 3 3 PHE CB C 42.100 0.001 1 27 3 3 PHE CD1 C 132.416 0.015 1 28 3 3 PHE CD2 C 132.416 0.015 1 29 3 3 PHE CE1 C 131.323 0.015 1 30 3 3 PHE CE2 C 131.323 0.015 1 31 3 3 PHE N N 127.949 0.026 1 32 4 4 SER H H 8.422 0.009 1 33 4 4 SER HA H 5.588 0.019 1 34 4 4 SER HB2 H 3.511 0.007 1 35 4 4 SER HB3 H 3.511 0.007 1 36 4 4 SER C C 172.953 0.10 1 37 4 4 SER CA C 56.827 0.007 1 38 4 4 SER CB C 65.372 0.025 1 39 4 4 SER N N 118.761 0.033 1 40 5 5 TYR H H 9.024 0.007 1 41 5 5 TYR HA H 4.761 0.018 1 42 5 5 TYR HB2 H 2.894 0.010 1 43 5 5 TYR HB3 H 2.894 0.010 1 44 5 5 TYR HD1 H 7.143 0.009 3 45 5 5 TYR HD2 H 7.143 0.009 3 46 5 5 TYR HE1 H 6.645 0.017 3 47 5 5 TYR HE2 H 6.645 0.017 3 48 5 5 TYR C C 173.836 0.10 1 49 5 5 TYR CA C 57.353 0.015 1 50 5 5 TYR CB C 42.099 0.005 1 51 5 5 TYR CD1 C 132.962 0.10 1 52 5 5 TYR CD2 C 132.962 0.10 1 53 5 5 TYR CE1 C 118.390 0.009 1 54 5 5 TYR CE2 C 118.390 0.009 1 55 5 5 TYR N N 123.147 0.074 1 56 6 6 GLU H H 8.628 0.014 1 57 6 6 GLU HA H 5.317 0.016 1 58 6 6 GLU HB2 H 1.956 0.009 1 59 6 6 GLU HB3 H 1.956 0.009 1 60 6 6 GLU HG2 H 2.237 0.022 1 61 6 6 GLU HG3 H 2.237 0.022 1 62 6 6 GLU C C 174.953 0.10 1 63 6 6 GLU CA C 54.890 0.015 1 64 6 6 GLU CB C 33.280 0.015 1 65 6 6 GLU CG C 36.360 0.015 1 66 6 6 GLU N N 121.564 0.033 1 67 7 7 ASP H H 8.941 0.014 1 68 7 7 ASP HA H 5.141 0.014 1 69 7 7 ASP HB2 H 2.594 0.007 1 70 7 7 ASP HB3 H 2.594 0.007 1 71 7 7 ASP C C 174.391 0.10 1 72 7 7 ASP CA C 53.400 0.015 1 73 7 7 ASP CB C 45.650 0.015 1 74 7 7 ASP N N 122.993 0.040 1 75 8 8 GLU H H 8.534 0.008 1 76 8 8 GLU HA H 5.461 0.016 1 77 8 8 GLU HB2 H 2.137 0.014 1 78 8 8 GLU HB3 H 2.137 0.014 1 79 8 8 GLU HG2 H 2.226 0.013 1 80 8 8 GLU HG3 H 2.226 0.013 1 81 8 8 GLU C C 174.857 0.10 1 82 8 8 GLU CA C 54.561 0.001 1 83 8 8 GLU CB C 33.969 0.001 1 84 8 8 GLU CG C 37.170 0.015 1 85 8 8 GLU N N 121.858 0.035 1 86 9 9 ALA H H 8.991 0.011 1 87 9 9 ALA HA H 4.786 0.017 1 88 9 9 ALA HB H 1.158 0.020 1 89 9 9 ALA C C 175.473 0.10 1 90 9 9 ALA CA C 50.772 0.015 1 91 9 9 ALA CB C 22.610 0.006 1 92 9 9 ALA N N 126.198 0.034 1 93 10 10 THR H H 8.350 0.004 1 94 10 10 THR HA H 5.030 0.013 1 95 10 10 THR HB H 4.274 0.015 1 96 10 10 THR HG2 H 1.185 0.014 1 97 10 10 THR C C 173.353 0.10 1 98 10 10 THR CA C 60.010 0.001 1 99 10 10 THR CB C 71.372 0.015 1 100 10 10 THR CG2 C 21.715 0.008 1 101 10 10 THR N N 110.702 0.027 1 102 11 11 SER H H 8.350 0.016 1 103 11 11 SER HA H 5.046 0.020 1 104 11 11 SER HB2 H 3.386 0.013 2 105 11 11 SER HB3 H 3.785 0.013 2 106 11 11 SER C C 175.365 0.10 1 107 11 11 SER CA C 56.079 0.015 1 108 11 11 SER CB C 65.850 0.015 1 109 11 11 SER N N 112.989 0.023 1 110 12 12 VAL H H 8.313 0.012 1 111 12 12 VAL HA H 4.364 0.023 1 112 12 12 VAL HB H 2.394 0.011 1 113 12 12 VAL HG1 H 1.016 0.017 2 114 12 12 VAL HG2 H 0.902 0.019 2 115 12 12 VAL C C 175.872 0.10 1 116 12 12 VAL CA C 62.670 0.015 1 117 12 12 VAL CB C 31.562 0.015 1 118 12 12 VAL CG1 C 21.178 0.015 2 119 12 12 VAL CG2 C 18.856 0.011 2 120 12 12 VAL N N 121.025 0.040 1 121 13 13 ILE H H 8.530 0.014 1 122 13 13 ILE HA H 4.358 0.021 1 123 13 13 ILE HB H 2.025 0.011 1 124 13 13 ILE HG12 H 1.439 0.05 1 125 13 13 ILE HG13 H 1.439 0.05 1 126 13 13 ILE HG2 H 1.149 0.05 1 127 13 13 ILE HD1 H 0.767 0.05 1 128 13 13 ILE C C 173.556 0.10 1 129 13 13 ILE CA C 57.114 0.015 1 130 13 13 ILE CB C 37.204 0.015 1 131 13 13 ILE CG2 C 16.953 0.015 1 132 13 13 ILE CD1 C 11.240 0.015 1 133 13 13 ILE N N 125.314 0.025 1 134 15 15 PRO HA H 3.886 0.015 1 135 15 15 PRO HB2 H 1.757 0.012 1 136 15 15 PRO HB3 H 1.757 0.012 1 137 15 15 PRO HG2 H 1.761 0.010 1 138 15 15 PRO HG3 H 1.761 0.010 1 139 15 15 PRO HD2 H 3.642 0.012 1 140 15 15 PRO HD3 H 3.642 0.012 1 141 15 15 PRO C C 177.490 0.10 1 142 15 15 PRO CA C 65.954 0.015 1 143 15 15 PRO CB C 30.622 0.015 1 144 15 15 PRO CG C 26.823 0.015 1 145 15 15 PRO CD C 49.891 0.015 1 146 16 16 ALA H H 8.260 0.012 1 147 16 16 ALA HA H 3.881 0.019 1 148 16 16 ALA HB H 1.514 0.012 1 149 16 16 ALA C C 180.051 0.10 1 150 16 16 ALA CA C 55.706 0.015 1 151 16 16 ALA CB C 18.245 0.015 1 152 16 16 ALA N N 117.800 0.032 1 153 17 17 ARG H H 6.789 0.011 1 154 17 17 ARG HA H 4.255 0.014 1 155 17 17 ARG HB2 H 1.650 0.017 1 156 17 17 ARG HB3 H 1.650 0.017 1 157 17 17 ARG HG2 H 1.571 0.05 1 158 17 17 ARG HG3 H 1.571 0.05 1 159 17 17 ARG HD2 H 3.259 0.012 1 160 17 17 ARG HD3 H 3.259 0.012 1 161 17 17 ARG HE H 7.099 0.05 1 162 17 17 ARG C C 179.156 0.10 1 163 17 17 ARG CA C 58.935 0.015 1 164 17 17 ARG CB C 30.247 0.015 1 165 17 17 ARG CG C 29.177 0.015 1 166 17 17 ARG CD C 44.236 0.015 1 167 17 17 ARG N N 116.067 0.029 1 168 17 17 ARG NE N 85.951 0.05 1 169 18 18 LEU H H 7.644 0.014 1 170 18 18 LEU HA H 3.862 0.015 1 171 18 18 LEU HB2 H 1.611 0.029 1 172 18 18 LEU HB3 H 1.611 0.029 1 173 18 18 LEU HG H 1.536 0.05 1 174 18 18 LEU HD1 H 0.849 0.022 1 175 18 18 LEU HD2 H 0.849 0.022 1 176 18 18 LEU C C 177.934 0.10 1 177 18 18 LEU CA C 57.057 0.015 1 178 18 18 LEU CB C 42.646 0.015 1 179 18 18 LEU CG C 26.851 0.015 1 180 18 18 LEU CD1 C 23.953 0.024 1 181 18 18 LEU CD2 C 23.953 0.024 1 182 18 18 LEU N N 120.924 0.033 1 183 19 19 PHE H H 9.144 0.010 1 184 19 19 PHE HA H 3.895 0.012 1 185 19 19 PHE HB2 H 3.283 0.022 2 186 19 19 PHE HB3 H 2.986 0.021 2 187 19 19 PHE HD1 H 7.281 0.010 3 188 19 19 PHE HD2 H 7.281 0.010 3 189 19 19 PHE HE1 H 6.907 0.004 3 190 19 19 PHE HE2 H 6.907 0.004 3 191 19 19 PHE C C 178.005 0.10 1 192 19 19 PHE CA C 62.880 0.015 1 193 19 19 PHE CB C 40.010 0.015 1 194 19 19 PHE CD1 C 132.135 0.004 1 195 19 19 PHE CD2 C 132.135 0.004 1 196 19 19 PHE CE1 C 132.773 0.004 1 197 19 19 PHE CE2 C 132.773 0.004 1 198 19 19 PHE N N 120.020 0.018 1 199 20 20 LYS H H 7.919 0.010 1 200 20 20 LYS HA H 3.871 0.021 1 201 20 20 LYS HB2 H 2.028 0.017 1 202 20 20 LYS HB3 H 2.028 0.017 1 203 20 20 LYS HG2 H 1.802 0.05 1 204 20 20 LYS HG3 H 1.802 0.05 1 205 20 20 LYS HD2 H 2.066 0.012 2 206 20 20 LYS HD3 H 1.802 0.008 2 207 20 20 LYS HE2 H 3.014 0.004 1 208 20 20 LYS HE3 H 3.014 0.004 1 209 20 20 LYS C C 174.981 0.10 1 210 20 20 LYS CA C 59.525 0.015 1 211 20 20 LYS CB C 33.595 0.015 1 212 20 20 LYS CG C 25.986 0.015 1 213 20 20 LYS CD C 29.668 0.015 1 214 20 20 LYS CE C 41.810 0.015 1 215 20 20 LYS N N 116.187 0.021 1 216 21 21 SER H H 7.026 0.012 1 217 21 21 SER HA H 3.407 0.015 1 218 21 21 SER HB2 H 3.416 0.023 2 219 21 21 SER HB3 H 3.416 0.016 2 220 21 21 SER C C 173.303 0.10 1 221 21 21 SER CA C 57.770 0.015 1 222 21 21 SER CB C 62.396 0.015 1 223 21 21 SER N N 110.283 0.039 1 224 22 22 PHE H H 8.336 0.010 1 225 22 22 PHE HA H 4.142 0.005 1 226 22 22 PHE HB2 H 2.969 0.018 1 227 22 22 PHE HB3 H 2.969 0.018 1 228 22 22 PHE HD1 H 6.882 0.001 3 229 22 22 PHE HD2 H 6.882 0.001 3 230 22 22 PHE C C 173.231 0.10 1 231 22 22 PHE CA C 59.644 0.015 1 232 22 22 PHE CB C 40.299 0.015 1 233 22 22 PHE CD1 C 131.132 0.004 1 234 22 22 PHE CD2 C 131.132 0.004 1 235 22 22 PHE N N 120.005 0.029 1 236 23 23 VAL H H 6.583 0.013 1 237 23 23 VAL HA H 3.382 0.013 1 238 23 23 VAL HB H 2.136 0.009 1 239 23 23 VAL HG1 H 0.508 0.013 2 240 23 23 VAL HG2 H -0.378 0.017 2 241 23 23 VAL C C 178.352 0.10 1 242 23 23 VAL CA C 63.554 0.015 1 243 23 23 VAL CB C 30.273 0.015 1 244 23 23 VAL CG1 C 21.398 0.010 2 245 23 23 VAL CG2 C 19.772 0.015 2 246 23 23 VAL N N 109.662 0.054 1 247 24 24 LEU H H 7.618 0.009 1 248 24 24 LEU HA H 3.768 0.013 1 249 24 24 LEU HB2 H 2.013 0.010 2 250 24 24 LEU HB3 H 1.501 0.017 2 251 24 24 LEU HG H 1.116 0.023 1 252 24 24 LEU HD1 H 1.096 0.015 2 253 24 24 LEU HD2 H 0.691 0.021 2 254 24 24 LEU C C 177.825 0.10 1 255 24 24 LEU CA C 57.316 0.015 1 256 24 24 LEU CB C 40.491 0.015 1 257 24 24 LEU CG C 25.965 0.015 1 258 24 24 LEU CD1 C 21.751 0.075 2 259 24 24 LEU CD2 C 21.826 0.015 2 260 24 24 LEU N N 114.600 0.046 1 261 25 25 ASP H H 7.168 0.008 1 262 25 25 ASP HA H 5.517 0.009 1 263 25 25 ASP HB2 H 2.880 0.021 2 264 25 25 ASP HB3 H 2.669 0.019 2 265 25 25 ASP C C 177.014 0.10 1 266 25 25 ASP CA C 52.622 0.015 1 267 25 25 ASP CB C 43.426 0.015 1 268 25 25 ASP N N 117.807 0.047 1 269 26 26 ALA H H 6.563 0.010 1 270 26 26 ALA HA H 3.514 0.010 1 271 26 26 ALA HB H 1.259 0.013 1 272 26 26 ALA C C 178.315 0.10 1 273 26 26 ALA CA C 56.348 0.015 1 274 26 26 ALA CB C 19.023 0.016 1 275 26 26 ALA N N 123.119 0.029 1 276 27 27 ASP H H 8.149 0.004 1 277 27 27 ASP HA H 4.010 0.016 1 278 27 27 ASP HB2 H 2.450 0.011 1 279 27 27 ASP HB3 H 2.450 0.011 1 280 27 27 ASP C C 176.319 0.10 1 281 27 27 ASP CA C 56.907 0.015 1 282 27 27 ASP CB C 40.069 0.015 1 283 27 27 ASP N N 113.464 0.036 1 284 28 28 ASN H H 7.154 0.012 1 285 28 28 ASN HA H 4.708 0.020 1 286 28 28 ASN HB2 H 2.666 0.019 1 287 28 28 ASN HB3 H 2.666 0.019 1 288 28 28 ASN HD21 H 7.000 0.008 2 289 28 28 ASN HD22 H 8.410 0.010 2 290 28 28 ASN C C 176.691 0.10 1 291 28 28 ASN CA C 53.681 0.015 1 292 28 28 ASN CB C 40.504 0.015 1 293 28 28 ASN CG C 176.436 0.10 1 294 28 28 ASN N N 111.765 0.042 1 295 28 28 ASN ND2 N 116.657 0.027 1 296 29 29 LEU H H 8.456 0.011 1 297 29 29 LEU HA H 3.994 0.027 1 298 29 29 LEU HB2 H 1.499 0.015 2 299 29 29 LEU HB3 H 1.290 0.021 2 300 29 29 LEU HG H 1.026 0.009 1 301 29 29 LEU HD1 H 1.024 0.013 1 302 29 29 LEU HD2 H 1.024 0.013 1 303 29 29 LEU C C 178.104 0.10 1 304 29 29 LEU CA C 57.278 0.018 1 305 29 29 LEU CB C 43.215 0.015 1 306 29 29 LEU CG C 26.323 0.015 1 307 29 29 LEU CD1 C 22.531 0.015 1 308 29 29 LEU CD2 C 22.531 0.015 1 309 29 29 LEU N N 120.930 0.036 1 310 30 30 ILE H H 8.281 0.013 1 311 30 30 ILE HA H 3.441 0.035 1 312 30 30 ILE HB H 1.650 0.016 1 313 30 30 ILE HG2 H 0.594 0.05 1 314 30 30 ILE HD1 H 0.595 0.001 1 315 30 30 ILE C C 175.028 0.10 1 316 30 30 ILE CA C 66.496 0.015 1 317 30 30 ILE CB C 33.457 0.015 1 318 30 30 ILE CD1 C 12.023 0.015 1 319 30 30 ILE N N 118.051 0.030 1 320 31 31 PRO HA H 4.267 0.012 1 321 31 31 PRO HB2 H 2.356 0.025 1 322 31 31 PRO HB3 H 2.356 0.025 1 323 31 31 PRO HG2 H 2.027 0.011 1 324 31 31 PRO HG3 H 2.027 0.011 1 325 31 31 PRO HD2 H 4.265 0.015 1 326 31 31 PRO HD3 H 4.265 0.015 1 327 31 31 PRO C C 177.283 0.10 1 328 31 31 PRO CA C 65.614 0.015 1 329 31 31 PRO CB C 31.617 0.015 1 330 31 31 PRO CG C 28.103 0.015 1 331 31 31 PRO CD C 50.066 0.015 1 332 32 32 LYS H H 6.720 0.008 1 333 32 32 LYS HA H 4.145 0.004 1 334 32 32 LYS HB2 H 1.786 0.013 1 335 32 32 LYS HB3 H 1.786 0.013 1 336 32 32 LYS HG2 H 1.289 0.022 1 337 32 32 LYS HG3 H 1.289 0.022 1 338 32 32 LYS HD2 H 1.542 0.017 1 339 32 32 LYS HD3 H 1.542 0.017 1 340 32 32 LYS HE2 H 2.908 0.010 1 341 32 32 LYS HE3 H 2.908 0.010 1 342 32 32 LYS C C 178.137 0.10 1 343 32 32 LYS CA C 58.009 0.015 1 344 32 32 LYS CB C 33.162 0.015 1 345 32 32 LYS CG C 24.807 0.015 1 346 32 32 LYS CD C 29.194 0.015 1 347 32 32 LYS CE C 41.887 0.015 1 348 32 32 LYS N N 111.785 0.041 1 349 33 33 VAL H H 7.640 0.009 1 350 33 33 VAL HA H 4.259 0.017 1 351 33 33 VAL HB H 2.018 0.011 1 352 33 33 VAL HG1 H 0.630 0.014 2 353 33 33 VAL HG2 H 0.628 0.015 2 354 33 33 VAL C C 175.713 0.10 1 355 33 33 VAL CA C 61.737 0.015 1 356 33 33 VAL CB C 33.293 0.015 1 357 33 33 VAL CG1 C 20.007 0.021 2 358 33 33 VAL CG2 C 22.001 0.053 2 359 33 33 VAL N N 112.394 0.058 1 360 34 34 ALA H H 9.110 0.012 1 361 34 34 ALA HA H 4.911 0.013 1 362 34 34 ALA HB H 1.172 0.029 1 363 34 34 ALA C C 173.168 0.10 1 364 34 34 ALA CA C 50.688 0.015 1 365 34 34 ALA CB C 19.300 0.015 1 366 34 34 ALA N N 125.333 0.015 1 367 35 35 PRO HA H 4.588 0.05 1 368 35 35 PRO HB2 H 1.989 0.019 1 369 35 35 PRO HB3 H 1.989 0.019 1 370 35 35 PRO HG2 H 1.994 0.018 1 371 35 35 PRO HG3 H 1.994 0.018 1 372 35 35 PRO HD2 H 3.768 0.015 1 373 35 35 PRO HD3 H 3.768 0.015 1 374 35 35 PRO C C 177.205 0.10 1 375 35 35 PRO CA C 64.192 0.015 1 376 35 35 PRO CB C 31.178 0.015 1 377 35 35 PRO CG C 27.031 0.015 1 378 35 35 PRO CD C 50.151 0.015 1 379 36 36 GLN H H 8.968 0.009 1 380 36 36 GLN HA H 4.160 0.013 1 381 36 36 GLN HB2 H 2.010 0.011 1 382 36 36 GLN HB3 H 2.010 0.011 1 383 36 36 GLN HG2 H 2.014 0.008 2 384 36 36 GLN HG3 H 2.396 0.011 2 385 36 36 GLN HE21 H 7.115 0.010 2 386 36 36 GLN HE22 H 7.518 0.005 2 387 36 36 GLN C C 176.721 0.10 1 388 36 36 GLN CA C 57.505 0.015 1 389 36 36 GLN CB C 26.734 0.015 1 390 36 36 GLN CG C 32.979 0.015 1 391 36 36 GLN CD C 181.237 0.10 1 392 36 36 GLN N N 118.047 0.001 1 393 36 36 GLN NE2 N 111.680 0.027 1 394 37 37 HIS H H 8.323 0.008 1 395 37 37 HIS HA H 4.545 0.014 1 396 37 37 HIS HB2 H 2.913 0.013 1 397 37 37 HIS HB3 H 2.913 0.013 1 398 37 37 HIS HD2 H 6.793 0.013 1 399 37 37 HIS C C 175.869 0.10 1 400 37 37 HIS CA C 58.992 0.015 1 401 37 37 HIS CB C 31.620 0.015 1 402 37 37 HIS CD2 C 118.997 0.10 1 403 37 37 HIS N N 122.185 0.022 1 404 38 38 PHE H H 7.067 0.015 1 405 38 38 PHE CA C 58.432 0.015 1 406 38 38 PHE CB C 40.783 0.015 1 407 38 38 PHE N N 112.601 0.05 1 408 39 39 THR HA H 4.535 0.020 1 409 39 39 THR HB H 4.254 0.016 1 410 39 39 THR HG2 H 1.271 0.007 1 411 39 39 THR C C 175.913 0.10 1 412 39 39 THR CA C 62.312 0.015 1 413 39 39 THR CB C 69.621 0.015 1 414 39 39 THR CG2 C 22.771 0.003 1 415 40 40 GLY H H 7.753 0.013 1 416 40 40 GLY HA2 H 4.002 0.024 2 417 40 40 GLY HA3 H 4.272 0.015 2 418 40 40 GLY C C 170.022 0.10 1 419 40 40 GLY CA C 45.752 0.015 1 420 40 40 GLY N N 109.078 0.039 1 421 41 41 ALA H H 8.464 0.015 1 422 41 41 ALA HA H 5.172 0.023 1 423 41 41 ALA HB H 1.019 0.007 1 424 41 41 ALA C C 175.479 0.10 1 425 41 41 ALA CA C 51.046 0.015 1 426 41 41 ALA CB C 23.289 0.002 1 427 41 41 ALA N N 123.004 0.011 1 428 42 42 GLU H H 8.352 0.022 1 429 42 42 GLU HA H 4.571 0.014 1 430 42 42 GLU HB2 H 1.889 0.005 1 431 42 42 GLU HB3 H 1.889 0.005 1 432 42 42 GLU HG2 H 2.021 0.006 1 433 42 42 GLU HG3 H 2.021 0.006 1 434 42 42 GLU C C 174.868 0.10 1 435 42 42 GLU CA C 54.283 0.015 1 436 42 42 GLU CB C 33.916 0.015 1 437 42 42 GLU CG C 35.851 0.015 1 438 42 42 GLU N N 119.494 0.015 1 439 43 43 ASN H H 9.136 0.011 1 440 43 43 ASN HA H 4.795 0.015 1 441 43 43 ASN HB2 H 2.768 0.014 2 442 43 43 ASN HB3 H 2.442 0.010 2 443 43 43 ASN HD21 H 6.767 0.003 2 444 43 43 ASN HD22 H 7.365 0.006 2 445 43 43 ASN C C 175.135 0.10 1 446 43 43 ASN CA C 53.240 0.015 1 447 43 43 ASN CB C 37.370 0.015 1 448 43 43 ASN CG C 174.991 0.10 1 449 43 43 ASN N N 123.803 0.023 1 450 43 43 ASN ND2 N 110.082 0.019 1 451 44 44 LEU H H 9.325 0.008 1 452 44 44 LEU HA H 4.368 0.024 1 453 44 44 LEU HB2 H 1.637 0.010 1 454 44 44 LEU HB3 H 1.637 0.010 1 455 44 44 LEU HG H 1.620 0.011 1 456 44 44 LEU HD1 H 0.795 0.028 1 457 44 44 LEU HD2 H 0.795 0.028 1 458 44 44 LEU C C 177.503 0.10 1 459 44 44 LEU CA C 56.147 0.015 1 460 44 44 LEU CB C 42.616 0.015 1 461 44 44 LEU CG C 25.587 0.015 1 462 44 44 LEU CD1 C 22.249 0.015 1 463 44 44 LEU CD2 C 22.249 0.015 1 464 44 44 LEU N N 127.032 0.014 1 465 45 45 GLU H H 7.704 0.011 1 466 45 45 GLU HA H 4.547 0.022 1 467 45 45 GLU HB2 H 2.126 0.011 1 468 45 45 GLU HB3 H 2.126 0.011 1 469 45 45 GLU HG2 H 2.209 0.006 1 470 45 45 GLU HG3 H 2.209 0.006 1 471 45 45 GLU C C 175.505 0.10 1 472 45 45 GLU CA C 55.716 0.015 1 473 45 45 GLU CB C 33.267 0.015 1 474 45 45 GLU CG C 36.093 0.015 1 475 45 45 GLU N N 116.454 0.026 1 476 46 46 GLY H H 8.506 0.015 1 477 46 46 GLY HA2 H 3.764 0.012 1 478 46 46 GLY HA3 H 3.764 0.012 1 479 46 46 GLY C C 173.543 0.10 1 480 46 46 GLY CA C 44.591 0.015 1 481 46 46 GLY N N 110.052 0.050 1 482 47 47 ASN H H 8.314 0.009 1 483 47 47 ASN HA H 4.972 0.020 1 484 47 47 ASN HB2 H 3.014 0.012 2 485 47 47 ASN HB3 H 2.813 0.010 2 486 47 47 ASN HD21 H 6.818 0.004 2 487 47 47 ASN HD22 H 7.581 0.012 2 488 47 47 ASN C C 175.980 0.10 1 489 47 47 ASN CA C 52.358 0.015 1 490 47 47 ASN CB C 39.598 0.015 1 491 47 47 ASN CG C 177.735 0.10 1 492 47 47 ASN N N 114.318 0.040 1 493 47 47 ASN ND2 N 111.444 0.036 1 494 48 48 GLY H H 8.791 0.015 1 495 48 48 GLY HA2 H 3.417 0.019 1 496 48 48 GLY HA3 H 3.417 0.019 1 497 48 48 GLY C C 174.736 0.10 1 498 48 48 GLY CA C 45.235 0.015 1 499 48 48 GLY N N 110.224 0.027 1 500 49 49 GLY H H 8.080 0.016 1 501 49 49 GLY HA2 H 4.004 0.019 2 502 49 49 GLY HA3 H 3.758 0.013 2 503 49 49 GLY C C 177.085 0.10 1 504 49 49 GLY CA C 44.066 0.015 1 505 49 49 GLY N N 105.956 0.007 1 506 50 50 PRO HA H 3.868 0.026 1 507 50 50 PRO HB2 H 2.272 0.008 1 508 50 50 PRO HB3 H 2.272 0.008 1 509 50 50 PRO HG2 H 2.006 0.010 1 510 50 50 PRO HG3 H 2.006 0.010 1 511 50 50 PRO HD2 H 3.760 0.012 1 512 50 50 PRO HD3 H 3.760 0.012 1 513 50 50 PRO C C 176.425 0.10 1 514 50 50 PRO CA C 64.876 0.015 1 515 50 50 PRO CB C 31.256 0.015 1 516 50 50 PRO CG C 28.828 0.015 1 517 50 50 PRO CD C 49.869 0.015 1 518 51 51 GLY H H 9.189 0.004 1 519 51 51 GLY HA2 H 3.505 0.014 1 520 51 51 GLY HA3 H 3.505 0.014 1 521 51 51 GLY C C 174.202 0.10 1 522 51 51 GLY CA C 44.738 0.015 1 523 51 51 GLY N N 114.568 0.024 1 524 52 52 THR H H 8.007 0.008 1 525 52 52 THR HA H 4.586 0.018 1 526 52 52 THR HB H 3.974 0.010 1 527 52 52 THR HG2 H 1.136 0.014 1 528 52 52 THR C C 173.348 0.10 1 529 52 52 THR CA C 64.402 0.015 1 530 52 52 THR CB C 69.638 0.015 1 531 52 52 THR CG2 C 20.106 0.015 1 532 52 52 THR N N 119.148 0.025 1 533 53 53 ILE H H 8.449 0.013 1 534 53 53 ILE HA H 5.175 0.018 1 535 53 53 ILE HB H 1.865 0.024 1 536 53 53 ILE HG12 H 1.769 0.005 1 537 53 53 ILE HG13 H 1.769 0.005 1 538 53 53 ILE HG2 H 0.926 0.008 1 539 53 53 ILE HD1 H 0.828 0.002 1 540 53 53 ILE C C 175.237 0.10 1 541 53 53 ILE CA C 59.036 0.015 1 542 53 53 ILE CB C 39.158 0.015 1 543 53 53 ILE CG1 C 27.181 0.015 1 544 53 53 ILE CG2 C 17.743 0.015 1 545 53 53 ILE CD1 C 11.537 0.015 1 546 53 53 ILE N N 126.034 0.046 1 547 54 54 LYS H H 9.535 0.013 1 548 54 54 LYS HA H 5.256 0.015 1 549 54 54 LYS HB2 H 1.498 0.019 1 550 54 54 LYS HB3 H 1.498 0.019 1 551 54 54 LYS HG2 H 1.224 0.005 1 552 54 54 LYS HG3 H 1.224 0.005 1 553 54 54 LYS HD2 H 1.499 0.014 1 554 54 54 LYS HD3 H 1.499 0.014 1 555 54 54 LYS HE2 H 2.723 0.013 1 556 54 54 LYS HE3 H 2.723 0.013 1 557 54 54 LYS C C 175.219 0.10 1 558 54 54 LYS CA C 54.176 0.015 1 559 54 54 LYS CB C 36.610 0.015 1 560 54 54 LYS CG C 24.705 0.015 1 561 54 54 LYS CD C 29.642 0.015 1 562 54 54 LYS CE C 41.446 0.015 1 563 54 54 LYS N N 126.812 0.020 1 564 55 55 LYS H H 9.321 0.010 1 565 55 55 LYS HA H 4.832 0.020 1 566 55 55 LYS HB2 H 1.798 0.018 1 567 55 55 LYS HB3 H 1.798 0.018 1 568 55 55 LYS HG2 H 1.140 0.009 1 569 55 55 LYS HG3 H 1.140 0.009 1 570 55 55 LYS HD2 H 1.384 0.005 1 571 55 55 LYS HD3 H 1.384 0.005 1 572 55 55 LYS C C 174.939 0.10 1 573 55 55 LYS CA C 55.427 0.015 1 574 55 55 LYS CB C 35.112 0.015 1 575 55 55 LYS CG C 25.345 0.015 1 576 55 55 LYS CD C 29.683 0.015 1 577 55 55 LYS CE C 41.356 0.015 1 578 55 55 LYS N N 123.733 0.016 1 579 56 56 ILE H H 9.340 0.014 1 580 56 56 ILE HA H 4.617 0.015 1 581 56 56 ILE HB H 1.493 0.019 1 582 56 56 ILE HG2 H 0.807 0.005 1 583 56 56 ILE HD1 H -0.081 0.005 1 584 56 56 ILE CA C 58.636 0.015 1 585 56 56 ILE CB C 38.354 0.015 1 586 56 56 ILE CG2 C 17.582 0.015 1 587 56 56 ILE CD1 C 10.940 0.015 1 588 56 56 ILE N N 132.671 0.040 1 589 58 58 PHE C C 172.656 0.10 1 590 59 59 ALA H H 8.749 0.003 1 591 59 59 ALA HB H 1.170 0.005 1 592 59 59 ALA C C 177.623 0.10 1 593 59 59 ALA CA C 51.335 0.015 1 594 59 59 ALA CB C 20.529 0.015 1 595 59 59 ALA N N 123.052 0.007 1 596 60 60 GLU H H 8.417 0.004 1 597 60 60 GLU HA H 4.320 0.005 1 598 60 60 GLU C C 175.691 0.10 1 599 60 60 GLU CA C 51.113 0.015 1 600 60 60 GLU N N 123.271 0.021 1 601 62 62 SER HA H 4.403 0.014 1 602 62 62 SER HB2 H 3.678 0.008 1 603 62 62 SER HB3 H 3.678 0.008 1 604 62 62 SER C C 173.298 0.10 1 605 62 62 SER CA C 56.640 0.015 1 606 62 62 SER CB C 64.836 0.015 1 607 63 63 GLU H H 7.310 0.026 1 608 63 63 GLU HA H 4.186 0.05 1 609 63 63 GLU C C 174.572 0.10 1 610 63 63 GLU CA C 58.937 0.015 1 611 63 63 GLU CB C 30.006 0.015 1 612 63 63 GLU N N 120.064 0.042 1 613 64 64 PHE H H 7.880 0.003 1 614 64 64 PHE HA H 5.936 0.012 1 615 64 64 PHE HB2 H 2.810 0.003 2 616 64 64 PHE HB3 H 3.018 0.002 2 617 64 64 PHE HD1 H 6.913 0.008 3 618 64 64 PHE HD2 H 6.913 0.008 3 619 64 64 PHE HE1 H 6.768 0.005 3 620 64 64 PHE HE2 H 6.768 0.005 3 621 64 64 PHE C C 175.203 0.10 1 622 64 64 PHE CA C 56.154 0.015 1 623 64 64 PHE CB C 41.750 0.015 1 624 64 64 PHE CD1 C 133.506 0.015 1 625 64 64 PHE CD2 C 133.506 0.015 1 626 64 64 PHE CE1 C 130.310 0.015 1 627 64 64 PHE CE2 C 130.310 0.015 1 628 64 64 PHE N N 113.472 0.039 1 629 67 67 MET HA H 5.153 0.007 1 630 67 67 MET HB2 H 2.401 0.008 1 631 67 67 MET HB3 H 2.401 0.008 1 632 67 67 MET HG2 H 2.402 0.008 1 633 67 67 MET HG3 H 2.402 0.008 1 634 67 67 MET C C 174.271 0.10 1 635 67 67 MET CA C 54.682 0.015 1 636 67 67 MET CB C 37.425 0.015 1 637 67 67 MET CG C 31.667 0.015 1 638 68 68 LYS H H 8.870 0.009 1 639 68 68 LYS HA H 5.839 0.014 1 640 68 68 LYS HB2 H 1.707 0.017 1 641 68 68 LYS HB3 H 1.707 0.017 1 642 68 68 LYS C C 176.043 0.10 1 643 68 68 LYS CA C 55.082 0.015 1 644 68 68 LYS CB C 36.731 0.015 1 645 68 68 LYS N N 118.347 0.047 1 646 69 69 HIS H H 9.116 0.010 1 647 69 69 HIS HA H 6.036 0.014 1 648 69 69 HIS HB2 H 2.920 0.018 1 649 69 69 HIS HB3 H 2.920 0.018 1 650 69 69 HIS HD2 H 6.717 0.015 1 651 69 69 HIS C C 174.441 0.10 1 652 69 69 HIS CA C 52.285 0.10 1 653 69 69 HIS CB C 36.469 0.015 1 654 69 69 HIS CD2 C 122.683 0.10 1 655 69 69 HIS N N 122.806 0.036 1 656 70 70 LYS H H 9.683 0.008 1 657 70 70 LYS HA H 5.506 0.022 1 658 70 70 LYS HB2 H 1.543 0.027 1 659 70 70 LYS HB3 H 1.543 0.027 1 660 70 70 LYS HG2 H 1.115 0.019 1 661 70 70 LYS HG3 H 1.115 0.019 1 662 70 70 LYS HD2 H 1.586 0.010 1 663 70 70 LYS HD3 H 1.586 0.010 1 664 70 70 LYS HE2 H 2.872 0.014 1 665 70 70 LYS HE3 H 2.872 0.014 1 666 70 70 LYS C C 176.151 0.10 1 667 70 70 LYS CA C 54.136 0.015 1 668 70 70 LYS CB C 36.390 0.015 1 669 70 70 LYS CG C 25.234 0.015 1 670 70 70 LYS CD C 29.700 0.015 1 671 70 70 LYS CE C 42.144 0.015 1 672 70 70 LYS N N 122.876 0.05 1 673 71 71 VAL H H 9.273 0.010 1 674 71 71 VAL HA H 3.837 0.015 1 675 71 71 VAL HB H 2.205 0.015 1 676 71 71 VAL HG1 H 1.005 0.014 1 677 71 71 VAL HG2 H 1.005 0.014 1 678 71 71 VAL C C 175.982 0.10 1 679 71 71 VAL CA C 64.281 0.015 1 680 71 71 VAL CB C 32.176 0.015 1 681 71 71 VAL CG1 C 21.085 0.049 1 682 71 71 VAL CG2 C 21.085 0.049 1 683 71 71 VAL N N 128.569 0.024 1 684 72 72 GLU H H 8.882 0.010 1 685 72 72 GLU HA H 4.652 0.016 1 686 72 72 GLU HB2 H 1.606 0.022 1 687 72 72 GLU HB3 H 1.606 0.022 1 688 72 72 GLU HG2 H 2.150 0.004 1 689 72 72 GLU HG3 H 2.150 0.004 1 690 72 72 GLU C C 176.393 0.10 1 691 72 72 GLU CA C 57.369 0.015 1 692 72 72 GLU CB C 31.496 0.015 1 693 72 72 GLU CG C 35.703 0.015 1 694 72 72 GLU N N 128.569 0.012 1 695 73 73 GLU H H 8.001 0.008 1 696 73 73 GLU HA H 4.612 0.020 1 697 73 73 GLU HB2 H 2.022 0.019 1 698 73 73 GLU HB3 H 2.022 0.019 1 699 73 73 GLU HG2 H 2.215 0.009 1 700 73 73 GLU HG3 H 2.215 0.009 1 701 73 73 GLU C C 174.430 0.10 1 702 73 73 GLU CA C 56.668 0.015 1 703 73 73 GLU CB C 34.358 0.015 1 704 73 73 GLU CG C 36.188 0.015 1 705 73 73 GLU N N 117.437 0.028 1 706 74 74 ILE H H 8.840 0.011 1 707 74 74 ILE HA H 4.744 0.018 1 708 74 74 ILE HB H 1.906 0.020 1 709 74 74 ILE HG12 H 1.035 0.014 1 710 74 74 ILE HG13 H 1.035 0.014 1 711 74 74 ILE HG2 H 0.784 0.029 1 712 74 74 ILE HD1 H 0.854 0.029 1 713 74 74 ILE C C 173.619 0.10 1 714 74 74 ILE CA C 62.292 0.015 1 715 74 74 ILE CB C 41.040 0.015 1 716 74 74 ILE CG1 C 27.505 0.015 1 717 74 74 ILE CG2 C 17.568 0.024 1 718 74 74 ILE CD1 C 14.476 0.015 1 719 74 74 ILE N N 123.435 0.020 1 720 75 75 ASP H H 9.325 0.013 1 721 75 75 ASP HA H 5.131 0.023 1 722 75 75 ASP HB2 H 3.002 0.018 2 723 75 75 ASP HB3 H 2.641 0.012 2 724 75 75 ASP C C 176.400 0.10 1 725 75 75 ASP CA C 52.111 0.015 1 726 75 75 ASP CB C 41.945 0.015 1 727 75 75 ASP N N 127.315 0.024 1 728 76 76 HIS H H 8.679 0.015 1 729 76 76 HIS HA H 3.969 0.014 1 730 76 76 HIS HB2 H 3.044 0.020 1 731 76 76 HIS HB3 H 3.044 0.020 1 732 76 76 HIS HD2 H 7.226 0.003 1 733 76 76 HIS C C 177.075 0.10 1 734 76 76 HIS CA C 59.500 0.015 1 735 76 76 HIS CB C 31.428 0.015 1 736 76 76 HIS CD2 C 118.747 0.10 1 737 76 76 HIS N N 122.947 0.049 1 738 76 76 HIS ND1 N 227.083 0.05 1 739 76 76 HIS NE2 N 166.651 0.05 1 740 77 77 ALA H H 8.040 0.009 1 741 77 77 ALA HA H 3.879 0.021 1 742 77 77 ALA HB H 1.293 0.024 1 743 77 77 ALA C C 178.045 0.10 1 744 77 77 ALA CA C 53.884 0.015 1 745 77 77 ALA CB C 18.720 0.027 1 746 77 77 ALA N N 119.598 0.040 1 747 78 78 ASN H H 7.128 0.010 1 748 78 78 ASN HA H 4.501 0.013 1 749 78 78 ASN HB2 H 2.681 0.020 2 750 78 78 ASN HB3 H 2.158 0.016 2 751 78 78 ASN HD21 H 6.950 0.010 2 752 78 78 ASN HD22 H 8.765 0.006 2 753 78 78 ASN C C 172.705 0.10 1 754 78 78 ASN CA C 51.835 0.015 1 755 78 78 ASN CB C 39.546 0.015 1 756 78 78 ASN N N 111.692 0.030 1 757 78 78 ASN ND2 N 118.531 0.024 1 758 79 79 PHE H H 6.864 0.004 1 759 79 79 PHE HA H 3.715 0.015 1 760 79 79 PHE HB2 H 2.758 0.011 1 761 79 79 PHE HB3 H 2.758 0.011 1 762 79 79 PHE HD1 H 6.630 0.017 3 763 79 79 PHE HD2 H 6.630 0.017 3 764 79 79 PHE HE1 H 6.632 0.005 3 765 79 79 PHE HE2 H 6.632 0.005 3 766 79 79 PHE C C 173.139 0.10 1 767 79 79 PHE CA C 56.623 0.015 1 768 79 79 PHE CB C 36.176 0.015 1 769 79 79 PHE CD1 C 131.190 0.10 1 770 79 79 PHE CD2 C 131.190 0.10 1 771 79 79 PHE N N 116.463 0.035 1 772 80 80 LYS H H 7.945 0.012 1 773 80 80 LYS HA H 5.786 0.016 1 774 80 80 LYS HB2 H 1.583 0.018 1 775 80 80 LYS HB3 H 1.583 0.018 1 776 80 80 LYS HG2 H 1.433 0.005 1 777 80 80 LYS HG3 H 1.433 0.005 1 778 80 80 LYS HD2 H 1.635 0.008 1 779 80 80 LYS HD3 H 1.635 0.008 1 780 80 80 LYS HE2 H 2.811 0.008 1 781 80 80 LYS HE3 H 2.811 0.008 1 782 80 80 LYS C C 174.341 0.10 1 783 80 80 LYS CA C 54.417 0.015 1 784 80 80 LYS CB C 37.103 0.015 1 785 80 80 LYS CG C 25.797 0.015 1 786 80 80 LYS CD C 29.462 0.015 1 787 80 80 LYS CE C 41.773 0.015 1 788 80 80 LYS N N 118.705 0.020 1 789 81 81 TYR H H 9.594 0.007 1 790 81 81 TYR HA H 5.630 0.027 1 791 81 81 TYR HB2 H 2.911 0.019 2 792 81 81 TYR HB3 H 3.128 0.017 2 793 81 81 TYR HD1 H 7.091 0.015 3 794 81 81 TYR HD2 H 7.091 0.015 3 795 81 81 TYR HE1 H 6.520 0.004 3 796 81 81 TYR HE2 H 6.520 0.004 3 797 81 81 TYR C C 173.950 0.10 1 798 81 81 TYR CA C 55.107 0.015 1 799 81 81 TYR CB C 44.066 0.015 1 800 81 81 TYR CD1 C 132.868 0.015 1 801 81 81 TYR CD2 C 132.868 0.015 1 802 81 81 TYR CE1 C 118.370 0.10 1 803 81 81 TYR CE2 C 118.370 0.10 1 804 81 81 TYR N N 128.701 0.028 1 805 82 82 CYS H H 9.028 0.014 1 806 82 82 CYS HA H 5.734 0.012 1 807 82 82 CYS HB2 H 2.835 0.012 2 808 82 82 CYS HB3 H 3.295 0.024 2 809 82 82 CYS C C 173.521 0.10 1 810 82 82 CYS CA C 55.318 0.015 1 811 82 82 CYS CB C 30.915 0.015 1 812 82 82 CYS N N 124.481 0.025 1 813 83 83 TYR H H 8.633 0.012 1 814 83 83 TYR HA H 5.257 0.018 1 815 83 83 TYR HB2 H 2.720 0.012 1 816 83 83 TYR HB3 H 2.720 0.012 1 817 83 83 TYR HD1 H 6.287 0.009 3 818 83 83 TYR HD2 H 6.287 0.009 3 819 83 83 TYR HE1 H 6.047 0.017 3 820 83 83 TYR HE2 H 6.047 0.017 3 821 83 83 TYR C C 171.816 0.10 1 822 83 83 TYR CA C 56.061 0.015 1 823 83 83 TYR CB C 41.013 0.015 1 824 83 83 TYR CD1 C 133.040 0.10 1 825 83 83 TYR CD2 C 133.040 0.10 1 826 83 83 TYR CE1 C 117.738 0.10 1 827 83 83 TYR CE2 C 117.738 0.10 1 828 83 83 TYR N N 122.759 0.038 1 829 84 84 SER H H 9.077 0.011 1 830 84 84 SER HA H 5.514 0.014 1 831 84 84 SER HB2 H 3.444 0.015 1 832 84 84 SER HB3 H 3.444 0.015 1 833 84 84 SER C C 173.906 0.10 1 834 84 84 SER CA C 56.789 0.015 1 835 84 84 SER CB C 66.528 0.015 1 836 84 84 SER N N 113.625 0.050 1 837 85 85 ILE H H 9.569 0.006 1 838 85 85 ILE HA H 4.747 0.018 1 839 85 85 ILE HB H 1.864 0.034 1 840 85 85 ILE HG2 H 1.061 0.005 1 841 85 85 ILE C C 176.493 0.10 1 842 85 85 ILE CA C 62.089 0.015 1 843 85 85 ILE CB C 38.548 0.015 1 844 85 85 ILE CG2 C 17.899 0.015 1 845 85 85 ILE CD1 C 14.245 0.015 1 846 85 85 ILE N N 124.758 0.033 1 847 86 86 ILE H H 8.045 0.011 1 848 86 86 ILE HA H 4.103 0.008 1 849 86 86 ILE HB H 1.705 0.015 1 850 86 86 ILE HG12 H 1.253 0.019 1 851 86 86 ILE HG13 H 1.253 0.019 1 852 86 86 ILE HG2 H 1.250 0.019 1 853 86 86 ILE HD1 H 0.876 0.016 1 854 86 86 ILE C C 176.117 0.10 1 855 86 86 ILE CA C 60.977 0.015 1 856 86 86 ILE CB C 39.753 0.015 1 857 86 86 ILE CG1 C 26.468 0.015 1 858 86 86 ILE CG2 C 19.035 0.015 1 859 86 86 ILE CD1 C 14.394 0.015 1 860 86 86 ILE N N 115.444 0.029 1 861 87 87 GLU H H 7.571 0.008 1 862 87 87 GLU HA H 4.392 0.005 1 863 87 87 GLU HB2 H 2.245 0.025 1 864 87 87 GLU HB3 H 2.265 0.002 1 865 87 87 GLU HG2 H 2.466 0.005 1 866 87 87 GLU HG3 H 2.466 0.005 1 867 87 87 GLU C C 175.029 0.10 1 868 87 87 GLU CA C 57.452 0.015 1 869 87 87 GLU CB C 34.992 0.015 1 870 87 87 GLU CG C 37.239 0.015 1 871 87 87 GLU N N 122.069 0.030 1 872 88 88 GLY H H 9.079 0.012 1 873 88 88 GLY HA2 H 3.865 0.013 2 874 88 88 GLY HA3 H 4.195 0.015 2 875 88 88 GLY C C 173.335 0.10 1 876 88 88 GLY CA C 44.598 0.015 1 877 88 88 GLY N N 113.132 0.031 1 878 90 90 PRO HA H 4.468 0.015 1 879 90 90 PRO HB2 H 2.014 0.014 2 880 90 90 PRO HB3 H 2.251 0.013 2 881 90 90 PRO HG2 H 2.018 0.019 2 882 90 90 PRO HG3 H 1.829 0.001 2 883 90 90 PRO HD2 H 3.649 0.005 1 884 90 90 PRO HD3 H 3.649 0.005 1 885 90 90 PRO C C 176.314 0.10 1 886 90 90 PRO CA C 63.464 0.015 1 887 90 90 PRO CB C 32.364 0.015 1 888 90 90 PRO CG C 26.799 0.015 1 889 90 90 PRO CD C 51.530 0.015 1 890 91 91 LEU H H 7.546 0.005 1 891 91 91 LEU HA H 4.117 0.031 1 892 91 91 LEU HB2 H 1.639 0.019 1 893 91 91 LEU HB3 H 1.639 0.019 1 894 91 91 LEU HG H 1.773 0.009 1 895 91 91 LEU HD1 H 0.687 0.014 2 896 91 91 LEU HD2 H 0.688 0.015 2 897 91 91 LEU C C 177.552 0.10 1 898 91 91 LEU CA C 56.379 0.015 1 899 91 91 LEU CB C 39.781 0.015 1 900 91 91 LEU CG C 26.954 0.015 1 901 91 91 LEU CD1 C 22.538 0.015 2 902 91 91 LEU CD2 C 24.978 0.015 2 903 91 91 LEU N N 118.626 0.026 1 904 92 92 GLY H H 7.721 0.005 1 905 92 92 GLY HA2 H 4.079 0.014 2 906 92 92 GLY HA3 H 3.870 0.009 2 907 92 92 GLY C C 174.463 0.10 1 908 92 92 GLY CA C 46.339 0.015 1 909 92 92 GLY N N 105.320 0.031 1 910 93 93 HIS HA H 3.471 0.009 1 911 93 93 HIS HB2 H 3.208 0.007 1 912 93 93 HIS HB3 H 3.208 0.007 1 913 93 93 HIS HD2 H 7.049 0.001 1 914 93 93 HIS HE1 H 7.870 0.005 1 915 93 93 HIS C C 176.687 0.10 1 916 93 93 HIS CA C 57.197 0.015 1 917 93 93 HIS CB C 30.973 0.015 1 918 93 93 HIS CD2 C 119.518 0.10 1 919 93 93 HIS CE1 C 138.841 0.015 1 920 93 93 HIS ND1 N 215.270 0.05 1 921 93 93 HIS NE2 N 166.976 0.05 1 922 94 94 THR H H 7.945 0.027 1 923 94 94 THR HA H 4.398 0.008 1 924 94 94 THR HB H 4.280 0.019 1 925 94 94 THR HG2 H 1.046 0.021 1 926 94 94 THR C C 174.009 0.10 1 927 94 94 THR CA C 62.349 0.015 1 928 94 94 THR CB C 69.756 0.015 1 929 94 94 THR CG2 C 22.031 0.006 1 930 94 94 THR N N 108.766 0.05 1 931 95 95 LEU H H 7.783 0.011 1 932 95 95 LEU HA H 4.944 0.015 1 933 95 95 LEU HB2 H 1.937 0.016 1 934 95 95 LEU HB3 H 1.937 0.016 1 935 95 95 LEU HG H 1.387 0.013 1 936 95 95 LEU HD1 H 1.023 0.019 1 937 95 95 LEU HD2 H 1.023 0.019 1 938 95 95 LEU C C 175.469 0.10 1 939 95 95 LEU CA C 54.350 0.015 1 940 95 95 LEU CB C 44.070 0.015 1 941 95 95 LEU CG C 25.574 0.015 1 942 95 95 LEU CD1 C 25.574 0.001 1 943 95 95 LEU CD2 C 25.574 0.001 1 944 95 95 LEU N N 121.366 0.034 1 945 96 96 GLU H H 9.149 0.010 1 946 96 96 GLU HA H 4.312 0.008 1 947 96 96 GLU HB2 H 1.897 0.009 1 948 96 96 GLU HB3 H 1.897 0.009 1 949 96 96 GLU HG2 H 2.130 0.013 1 950 96 96 GLU HG3 H 2.130 0.013 1 951 96 96 GLU C C 176.069 0.10 1 952 96 96 GLU CA C 57.169 0.015 1 953 96 96 GLU CB C 31.807 0.015 1 954 96 96 GLU CG C 36.216 0.015 1 955 96 96 GLU N N 122.106 0.015 1 956 97 97 LYS H H 7.627 0.010 1 957 97 97 LYS HA H 4.703 0.005 1 958 97 97 LYS C C 174.113 0.10 1 959 97 97 LYS CA C 56.617 0.015 1 960 97 97 LYS CB C 35.067 0.015 1 961 97 97 LYS CG C 24.145 0.015 1 962 97 97 LYS CD C 29.214 0.015 1 963 97 97 LYS N N 114.199 0.048 1 964 98 98 ILE H H 7.572 0.010 1 965 98 98 ILE HA H 4.755 0.005 1 966 98 98 ILE HG2 H -0.173 0.008 1 967 98 98 ILE HD1 H 0.720 0.005 1 968 98 98 ILE C C 174.937 0.10 1 969 98 98 ILE CA C 60.820 0.015 1 970 98 98 ILE CB C 41.862 0.015 1 971 98 98 ILE CG1 C 27.269 0.015 1 972 98 98 ILE CG2 C 16.089 0.015 1 973 98 98 ILE CD1 C 14.707 0.015 1 974 98 98 ILE N N 121.760 0.065 1 975 99 99 SER H H 9.300 0.009 1 976 99 99 SER HA H 4.999 0.021 1 977 99 99 SER HB2 H 3.889 0.013 1 978 99 99 SER HB3 H 3.889 0.013 1 979 99 99 SER C C 171.849 0.10 1 980 99 99 SER CA C 56.996 0.015 1 981 99 99 SER CB C 65.257 0.015 1 982 99 99 SER N N 123.129 0.046 1 983 100 100 TYR H H 9.038 0.011 1 984 100 100 TYR HA H 5.388 0.013 1 985 100 100 TYR HB2 H 2.437 0.032 2 986 100 100 TYR HB3 H 1.927 0.022 2 987 100 100 TYR HD1 H 6.392 0.008 3 988 100 100 TYR HD2 H 6.392 0.008 3 989 100 100 TYR HE1 H 6.492 0.013 3 990 100 100 TYR HE2 H 6.492 0.013 3 991 100 100 TYR C C 176.085 0.10 1 992 100 100 TYR CA C 56.983 0.015 1 993 100 100 TYR CB C 42.419 0.015 1 994 100 100 TYR CD1 C 133.165 0.015 1 995 100 100 TYR CD2 C 133.165 0.015 1 996 100 100 TYR CE1 C 117.538 0.015 1 997 100 100 TYR CE2 C 117.538 0.015 1 998 100 100 TYR N N 121.407 0.043 1 999 101 101 GLU H H 8.921 0.010 1 1000 101 101 GLU HA H 5.154 0.006 1 1001 101 101 GLU HB2 H 2.028 0.014 2 1002 101 101 GLU HB3 H 2.027 0.013 2 1003 101 101 GLU HG2 H 2.148 0.006 1 1004 101 101 GLU HG3 H 2.148 0.006 1 1005 101 101 GLU C C 174.803 0.10 1 1006 101 101 GLU CA C 55.296 0.015 1 1007 101 101 GLU CB C 32.736 0.015 1 1008 101 101 GLU CG C 36.700 0.015 1 1009 101 101 GLU N N 122.199 0.003 1 1010 102 102 ILE H H 9.708 0.015 1 1011 102 102 ILE HA H 4.977 0.011 1 1012 102 102 ILE HB H 2.280 0.014 1 1013 102 102 ILE HG12 H 1.391 0.011 1 1014 102 102 ILE HG13 H 1.391 0.011 1 1015 102 102 ILE HG2 H 1.008 0.012 1 1016 102 102 ILE HD1 H 0.996 0.010 1 1017 102 102 ILE C C 174.149 0.10 1 1018 102 102 ILE CA C 60.729 0.015 1 1019 102 102 ILE CB C 40.296 0.015 1 1020 102 102 ILE CG1 C 28.596 0.015 1 1021 102 102 ILE CG2 C 17.645 0.015 1 1022 102 102 ILE CD1 C 14.588 0.015 1 1023 102 102 ILE N N 128.101 0.022 1 1024 103 103 LYS H H 9.073 0.010 1 1025 103 103 LYS HA H 5.583 0.009 1 1026 103 103 LYS HB2 H 2.022 0.012 2 1027 103 103 LYS HB3 H 1.790 0.020 2 1028 103 103 LYS HG2 H 1.426 0.009 1 1029 103 103 LYS HG3 H 1.426 0.009 1 1030 103 103 LYS HD2 H 1.546 0.016 1 1031 103 103 LYS HD3 H 1.546 0.016 1 1032 103 103 LYS HE2 H 2.979 0.005 1 1033 103 103 LYS HE3 H 2.979 0.005 1 1034 103 103 LYS C C 175.698 0.10 1 1035 103 103 LYS CA C 54.587 0.015 1 1036 103 103 LYS CB C 36.212 0.015 1 1037 103 103 LYS CG C 25.352 0.015 1 1038 103 103 LYS CD C 29.334 0.015 1 1039 103 103 LYS CE C 42.213 0.015 1 1040 103 103 LYS N N 127.359 0.017 1 1041 104 104 MET H H 8.648 0.010 1 1042 104 104 MET HA H 5.520 0.009 1 1043 104 104 MET HB2 H 2.030 0.019 1 1044 104 104 MET HB3 H 2.030 0.019 1 1045 104 104 MET HG2 H 2.474 0.005 2 1046 104 104 MET HG3 H 2.690 0.005 2 1047 104 104 MET C C 173.838 0.10 1 1048 104 104 MET CA C 54.165 0.015 1 1049 104 104 MET CB C 34.916 0.015 1 1050 104 104 MET CG C 33.443 0.015 1 1051 104 104 MET N N 122.730 0.025 1 1052 105 105 ALA H H 8.620 0.012 1 1053 105 105 ALA HA H 4.721 0.005 1 1054 105 105 ALA HB H 1.409 0.018 1 1055 105 105 ALA C C 176.022 0.10 1 1056 105 105 ALA CA C 50.438 0.015 1 1057 105 105 ALA CB C 22.851 0.015 1 1058 105 105 ALA N N 121.664 0.036 1 1059 106 106 ALA H H 8.858 0.007 1 1060 106 106 ALA HA H 4.286 0.013 1 1061 106 106 ALA HB H 1.404 0.013 1 1062 106 106 ALA C C 177.319 0.10 1 1063 106 106 ALA CA C 52.425 0.015 1 1064 106 106 ALA CB C 18.433 0.018 1 1065 106 106 ALA N N 123.174 0.003 1 1066 107 107 ALA H H 7.978 0.006 1 1067 107 107 ALA HA H 4.289 0.015 1 1068 107 107 ALA HB H 1.174 0.013 1 1069 107 107 ALA C C 176.462 0.10 1 1070 107 107 ALA CA C 50.227 0.015 1 1071 107 107 ALA CB C 18.167 0.024 1 1072 107 107 ALA N N 126.100 0.024 1 1073 108 108 PRO HA H 4.261 0.015 1 1074 108 108 PRO HB2 H 2.223 0.013 1 1075 108 108 PRO HB3 H 2.223 0.013 1 1076 108 108 PRO HG2 H 2.027 0.011 1 1077 108 108 PRO HG3 H 2.027 0.011 1 1078 108 108 PRO HD2 H 3.762 0.013 1 1079 108 108 PRO HD3 H 3.762 0.013 1 1080 108 108 PRO C C 176.182 0.10 1 1081 108 108 PRO CA C 64.675 0.015 1 1082 108 108 PRO CB C 31.684 0.015 1 1083 108 108 PRO CG C 27.283 0.015 1 1084 108 108 PRO CD C 50.348 0.015 1 1085 109 109 HIS H H 7.516 0.008 1 1086 109 109 HIS HA H 5.123 0.000 1 1087 109 109 HIS HB2 H 3.039 0.012 1 1088 109 109 HIS HB3 H 3.039 0.012 1 1089 109 109 HIS HD2 H 6.990 0.006 1 1090 109 109 HIS HE1 H 7.861 0.005 1 1091 109 109 HIS C C 175.890 0.10 1 1092 109 109 HIS CA C 55.421 0.015 1 1093 109 109 HIS CB C 32.083 0.015 1 1094 109 109 HIS CD2 C 120.243 0.10 1 1095 109 109 HIS CE1 C 138.781 0.015 1 1096 109 109 HIS N N 113.056 0.017 1 1097 109 109 HIS ND1 N 208.913 0.05 1 1098 109 109 HIS NE2 N 170.374 0.05 1 1099 110 110 GLY HA2 H 3.758 0.015 2 1100 110 110 GLY HA3 H 4.238 0.022 2 1101 110 110 GLY C C 175.305 0.10 1 1102 110 110 GLY CA C 45.736 0.015 1 1103 111 111 GLY H H 8.376 0.010 1 1104 111 111 GLY HA2 H 4.011 0.016 1 1105 111 111 GLY HA3 H 4.011 0.016 1 1106 111 111 GLY C C 174.046 0.10 1 1107 111 111 GLY CA C 45.838 0.015 1 1108 111 111 GLY N N 108.217 0.045 1 1109 112 112 GLY H H 8.063 0.007 1 1110 112 112 GLY HA2 H 3.777 0.013 2 1111 112 112 GLY HA3 H 4.150 0.010 2 1112 112 112 GLY C C 174.923 0.10 1 1113 112 112 GLY CA C 44.155 0.015 1 1114 112 112 GLY N N 107.214 0.028 1 1115 113 113 SER H H 8.988 0.008 1 1116 113 113 SER HA H 5.468 0.012 1 1117 113 113 SER HB2 H 3.486 0.011 2 1118 113 113 SER HB3 H 3.362 0.016 2 1119 113 113 SER C C 173.796 0.10 1 1120 113 113 SER CA C 58.812 0.015 1 1121 113 113 SER CB C 67.839 0.015 1 1122 113 113 SER N N 118.060 0.021 1 1123 114 114 ILE H H 9.059 0.012 1 1124 114 114 ILE HA H 4.524 0.013 1 1125 114 114 ILE HB H 1.657 0.017 1 1126 114 114 ILE HG12 H 1.028 0.008 1 1127 114 114 ILE HG13 H 1.028 0.008 1 1128 114 114 ILE HG2 H 1.022 0.009 1 1129 114 114 ILE HD1 H 0.855 0.011 1 1130 114 114 ILE C C 174.753 0.10 1 1131 114 114 ILE CA C 60.525 0.015 1 1132 114 114 ILE CB C 40.039 0.015 1 1133 114 114 ILE CG1 C 27.352 0.015 1 1134 114 114 ILE CG2 C 17.752 0.032 1 1135 114 114 ILE CD1 C 13.104 0.041 1 1136 114 114 ILE N N 122.275 0.024 1 1137 115 115 LEU H H 9.129 0.005 1 1138 115 115 LEU HA H 5.035 0.013 1 1139 115 115 LEU HB2 H 1.181 0.010 1 1140 115 115 LEU HB3 H 1.181 0.010 1 1141 115 115 LEU HG H 1.184 0.010 1 1142 115 115 LEU HD1 H 0.419 0.015 1 1143 115 115 LEU HD2 H 0.419 0.015 1 1144 115 115 LEU C C 174.596 0.10 1 1145 115 115 LEU CA C 54.106 0.015 1 1146 115 115 LEU CB C 44.197 0.015 1 1147 115 115 LEU CG C 28.512 0.015 1 1148 115 115 LEU CD1 C 25.037 0.015 1 1149 115 115 LEU CD2 C 25.037 0.015 1 1150 115 115 LEU N N 128.526 0.017 1 1151 116 116 LYS H H 8.954 0.012 1 1152 116 116 LYS HA H 5.039 0.015 1 1153 116 116 LYS HB2 H 1.789 0.018 1 1154 116 116 LYS HB3 H 1.789 0.018 1 1155 116 116 LYS HG2 H 1.406 0.019 1 1156 116 116 LYS HG3 H 1.406 0.019 1 1157 116 116 LYS HD2 H 1.622 0.022 1 1158 116 116 LYS HD3 H 1.622 0.022 1 1159 116 116 LYS HE2 H 2.839 0.005 1 1160 116 116 LYS HE3 H 2.839 0.005 1 1161 116 116 LYS C C 175.489 0.10 1 1162 116 116 LYS CA C 55.084 0.015 1 1163 116 116 LYS CB C 34.860 0.015 1 1164 116 116 LYS CG C 24.945 0.015 1 1165 116 116 LYS CD C 29.173 0.015 1 1166 116 116 LYS CE C 41.955 0.015 1 1167 116 116 LYS N N 124.417 0.014 1 1168 117 117 ILE H H 8.860 0.007 1 1169 117 117 ILE HA H 5.203 0.015 1 1170 117 117 ILE HB H 1.809 0.009 1 1171 117 117 ILE HG12 H 0.854 0.008 1 1172 117 117 ILE HG13 H 0.854 0.008 1 1173 117 117 ILE HG2 H 1.040 0.009 1 1174 117 117 ILE HD1 H 1.005 0.016 1 1175 117 117 ILE C C 176.356 0.10 1 1176 117 117 ILE CA C 60.373 0.015 1 1177 117 117 ILE CB C 41.101 0.015 1 1178 117 117 ILE CG1 C 27.988 0.015 1 1179 117 117 ILE CG2 C 17.463 0.015 1 1180 117 117 ILE CD1 C 13.766 0.015 1 1181 117 117 ILE N N 125.558 0.013 1 1182 118 118 THR H H 9.559 0.006 1 1183 118 118 THR HA H 5.279 0.015 1 1184 118 118 THR HB H 4.050 0.027 1 1185 118 118 THR HG2 H 1.147 0.013 1 1186 118 118 THR C C 173.968 0.10 1 1187 118 118 THR CA C 61.853 0.015 1 1188 118 118 THR CB C 69.818 0.015 1 1189 118 118 THR CG2 C 21.433 0.023 1 1190 118 118 THR N N 128.000 0.018 1 1191 119 119 SER H H 9.284 0.010 1 1192 119 119 SER HA H 4.991 0.018 1 1193 119 119 SER HB2 H 3.503 0.011 1 1194 119 119 SER HB3 H 3.503 0.011 1 1195 119 119 SER C C 172.720 0.10 1 1196 119 119 SER CA C 56.617 0.006 1 1197 119 119 SER CB C 65.181 0.042 1 1198 119 119 SER N N 123.353 0.033 1 1199 120 120 LYS H H 9.027 0.012 1 1200 120 120 LYS HA H 5.134 0.015 1 1201 120 120 LYS HB2 H 1.245 0.022 2 1202 120 120 LYS HB3 H 1.631 0.010 2 1203 120 120 LYS HG2 H 1.150 0.012 1 1204 120 120 LYS HG3 H 1.150 0.012 1 1205 120 120 LYS HD2 H 1.633 0.012 1 1206 120 120 LYS HD3 H 1.633 0.012 1 1207 120 120 LYS HE2 H 2.901 0.009 1 1208 120 120 LYS HE3 H 2.901 0.009 1 1209 120 120 LYS C C 174.401 0.10 1 1210 120 120 LYS CA C 54.909 0.015 1 1211 120 120 LYS CB C 34.433 0.015 1 1212 120 120 LYS CG C 24.880 0.015 1 1213 120 120 LYS CD C 29.305 0.015 1 1214 120 120 LYS CE C 41.921 0.015 1 1215 120 120 LYS N N 123.392 0.072 1 1216 121 121 TYR H H 9.604 0.008 1 1217 121 121 TYR HA H 4.503 0.013 1 1218 121 121 TYR HB2 H 3.254 0.016 2 1219 121 121 TYR HB3 H 2.743 0.024 2 1220 121 121 TYR HD1 H 7.142 0.007 1 1221 121 121 TYR HD2 H 7.142 0.007 1 1222 121 121 TYR HE1 H 6.759 0.016 1 1223 121 121 TYR HE2 H 6.759 0.016 1 1224 121 121 TYR C C 174.708 0.10 1 1225 121 121 TYR CA C 57.891 0.015 1 1226 121 121 TYR CB C 39.855 0.015 1 1227 121 121 TYR CD1 C 133.492 0.10 1 1228 121 121 TYR CD2 C 133.492 0.10 1 1229 121 121 TYR CE1 C 117.898 0.10 1 1230 121 121 TYR CE2 C 117.898 0.10 1 1231 121 121 TYR N N 125.534 0.018 1 1232 122 122 HIS H H 8.552 0.011 1 1233 122 122 HIS HA H 5.324 0.007 1 1234 122 122 HIS HB2 H 3.253 0.013 1 1235 122 122 HIS HB3 H 3.253 0.013 1 1236 122 122 HIS HD2 H 6.696 0.014 1 1237 122 122 HIS HE1 H 7.570 0.015 1 1238 122 122 HIS C C 175.857 0.10 1 1239 122 122 HIS CA C 54.914 0.015 1 1240 122 122 HIS CB C 30.503 0.015 1 1241 122 122 HIS CD2 C 121.594 0.10 1 1242 122 122 HIS CE1 C 137.666 0.10 1 1243 122 122 HIS N N 123.745 0.036 1 1244 122 122 HIS ND1 N 204.432 0.05 1 1245 122 122 HIS NE2 N 190.843 0.05 1 1246 123 123 THR H H 9.353 0.012 1 1247 123 123 THR HA H 5.105 0.011 1 1248 123 123 THR HB H 4.351 0.013 1 1249 123 123 THR HG2 H 1.150 0.013 1 1250 123 123 THR C C 175.040 0.10 1 1251 123 123 THR CA C 59.974 0.015 1 1252 123 123 THR CB C 70.671 0.015 1 1253 123 123 THR CG2 C 22.559 0.010 1 1254 123 123 THR N N 115.943 0.024 1 1255 124 124 LYS H H 8.543 0.012 1 1256 124 124 LYS HA H 4.427 0.017 1 1257 124 124 LYS HB2 H 1.622 0.023 1 1258 124 124 LYS HB3 H 1.622 0.023 1 1259 124 124 LYS HG2 H 1.381 0.010 1 1260 124 124 LYS HG3 H 1.381 0.010 1 1261 124 124 LYS HD2 H 1.637 0.013 1 1262 124 124 LYS HD3 H 1.637 0.013 1 1263 124 124 LYS HE2 H 2.868 0.014 1 1264 124 124 LYS HE3 H 2.868 0.014 1 1265 124 124 LYS C C 177.542 0.10 1 1266 124 124 LYS CA C 55.998 0.015 1 1267 124 124 LYS CB C 33.605 0.015 1 1268 124 124 LYS CG C 25.757 0.015 1 1269 124 124 LYS CD C 29.274 0.015 1 1270 124 124 LYS CE C 42.068 0.015 1 1271 124 124 LYS N N 121.266 0.031 1 1272 125 125 GLY H H 8.901 0.002 1 1273 125 125 GLY HA2 H 4.779 0.005 1 1274 125 125 GLY HA3 H 4.779 0.005 1 1275 125 125 GLY C C 174.440 0.10 1 1276 125 125 GLY CA C 46.785 0.015 1 1277 125 125 GLY N N 113.956 0.041 1 1278 126 126 ASN HA H 4.885 0.002 1 1279 126 126 ASN HB2 H 2.821 0.006 2 1280 126 126 ASN HB3 H 2.975 0.002 2 1281 126 126 ASN HD21 H 6.937 0.008 2 1282 126 126 ASN HD22 H 7.617 0.002 2 1283 126 126 ASN C C 175.267 0.10 1 1284 126 126 ASN CA C 52.491 0.015 1 1285 126 126 ASN CB C 38.242 0.015 1 1286 126 126 ASN CG C 177.783 0.10 1 1287 126 126 ASN ND2 N 112.609 0.006 1 1288 127 127 ALA H H 7.744 0.011 1 1289 127 127 ALA HA H 4.376 0.019 1 1290 127 127 ALA HB H 1.620 0.023 1 1291 127 127 ALA C C 177.456 0.10 1 1292 127 127 ALA CA C 52.888 0.015 1 1293 127 127 ALA CB C 20.015 0.015 1 1294 127 127 ALA N N 122.481 0.006 1 1295 128 128 SER H H 8.478 0.014 1 1296 128 128 SER HA H 4.463 0.005 1 1297 128 128 SER HB2 H 3.660 0.016 1 1298 128 128 SER HB3 H 3.660 0.016 1 1299 128 128 SER C C 173.114 0.10 1 1300 128 128 SER CA C 56.613 0.015 1 1301 128 128 SER CB C 64.657 0.015 1 1302 128 128 SER N N 116.170 0.038 1 1303 129 129 ILE H H 7.139 0.011 1 1304 129 129 ILE HA H 4.262 0.011 1 1305 129 129 ILE HB H 1.264 0.004 1 1306 129 129 ILE HG12 H 1.264 0.007 1 1307 129 129 ILE HG13 H 1.264 0.007 1 1308 129 129 ILE HG2 H 0.751 0.019 1 1309 129 129 ILE HD1 H 0.936 0.036 1 1310 129 129 ILE C C 174.660 0.10 1 1311 129 129 ILE CA C 58.540 0.015 1 1312 129 129 ILE CB C 39.416 0.015 1 1313 129 129 ILE CG1 C 26.951 0.015 1 1314 129 129 ILE CG2 C 17.483 0.053 1 1315 129 129 ILE CD1 C 13.221 0.015 1 1316 129 129 ILE N N 118.845 0.029 1 1317 130 130 SER H H 8.535 0.009 1 1318 130 130 SER HA H 4.457 0.013 1 1319 130 130 SER HB2 H 4.227 0.014 2 1320 130 130 SER HB3 H 3.925 0.012 2 1321 130 130 SER C C 174.962 0.10 1 1322 130 130 SER CA C 57.446 0.015 1 1323 130 130 SER CB C 64.933 0.015 1 1324 130 130 SER N N 122.174 0.033 1 1325 131 131 GLU H H 8.940 0.006 1 1326 131 131 GLU HA H 3.848 0.010 1 1327 131 131 GLU HG2 H 2.273 0.013 1 1328 131 131 GLU HG3 H 2.273 0.013 1 1329 131 131 GLU C C 179.068 0.10 1 1330 131 131 GLU CA C 59.444 0.015 1 1331 131 131 GLU CB C 29.316 0.015 1 1332 131 131 GLU CG C 36.496 0.015 1 1333 131 131 GLU N N 123.493 0.047 1 1334 132 132 GLU H H 8.691 0.011 1 1335 132 132 GLU HA H 3.914 0.020 1 1336 132 132 GLU HB2 H 1.993 0.011 1 1337 132 132 GLU HB3 H 1.993 0.011 1 1338 132 132 GLU HG2 H 2.345 0.001 1 1339 132 132 GLU HG3 H 2.345 0.001 1 1340 132 132 GLU C C 179.237 0.10 1 1341 132 132 GLU CA C 59.848 0.015 1 1342 132 132 GLU CB C 29.138 0.015 1 1343 132 132 GLU CG C 36.646 0.015 1 1344 132 132 GLU N N 118.621 0.027 1 1345 133 133 GLU H H 7.669 0.011 1 1346 133 133 GLU HA H 4.076 0.007 1 1347 133 133 GLU HB2 H 2.155 0.015 1 1348 133 133 GLU HB3 H 2.155 0.015 1 1349 133 133 GLU HG2 H 2.248 0.006 1 1350 133 133 GLU HG3 H 2.248 0.006 1 1351 133 133 GLU C C 179.638 0.10 1 1352 133 133 GLU CA C 59.182 0.015 1 1353 133 133 GLU CB C 29.658 0.015 1 1354 133 133 GLU CG C 36.860 0.015 1 1355 133 133 GLU N N 121.123 0.040 1 1356 134 134 ILE H H 7.568 0.006 1 1357 134 134 ILE HA H 3.486 0.021 1 1358 134 134 ILE HB H 1.629 0.015 1 1359 134 134 ILE HG12 H 0.994 0.024 2 1360 134 134 ILE HG13 H 0.485 0.025 2 1361 134 134 ILE HG2 H 0.336 0.007 1 1362 134 134 ILE HD1 H 0.041 0.027 1 1363 134 134 ILE C C 178.869 0.10 1 1364 134 134 ILE CA C 63.695 0.015 1 1365 134 134 ILE CB C 37.268 0.015 1 1366 134 134 ILE CG1 C 27.460 0.015 1 1367 134 134 ILE CG2 C 16.690 0.003 1 1368 134 134 ILE CD1 C 11.963 0.035 1 1369 134 134 ILE N N 121.604 0.041 1 1370 135 135 LYS H H 8.148 0.008 1 1371 135 135 LYS HA H 3.852 0.010 1 1372 135 135 LYS HB2 H 1.867 0.008 1 1373 135 135 LYS HB3 H 1.867 0.008 1 1374 135 135 LYS HG2 H 1.401 0.009 1 1375 135 135 LYS HG3 H 1.401 0.009 1 1376 135 135 LYS HD2 H 1.633 0.014 1 1377 135 135 LYS HD3 H 1.633 0.014 1 1378 135 135 LYS HE2 H 2.935 0.009 1 1379 135 135 LYS HE3 H 2.935 0.009 1 1380 135 135 LYS C C 178.545 0.10 1 1381 135 135 LYS CA C 59.829 0.015 1 1382 135 135 LYS CB C 32.512 0.015 1 1383 135 135 LYS CG C 25.029 0.015 1 1384 135 135 LYS CD C 29.346 0.015 1 1385 135 135 LYS CE C 41.955 0.015 1 1386 135 135 LYS N N 121.113 0.036 1 1387 136 136 ALA H H 8.024 0.004 1 1388 136 136 ALA HA H 4.217 0.007 1 1389 136 136 ALA HB H 1.515 0.008 1 1390 136 136 ALA C C 181.220 0.10 1 1391 136 136 ALA CA C 54.994 0.015 1 1392 136 136 ALA CB C 18.017 0.015 1 1393 136 136 ALA N N 121.052 0.032 1 1394 137 137 GLY H H 8.089 0.011 1 1395 137 137 GLY HA2 H 3.989 0.004 1 1396 137 137 GLY HA3 H 3.989 0.004 1 1397 137 137 GLY C C 177.115 0.10 1 1398 137 137 GLY CA C 47.305 0.015 1 1399 137 137 GLY N N 106.367 0.009 1 1400 138 138 LYS H H 8.190 0.012 1 1401 138 138 LYS HA H 4.223 0.007 1 1402 138 138 LYS HB2 H 1.946 0.008 1 1403 138 138 LYS HB3 H 1.946 0.008 1 1404 138 138 LYS HG2 H 1.399 0.007 1 1405 138 138 LYS HG3 H 1.399 0.007 1 1406 138 138 LYS HD2 H 1.617 0.009 1 1407 138 138 LYS HD3 H 1.617 0.009 1 1408 138 138 LYS HE2 H 2.890 0.005 1 1409 138 138 LYS HE3 H 2.890 0.005 1 1410 138 138 LYS C C 179.792 0.10 1 1411 138 138 LYS CA C 59.546 0.015 1 1412 138 138 LYS CB C 32.840 0.015 1 1413 138 138 LYS CG C 25.096 0.015 1 1414 138 138 LYS CD C 29.920 0.015 1 1415 138 138 LYS CE C 41.914 0.015 1 1416 138 138 LYS N N 124.487 0.023 1 1417 139 139 GLU H H 8.367 0.011 1 1418 139 139 GLU HA H 4.148 0.007 1 1419 139 139 GLU HB2 H 2.133 0.011 1 1420 139 139 GLU HB3 H 2.133 0.011 1 1421 139 139 GLU HG2 H 2.472 0.012 2 1422 139 139 GLU HG3 H 2.295 0.005 2 1423 139 139 GLU C C 180.092 0.10 1 1424 139 139 GLU CA C 59.284 0.015 1 1425 139 139 GLU CB C 29.568 0.015 1 1426 139 139 GLU CG C 36.492 0.015 1 1427 139 139 GLU N N 120.234 0.024 1 1428 140 140 LYS H H 8.192 0.011 1 1429 140 140 LYS HA H 4.156 0.009 1 1430 140 140 LYS HB2 H 1.994 0.012 1 1431 140 140 LYS HB3 H 1.994 0.012 1 1432 140 140 LYS HG2 H 1.572 0.013 1 1433 140 140 LYS HG3 H 1.572 0.013 1 1434 140 140 LYS HD2 H 1.659 0.008 2 1435 140 140 LYS HD3 H 2.001 0.015 2 1436 140 140 LYS HE2 H 2.890 0.010 1 1437 140 140 LYS HE3 H 2.890 0.010 1 1438 140 140 LYS C C 179.186 0.10 1 1439 140 140 LYS CA C 59.341 0.015 1 1440 140 140 LYS CB C 32.654 0.015 1 1441 140 140 LYS CG C 25.370 0.015 1 1442 140 140 LYS CD C 29.239 0.015 1 1443 140 140 LYS CE C 42.010 0.015 1 1444 140 140 LYS N N 121.538 0.037 1 1445 141 141 ALA H H 7.833 0.011 1 1446 141 141 ALA HA H 4.105 0.006 1 1447 141 141 ALA HB H 1.519 0.012 1 1448 141 141 ALA C C 180.101 0.10 1 1449 141 141 ALA CA C 55.149 0.015 1 1450 141 141 ALA CB C 18.043 0.015 1 1451 141 141 ALA N N 121.947 0.044 1 1452 142 142 ALA H H 8.242 0.012 1 1453 142 142 ALA HA H 4.246 0.012 1 1454 142 142 ALA HB H 1.570 0.008 1 1455 142 142 ALA C C 180.754 0.10 1 1456 142 142 ALA CA C 55.121 0.015 1 1457 142 142 ALA CB C 18.191 0.015 1 1458 142 142 ALA N N 121.153 0.019 1 1459 143 143 GLY H H 8.249 0.013 1 1460 143 143 GLY HA2 H 3.916 0.009 1 1461 143 143 GLY HA3 H 3.916 0.009 1 1462 143 143 GLY C C 176.939 0.10 1 1463 143 143 GLY CA C 46.890 0.015 1 1464 143 143 GLY N N 105.707 0.012 1 1465 144 144 LEU H H 7.796 0.007 1 1466 144 144 LEU HA H 3.988 0.007 1 1467 144 144 LEU HB2 H 1.783 0.015 2 1468 144 144 LEU HB3 H 1.364 0.004 2 1469 144 144 LEU HG H 1.379 0.011 1 1470 144 144 LEU HD1 H 0.631 0.011 1 1471 144 144 LEU HD2 H 0.631 0.011 1 1472 144 144 LEU C C 178.072 0.10 1 1473 144 144 LEU CA C 57.915 0.015 1 1474 144 144 LEU CB C 41.285 0.015 1 1475 144 144 LEU CG C 27.134 0.015 1 1476 144 144 LEU CD1 C 23.821 0.050 2 1477 144 144 LEU CD2 C 23.958 0.015 2 1478 144 144 LEU N N 124.556 0.034 1 1479 145 145 PHE H H 7.917 0.006 1 1480 145 145 PHE HA H 3.774 0.012 1 1481 145 145 PHE HB2 H 2.971 0.013 1 1482 145 145 PHE HB3 H 2.971 0.013 1 1483 145 145 PHE HD1 H 6.558 0.005 3 1484 145 145 PHE HD2 H 6.558 0.005 3 1485 145 145 PHE HE1 H 6.786 0.005 3 1486 145 145 PHE HE2 H 6.786 0.005 3 1487 145 145 PHE C C 177.320 0.10 1 1488 145 145 PHE CA C 61.992 0.015 1 1489 145 145 PHE CB C 38.114 0.015 1 1490 145 145 PHE CD1 C 131.233 0.015 1 1491 145 145 PHE CD2 C 131.233 0.015 1 1492 145 145 PHE CE1 C 130.366 0.015 1 1493 145 145 PHE CE2 C 130.366 0.015 1 1494 145 145 PHE N N 117.887 0.032 1 1495 146 146 LYS H H 8.204 0.006 1 1496 146 146 LYS HA H 3.825 0.018 1 1497 146 146 LYS HB2 H 1.908 0.006 1 1498 146 146 LYS HB3 H 1.908 0.006 1 1499 146 146 LYS HG2 H 1.633 0.008 1 1500 146 146 LYS HG3 H 1.633 0.008 1 1501 146 146 LYS HD2 H 1.764 0.005 1 1502 146 146 LYS HD3 H 1.764 0.005 1 1503 146 146 LYS HE2 H 2.981 0.010 1 1504 146 146 LYS HE3 H 2.981 0.010 1 1505 146 146 LYS C C 179.316 0.10 1 1506 146 146 LYS CA C 58.753 0.015 1 1507 146 146 LYS CB C 31.958 0.015 1 1508 146 146 LYS CG C 24.958 0.015 1 1509 146 146 LYS CD C 28.569 0.015 1 1510 146 146 LYS CE C 42.157 0.015 1 1511 146 146 LYS N N 117.545 0.030 1 1512 147 147 ALA H H 7.780 0.006 1 1513 147 147 ALA HA H 4.262 0.013 1 1514 147 147 ALA HB H 1.540 0.009 1 1515 147 147 ALA C C 180.905 0.10 1 1516 147 147 ALA CA C 54.889 0.015 1 1517 147 147 ALA CB C 17.999 0.015 1 1518 147 147 ALA N N 122.502 0.029 1 1519 148 148 VAL H H 8.044 0.013 1 1520 148 148 VAL HA H 3.498 0.020 1 1521 148 148 VAL HB H 2.004 0.017 1 1522 148 148 VAL HG1 H 0.839 0.021 2 1523 148 148 VAL HG2 H 0.842 0.018 2 1524 148 148 VAL C C 176.994 0.10 1 1525 148 148 VAL CA C 66.913 0.015 1 1526 148 148 VAL CB C 31.293 0.015 1 1527 148 148 VAL CG1 C 21.467 0.026 2 1528 148 148 VAL CG2 C 23.216 0.015 2 1529 148 148 VAL N N 120.380 0.089 1 1530 149 149 GLU H H 8.651 0.008 1 1531 149 149 GLU HA H 3.499 0.019 1 1532 149 149 GLU HB2 H 1.924 0.028 2 1533 149 149 GLU HB3 H 1.630 0.022 2 1534 149 149 GLU HG2 H 2.008 0.017 1 1535 149 149 GLU HG3 H 2.008 0.017 1 1536 149 149 GLU C C 177.402 0.10 1 1537 149 149 GLU CA C 60.364 0.015 1 1538 149 149 GLU CB C 30.298 0.015 1 1539 149 149 GLU CG C 37.479 0.015 1 1540 149 149 GLU N N 120.762 0.032 1 1541 150 150 ALA H H 8.084 0.010 1 1542 150 150 ALA HA H 4.028 0.007 1 1543 150 150 ALA HB H 1.540 0.004 1 1544 150 150 ALA C C 181.017 0.10 1 1545 150 150 ALA CA C 55.264 0.015 1 1546 150 150 ALA CB C 17.979 0.015 1 1547 150 150 ALA N N 118.480 0.047 1 1548 151 151 TYR H H 7.715 0.011 1 1549 151 151 TYR HA H 4.288 0.020 1 1550 151 151 TYR HB2 H 3.241 0.009 1 1551 151 151 TYR HB3 H 3.241 0.009 1 1552 151 151 TYR HD1 H 7.005 0.011 3 1553 151 151 TYR HD2 H 7.005 0.011 3 1554 151 151 TYR HE1 H 6.596 0.007 3 1555 151 151 TYR HE2 H 6.596 0.007 3 1556 151 151 TYR C C 178.333 0.10 1 1557 151 151 TYR CA C 62.225 0.015 1 1558 151 151 TYR CB C 38.640 0.015 1 1559 151 151 TYR CD1 C 133.422 0.015 1 1560 151 151 TYR CD2 C 133.422 0.015 1 1561 151 151 TYR CE1 C 118.098 0.015 1 1562 151 151 TYR CE2 C 118.098 0.015 1 1563 151 151 TYR N N 120.238 0.027 1 1564 152 152 LEU H H 8.538 0.011 1 1565 152 152 LEU HA H 3.957 0.013 1 1566 152 152 LEU HB2 H 1.282 0.017 2 1567 152 152 LEU HB3 H 2.023 0.010 2 1568 152 152 LEU HG H 2.017 0.009 1 1569 152 152 LEU C C 180.649 0.10 1 1570 152 152 LEU CA C 57.434 0.015 1 1571 152 152 LEU CB C 41.785 0.015 1 1572 152 152 LEU CG C 27.785 0.015 1 1573 152 152 LEU N N 120.907 0.083 1 1574 153 153 LEU H H 8.312 0.008 1 1575 153 153 LEU HA H 4.133 0.017 1 1576 153 153 LEU HB2 H 1.399 0.009 2 1577 153 153 LEU HB3 H 1.784 0.012 2 1578 153 153 LEU HG H 1.401 0.008 1 1579 153 153 LEU HD1 H 0.780 0.016 1 1580 153 153 LEU HD2 H 0.780 0.016 1 1581 153 153 LEU C C 178.628 0.10 1 1582 153 153 LEU CA C 56.960 0.015 1 1583 153 153 LEU CB C 42.189 0.015 1 1584 153 153 LEU CG C 25.454 0.015 1 1585 153 153 LEU CD1 C 22.449 0.015 1 1586 153 153 LEU CD2 C 22.449 0.015 1 1587 153 153 LEU N N 119.488 0.002 1 1588 154 154 ALA H H 7.248 0.010 1 1589 154 154 ALA HA H 4.123 0.021 1 1590 154 154 ALA HB H 1.212 0.003 1 1591 154 154 ALA C C 176.737 0.10 1 1592 154 154 ALA CA C 52.785 0.015 1 1593 154 154 ALA CB C 18.667 0.015 1 1594 154 154 ALA N N 119.747 0.013 1 1595 155 155 HIS H H 7.248 0.006 1 1596 155 155 HIS HA H 4.895 0.010 1 1597 155 155 HIS HB2 H 2.511 0.013 2 1598 155 155 HIS HB3 H 2.922 0.024 2 1599 155 155 HIS HD2 H 6.594 0.006 1 1600 155 155 HIS HE1 H 8.147 0.008 1 1601 155 155 HIS C C 173.387 0.10 1 1602 155 155 HIS CA C 53.145 0.015 1 1603 155 155 HIS CB C 28.322 0.015 1 1604 155 155 HIS CD2 C 122.347 0.015 1 1605 155 155 HIS CE1 C 136.505 0.015 1 1606 155 155 HIS N N 114.948 0.017 1 1607 155 155 HIS ND1 N 171.451 0.005 1 1608 155 155 HIS NE2 N 176.894 0.005 1 1609 156 156 PRO HA H 4.442 0.010 1 1610 156 156 PRO HB2 H 2.314 0.014 2 1611 156 156 PRO HB3 H 1.961 0.017 2 1612 156 156 PRO HG2 H 1.961 0.020 1 1613 156 156 PRO HG3 H 1.961 0.020 1 1614 156 156 PRO HD2 H 3.588 0.015 2 1615 156 156 PRO HD3 H 3.257 0.014 2 1616 156 156 PRO C C 175.367 0.10 1 1617 156 156 PRO CA C 64.831 0.015 1 1618 156 156 PRO CB C 32.299 0.015 1 1619 156 156 PRO CG C 26.701 0.015 1 1620 156 156 PRO CD C 50.924 0.015 1 1621 157 157 ASP H H 8.714 0.004 1 1622 157 157 ASP HA H 4.677 0.015 1 1623 157 157 ASP HB2 H 2.690 0.007 1 1624 157 157 ASP HB3 H 2.690 0.007 1 1625 157 157 ASP C C 176.757 0.10 1 1626 157 157 ASP CA C 54.098 0.015 1 1627 157 157 ASP CB C 40.125 0.015 1 1628 157 157 ASP N N 115.788 0.028 1 1629 158 158 THR H H 7.568 0.003 1 1630 158 158 THR HA H 4.223 0.014 1 1631 158 158 THR HB H 3.884 0.014 1 1632 158 158 THR HG2 H 1.217 0.004 1 1633 158 158 THR C C 175.123 0.10 1 1634 158 158 THR CA C 61.022 0.015 1 1635 158 158 THR CB C 70.639 0.015 1 1636 158 158 THR CG2 C 22.760 0.001 1 1637 158 158 THR N N 110.957 0.047 1 1638 159 159 TYR H H 8.797 0.005 1 1639 159 159 TYR HA H 4.109 0.002 1 1640 159 159 TYR HB2 H 3.021 0.012 2 1641 159 159 TYR HB3 H 3.242 0.020 2 1642 159 159 TYR HD1 H 7.012 0.007 3 1643 159 159 TYR HD2 H 7.012 0.007 3 1644 159 159 TYR HE1 H 6.781 0.008 3 1645 159 159 TYR HE2 H 6.781 0.008 3 1646 159 159 TYR C C 173.810 0.10 1 1647 159 159 TYR CA C 60.467 0.015 1 1648 159 159 TYR CB C 35.716 0.015 1 1649 159 159 TYR CD1 C 133.420 0.015 1 1650 159 159 TYR CD2 C 133.420 0.015 1 1651 159 159 TYR CE1 C 117.904 0.015 1 1652 159 159 TYR CE2 C 117.904 0.015 1 1653 159 159 TYR N N 118.241 0.001 1 1654 160 160 CYS H H 7.656 0.005 1 1655 160 160 CYS HA H 4.379 0.017 1 1656 160 160 CYS HB2 H 2.875 0.019 1 1657 160 160 CYS HB3 H 2.875 0.019 1 1658 160 160 CYS C C 179.496 0.10 1 1659 160 160 CYS CA C 60.483 0.015 1 1660 160 160 CYS CB C 29.082 0.015 1 1661 160 160 CYS N N 119.316 0.041 1 stop_ save_