data_28016 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR resonance assignments of the hazelnut allergen isoform Cor a 1.0404 ; _BMRB_accession_number 28016 _BMRB_flat_file_name bmr28016.str _Entry_type original _Submission_date 2019-09-13 _Accession_date 2019-09-13 _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" 797 "13C chemical shifts" 636 "15N chemical shifts" 151 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' 27967 'Cor a 1.0403' stop_ _Original_release_date 2019-09-13 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 1.0404' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Cor a 1.0404' $Cor_a_1.0404 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_1.0404 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cor_a_1.0404 _Molecular_mass 17443.85 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 160 _Mol_residue_sequence ; GVFSYEDEATSVIPPARLFK SFVLDADNLIPKVAPQHFTS AENLEGNGGPGTIKKITFAE GNEFKYMKHKVEEIDHANFK YCYSIIEGGPLGHTLEKIPY EIKMAAAPHGGGSILKITSK YHTKGNASINEEEIKAGKEK AAGLFKAVEAYLLAHPDAYC ; 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 SER 41 ALA 42 GLU 43 ASN 44 LEU 45 GLU 46 GLY 47 ASN 48 GLY 49 GLY 50 PRO 51 GLY 52 THR 53 ILE 54 LYS 55 LYS 56 ILE 57 THR 58 PHE 59 ALA 60 GLU 61 GLY 62 ASN 63 GLU 64 PHE 65 LYS 66 TYR 67 MET 68 LYS 69 HIS 70 LYS 71 VAL 72 GLU 73 GLU 74 ILE 75 ASP 76 HIS 77 ALA 78 ASN 79 PHE 80 LYS 81 TYR 82 CYS 83 TYR 84 SER 85 ILE 86 ILE 87 GLU 88 GLY 89 GLY 90 PRO 91 LEU 92 GLY 93 HIS 94 THR 95 LEU 96 GLU 97 LYS 98 ILE 99 PRO 100 TYR 101 GLU 102 ILE 103 LYS 104 MET 105 ALA 106 ALA 107 ALA 108 PRO 109 HIS 110 GLY 111 GLY 112 GLY 113 SER 114 ILE 115 LEU 116 LYS 117 ILE 118 THR 119 SER 120 LYS 121 TYR 122 HIS 123 THR 124 LYS 125 GLY 126 ASN 127 ALA 128 SER 129 ILE 130 ASN 131 GLU 132 GLU 133 GLU 134 ILE 135 LYS 136 ALA 137 GLY 138 LYS 139 GLU 140 LYS 141 ALA 142 ALA 143 GLY 144 LEU 145 PHE 146 LYS 147 ALA 148 VAL 149 GLU 150 ALA 151 TYR 152 LEU 153 LEU 154 ALA 155 HIS 156 PRO 157 ASP 158 ALA 159 TYR 160 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Cor_a_1.0404 'European Hazlenut' 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_1.0404 '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_1.0404 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_1.0404 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_ ####################### # 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' 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 1.0404' _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 CA C 45.812 0.1 1 2 2 2 VAL H H 8.083 0.05 1 3 2 2 VAL HA H 4.736 0.05 1 4 2 2 VAL HB H 1.642 0.05 1 5 2 2 VAL HG1 H 0.381 0.05 1 6 2 2 VAL HG2 H 0.381 0.05 1 7 2 2 VAL C C 174.748 0.10 1 8 2 2 VAL CA C 61.559 0.015 1 9 2 2 VAL CB C 32.893 0.015 1 10 2 2 VAL CG1 C 20.442 0.015 1 11 2 2 VAL CG2 C 20.442 0.015 1 12 2 2 VAL N N 120.876 0.05 1 13 3 3 PHE H H 8.629 0.05 1 14 3 3 PHE HA H 4.681 0.05 1 15 3 3 PHE HB2 H 3.000 0.05 2 16 3 3 PHE HB3 H 3.240 0.05 2 17 3 3 PHE HD1 H 7.290 0.004 3 18 3 3 PHE HD2 H 7.290 0.004 3 19 3 3 PHE HE1 H 7.335 0.003 3 20 3 3 PHE HE2 H 7.335 0.003 3 21 3 3 PHE C C 174.479 0.10 1 22 3 3 PHE CA C 56.605 0.015 1 23 3 3 PHE CB C 42.139 0.015 1 24 3 3 PHE CD1 C 132.696 0.015 1 25 3 3 PHE CD2 C 132.696 0.015 1 26 3 3 PHE CE1 C 131.271 0.015 1 27 3 3 PHE CE2 C 131.271 0.015 1 28 3 3 PHE N N 128.114 0.05 1 29 4 4 SER H H 8.408 0.05 1 30 4 4 SER HA H 5.396 0.05 1 31 4 4 SER HB2 H 3.576 0.05 1 32 4 4 SER HB3 H 3.576 0.05 1 33 4 4 SER C C 172.922 0.10 1 34 4 4 SER CA C 57.084 0.015 1 35 4 4 SER CB C 64.845 0.015 1 36 4 4 SER N N 118.534 0.05 1 37 5 5 TYR H H 9.152 0.05 1 38 5 5 TYR HA H 4.802 0.05 1 39 5 5 TYR HB2 H 2.922 0.05 2 40 5 5 TYR HB3 H 3.112 0.05 2 41 5 5 TYR HD1 H 7.149 0.007 3 42 5 5 TYR HD2 H 7.149 0.007 3 43 5 5 TYR HE1 H 6.602 0.003 3 44 5 5 TYR HE2 H 6.602 0.003 3 45 5 5 TYR C C 174.013 0.10 1 46 5 5 TYR CA C 57.765 0.015 1 47 5 5 TYR CB C 41.882 0.015 1 48 5 5 TYR CD1 C 133.374 0.015 1 49 5 5 TYR CD2 C 133.374 0.015 1 50 5 5 TYR CE1 C 118.241 0.015 1 51 5 5 TYR CE2 C 118.241 0.015 1 52 5 5 TYR N N 123.936 0.05 1 53 6 6 GLU H H 8.509 0.05 1 54 6 6 GLU HA H 5.241 0.05 1 55 6 6 GLU HB2 H 1.894 0.05 1 56 6 6 GLU HB3 H 1.894 0.05 1 57 6 6 GLU HG2 H 2.161 0.05 1 58 6 6 GLU HG3 H 2.161 0.05 1 59 6 6 GLU C C 174.721 0.10 1 60 6 6 GLU CA C 55.058 0.015 1 61 6 6 GLU CB C 33.401 0.015 1 62 6 6 GLU CG C 36.356 0.015 1 63 6 6 GLU N N 121.506 0.05 1 64 7 7 ASP H H 8.949 0.05 1 65 7 7 ASP HA H 5.131 0.05 1 66 7 7 ASP HB2 H 2.643 0.05 1 67 7 7 ASP HB3 H 2.643 0.05 1 68 7 7 ASP C C 174.409 0.10 1 69 7 7 ASP CA C 53.241 0.015 1 70 7 7 ASP CB C 45.389 0.015 1 71 7 7 ASP N N 123.629 0.05 1 72 8 8 GLU H H 8.587 0.05 1 73 8 8 GLU HA H 5.469 0.05 1 74 8 8 GLU HB2 H 2.004 0.05 1 75 8 8 GLU HB3 H 2.004 0.05 1 76 8 8 GLU HG2 H 2.133 0.05 1 77 8 8 GLU HG3 H 2.133 0.05 1 78 8 8 GLU C C 174.991 0.10 1 79 8 8 GLU CA C 54.596 0.015 1 80 8 8 GLU CB C 33.816 0.015 1 81 8 8 GLU CG C 37.214 0.015 1 82 8 8 GLU N N 121.944 0.05 1 83 9 9 ALA H H 8.962 0.05 1 84 9 9 ALA HA H 5.194 0.05 1 85 9 9 ALA HB H 1.169 0.05 1 86 9 9 ALA C C 175.479 0.10 1 87 9 9 ALA CA C 50.845 0.015 1 88 9 9 ALA CB C 22.664 0.015 1 89 9 9 ALA N N 126.151 0.05 1 90 10 10 THR H H 8.364 0.05 1 91 10 10 THR HA H 5.029 0.05 1 92 10 10 THR HB H 4.256 0.05 1 93 10 10 THR HG2 H 1.213 0.05 1 94 10 10 THR C C 173.389 0.10 1 95 10 10 THR CA C 60.003 0.015 1 96 10 10 THR CB C 71.325 0.015 1 97 10 10 THR CG2 C 21.743 0.015 1 98 10 10 THR N N 110.660 0.05 1 99 11 11 SER H H 8.372 0.05 1 100 11 11 SER HA H 5.119 0.05 1 101 11 11 SER HB2 H 3.366 0.05 2 102 11 11 SER HB3 H 3.804 0.05 2 103 11 11 SER C C 175.413 0.10 1 104 11 11 SER CA C 55.953 0.015 1 105 11 11 SER CB C 65.858 0.015 1 106 11 11 SER N N 112.947 0.05 1 107 12 12 VAL H H 8.264 0.05 1 108 12 12 VAL HA H 4.358 0.05 1 109 12 12 VAL HB H 2.431 0.05 1 110 12 12 VAL HG1 H 1.017 0.05 1 111 12 12 VAL HG2 H 1.017 0.05 1 112 12 12 VAL C C 175.906 0.10 1 113 12 12 VAL CA C 62.712 0.015 1 114 12 12 VAL CB C 31.264 0.015 1 115 12 12 VAL CG1 C 18.879 0.015 2 116 12 12 VAL CG2 C 21.357 0.015 2 117 12 12 VAL N N 120.822 0.05 1 118 13 13 ILE H H 8.546 0.05 1 119 13 13 ILE HA H 4.403 0.05 1 120 13 13 ILE HB H 2.053 0.05 1 121 13 13 ILE HG2 H 1.147 0.05 1 122 13 13 ILE HD1 H 0.822 0.05 1 123 13 13 ILE C C 173.604 0.10 1 124 13 13 ILE CA C 57.041 0.015 1 125 13 13 ILE CB C 37.386 0.015 1 126 13 13 ILE CG2 C 16.877 0.015 1 127 13 13 ILE CD1 C 11.585 0.015 1 128 13 13 ILE N N 125.238 0.05 1 129 15 15 PRO HA H 3.922 0.05 1 130 15 15 PRO HB2 H 1.384 0.05 2 131 15 15 PRO HB3 H 1.822 0.05 2 132 15 15 PRO HG2 H 0.949 0.05 1 133 15 15 PRO HG3 H 0.949 0.05 1 134 15 15 PRO HD2 H 3.605 0.05 1 135 15 15 PRO HD3 H 3.605 0.05 1 136 15 15 PRO C C 177.585 0.10 1 137 15 15 PRO CA C 65.690 0.015 1 138 15 15 PRO CB C 30.513 0.015 1 139 15 15 PRO CG C 26.966 0.015 1 140 15 15 PRO CD C 50.267 0.015 1 141 16 16 ALA H H 8.257 0.05 1 142 16 16 ALA HA H 3.883 0.05 1 143 16 16 ALA HB H 1.507 0.05 1 144 16 16 ALA C C 180.124 0.10 1 145 16 16 ALA CA C 55.646 0.015 1 146 16 16 ALA CB C 18.319 0.015 1 147 16 16 ALA N N 117.912 0.05 1 148 17 17 ARG H H 6.822 0.05 1 149 17 17 ARG HA H 4.202 0.05 1 150 17 17 ARG HB2 H 1.737 0.05 1 151 17 17 ARG HB3 H 1.737 0.05 1 152 17 17 ARG HG2 H 1.359 0.05 1 153 17 17 ARG HG3 H 1.359 0.05 1 154 17 17 ARG HD2 H 3.265 0.05 1 155 17 17 ARG HD3 H 3.265 0.05 1 156 17 17 ARG HE H 6.703 0.05 1 157 17 17 ARG C C 179.073 0.10 1 158 17 17 ARG CA C 58.871 0.015 1 159 17 17 ARG CB C 30.155 0.015 1 160 17 17 ARG CG C 28.911 0.015 1 161 17 17 ARG CD C 44.199 0.015 1 162 17 17 ARG N N 116.079 0.05 1 163 17 17 ARG NE N 85.501 0.05 1 164 18 18 LEU H H 7.681 0.05 1 165 18 18 LEU HA H 3.842 0.05 1 166 18 18 LEU HB2 H 1.564 0.05 1 167 18 18 LEU HB3 H 1.564 0.05 1 168 18 18 LEU HG H 1.564 0.05 1 169 18 18 LEU HD1 H 0.831 0.05 1 170 18 18 LEU HD2 H 0.831 0.05 1 171 18 18 LEU C C 177.894 0.10 1 172 18 18 LEU CA C 57.075 0.015 1 173 18 18 LEU CB C 42.713 0.015 1 174 18 18 LEU CD1 C 24.216 0.015 1 175 18 18 LEU CD2 C 24.216 0.015 1 176 18 18 LEU N N 120.994 0.05 1 177 19 19 PHE H H 9.194 0.05 1 178 19 19 PHE HA H 3.917 0.05 1 179 19 19 PHE HB2 H 3.335 0.05 2 180 19 19 PHE HB3 H 2.982 0.05 2 181 19 19 PHE C C 177.989 0.10 1 182 19 19 PHE CA C 62.798 0.015 1 183 19 19 PHE CB C 39.986 0.015 1 184 19 19 PHE N N 120.104 0.05 1 185 20 20 LYS H H 7.898 0.05 1 186 20 20 LYS HA H 3.878 0.05 1 187 20 20 LYS HB2 H 2.038 0.05 1 188 20 20 LYS HB3 H 2.038 0.05 1 189 20 20 LYS HG2 H 1.823 0.05 1 190 20 20 LYS HG3 H 1.823 0.05 1 191 20 20 LYS HD2 H 2.038 0.05 1 192 20 20 LYS HD3 H 2.038 0.05 1 193 20 20 LYS HE2 H 3.045 0.05 1 194 20 20 LYS HE3 H 3.045 0.05 1 195 20 20 LYS C C 174.870 0.10 1 196 20 20 LYS CA C 59.320 0.015 1 197 20 20 LYS CB C 33.617 0.015 1 198 20 20 LYS CG C 25.799 0.015 1 199 20 20 LYS CD C 29.787 0.015 1 200 20 20 LYS CE C 41.915 0.015 1 201 20 20 LYS N N 116.083 0.05 1 202 21 21 SER H H 6.995 0.05 1 203 21 21 SER HA H 3.995 0.05 1 204 21 21 SER HB2 H 3.317 0.05 1 205 21 21 SER HB3 H 3.317 0.05 1 206 21 21 SER C C 173.145 0.10 1 207 21 21 SER CA C 57.751 0.015 1 208 21 21 SER CB C 62.622 0.015 1 209 21 21 SER N N 110.258 0.05 1 210 22 22 PHE H H 8.337 0.05 1 211 22 22 PHE HB2 H 3.000 0.05 1 212 22 22 PHE HB3 H 3.000 0.05 1 213 22 22 PHE HD1 H 6.888 0.001 3 214 22 22 PHE HD2 H 6.888 0.001 3 215 22 22 PHE HE1 H 7.052 0.05 3 216 22 22 PHE HE2 H 7.052 0.05 3 217 22 22 PHE C C 173.186 0.10 1 218 22 22 PHE CA C 59.560 0.015 1 219 22 22 PHE CB C 40.731 0.015 1 220 22 22 PHE CD1 C 131.149 0.015 1 221 22 22 PHE CD2 C 131.149 0.015 1 222 22 22 PHE CE1 C 130.714 0.015 1 223 22 22 PHE CE2 C 130.714 0.015 1 224 22 22 PHE N N 119.984 0.05 1 225 23 23 VAL H H 6.584 0.05 1 226 23 23 VAL HA H 3.420 0.05 1 227 23 23 VAL HB H 1.425 0.05 1 228 23 23 VAL HG1 H -0.363 0.009 2 229 23 23 VAL HG2 H 0.606 0.05 2 230 23 23 VAL C C 178.415 0.10 1 231 23 23 VAL CA C 63.445 0.015 1 232 23 23 VAL CB C 30.087 0.015 1 233 23 23 VAL CG1 C 19.858 0.056 2 234 23 23 VAL CG2 C 21.704 0.015 2 235 23 23 VAL N N 109.753 0.05 1 236 24 24 LEU H H 7.665 0.05 1 237 24 24 LEU HA H 3.690 0.05 1 238 24 24 LEU HB2 H 1.490 0.05 2 239 24 24 LEU HB3 H 1.941 0.05 2 240 24 24 LEU HG H 1.074 0.05 1 241 24 24 LEU HD1 H 0.651 0.05 1 242 24 24 LEU HD2 H 0.651 0.05 1 243 24 24 LEU C C 177.818 0.10 1 244 24 24 LEU CA C 57.462 0.015 1 245 24 24 LEU CB C 40.177 0.015 1 246 24 24 LEU CG C 26.149 0.015 1 247 24 24 LEU CD1 C 21.832 0.015 1 248 24 24 LEU CD2 C 21.832 0.015 1 249 24 24 LEU N N 114.742 0.05 1 250 25 25 ASP H H 7.143 0.05 1 251 25 25 ASP HA H 5.531 0.05 1 252 25 25 ASP HB2 H 2.607 0.05 2 253 25 25 ASP HB3 H 2.889 0.05 2 254 25 25 ASP C C 176.973 0.10 1 255 25 25 ASP CA C 52.707 0.015 1 256 25 25 ASP CB C 43.178 0.015 1 257 25 25 ASP N N 117.725 0.05 1 258 26 26 ALA H H 6.519 0.05 1 259 26 26 ALA HB H 1.238 0.05 1 260 26 26 ALA C C 178.335 0.10 1 261 26 26 ALA CA C 56.352 0.015 1 262 26 26 ALA CB C 19.095 0.015 1 263 26 26 ALA N N 122.859 0.05 1 264 27 27 ASP H H 8.143 0.05 1 265 27 27 ASP HA H 4.030 0.05 1 266 27 27 ASP HB2 H 2.417 0.05 2 267 27 27 ASP HB3 H 2.535 0.05 2 268 27 27 ASP C C 176.324 0.10 1 269 27 27 ASP CA C 56.951 0.015 1 270 27 27 ASP CB C 40.031 0.015 1 271 27 27 ASP N N 113.343 0.05 1 272 28 28 ASN H H 7.132 0.05 1 273 28 28 ASN HA H 4.689 0.05 1 274 28 28 ASN HB2 H 2.671 0.05 1 275 28 28 ASN HB3 H 2.671 0.05 1 276 28 28 ASN HD21 H 6.994 0.05 2 277 28 28 ASN HD22 H 8.461 0.05 2 278 28 28 ASN C C 176.648 0.10 1 279 28 28 ASN CA C 53.684 0.015 1 280 28 28 ASN CB C 40.473 0.015 1 281 28 28 ASN CG C 176.448 0.10 1 282 28 28 ASN N N 111.620 0.05 1 283 28 28 ASN ND2 N 116.813 0.001 1 284 29 29 LEU H H 8.429 0.05 1 285 29 29 LEU HA H 4.034 0.05 1 286 29 29 LEU HB2 H 1.229 0.05 1 287 29 29 LEU HB3 H 1.229 0.05 1 288 29 29 LEU HG H 1.266 0.05 1 289 29 29 LEU HD1 H 0.501 0.05 1 290 29 29 LEU HD2 H 0.501 0.05 1 291 29 29 LEU C C 178.005 0.10 1 292 29 29 LEU CA C 57.124 0.015 1 293 29 29 LEU CB C 43.002 0.015 1 294 29 29 LEU CG C 26.460 0.015 1 295 29 29 LEU CD1 C 22.291 0.015 2 296 29 29 LEU CD2 C 26.460 0.015 2 297 29 29 LEU N N 120.797 0.05 1 298 30 30 ILE H H 8.297 0.05 1 299 30 30 ILE HA H 3.482 0.05 1 300 30 30 ILE HD1 H 0.588 0.05 1 301 30 30 ILE C C 174.904 0.10 1 302 30 30 ILE CA C 66.520 0.015 1 303 30 30 ILE CB C 33.392 0.015 1 304 30 30 ILE CD1 C 11.869 0.015 1 305 30 30 ILE N N 117.777 0.05 1 306 31 31 PRO HA H 4.334 0.05 1 307 31 31 PRO HB2 H 2.372 0.05 1 308 31 31 PRO HB3 H 2.372 0.05 1 309 31 31 PRO HG2 H 1.520 0.05 1 310 31 31 PRO HG3 H 1.520 0.05 1 311 31 31 PRO C C 177.444 0.10 1 312 31 31 PRO CA C 65.617 0.015 1 313 31 31 PRO CB C 31.824 0.015 1 314 31 31 PRO CG C 28.530 0.015 1 315 31 31 PRO CD C 50.516 0.015 1 316 32 32 LYS H H 6.758 0.05 1 317 32 32 LYS HA H 4.133 0.05 1 318 32 32 LYS HB2 H 1.772 0.05 1 319 32 32 LYS HB3 H 1.772 0.05 1 320 32 32 LYS HG2 H 1.288 0.05 2 321 32 32 LYS HG3 H 1.466 0.05 2 322 32 32 LYS HD2 H 1.572 0.05 1 323 32 32 LYS HD3 H 1.572 0.05 1 324 32 32 LYS HE2 H 2.901 0.05 1 325 32 32 LYS HE3 H 2.901 0.05 1 326 32 32 LYS C C 178.115 0.10 1 327 32 32 LYS CA C 57.791 0.015 1 328 32 32 LYS CB C 33.245 0.015 1 329 32 32 LYS CG C 24.911 0.015 1 330 32 32 LYS CD C 29.335 0.015 1 331 32 32 LYS CE C 42.095 0.015 1 332 32 32 LYS N N 111.839 0.05 1 333 33 33 VAL H H 7.614 0.05 1 334 33 33 VAL HA H 4.197 0.05 1 335 33 33 VAL HB H 1.989 0.05 1 336 33 33 VAL HG1 H 0.668 0.05 2 337 33 33 VAL HG2 H 0.595 0.05 2 338 33 33 VAL C C 175.822 0.10 1 339 33 33 VAL CA C 61.830 0.015 1 340 33 33 VAL CB C 33.103 0.015 1 341 33 33 VAL CG1 C 21.938 0.015 2 342 33 33 VAL CG2 C 20.215 0.015 2 343 33 33 VAL N N 112.655 0.05 1 344 35 35 PRO HA H 4.588 0.05 1 345 35 35 PRO HB2 H 2.469 0.05 2 346 35 35 PRO HB3 H 2.014 0.05 2 347 35 35 PRO HG2 H 1.935 0.05 1 348 35 35 PRO HG3 H 1.935 0.05 1 349 35 35 PRO HD2 H 3.779 0.05 1 350 35 35 PRO HD3 H 3.779 0.05 1 351 35 35 PRO C C 177.441 0.10 1 352 35 35 PRO CA C 64.148 0.015 1 353 35 35 PRO CB C 31.048 0.015 1 354 35 35 PRO CG C 27.140 0.015 1 355 36 36 GLN H H 8.992 0.05 1 356 36 36 GLN HA H 4.196 0.05 1 357 36 36 GLN HB2 H 1.837 0.05 1 358 36 36 GLN HB3 H 1.837 0.05 1 359 36 36 GLN HE21 H 7.495 0.05 2 360 36 36 GLN HE22 H 7.093 0.05 2 361 36 36 GLN C C 176.092 0.10 1 362 36 36 GLN CA C 56.963 0.015 1 363 36 36 GLN CB C 27.161 0.015 1 364 36 36 GLN CD C 181.223 0.10 1 365 36 36 GLN N N 117.929 0.05 1 366 36 36 GLN NE2 N 111.740 0.010 1 367 39 39 THR HG2 H 1.274 0.05 1 368 39 39 THR CG2 C 22.870 0.015 1 369 40 40 SER H H 7.775 0.05 1 370 40 40 SER HA H 4.685 0.05 1 371 40 40 SER HB2 H 3.829 0.05 1 372 40 40 SER HB3 H 3.829 0.05 1 373 40 40 SER C C 171.220 0.10 1 374 40 40 SER CA C 58.128 0.015 1 375 40 40 SER CB C 65.077 0.015 1 376 40 40 SER N N 112.752 0.05 1 377 41 41 ALA H H 8.668 0.05 1 378 41 41 ALA HA H 5.147 0.05 1 379 41 41 ALA HB H 1.006 0.05 1 380 41 41 ALA C C 175.430 0.10 1 381 41 41 ALA CA C 51.068 0.015 1 382 41 41 ALA CB C 23.050 0.015 1 383 41 41 ALA N N 124.270 0.05 1 384 42 42 GLU H H 8.373 0.05 1 385 42 42 GLU HA H 4.593 0.05 1 386 42 42 GLU HB2 H 1.964 0.05 1 387 42 42 GLU HB3 H 1.964 0.05 1 388 42 42 GLU HG2 H 2.039 0.05 1 389 42 42 GLU HG3 H 2.039 0.05 1 390 42 42 GLU C C 174.751 0.10 1 391 42 42 GLU CA C 54.067 0.015 1 392 42 42 GLU CB C 34.005 0.015 1 393 42 42 GLU CG C 35.951 0.015 1 394 42 42 GLU N N 119.394 0.05 1 395 43 43 ASN H H 9.124 0.05 1 396 43 43 ASN HA H 4.891 0.05 1 397 43 43 ASN HB2 H 2.399 0.05 2 398 43 43 ASN HB3 H 2.800 0.05 2 399 43 43 ASN HD21 H 7.372 0.05 2 400 43 43 ASN HD22 H 6.795 0.05 2 401 43 43 ASN C C 175.099 0.10 1 402 43 43 ASN CA C 53.439 0.015 1 403 43 43 ASN CB C 37.390 0.015 1 404 43 43 ASN CG C 174.971 0.10 1 405 43 43 ASN N N 123.636 0.05 1 406 43 43 ASN ND2 N 110.314 0.005 1 407 44 44 LEU H H 9.287 0.05 1 408 44 44 LEU HA H 4.325 0.05 1 409 44 44 LEU HB2 H 1.670 0.05 1 410 44 44 LEU HB3 H 1.670 0.05 1 411 44 44 LEU HG H 1.612 0.05 1 412 44 44 LEU HD1 H 0.829 0.05 1 413 44 44 LEU HD2 H 0.829 0.05 1 414 44 44 LEU C C 177.493 0.10 1 415 44 44 LEU CA C 56.188 0.015 1 416 44 44 LEU CB C 42.696 0.015 1 417 44 44 LEU CG C 27.333 0.015 1 418 44 44 LEU CD1 C 22.465 0.015 2 419 44 44 LEU CD2 C 25.502 0.015 2 420 44 44 LEU N N 127.292 0.05 1 421 45 45 GLU H H 7.699 0.05 1 422 45 45 GLU HA H 4.526 0.05 1 423 45 45 GLU HB2 H 2.090 0.05 1 424 45 45 GLU HB3 H 2.090 0.05 1 425 45 45 GLU HG2 H 2.214 0.05 1 426 45 45 GLU HG3 H 2.214 0.05 1 427 45 45 GLU C C 175.578 0.10 1 428 45 45 GLU CA C 55.776 0.015 1 429 45 45 GLU CB C 33.125 0.015 1 430 45 45 GLU CG C 36.081 0.015 1 431 45 45 GLU N N 116.060 0.05 1 432 46 46 GLY H H 8.494 0.05 1 433 46 46 GLY HA2 H 3.771 0.05 2 434 46 46 GLY HA3 H 4.582 0.05 2 435 46 46 GLY C C 173.523 0.10 1 436 46 46 GLY CA C 44.774 0.015 1 437 46 46 GLY N N 109.785 0.05 1 438 47 47 ASN H H 8.305 0.05 1 439 47 47 ASN HA H 4.975 0.05 1 440 47 47 ASN HB2 H 2.806 0.05 2 441 47 47 ASN HB3 H 3.017 0.05 2 442 47 47 ASN HD21 H 7.582 0.05 2 443 47 47 ASN HD22 H 6.821 0.05 2 444 47 47 ASN C C 176.012 0.10 1 445 47 47 ASN CA C 52.300 0.015 1 446 47 47 ASN CB C 39.530 0.015 1 447 47 47 ASN CG C 177.756 0.10 1 448 47 47 ASN N N 114.262 0.05 1 449 47 47 ASN ND2 N 111.408 0.001 1 450 48 48 GLY H H 8.800 0.05 1 451 48 48 GLY HA2 H 3.442 0.05 1 452 48 48 GLY HA3 H 3.442 0.05 1 453 48 48 GLY C C 174.726 0.10 1 454 48 48 GLY CA C 45.226 0.015 1 455 48 48 GLY N N 110.139 0.05 1 456 49 49 GLY H H 8.087 0.05 1 457 49 49 GLY HA2 H 4.069 0.05 1 458 49 49 GLY HA3 H 4.069 0.05 1 459 49 49 GLY C C 172.214 0.10 1 460 49 49 GLY CA C 44.228 0.015 1 461 49 49 GLY N N 105.955 0.05 1 462 50 50 PRO HB2 H 2.266 0.05 2 463 50 50 PRO HB3 H 2.004 0.05 2 464 50 50 PRO HG2 H 2.004 0.05 1 465 50 50 PRO HG3 H 2.004 0.05 1 466 50 50 PRO HD2 H 3.785 0.05 1 467 50 50 PRO HD3 H 3.785 0.05 1 468 50 50 PRO C C 176.412 0.10 1 469 50 50 PRO CA C 64.651 0.015 1 470 50 50 PRO CB C 31.301 0.015 1 471 50 50 PRO CG C 29.004 0.015 1 472 50 50 PRO CD C 49.927 0.015 1 473 51 51 GLY H H 9.168 0.05 1 474 51 51 GLY HA2 H 3.493 0.05 2 475 51 51 GLY HA3 H 4.543 0.05 2 476 51 51 GLY C C 174.216 0.10 1 477 51 51 GLY CA C 44.881 0.015 1 478 51 51 GLY N N 114.612 0.05 1 479 52 52 THR H H 8.016 0.05 1 480 52 52 THR HA H 4.611 0.05 1 481 52 52 THR HB H 3.900 0.05 1 482 52 52 THR HG2 H 1.148 0.05 1 483 52 52 THR C C 173.416 0.10 1 484 52 52 THR CA C 64.216 0.015 1 485 52 52 THR CB C 69.727 0.015 1 486 52 52 THR CG2 C 20.117 0.015 1 487 52 52 THR N N 119.068 0.05 1 488 53 53 ILE H H 8.405 0.05 1 489 53 53 ILE HA H 5.126 0.05 1 490 53 53 ILE HB H 1.899 0.05 1 491 53 53 ILE HG12 H 1.140 0.05 1 492 53 53 ILE HG13 H 1.140 0.05 1 493 53 53 ILE HG2 H 0.929 0.05 1 494 53 53 ILE HD1 H 0.777 0.007 1 495 53 53 ILE C C 175.026 0.10 1 496 53 53 ILE CA C 58.973 0.015 1 497 53 53 ILE CB C 38.977 0.015 1 498 53 53 ILE CG1 C 27.044 0.015 1 499 53 53 ILE CG2 C 17.632 0.015 1 500 53 53 ILE CD1 C 10.824 0.097 1 501 53 53 ILE N N 125.876 0.05 1 502 54 54 LYS H H 9.510 0.05 1 503 54 54 LYS HA H 5.304 0.05 1 504 54 54 LYS HB2 H 1.459 0.05 1 505 54 54 LYS HB3 H 1.459 0.05 1 506 54 54 LYS HD2 H 1.486 0.05 1 507 54 54 LYS HD3 H 1.486 0.05 1 508 54 54 LYS C C 175.111 0.10 1 509 54 54 LYS CA C 53.842 0.015 1 510 54 54 LYS CB C 36.343 0.015 1 511 54 54 LYS CG C 24.681 0.015 1 512 54 54 LYS CD C 29.888 0.015 1 513 54 54 LYS CE C 41.033 0.015 1 514 54 54 LYS N N 127.337 0.05 1 515 55 55 LYS H H 9.350 0.05 1 516 55 55 LYS HA H 4.920 0.05 1 517 55 55 LYS HB2 H 1.779 0.05 1 518 55 55 LYS HB3 H 1.779 0.05 1 519 55 55 LYS HD2 H 1.387 0.05 1 520 55 55 LYS HD3 H 1.387 0.05 1 521 55 55 LYS C C 175.088 0.10 1 522 55 55 LYS CA C 54.777 0.015 1 523 55 55 LYS CB C 35.788 0.015 1 524 55 55 LYS CG C 26.164 0.015 1 525 55 55 LYS CD C 29.855 0.015 1 526 55 55 LYS CE C 41.503 0.015 1 527 55 55 LYS N N 124.053 0.05 1 528 56 56 ILE H H 9.353 0.05 1 529 56 56 ILE HA H 4.611 0.05 1 530 56 56 ILE HB H 1.368 0.05 1 531 56 56 ILE HG2 H 0.280 0.05 1 532 56 56 ILE HD1 H -0.081 0.05 1 533 56 56 ILE C C 175.441 0.10 1 534 56 56 ILE CA C 59.469 0.015 1 535 56 56 ILE CB C 38.116 0.015 1 536 56 56 ILE CG2 C 17.451 0.015 1 537 56 56 ILE CD1 C 11.940 0.056 1 538 56 56 ILE N N 132.560 0.05 1 539 57 57 THR H H 8.743 0.05 1 540 57 57 THR HA H 5.065 0.05 1 541 57 57 THR HB H 4.082 0.05 1 542 57 57 THR HG2 H 1.167 0.05 1 543 57 57 THR C C 173.410 0.10 1 544 57 57 THR CA C 62.207 0.015 1 545 57 57 THR CB C 70.197 0.015 1 546 57 57 THR CG2 C 21.540 0.015 1 547 57 57 THR N N 123.866 0.05 1 548 62 62 ASN HD21 H 6.877 0.05 2 549 62 62 ASN HD22 H 7.565 0.05 2 550 62 62 ASN CG C 177.154 0.10 1 551 62 62 ASN ND2 N 113.002 0.004 1 552 64 64 PHE H H 7.912 0.05 1 553 64 64 PHE HA H 5.942 0.05 1 554 64 64 PHE HD1 H 7.035 0.001 3 555 64 64 PHE HD2 H 7.035 0.001 3 556 64 64 PHE CB C 41.616 0.015 1 557 64 64 PHE CD1 C 132.892 0.015 1 558 64 64 PHE CD2 C 132.892 0.015 1 559 64 64 PHE N N 113.431 0.05 1 560 66 66 TYR HD1 H 6.909 0.005 3 561 66 66 TYR HD2 H 6.909 0.005 3 562 66 66 TYR HE1 H 6.751 0.05 3 563 66 66 TYR HE2 H 6.751 0.05 3 564 66 66 TYR CB C 41.914 0.015 1 565 66 66 TYR CD1 C 133.474 0.015 1 566 66 66 TYR CD2 C 133.474 0.015 1 567 67 67 MET HA H 5.205 0.05 1 568 67 67 MET HG2 H 2.455 0.05 1 569 67 67 MET HG3 H 2.455 0.05 1 570 67 67 MET C C 174.304 0.10 1 571 67 67 MET CA C 54.671 0.015 1 572 67 67 MET CB C 37.810 0.015 1 573 67 67 MET CG C 31.644 0.015 1 574 68 68 LYS H H 8.899 0.05 1 575 68 68 LYS HA H 5.861 0.05 1 576 68 68 LYS HB2 H 1.769 0.05 1 577 68 68 LYS HB3 H 1.769 0.05 1 578 68 68 LYS C C 176.098 0.10 1 579 68 68 LYS CA C 54.965 0.015 1 580 68 68 LYS CB C 36.743 0.015 1 581 68 68 LYS N N 118.223 0.05 1 582 69 69 HIS H H 9.119 0.05 1 583 69 69 HIS HA H 5.956 0.05 1 584 69 69 HIS C C 174.673 0.10 1 585 69 69 HIS CA C 52.227 0.015 1 586 69 69 HIS CB C 36.766 0.015 1 587 69 69 HIS N N 122.249 0.05 1 588 70 70 LYS H H 9.559 0.05 1 589 70 70 LYS HA H 5.459 0.05 1 590 70 70 LYS HB2 H 1.603 0.05 2 591 70 70 LYS HB3 H 1.913 0.05 2 592 70 70 LYS HG2 H 1.147 0.05 1 593 70 70 LYS HG3 H 1.147 0.05 1 594 70 70 LYS HD2 H 1.603 0.05 1 595 70 70 LYS HD3 H 1.603 0.05 1 596 70 70 LYS HE2 H 2.905 0.05 1 597 70 70 LYS HE3 H 2.905 0.05 1 598 70 70 LYS C C 176.285 0.10 1 599 70 70 LYS CA C 54.247 0.015 1 600 70 70 LYS CB C 35.977 0.015 1 601 70 70 LYS CG C 25.266 0.015 1 602 70 70 LYS CD C 29.674 0.015 1 603 70 70 LYS CE C 42.378 0.015 1 604 70 70 LYS N N 122.846 0.05 1 605 71 71 VAL H H 9.362 0.05 1 606 71 71 VAL HA H 3.794 0.05 1 607 71 71 VAL HB H 2.140 0.05 1 608 71 71 VAL HG1 H 1.009 0.05 1 609 71 71 VAL HG2 H 1.009 0.05 1 610 71 71 VAL C C 175.950 0.10 1 611 71 71 VAL CA C 64.477 0.015 1 612 71 71 VAL CB C 32.584 0.015 1 613 71 71 VAL CG1 C 20.990 0.015 1 614 71 71 VAL CG2 C 20.990 0.015 1 615 71 71 VAL N N 128.847 0.05 1 616 72 72 GLU H H 8.950 0.05 1 617 72 72 GLU HA H 4.713 0.05 1 618 72 72 GLU HB2 H 1.589 0.05 1 619 72 72 GLU HB3 H 1.589 0.05 1 620 72 72 GLU HG2 H 2.133 0.05 1 621 72 72 GLU HG3 H 2.133 0.05 1 622 72 72 GLU C C 176.252 0.10 1 623 72 72 GLU CA C 57.445 0.015 1 624 72 72 GLU CB C 31.735 0.015 1 625 72 72 GLU CG C 36.020 0.015 1 626 72 72 GLU N N 128.552 0.05 1 627 73 73 GLU H H 8.040 0.05 1 628 73 73 GLU HA H 4.588 0.05 1 629 73 73 GLU HB2 H 1.921 0.05 1 630 73 73 GLU HB3 H 1.921 0.05 1 631 73 73 GLU HG2 H 2.221 0.05 1 632 73 73 GLU HG3 H 2.221 0.05 1 633 73 73 GLU C C 174.301 0.10 1 634 73 73 GLU CA C 56.710 0.015 1 635 73 73 GLU CB C 34.244 0.015 1 636 73 73 GLU CG C 36.175 0.015 1 637 73 73 GLU N N 117.556 0.05 1 638 74 74 ILE H H 8.850 0.05 1 639 74 74 ILE HA H 4.704 0.05 1 640 74 74 ILE HB H 1.933 0.05 1 641 74 74 ILE HG12 H 1.385 0.05 1 642 74 74 ILE HG13 H 1.385 0.05 1 643 74 74 ILE HG2 H 1.066 0.05 1 644 74 74 ILE HD1 H 0.810 0.05 1 645 74 74 ILE C C 173.775 0.10 1 646 74 74 ILE CA C 62.346 0.015 1 647 74 74 ILE CB C 41.041 0.015 1 648 74 74 ILE CG1 C 27.245 0.015 1 649 74 74 ILE CG2 C 17.709 0.015 1 650 74 74 ILE CD1 C 14.104 0.015 1 651 74 74 ILE N N 123.733 0.05 1 652 75 75 ASP H H 9.325 0.05 1 653 75 75 ASP HA H 5.112 0.05 1 654 75 75 ASP HB2 H 2.981 0.05 2 655 75 75 ASP HB3 H 2.665 0.05 2 656 75 75 ASP C C 176.294 0.10 1 657 75 75 ASP CA C 52.029 0.015 1 658 75 75 ASP CB C 41.691 0.015 1 659 75 75 ASP N N 127.292 0.05 1 660 76 76 HIS H H 8.640 0.05 1 661 76 76 HIS HA H 3.987 0.05 1 662 76 76 HIS HB2 H 3.085 0.05 1 663 76 76 HIS HB3 H 3.085 0.05 1 664 76 76 HIS HD2 H 7.234 0.002 1 665 76 76 HIS C C 177.136 0.10 1 666 76 76 HIS CA C 59.551 0.015 1 667 76 76 HIS CB C 31.180 0.015 1 668 76 76 HIS CD2 C 118.712 0.015 1 669 76 76 HIS N N 122.815 0.05 1 670 76 76 HIS ND1 N 227.646 0.05 1 671 76 76 HIS NE2 N 165.993 0.05 1 672 77 77 ALA H H 8.048 0.05 1 673 77 77 ALA HA H 3.865 0.05 1 674 77 77 ALA HB H 1.290 0.05 1 675 77 77 ALA C C 177.973 0.10 1 676 77 77 ALA CA C 53.844 0.015 1 677 77 77 ALA CB C 18.832 0.015 1 678 77 77 ALA N N 119.533 0.05 1 679 78 78 ASN H H 7.105 0.05 1 680 78 78 ASN HA H 4.463 0.05 1 681 78 78 ASN HB2 H 2.169 0.05 2 682 78 78 ASN HB3 H 2.702 0.05 2 683 78 78 ASN HD21 H 6.955 0.05 2 684 78 78 ASN HD22 H 8.785 0.05 2 685 78 78 ASN C C 172.690 0.10 1 686 78 78 ASN CA C 51.688 0.015 1 687 78 78 ASN CB C 39.440 0.015 1 688 78 78 ASN CG C 177.511 0.10 1 689 78 78 ASN N N 111.623 0.05 1 690 78 78 ASN ND2 N 118.567 0.05 1 691 79 79 PHE H H 6.829 0.05 1 692 79 79 PHE HA H 3.712 0.05 1 693 79 79 PHE HB2 H 2.587 0.05 1 694 79 79 PHE HB3 H 2.587 0.05 1 695 79 79 PHE HD1 H 6.648 0.003 3 696 79 79 PHE HD2 H 6.648 0.003 3 697 79 79 PHE HE1 H 7.235 0.002 3 698 79 79 PHE HE2 H 7.235 0.002 3 699 79 79 PHE C C 173.123 0.10 1 700 79 79 PHE CA C 56.403 0.015 1 701 79 79 PHE CB C 36.207 0.015 1 702 79 79 PHE CD1 C 131.194 0.015 1 703 79 79 PHE CD2 C 131.194 0.015 1 704 79 79 PHE CE1 C 132.004 0.015 1 705 79 79 PHE CE2 C 132.004 0.015 1 706 79 79 PHE N N 116.302 0.05 1 707 80 80 LYS H H 7.930 0.05 1 708 80 80 LYS HA H 5.760 0.05 1 709 80 80 LYS HB2 H 1.827 0.05 1 710 80 80 LYS HB3 H 1.827 0.05 1 711 80 80 LYS HG2 H 1.534 0.05 1 712 80 80 LYS HG3 H 1.534 0.05 1 713 80 80 LYS HD2 H 1.647 0.05 1 714 80 80 LYS HD3 H 1.647 0.05 1 715 80 80 LYS HE2 H 2.789 0.05 1 716 80 80 LYS HE3 H 2.789 0.05 1 717 80 80 LYS C C 174.246 0.10 1 718 80 80 LYS CA C 54.477 0.015 1 719 80 80 LYS CB C 37.050 0.015 1 720 80 80 LYS CG C 25.869 0.015 1 721 80 80 LYS CD C 29.835 0.015 1 722 80 80 LYS N N 118.841 0.05 1 723 81 81 TYR H H 9.635 0.05 1 724 81 81 TYR HA H 5.621 0.05 1 725 81 81 TYR HB2 H 3.023 0.05 1 726 81 81 TYR HB3 H 3.023 0.05 1 727 81 81 TYR HD1 H 7.106 0.001 3 728 81 81 TYR HD2 H 7.106 0.001 3 729 81 81 TYR HE1 H 6.543 0.05 3 730 81 81 TYR HE2 H 6.543 0.05 3 731 81 81 TYR C C 173.973 0.10 1 732 81 81 TYR CA C 55.195 0.015 1 733 81 81 TYR CB C 43.848 0.015 1 734 81 81 TYR CD1 C 132.844 0.015 1 735 81 81 TYR CD2 C 132.844 0.015 1 736 81 81 TYR CE1 C 118.305 0.015 1 737 81 81 TYR CE2 C 118.305 0.015 1 738 81 81 TYR N N 129.034 0.05 1 739 82 82 CYS H H 9.061 0.05 1 740 82 82 CYS HA H 5.561 0.05 1 741 82 82 CYS HB2 H 2.783 0.05 2 742 82 82 CYS HB3 H 3.439 0.05 2 743 82 82 CYS C C 173.358 0.10 1 744 82 82 CYS CA C 55.729 0.015 1 745 82 82 CYS CB C 30.552 0.015 1 746 82 82 CYS N N 124.234 0.05 1 747 83 83 TYR H H 8.533 0.05 1 748 83 83 TYR HA H 5.297 0.05 1 749 83 83 TYR HB2 H 2.678 0.05 1 750 83 83 TYR HB3 H 2.678 0.05 1 751 83 83 TYR HD1 H 6.156 0.005 3 752 83 83 TYR HD2 H 6.156 0.005 3 753 83 83 TYR HE1 H 5.978 0.008 3 754 83 83 TYR HE2 H 5.978 0.008 3 755 83 83 TYR C C 171.968 0.10 1 756 83 83 TYR CA C 55.875 0.015 1 757 83 83 TYR CB C 40.827 0.015 1 758 83 83 TYR CD1 C 132.890 0.015 1 759 83 83 TYR CD2 C 132.890 0.015 1 760 83 83 TYR CE1 C 117.512 0.015 1 761 83 83 TYR CE2 C 117.512 0.015 1 762 83 83 TYR N N 122.751 0.05 1 763 84 84 SER H H 9.195 0.05 1 764 84 84 SER HA H 5.461 0.05 1 765 84 84 SER HB2 H 3.359 0.05 1 766 84 84 SER HB3 H 3.359 0.05 1 767 84 84 SER C C 174.611 0.10 1 768 84 84 SER CA C 56.127 0.015 1 769 84 84 SER CB C 66.133 0.015 1 770 84 84 SER N N 113.382 0.05 1 771 85 85 ILE H H 8.483 0.05 1 772 85 85 ILE HA H 4.612 0.05 1 773 85 85 ILE HB H 1.964 0.05 1 774 85 85 ILE HD1 H 1.157 0.05 1 775 85 85 ILE C C 176.423 0.10 1 776 85 85 ILE CA C 62.862 0.015 1 777 85 85 ILE CB C 37.833 0.015 1 778 85 85 ILE CD1 C 14.460 0.015 1 779 85 85 ILE N N 125.452 0.05 1 780 86 86 ILE HA H 4.850 0.05 1 781 86 86 ILE HB H 2.278 0.05 1 782 86 86 ILE HG12 H 1.283 0.05 1 783 86 86 ILE HG13 H 1.283 0.05 1 784 86 86 ILE HG2 H 0.852 0.05 1 785 86 86 ILE HD1 H 0.852 0.05 1 786 86 86 ILE C C 175.816 0.10 1 787 86 86 ILE CA C 61.145 0.015 1 788 86 86 ILE CB C 40.567 0.015 1 789 86 86 ILE CG1 C 26.353 0.015 1 790 86 86 ILE CG2 C 18.965 0.015 1 791 86 86 ILE CD1 C 14.176 0.015 1 792 87 87 GLU H H 7.581 0.05 1 793 87 87 GLU HA H 4.394 0.05 1 794 87 87 GLU HB2 H 2.288 0.05 1 795 87 87 GLU HB3 H 2.288 0.05 1 796 87 87 GLU HG2 H 2.465 0.05 1 797 87 87 GLU HG3 H 2.465 0.05 1 798 87 87 GLU C C 175.079 0.10 1 799 87 87 GLU CA C 57.628 0.015 1 800 87 87 GLU CB C 35.037 0.015 1 801 87 87 GLU CG C 37.280 0.015 1 802 87 87 GLU N N 121.987 0.05 1 803 88 88 GLY H H 9.111 0.05 1 804 88 88 GLY HA2 H 4.312 0.05 2 805 88 88 GLY HA3 H 3.814 0.05 2 806 88 88 GLY C C 173.661 0.10 1 807 88 88 GLY CA C 44.576 0.015 1 808 88 88 GLY N N 112.995 0.05 1 809 90 90 PRO HA H 4.445 0.05 1 810 90 90 PRO HB2 H 2.190 0.05 2 811 90 90 PRO HB3 H 2.324 0.05 2 812 90 90 PRO HG2 H 1.928 0.05 1 813 90 90 PRO HG3 H 1.928 0.05 1 814 90 90 PRO C C 176.542 0.10 1 815 90 90 PRO CA C 63.488 0.015 1 816 90 90 PRO CB C 32.377 0.015 1 817 90 90 PRO CG C 26.368 0.015 1 818 91 91 LEU H H 7.698 0.05 1 819 91 91 LEU HA H 4.143 0.05 1 820 91 91 LEU HB2 H 1.731 0.05 1 821 91 91 LEU HB3 H 1.731 0.05 1 822 91 91 LEU HG H 1.627 0.05 1 823 91 91 LEU HD1 H 0.616 0.05 2 824 91 91 LEU HD2 H 0.751 0.05 2 825 91 91 LEU C C 177.785 0.10 1 826 91 91 LEU CA C 56.556 0.015 1 827 91 91 LEU CB C 39.443 0.015 1 828 91 91 LEU CG C 27.286 0.015 1 829 91 91 LEU CD1 C 23.088 0.015 2 830 91 91 LEU CD2 C 25.580 0.015 2 831 91 91 LEU N N 117.943 0.05 1 832 92 92 GLY H H 7.531 0.05 1 833 92 92 GLY HA2 H 3.921 0.05 1 834 92 92 GLY HA3 H 3.921 0.05 1 835 92 92 GLY C C 174.805 0.10 1 836 92 92 GLY CA C 46.572 0.015 1 837 92 92 GLY N N 104.338 0.05 1 838 93 93 HIS HB2 H 3.199 0.05 1 839 93 93 HIS HB3 H 3.199 0.05 1 840 93 93 HIS HD2 H 7.040 0.004 1 841 93 93 HIS C C 176.733 0.10 1 842 93 93 HIS CA C 56.289 0.015 1 843 93 93 HIS CB C 31.112 0.015 1 844 93 93 HIS CD2 C 119.539 0.015 1 845 93 93 HIS ND1 N 217.058 0.05 1 846 93 93 HIS NE2 N 167.243 0.05 1 847 94 94 THR H H 7.926 0.05 1 848 94 94 THR HA H 4.988 0.05 1 849 94 94 THR HB H 4.425 0.05 1 850 94 94 THR HG2 H 1.051 0.05 1 851 94 94 THR C C 174.060 0.10 1 852 94 94 THR CA C 62.538 0.015 1 853 94 94 THR CB C 70.313 0.015 1 854 94 94 THR CG2 C 21.915 0.015 1 855 94 94 THR N N 108.659 0.05 1 856 95 95 LEU H H 7.770 0.05 1 857 95 95 LEU HA H 5.111 0.05 1 858 95 95 LEU HB2 H 2.104 0.05 1 859 95 95 LEU HB3 H 2.104 0.05 1 860 95 95 LEU HG H 2.152 0.05 1 861 95 95 LEU HD1 H 0.977 0.05 1 862 95 95 LEU HD2 H 0.977 0.05 1 863 95 95 LEU C C 175.951 0.10 1 864 95 95 LEU CA C 54.055 0.015 1 865 95 95 LEU CB C 44.494 0.015 1 866 95 95 LEU CG C 26.462 0.015 1 867 95 95 LEU CD1 C 26.462 0.015 1 868 95 95 LEU CD2 C 26.462 0.015 1 869 95 95 LEU N N 120.501 0.05 1 870 96 96 GLU H H 9.236 0.05 1 871 96 96 GLU HA H 4.295 0.05 1 872 96 96 GLU HB2 H 1.939 0.05 1 873 96 96 GLU HB3 H 1.939 0.05 1 874 96 96 GLU HG2 H 2.160 0.05 1 875 96 96 GLU HG3 H 2.160 0.05 1 876 96 96 GLU C C 175.898 0.10 1 877 96 96 GLU CA C 57.255 0.015 1 878 96 96 GLU CB C 32.395 0.015 1 879 96 96 GLU CG C 36.171 0.015 1 880 96 96 GLU N N 121.003 0.05 1 881 97 97 LYS H H 7.357 0.05 1 882 97 97 LYS HA H 4.782 0.05 1 883 97 97 LYS HB2 H 1.485 0.05 1 884 97 97 LYS HB3 H 1.485 0.05 1 885 97 97 LYS HG2 H 1.275 0.05 1 886 97 97 LYS HG3 H 1.275 0.05 1 887 97 97 LYS HD2 H 1.275 0.05 1 888 97 97 LYS HD3 H 1.275 0.05 1 889 97 97 LYS C C 174.493 0.10 1 890 97 97 LYS CA C 56.152 0.015 1 891 97 97 LYS CB C 34.773 0.015 1 892 97 97 LYS CG C 23.968 0.015 1 893 97 97 LYS CD C 29.827 0.015 1 894 97 97 LYS CE C 41.490 0.015 1 895 97 97 LYS N N 110.968 0.05 1 896 98 98 ILE H H 7.816 0.05 1 897 98 98 ILE HA H 5.076 0.05 1 898 98 98 ILE HB H 1.673 0.05 1 899 98 98 ILE HG2 H 0.010 0.05 1 900 98 98 ILE HD1 H 0.010 0.05 1 901 98 98 ILE C C 174.660 0.10 1 902 98 98 ILE CA C 59.027 0.015 1 903 98 98 ILE CB C 42.327 0.015 1 904 98 98 ILE CG2 C 16.960 0.015 1 905 98 98 ILE CD1 C 16.960 0.015 1 906 98 98 ILE N N 117.721 0.05 1 907 99 99 PRO HA H 4.868 0.05 1 908 99 99 PRO HB2 H 1.904 0.05 1 909 99 99 PRO HB3 H 1.904 0.05 1 910 99 99 PRO HG2 H 1.953 0.05 1 911 99 99 PRO HG3 H 1.953 0.05 1 912 99 99 PRO C C 175.513 0.10 1 913 99 99 PRO CA C 62.240 0.015 1 914 99 99 PRO CB C 33.419 0.015 1 915 99 99 PRO CG C 27.401 0.015 1 916 99 99 PRO CD C 51.774 0.015 1 917 100 100 TYR H H 9.332 0.05 1 918 100 100 TYR HA H 5.052 0.05 1 919 100 100 TYR HB2 H 1.719 0.05 2 920 100 100 TYR HB3 H 2.212 0.05 2 921 100 100 TYR C C 176.505 0.10 1 922 100 100 TYR CA C 57.777 0.015 1 923 100 100 TYR CB C 43.866 0.015 1 924 100 100 TYR N N 123.425 0.05 1 925 101 101 GLU H H 8.871 0.05 1 926 101 101 GLU HA H 5.130 0.05 1 927 101 101 GLU HB2 H 2.050 0.05 1 928 101 101 GLU HB3 H 2.050 0.05 1 929 101 101 GLU HG2 H 2.242 0.05 1 930 101 101 GLU HG3 H 2.242 0.05 1 931 101 101 GLU C C 174.733 0.10 1 932 101 101 GLU CA C 55.315 0.015 1 933 101 101 GLU CB C 33.356 0.015 1 934 101 101 GLU CG C 37.116 0.015 1 935 101 101 GLU N N 121.021 0.05 1 936 102 102 ILE H H 9.623 0.05 1 937 102 102 ILE HA H 4.980 0.05 1 938 102 102 ILE HB H 2.343 0.05 1 939 102 102 ILE HG12 H 1.386 0.05 2 940 102 102 ILE HG13 H 1.861 0.05 2 941 102 102 ILE HG2 H 1.020 0.05 1 942 102 102 ILE HD1 H 1.146 0.05 1 943 102 102 ILE C C 174.184 0.10 1 944 102 102 ILE CA C 60.667 0.015 1 945 102 102 ILE CB C 40.382 0.015 1 946 102 102 ILE CG1 C 28.454 0.015 1 947 102 102 ILE CG2 C 17.477 0.015 1 948 102 102 ILE CD1 C 14.009 0.015 1 949 102 102 ILE N N 127.361 0.05 1 950 103 103 LYS H H 9.050 0.05 1 951 103 103 LYS HA H 5.606 0.05 1 952 103 103 LYS HB2 H 2.011 0.05 2 953 103 103 LYS HB3 H 1.830 0.05 2 954 103 103 LYS HG2 H 1.424 0.05 1 955 103 103 LYS HG3 H 1.424 0.05 1 956 103 103 LYS HD2 H 1.590 0.05 1 957 103 103 LYS HD3 H 1.590 0.05 1 958 103 103 LYS HE2 H 2.986 0.05 1 959 103 103 LYS HE3 H 2.986 0.05 1 960 103 103 LYS C C 175.735 0.10 1 961 103 103 LYS CA C 54.500 0.015 1 962 103 103 LYS CB C 36.387 0.015 1 963 103 103 LYS CG C 25.483 0.015 1 964 103 103 LYS CD C 29.204 0.015 1 965 103 103 LYS CE C 42.205 0.015 1 966 103 103 LYS N N 127.263 0.05 1 967 104 104 MET H H 8.683 0.05 1 968 104 104 MET HA H 5.537 0.05 1 969 104 104 MET HB2 H 1.898 0.05 1 970 104 104 MET HB3 H 1.898 0.05 1 971 104 104 MET HG2 H 2.703 0.05 2 972 104 104 MET HG3 H 2.504 0.05 2 973 104 104 MET C C 173.954 0.10 1 974 104 104 MET CA C 54.136 0.015 1 975 104 104 MET CB C 35.277 0.015 1 976 104 104 MET CG C 33.459 0.015 1 977 104 104 MET N N 122.801 0.05 1 978 105 105 ALA H H 8.619 0.05 1 979 105 105 ALA HA H 4.706 0.05 1 980 105 105 ALA HB H 1.392 0.05 1 981 105 105 ALA C C 176.062 0.10 1 982 105 105 ALA CA C 50.422 0.015 1 983 105 105 ALA CB C 22.848 0.015 1 984 105 105 ALA N N 121.492 0.05 1 985 106 106 ALA H H 8.873 0.05 1 986 106 106 ALA HA H 4.273 0.05 1 987 106 106 ALA HB H 1.412 0.05 1 988 106 106 ALA C C 177.340 0.10 1 989 106 106 ALA CA C 52.465 0.015 1 990 106 106 ALA CB C 18.412 0.015 1 991 106 106 ALA N N 123.161 0.05 1 992 107 107 ALA H H 7.978 0.05 1 993 107 107 ALA HA H 4.307 0.05 1 994 107 107 ALA HB H 1.170 0.05 1 995 107 107 ALA C C 176.418 0.10 1 996 107 107 ALA CA C 50.279 0.015 1 997 107 107 ALA CB C 18.232 0.015 1 998 107 107 ALA N N 126.074 0.05 1 999 108 108 PRO HA H 4.232 0.05 1 1000 108 108 PRO HB2 H 1.725 0.05 2 1001 108 108 PRO HB3 H 2.226 0.05 2 1002 108 108 PRO HG2 H 2.044 0.05 1 1003 108 108 PRO HG3 H 2.044 0.05 1 1004 108 108 PRO HD2 H 3.771 0.05 1 1005 108 108 PRO HD3 H 3.771 0.05 1 1006 108 108 PRO C C 176.230 0.10 1 1007 108 108 PRO CA C 64.503 0.015 1 1008 108 108 PRO CB C 31.766 0.015 1 1009 108 108 PRO CG C 27.411 0.015 1 1010 108 108 PRO CD C 50.403 0.015 1 1011 109 109 HIS H H 7.530 0.05 1 1012 109 109 HIS HA H 4.779 0.05 1 1013 109 109 HIS HB2 H 3.082 0.05 1 1014 109 109 HIS HB3 H 3.082 0.05 1 1015 109 109 HIS HD2 H 6.998 0.005 1 1016 109 109 HIS C C 175.670 0.10 1 1017 109 109 HIS CA C 55.364 0.015 1 1018 109 109 HIS CB C 32.103 0.015 1 1019 109 109 HIS CD2 C 120.229 0.015 1 1020 109 109 HIS N N 113.062 0.05 1 1021 109 109 HIS ND1 N 210.674 0.05 1 1022 109 109 HIS NE2 N 170.724 0.05 1 1023 110 110 GLY HA2 H 4.218 0.05 2 1024 110 110 GLY HA3 H 3.774 0.05 2 1025 110 110 GLY C C 175.305 0.10 1 1026 110 110 GLY CA C 45.706 0.015 1 1027 111 111 GLY H H 8.381 0.05 1 1028 111 111 GLY HA2 H 4.002 0.05 1 1029 111 111 GLY HA3 H 4.002 0.05 1 1030 111 111 GLY C C 174.072 0.10 1 1031 111 111 GLY CA C 45.939 0.015 1 1032 111 111 GLY N N 108.137 0.05 1 1033 112 112 GLY H H 8.070 0.05 1 1034 112 112 GLY HA2 H 4.161 0.05 2 1035 112 112 GLY HA3 H 3.782 0.05 2 1036 112 112 GLY C C 174.946 0.10 1 1037 112 112 GLY CA C 44.184 0.015 1 1038 112 112 GLY N N 107.144 0.05 1 1039 113 113 SER H H 8.967 0.05 1 1040 113 113 SER HA H 5.466 0.05 1 1041 113 113 SER HB2 H 3.460 0.05 1 1042 113 113 SER HB3 H 3.460 0.05 1 1043 113 113 SER C C 173.781 0.10 1 1044 113 113 SER CA C 58.708 0.015 1 1045 113 113 SER CB C 68.016 0.015 1 1046 113 113 SER N N 118.002 0.05 1 1047 114 114 ILE H H 9.070 0.05 1 1048 114 114 ILE HA H 4.552 0.05 1 1049 114 114 ILE HB H 1.707 0.05 1 1050 114 114 ILE HG12 H 1.521 0.05 2 1051 114 114 ILE HG13 H 1.123 0.05 2 1052 114 114 ILE HG2 H 0.810 0.05 1 1053 114 114 ILE HD1 H 0.884 0.05 1 1054 114 114 ILE C C 174.738 0.10 1 1055 114 114 ILE CA C 60.594 0.015 1 1056 114 114 ILE CB C 39.984 0.015 1 1057 114 114 ILE CG1 C 27.354 0.015 1 1058 114 114 ILE CG2 C 17.646 0.015 1 1059 114 114 ILE CD1 C 12.900 0.015 1 1060 114 114 ILE N N 122.139 0.05 1 1061 115 115 LEU H H 9.137 0.05 1 1062 115 115 LEU HA H 5.048 0.05 1 1063 115 115 LEU HB2 H 1.289 0.05 1 1064 115 115 LEU HB3 H 1.289 0.05 1 1065 115 115 LEU HG H 1.254 0.05 1 1066 115 115 LEU HD1 H 0.482 0.05 2 1067 115 115 LEU HD2 H 0.227 0.05 2 1068 115 115 LEU C C 174.553 0.10 1 1069 115 115 LEU CA C 54.312 0.015 1 1070 115 115 LEU CB C 44.219 0.015 1 1071 115 115 LEU CG C 28.161 0.015 1 1072 115 115 LEU CD1 C 24.885 0.015 1 1073 115 115 LEU CD2 C 24.885 0.015 1 1074 115 115 LEU N N 128.432 0.05 1 1075 116 116 LYS H H 8.980 0.05 1 1076 116 116 LYS HA H 5.081 0.05 1 1077 116 116 LYS HB2 H 1.787 0.05 1 1078 116 116 LYS HB3 H 1.787 0.05 1 1079 116 116 LYS HG2 H 1.382 0.05 1 1080 116 116 LYS HG3 H 1.382 0.05 1 1081 116 116 LYS HD2 H 1.595 0.05 1 1082 116 116 LYS HD3 H 1.595 0.05 1 1083 116 116 LYS HE2 H 2.823 0.05 1 1084 116 116 LYS HE3 H 2.823 0.05 1 1085 116 116 LYS C C 175.404 0.10 1 1086 116 116 LYS CA C 55.135 0.015 1 1087 116 116 LYS CB C 34.906 0.015 1 1088 116 116 LYS CG C 24.953 0.015 1 1089 116 116 LYS CD C 29.145 0.015 1 1090 116 116 LYS CE C 41.953 0.015 1 1091 116 116 LYS N N 124.309 0.05 1 1092 117 117 ILE H H 8.920 0.05 1 1093 117 117 ILE HA H 5.192 0.05 1 1094 117 117 ILE HB H 1.871 0.05 1 1095 117 117 ILE HG2 H 1.055 0.05 1 1096 117 117 ILE HD1 H 0.841 0.05 1 1097 117 117 ILE C C 176.331 0.10 1 1098 117 117 ILE CA C 60.646 0.015 1 1099 117 117 ILE CB C 40.806 0.015 1 1100 117 117 ILE CG1 C 28.363 0.015 1 1101 117 117 ILE CG2 C 17.632 0.015 1 1102 117 117 ILE CD1 C 13.717 0.015 1 1103 117 117 ILE N N 126.520 0.05 1 1104 118 118 THR H H 9.537 0.05 1 1105 118 118 THR HA H 5.344 0.05 1 1106 118 118 THR HB H 4.113 0.05 1 1107 118 118 THR HG2 H 1.170 0.05 1 1108 118 118 THR C C 173.497 0.10 1 1109 118 118 THR CA C 61.672 0.015 1 1110 118 118 THR CB C 70.295 0.015 1 1111 118 118 THR CG2 C 21.419 0.015 1 1112 118 118 THR N N 127.230 0.05 1 1113 119 119 SER H H 9.200 0.05 1 1114 119 119 SER HA H 4.854 0.05 1 1115 119 119 SER C C 172.786 0.10 1 1116 119 119 SER CA C 55.720 0.015 1 1117 119 119 SER CB C 65.378 0.015 1 1118 119 119 SER N N 121.358 0.05 1 1119 120 120 LYS H H 7.968 0.05 1 1120 120 120 LYS HA H 5.254 0.05 1 1121 120 120 LYS HB2 H 1.492 0.05 1 1122 120 120 LYS HB3 H 1.492 0.05 1 1123 120 120 LYS HG2 H 1.269 0.05 1 1124 120 120 LYS HG3 H 1.269 0.05 1 1125 120 120 LYS HD2 H 1.592 0.05 1 1126 120 120 LYS HD3 H 1.592 0.05 1 1127 120 120 LYS HE2 H 2.796 0.05 1 1128 120 120 LYS HE3 H 2.796 0.05 1 1129 120 120 LYS C C 173.177 0.10 1 1130 120 120 LYS CA C 54.240 0.015 1 1131 120 120 LYS CB C 35.250 0.015 1 1132 120 120 LYS CE C 42.438 0.015 1 1133 120 120 LYS N N 121.821 0.05 1 1134 121 121 TYR H H 9.206 0.05 1 1135 121 121 TYR HA H 4.572 0.05 1 1136 121 121 TYR HB2 H 2.734 0.05 1 1137 121 121 TYR HB3 H 2.734 0.05 1 1138 121 121 TYR HD1 H 7.101 0.004 3 1139 121 121 TYR HD2 H 7.101 0.004 3 1140 121 121 TYR HE1 H 6.685 0.001 3 1141 121 121 TYR HE2 H 6.685 0.001 3 1142 121 121 TYR C C 175.585 0.10 1 1143 121 121 TYR CA C 57.268 0.015 1 1144 121 121 TYR CB C 40.001 0.015 1 1145 121 121 TYR CD1 C 132.840 0.015 1 1146 121 121 TYR CD2 C 132.840 0.015 1 1147 121 121 TYR CE1 C 117.935 0.015 1 1148 121 121 TYR CE2 C 117.935 0.015 1 1149 121 121 TYR N N 120.263 0.05 1 1150 122 122 HIS H H 8.030 0.05 1 1151 122 122 HIS HA H 5.347 0.05 1 1152 122 122 HIS HB2 H 3.258 0.05 1 1153 122 122 HIS HB3 H 3.258 0.05 1 1154 122 122 HIS HD2 H 6.684 0.004 1 1155 122 122 HIS HE1 H 7.592 0.05 1 1156 122 122 HIS C C 175.918 0.10 1 1157 122 122 HIS CA C 55.186 0.015 1 1158 122 122 HIS CB C 30.249 0.015 1 1159 122 122 HIS CD2 C 121.459 0.015 1 1160 122 122 HIS CE1 C 137.927 0.015 1 1161 122 122 HIS N N 123.701 0.05 1 1162 122 122 HIS ND1 N 194.279 0.05 1 1163 122 122 HIS NE2 N 202.021 0.05 1 1164 123 123 THR H H 9.217 0.05 1 1165 123 123 THR HA H 4.962 0.05 1 1166 123 123 THR HB H 4.325 0.05 1 1167 123 123 THR HG2 H 1.194 0.05 1 1168 123 123 THR C C 174.899 0.10 1 1169 123 123 THR CA C 60.185 0.015 1 1170 123 123 THR CB C 70.483 0.015 1 1171 123 123 THR CG2 C 22.968 0.015 1 1172 123 123 THR N N 116.124 0.05 1 1173 124 124 LYS H H 8.552 0.05 1 1174 124 124 LYS HA H 4.470 0.05 1 1175 124 124 LYS HB2 H 1.593 0.05 1 1176 124 124 LYS HB3 H 1.593 0.05 1 1177 124 124 LYS HG2 H 1.309 0.05 1 1178 124 124 LYS HG3 H 1.309 0.05 1 1179 124 124 LYS HD2 H 1.593 0.05 1 1180 124 124 LYS HD3 H 1.593 0.05 1 1181 124 124 LYS HE2 H 2.812 0.05 1 1182 124 124 LYS HE3 H 2.812 0.05 1 1183 124 124 LYS C C 177.613 0.10 1 1184 124 124 LYS CA C 55.878 0.015 1 1185 124 124 LYS CB C 33.653 0.015 1 1186 124 124 LYS CG C 25.805 0.015 1 1187 124 124 LYS CD C 29.348 0.015 1 1188 124 124 LYS CE C 42.274 0.015 1 1189 124 124 LYS N N 121.447 0.05 1 1190 125 125 GLY H H 8.926 0.05 1 1191 125 125 GLY HA2 H 4.809 0.05 1 1192 125 125 GLY HA3 H 4.809 0.05 1 1193 125 125 GLY C C 174.602 0.10 1 1194 125 125 GLY CA C 46.934 0.015 1 1195 125 125 GLY N N 113.862 0.05 1 1196 126 126 ASN HA H 4.876 0.05 1 1197 126 126 ASN HB2 H 2.971 0.05 2 1198 126 126 ASN HB3 H 2.835 0.05 2 1199 126 126 ASN HD21 H 6.926 0.05 2 1200 126 126 ASN HD22 H 7.572 0.05 2 1201 126 126 ASN C C 175.279 0.10 1 1202 126 126 ASN CA C 52.483 0.015 1 1203 126 126 ASN CB C 38.154 0.015 1 1204 126 126 ASN CG C 177.219 0.10 1 1205 126 126 ASN ND2 N 112.665 0.05 1 1206 127 127 ALA H H 7.766 0.05 1 1207 127 127 ALA HA H 4.373 0.05 1 1208 127 127 ALA HB H 1.601 0.05 1 1209 127 127 ALA C C 177.675 0.10 1 1210 127 127 ALA CA C 52.900 0.015 1 1211 127 127 ALA CB C 19.961 0.015 1 1212 127 127 ALA N N 122.363 0.05 1 1213 128 128 SER H H 8.473 0.05 1 1214 128 128 SER HA H 4.563 0.05 1 1215 128 128 SER HB2 H 3.796 0.05 1 1216 128 128 SER HB3 H 3.796 0.05 1 1217 128 128 SER C C 173.954 0.10 1 1218 128 128 SER CA C 57.007 0.015 1 1219 128 128 SER CB C 64.466 0.015 1 1220 128 128 SER N N 116.155 0.05 1 1221 129 129 ILE H H 7.394 0.05 1 1222 129 129 ILE HA H 4.058 0.05 1 1223 129 129 ILE HB H 1.279 0.05 1 1224 129 129 ILE HG12 H 0.721 0.05 1 1225 129 129 ILE HG13 H 0.721 0.05 1 1226 129 129 ILE HG2 H 0.410 0.05 1 1227 129 129 ILE HD1 H 0.495 0.008 1 1228 129 129 ILE C C 174.795 0.10 1 1229 129 129 ILE CA C 58.855 0.015 1 1230 129 129 ILE CB C 39.275 0.015 1 1231 129 129 ILE CG1 C 27.128 0.015 1 1232 129 129 ILE CG2 C 18.438 0.015 1 1233 129 129 ILE CD1 C 13.258 0.015 1 1234 129 129 ILE N N 118.624 0.05 1 1235 130 130 ASN H H 8.613 0.05 1 1236 130 130 ASN HA H 4.755 0.05 1 1237 130 130 ASN HB2 H 2.906 0.05 2 1238 130 130 ASN HB3 H 2.703 0.05 2 1239 130 130 ASN HD21 H 7.646 0.05 2 1240 130 130 ASN HD22 H 7.044 0.05 2 1241 130 130 ASN C C 175.745 0.10 1 1242 130 130 ASN CA C 52.035 0.015 1 1243 130 130 ASN CB C 38.955 0.015 1 1244 130 130 ASN CG C 177.082 0.10 1 1245 130 130 ASN N N 123.820 0.05 1 1246 130 130 ASN ND2 N 112.877 0.016 1 1247 131 131 GLU H H 8.937 0.05 1 1248 131 131 GLU HA H 3.694 0.05 1 1249 131 131 GLU HB2 H 2.029 0.05 1 1250 131 131 GLU HB3 H 2.029 0.05 1 1251 131 131 GLU HG2 H 2.221 0.05 1 1252 131 131 GLU HG3 H 2.221 0.05 1 1253 131 131 GLU C C 178.470 0.10 1 1254 131 131 GLU CA C 59.794 0.015 1 1255 131 131 GLU CB C 29.551 0.015 1 1256 131 131 GLU CG C 36.649 0.015 1 1257 131 131 GLU N N 124.942 0.05 1 1258 132 132 GLU H H 8.432 0.05 1 1259 132 132 GLU HA H 4.009 0.05 1 1260 132 132 GLU HB2 H 2.101 0.05 1 1261 132 132 GLU HB3 H 2.101 0.05 1 1262 132 132 GLU HG2 H 2.347 0.05 1 1263 132 132 GLU HG3 H 2.347 0.05 1 1264 132 132 GLU C C 179.573 0.10 1 1265 132 132 GLU CA C 59.614 0.015 1 1266 132 132 GLU CB C 29.146 0.015 1 1267 132 132 GLU CG C 36.457 0.015 1 1268 132 132 GLU N N 118.882 0.05 1 1269 133 133 GLU H H 7.615 0.05 1 1270 133 133 GLU HA H 4.086 0.05 1 1271 133 133 GLU HB2 H 2.053 0.05 1 1272 133 133 GLU HB3 H 2.053 0.05 1 1273 133 133 GLU HG2 H 2.254 0.05 1 1274 133 133 GLU HG3 H 2.254 0.05 1 1275 133 133 GLU C C 179.803 0.10 1 1276 133 133 GLU CA C 58.940 0.015 1 1277 133 133 GLU CB C 29.572 0.015 1 1278 133 133 GLU CG C 36.613 0.015 1 1279 133 133 GLU N N 120.372 0.05 1 1280 134 134 ILE H H 7.363 0.05 1 1281 134 134 ILE HA H 3.570 0.05 1 1282 134 134 ILE HB H 1.676 0.05 1 1283 134 134 ILE HG2 H 0.209 0.01 1 1284 134 134 ILE HD1 H -0.060 0.05 1 1285 134 134 ILE C C 178.994 0.10 1 1286 134 134 ILE CA C 63.377 0.015 1 1287 134 134 ILE CB C 36.941 0.015 1 1288 134 134 ILE CG1 C 27.431 0.015 1 1289 134 134 ILE CG2 C 16.412 0.015 1 1290 134 134 ILE CD1 C 10.977 0.015 1 1291 134 134 ILE N N 121.225 0.05 1 1292 135 135 LYS H H 7.990 0.05 1 1293 135 135 LYS HA H 3.882 0.05 1 1294 135 135 LYS HB2 H 1.874 0.05 1 1295 135 135 LYS HB3 H 1.874 0.05 1 1296 135 135 LYS HG2 H 1.395 0.05 1 1297 135 135 LYS HG3 H 1.395 0.05 1 1298 135 135 LYS HD2 H 1.697 0.05 1 1299 135 135 LYS HD3 H 1.697 0.05 1 1300 135 135 LYS HE2 H 2.942 0.05 1 1301 135 135 LYS HE3 H 2.942 0.05 1 1302 135 135 LYS C C 178.678 0.10 1 1303 135 135 LYS CA C 60.003 0.015 1 1304 135 135 LYS CB C 32.584 0.015 1 1305 135 135 LYS CG C 24.999 0.015 1 1306 135 135 LYS CD C 29.493 0.015 1 1307 135 135 LYS CE C 42.051 0.015 1 1308 135 135 LYS N N 121.291 0.05 1 1309 136 136 ALA H H 7.936 0.05 1 1310 136 136 ALA HA H 4.223 0.05 1 1311 136 136 ALA HB H 1.494 0.05 1 1312 136 136 ALA C C 181.196 0.10 1 1313 136 136 ALA CA C 54.972 0.015 1 1314 136 136 ALA CB C 18.084 0.015 1 1315 136 136 ALA N N 121.268 0.05 1 1316 137 137 GLY H H 8.103 0.05 1 1317 137 137 GLY HA2 H 3.997 0.05 1 1318 137 137 GLY HA3 H 3.997 0.05 1 1319 137 137 GLY C C 177.086 0.10 1 1320 137 137 GLY CA C 47.194 0.015 1 1321 137 137 GLY N N 106.690 0.05 1 1322 138 138 LYS H H 8.164 0.05 1 1323 138 138 LYS HA H 4.229 0.05 1 1324 138 138 LYS HB2 H 2.079 0.05 1 1325 138 138 LYS HB3 H 2.079 0.05 1 1326 138 138 LYS HG2 H 1.399 0.05 1 1327 138 138 LYS HG3 H 1.399 0.05 1 1328 138 138 LYS HD2 H 1.596 0.05 1 1329 138 138 LYS HD3 H 1.596 0.05 1 1330 138 138 LYS HE2 H 2.810 0.05 1 1331 138 138 LYS HE3 H 2.810 0.05 1 1332 138 138 LYS C C 179.747 0.10 1 1333 138 138 LYS CA C 59.700 0.015 1 1334 138 138 LYS CB C 32.614 0.015 1 1335 138 138 LYS CG C 24.814 0.015 1 1336 138 138 LYS CD C 29.723 0.015 1 1337 138 138 LYS CE C 41.759 0.015 1 1338 138 138 LYS N N 124.603 0.05 1 1339 139 139 GLU H H 8.194 0.05 1 1340 139 139 GLU HA H 4.197 0.05 1 1341 139 139 GLU HB2 H 2.302 0.05 1 1342 139 139 GLU HB3 H 2.302 0.05 1 1343 139 139 GLU HG2 H 2.461 0.05 1 1344 139 139 GLU HG3 H 2.461 0.05 1 1345 139 139 GLU C C 180.031 0.10 1 1346 139 139 GLU CA C 59.280 0.015 1 1347 139 139 GLU CB C 29.600 0.015 1 1348 139 139 GLU CG C 36.264 0.015 1 1349 139 139 GLU N N 120.582 0.05 1 1350 140 140 LYS H H 8.129 0.05 1 1351 140 140 LYS HA H 4.252 0.05 1 1352 140 140 LYS HB2 H 2.025 0.05 1 1353 140 140 LYS HB3 H 2.025 0.05 1 1354 140 140 LYS HG2 H 1.416 0.05 1 1355 140 140 LYS HG3 H 1.416 0.05 1 1356 140 140 LYS HD2 H 1.593 0.05 1 1357 140 140 LYS HD3 H 1.593 0.05 1 1358 140 140 LYS HE2 H 3.061 0.05 1 1359 140 140 LYS HE3 H 3.061 0.05 1 1360 140 140 LYS C C 179.310 0.10 1 1361 140 140 LYS CA C 59.318 0.015 1 1362 140 140 LYS CB C 32.743 0.015 1 1363 140 140 LYS CG C 24.831 0.015 1 1364 140 140 LYS CD C 29.251 0.015 1 1365 140 140 LYS CE C 41.681 0.015 1 1366 140 140 LYS N N 121.488 0.05 1 1367 141 141 ALA H H 7.993 0.05 1 1368 141 141 ALA HA H 4.071 0.05 1 1369 141 141 ALA HB H 1.604 0.05 1 1370 141 141 ALA C C 180.160 0.10 1 1371 141 141 ALA CA C 55.531 0.015 1 1372 141 141 ALA CB C 18.160 0.015 1 1373 141 141 ALA N N 122.258 0.05 1 1374 142 142 ALA H H 8.225 0.05 1 1375 142 142 ALA HA H 4.279 0.05 1 1376 142 142 ALA HB H 1.594 0.05 1 1377 142 142 ALA C C 180.816 0.05 1 1378 142 142 ALA CA C 55.094 0.05 1 1379 142 142 ALA CB C 18.127 0.05 1 1380 142 142 ALA N N 121.695 0.05 1 1381 143 143 GLY H H 8.193 0.05 1 1382 143 143 GLY HA2 H 3.941 0.05 1 1383 143 143 GLY HA3 H 3.941 0.05 1 1384 143 143 GLY C C 176.959 0.10 1 1385 143 143 GLY CA C 46.850 0.015 1 1386 143 143 GLY N N 105.869 0.05 1 1387 144 144 LEU H H 7.869 0.05 1 1388 144 144 LEU HA H 4.041 0.05 1 1389 144 144 LEU HB2 H 1.832 0.05 1 1390 144 144 LEU HB3 H 1.832 0.05 1 1391 144 144 LEU HG H 1.466 0.05 1 1392 144 144 LEU HD1 H 0.669 0.05 1 1393 144 144 LEU HD2 H 0.669 0.05 1 1394 144 144 LEU C C 178.142 0.10 1 1395 144 144 LEU CA C 57.882 0.015 1 1396 144 144 LEU CB C 41.087 0.015 1 1397 144 144 LEU CG C 26.734 0.015 1 1398 144 144 LEU CD1 C 24.086 0.015 1 1399 144 144 LEU CD2 C 24.086 0.015 1 1400 144 144 LEU N N 124.687 0.05 1 1401 145 145 PHE H H 7.947 0.05 1 1402 145 145 PHE HB2 H 3.000 0.05 1 1403 145 145 PHE HB3 H 3.000 0.05 1 1404 145 145 PHE HD1 H 6.550 0.001 3 1405 145 145 PHE HD2 H 6.550 0.001 3 1406 145 145 PHE HE1 H 6.781 0.008 3 1407 145 145 PHE HE2 H 6.781 0.008 3 1408 145 145 PHE C C 177.399 0.10 1 1409 145 145 PHE CA C 62.030 0.015 1 1410 145 145 PHE CB C 38.341 0.015 1 1411 145 145 PHE CD1 C 131.234 0.015 1 1412 145 145 PHE CD2 C 131.234 0.015 1 1413 145 145 PHE CE1 C 130.366 0.015 1 1414 145 145 PHE CE2 C 130.366 0.015 1 1415 145 145 PHE N N 118.175 0.05 1 1416 146 146 LYS H H 8.090 0.05 1 1417 146 146 LYS HA H 3.869 0.05 1 1418 146 146 LYS HB2 H 1.888 0.05 1 1419 146 146 LYS HB3 H 1.888 0.05 1 1420 146 146 LYS HG2 H 1.668 0.05 1 1421 146 146 LYS HG3 H 1.668 0.05 1 1422 146 146 LYS HD2 H 1.742 0.05 1 1423 146 146 LYS HD3 H 1.742 0.05 1 1424 146 146 LYS HE2 H 3.032 0.05 1 1425 146 146 LYS HE3 H 3.032 0.05 1 1426 146 146 LYS C C 179.323 0.10 1 1427 146 146 LYS CA C 58.778 0.015 1 1428 146 146 LYS CB C 31.896 0.015 1 1429 146 146 LYS CG C 24.974 0.015 1 1430 146 146 LYS CD C 28.638 0.015 1 1431 146 146 LYS CE C 42.106 0.015 1 1432 146 146 LYS N N 117.542 0.05 1 1433 147 147 ALA H H 7.837 0.05 1 1434 147 147 ALA HA H 4.276 0.05 1 1435 147 147 ALA HB H 1.527 0.05 1 1436 147 147 ALA C C 180.994 0.10 1 1437 147 147 ALA CA C 55.038 0.015 1 1438 147 147 ALA CB C 18.110 0.015 1 1439 147 147 ALA N N 122.737 0.05 1 1440 148 148 VAL H H 8.123 0.05 1 1441 148 148 VAL HA H 3.487 0.05 1 1442 148 148 VAL HB H 2.038 0.05 1 1443 148 148 VAL HG1 H 0.905 0.05 1 1444 148 148 VAL HG2 H 0.905 0.05 1 1445 148 148 VAL C C 177.076 0.10 1 1446 148 148 VAL CA C 66.937 0.015 1 1447 148 148 VAL CB C 30.921 0.015 1 1448 148 148 VAL CG1 C 21.454 0.015 2 1449 148 148 VAL CG2 C 23.658 0.015 2 1450 148 148 VAL N N 120.859 0.05 1 1451 149 149 GLU H H 8.576 0.05 1 1452 149 149 GLU HA H 3.477 0.05 1 1453 149 149 GLU HB2 H 1.952 0.05 1 1454 149 149 GLU HB3 H 1.952 0.05 1 1455 149 149 GLU HG2 H 1.952 0.05 1 1456 149 149 GLU HG3 H 1.952 0.05 1 1457 149 149 GLU C C 177.469 0.10 1 1458 149 149 GLU CA C 60.537 0.015 1 1459 149 149 GLU CB C 30.437 0.015 1 1460 149 149 GLU CG C 37.618 0.015 1 1461 149 149 GLU N N 120.696 0.05 1 1462 150 150 ALA H H 8.123 0.05 1 1463 150 150 ALA HA H 4.064 0.05 1 1464 150 150 ALA HB H 1.542 0.05 1 1465 150 150 ALA C C 180.947 0.10 1 1466 150 150 ALA CA C 55.334 0.015 1 1467 150 150 ALA CB C 18.084 0.015 1 1468 150 150 ALA N N 118.669 0.05 1 1469 151 151 TYR H H 7.809 0.05 1 1470 151 151 TYR HA H 4.309 0.05 1 1471 151 151 TYR HB2 H 3.284 0.05 1 1472 151 151 TYR HB3 H 3.284 0.05 1 1473 151 151 TYR HD1 H 6.984 0.002 3 1474 151 151 TYR HD2 H 6.984 0.002 3 1475 151 151 TYR HE1 H 6.482 0.001 3 1476 151 151 TYR HE2 H 6.482 0.001 3 1477 151 151 TYR C C 178.687 0.10 1 1478 151 151 TYR CA C 62.192 0.015 1 1479 151 151 TYR CB C 38.610 0.015 1 1480 151 151 TYR CD1 C 133.220 0.015 1 1481 151 151 TYR CD2 C 133.220 0.015 1 1482 151 151 TYR CE1 C 117.673 0.015 1 1483 151 151 TYR CE2 C 117.673 0.015 1 1484 151 151 TYR N N 120.263 0.05 1 1485 152 152 LEU H H 8.570 0.05 1 1486 152 152 LEU HA H 4.004 0.05 1 1487 152 152 LEU HB2 H 1.371 0.05 2 1488 152 152 LEU HB3 H 2.032 0.05 2 1489 152 152 LEU HG H 0.854 0.05 1 1490 152 152 LEU HD1 H 1.051 0.05 1 1491 152 152 LEU HD2 H 1.051 0.05 1 1492 152 152 LEU C C 180.345 0.10 1 1493 152 152 LEU CA C 57.456 0.015 1 1494 152 152 LEU CB C 41.680 0.015 1 1495 152 152 LEU CG C 27.318 0.015 1 1496 152 152 LEU CD1 C 22.944 0.015 1 1497 152 152 LEU CD2 C 22.944 0.015 1 1498 152 152 LEU N N 121.012 0.05 1 1499 153 153 LEU H H 8.366 0.05 1 1500 153 153 LEU HA H 4.149 0.05 1 1501 153 153 LEU HB2 H 1.803 0.05 2 1502 153 153 LEU HB3 H 1.389 0.05 2 1503 153 153 LEU HG H 1.803 0.05 1 1504 153 153 LEU HD1 H 0.815 0.05 1 1505 153 153 LEU HD2 H 0.815 0.05 1 1506 153 153 LEU C C 178.672 0.10 1 1507 153 153 LEU CA C 57.040 0.015 1 1508 153 153 LEU CB C 41.878 0.015 1 1509 153 153 LEU CG C 25.596 0.015 1 1510 153 153 LEU CD1 C 22.481 0.015 2 1511 153 153 LEU CD2 C 25.596 0.015 2 1512 153 153 LEU N N 119.836 0.05 1 1513 154 154 ALA H H 7.472 0.05 1 1514 154 154 ALA HA H 4.137 0.05 1 1515 154 154 ALA HB H 1.237 0.05 1 1516 154 154 ALA C C 176.552 0.10 1 1517 154 154 ALA CA C 52.600 0.015 1 1518 154 154 ALA CB C 18.913 0.015 1 1519 154 154 ALA N N 119.364 0.05 1 1520 155 155 HIS H H 7.226 0.05 1 1521 155 155 HIS HA H 4.866 0.05 1 1522 155 155 HIS HB2 H 2.979 0.05 2 1523 155 155 HIS HB3 H 2.610 0.05 2 1524 155 155 HIS HD2 H 6.660 0.004 1 1525 155 155 HIS HE1 H 8.169 0.05 1 1526 155 155 HIS C C 176.928 0.10 1 1527 155 155 HIS CA C 53.187 0.015 1 1528 155 155 HIS CB C 27.890 0.015 1 1529 155 155 HIS CD2 C 121.644 0.015 1 1530 155 155 HIS CE1 C 136.343 0.015 1 1531 155 155 HIS N N 115.605 0.05 1 1532 155 155 HIS ND1 N 169.571 0.05 1 1533 155 155 HIS NE2 N 176.526 0.05 1 1534 156 156 PRO HA H 4.357 0.05 1 1535 156 156 PRO HB2 H 2.353 0.05 2 1536 156 156 PRO HB3 H 1.937 0.05 2 1537 156 156 PRO HG2 H 1.937 0.05 1 1538 156 156 PRO HG3 H 1.937 0.05 1 1539 156 156 PRO HD2 H 3.620 0.05 1 1540 156 156 PRO HD3 H 3.620 0.05 1 1541 156 156 PRO C C 175.916 0.10 1 1542 156 156 PRO CA C 64.795 0.015 1 1543 156 156 PRO CB C 32.092 0.015 1 1544 156 156 PRO CG C 27.030 0.015 1 1545 156 156 PRO CD C 50.324 0.015 1 1546 157 157 ASP H H 8.530 0.05 1 1547 157 157 ASP HA H 4.593 0.05 1 1548 157 157 ASP HB2 H 2.643 0.05 1 1549 157 157 ASP HB3 H 2.643 0.05 1 1550 157 157 ASP C C 176.710 0.10 1 1551 157 157 ASP CA C 53.938 0.015 1 1552 157 157 ASP CB C 40.541 0.015 1 1553 157 157 ASP N N 113.735 0.05 1 1554 158 158 ALA H H 7.850 0.05 1 1555 158 158 ALA HA H 4.226 0.05 1 1556 158 158 ALA HB H 1.499 0.05 1 1557 158 158 ALA C C 178.175 0.10 1 1558 158 158 ALA CA C 52.581 0.015 1 1559 158 158 ALA CB C 19.405 0.015 1 1560 158 158 ALA N N 124.545 0.05 1 1561 159 159 TYR H H 8.856 0.05 1 1562 159 159 TYR HA H 4.095 0.05 1 1563 159 159 TYR HB2 H 3.151 0.05 1 1564 159 159 TYR HB3 H 3.151 0.05 1 1565 159 159 TYR HD1 H 6.862 0.001 3 1566 159 159 TYR HD2 H 6.862 0.001 3 1567 159 159 TYR HE1 H 6.775 0.002 3 1568 159 159 TYR HE2 H 6.775 0.002 3 1569 159 159 TYR C C 173.923 0.10 1 1570 159 159 TYR CA C 59.665 0.015 1 1571 159 159 TYR CB C 35.146 0.015 1 1572 159 159 TYR CD1 C 133.485 0.015 1 1573 159 159 TYR CD2 C 133.485 0.015 1 1574 159 159 TYR CE1 C 117.910 0.015 1 1575 159 159 TYR CE2 C 117.910 0.015 1 1576 159 159 TYR N N 118.196 0.05 1 1577 160 160 CYS H H 7.468 0.05 1 1578 160 160 CYS HA H 4.336 0.05 1 1579 160 160 CYS HB2 H 2.885 0.05 1 1580 160 160 CYS HB3 H 2.885 0.05 1 1581 160 160 CYS C C 179.370 0.10 1 1582 160 160 CYS CA C 60.674 0.015 1 1583 160 160 CYS CB C 28.938 0.015 1 1584 160 160 CYS N N 120.232 0.05 1 stop_ save_