data_15345 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Blo t 5 ; _BMRB_accession_number 15345 _BMRB_flat_file_name bmr15345.str _Entry_type original _Submission_date 2007-06-29 _Accession_date 2007-06-29 _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 Chan 'Siew Leong' . . 2 Mok 'Yu Keung' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 438 "13C chemical shifts" 346 "15N chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-10-20 update BMRB 'complete entry citation' 2008-08-06 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Nuclear Magnetic Resonance Structure and IgE Epitopes of Blo t 5, a Major Dust Mite Allergen' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18684949 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chan 'Siew Leong' . . 2 Ong 'Tan Ching' . . 3 Gao 'Yun Feng' . . 4 Tiong 'Yuen Sung' . . 5 Wang 'De Yun' . . 6 Chew 'Fook Tim' . . 7 Mok 'Yu Keung' . . stop_ _Journal_abbreviation 'J. Immunol.' _Journal_name_full 'The Journal of Immunology' _Journal_volume 181 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2586 _Page_last 2596 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Blo t 5' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Blo t 5' $Blo_t_5 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_Blo_t_5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Blo_t_5 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; KKDDFRNEFDHLLIEQANHA IEKGEHQLLYLQHQLDELNE NKSKELQEKIIRELDVVCAM IEGAQGALERELKRTDLNIL ERFNYEEAQTLSKILLKDLK ETEQKVKDIQTQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 6 LYS 2 7 LYS 3 8 ASP 4 9 ASP 5 10 PHE 6 11 ARG 7 12 ASN 8 13 GLU 9 14 PHE 10 15 ASP 11 16 HIS 12 17 LEU 13 18 LEU 14 19 ILE 15 20 GLU 16 21 GLN 17 22 ALA 18 23 ASN 19 24 HIS 20 25 ALA 21 26 ILE 22 27 GLU 23 28 LYS 24 29 GLY 25 30 GLU 26 31 HIS 27 32 GLN 28 33 LEU 29 34 LEU 30 35 TYR 31 36 LEU 32 37 GLN 33 38 HIS 34 39 GLN 35 40 LEU 36 41 ASP 37 42 GLU 38 43 LEU 39 44 ASN 40 45 GLU 41 46 ASN 42 47 LYS 43 48 SER 44 49 LYS 45 50 GLU 46 51 LEU 47 52 GLN 48 53 GLU 49 54 LYS 50 55 ILE 51 56 ILE 52 57 ARG 53 58 GLU 54 59 LEU 55 60 ASP 56 61 VAL 57 62 VAL 58 63 CYS 59 64 ALA 60 65 MET 61 66 ILE 62 67 GLU 63 68 GLY 64 69 ALA 65 70 GLN 66 71 GLY 67 72 ALA 68 73 LEU 69 74 GLU 70 75 ARG 71 76 GLU 72 77 LEU 73 78 LYS 74 79 ARG 75 80 THR 76 81 ASP 77 82 LEU 78 83 ASN 79 84 ILE 80 85 LEU 81 86 GLU 82 87 ARG 83 88 PHE 84 89 ASN 85 90 TYR 86 91 GLU 87 92 GLU 88 93 ALA 89 94 GLN 90 95 THR 91 96 LEU 92 97 SER 93 98 LYS 94 99 ILE 95 100 LEU 96 101 LEU 97 102 LYS 98 103 ASP 99 104 LEU 100 105 LYS 101 106 GLU 102 107 THR 103 108 GLU 104 109 GLN 105 110 LYS 106 111 VAL 107 112 LYS 108 113 ASP 109 114 ILE 110 115 GLN 111 116 THR 112 117 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2JMH "Nmr Solution Structure Of Blo T 5, A Major Mite Allergen From Blomia Tropicalis" 100.00 119 100.00 100.00 9.68e-71 PDB 2JRK "Nmr Structure And Epitope Mapping Of Blo T 5" 100.00 112 100.00 100.00 9.35e-71 PDB 2MEY "Rdc Refined Solution Structure Of Blo T 5" 100.00 119 100.00 100.00 9.68e-71 GB AAD10850 "major IgE-binding protein Blo t 5 [Blomia tropicalis]" 100.00 134 100.00 100.00 8.10e-71 GB ABH06351 "Blo t 5 allergen [Blomia tropicalis]" 100.00 134 100.00 100.00 8.10e-71 GB ABH06352 "Blo t 5 allergen [Blomia tropicalis]" 100.00 134 100.00 100.00 9.75e-71 GB ABH06353 "Blo t 5 allergen [Blomia tropicalis]" 100.00 134 100.00 100.00 8.10e-71 GB ABH06354 "Blo t 5 allergen [Blomia tropicalis]" 100.00 134 100.00 100.00 8.10e-71 SP O96870 "RecName: Full=Mite allergen Blo t 5; AltName: Allergen=Blo t 5" 100.00 134 100.00 100.00 8.10e-71 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Blo_t_5 'Blomia tropicalis' 40697 Eukaryota Metazoa Blomia tropicalis 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 $Blo_t_5 'recombinant technology' . Escherichia coli BL21 pET-M stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_C13_N15 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Blo_t_5 2 mM '[U-99% 13C; U-99% 15N]' stop_ save_ save_C13 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Blo_t_5 2 mM '[U-100% 13C]' stop_ save_ save_N15 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Blo_t_5 2 mM '[U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $C13_N15 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $C13_N15 save_ save_3D_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $C13 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $N15 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $N15 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $C13_N15 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $C13_N15 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 7 . 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 carbons' ppm 0 external indirect . . . 1 DSS H 1 'methyl protons' ppm 0 external indirect . . . 1 DSS N 15 nitrogen ppm 0 external indirect . . . 1 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 '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' stop_ loop_ _Sample_label $C13_N15 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Blo t 5' _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 6 1 LYS H H 8.587 0.05 9 2 6 1 LYS HA H 4.341 0.05 9 3 6 1 LYS HB2 H 1.753 0.05 9 4 6 1 LYS HB3 H 1.831 0.05 9 5 6 1 LYS HE2 H 2.965 0.05 9 6 6 1 LYS HE3 H 2.290 0.05 9 7 6 1 LYS HG2 H 1.421 0.05 9 8 6 1 LYS CA C 56.701 0.5 9 9 6 1 LYS CB C 33.259 0.5 9 10 6 1 LYS CD C 29.249 0.5 9 11 6 1 LYS CE C 42.243 0.5 9 12 6 1 LYS CG C 24.814 0.5 9 13 6 1 LYS N N 123.589 0.5 9 14 7 2 LYS H H 8.388 0.05 9 15 7 2 LYS HA H 4.091 0.05 9 16 7 2 LYS HB2 H 1.724 0.05 9 17 7 2 LYS HB3 H 1.652 0.05 9 18 7 2 LYS HE2 H 2.944 0.05 9 19 7 2 LYS HG2 H 1.328 0.05 9 20 7 2 LYS CA C 56.914 0.5 9 21 7 2 LYS CB C 33.025 0.5 9 22 7 2 LYS CD C 29.293 0.5 9 23 7 2 LYS CE C 42.001 0.5 9 24 7 2 LYS CG C 24.693 0.5 9 25 7 2 LYS N N 122.738 0.5 9 26 8 3 ASP H H 8.205 0.05 9 27 8 3 ASP CA C 54.792 0.5 9 28 8 3 ASP CB C 41.223 0.5 9 29 8 3 ASP N N 119.811 0.5 9 30 9 4 ASP H H 8.024 0.05 9 31 9 4 ASP HA H 4.458 0.05 9 32 9 4 ASP HB2 H 2.602 0.05 9 33 9 4 ASP HB3 H 2.485 0.05 9 34 9 4 ASP CA C 54.746 0.5 9 35 9 4 ASP CB C 41.156 0.5 9 36 9 4 ASP N N 120.069 0.5 9 37 10 5 PHE H H 8.019 0.05 9 38 10 5 PHE HA H 4.582 0.05 9 39 10 5 PHE HB2 H 3.187 0.05 9 40 10 5 PHE HB3 H 2.982 0.05 9 41 10 5 PHE CA C 58.190 0.5 9 42 10 5 PHE CB C 39.607 0.5 9 43 10 5 PHE N N 119.236 0.5 9 44 11 6 ARG H H 8.213 0.05 9 45 11 6 ARG HA H 4.213 0.05 9 46 11 6 ARG HB2 H 1.793 0.05 9 47 11 6 ARG HG2 H 1.542 0.05 9 48 11 6 ARG CA C 56.944 0.5 9 49 11 6 ARG CB C 30.905 0.5 9 50 11 6 ARG CD C 43.443 0.5 9 51 11 6 ARG CG C 27.282 0.5 9 52 11 6 ARG N N 122.126 0.5 9 53 12 7 ASN H H 8.566 0.05 9 54 12 7 ASN HB2 H 2.759 0.05 9 55 12 7 ASN CA C 53.399 0.5 9 56 12 7 ASN CB C 39.374 0.5 9 57 12 7 ASN N N 119.057 0.5 9 58 13 8 GLU H H 8.542 0.05 9 59 13 8 GLU HA H 4.106 0.05 9 60 13 8 GLU HB2 H 2.007 0.05 9 61 13 8 GLU HB3 H 1.841 0.05 9 62 13 8 GLU HG2 H 2.057 0.05 9 63 13 8 GLU CA C 58.188 0.5 9 64 13 8 GLU CB C 30.040 0.5 9 65 13 8 GLU CG C 36.192 0.5 9 66 13 8 GLU N N 121.912 0.5 9 67 14 9 PHE H H 8.130 0.05 9 68 14 9 PHE CA C 58.113 0.5 9 69 14 9 PHE CB C 29.976 0.5 9 70 14 9 PHE N N 118.448 0.5 9 71 21 16 GLN H H 8.385 0.05 9 72 21 16 GLN HA H 3.952 0.05 9 73 21 16 GLN CA C 59.989 0.5 9 74 21 16 GLN CB C 29.742 0.5 9 75 21 16 GLN CG C 36.686 0.5 9 76 21 16 GLN N N 121.025 0.5 9 77 22 17 ALA H H 7.643 0.05 9 78 22 17 ALA HA H 4.056 0.05 9 79 22 17 ALA HB H 1.454 0.05 9 80 22 17 ALA CA C 55.280 0.5 9 81 22 17 ALA CB C 18.248 0.5 9 82 22 17 ALA N N 121.756 0.5 9 83 23 18 ASN H H 8.630 0.05 9 84 23 18 ASN HA H 4.445 0.05 9 85 23 18 ASN HB2 H 2.740 0.05 9 86 23 18 ASN HB3 H 2.842 0.05 9 87 23 18 ASN CA C 56.706 0.5 9 88 23 18 ASN CB C 37.948 0.5 9 89 23 18 ASN N N 116.288 0.5 9 90 24 19 HIS H H 8.273 0.05 9 91 24 19 HIS HA H 4.495 0.05 9 92 24 19 HIS HB2 H 3.268 0.05 9 93 24 19 HIS HB3 H 3.237 0.05 9 94 24 19 HIS CA C 58.958 0.5 9 95 24 19 HIS CB C 29.810 0.5 9 96 24 19 HIS N N 119.937 0.5 9 97 25 20 ALA H H 7.977 0.05 9 98 25 20 ALA HA H 4.094 0.05 9 99 25 20 ALA HB H 1.480 0.05 9 100 25 20 ALA CA C 55.740 0.5 9 101 25 20 ALA CB C 18.176 0.5 9 102 25 20 ALA N N 122.198 0.5 9 103 26 21 ILE H H 8.110 0.05 9 104 26 21 ILE CA C 65.613 0.5 9 105 26 21 ILE CB C 38.401 0.5 9 106 26 21 ILE CD1 C 14.284 0.5 9 107 26 21 ILE CG1 C 30.503 0.5 9 108 26 21 ILE CG2 C 17.798 0.5 9 109 26 21 ILE N N 118.434 0.5 9 110 27 22 GLU H H 8.026 0.05 9 111 27 22 GLU HA H 4.071 0.05 9 112 27 22 GLU HB2 H 2.125 0.05 9 113 27 22 GLU HB3 H 2.106 0.05 9 114 27 22 GLU HG2 H 2.359 0.05 9 115 27 22 GLU CA C 59.845 0.5 9 116 27 22 GLU CB C 30.015 0.5 9 117 27 22 GLU CG C 29.898 0.5 9 118 27 22 GLU N N 119.996 0.5 9 119 28 23 LYS H H 8.234 0.05 9 120 28 23 LYS HA H 4.059 0.05 9 121 28 23 LYS HB2 H 1.813 0.05 9 122 28 23 LYS HB3 H 1.608 0.05 9 123 28 23 LYS HG2 H 1.315 0.05 9 124 28 23 LYS CA C 59.503 0.5 9 125 28 23 LYS CB C 32.279 0.5 9 126 28 23 LYS CD C 29.284 0.5 9 127 28 23 LYS CE C 42.075 0.5 9 128 28 23 LYS CG C 25.165 0.5 9 129 28 23 LYS N N 119.075 0.5 9 130 29 24 GLY H H 8.729 0.05 9 131 29 24 GLY HA2 H 3.579 0.05 9 132 29 24 GLY HA3 H 3.725 0.05 9 133 29 24 GLY CA C 48.031 0.5 9 134 29 24 GLY N N 108.783 0.5 9 135 30 25 GLU H H 8.753 0.05 9 136 30 25 GLU HA H 3.950 0.05 9 137 30 25 GLU HB2 H 2.195 0.05 9 138 30 25 GLU HB3 H 2.046 0.05 9 139 30 25 GLU HG2 H 2.485 0.05 9 140 30 25 GLU HG3 H 2.254 0.05 9 141 30 25 GLU CA C 60.221 0.5 9 142 30 25 GLU CB C 29.742 0.5 9 143 30 25 GLU CG C 36.918 0.5 9 144 30 25 GLU N N 122.476 0.5 9 145 31 26 HIS H H 7.905 0.05 9 146 31 26 HIS HA H 4.362 0.05 9 147 31 26 HIS HB2 H 3.331 0.05 9 148 31 26 HIS HB3 H 3.265 0.05 9 149 31 26 HIS CA C 59.835 0.5 9 150 31 26 HIS CB C 29.968 0.5 9 151 31 26 HIS N N 118.335 0.5 9 152 32 27 GLN H H 8.659 0.05 9 153 32 27 GLN HA H 4.316 0.05 9 154 32 27 GLN HB2 H 2.098 0.05 9 155 32 27 GLN HG2 H 2.471 0.05 9 156 32 27 GLN CA C 58.582 0.5 9 157 32 27 GLN CB C 29.273 0.5 9 158 32 27 GLN CG C 34.255 0.5 9 159 32 27 GLN N N 119.539 0.5 9 160 33 28 LEU H H 8.711 0.05 9 161 33 28 LEU HA H 4.038 0.05 9 162 33 28 LEU HB2 H 2.026 0.05 9 163 33 28 LEU HD1 H 0.923 0.05 9 164 33 28 LEU CA C 58.876 0.5 9 165 33 28 LEU CB C 41.466 0.5 9 166 33 28 LEU CD1 C 26.631 0.5 9 167 33 28 LEU CD2 C 23.646 0.5 9 168 33 28 LEU CG C 27.272 0.5 9 169 33 28 LEU N N 120.751 0.5 9 170 34 29 LEU H H 7.431 0.05 9 171 34 29 LEU HA H 4.116 0.05 9 172 34 29 LEU HB2 H 1.794 0.05 9 173 34 29 LEU HD1 H 0.900 0.05 9 174 34 29 LEU CA C 58.347 0.5 9 175 34 29 LEU CB C 41.934 0.5 9 176 34 29 LEU CD1 C 24.814 0.5 9 177 34 29 LEU CD2 C 23.967 0.5 9 178 34 29 LEU CG C 27.114 0.5 9 179 34 29 LEU N N 118.351 0.5 9 180 35 30 TYR H H 7.639 0.05 9 181 35 30 TYR HA H 4.391 0.05 9 182 35 30 TYR HB2 H 3.159 0.05 9 183 35 30 TYR CA C 61.009 0.5 9 184 35 30 TYR CB C 38.193 0.5 9 185 35 30 TYR N N 120.261 0.5 9 186 36 31 LEU H H 8.834 0.05 9 187 36 31 LEU HA H 3.844 0.05 9 188 36 31 LEU HB2 H 2.056 0.05 9 189 36 31 LEU HG H 1.210 0.05 9 190 36 31 LEU CA C 58.320 0.5 9 191 36 31 LEU CB C 41.700 0.5 9 192 36 31 LEU CD1 C 25.904 0.5 9 193 36 31 LEU CD2 C 23.846 0.5 9 194 36 31 LEU CG C 27.598 0.5 9 195 36 31 LEU N N 121.199 0.5 9 196 37 32 GLN H H 8.516 0.05 9 197 37 32 GLN HA H 3.852 0.05 9 198 37 32 GLN HG2 H 2.290 0.05 9 199 37 32 GLN HG3 H 2.618 0.05 9 200 37 32 GLN CA C 59.754 0.5 9 201 37 32 GLN CB C 27.718 0.5 9 202 37 32 GLN CG C 34.860 0.5 9 203 37 32 GLN N N 118.680 0.5 9 204 38 33 HIS H H 7.839 0.05 9 205 38 33 HIS HA H 4.565 0.05 9 206 38 33 HIS HB2 H 3.367 0.05 9 207 38 33 HIS CA C 58.955 0.5 9 208 38 33 HIS CB C 28.708 0.5 9 209 38 33 HIS N N 118.841 0.5 9 210 39 34 GLN H H 7.947 0.05 9 211 39 34 GLN HA H 4.031 0.05 9 212 39 34 GLN CA C 58.841 0.5 9 213 39 34 GLN CB C 29.278 0.5 9 214 39 34 GLN CG C 34.860 0.5 9 215 39 34 GLN N N 119.260 0.5 9 216 40 35 LEU H H 8.255 0.05 9 217 40 35 LEU HA H 3.939 0.05 9 218 40 35 LEU HB2 H 2.066 0.05 9 219 40 35 LEU HB3 H 1.410 0.05 9 220 40 35 LEU HD1 H 0.934 0.05 9 221 40 35 LEU HD2 H 0.892 0.05 9 222 40 35 LEU HG H 1.640 0.05 9 223 40 35 LEU CA C 58.565 0.5 9 224 40 35 LEU CB C 41.061 0.5 9 225 40 35 LEU CD1 C 26.509 0.5 9 226 40 35 LEU CD2 C 24.088 0.5 9 227 40 35 LEU CG C 27.840 0.5 9 228 40 35 LEU N N 121.830 0.5 9 229 41 36 ASP H H 7.595 0.05 9 230 41 36 ASP HA H 4.421 0.05 9 231 41 36 ASP HB2 H 2.888 0.05 9 232 41 36 ASP HB3 H 2.672 0.05 9 233 41 36 ASP CA C 58.126 0.5 9 234 41 36 ASP CB C 40.023 0.5 9 235 41 36 ASP N N 120.010 0.5 9 236 42 37 GLU H H 7.442 0.05 9 237 42 37 GLU HA H 4.028 0.05 9 238 42 37 GLU HB2 H 2.026 0.05 9 239 42 37 GLU HB3 H 2.086 0.05 9 240 42 37 GLU HG2 H 2.241 0.05 9 241 42 37 GLU HG3 H 2.115 0.05 9 242 42 37 GLU CA C 59.736 0.5 9 243 42 37 GLU CB C 29.320 0.5 9 244 42 37 GLU CG C 36.313 0.5 9 245 42 37 GLU N N 120.588 0.5 9 246 43 38 LEU H H 8.569 0.05 9 247 43 38 LEU HA H 4.444 0.05 9 248 43 38 LEU HD1 H 0.906 0.05 9 249 43 38 LEU HD2 H 0.991 0.05 9 250 43 38 LEU HG H 1.356 0.05 9 251 43 38 LEU CA C 57.175 0.5 9 252 43 38 LEU CB C 41.453 0.5 9 253 43 38 LEU CD1 C 27.235 0.5 9 254 43 38 LEU CD2 C 25.298 0.5 9 255 43 38 LEU CG C 28.445 0.5 9 256 43 38 LEU N N 123.315 0.5 9 257 44 39 ASN H H 8.434 0.05 9 258 44 39 ASN HA H 4.319 0.05 9 259 44 39 ASN HB2 H 2.816 0.05 9 260 44 39 ASN HB3 H 2.757 0.05 9 261 44 39 ASN CA C 56.472 0.5 9 262 44 39 ASN CB C 39.386 0.5 9 263 44 39 ASN N N 116.194 0.5 9 264 45 40 GLU H H 7.327 0.05 9 265 45 40 GLU HA H 4.283 0.05 9 266 45 40 GLU HB2 H 2.096 0.05 9 267 45 40 GLU HG2 H 2.232 0.05 9 268 45 40 GLU HG3 H 2.301 0.05 9 269 45 40 GLU CA C 58.238 0.5 9 270 45 40 GLU CB C 30.348 0.5 9 271 45 40 GLU CG C 36.071 0.5 9 272 45 40 GLU N N 115.621 0.5 9 273 46 41 ASN H H 8.427 0.05 9 274 46 41 ASN HA H 4.653 0.05 9 275 46 41 ASN HB2 H 2.768 0.05 9 276 46 41 ASN HB3 H 2.954 0.05 9 277 46 41 ASN CA C 53.892 0.5 9 278 46 41 ASN CB C 38.586 0.5 9 279 46 41 ASN N N 115.895 0.5 9 280 47 42 LYS H H 9.149 0.05 9 281 47 42 LYS HA H 3.674 0.05 9 282 47 42 LYS HB2 H 2.036 0.05 9 283 47 42 LYS HB3 H 1.962 0.05 9 284 47 42 LYS HD2 H 1.740 0.05 9 285 47 42 LYS HD3 H 1.579 0.05 9 286 47 42 LYS HE2 H 3.059 0.05 9 287 47 42 LYS HG2 H 1.349 0.05 9 288 47 42 LYS HG3 H 1.253 0.05 9 289 47 42 LYS CA C 57.175 0.5 9 290 47 42 LYS CB C 30.445 0.5 9 291 47 42 LYS CD C 28.929 0.5 9 292 47 42 LYS CE C 43.055 0.5 9 293 47 42 LYS CG C 25.419 0.5 9 294 47 42 LYS N N 118.936 0.5 9 295 48 43 SER H H 8.045 0.05 9 296 48 43 SER HA H 4.565 0.05 9 297 48 43 SER HB2 H 3.852 0.05 9 298 48 43 SER CA C 57.410 0.5 9 299 48 43 SER CB C 63.975 0.5 9 300 48 43 SER N N 112.965 0.5 9 301 49 44 LYS H H 9.092 0.05 9 302 49 44 LYS HA H 4.008 0.05 9 303 49 44 LYS HB2 H 1.743 0.05 9 304 49 44 LYS HD2 H 1.655 0.05 9 305 49 44 LYS HE2 H 2.963 0.05 9 306 49 44 LYS HG2 H 1.421 0.05 9 307 49 44 LYS CA C 59.907 0.5 9 308 49 44 LYS CB C 32.743 0.5 9 309 49 44 LYS CD C 29.535 0.5 9 310 49 44 LYS CE C 42.122 0.5 9 311 49 44 LYS CG C 24.572 0.5 9 312 49 44 LYS N N 132.888 0.5 9 313 50 45 GLU H H 8.309 0.05 9 314 50 45 GLU HA H 4.028 0.05 9 315 50 45 GLU HB2 H 1.960 0.05 9 316 50 45 GLU HB3 H 1.880 0.05 9 317 50 45 GLU HG2 H 2.280 0.05 9 318 50 45 GLU CA C 60.011 0.5 9 319 50 45 GLU CB C 29.593 0.5 9 320 50 45 GLU CG C 36.918 0.5 9 321 50 45 GLU N N 118.638 0.5 9 322 51 46 LEU H H 7.585 0.05 9 323 51 46 LEU HA H 4.259 0.05 9 324 51 46 LEU HB2 H 1.968 0.05 9 325 51 46 LEU CA C 57.525 0.5 9 326 51 46 LEU CB C 41.041 0.5 9 327 51 46 LEU CD1 C 22.636 0.5 9 328 51 46 LEU CD2 C 25.930 0.5 9 329 51 46 LEU CG C 27.636 0.5 9 330 51 46 LEU N N 121.787 0.5 9 331 52 47 GLN H H 8.219 0.05 9 332 52 47 GLN HA H 3.643 0.05 9 333 52 47 GLN HB2 H 2.105 0.05 9 334 52 47 GLN HB3 H 1.886 0.05 9 335 52 47 GLN CA C 60.498 0.5 9 336 52 47 GLN CB C 30.439 0.5 9 337 52 47 GLN CG C 34.134 0.5 9 338 52 47 GLN N N 119.789 0.5 9 339 53 48 GLU H H 8.324 0.05 9 340 53 48 GLU HA H 3.893 0.05 9 341 53 48 GLU HB2 H 2.013 0.05 9 342 53 48 GLU HB3 H 2.117 0.05 9 343 53 48 GLU HG2 H 2.232 0.05 9 344 53 48 GLU HG3 H 2.516 0.05 9 345 53 48 GLU CA C 59.989 0.5 9 346 53 48 GLU CB C 29.508 0.5 9 347 53 48 GLU CG C 37.039 0.5 9 348 53 48 GLU N N 116.068 0.5 9 349 54 49 LYS H H 7.738 0.05 9 350 54 49 LYS HA H 3.989 0.05 9 351 54 49 LYS HB2 H 2.003 0.05 9 352 54 49 LYS HB3 H 2.134 0.05 9 353 54 49 LYS HG2 H 1.411 0.05 9 354 54 49 LYS CA C 60.299 0.5 9 355 54 49 LYS CB C 33.042 0.5 9 356 54 49 LYS CD C 30.019 0.5 9 357 54 49 LYS CE C 42.485 0.5 9 358 54 49 LYS CG C 25.177 0.5 9 359 54 49 LYS N N 121.225 0.5 9 360 55 50 ILE H H 8.514 0.05 9 361 55 50 ILE HA H 3.652 0.05 9 362 55 50 ILE CA C 65.850 0.5 9 363 55 50 ILE CB C 38.417 0.5 9 364 55 50 ILE CD1 C 18.762 0.5 9 365 55 50 ILE CG2 C 15.494 0.5 9 366 55 50 ILE N N 118.992 0.5 9 367 56 51 ILE H H 8.153 0.05 9 368 56 51 ILE HA H 3.612 0.05 9 369 56 51 ILE HD1 H 0.766 0.05 9 370 56 51 ILE HG2 H 0.919 0.05 9 371 56 51 ILE CA C 65.612 0.5 9 372 56 51 ILE CB C 37.714 0.5 9 373 56 51 ILE CD1 C 14.052 0.5 9 374 56 51 ILE CG1 C 29.535 0.5 9 375 56 51 ILE CG2 C 17.310 0.5 9 376 56 51 ILE N N 119.099 0.5 9 377 57 52 ARG H H 7.884 0.05 9 378 57 52 ARG HA H 4.172 0.05 9 379 57 52 ARG HB2 H 1.958 0.05 9 380 57 52 ARG HB3 H 2.041 0.05 9 381 57 52 ARG HD2 H 3.248 0.05 9 382 57 52 ARG HG2 H 1.694 0.05 9 383 57 52 ARG HG3 H 1.831 0.05 9 384 57 52 ARG CA C 59.890 0.5 9 385 57 52 ARG CB C 30.229 0.5 9 386 57 52 ARG CD C 43.817 0.5 9 387 57 52 ARG CG C 27.840 0.5 9 388 57 52 ARG N N 118.802 0.5 9 389 58 53 GLU H H 8.138 0.05 9 390 58 53 GLU HA H 4.094 0.05 9 391 58 53 GLU HB2 H 2.253 0.05 9 392 58 53 GLU HB3 H 2.093 0.05 9 393 58 53 GLU HG2 H 2.585 0.05 9 394 58 53 GLU CA C 59.778 0.5 9 395 58 53 GLU CB C 30.020 0.5 9 396 58 53 GLU CG C 37.039 0.5 9 397 58 53 GLU N N 119.155 0.5 9 398 59 54 LEU H H 8.989 0.05 9 399 59 54 LEU HA H 3.939 0.05 9 400 59 54 LEU HB2 H 2.115 0.05 9 401 59 54 LEU HB3 H 1.820 0.05 9 402 59 54 LEU HD1 H 0.786 0.05 9 403 59 54 LEU HD2 H 0.849 0.05 9 404 59 54 LEU HG H 1.519 0.05 9 405 59 54 LEU CA C 58.703 0.5 9 406 59 54 LEU CB C 42.403 0.5 9 407 59 54 LEU CD1 C 26.509 0.5 9 408 59 54 LEU CD2 C 25.298 0.5 9 409 59 54 LEU CG C 27.477 0.5 9 410 59 54 LEU N N 122.102 0.5 9 411 60 55 ASP H H 8.219 0.05 9 412 60 55 ASP HA H 4.392 0.05 9 413 60 55 ASP HB2 H 2.917 0.05 9 414 60 55 ASP HB3 H 2.711 0.05 9 415 60 55 ASP CA C 58.190 0.5 9 416 60 55 ASP CB C 40.988 0.5 9 417 60 55 ASP N N 120.107 0.5 9 418 61 56 VAL H H 7.498 0.05 9 419 61 56 VAL HA H 3.735 0.05 9 420 61 56 VAL HB H 1.138 0.05 9 421 61 56 VAL HG1 H 0.991 0.05 9 422 61 56 VAL HG2 H 0.923 0.05 9 423 61 56 VAL CA C 66.788 0.5 9 424 61 56 VAL CB C 32.232 0.5 9 425 61 56 VAL CG1 C 21.546 0.5 9 426 61 56 VAL CG2 C 22.636 0.5 9 427 61 56 VAL N N 119.698 0.5 9 428 62 57 VAL H H 8.026 0.05 9 429 62 57 VAL HA H 3.803 0.05 9 430 62 57 VAL HB H 2.218 0.05 9 431 62 57 VAL HG1 H 1.075 0.05 9 432 62 57 VAL HG2 H 1.136 0.05 9 433 62 57 VAL CA C 66.846 0.5 9 434 62 57 VAL CB C 31.811 0.5 9 435 62 57 VAL CG1 C 23.326 0.5 9 436 62 57 VAL N N 120.460 0.5 9 437 63 58 CYS H H 8.951 0.05 9 438 63 58 CYS HA H 3.903 0.05 9 439 63 58 CYS HB2 H 2.934 0.05 9 440 63 58 CYS HB3 H 3.080 0.05 9 441 63 58 CYS CA C 64.913 0.5 9 442 63 58 CYS CB C 26.694 0.5 9 443 63 58 CYS N N 118.897 0.5 9 444 64 59 ALA H H 7.858 0.05 9 445 64 59 ALA HA H 4.207 0.05 9 446 64 59 ALA HB H 1.529 0.05 9 447 64 59 ALA CA C 55.596 0.5 9 448 64 59 ALA CB C 17.925 0.5 9 449 64 59 ALA N N 120.535 0.5 9 450 65 60 MET H H 7.824 0.05 9 451 65 60 MET HA H 4.054 0.05 9 452 65 60 MET HB2 H 2.345 0.05 9 453 65 60 MET HG2 H 2.642 0.05 9 454 65 60 MET CA C 59.228 0.5 9 455 65 60 MET CB C 32.772 0.5 9 456 65 60 MET CG C 31.471 0.5 9 457 65 60 MET N N 119.815 0.5 9 458 66 61 ILE H H 8.285 0.05 9 459 66 61 ILE HA H 3.755 0.05 9 460 66 61 ILE HB H 2.075 0.05 9 461 66 61 ILE HG2 H 0.972 0.05 9 462 66 61 ILE CA C 63.601 0.5 9 463 66 61 ILE CB C 35.991 0.5 9 464 66 61 ILE CD1 C 12.226 0.5 9 465 66 61 ILE CG1 C 27.693 0.5 9 466 66 61 ILE CG2 C 19.126 0.5 9 467 66 61 ILE N N 120.272 0.5 9 468 67 62 GLU H H 9.195 0.05 9 469 67 62 GLU HA H 4.037 0.05 9 470 67 62 GLU HB2 H 1.997 0.05 9 471 67 62 GLU HB3 H 2.181 0.05 9 472 67 62 GLU HG2 H 2.533 0.05 9 473 67 62 GLU CA C 60.451 0.5 9 474 67 62 GLU CB C 29.742 0.5 9 475 67 62 GLU CG C 37.837 0.5 9 476 67 62 GLU N N 121.466 0.5 9 477 68 63 GLY H H 8.215 0.05 9 478 68 63 GLY HA2 H 3.921 0.05 9 479 68 63 GLY CA C 47.327 0.5 9 480 68 63 GLY N N 107.902 0.5 9 481 69 64 ALA H H 7.794 0.05 9 482 69 64 ALA HB H 1.450 0.05 9 483 69 64 ALA CA C 55.299 0.5 9 484 69 64 ALA CB C 17.857 0.5 9 485 69 64 ALA N N 126.395 0.5 9 486 70 65 GLN H H 8.872 0.05 9 487 70 65 GLN HA H 3.895 0.05 9 488 70 65 GLN HG2 H 2.466 0.05 9 489 70 65 GLN HG3 H 2.349 0.05 9 490 70 65 GLN CA C 60.223 0.5 9 491 70 65 GLN CB C 29.039 0.5 9 492 70 65 GLN CG C 34.860 0.5 9 493 70 65 GLN N N 117.665 0.5 9 494 71 66 GLY H H 8.322 0.05 9 495 71 66 GLY HA2 H 3.960 0.05 9 496 71 66 GLY HA3 H 3.862 0.05 9 497 71 66 GLY CA C 47.327 0.5 9 498 71 66 GLY N N 106.226 0.5 9 499 72 67 ALA H H 7.646 0.05 9 500 72 67 ALA HA H 4.106 0.05 9 501 72 67 ALA HB H 1.474 0.05 9 502 72 67 ALA CA C 55.299 0.5 9 503 72 67 ALA CB C 18.601 0.5 9 504 72 67 ALA N N 124.764 0.5 9 505 73 68 LEU H H 8.069 0.05 9 506 73 68 LEU HA H 3.705 0.05 9 507 73 68 LEU HB2 H 2.064 0.05 9 508 73 68 LEU CA C 58.406 0.5 9 509 73 68 LEU CB C 42.399 0.5 9 510 73 68 LEU CD1 C 25.508 0.5 9 511 73 68 LEU CD2 C 23.636 0.5 9 512 73 68 LEU CG C 26.795 0.5 9 513 73 68 LEU N N 119.005 0.5 9 514 74 69 GLU H H 8.384 0.05 9 515 74 69 GLU HA H 3.773 0.05 9 516 74 69 GLU HB2 H 2.056 0.05 9 517 74 69 GLU HG2 H 2.356 0.05 9 518 74 69 GLU HG3 H 2.150 0.05 9 519 74 69 GLU CA C 59.897 0.5 9 520 74 69 GLU CB C 29.728 0.5 9 521 74 69 GLU CG C 36.636 0.5 9 522 74 69 GLU N N 118.083 0.5 9 523 75 70 ARG H H 7.678 0.05 9 524 75 70 ARG HA H 3.950 0.05 9 525 75 70 ARG HB2 H 1.841 0.05 9 526 75 70 ARG HB3 H 2.114 0.05 9 527 75 70 ARG CA C 59.995 0.5 9 528 75 70 ARG CB C 30.419 0.5 9 529 75 70 ARG CD C 43.696 0.5 9 530 75 70 ARG CG C 28.203 0.5 9 531 75 70 ARG N N 117.438 0.5 9 532 76 71 GLU H H 7.753 0.05 9 533 76 71 GLU HA H 3.971 0.05 9 534 76 71 GLU HB2 H 1.684 0.05 9 535 76 71 GLU HG2 H 2.197 0.05 9 536 76 71 GLU CA C 58.767 0.5 9 537 76 71 GLU CB C 29.524 0.5 9 538 76 71 GLU CG C 36.031 0.5 9 539 76 71 GLU N N 120.728 0.5 9 540 77 72 LEU H H 7.948 0.05 9 541 77 72 LEU HA H 4.038 0.05 9 542 77 72 LEU HB2 H 1.878 0.05 9 543 77 72 LEU HB3 H 1.598 0.05 9 544 77 72 LEU HD1 H 0.717 0.05 9 545 77 72 LEU HG H 1.519 0.05 9 546 77 72 LEU CA C 56.936 0.5 9 547 77 72 LEU CB C 42.383 0.5 9 548 77 72 LEU CD1 C 25.177 0.5 9 549 77 72 LEU CG C 28.203 0.5 9 550 77 72 LEU N N 115.663 0.5 9 551 78 73 LYS H H 7.308 0.05 9 552 78 73 LYS HA H 4.193 0.05 9 553 78 73 LYS HB2 H 1.948 0.05 9 554 78 73 LYS HB3 H 1.873 0.05 9 555 78 73 LYS HG2 H 1.508 0.05 9 556 78 73 LYS CA C 57.410 0.5 9 557 78 73 LYS CB C 32.921 0.5 9 558 78 73 LYS CD C 29.293 0.5 9 559 78 73 LYS CE C 42.364 0.5 9 560 78 73 LYS CG C 25.540 0.5 9 561 78 73 LYS N N 117.589 0.5 9 562 79 74 ARG H H 7.806 0.05 9 563 79 74 ARG CA C 57.860 0.5 9 564 79 74 ARG CB C 32.092 0.5 9 565 79 74 ARG CG C 27.729 0.5 9 566 79 74 ARG N N 119.690 0.5 9 567 80 75 THR H H 8.631 0.05 9 568 80 75 THR HA H 4.446 0.05 9 569 80 75 THR HB H 4.536 0.05 9 570 80 75 THR HG2 H 1.245 0.05 9 571 80 75 THR CA C 61.919 0.5 9 572 80 75 THR CB C 69.171 0.5 9 573 80 75 THR CG2 C 21.909 0.5 9 574 80 75 THR N N 109.130 0.5 9 575 81 76 ASP H H 8.578 0.05 9 576 81 76 ASP HA H 4.689 0.05 9 577 81 76 ASP HB2 H 2.995 0.05 9 578 81 76 ASP HB3 H 2.518 0.05 9 579 81 76 ASP CA C 53.288 0.5 9 580 81 76 ASP CB C 40.528 0.5 9 581 81 76 ASP N N 120.049 0.5 9 582 82 77 LEU H H 7.026 0.05 9 583 82 77 LEU HA H 4.466 0.05 9 584 82 77 LEU HB2 H 1.655 0.05 9 585 82 77 LEU HD1 H 0.915 0.05 9 586 82 77 LEU HD2 H 0.874 0.05 9 587 82 77 LEU CA C 54.807 0.5 9 588 82 77 LEU CB C 43.309 0.5 9 589 82 77 LEU CG C 26.751 0.5 9 590 82 77 LEU N N 118.530 0.5 9 591 83 78 ASN H H 9.425 0.05 9 592 83 78 ASN HA H 4.751 0.05 9 593 83 78 ASN HB2 H 3.218 0.05 9 594 83 78 ASN HB3 H 2.814 0.05 9 595 83 78 ASN CA C 52.720 0.5 9 596 83 78 ASN CB C 38.944 0.5 9 597 83 78 ASN N N 124.039 0.5 9 598 84 79 ILE H H 8.203 0.05 9 599 84 79 ILE HA H 3.823 0.05 9 600 84 79 ILE HB H 1.812 0.05 9 601 84 79 ILE HD1 H 0.913 0.05 9 602 84 79 ILE HG12 H 1.519 0.05 9 603 84 79 ILE HG13 H 1.216 0.05 9 604 84 79 ILE CA C 65.114 0.5 9 605 84 79 ILE CB C 38.419 0.5 9 606 84 79 ILE CD1 C 17.523 0.5 9 607 84 79 ILE CG1 C 28.556 0.5 9 608 84 79 ILE CG2 C 13.550 0.5 9 609 84 79 ILE N N 118.878 0.5 9 610 85 80 LEU H H 7.871 0.05 9 611 85 80 LEU HA H 4.203 0.05 9 612 85 80 LEU HB2 H 1.619 0.05 9 613 85 80 LEU HD1 H 0.825 0.05 9 614 85 80 LEU CA C 57.881 0.5 9 615 85 80 LEU CB C 41.936 0.5 9 616 85 80 LEU CD1 C 24.330 0.5 9 617 85 80 LEU CG C 27.290 0.5 9 618 85 80 LEU N N 122.472 0.5 9 619 86 81 GLU H H 8.093 0.05 9 620 86 81 GLU HA H 4.322 0.05 9 621 86 81 GLU HB2 H 2.319 0.05 9 622 86 81 GLU CA C 59.352 0.5 9 623 86 81 GLU CB C 30.674 0.5 9 624 86 81 GLU CG C 37.150 0.5 9 625 86 81 GLU N N 119.600 0.5 9 626 87 82 ARG H H 8.282 0.05 9 627 87 82 ARG HA H 3.775 0.05 9 628 87 82 ARG HB2 H 1.851 0.05 9 629 87 82 ARG CA C 61.153 0.5 9 630 87 82 ARG CB C 29.735 0.5 9 631 87 82 ARG CD C 42.726 0.5 9 632 87 82 ARG CG C 27.601 0.5 9 633 87 82 ARG N N 117.344 0.5 9 634 88 83 PHE H H 8.071 0.05 9 635 88 83 PHE HA H 4.322 0.05 9 636 88 83 PHE HB2 H 3.256 0.05 9 637 88 83 PHE CA C 61.432 0.5 9 638 88 83 PHE CB C 39.051 0.5 9 639 88 83 PHE N N 118.434 0.5 9 640 89 84 ASN H H 8.286 0.05 9 641 89 84 ASN HA H 4.380 0.05 9 642 89 84 ASN HB2 H 2.837 0.05 9 643 89 84 ASN HB3 H 2.600 0.05 9 644 89 84 ASN CA C 56.505 0.5 9 645 89 84 ASN CB C 38.176 0.5 9 646 89 84 ASN N N 117.679 0.5 9 647 90 85 TYR H H 8.419 0.05 9 648 90 85 TYR CA C 59.989 0.5 9 649 90 85 TYR CB C 37.948 0.5 9 650 90 85 TYR N N 120.843 0.5 9 651 91 86 GLU H H 8.931 0.05 9 652 91 86 GLU HA H 4.096 0.05 9 653 91 86 GLU HB2 H 2.534 0.05 9 654 91 86 GLU HB3 H 2.485 0.05 9 655 91 86 GLU HG2 H 2.612 0.05 9 656 91 86 GLU CA C 60.223 0.5 9 657 91 86 GLU CB C 29.742 0.5 9 658 91 86 GLU CG C 36.918 0.5 9 659 91 86 GLU N N 120.796 0.5 9 660 92 87 GLU H H 8.023 0.05 9 661 92 87 GLU CA C 58.577 0.5 9 662 92 87 GLU CB C 29.007 0.5 9 663 92 87 GLU CG C 34.376 0.5 9 664 92 87 GLU N N 118.390 0.5 9 665 93 88 ALA H H 8.430 0.05 9 666 93 88 ALA HA H 4.204 0.05 9 667 93 88 ALA HB H 1.499 0.05 9 668 93 88 ALA CA C 55.780 0.5 9 669 93 88 ALA CB C 17.791 0.5 9 670 93 88 ALA N N 123.646 0.5 9 671 94 89 GLN H H 8.713 0.05 9 672 94 89 GLN HA H 3.924 0.05 9 673 94 89 GLN HB2 H 2.015 0.05 9 674 94 89 GLN HB3 H 2.289 0.05 9 675 94 89 GLN HG2 H 2.187 0.05 9 676 94 89 GLN HG3 H 2.475 0.05 9 677 94 89 GLN CA C 59.989 0.5 9 678 94 89 GLN CB C 29.039 0.5 9 679 94 89 GLN CG C 34.376 0.5 9 680 94 89 GLN N N 120.560 0.5 9 681 95 90 THR H H 8.689 0.05 9 682 95 90 THR HA H 3.798 0.05 9 683 95 90 THR HG2 H 1.236 0.05 9 684 95 90 THR CA C 67.726 0.5 9 685 95 90 THR CB C 68.899 0.5 9 686 95 90 THR CG2 C 22.030 0.5 9 687 95 90 THR N N 119.977 0.5 9 688 96 91 LEU H H 8.113 0.05 9 689 96 91 LEU HA H 4.086 0.05 9 690 96 91 LEU HB2 H 1.903 0.05 9 691 96 91 LEU HB3 H 1.574 0.05 9 692 96 91 LEU HD1 H 0.894 0.05 9 693 96 91 LEU HD2 H 0.922 0.05 9 694 96 91 LEU HG H 1.743 0.05 9 695 96 91 LEU CA C 58.612 0.5 9 696 96 91 LEU CB C 41.917 0.5 9 697 96 91 LEU CD1 C 24.693 0.5 9 698 96 91 LEU CD2 C 23.791 0.5 9 699 96 91 LEU CG C 27.066 0.5 9 700 96 91 LEU N N 121.293 0.5 9 701 97 92 SER H H 8.551 0.05 9 702 97 92 SER HA H 3.949 0.05 9 703 97 92 SER HB2 H 3.881 0.05 9 704 97 92 SER CA C 63.271 0.5 9 705 97 92 SER CB C 62.802 0.5 9 706 97 92 SER N N 115.748 0.5 9 707 98 93 LYS H H 7.761 0.05 9 708 98 93 LYS HA H 3.969 0.05 9 709 98 93 LYS HB2 H 1.997 0.05 9 710 98 93 LYS HB3 H 1.890 0.05 9 711 98 93 LYS HG2 H 1.382 0.05 9 712 98 93 LYS CA C 60.331 0.5 9 713 98 93 LYS CB C 32.832 0.5 9 714 98 93 LYS CD C 29.777 0.5 9 715 98 93 LYS CE C 42.243 0.5 9 716 98 93 LYS CG C 26.146 0.5 9 717 98 93 LYS N N 122.574 0.5 9 718 99 94 ILE H H 7.817 0.05 9 719 99 94 ILE HA H 3.647 0.05 9 720 99 94 ILE HB H 1.914 0.05 9 721 99 94 ILE CA C 65.424 0.5 9 722 99 94 ILE CB C 38.766 0.5 9 723 99 94 ILE CD1 C 13.597 0.5 9 724 99 94 ILE CG1 C 29.051 0.5 9 725 99 94 ILE CG2 C 17.436 0.5 9 726 99 94 ILE N N 122.508 0.5 9 727 100 95 LEU H H 7.931 0.05 9 728 100 95 LEU HA H 4.253 0.05 9 729 100 95 LEU HB2 H 1.812 0.05 9 730 100 95 LEU HD1 H 0.943 0.05 9 731 100 95 LEU HG H 1.704 0.05 9 732 100 95 LEU CA C 58.014 0.5 9 733 100 95 LEU CB C 42.176 0.5 9 734 100 95 LEU CD1 C 24.693 0.5 9 735 100 95 LEU CG C 27.543 0.5 9 736 100 95 LEU N N 120.388 0.5 9 737 101 96 LEU H H 8.342 0.05 9 738 101 96 LEU HA H 4.094 0.05 9 739 101 96 LEU HB2 H 1.763 0.05 9 740 101 96 LEU HD1 H 1.030 0.05 9 741 101 96 LEU CA C 58.605 0.5 9 742 101 96 LEU CB C 42.089 0.5 9 743 101 96 LEU CD1 C 25.177 0.5 9 744 101 96 LEU CG C 27.598 0.5 9 745 101 96 LEU N N 118.125 0.5 9 746 102 97 LYS H H 7.687 0.05 9 747 102 97 LYS HA H 4.026 0.05 9 748 102 97 LYS HB2 H 1.909 0.05 9 749 102 97 LYS HB3 H 2.124 0.05 9 750 102 97 LYS HD2 H 1.675 0.05 9 751 102 97 LYS HG2 H 1.450 0.05 9 752 102 97 LYS HG3 H 1.538 0.05 9 753 102 97 LYS CA C 60.162 0.5 9 754 102 97 LYS CB C 31.962 0.5 9 755 102 97 LYS CD C 29.414 0.5 9 756 102 97 LYS CE C 42.243 0.5 9 757 102 97 LYS CG C 24.572 0.5 9 758 102 97 LYS N N 119.938 0.5 9 759 103 98 ASP H H 8.189 0.05 9 760 103 98 ASP HA H 4.504 0.05 9 761 103 98 ASP HB2 H 2.593 0.05 9 762 103 98 ASP HB3 H 2.837 0.05 9 763 103 98 ASP CA C 57.862 0.5 9 764 103 98 ASP CB C 40.675 0.5 9 765 103 98 ASP N N 121.494 0.5 9 766 104 99 LEU H H 9.182 0.05 9 767 104 99 LEU HA H 3.839 0.05 9 768 104 99 LEU HB2 H 2.153 0.05 9 769 104 99 LEU HB3 H 1.812 0.05 9 770 104 99 LEU HD1 H 0.874 0.05 9 771 104 99 LEU HD2 H 1.245 0.05 9 772 104 99 LEU HG H 1.470 0.05 9 773 104 99 LEU CA C 59.284 0.5 9 774 104 99 LEU CB C 42.639 0.5 9 775 104 99 LEU CD1 C 24.693 0.5 9 776 104 99 LEU CG C 27.598 0.5 9 777 104 99 LEU N N 125.067 0.5 9 778 105 100 LYS H H 8.571 0.05 9 779 105 100 LYS HA H 4.141 0.05 9 780 105 100 LYS HB2 H 2.104 0.05 9 781 105 100 LYS HB3 H 1.870 0.05 9 782 105 100 LYS HD2 H 1.694 0.05 9 783 105 100 LYS HG2 H 1.607 0.05 9 784 105 100 LYS CA C 58.582 0.5 9 785 105 100 LYS CB C 31.383 0.5 9 786 105 100 LYS CD C 28.324 0.5 9 787 105 100 LYS CE C 42.515 0.5 9 788 105 100 LYS CG C 25.298 0.5 9 789 105 100 LYS N N 119.666 0.5 9 790 106 101 GLU H H 8.419 0.05 9 791 106 101 GLU HA H 4.139 0.05 9 792 106 101 GLU HB2 H 2.109 0.05 9 793 106 101 GLU HB3 H 2.228 0.05 9 794 106 101 GLU HG2 H 2.514 0.05 9 795 106 101 GLU HG3 H 2.613 0.05 9 796 106 101 GLU CA C 60.004 0.5 9 797 106 101 GLU CB C 29.508 0.5 9 798 106 101 GLU CG C 37.039 0.5 9 799 106 101 GLU N N 121.991 0.5 9 800 107 102 THR H H 8.022 0.05 9 801 107 102 THR HA H 3.794 0.05 9 802 107 102 THR HG2 H 1.079 0.05 9 803 107 102 THR CA C 68.415 0.5 9 804 107 102 THR CG2 C 21.297 0.5 9 805 107 102 THR N N 117.776 0.5 9 806 108 103 GLU H H 8.616 0.05 9 807 108 103 GLU HA H 3.531 0.05 9 808 108 103 GLU HB2 H 2.176 0.05 9 809 108 103 GLU HG2 H 2.380 0.05 9 810 108 103 GLU CA C 60.535 0.5 9 811 108 103 GLU CB C 29.742 0.5 9 812 108 103 GLU CG C 35.767 0.5 9 813 108 103 GLU N N 122.176 0.5 9 814 109 104 GLN H H 7.717 0.05 9 815 109 104 GLN CA C 59.036 0.5 9 816 109 104 GLN CB C 28.500 0.5 9 817 109 104 GLN CG C 33.771 0.5 9 818 109 104 GLN N N 117.577 0.5 9 819 110 105 LYS H H 7.597 0.05 9 820 110 105 LYS HA H 4.030 0.05 9 821 110 105 LYS HB2 H 1.877 0.05 9 822 110 105 LYS HB3 H 2.031 0.05 9 823 110 105 LYS HD2 H 1.330 0.05 9 824 110 105 LYS HD3 H 1.628 0.05 9 825 110 105 LYS HG2 H 1.467 0.05 9 826 110 105 LYS HG3 H 1.718 0.05 9 827 110 105 LYS CA C 59.989 0.5 9 828 110 105 LYS CB C 33.259 0.5 9 829 110 105 LYS CD C 30.019 0.5 9 830 110 105 LYS CE C 42.485 0.5 9 831 110 105 LYS CG C 26.146 0.5 9 832 110 105 LYS N N 117.415 0.5 9 833 111 106 VAL H H 8.224 0.05 9 834 111 106 VAL HA H 3.509 0.05 9 835 111 106 VAL HB H 2.248 0.05 9 836 111 106 VAL HG1 H 1.041 0.05 9 837 111 106 VAL HG2 H 0.882 0.05 9 838 111 106 VAL CA C 66.319 0.5 9 839 111 106 VAL CB C 32.035 0.5 9 840 111 106 VAL CG1 C 24.572 0.5 9 841 111 106 VAL CG2 C 22.878 0.5 9 842 111 106 VAL N N 118.069 0.5 9 843 112 107 LYS H H 8.149 0.05 9 844 112 107 LYS CA C 59.759 0.5 9 845 112 107 LYS CB C 32.962 0.5 9 846 112 107 LYS CD C 28.445 0.5 9 847 112 107 LYS CE C 42.364 0.5 9 848 112 107 LYS CG C 27.235 0.5 9 849 112 107 LYS N N 118.860 0.5 9 850 113 108 ASP H H 7.597 0.05 9 851 113 108 ASP HA H 4.533 0.05 9 852 113 108 ASP HB2 H 2.686 0.05 9 853 113 108 ASP CA C 55.534 0.5 9 854 113 108 ASP CB C 41.700 0.5 9 855 113 108 ASP N N 117.415 0.5 9 856 114 109 ILE H H 6.970 0.05 9 857 114 109 ILE HA H 3.812 0.05 9 858 114 109 ILE HB H 1.722 0.05 9 859 114 109 ILE HD1 H 0.767 0.05 9 860 114 109 ILE HG12 H 1.298 0.05 9 861 114 109 ILE HG13 H 1.713 0.05 9 862 114 109 ILE HG2 H 0.708 0.05 9 863 114 109 ILE CA C 62.103 0.5 9 864 114 109 ILE CB C 38.191 0.5 9 865 114 109 ILE CD1 C 13.195 0.5 9 866 114 109 ILE CG1 C 28.203 0.5 9 867 114 109 ILE CG2 C 17.310 0.5 9 868 114 109 ILE N N 121.145 0.5 9 869 115 110 GLN H H 8.550 0.05 9 870 115 110 GLN HA H 4.470 0.05 9 871 115 110 GLN HB2 H 2.026 0.05 9 872 115 110 GLN HB3 H 2.095 0.05 9 873 115 110 GLN HG2 H 2.376 0.05 9 874 115 110 GLN HG3 H 2.428 0.05 9 875 115 110 GLN CA C 55.768 0.5 9 876 115 110 GLN CB C 28.335 0.5 9 877 115 110 GLN CG C 34.013 0.5 9 878 115 110 GLN N N 128.064 0.5 9 879 116 111 THR H H 8.086 0.05 9 880 116 111 THR HA H 4.573 0.05 9 881 116 111 THR HB H 4.110 0.05 9 882 116 111 THR HG2 H 0.795 0.05 9 883 116 111 THR CA C 60.401 0.5 9 884 116 111 THR CB C 71.418 0.5 9 885 116 111 THR CG2 C 22.580 0.5 9 886 116 111 THR N N 115.726 0.5 9 887 117 112 GLN H H 8.390 0.05 9 888 117 112 GLN CA C 57.371 0.5 9 889 117 112 GLN CB C 31.538 0.5 9 890 117 112 GLN N N 122.495 0.5 9 stop_ save_