data_19739 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural Insights into Calcium Bound S100P - V Domain of the receptor for advanced glycation end products (RAGE) Complex ; _BMRB_accession_number 19739 _BMRB_flat_file_name bmr19739.str _Entry_type original _Submission_date 2014-01-19 _Accession_date 2014-01-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details NMR loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Penumutchu Srinivasa Rao . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 373 "13C chemical shifts" 214 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-11-03 original author . stop_ _Original_release_date 2014-11-03 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural insights into calcium-bound S100P and the V domain of the RAGE complex' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25084534 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Penumutchu Srinivasa Rao . 2 Chou Ruey-Hwang . . 3 Yu Chin . . stop_ _Journal_abbreviation 'PLoS One' _Journal_volume 9 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e103947 _Page_last e103947 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Calcium Bound S100P - V Domain of RAGE complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'V-domain of Rage_1' $entity_1 'V-domain of Rage_2' $entity_1 'Calcium Bound S100P' $entity_2 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 11217.104 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 101 _Mol_residue_sequence ; AMAQNITARIGEPLVLKCKG APKKPPQRLEWKLNTGRTEA WKVLSPQGGGPWDSVARVLP NGSLFLPAVGIQDEGIFRCQ AMNRNGKETKSNYRVRVYQI P ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 21 ALA 2 22 MET 3 23 ALA 4 24 GLN 5 25 ASN 6 26 ILE 7 27 THR 8 28 ALA 9 29 ARG 10 30 ILE 11 31 GLY 12 32 GLU 13 33 PRO 14 34 LEU 15 35 VAL 16 36 LEU 17 37 LYS 18 38 CYS 19 39 LYS 20 40 GLY 21 41 ALA 22 42 PRO 23 43 LYS 24 44 LYS 25 45 PRO 26 46 PRO 27 47 GLN 28 48 ARG 29 49 LEU 30 50 GLU 31 51 TRP 32 52 LYS 33 53 LEU 34 54 ASN 35 55 THR 36 56 GLY 37 57 ARG 38 58 THR 39 59 GLU 40 60 ALA 41 61 TRP 42 62 LYS 43 63 VAL 44 64 LEU 45 65 SER 46 66 PRO 47 67 GLN 48 68 GLY 49 69 GLY 50 70 GLY 51 71 PRO 52 72 TRP 53 73 ASP 54 74 SER 55 75 VAL 56 76 ALA 57 77 ARG 58 78 VAL 59 79 LEU 60 80 PRO 61 81 ASN 62 82 GLY 63 83 SER 64 84 LEU 65 85 PHE 66 86 LEU 67 87 PRO 68 88 ALA 69 89 VAL 70 90 GLY 71 91 ILE 72 92 GLN 73 93 ASP 74 94 GLU 75 95 GLY 76 96 ILE 77 97 PHE 78 98 ARG 79 99 CYS 80 100 GLN 81 101 ALA 82 102 MET 83 103 ASN 84 104 ARG 85 105 ASN 86 106 GLY 87 107 LYS 88 108 GLU 89 109 THR 90 110 LYS 91 111 SER 92 112 ASN 93 113 TYR 94 114 ARG 95 115 VAL 96 116 ARG 97 117 VAL 98 118 TYR 99 119 GLN 100 120 ILE 101 121 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-23 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 BMRB 17378 V_domain 98.02 105 100.00 100.00 4.76e-65 BMRB 19953 V_domain 98.02 105 100.00 100.00 4.76e-65 PDB 2E5E "Solution Structure Of Variable-Type Domain Of Human Receptor For Advanced Glycation Endproducts" 100.00 101 100.00 100.00 1.09e-66 PDB 2L7U "Structure Of Cel-pep-rage V Domain Complex" 98.02 105 100.00 100.00 4.76e-65 PDB 2M1K "Interaction Of Human S100a6 (c3s) With V Domain Of Receptor For Advanced Glycation End Products (rage)" 100.00 101 100.00 100.00 1.09e-66 PDB 2MJW "Structural Insights Into Calcium Bound S100p - V Domain Of The Receptor For Advanced Glycation End Products (rage) Complex" 100.00 101 100.00 100.00 1.09e-66 PDB 2MOV "Receptor For Advanced Glycation End Products (rage) Specifically Recognizes Methylglyoxal Derived Ages" 98.02 105 100.00 100.00 4.76e-65 PDB 3CJJ "Crystal Structure Of Human Rage Ligand-Binding Domain" 99.01 219 100.00 100.00 5.49e-65 PDB 3O3U "Crystal Structure Of Human Receptor For Advanced Glycation Endproducts (Rage)" 100.00 581 99.01 99.01 5.48e-62 PDB 4LP4 "Crystal Structure Of The Human Rage Vc1 Fragment In Space Group P62" 100.00 212 100.00 100.00 1.17e-65 PDB 4LP5 "Crystal Structure Of The Full-length Human Rage Extracellular Domain (vc1c2 Fragment)" 100.00 304 100.00 100.00 5.76e-65 PDB 4OF5 "Refinement Of Rage-dna Complex In 3s59 Without Dna" 98.02 223 100.00 100.00 3.37e-64 PDB 4OFV "Refinement Of Rage-dna Complex In 3s58 Without Dna" 98.02 223 100.00 100.00 3.37e-64 PDB 4OI7 "Rage Recognizes Nucleic Acids And Promotes Inflammatory Responses To Dna" 98.02 223 100.00 100.00 3.37e-64 PDB 4OI8 "Rage Is A Nucleic Acid Receptor That Promotes Inflammatory Responses To Dna." 98.02 223 100.00 100.00 3.37e-64 PDB 4P2Y "Crystal Structure Of The Human Rage Ectodomain (fragment Vc1c2) In Complex With Mouse S100a6" 100.00 304 100.00 100.00 5.76e-65 DBJ BAA05958 "receptor of advanced glycosylation end products of proteins [Homo sapiens]" 98.02 404 100.00 100.00 1.99e-62 DBJ BAA89369 "advanced glycation endproducts receptor [Homo sapiens]" 98.02 404 100.00 100.00 1.99e-62 DBJ BAC65465 "soluble form of receptor for advanced glycation endproducts [Homo sapiens]" 98.02 347 100.00 100.00 6.71e-63 DBJ BAG35995 "unnamed protein product [Homo sapiens]" 98.02 404 100.00 100.00 1.99e-62 DBJ BAG60385 "unnamed protein product [Homo sapiens]" 98.02 435 100.00 100.00 3.01e-62 GB AAA03574 "receptor for advanced glycosylation end products, partial [Homo sapiens]" 98.02 404 98.99 100.00 1.15e-61 GB AAB47491 "receptor for advanced glycosylation end products [Homo sapiens]" 98.02 404 100.00 100.00 1.99e-62 GB AAH20669 "Advanced glycosylation end product-specific receptor [Homo sapiens]" 98.02 404 100.00 100.00 1.99e-62 GB AAX07272 "receptor for advanced glycosylation end-products [Homo sapiens]" 98.02 404 100.00 100.00 1.99e-62 GB AAX07273 "receptor for advanced glycation end-products splice variant 1 [Homo sapiens]" 98.02 347 100.00 100.00 6.71e-63 REF NP_001127 "advanced glycosylation end product-specific receptor isoform 1 precursor [Homo sapiens]" 98.02 404 100.00 100.00 1.99e-62 REF NP_001192046 "advanced glycosylation end product-specific receptor precursor [Macaca mulatta]" 98.02 403 97.98 98.99 3.10e-59 REF NP_001193858 "advanced glycosylation end product-specific receptor isoform 2 precursor [Homo sapiens]" 98.02 420 100.00 100.00 2.84e-62 REF NP_001193863 "advanced glycosylation end product-specific receptor isoform 4 precursor [Homo sapiens]" 98.02 363 100.00 100.00 9.93e-63 REF NP_001193865 "advanced glycosylation end product-specific receptor isoform 5 precursor [Homo sapiens]" 98.02 355 100.00 100.00 2.27e-62 SP Q15109 "RecName: Full=Advanced glycosylation end product-specific receptor; AltName: Full=Receptor for advanced glycosylation end produ" 98.02 404 100.00 100.00 1.99e-62 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 20547.553 _Mol_thiol_state . _Details . _Residue_count 188 _Mol_residue_sequence ; MTELETAMGMIIDVFSRYSG SEGSTQTLTKGELKVLMEKE LPGFLQSGKDKDAVDKLLKD LDANGDAQVDFSEFIVFVAA ITSACHKYFEKAGLMTELET AMGMIIDVFSRYSGSEGSTQ TLTKGELKVLMEKELPGFLQ SGKDKDAVDKLLKDLDANGD AQVDFSEFIVFVAAITSACH KYFEKAGL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 GLU 4 LEU 5 GLU 6 THR 7 ALA 8 MET 9 GLY 10 MET 11 ILE 12 ILE 13 ASP 14 VAL 15 PHE 16 SER 17 ARG 18 TYR 19 SER 20 GLY 21 SER 22 GLU 23 GLY 24 SER 25 THR 26 GLN 27 THR 28 LEU 29 THR 30 LYS 31 GLY 32 GLU 33 LEU 34 LYS 35 VAL 36 LEU 37 MET 38 GLU 39 LYS 40 GLU 41 LEU 42 PRO 43 GLY 44 PHE 45 LEU 46 GLN 47 SER 48 GLY 49 LYS 50 ASP 51 LYS 52 ASP 53 ALA 54 VAL 55 ASP 56 LYS 57 LEU 58 LEU 59 LYS 60 ASP 61 LEU 62 ASP 63 ALA 64 ASN 65 GLY 66 ASP 67 ALA 68 GLN 69 VAL 70 ASP 71 PHE 72 SER 73 GLU 74 PHE 75 ILE 76 VAL 77 PHE 78 VAL 79 ALA 80 ALA 81 ILE 82 THR 83 SER 84 ALA 85 CYS 86 HIS 87 LYS 88 TYR 89 PHE 90 GLU 91 LYS 92 ALA 93 GLY 94 LEU 95 MET 96 THR 97 GLU 98 LEU 99 GLU 100 THR 101 ALA 102 MET 103 GLY 104 MET 105 ILE 106 ILE 107 ASP 108 VAL 109 PHE 110 SER 111 ARG 112 TYR 113 SER 114 GLY 115 SER 116 GLU 117 GLY 118 SER 119 THR 120 GLN 121 THR 122 LEU 123 THR 124 LYS 125 GLY 126 GLU 127 LEU 128 LYS 129 VAL 130 LEU 131 MET 132 GLU 133 LYS 134 GLU 135 LEU 136 PRO 137 GLY 138 PHE 139 LEU 140 GLN 141 SER 142 GLY 143 LYS 144 ASP 145 LYS 146 ASP 147 ALA 148 VAL 149 ASP 150 LYS 151 LEU 152 LEU 153 LYS 154 ASP 155 LEU 156 ASP 157 ALA 158 ASN 159 GLY 160 ASP 161 ALA 162 GLN 163 VAL 164 ASP 165 PHE 166 SER 167 GLU 168 PHE 169 ILE 170 VAL 171 PHE 172 VAL 173 ALA 174 ALA 175 ILE 176 THR 177 SER 178 ALA 179 CYS 180 HIS 181 LYS 182 TYR 183 PHE 184 GLU 185 LYS 186 ALA 187 GLY 188 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 BMRB 17866 S100P 50.00 95 100.00 100.00 2.41e-58 PDB 1J55 "The Crystal Structure Of Ca+-Bound Human S100p Determined At 2.0a Resolution By X-Ray" 50.00 95 100.00 100.00 2.41e-58 PDB 2MJW "Structural Insights Into Calcium Bound S100p - V Domain Of The Receptor For Advanced Glycation End Products (rage) Complex" 50.00 94 100.00 100.00 2.90e-58 DBJ BAJ20330 "S100 calcium binding protein P [synthetic construct]" 50.00 95 100.00 100.00 2.41e-58 EMBL CAA46566 "S100P calcium-binding protein [Homo sapiens]" 50.00 95 100.00 100.00 2.41e-58 GB AAH06819 "S100 calcium binding protein P [Homo sapiens]" 50.00 95 100.00 100.00 2.41e-58 GB AAO41114 "calcium-binding S100 protein [Homo sapiens]" 50.00 95 100.00 100.00 2.41e-58 GB AAP35953 "S100 calcium binding protein P [Homo sapiens]" 50.00 95 100.00 100.00 2.41e-58 GB AAX31997 "S100 calcium binding protein P [synthetic construct]" 50.00 95 100.00 100.00 2.41e-58 GB AAX31998 "S100 calcium binding protein P [synthetic construct]" 50.00 95 100.00 100.00 2.41e-58 REF NP_005971 "protein S100-P [Homo sapiens]" 50.00 95 100.00 100.00 2.41e-58 REF XP_001091876 "PREDICTED: protein S100-P [Macaca mulatta]" 50.00 95 100.00 100.00 2.41e-58 REF XP_002814597 "PREDICTED: protein S100-P [Pongo abelii]" 50.00 95 100.00 100.00 2.41e-58 REF XP_003310290 "PREDICTED: protein S100-P [Pan troglodytes]" 50.00 95 98.94 100.00 1.25e-57 REF XP_003816512 "PREDICTED: protein S100-P [Pan paniscus]" 50.00 95 98.94 100.00 1.25e-57 SP P25815 "RecName: Full=Protein S100-P; AltName: Full=Migration-inducing gene 9 protein; Short=MIG9; AltName: Full=Protein S100-E; AltNam" 50.00 95 100.00 100.00 2.41e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens 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 $entity_1 'recombinant technology' . Escherichia coli . pET-15b(+) $entity_2 'recombinant technology' . Escherichia coli . (pET20b+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM Tris-HC1, 100 mM KCl, 4 mM CaCl2, and pH 7.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.6 mM '[U-100% 13C; U-100% 15N]' $entity_2 0.6 mM '[U-100% 13C; U-100% 15N]' Tris-HCl 20 mM 'natural abundance' KCl 100 mM 'natural abundance' CaCl2 4 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 700 _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_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _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 'ionic strength' 0.1 . M pH 6.8 . pH pressure 1 . atm temperature 273 . 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 . . . 1.000000000 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '3D 1H-13C NOESY' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'V-domain of Rage_1' _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 24 4 GLN H H 8.313 . . 2 24 4 GLN HA H 4.494 . . 3 24 4 GLN HB2 H 2.137 . . 4 24 4 GLN HG2 H 2.404 . . 5 24 4 GLN CA C 54.966 . . 6 24 4 GLN CB C 30.135 . . 7 24 4 GLN CG C 33.853 . . 8 24 4 GLN N N 121.38 . . 9 25 5 ASN H H 8.962 . . 10 25 5 ASN HA H 5.37 . . 11 25 5 ASN HB2 H 2.771 . . 12 25 5 ASN CA C 53.735 . . 13 25 5 ASN CB C 39.355 . . 14 25 5 ASN N N 125.37 . . 15 26 6 ILE H H 9.208 . . 16 26 6 ILE HA H 4.556 . . 17 26 6 ILE HB H 2.097 . . 18 26 6 ILE HG12 H 1.653 . . 19 26 6 ILE HG13 H 1.574 . . 20 26 6 ILE HG2 H 1.314 . . 21 26 6 ILE HD1 H 0.845 . . 22 26 6 ILE CA C 58.453 . . 23 26 6 ILE CB C 39.937 . . 24 26 6 ILE CG1 C 27.099 . . 25 26 6 ILE CG2 C 17.364 . . 26 26 6 ILE CD1 C 10.8 . . 27 26 6 ILE N N 126.35 . . 28 27 7 THR H H 8.652 . . 29 27 7 THR HA H 5.144 . . 30 27 7 THR HB H 3.995 . . 31 27 7 THR HG2 H 1.046 . . 32 27 7 THR CA C 60.949 . . 33 27 7 THR CB C 69.931 . . 34 27 7 THR CG2 C 22.136 . . 35 27 7 THR N N 122.55 . . 36 28 8 ALA H H 8.965 . . 37 28 8 ALA HA H 4.67 . . 38 28 8 ALA HB H 1.225 . . 39 28 8 ALA CA C 50.234 . . 40 28 8 ALA CB C 23.241 . . 41 28 8 ALA N N 129.26 . . 42 29 9 ARG H H 8.248 . . 43 29 9 ARG HA H 4.349 . . 44 29 9 ARG HB2 H 1.644 . . 45 29 9 ARG HB3 H 1.537 . . 46 29 9 ARG HG2 H 1.687 . . 47 29 9 ARG HD2 H 2.994 . . 48 29 9 ARG HD3 H 2.994 . . 49 29 9 ARG CA C 55.038 . . 50 29 9 ARG CB C 31.464 . . 51 29 9 ARG CD C 43.47 . . 52 29 9 ARG N N 120.87 . . 53 30 10 ILE H H 8.173 . . 54 30 10 ILE HA H 3.516 . . 55 30 10 ILE HB H 1.586 . . 56 30 10 ILE HG12 H 0.883 . . 57 30 10 ILE HG2 H 0.94 . . 58 30 10 ILE HD1 H 0.928 . . 59 30 10 ILE CA C 62.839 . . 60 30 10 ILE CB C 38.299 . . 61 30 10 ILE CG1 C 29.282 . . 62 30 10 ILE CG2 C 17.023 . . 63 30 10 ILE CD1 C 14.081 . . 64 30 10 ILE N N 122.83 . . 65 31 11 GLY H H 9.525 . . 66 31 11 GLY HA2 H 4.289 . . 67 31 11 GLY HA3 H 3.82 . . 68 31 11 GLY CA C 44.793 . . 69 31 11 GLY N N 114.18 . . 70 32 12 GLU H H 7.634 . . 71 32 12 GLU HA H 4.779 . . 72 32 12 GLU HB2 H 1.858 . . 73 32 12 GLU HB3 H 2.093 . . 74 32 12 GLU HG2 H 3.745 . . 75 32 12 GLU CA C 55.223 . . 76 32 12 GLU CB C 29.952 . . 77 32 12 GLU N N 120.55 . . 78 33 13 PRO HA H 4.563 . . 79 33 13 PRO HB2 H 2.377 . . 80 33 13 PRO HG2 H 2.032 . . 81 33 13 PRO CA C 61.941 . . 82 33 13 PRO CB C 32.9 . . 83 33 13 PRO CG C 26.84 . . 84 34 14 LEU H H 8.519 . . 85 34 14 LEU HA H 4.528 . . 86 34 14 LEU HB2 H 1.384 . . 87 34 14 LEU HB3 H 1.117 . . 88 34 14 LEU HG H 1.031 . . 89 34 14 LEU HD1 H 0.413 . . 90 34 14 LEU HD2 H 0.734 . . 91 34 14 LEU CA C 54.176 . . 92 34 14 LEU CB C 47.317 . . 93 34 14 LEU CG C 27.334 . . 94 34 14 LEU CD1 C 25.995 . . 95 34 14 LEU CD2 C 25.995 . . 96 34 14 LEU N N 121.68 . . 97 35 15 VAL H H 8.066 . . 98 35 15 VAL HA H 5 . . 99 35 15 VAL HB H 1.864 . . 100 35 15 VAL HG1 H 0.702 . . 101 35 15 VAL HG2 H 0.834 . . 102 35 15 VAL CA C 60.407 . . 103 35 15 VAL CB C 33.515 . . 104 35 15 VAL CG1 C 21.722 . . 105 35 15 VAL CG2 C 21.785 . . 106 35 15 VAL N N 124.43 . . 107 36 16 LEU H H 8.883 . . 108 36 16 LEU HA H 4.39 . . 109 36 16 LEU HB3 H 1.326 . . 110 36 16 LEU HG H 0.726 . . 111 36 16 LEU HD1 H 0.004 . . 112 36 16 LEU CA C 52.162 . . 113 36 16 LEU N N 126.67 . . 114 37 17 LYS H H 8.399 . . 115 37 17 LYS HA H 4.536 . . 116 37 17 LYS HB2 H 1.792 . . 117 37 17 LYS HB3 H 1.813 . . 118 37 17 LYS HD2 H 1.521 . . 119 37 17 LYS HD3 H 1.442 . . 120 37 17 LYS HE2 H 2.951 . . 121 37 17 LYS HE3 H 3.07 . . 122 37 17 LYS CA C 56.666 . . 123 37 17 LYS CB C 33.609 . . 124 37 17 LYS CD C 24.96 . . 125 37 17 LYS CE C 41.966 . . 126 37 17 LYS N N 121.22 . . 127 38 18 CYS H H 8.878 . . 128 38 18 CYS HA H 4.693 . . 129 38 18 CYS HB3 H 2.961 . . 130 38 18 CYS CA C 56.433 . . 131 38 18 CYS CB C 44.031 . . 132 38 18 CYS N N 126.37 . . 133 39 19 LYS H H 7.686 . . 134 39 19 LYS HA H 3.894 . . 135 39 19 LYS HB2 H 1.541 . . 136 39 19 LYS HB3 H 1.618 . . 137 39 19 LYS HG2 H 1.028 . . 138 39 19 LYS HG3 H 1.415 . . 139 39 19 LYS HD2 H 1.656 . . 140 39 19 LYS HE2 H 3.16 . . 141 39 19 LYS HE3 H 3.16 . . 142 39 19 LYS CA C 58.617 . . 143 39 19 LYS CB C 31.967 . . 144 39 19 LYS CG C 25.46 . . 145 39 19 LYS CD C 29.104 . . 146 39 19 LYS CE C 41.966 . . 147 39 19 LYS N N 126.17 . . 148 40 20 GLY H H 8.228 . . 149 40 20 GLY HA2 H 3.914 . . 150 40 20 GLY HA3 H 3.569 . . 151 40 20 GLY CA C 45.092 . . 152 40 20 GLY N N 108.77 . . 153 41 21 ALA H H 7.403 . . 154 41 21 ALA HA H 4.342 . . 155 41 21 ALA HB H 1.21 . . 156 41 21 ALA CA C 49.967 . . 157 41 21 ALA CB C 17.899 . . 158 41 21 ALA N N 122.19 . . 159 42 22 PRO HA H 4.524 . . 160 42 22 PRO HB2 H 2.483 . . 161 42 22 PRO HB3 H 2.028 . . 162 42 22 PRO CA C 62.939 . . 163 42 22 PRO CB C 32.739 . . 164 43 23 LYS H H 8.447 . . 165 43 23 LYS HA H 4.108 . . 166 43 23 LYS HB2 H 1.92 . . 167 43 23 LYS HB3 H 1.763 . . 168 43 23 LYS CA C 57.869 . . 169 43 23 LYS CB C 33.223 . . 170 43 23 LYS N N 118.9 . . 171 44 24 LYS H H 7.377 . . 172 44 24 LYS HA H 4.621 . . 173 44 24 LYS HB2 H 1.871 . . 174 44 24 LYS HE2 H 3.171 . . 175 44 24 LYS CA C 52.986 . . 176 44 24 LYS CD C 29.113 . . 177 44 24 LYS N N 115.95 . . 178 46 26 PRO HB2 H 0.637 . . 179 46 26 PRO HB3 H 1.214 . . 180 46 26 PRO HD2 H -0.043 . . 181 46 26 PRO CB C 34.657 . . 182 47 27 GLN HA H 4.358 . . 183 47 27 GLN HB2 H 2.246 . . 184 47 27 GLN HB3 H 1.918 . . 185 47 27 GLN HG2 H 2.25 . . 186 47 27 GLN CA C 55.007 . . 187 47 27 GLN CB C 32.7 . . 188 48 28 ARG H H 9.071 . . 189 48 28 ARG HA H 4.114 . . 190 48 28 ARG HB2 H 1.61 . . 191 48 28 ARG HG2 H 1.471 . . 192 48 28 ARG HG3 H 1.624 . . 193 48 28 ARG HD2 H 3.143 . . 194 48 28 ARG CA C 45.59 . . 195 48 28 ARG CB C 29.5 . . 196 48 28 ARG CG C 27.111 . . 197 48 28 ARG CD C 43.563 . . 198 48 28 ARG N N 125.07 . . 199 49 29 LEU H H 7.798 . . 200 49 29 LEU HA H 5.265 . . 201 49 29 LEU HB2 H 1.547 . . 202 49 29 LEU HG H 0.928 . . 203 49 29 LEU HD1 H 0.86 . . 204 49 29 LEU CA C 54.309 . . 205 49 29 LEU CB C 44.848 . . 206 49 29 LEU CG C 27.992 . . 207 49 29 LEU CD1 C 25.69 . . 208 49 29 LEU N N 121.15 . . 209 50 30 GLU H H 8.38 . . 210 50 30 GLU HA H 4.735 . . 211 50 30 GLU HB2 H 1.783 . . 212 50 30 GLU HG2 H 2.013 . . 213 50 30 GLU HG3 H 2.013 . . 214 50 30 GLU CA C 55.947 . . 215 50 30 GLU CB C 34.237 . . 216 50 30 GLU CG C 37.421 . . 217 50 30 GLU N N 120.2 . . 218 51 31 TRP H H 9.161 . . 219 51 31 TRP HA H 5.502 . . 220 51 31 TRP HB2 H 2.994 . . 221 51 31 TRP HD1 H 6.938 . . 222 51 31 TRP HE3 H 7.51 . . 223 51 31 TRP CA C 56.72 . . 224 51 31 TRP CB C 32.52 . . 225 51 31 TRP N N 125.56 . . 226 52 32 LYS H H 9.775 . . 227 52 32 LYS HA H 5.572 . . 228 52 32 LYS HB2 H 1.661 . . 229 52 32 LYS HB3 H 1.864 . . 230 52 32 LYS HG2 H 0.872 . . 231 52 32 LYS HD2 H 1.421 . . 232 52 32 LYS HE2 H 2.88 . . 233 52 32 LYS CA C 54.956 . . 234 52 32 LYS CB C 36.9 . . 235 52 32 LYS CG C 25.174 . . 236 52 32 LYS N N 120.15 . . 237 53 33 LEU H H 9.238 . . 238 53 33 LEU HA H 5.366 . . 239 53 33 LEU HB2 H 1.108 . . 240 53 33 LEU HB3 H 1.926 . . 241 53 33 LEU HG H 0.699 . . 242 53 33 LEU HD2 H 1.469 . . 243 53 33 LEU CA C 54.321 . . 244 53 33 LEU CG C 25.657 . . 245 53 33 LEU N N 122.45 . . 246 54 34 ASN H H 8.913 . . 247 54 34 ASN HA H 4.777 . . 248 54 34 ASN HB2 H 1.973 . . 249 54 34 ASN HD21 H 3.019 . . 250 54 34 ASN HD22 H 3.019 . . 251 54 34 ASN CA C 53.941 . . 252 54 34 ASN N N 123.2 . . 253 55 35 THR H H 8.074 . . 254 55 35 THR HA H 5.063 . . 255 55 35 THR HB H 4.517 . . 256 55 35 THR HG2 H 0.599 . . 257 55 35 THR CA C 68.927 . . 258 55 35 THR N N 112.57 . . 259 56 36 GLY H H 7.982 . . 260 56 36 GLY HA2 H 4.073 . . 261 56 36 GLY HA3 H 4.073 . . 262 56 36 GLY CA C 47.301 . . 263 56 36 GLY N N 108.64 . . 264 57 37 ARG H H 7.955 . . 265 57 37 ARG N N 116.81 . . 266 58 38 THR H H 7.284 . . 267 58 38 THR HA H 4.495 . . 268 58 38 THR HB H 4.244 . . 269 58 38 THR HG2 H 0.978 . . 270 58 38 THR CA C 61.154 . . 271 58 38 THR CB C 70.2 . . 272 58 38 THR CG2 C 21.793 . . 273 58 38 THR N N 108.47 . . 274 59 39 GLU HA H 4.106 . . 275 59 39 GLU HB2 H 1.837 . . 276 59 39 GLU CA C 57.3 . . 277 60 40 ALA H H 7.887 . . 278 60 40 ALA HA H 4.069 . . 279 60 40 ALA HB H 1.442 . . 280 60 40 ALA CA C 51.691 . . 281 60 40 ALA CB C 19.62 . . 282 60 40 ALA N N 120.84 . . 283 61 41 TRP H H 7.621 . . 284 61 41 TRP HA H 4.101 . . 285 61 41 TRP HB2 H 3.055 . . 286 61 41 TRP HB3 H 3.193 . . 287 61 41 TRP HD1 H 7.329 . . 288 61 41 TRP CA C 58.27 . . 289 61 41 TRP CB C 29.459 . . 290 61 41 TRP N N 118.78 . . 291 62 42 LYS H H 9.201 . . 292 62 42 LYS HA H 4.805 . . 293 62 42 LYS HB2 H 1.83 . . 294 62 42 LYS HE2 H 3.146 . . 295 62 42 LYS HE3 H 3.146 . . 296 62 42 LYS CA C 54.102 . . 297 62 42 LYS CB C 33.024 . . 298 62 42 LYS CE C 43.3 . . 299 62 42 LYS N N 124.07 . . 300 63 43 VAL H H 9.268 . . 301 63 43 VAL HA H 5.031 . . 302 63 43 VAL HB H 1.856 . . 303 63 43 VAL HG1 H 0.559 . . 304 63 43 VAL HG2 H 0.623 . . 305 63 43 VAL CA C 60.337 . . 306 63 43 VAL CB C 33.71 . . 307 63 43 VAL CG1 C 21.793 . . 308 63 43 VAL CG2 C 21.793 . . 309 63 43 VAL N N 120.38 . . 310 64 44 LEU HA H 4.65 . . 311 64 44 LEU HB2 H 1.515 . . 312 64 44 LEU HD2 H 0.714 . . 313 64 44 LEU CA C 53.976 . . 314 64 44 LEU CB C 43.868 . . 315 64 44 LEU CD2 C 23.592 . . 316 65 45 SER H H 8.654 . . 317 65 45 SER HA H 5.092 . . 318 65 45 SER HB2 H 3.93 . . 319 65 45 SER HB3 H 4.106 . . 320 65 45 SER CA C 55.79 . . 321 65 45 SER CB C 64.408 . . 322 65 45 SER N N 117.96 . . 323 66 46 PRO HA H 4.349 . . 324 66 46 PRO HB3 H 1.926 . . 325 66 46 PRO HG2 H 1.97 . . 326 66 46 PRO HG3 H 2.091 . . 327 66 46 PRO CA C 64.551 . . 328 66 46 PRO CG C 27.89 . . 329 67 47 GLN H H 8.212 . . 330 67 47 GLN HA H 4.334 . . 331 67 47 GLN HB2 H 2.14 . . 332 67 47 GLN HB3 H 2.046 . . 333 67 47 GLN HG3 H 2.272 . . 334 67 47 GLN CA C 56.604 . . 335 67 47 GLN CB C 28.733 . . 336 67 47 GLN CG C 33.978 . . 337 67 47 GLN N N 116.96 . . 338 68 48 GLY H H 8.069 . . 339 68 48 GLY CA C 45.764 . . 340 68 48 GLY N N 108.7 . . 341 69 49 GLY H H 8.354 . . 342 69 49 GLY HA2 H 4.245 . . 343 69 49 GLY HA3 H 3.934 . . 344 69 49 GLY CA C 45.053 . . 345 69 49 GLY N N 109.37 . . 346 70 50 GLY H H 8.428 . . 347 70 50 GLY HA2 H 4.266 . . 348 70 50 GLY HA3 H 4.13 . . 349 70 50 GLY CA C 45.078 . . 350 70 50 GLY N N 109.7 . . 351 71 51 PRO HA H 4.36 . . 352 71 51 PRO HB2 H 2.244 . . 353 71 51 PRO HB3 H 1.909 . . 354 71 51 PRO HD2 H 7.077 . . 355 71 51 PRO CA C 64.324 . . 356 71 51 PRO CB C 32.1 . . 357 72 52 TRP H H 8.204 . . 358 72 52 TRP HA H 4.398 . . 359 72 52 TRP HB2 H 3.412 . . 360 72 52 TRP HB3 H 3.234 . . 361 72 52 TRP HD1 H 7.329 . . 362 72 52 TRP CA C 59.36 . . 363 72 52 TRP CB C 28.669 . . 364 72 52 TRP N N 118.42 . . 365 73 53 ASP H H 7.686 . . 366 73 53 ASP HA H 4.425 . . 367 73 53 ASP HB3 H 2.637 . . 368 73 53 ASP CA C 57.046 . . 369 73 53 ASP CB C 40.621 . . 370 73 53 ASP N N 119.4 . . 371 74 54 SER H H 7.563 . . 372 74 54 SER HA H 4.25 . . 373 74 54 SER HB2 H 3.83 . . 374 74 54 SER CA C 59.125 . . 375 74 54 SER N N 110.61 . . 376 75 55 VAL H H 7.74 . . 377 75 55 VAL HA H 3.799 . . 378 75 55 VAL HB H 1.767 . . 379 75 55 VAL HG1 H 0.783 . . 380 75 55 VAL CA C 63.657 . . 381 75 55 VAL N N 119.23 . . 382 76 56 ALA H H 7.994 . . 383 76 56 ALA CA C 51.869 . . 384 76 56 ALA N N 120.24 . . 385 77 57 ARG H H 8.796 . . 386 77 57 ARG HA H 4.912 . . 387 77 57 ARG HB2 H 2.4 . . 388 77 57 ARG HB3 H 2.4 . . 389 77 57 ARG CA C 51.681 . . 390 77 57 ARG CB C 20.705 . . 391 77 57 ARG N N 119.73 . . 392 78 58 VAL H H 8.583 . . 393 78 58 VAL HA H 4.351 . . 394 78 58 VAL HB H 1.911 . . 395 78 58 VAL HG1 H 0.832 . . 396 78 58 VAL HG2 H 0.842 . . 397 78 58 VAL CA C 62.22 . . 398 78 58 VAL CG2 C 22.829 . . 399 78 58 VAL N N 123.46 . . 400 79 59 LEU H H 9.319 . . 401 79 59 LEU CA C 53.812 . . 402 79 59 LEU N N 128.99 . . 403 80 60 PRO HA H 4.397 . . 404 80 60 PRO HB2 H 2.383 . . 405 80 60 PRO CA C 63.511 . . 406 80 60 PRO CB C 31.7 . . 407 81 61 ASN H H 7.297 . . 408 81 61 ASN HA H 4.573 . . 409 81 61 ASN HB2 H 3.199 . . 410 81 61 ASN HB3 H 2.781 . . 411 81 61 ASN CA C 52.165 . . 412 81 61 ASN CB C 37.2 . . 413 81 61 ASN N N 109.84 . . 414 82 62 GLY H H 8.579 . . 415 82 62 GLY HA2 H 3.721 . . 416 82 62 GLY HA3 H 4.136 . . 417 82 62 GLY CA C 45.755 . . 418 82 62 GLY N N 108.85 . . 419 83 63 SER H H 7.775 . . 420 83 63 SER HA H 4.824 . . 421 83 63 SER HB2 H 3.762 . . 422 83 63 SER CA C 60.327 . . 423 83 63 SER N N 115.15 . . 424 84 64 LEU H H 8.781 . . 425 84 64 LEU HA H 4.279 . . 426 84 64 LEU HB2 H 0.309 . . 427 84 64 LEU HB3 H 0.309 . . 428 84 64 LEU HG H 0.243 . . 429 84 64 LEU HD2 H 0.092 . . 430 84 64 LEU CA C 53.621 . . 431 84 64 LEU CB C 42.079 . . 432 84 64 LEU CG C 26.9 . . 433 84 64 LEU CD2 C 23.7 . . 434 84 64 LEU N N 123.65 . . 435 85 65 PHE H H 8.991 . . 436 85 65 PHE HA H 5.368 . . 437 85 65 PHE HB2 H 2.805 . . 438 85 65 PHE HB3 H 2.697 . . 439 85 65 PHE CA C 54.193 . . 440 85 65 PHE CB C 46.443 . . 441 85 65 PHE N N 126.12 . . 442 86 66 LEU H H 8.682 . . 443 86 66 LEU CA C 54.164 . . 444 86 66 LEU N N 129.5 . . 445 87 67 PRO HA H 3.409 . . 446 87 67 PRO HB2 H 3.053 . . 447 87 67 PRO HB3 H 2.048 . . 448 87 67 PRO CA C 64.101 . . 449 87 67 PRO CB C 32.044 . . 450 88 68 ALA H H 7.151 . . 451 88 68 ALA HA H 3.608 . . 452 88 68 ALA HB H 0.982 . . 453 88 68 ALA CA C 51.627 . . 454 88 68 ALA CB C 18.9 . . 455 88 68 ALA N N 115.01 . . 456 89 69 VAL H H 8.066 . . 457 89 69 VAL HA H 3.793 . . 458 89 69 VAL HB H 1.976 . . 459 89 69 VAL HG2 H 0.773 . . 460 89 69 VAL CA C 64.159 . . 461 89 69 VAL CB C 31.904 . . 462 89 69 VAL CG2 C 23.188 . . 463 89 69 VAL N N 124.89 . . 464 90 70 GLY H H 9.715 . . 465 90 70 GLY HA2 H 4.641 . . 466 90 70 GLY HA3 H 3.707 . . 467 90 70 GLY CA C 43.493 . . 468 90 70 GLY N N 116.78 . . 469 91 71 ILE H H 8.596 . . 470 91 71 ILE HA H 3.802 . . 471 91 71 ILE HB H 1.77 . . 472 91 71 ILE HG12 H 1.259 . . 473 91 71 ILE HG13 H 1.442 . . 474 91 71 ILE HG2 H 1.358 . . 475 91 71 ILE HD1 H 0.82 . . 476 91 71 ILE CA C 63.781 . . 477 91 71 ILE CB C 38.4 . . 478 91 71 ILE CG1 C 28.5 . . 479 91 71 ILE CG2 C 17.8 . . 480 91 71 ILE CD1 C 13.9 . . 481 91 71 ILE N N 118.49 . . 482 92 72 GLN H H 8.682 . . 483 92 72 GLN CA C 57.231 . . 484 92 72 GLN N N 116.72 . . 485 93 73 ASP H H 7.644 . . 486 93 73 ASP HA H 4.631 . . 487 93 73 ASP HB2 H 2.808 . . 488 93 73 ASP HB3 H 2.66 . . 489 93 73 ASP CA C 55.709 . . 490 93 73 ASP CB C 41.9 . . 491 93 73 ASP N N 115.89 . . 492 94 74 GLU H H 6.666 . . 493 94 74 GLU HA H 4.091 . . 494 94 74 GLU HB2 H 2.135 . . 495 94 74 GLU HB3 H 1.989 . . 496 94 74 GLU HG2 H 2.898 . . 497 94 74 GLU CA C 57.726 . . 498 94 74 GLU CB C 30.544 . . 499 94 74 GLU CG C 37.363 . . 500 94 74 GLU N N 112.88 . . 501 95 75 GLY H H 8.024 . . 502 95 75 GLY HA2 H 3.84 . . 503 95 75 GLY HA3 H 4.656 . . 504 95 75 GLY CA C 45.059 . . 505 95 75 GLY N N 109.75 . . 506 96 76 ILE H H 7.658 . . 507 96 76 ILE HA H 5.361 . . 508 96 76 ILE HB H 1.654 . . 509 96 76 ILE HG12 H 1.296 . . 510 96 76 ILE HG2 H 1.21 . . 511 96 76 ILE HD1 H 0.923 . . 512 96 76 ILE CA C 59.635 . . 513 96 76 ILE CB C 40.3 . . 514 96 76 ILE CG1 C 27.213 . . 515 96 76 ILE CG2 C 18.644 . . 516 96 76 ILE CD1 C 12.808 . . 517 96 76 ILE N N 119.99 . . 518 97 77 PHE H H 9.194 . . 519 97 77 PHE HA H 5.312 . . 520 97 77 PHE HB2 H 3.033 . . 521 97 77 PHE CA C 56.466 . . 522 97 77 PHE CB C 43.544 . . 523 97 77 PHE N N 124.05 . . 524 98 78 ARG HA H 5.742 . . 525 98 78 ARG HB2 H 1.836 . . 526 98 78 ARG HD2 H 2.777 . . 527 98 78 ARG CA C 54.501 . . 528 98 78 ARG CB C 35.283 . . 529 98 78 ARG CD C 43.987 . . 530 99 79 CYS H H 8.625 . . 531 99 79 CYS HA H 4.905 . . 532 99 79 CYS HB2 H 1.159 . . 533 99 79 CYS CA C 54.199 . . 534 99 79 CYS N N 121.32 . . 535 100 80 GLN H H 8.39 . . 536 100 80 GLN HB2 H 1.853 . . 537 100 80 GLN HB3 H 1.937 . . 538 100 80 GLN HG2 H 2.043 . . 539 100 80 GLN CA C 54.842 . . 540 100 80 GLN CB C 31.6 . . 541 100 80 GLN CG C 33.92 . . 542 100 80 GLN N N 127.22 . . 543 101 81 ALA H H 8.623 . . 544 101 81 ALA HA H 4.275 . . 545 101 81 ALA HB H 1.21 . . 546 101 81 ALA CA C 50.552 . . 547 101 81 ALA CB C 22.877 . . 548 101 81 ALA N N 126.77 . . 549 102 82 MET H H 8.085 . . 550 102 82 MET HA H 4.959 . . 551 102 82 MET HB2 H 1.929 . . 552 102 82 MET HG2 H 2.462 . . 553 102 82 MET HG3 H 2.429 . . 554 102 82 MET CA C 54.225 . . 555 102 82 MET CG C 32.01 . . 556 102 82 MET N N 119.56 . . 557 103 83 ASN H H 8.37 . . 558 103 83 ASN HA H 4.856 . . 559 103 83 ASN HB2 H 3.009 . . 560 103 83 ASN HB3 H 3.381 . . 561 103 83 ASN CA C 51.585 . . 562 103 83 ASN CB C 39.479 . . 563 103 83 ASN N N 122.28 . . 564 104 84 ARG HA H 4.11 . . 565 104 84 ARG HB2 H 1.868 . . 566 104 84 ARG HG2 H 1.651 . . 567 104 84 ARG HD2 H 3.185 . . 568 104 84 ARG CA C 58.633 . . 569 104 84 ARG CB C 29.675 . . 570 104 84 ARG CG C 26.988 . . 571 104 84 ARG CD C 43.483 . . 572 105 85 ASN H H 7.922 . . 573 105 85 ASN HA H 4.787 . . 574 105 85 ASN HB2 H 2.941 . . 575 105 85 ASN HB3 H 2.796 . . 576 105 85 ASN CA C 52.846 . . 577 105 85 ASN CB C 38.8 . . 578 105 85 ASN N N 115.43 . . 579 106 86 GLY H H 8.036 . . 580 106 86 GLY HA2 H 4.06 . . 581 106 86 GLY HA3 H 3.78 . . 582 106 86 GLY CA C 45.92 . . 583 106 86 GLY N N 107.55 . . 584 107 87 LYS H H 7.716 . . 585 107 87 LYS HG3 H 1.265 . . 586 107 87 LYS HE3 H 2.88 . . 587 107 87 LYS CA C 55.01 . . 588 107 87 LYS CG C 24.956 . . 589 107 87 LYS N N 119.97 . . 590 108 88 GLU H H 8.706 . . 591 108 88 GLU HA H 4.99 . . 592 108 88 GLU HB2 H 1.895 . . 593 108 88 GLU HG3 H 2.187 . . 594 108 88 GLU CA C 55.524 . . 595 108 88 GLU CB C 32.08 . . 596 108 88 GLU N N 125.66 . . 597 109 89 THR H H 9.059 . . 598 109 89 THR HA H 4.485 . . 599 109 89 THR HB H 3.877 . . 600 109 89 THR HG2 H 0.996 . . 601 109 89 THR CA C 62.448 . . 602 109 89 THR CB C 70.67 . . 603 109 89 THR CG2 C 22.153 . . 604 109 89 THR N N 121.3 . . 605 110 90 LYS H H 8.776 . . 606 110 90 LYS CA C 55.463 . . 607 110 90 LYS N N 127.017 . . 608 111 91 SER HA H 4.628 . . 609 111 91 SER CA C 65.621 . . 610 112 92 ASN HA H 4.532 . . 611 112 92 ASN HB2 H 3.06 . . 612 112 92 ASN CA C 56.368 . . 613 113 93 TYR H H 9.582 . . 614 113 93 TYR HA H 5.596 . . 615 113 93 TYR HB3 H 2.977 . . 616 113 93 TYR CA C 56.721 . . 617 113 93 TYR N N 121.35 . . 618 114 94 ARG HA H 5.263 . . 619 114 94 ARG HG2 H 1.586 . . 620 114 94 ARG HD2 H 3.16 . . 621 114 94 ARG CA C 53.811 . . 622 114 94 ARG CG C 27.829 . . 623 114 94 ARG CD C 43.1 . . 624 115 95 VAL H H 9.299 . . 625 115 95 VAL HB H 2.234 . . 626 115 95 VAL HG1 H 0.607 . . 627 115 95 VAL CA C 62.112 . . 628 115 95 VAL CB C 33.829 . . 629 115 95 VAL CG1 C 22.8 . . 630 115 95 VAL N N 128.86 . . 631 116 96 ARG H H 8.728 . . 632 116 96 ARG HA H 4.945 . . 633 116 96 ARG HB2 H 1.868 . . 634 116 96 ARG HG2 H 1.652 . . 635 116 96 ARG HD2 H 3.043 . . 636 116 96 ARG CA C 54.221 . . 637 116 96 ARG CB C 34.017 . . 638 116 96 ARG CG C 27.599 . . 639 116 96 ARG CD C 43.585 . . 640 116 96 ARG N N 128.1 . . 641 117 97 VAL H H 9.226 . . 642 117 97 VAL HA H 5.019 . . 643 117 97 VAL HB H 1.868 . . 644 117 97 VAL HG1 H 0.671 . . 645 117 97 VAL HG2 H 0.741 . . 646 117 97 VAL CA C 60.524 . . 647 117 97 VAL CB C 32.645 . . 648 117 97 VAL CG2 C 20.567 . . 649 117 97 VAL N N 120.34 . . 650 118 98 TYR H H 8.668 . . 651 118 98 TYR HA H 4.75 . . 652 118 98 TYR HB2 H 2.95 . . 653 118 98 TYR HB3 H 2.845 . . 654 118 98 TYR HD2 H 6.961 . . 655 118 98 TYR CA C 56.857 . . 656 118 98 TYR CB C 41.091 . . 657 118 98 TYR N N 122.88 . . 658 119 99 GLN H H 8.351 . . 659 119 99 GLN HA H 4.348 . . 660 119 99 GLN HB2 H 1.922 . . 661 119 99 GLN HB3 H 2.009 . . 662 119 99 GLN HG2 H 2.24 . . 663 119 99 GLN CA C 54.957 . . 664 119 99 GLN CB C 30.303 . . 665 119 99 GLN CG C 33.479 . . 666 119 99 GLN N N 121.74 . . 667 120 100 ILE H H 8.034 . . 668 120 100 ILE N N 123.72 . . stop_ save_