data_18480 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of major ampullate spidroin 1 N-terminal domain at pH 5.5 ; _BMRB_accession_number 18480 _BMRB_flat_file_name bmr18480.str _Entry_type original _Submission_date 2012-05-25 _Accession_date 2012-05-25 _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 Otikovs Martins . . 2 Jaudzems Kristaps . . 3 Nordling Kerstin . . 4 Landreh Michael . . 5 Rising Anna . . 6 Askarieh Glareh . . 7 Knight Stefan . . 8 Johansson Jan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 737 "13C chemical shifts" 537 "15N chemical shifts" 152 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-24 update BMRB 'update entry citation' 2013-11-26 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Sequential pH-driven dimerization and stabilization of the N-terminal domain enables rapid spider silk formation.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24510122 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kronqvist Nina . . 2 Otikovs Martins . . 3 Chmyrov Volodymyr . . 4 Chen Gefei . . 5 Andersson Marlene . . 6 Nordling Kerstin . . 7 Landreh Michael . . 8 Sarr Medoune . . 9 Jornvall Hans . . 10 Wennmalm Stefan . . 11 Widengren Jerker . . 12 Meng Qing . . 13 Rising Anna . . 14 Otzen Daniel . . 15 Knight Stefan D. . 16 Jaudzems Kristaps . . 17 Johansson Jan . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature communications' _Journal_volume 5 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3254 _Page_last 3254 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'major ampullate spidroin 1 N-terminal domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $Major_ampullate_spidroin_1 entity_2 $Major_ampullate_spidroin_1 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_Major_ampullate_spidroin_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Major_ampullate_spidroin_1 _Molecular_mass 14183.802 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 137 _Mol_residue_sequence ; GSGNSHTTPWTNPGLAENFM NSFMQGLSSMPGFTASQLDD MSTIAQSMVQSIQSLAAQGR TSPNKLQALNMAFASSMAEI AASEEGGGSLSTKTSSIASA MSNAFLQTTGVVNQPFINEI TQLVSMFAQAGMNDVSA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLY 4 ASN 5 SER 6 HIS 7 THR 8 THR 9 PRO 10 TRP 11 THR 12 ASN 13 PRO 14 GLY 15 LEU 16 ALA 17 GLU 18 ASN 19 PHE 20 MET 21 ASN 22 SER 23 PHE 24 MET 25 GLN 26 GLY 27 LEU 28 SER 29 SER 30 MET 31 PRO 32 GLY 33 PHE 34 THR 35 ALA 36 SER 37 GLN 38 LEU 39 ASP 40 ASP 41 MET 42 SER 43 THR 44 ILE 45 ALA 46 GLN 47 SER 48 MET 49 VAL 50 GLN 51 SER 52 ILE 53 GLN 54 SER 55 LEU 56 ALA 57 ALA 58 GLN 59 GLY 60 ARG 61 THR 62 SER 63 PRO 64 ASN 65 LYS 66 LEU 67 GLN 68 ALA 69 LEU 70 ASN 71 MET 72 ALA 73 PHE 74 ALA 75 SER 76 SER 77 MET 78 ALA 79 GLU 80 ILE 81 ALA 82 ALA 83 SER 84 GLU 85 GLU 86 GLY 87 GLY 88 GLY 89 SER 90 LEU 91 SER 92 THR 93 LYS 94 THR 95 SER 96 SER 97 ILE 98 ALA 99 SER 100 ALA 101 MET 102 SER 103 ASN 104 ALA 105 PHE 106 LEU 107 GLN 108 THR 109 THR 110 GLY 111 VAL 112 VAL 113 ASN 114 GLN 115 PRO 116 PHE 117 ILE 118 ASN 119 GLU 120 ILE 121 THR 122 GLN 123 LEU 124 VAL 125 SER 126 MET 127 PHE 128 ALA 129 GLN 130 ALA 131 GLY 132 MET 133 ASN 134 ASP 135 VAL 136 SER 137 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 18261 A72R 100.00 137 99.27 99.27 2.96e-89 BMRB 18262 Major_ampullate_spidroin_1 100.00 137 100.00 100.00 5.88e-90 PDB 2LPI "Nmr Structure Of A Monomeric Mutant (A72r) Of Major Ampullate Spidroin 1 N-Terminal Domain" 100.00 137 99.27 99.27 2.96e-89 PDB 2LPJ "Nmr Structure Of Major Ampullate Spidroin 1 N-Terminal Domain At Ph 7.2" 100.00 137 100.00 100.00 5.88e-90 PDB 2LTH "Nmr Structure Of Major Ampullate Spidroin 1 N-terminal Domain At Ph 5.5" 100.00 137 100.00 100.00 5.88e-90 PDB 3LR2 "Self-Assembly Of Spider Silk Proteins Is Controlled By A Ph-Sensitive Relay" 100.00 137 100.00 100.00 5.88e-90 PDB 3LR6 "Self-Assembly Of Spider Silk Proteins Is Controlled By A Ph- Relay" 100.00 137 99.27 100.00 3.77e-89 PDB 3LR8 "Self-Assembly Of Spider Silk Proteins Is Controlled By A Ph- Relay" 100.00 137 99.27 100.00 2.57e-89 PDB 3LRD "Self-Assembly Of Spider Silk Proteins Is Controlled By A Ph- Relay" 100.00 137 98.54 100.00 2.07e-88 PDB 4FBS "Structure Of Monomeric Nt From Euprosthenops Australis Major Ampullate Spidroin 1 (Masp1)" 100.00 137 99.27 99.27 2.96e-89 EMBL CAJ90517 "major ampullate spidroin 1 precursor [Euprosthenops australis]" 97.08 394 100.00 100.00 3.82e-89 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Major_ampullate_spidroin_1 spider 332052 Eukaryota Metazoa Euprosthenops australis masp1 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 _Details $Major_ampullate_spidroin_1 'recombinant technology' . Escherichia coli BL21(DE3) 'not applicable' ; The plasmid for expression (pHisTrxHisNT) encodes a His6 tag, thioredoxin, another His6 tag, a thrombin cleavage site, and finally the N-terminal domain (NT) to be analysed. ; 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 $Major_ampullate_spidroin_1 1.5 mM '[U-99% 13C; U-99% 15N]' D2O 5 % '[U-100% 2H]' 'sodium azide' 0.03 % 'natural abundance' 'sodium acetate' 20 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.1b loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.9.0 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_UNIO _Saveframe_category software _Name UNIO _Version 2.0.2 loop_ _Vendor _Address _Electronic_address 'T. Herrmann, F. Fiorito, J. Volk' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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 'ionic strength' 0.04 . M pH 5.5 . 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 water C 13 protons ppm 4.755 internal indirect . . . 0.251449530 water H 1 protons ppm 4.755 internal direct . . . 1 water N 15 protons ppm 4.755 internal 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' '3D HNCA' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' 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 entity_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 3 3 GLY H H 8.591 0.020 1 2 3 3 GLY HA2 H 3.959 0.020 1 3 3 3 GLY HA3 H 3.959 0.020 1 4 3 3 GLY CA C 45.476 0.3 1 5 3 3 GLY N N 110.996 0.3 1 6 4 4 ASN H H 8.318 0.020 1 7 4 4 ASN HA H 4.728 0.020 1 8 4 4 ASN HB2 H 2.727 0.020 2 9 4 4 ASN HB3 H 2.797 0.020 2 10 4 4 ASN HD21 H 6.915 0.020 1 11 4 4 ASN HD22 H 7.575 0.020 1 12 4 4 ASN CA C 53.170 0.3 1 13 4 4 ASN CB C 39.064 0.3 1 14 4 4 ASN N N 118.637 0.3 1 15 4 4 ASN ND2 N 112.736 0.3 1 16 5 5 SER H H 8.280 0.020 1 17 5 5 SER HA H 4.352 0.020 1 18 5 5 SER HB2 H 3.797 0.020 1 19 5 5 SER HB3 H 3.797 0.020 1 20 5 5 SER CA C 58.593 0.3 1 21 5 5 SER CB C 63.633 0.3 1 22 5 5 SER N N 116.285 0.3 1 23 6 6 HIS H H 8.460 0.020 1 24 6 6 HIS HA H 4.738 0.020 1 25 6 6 HIS HB2 H 3.126 0.020 2 26 6 6 HIS HB3 H 3.240 0.020 2 27 6 6 HIS HD2 H 7.224 0.020 1 28 6 6 HIS HE1 H 8.467 0.020 1 29 6 6 HIS CA C 55.344 0.3 1 30 6 6 HIS CB C 29.328 0.3 1 31 6 6 HIS CD2 C 120.320 0.3 1 32 6 6 HIS CE1 C 136.790 0.3 1 33 6 6 HIS N N 119.777 0.3 1 34 7 7 THR H H 8.202 0.020 1 35 7 7 THR HA H 4.217 0.020 1 36 7 7 THR HB H 4.054 0.020 1 37 7 7 THR HG2 H 1.124 0.020 1 38 7 7 THR C C 173.970 0.3 1 39 7 7 THR CA C 62.118 0.3 1 40 7 7 THR CB C 69.871 0.3 1 41 7 7 THR CG2 C 22.354 0.3 1 42 7 7 THR N N 115.111 0.3 1 43 8 8 THR H H 8.113 0.020 1 44 8 8 THR HA H 4.439 0.020 1 45 8 8 THR HB H 2.573 0.020 1 46 8 8 THR HG2 H 0.768 0.020 1 47 8 8 THR C C 172.664 0.3 1 48 8 8 THR CA C 58.847 0.3 1 49 8 8 THR CB C 69.808 0.3 1 50 8 8 THR CG2 C 20.891 0.3 1 51 8 8 THR N N 113.695 0.3 1 52 9 9 PRO HA H 3.965 0.020 1 53 9 9 PRO HB2 H 1.236 0.020 2 54 9 9 PRO HB3 H 1.716 0.020 2 55 9 9 PRO HG2 H 0.933 0.020 2 56 9 9 PRO HG3 H 0.644 0.020 2 57 9 9 PRO HD2 H 2.297 0.020 2 58 9 9 PRO HD3 H 3.223 0.020 2 59 9 9 PRO CA C 63.436 0.3 1 60 9 9 PRO CB C 31.171 0.3 1 61 9 9 PRO CG C 27.735 0.3 1 62 9 9 PRO CD C 50.091 0.3 1 63 10 10 TRP H H 6.511 0.020 1 64 10 10 TRP HA H 4.589 0.020 1 65 10 10 TRP HB2 H 2.594 0.020 2 66 10 10 TRP HB3 H 3.595 0.020 2 67 10 10 TRP HD1 H 6.860 0.020 1 68 10 10 TRP HE1 H 10.153 0.020 1 69 10 10 TRP HE3 H 6.960 0.020 1 70 10 10 TRP HZ2 H 7.229 0.020 1 71 10 10 TRP HZ3 H 6.290 0.020 1 72 10 10 TRP HH2 H 6.630 0.020 1 73 10 10 TRP C C 175.817 0.3 1 74 10 10 TRP CA C 55.172 0.3 1 75 10 10 TRP CB C 26.975 0.3 1 76 10 10 TRP CD1 C 127.589 0.3 1 77 10 10 TRP CE3 C 120.054 0.3 1 78 10 10 TRP CZ2 C 114.936 0.3 1 79 10 10 TRP CZ3 C 121.194 0.3 1 80 10 10 TRP CH2 C 123.818 0.3 1 81 10 10 TRP N N 108.872 0.3 1 82 10 10 TRP NE1 N 131.321 0.3 1 83 11 11 THR H H 7.310 0.020 1 84 11 11 THR HA H 3.899 0.020 1 85 11 11 THR HB H 4.096 0.020 1 86 11 11 THR HG2 H 1.224 0.020 1 87 11 11 THR C C 173.970 0.3 1 88 11 11 THR CA C 65.731 0.3 1 89 11 11 THR CB C 69.609 0.3 1 90 11 11 THR CG2 C 21.963 0.3 1 91 11 11 THR N N 113.736 0.3 1 92 12 12 ASN H H 7.234 0.020 1 93 12 12 ASN HA H 4.672 0.020 1 94 12 12 ASN HB2 H 2.920 0.020 1 95 12 12 ASN HB3 H 2.920 0.020 1 96 12 12 ASN HD21 H 6.889 0.020 1 97 12 12 ASN HD22 H 7.754 0.020 1 98 12 12 ASN C C 172.889 0.3 1 99 12 12 ASN CA C 52.128 0.3 1 100 12 12 ASN CB C 38.699 0.3 1 101 12 12 ASN N N 112.814 0.3 1 102 12 12 ASN ND2 N 115.575 0.3 1 103 13 13 PRO HA H 4.082 0.020 1 104 13 13 PRO HB2 H 1.984 0.020 2 105 13 13 PRO HB3 H 2.113 0.020 2 106 13 13 PRO HG2 H 1.907 0.020 2 107 13 13 PRO HG3 H 2.236 0.020 2 108 13 13 PRO HD2 H 3.691 0.020 2 109 13 13 PRO HD3 H 3.893 0.020 2 110 13 13 PRO CA C 65.642 0.3 1 111 13 13 PRO CB C 32.053 0.3 1 112 13 13 PRO CG C 28.409 0.3 1 113 13 13 PRO CD C 50.955 0.3 1 114 14 14 GLY H H 8.288 0.020 1 115 14 14 GLY HA2 H 3.758 0.020 1 116 14 14 GLY HA3 H 3.758 0.020 1 117 14 14 GLY C C 175.952 0.3 1 118 14 14 GLY CA C 47.190 0.3 1 119 14 14 GLY N N 107.424 0.3 1 120 15 15 LEU H H 7.956 0.020 1 121 15 15 LEU HA H 4.030 0.020 1 122 15 15 LEU HB2 H 1.259 0.020 2 123 15 15 LEU HB3 H 1.681 0.020 2 124 15 15 LEU HG H 1.699 0.020 1 125 15 15 LEU HD1 H 0.790 0.020 2 126 15 15 LEU HD2 H 0.844 0.020 2 127 15 15 LEU C C 178.564 0.3 1 128 15 15 LEU CA C 57.876 0.3 1 129 15 15 LEU CB C 42.316 0.3 1 130 15 15 LEU CG C 27.254 0.3 1 131 15 15 LEU CD1 C 23.653 0.3 1 132 15 15 LEU CD2 C 26.045 0.3 1 133 15 15 LEU N N 122.906 0.3 1 134 16 16 ALA H H 7.598 0.020 1 135 16 16 ALA HA H 4.105 0.020 1 136 16 16 ALA HB H 1.575 0.020 1 137 16 16 ALA C C 179.104 0.3 1 138 16 16 ALA CA C 55.980 0.3 1 139 16 16 ALA CB C 19.135 0.3 1 140 16 16 ALA N N 122.949 0.3 1 141 17 17 GLU H H 8.097 0.020 1 142 17 17 GLU HA H 3.820 0.020 1 143 17 17 GLU HB2 H 2.094 0.020 2 144 17 17 GLU HB3 H 2.205 0.020 2 145 17 17 GLU HG2 H 2.229 0.020 2 146 17 17 GLU HG3 H 2.545 0.020 2 147 17 17 GLU C C 177.993 0.3 1 148 17 17 GLU CA C 59.049 0.3 1 149 17 17 GLU CB C 28.721 0.3 1 150 17 17 GLU CG C 34.468 0.3 1 151 17 17 GLU N N 116.632 0.3 1 152 18 18 ASN H H 8.196 0.020 1 153 18 18 ASN HA H 4.427 0.020 1 154 18 18 ASN HB2 H 2.918 0.020 1 155 18 18 ASN HB3 H 2.918 0.020 1 156 18 18 ASN HD21 H 6.819 0.020 1 157 18 18 ASN HD22 H 7.400 0.020 1 158 18 18 ASN C C 178.347 0.3 1 159 18 18 ASN CA C 56.094 0.3 1 160 18 18 ASN CB C 38.124 0.3 1 161 18 18 ASN N N 117.645 0.3 1 162 18 18 ASN ND2 N 110.794 0.3 1 163 19 19 PHE H H 8.868 0.020 1 164 19 19 PHE HA H 3.951 0.020 1 165 19 19 PHE HB2 H 3.055 0.020 2 166 19 19 PHE HB3 H 3.231 0.020 2 167 19 19 PHE HD1 H 6.741 0.020 1 168 19 19 PHE HD2 H 6.741 0.020 1 169 19 19 PHE HE1 H 6.498 0.020 1 170 19 19 PHE HE2 H 6.498 0.020 1 171 19 19 PHE HZ H 6.817 0.020 1 172 19 19 PHE C C 176.837 0.3 1 173 19 19 PHE CA C 61.897 0.3 1 174 19 19 PHE CB C 39.729 0.3 1 175 19 19 PHE CD1 C 132.056 0.3 1 176 19 19 PHE CD2 C 131.874 0.3 1 177 19 19 PHE CE1 C 130.678 0.3 1 178 19 19 PHE CE2 C 130.676 0.3 1 179 19 19 PHE CZ C 129.924 0.3 1 180 19 19 PHE N N 123.188 0.3 1 181 20 20 MET H H 7.644 0.020 1 182 20 20 MET HA H 3.303 0.020 1 183 20 20 MET HB2 H 2.513 0.020 2 184 20 20 MET HB3 H 0.669 0.020 2 185 20 20 MET HG2 H 1.736 0.020 2 186 20 20 MET HG3 H 1.115 0.020 2 187 20 20 MET HE H 1.704 0.020 1 188 20 20 MET C C 178.924 0.3 1 189 20 20 MET CA C 60.043 0.3 1 190 20 20 MET CB C 33.527 0.3 1 191 20 20 MET CG C 32.156 0.3 1 192 20 20 MET CE C 18.975 0.3 1 193 20 20 MET N N 118.140 0.3 1 194 21 21 ASN H H 8.169 0.020 1 195 21 21 ASN HA H 4.453 0.020 1 196 21 21 ASN HB2 H 2.695 0.020 2 197 21 21 ASN HB3 H 2.774 0.020 2 198 21 21 ASN HD21 H 6.786 0.020 1 199 21 21 ASN HD22 H 7.499 0.020 1 200 21 21 ASN C C 178.249 0.3 1 201 21 21 ASN CA C 55.949 0.3 1 202 21 21 ASN CB C 38.097 0.3 1 203 21 21 ASN N N 116.213 0.3 1 204 21 21 ASN ND2 N 111.363 0.3 1 205 22 22 SER H H 8.650 0.020 1 206 22 22 SER HA H 4.152 0.020 1 207 22 22 SER HB2 H 3.745 0.020 2 208 22 22 SER HB3 H 3.901 0.020 2 209 22 22 SER C C 178.143 0.3 1 210 22 22 SER CA C 62.154 0.3 1 211 22 22 SER CB C 62.709 0.3 1 212 22 22 SER N N 117.086 0.3 1 213 23 23 PHE H H 8.394 0.020 1 214 23 23 PHE HA H 3.868 0.020 1 215 23 23 PHE HB2 H 2.624 0.020 2 216 23 23 PHE HB3 H 3.278 0.020 2 217 23 23 PHE HD1 H 7.032 0.020 1 218 23 23 PHE HD2 H 7.032 0.020 1 219 23 23 PHE HE1 H 7.428 0.020 1 220 23 23 PHE HE2 H 7.428 0.020 1 221 23 23 PHE HZ H 6.919 0.020 1 222 23 23 PHE C C 175.652 0.3 1 223 23 23 PHE CA C 62.118 0.3 1 224 23 23 PHE CB C 38.250 0.3 1 225 23 23 PHE CD1 C 132.398 0.3 1 226 23 23 PHE CD2 C 132.218 0.3 1 227 23 23 PHE CE1 C 131.675 0.3 1 228 23 23 PHE CE2 C 131.675 0.3 1 229 23 23 PHE CZ C 128.616 0.3 1 230 23 23 PHE N N 124.044 0.3 1 231 24 24 MET H H 7.781 0.020 1 232 24 24 MET HA H 4.177 0.020 1 233 24 24 MET HB2 H 2.103 0.020 2 234 24 24 MET HB3 H 2.232 0.020 2 235 24 24 MET HG2 H 2.639 0.020 2 236 24 24 MET HG3 H 2.768 0.020 2 237 24 24 MET HE H 1.981 0.020 1 238 24 24 MET C C 179.797 0.3 1 239 24 24 MET CA C 56.498 0.3 1 240 24 24 MET CB C 31.903 0.3 1 241 24 24 MET CG C 31.520 0.3 1 242 24 24 MET CE C 16.769 0.3 1 243 24 24 MET N N 117.794 0.3 1 244 25 25 GLN H H 8.233 0.020 1 245 25 25 GLN HA H 3.964 0.020 1 246 25 25 GLN HB2 H 2.072 0.020 1 247 25 25 GLN HB3 H 2.072 0.020 1 248 25 25 GLN HG2 H 2.338 0.020 2 249 25 25 GLN HG3 H 2.429 0.020 2 250 25 25 GLN HE21 H 6.806 0.020 1 251 25 25 GLN HE22 H 7.366 0.020 1 252 25 25 GLN C C 179.870 0.3 1 253 25 25 GLN CA C 58.748 0.3 1 254 25 25 GLN CB C 28.384 0.3 1 255 25 25 GLN CG C 33.767 0.3 1 256 25 25 GLN N N 119.477 0.3 1 257 25 25 GLN NE2 N 111.983 0.3 1 258 26 26 GLY H H 7.936 0.020 1 259 26 26 GLY HA2 H 3.829 0.020 2 260 26 26 GLY HA3 H 3.946 0.020 2 261 26 26 GLY C C 176.387 0.3 1 262 26 26 GLY CA C 46.673 0.3 1 263 26 26 GLY N N 107.052 0.3 1 264 27 27 LEU H H 8.157 0.020 1 265 27 27 LEU HA H 3.718 0.020 1 266 27 27 LEU HB2 H 0.787 0.020 2 267 27 27 LEU HB3 H 1.229 0.020 2 268 27 27 LEU HG H 1.319 0.020 1 269 27 27 LEU HD1 H 0.339 0.020 2 270 27 27 LEU HD2 H 0.541 0.020 2 271 27 27 LEU C C 178.564 0.3 1 272 27 27 LEU CA C 57.193 0.3 1 273 27 27 LEU CB C 41.693 0.3 1 274 27 27 LEU CG C 26.065 0.3 1 275 27 27 LEU CD1 C 25.861 0.3 1 276 27 27 LEU CD2 C 24.744 0.3 1 277 27 27 LEU N N 122.471 0.3 1 278 28 28 SER H H 7.469 0.020 1 279 28 28 SER HA H 4.064 0.020 1 280 28 28 SER HB2 H 3.909 0.020 1 281 28 28 SER HB3 H 3.909 0.020 1 282 28 28 SER C C 174.421 0.3 1 283 28 28 SER CA C 61.444 0.3 1 284 28 28 SER CB C 63.210 0.3 1 285 28 28 SER N N 109.215 0.3 1 286 29 29 SER H H 7.383 0.020 1 287 29 29 SER HA H 4.667 0.020 1 288 29 29 SER HB2 H 3.891 0.020 2 289 29 29 SER HB3 H 3.985 0.020 2 290 29 29 SER C C 173.970 0.3 1 291 29 29 SER CA C 57.914 0.3 1 292 29 29 SER CB C 64.359 0.3 1 293 29 29 SER N N 114.308 0.3 1 294 30 30 MET H H 7.804 0.020 1 295 30 30 MET HA H 4.882 0.020 1 296 30 30 MET HB2 H 2.210 0.020 2 297 30 30 MET HB3 H 2.365 0.020 2 298 30 30 MET HG2 H 2.722 0.020 2 299 30 30 MET HG3 H 2.822 0.020 2 300 30 30 MET HE H 1.945 0.020 1 301 30 30 MET C C 174.195 0.3 1 302 30 30 MET CA C 53.753 0.3 1 303 30 30 MET CB C 32.013 0.3 1 304 30 30 MET CG C 33.207 0.3 1 305 30 30 MET CE C 18.039 0.3 1 306 30 30 MET N N 122.604 0.3 1 307 31 31 PRO HA H 4.666 0.020 1 308 31 31 PRO HB2 H 1.754 0.020 2 309 31 31 PRO HB3 H 2.279 0.020 2 310 31 31 PRO HG2 H 1.802 0.020 2 311 31 31 PRO HG3 H 2.045 0.020 2 312 31 31 PRO HD2 H 3.730 0.020 2 313 31 31 PRO HD3 H 3.817 0.020 2 314 31 31 PRO CA C 63.697 0.3 1 315 31 31 PRO CB C 32.953 0.3 1 316 31 31 PRO CG C 27.170 0.3 1 317 31 31 PRO CD C 50.525 0.3 1 318 32 32 GLY H H 8.363 0.020 1 319 32 32 GLY HA2 H 3.284 0.020 2 320 32 32 GLY HA3 H 3.775 0.020 2 321 32 32 GLY C C 172.454 0.3 1 322 32 32 GLY CA C 45.421 0.3 1 323 32 32 GLY N N 104.648 0.3 1 324 33 33 PHE H H 8.118 0.020 1 325 33 33 PHE HA H 5.287 0.020 1 326 33 33 PHE HB2 H 2.806 0.020 2 327 33 33 PHE HB3 H 3.152 0.020 2 328 33 33 PHE HD1 H 7.222 0.020 1 329 33 33 PHE HD2 H 7.222 0.020 1 330 33 33 PHE HE1 H 6.854 0.020 1 331 33 33 PHE HE2 H 6.854 0.020 1 332 33 33 PHE HZ H 7.095 0.020 1 333 33 33 PHE C C 176.387 0.3 1 334 33 33 PHE CA C 56.902 0.3 1 335 33 33 PHE CB C 42.290 0.3 1 336 33 33 PHE CD1 C 132.896 0.3 1 337 33 33 PHE CD2 C 132.717 0.3 1 338 33 33 PHE CE1 C 130.238 0.3 1 339 33 33 PHE CE2 C 130.238 0.3 1 340 33 33 PHE CZ C 130.235 0.3 1 341 33 33 PHE N N 116.917 0.3 1 342 34 34 THR H H 8.727 0.020 1 343 34 34 THR HA H 4.494 0.020 1 344 34 34 THR HB H 4.713 0.020 1 345 34 34 THR HG2 H 1.149 0.020 1 346 34 34 THR C C 175.066 0.3 1 347 34 34 THR CA C 59.946 0.3 1 348 34 34 THR CB C 70.967 0.3 1 349 34 34 THR CG2 C 21.645 0.3 1 350 34 34 THR N N 113.457 0.3 1 351 35 35 ALA H H 8.913 0.020 1 352 35 35 ALA HA H 4.085 0.020 1 353 35 35 ALA HB H 1.486 0.020 1 354 35 35 ALA C C 180.755 0.3 1 355 35 35 ALA CA C 55.523 0.3 1 356 35 35 ALA CB C 18.070 0.3 1 357 35 35 ALA N N 122.737 0.3 1 358 36 36 SER H H 8.347 0.020 1 359 36 36 SER HA H 4.244 0.020 1 360 36 36 SER HB2 H 3.911 0.020 1 361 36 36 SER HB3 H 3.911 0.020 1 362 36 36 SER C C 177.033 0.3 1 363 36 36 SER CA C 61.453 0.3 1 364 36 36 SER CB C 62.529 0.3 1 365 36 36 SER N N 113.331 0.3 1 366 37 37 GLN H H 7.500 0.020 1 367 37 37 GLN HA H 4.059 0.020 1 368 37 37 GLN HB2 H 1.842 0.020 2 369 37 37 GLN HB3 H 2.583 0.020 2 370 37 37 GLN HG2 H 2.409 0.020 2 371 37 37 GLN HG3 H 2.536 0.020 2 372 37 37 GLN HE21 H 6.787 0.020 1 373 37 37 GLN HE22 H 7.439 0.020 1 374 37 37 GLN C C 179.149 0.3 1 375 37 37 GLN CA C 58.967 0.3 1 376 37 37 GLN CB C 28.021 0.3 1 377 37 37 GLN CG C 34.298 0.3 1 378 37 37 GLN N N 122.548 0.3 1 379 37 37 GLN NE2 N 111.093 0.3 1 380 38 38 LEU H H 8.217 0.020 1 381 38 38 LEU HA H 3.892 0.020 1 382 38 38 LEU HB2 H 1.393 0.020 2 383 38 38 LEU HB3 H 1.825 0.020 2 384 38 38 LEU HG H 1.677 0.020 1 385 38 38 LEU HD1 H 0.567 0.020 2 386 38 38 LEU HD2 H 0.849 0.020 2 387 38 38 LEU C C 179.675 0.3 1 388 38 38 LEU CA C 57.959 0.3 1 389 38 38 LEU CB C 41.493 0.3 1 390 38 38 LEU CG C 27.154 0.3 1 391 38 38 LEU CD1 C 22.937 0.3 1 392 38 38 LEU CD2 C 25.653 0.3 1 393 38 38 LEU N N 117.948 0.3 1 394 39 39 ASP H H 8.192 0.020 1 395 39 39 ASP HA H 4.411 0.020 1 396 39 39 ASP HB2 H 2.768 0.020 2 397 39 39 ASP HB3 H 2.839 0.020 2 398 39 39 ASP C C 179.224 0.3 1 399 39 39 ASP CA C 57.606 0.3 1 400 39 39 ASP CB C 41.828 0.3 1 401 39 39 ASP N N 120.923 0.3 1 402 40 40 ASP H H 8.366 0.020 1 403 40 40 ASP HA H 4.217 0.020 1 404 40 40 ASP HB2 H 2.256 0.020 2 405 40 40 ASP HB3 H 3.129 0.020 2 406 40 40 ASP C C 179.600 0.3 1 407 40 40 ASP CA C 58.640 0.3 1 408 40 40 ASP CB C 39.312 0.3 1 409 40 40 ASP N N 123.608 0.3 1 410 41 41 MET H H 8.423 0.020 1 411 41 41 MET HA H 3.638 0.020 1 412 41 41 MET HB2 H 1.964 0.020 2 413 41 41 MET HB3 H 2.234 0.020 2 414 41 41 MET HG2 H 2.275 0.020 2 415 41 41 MET HG3 H 2.925 0.020 2 416 41 41 MET HE H 1.908 0.020 1 417 41 41 MET C C 177.693 0.3 1 418 41 41 MET CA C 60.513 0.3 1 419 41 41 MET CB C 34.320 0.3 1 420 41 41 MET CG C 34.580 0.3 1 421 41 41 MET CE C 19.961 0.3 1 422 41 41 MET N N 118.772 0.3 1 423 42 42 SER H H 8.901 0.020 1 424 42 42 SER HA H 4.168 0.020 1 425 42 42 SER HB2 H 4.051 0.020 1 426 42 42 SER HB3 H 4.051 0.020 1 427 42 42 SER C C 177.483 0.3 1 428 42 42 SER CA C 61.923 0.3 1 429 42 42 SER CB C 63.084 0.3 1 430 42 42 SER N N 115.040 0.3 1 431 43 43 THR H H 8.479 0.020 1 432 43 43 THR HA H 3.914 0.020 1 433 43 43 THR HB H 4.060 0.020 1 434 43 43 THR HG2 H 1.184 0.020 1 435 43 43 THR C C 177.258 0.3 1 436 43 43 THR CA C 67.017 0.3 1 437 43 43 THR CB C 69.500 0.3 1 438 43 43 THR CG2 C 21.965 0.3 1 439 43 43 THR N N 118.747 0.3 1 440 44 44 ILE H H 7.807 0.020 1 441 44 44 ILE HA H 3.703 0.020 1 442 44 44 ILE HB H 2.009 0.020 1 443 44 44 ILE HG12 H 1.440 0.020 1 444 44 44 ILE HG13 H 1.440 0.020 1 445 44 44 ILE HG2 H 0.895 0.020 1 446 44 44 ILE HD1 H 0.760 0.020 1 447 44 44 ILE C C 178.564 0.3 1 448 44 44 ILE CA C 64.064 0.3 1 449 44 44 ILE CB C 36.209 0.3 1 450 44 44 ILE CG1 C 28.778 0.3 1 451 44 44 ILE CG2 C 17.830 0.3 1 452 44 44 ILE CD1 C 11.718 0.3 1 453 44 44 ILE N N 121.898 0.3 1 454 45 45 ALA H H 9.145 0.020 1 455 45 45 ALA HA H 4.042 0.020 1 456 45 45 ALA HB H 1.653 0.020 1 457 45 45 ALA C C 179.404 0.3 1 458 45 45 ALA CA C 56.541 0.3 1 459 45 45 ALA CB C 18.458 0.3 1 460 45 45 ALA N N 124.002 0.3 1 461 46 46 GLN H H 8.459 0.020 1 462 46 46 GLN HA H 4.023 0.020 1 463 46 46 GLN HB2 H 2.210 0.020 1 464 46 46 GLN HB3 H 2.210 0.020 1 465 46 46 GLN HG2 H 2.371 0.020 2 466 46 46 GLN HG3 H 2.553 0.020 2 467 46 46 GLN HE21 H 6.923 0.020 1 468 46 46 GLN HE22 H 7.396 0.020 1 469 46 46 GLN C C 179.014 0.3 1 470 46 46 GLN CA C 58.953 0.3 1 471 46 46 GLN CB C 28.400 0.3 1 472 46 46 GLN CG C 34.130 0.3 1 473 46 46 GLN N N 115.753 0.3 1 474 46 46 GLN NE2 N 112.012 0.3 1 475 47 47 SER H H 7.961 0.020 1 476 47 47 SER HA H 4.258 0.020 1 477 47 47 SER HB2 H 3.989 0.020 2 478 47 47 SER HB3 H 4.052 0.020 2 479 47 47 SER C C 177.483 0.3 1 480 47 47 SER CA C 62.328 0.3 1 481 47 47 SER CB C 63.154 0.3 1 482 47 47 SER N N 116.041 0.3 1 483 48 48 MET H H 8.508 0.020 1 484 48 48 MET HA H 4.376 0.020 1 485 48 48 MET HB2 H 1.856 0.020 2 486 48 48 MET HB3 H 2.557 0.020 2 487 48 48 MET HG2 H 2.790 0.020 1 488 48 48 MET HG3 H 2.790 0.020 1 489 48 48 MET HE H 1.984 0.020 1 490 48 48 MET C C 177.798 0.3 1 491 48 48 MET CA C 58.198 0.3 1 492 48 48 MET CB C 32.102 0.3 1 493 48 48 MET CG C 33.835 0.3 1 494 48 48 MET CE C 18.295 0.3 1 495 48 48 MET N N 122.349 0.3 1 496 49 49 VAL H H 8.541 0.020 1 497 49 49 VAL HA H 3.442 0.020 1 498 49 49 VAL HB H 2.182 0.020 1 499 49 49 VAL HG1 H 0.865 0.020 2 500 49 49 VAL HG2 H 1.040 0.020 2 501 49 49 VAL C C 177.910 0.3 1 502 49 49 VAL CA C 67.923 0.3 1 503 49 49 VAL CB C 31.759 0.3 1 504 49 49 VAL CG1 C 21.646 0.3 1 505 49 49 VAL CG2 C 24.328 0.3 1 506 49 49 VAL N N 122.061 0.3 1 507 50 50 GLN H H 8.165 0.020 1 508 50 50 GLN HA H 4.057 0.020 1 509 50 50 GLN HB2 H 2.150 0.020 2 510 50 50 GLN HB3 H 2.244 0.020 2 511 50 50 GLN HG2 H 2.418 0.020 2 512 50 50 GLN HG3 H 2.548 0.020 2 513 50 50 GLN HE21 H 6.787 0.020 1 514 50 50 GLN HE22 H 7.440 0.020 1 515 50 50 GLN C C 179.449 0.3 1 516 50 50 GLN CA C 59.025 0.3 1 517 50 50 GLN CB C 28.007 0.3 1 518 50 50 GLN CG C 34.433 0.3 1 519 50 50 GLN N N 118.465 0.3 1 520 50 50 GLN NE2 N 111.182 0.3 1 521 51 51 SER H H 8.199 0.020 1 522 51 51 SER HA H 3.854 0.020 1 523 51 51 SER HB2 H 3.854 0.020 2 524 51 51 SER HB3 H 4.146 0.020 2 525 51 51 SER C C 176.374 0.3 1 526 51 51 SER CA C 62.642 0.3 1 527 51 51 SER CB C 63.039 0.3 1 528 51 51 SER N N 117.659 0.3 1 529 52 52 ILE H H 8.068 0.020 1 530 52 52 ILE HA H 3.380 0.020 1 531 52 52 ILE HB H 2.021 0.020 1 532 52 52 ILE HG12 H 0.833 0.020 2 533 52 52 ILE HG13 H 0.781 0.020 2 534 52 52 ILE HG2 H 0.939 0.020 1 535 52 52 ILE HD1 H 0.774 0.020 1 536 52 52 ILE C C 178.684 0.3 1 537 52 52 ILE CA C 66.315 0.3 1 538 52 52 ILE CB C 37.548 0.3 1 539 52 52 ILE CG1 C 30.357 0.3 1 540 52 52 ILE CG2 C 18.151 0.3 1 541 52 52 ILE CD1 C 13.733 0.3 1 542 52 52 ILE N N 122.930 0.3 1 543 53 53 GLN H H 8.459 0.020 1 544 53 53 GLN HA H 3.913 0.020 1 545 53 53 GLN HB2 H 1.963 0.020 2 546 53 53 GLN HB3 H 2.235 0.020 2 547 53 53 GLN HG2 H 2.319 0.020 2 548 53 53 GLN HG3 H 2.558 0.020 2 549 53 53 GLN HE21 H 6.595 0.020 1 550 53 53 GLN HE22 H 7.463 0.020 1 551 53 53 GLN C C 179.014 0.3 1 552 53 53 GLN CA C 59.168 0.3 1 553 53 53 GLN CB C 28.017 0.3 1 554 53 53 GLN CG C 33.964 0.3 1 555 53 53 GLN N N 118.774 0.3 1 556 53 53 GLN NE2 N 111.045 0.3 1 557 54 54 SER H H 8.330 0.020 1 558 54 54 SER HA H 4.294 0.020 1 559 54 54 SER HB2 H 4.014 0.020 1 560 54 54 SER HB3 H 4.014 0.020 1 561 54 54 SER C C 176.822 0.3 1 562 54 54 SER CA C 61.276 0.3 1 563 54 54 SER CB C 62.873 0.3 1 564 54 54 SER N N 115.452 0.3 1 565 55 55 LEU H H 8.211 0.020 1 566 55 55 LEU HA H 3.981 0.020 1 567 55 55 LEU HB2 H 1.078 0.020 2 568 55 55 LEU HB3 H 1.796 0.020 2 569 55 55 LEU HG H 1.802 0.020 1 570 55 55 LEU HD1 H 0.662 0.020 2 571 55 55 LEU HD2 H 0.712 0.020 2 572 55 55 LEU C C 179.434 0.3 1 573 55 55 LEU CA C 57.976 0.3 1 574 55 55 LEU CB C 42.606 0.3 1 575 55 55 LEU CG C 26.675 0.3 1 576 55 55 LEU CD1 C 25.423 0.3 1 577 55 55 LEU CD2 C 23.406 0.3 1 578 55 55 LEU N N 121.066 0.3 1 579 56 56 ALA H H 8.902 0.020 1 580 56 56 ALA HA H 4.149 0.020 1 581 56 56 ALA HB H 1.462 0.020 1 582 56 56 ALA C C 180.530 0.3 1 583 56 56 ALA CA C 55.069 0.3 1 584 56 56 ALA CB C 17.962 0.3 1 585 56 56 ALA N N 122.497 0.3 1 586 57 57 ALA H H 8.140 0.020 1 587 57 57 ALA HA H 4.157 0.020 1 588 57 57 ALA HB H 1.583 0.020 1 589 57 57 ALA C C 179.344 0.3 1 590 57 57 ALA CA C 54.998 0.3 1 591 57 57 ALA CB C 18.029 0.3 1 592 57 57 ALA N N 122.922 0.3 1 593 58 58 GLN H H 7.415 0.020 1 594 58 58 GLN HA H 4.362 0.020 1 595 58 58 GLN HB2 H 1.903 0.020 2 596 58 58 GLN HB3 H 2.319 0.020 2 597 58 58 GLN HG2 H 2.350 0.020 2 598 58 58 GLN HG3 H 2.639 0.020 2 599 58 58 GLN HE21 H 7.053 0.020 1 600 58 58 GLN HE22 H 7.008 0.020 1 601 58 58 GLN C C 176.612 0.3 1 602 58 58 GLN CA C 55.598 0.3 1 603 58 58 GLN CB C 31.075 0.3 1 604 58 58 GLN CG C 34.466 0.3 1 605 58 58 GLN N N 113.359 0.3 1 606 58 58 GLN NE2 N 111.808 0.3 1 607 59 59 GLY H H 7.979 0.020 1 608 59 59 GLY HA2 H 4.032 0.020 2 609 59 59 GLY HA3 H 4.093 0.020 2 610 59 59 GLY C C 174.856 0.3 1 611 59 59 GLY CA C 46.761 0.3 1 612 59 59 GLY N N 109.012 0.3 1 613 60 60 ARG H H 8.126 0.020 1 614 60 60 ARG HA H 4.602 0.020 1 615 60 60 ARG HB2 H 1.364 0.020 2 616 60 60 ARG HB3 H 2.343 0.020 2 617 60 60 ARG HG2 H 1.565 0.020 1 618 60 60 ARG HG3 H 1.565 0.020 1 619 60 60 ARG HD2 H 3.014 0.020 2 620 60 60 ARG HD3 H 3.230 0.020 2 621 60 60 ARG HE H 7.349 0.020 1 622 60 60 ARG C C 175.847 0.3 1 623 60 60 ARG CA C 55.808 0.3 1 624 60 60 ARG CB C 32.406 0.3 1 625 60 60 ARG CG C 26.935 0.3 1 626 60 60 ARG CD C 44.081 0.3 1 627 60 60 ARG N N 115.906 0.3 1 628 60 60 ARG NE N 84.266 0.3 1 629 61 61 THR H H 7.663 0.020 1 630 61 61 THR HA H 4.125 0.020 1 631 61 61 THR HB H 3.994 0.020 1 632 61 61 THR HG2 H 1.013 0.020 1 633 61 61 THR C C 173.654 0.3 1 634 61 61 THR CA C 62.194 0.3 1 635 61 61 THR CB C 69.512 0.3 1 636 61 61 THR CG2 C 23.376 0.3 1 637 61 61 THR N N 107.985 0.3 1 638 62 62 SER H H 7.057 0.020 1 639 62 62 SER HA H 4.973 0.020 1 640 62 62 SER HB2 H 4.360 0.020 1 641 62 62 SER HB3 H 4.360 0.020 1 642 62 62 SER C C 173.207 0.3 1 643 62 62 SER CA C 56.343 0.3 1 644 62 62 SER CB C 63.992 0.3 1 645 62 62 SER N N 113.733 0.3 1 646 63 63 PRO HA H 4.702 0.020 1 647 63 63 PRO HB2 H 2.030 0.020 2 648 63 63 PRO HB3 H 2.550 0.020 2 649 63 63 PRO HG2 H 2.083 0.020 2 650 63 63 PRO HG3 H 2.264 0.020 2 651 63 63 PRO HD2 H 3.951 0.020 2 652 63 63 PRO HD3 H 4.015 0.020 2 653 63 63 PRO CA C 66.300 0.3 1 654 63 63 PRO CB C 32.236 0.3 1 655 63 63 PRO CG C 28.297 0.3 1 656 63 63 PRO CD C 50.547 0.3 1 657 64 64 ASN H H 8.642 0.020 1 658 64 64 ASN HA H 4.402 0.020 1 659 64 64 ASN HB2 H 2.699 0.020 2 660 64 64 ASN HB3 H 2.791 0.020 2 661 64 64 ASN HD21 H 7.118 0.020 1 662 64 64 ASN HD22 H 7.625 0.020 1 663 64 64 ASN CA C 56.251 0.3 1 664 64 64 ASN CB C 38.037 0.3 1 665 64 64 ASN N N 114.886 0.3 1 666 64 64 ASN ND2 N 111.789 0.3 1 667 65 65 LYS H H 7.882 0.020 1 668 65 65 LYS HA H 3.806 0.020 1 669 65 65 LYS HB2 H 1.520 0.020 2 670 65 65 LYS HB3 H 1.815 0.020 2 671 65 65 LYS HD2 H 1.631 0.020 2 672 65 65 LYS HD3 H 1.862 0.020 2 673 65 65 LYS HE2 H 2.970 0.020 2 674 65 65 LYS HE3 H 3.008 0.020 2 675 65 65 LYS C C 178.999 0.3 1 676 65 65 LYS CA C 60.878 0.3 1 677 65 65 LYS CB C 33.237 0.3 1 678 65 65 LYS CD C 30.035 0.3 1 679 65 65 LYS CE C 42.439 0.3 1 680 65 65 LYS N N 119.774 0.3 1 681 66 66 LEU H H 8.666 0.020 1 682 66 66 LEU HA H 4.022 0.020 1 683 66 66 LEU HB2 H 1.217 0.020 2 684 66 66 LEU HB3 H 2.372 0.020 2 685 66 66 LEU HG H 1.691 0.020 1 686 66 66 LEU HD1 H 0.541 0.020 2 687 66 66 LEU HD2 H 0.765 0.020 2 688 66 66 LEU C C 178.928 0.3 1 689 66 66 LEU CA C 57.917 0.3 1 690 66 66 LEU CB C 41.533 0.3 1 691 66 66 LEU CG C 27.486 0.3 1 692 66 66 LEU CD1 C 25.113 0.3 1 693 66 66 LEU CD2 C 23.222 0.3 1 694 66 66 LEU N N 117.686 0.3 1 695 67 67 GLN H H 8.997 0.020 1 696 67 67 GLN HA H 3.292 0.020 1 697 67 67 GLN HB2 H 1.588 0.020 2 698 67 67 GLN HB3 H 1.835 0.020 2 699 67 67 GLN HG2 H 1.588 0.020 2 700 67 67 GLN HG3 H 0.847 0.020 2 701 67 67 GLN HE21 H 6.641 0.020 1 702 67 67 GLN HE22 H 6.785 0.020 1 703 67 67 GLN C C 178.789 0.3 1 704 67 67 GLN CA C 59.891 0.3 1 705 67 67 GLN CB C 28.159 0.3 1 706 67 67 GLN CG C 33.000 0.3 1 707 67 67 GLN N N 124.469 0.3 1 708 67 67 GLN NE2 N 109.996 0.3 1 709 68 68 ALA H H 7.427 0.020 1 710 68 68 ALA HA H 3.810 0.020 1 711 68 68 ALA HB H 1.463 0.020 1 712 68 68 ALA C C 180.320 0.3 1 713 68 68 ALA CA C 55.503 0.3 1 714 68 68 ALA CB C 18.212 0.3 1 715 68 68 ALA N N 121.986 0.3 1 716 69 69 LEU H H 8.143 0.020 1 717 69 69 LEU HA H 4.052 0.020 1 718 69 69 LEU HB2 H 1.822 0.020 2 719 69 69 LEU HB3 H 1.339 0.020 2 720 69 69 LEU HG H 1.721 0.020 1 721 69 69 LEU HD1 H 0.723 0.020 2 722 69 69 LEU HD2 H 0.860 0.020 2 723 69 69 LEU C C 178.864 0.3 1 724 69 69 LEU CA C 57.747 0.3 1 725 69 69 LEU CB C 41.894 0.3 1 726 69 69 LEU CG C 27.494 0.3 1 727 69 69 LEU CD1 C 25.642 0.3 1 728 69 69 LEU CD2 C 23.573 0.3 1 729 69 69 LEU N N 118.881 0.3 1 730 70 70 ASN H H 8.456 0.020 1 731 70 70 ASN HA H 4.391 0.020 1 732 70 70 ASN HB2 H 2.388 0.020 2 733 70 70 ASN HB3 H 2.666 0.020 2 734 70 70 ASN HD21 H 6.933 0.020 1 735 70 70 ASN HD22 H 6.933 0.020 1 736 70 70 ASN C C 177.483 0.3 1 737 70 70 ASN CA C 57.784 0.3 1 738 70 70 ASN CB C 39.472 0.3 1 739 70 70 ASN N N 119.848 0.3 1 740 70 70 ASN ND2 N 105.080 0.3 1 741 71 71 MET H H 7.757 0.020 1 742 71 71 MET HA H 4.769 0.020 1 743 71 71 MET HB2 H 1.740 0.020 2 744 71 71 MET HB3 H 1.856 0.020 2 745 71 71 MET HG2 H 2.442 0.020 2 746 71 71 MET HG3 H 2.179 0.020 2 747 71 71 MET HE H 1.292 0.020 1 748 71 71 MET C C 178.279 0.3 1 749 71 71 MET CA C 56.415 0.3 1 750 71 71 MET CB C 29.788 0.3 1 751 71 71 MET CG C 33.221 0.3 1 752 71 71 MET CE C 16.438 0.3 1 753 71 71 MET N N 118.843 0.3 1 754 72 72 ALA H H 8.559 0.020 1 755 72 72 ALA HA H 4.242 0.020 1 756 72 72 ALA HB H 1.638 0.020 1 757 72 72 ALA C C 179.059 0.3 1 758 72 72 ALA CA C 55.126 0.3 1 759 72 72 ALA CB C 18.923 0.3 1 760 72 72 ALA N N 126.265 0.3 1 761 73 73 PHE H H 8.337 0.020 1 762 73 73 PHE HA H 4.063 0.020 1 763 73 73 PHE HB2 H 3.364 0.020 2 764 73 73 PHE HB3 H 3.459 0.020 2 765 73 73 PHE HD1 H 7.210 0.020 1 766 73 73 PHE HD2 H 7.210 0.020 1 767 73 73 PHE HE1 H 6.852 0.020 1 768 73 73 PHE HE2 H 6.852 0.020 1 769 73 73 PHE HZ H 7.109 0.020 1 770 73 73 PHE C C 177.258 0.3 1 771 73 73 PHE CA C 61.072 0.3 1 772 73 73 PHE CB C 39.305 0.3 1 773 73 73 PHE CD1 C 132.251 0.3 1 774 73 73 PHE CD2 C 132.071 0.3 1 775 73 73 PHE CE1 C 130.088 0.3 1 776 73 73 PHE CE2 C 130.088 0.3 1 777 73 73 PHE CZ C 129.481 0.3 1 778 73 73 PHE N N 118.887 0.3 1 779 74 74 ALA H H 8.540 0.020 1 780 74 74 ALA HA H 3.231 0.020 1 781 74 74 ALA HB H 1.529 0.020 1 782 74 74 ALA C C 179.374 0.3 1 783 74 74 ALA CA C 55.816 0.3 1 784 74 74 ALA CB C 18.881 0.3 1 785 74 74 ALA N N 122.360 0.3 1 786 75 75 SER H H 8.859 0.020 1 787 75 75 SER HA H 3.858 0.020 1 788 75 75 SER HB2 H 4.131 0.020 2 789 75 75 SER HB3 H 3.996 0.020 2 790 75 75 SER CA C 62.251 0.3 1 791 75 75 SER CB C 62.874 0.3 1 792 75 75 SER N N 112.265 0.3 1 793 76 76 SER H H 8.065 0.020 1 794 76 76 SER HA H 3.964 0.020 1 795 76 76 SER HB2 H 3.753 0.020 2 796 76 76 SER HB3 H 3.785 0.020 2 797 76 76 SER CA C 63.066 0.3 1 798 76 76 SER CB C 63.377 0.3 1 799 76 76 SER N N 118.859 0.3 1 800 77 77 MET H H 7.397 0.020 1 801 77 77 MET HA H 4.234 0.020 1 802 77 77 MET HB2 H 1.414 0.020 2 803 77 77 MET HB3 H 1.910 0.020 2 804 77 77 MET HG2 H 1.664 0.020 2 805 77 77 MET HG3 H 1.912 0.020 2 806 77 77 MET HE H 1.541 0.020 1 807 77 77 MET C C 178.354 0.3 1 808 77 77 MET CA C 57.167 0.3 1 809 77 77 MET CB C 32.728 0.3 1 810 77 77 MET CG C 32.052 0.3 1 811 77 77 MET CE C 18.701 0.3 1 812 77 77 MET N N 120.030 0.3 1 813 78 78 ALA H H 7.908 0.020 1 814 78 78 ALA HA H 3.903 0.020 1 815 78 78 ALA HB H 1.436 0.020 1 816 78 78 ALA C C 178.354 0.3 1 817 78 78 ALA CA C 55.140 0.3 1 818 78 78 ALA CB C 19.101 0.3 1 819 78 78 ALA N N 119.880 0.3 1 820 79 79 GLU H H 8.576 0.020 1 821 79 79 GLU HA H 3.939 0.020 1 822 79 79 GLU HB2 H 1.736 0.020 2 823 79 79 GLU HB3 H 1.860 0.020 2 824 79 79 GLU C C 178.894 0.3 1 825 79 79 GLU CA C 59.700 0.3 1 826 79 79 GLU CB C 29.647 0.3 1 827 79 79 GLU CG C 33.080 0.3 1 828 79 79 GLU N N 117.907 0.3 1 829 80 80 ILE H H 8.065 0.020 1 830 80 80 ILE HA H 3.602 0.020 1 831 80 80 ILE HB H 1.883 0.020 1 832 80 80 ILE HG12 H 1.121 0.020 2 833 80 80 ILE HG13 H 1.742 0.020 2 834 80 80 ILE HG2 H 0.916 0.020 1 835 80 80 ILE HD1 H 0.633 0.020 1 836 80 80 ILE C C 179.014 0.3 1 837 80 80 ILE CA C 65.131 0.3 1 838 80 80 ILE CB C 37.625 0.3 1 839 80 80 ILE CG1 C 29.448 0.3 1 840 80 80 ILE CG2 C 17.309 0.3 1 841 80 80 ILE CD1 C 13.262 0.3 1 842 80 80 ILE N N 121.918 0.3 1 843 81 81 ALA H H 8.169 0.020 1 844 81 81 ALA HA H 4.148 0.020 1 845 81 81 ALA HB H 1.569 0.020 1 846 81 81 ALA C C 177.258 0.3 1 847 81 81 ALA CA C 55.140 0.3 1 848 81 81 ALA CB C 19.155 0.3 1 849 81 81 ALA N N 120.266 0.3 1 850 82 82 ALA H H 8.019 0.020 1 851 82 82 ALA HA H 4.051 0.020 1 852 82 82 ALA HB H 1.561 0.020 1 853 82 82 ALA C C 177.693 0.3 1 854 82 82 ALA CA C 53.767 0.3 1 855 82 82 ALA CB C 20.999 0.3 1 856 82 82 ALA N N 114.813 0.3 1 857 83 83 SER H H 7.823 0.020 1 858 83 83 SER HA H 4.415 0.020 1 859 83 83 SER HB2 H 3.771 0.020 1 860 83 83 SER HB3 H 3.771 0.020 1 861 83 83 SER C C 174.856 0.3 1 862 83 83 SER CA C 59.772 0.3 1 863 83 83 SER CB C 64.952 0.3 1 864 83 83 SER N N 110.140 0.3 1 865 84 84 GLU H H 7.666 0.020 1 866 84 84 GLU HA H 4.501 0.020 1 867 84 84 GLU HB2 H 2.134 0.020 1 868 84 84 GLU HB3 H 2.134 0.020 1 869 84 84 GLU HG2 H 2.259 0.020 2 870 84 84 GLU HG3 H 2.649 0.020 2 871 84 84 GLU C C 176.597 0.3 1 872 84 84 GLU CA C 56.596 0.3 1 873 84 84 GLU CB C 28.537 0.3 1 874 84 84 GLU CG C 34.605 0.3 1 875 84 84 GLU N N 120.696 0.3 1 876 85 85 GLU H H 8.735 0.020 1 877 85 85 GLU HA H 4.262 0.020 1 878 85 85 GLU HB2 H 1.981 0.020 2 879 85 85 GLU HB3 H 2.062 0.020 2 880 85 85 GLU HG2 H 2.271 0.020 2 881 85 85 GLU HG3 H 2.305 0.020 2 882 85 85 GLU C C 177.258 0.3 1 883 85 85 GLU CA C 56.845 0.3 1 884 85 85 GLU CB C 30.803 0.3 1 885 85 85 GLU CG C 36.182 0.3 1 886 85 85 GLU N N 124.951 0.3 1 887 86 86 GLY H H 8.609 0.020 1 888 86 86 GLY HA2 H 3.789 0.020 2 889 86 86 GLY HA3 H 4.380 0.020 2 890 86 86 GLY C C 174.856 0.3 1 891 86 86 GLY CA C 44.390 0.3 1 892 86 86 GLY N N 110.356 0.3 1 893 87 87 GLY H H 7.931 0.020 1 894 87 87 GLY HA2 H 3.725 0.020 2 895 87 87 GLY HA3 H 4.101 0.020 2 896 87 87 GLY C C 174.436 0.3 1 897 87 87 GLY CA C 44.260 0.3 1 898 87 87 GLY N N 107.569 0.3 1 899 88 88 GLY H H 8.650 0.020 1 900 88 88 GLY HA2 H 3.591 0.020 2 901 88 88 GLY HA3 H 3.966 0.020 2 902 88 88 GLY C C 173.325 0.3 1 903 88 88 GLY CA C 45.166 0.3 1 904 88 88 GLY N N 109.889 0.3 1 905 89 89 SER H H 8.640 0.020 1 906 89 89 SER HA H 4.411 0.020 1 907 89 89 SER HB2 H 4.028 0.020 2 908 89 89 SER HB3 H 4.107 0.020 2 909 89 89 SER C C 175.066 0.3 1 910 89 89 SER CA C 57.363 0.3 1 911 89 89 SER CB C 62.483 0.3 1 912 89 89 SER N N 114.731 0.3 1 913 90 90 LEU H H 8.976 0.020 1 914 90 90 LEU HA H 3.975 0.020 1 915 90 90 LEU HB2 H 1.695 0.020 1 916 90 90 LEU HB3 H 1.695 0.020 1 917 90 90 LEU HG H 1.551 0.020 1 918 90 90 LEU HD1 H 0.864 0.020 2 919 90 90 LEU HD2 H 0.852 0.020 2 920 90 90 LEU C C 179.434 0.3 1 921 90 90 LEU CA C 58.343 0.3 1 922 90 90 LEU CB C 41.364 0.3 1 923 90 90 LEU CG C 27.161 0.3 1 924 90 90 LEU CD1 C 23.945 0.3 1 925 90 90 LEU CD2 C 25.442 0.3 1 926 90 90 LEU N N 123.210 0.3 1 927 91 91 SER H H 8.612 0.020 1 928 91 91 SER HA H 4.149 0.020 1 929 91 91 SER HB2 H 3.879 0.020 1 930 91 91 SER HB3 H 3.879 0.020 1 931 91 91 SER C C 177.325 0.3 1 932 91 91 SER CA C 61.794 0.3 1 933 91 91 SER CB C 62.276 0.3 1 934 91 91 SER N N 115.789 0.3 1 935 92 92 THR H H 7.871 0.020 1 936 92 92 THR HA H 3.919 0.020 1 937 92 92 THR HB H 4.101 0.020 1 938 92 92 THR HG2 H 1.052 0.020 1 939 92 92 THR C C 176.162 0.3 1 940 92 92 THR CA C 66.719 0.3 1 941 92 92 THR CB C 68.236 0.3 1 942 92 92 THR CG2 C 21.676 0.3 1 943 92 92 THR N N 122.677 0.3 1 944 93 93 LYS H H 8.263 0.020 1 945 93 93 LYS HA H 3.569 0.020 1 946 93 93 LYS HB2 H 1.503 0.020 2 947 93 93 LYS HB3 H 1.777 0.020 2 948 93 93 LYS HG2 H 0.110 0.020 2 949 93 93 LYS HG3 H 1.058 0.020 2 950 93 93 LYS HD2 H 1.361 0.020 2 951 93 93 LYS HD3 H 1.555 0.020 2 952 93 93 LYS HE2 H 2.872 0.020 2 953 93 93 LYS HE3 H 3.061 0.020 2 954 93 93 LYS CA C 60.652 0.3 1 955 93 93 LYS CB C 33.728 0.3 1 956 93 93 LYS CG C 25.842 0.3 1 957 93 93 LYS CD C 30.417 0.3 1 958 93 93 LYS CE C 42.560 0.3 1 959 93 93 LYS N N 119.820 0.3 1 960 94 94 THR H H 8.448 0.020 1 961 94 94 THR HA H 3.692 0.020 1 962 94 94 THR HB H 4.309 0.020 1 963 94 94 THR HG2 H 1.256 0.020 1 964 94 94 THR C C 177.033 0.3 1 965 94 94 THR CA C 68.122 0.3 1 966 94 94 THR CB C 68.342 0.3 1 967 94 94 THR CG2 C 21.927 0.3 1 968 94 94 THR N N 113.759 0.3 1 969 95 95 SER H H 8.173 0.020 1 970 95 95 SER HA H 4.262 0.020 1 971 95 95 SER HB2 H 4.028 0.020 2 972 95 95 SER HB3 H 4.093 0.020 2 973 95 95 SER C C 177.828 0.3 1 974 95 95 SER CA C 61.758 0.3 1 975 95 95 SER CB C 62.667 0.3 1 976 95 95 SER N N 117.547 0.3 1 977 96 96 SER H H 8.830 0.020 1 978 96 96 SER HA H 4.035 0.020 1 979 96 96 SER HB2 H 3.938 0.020 1 980 96 96 SER HB3 H 3.938 0.020 1 981 96 96 SER CA C 62.467 0.3 1 982 96 96 SER CB C 61.755 0.3 1 983 96 96 SER N N 121.366 0.3 1 984 97 97 ILE H H 8.380 0.020 1 985 97 97 ILE HA H 3.809 0.020 1 986 97 97 ILE HB H 2.147 0.020 1 987 97 97 ILE HG12 H 1.209 0.020 2 988 97 97 ILE HG13 H 2.042 0.020 2 989 97 97 ILE HG2 H 0.912 0.020 1 990 97 97 ILE HD1 H 0.781 0.020 1 991 97 97 ILE C C 177.693 0.3 1 992 97 97 ILE CA C 66.042 0.3 1 993 97 97 ILE CB C 37.536 0.3 1 994 97 97 ILE CG1 C 30.347 0.3 1 995 97 97 ILE CG2 C 17.011 0.3 1 996 97 97 ILE CD1 C 13.409 0.3 1 997 97 97 ILE N N 121.943 0.3 1 998 98 98 ALA H H 8.624 0.020 1 999 98 98 ALA HA H 4.040 0.020 1 1000 98 98 ALA HB H 1.536 0.020 1 1001 98 98 ALA C C 180.740 0.3 1 1002 98 98 ALA CA C 56.388 0.3 1 1003 98 98 ALA CB C 18.154 0.3 1 1004 98 98 ALA N N 122.507 0.3 1 1005 99 99 SER H H 8.667 0.020 1 1006 99 99 SER HA H 4.325 0.020 1 1007 99 99 SER HB2 H 4.030 0.020 2 1008 99 99 SER HB3 H 4.146 0.020 2 1009 99 99 SER C C 177.168 0.3 1 1010 99 99 SER CA C 61.867 0.3 1 1011 99 99 SER CB C 63.200 0.3 1 1012 99 99 SER N N 115.850 0.3 1 1013 100 100 ALA H H 8.744 0.020 1 1014 100 100 ALA HA H 4.142 0.020 1 1015 100 100 ALA HB H 1.290 0.020 1 1016 100 100 ALA CA C 55.388 0.3 1 1017 100 100 ALA CB C 18.627 0.3 1 1018 100 100 ALA N N 124.410 0.3 1 1019 101 101 MET H H 9.152 0.020 1 1020 101 101 MET HA H 4.368 0.020 1 1021 101 101 MET HB2 H 2.247 0.020 2 1022 101 101 MET HB3 H 2.723 0.020 2 1023 101 101 MET HG2 H 2.842 0.020 1 1024 101 101 MET HG3 H 2.842 0.020 1 1025 101 101 MET HE H 1.589 0.020 1 1026 101 101 MET CA C 59.163 0.3 1 1027 101 101 MET CB C 33.233 0.3 1 1028 101 101 MET CG C 34.447 0.3 1 1029 101 101 MET CE C 17.112 0.3 1 1030 101 101 MET N N 119.346 0.3 1 1031 102 102 SER H H 8.766 0.020 1 1032 102 102 SER HA H 4.382 0.020 1 1033 102 102 SER HB2 H 4.106 0.020 2 1034 102 102 SER HB3 H 4.270 0.020 2 1035 102 102 SER CA C 63.424 0.3 1 1036 102 102 SER CB C 62.639 0.3 1 1037 102 102 SER N N 117.124 0.3 1 1038 103 103 ASN H H 8.298 0.020 1 1039 103 103 ASN HA H 4.466 0.020 1 1040 103 103 ASN HB2 H 2.794 0.020 1 1041 103 103 ASN HB3 H 2.794 0.020 1 1042 103 103 ASN HD21 H 6.908 0.020 1 1043 103 103 ASN HD22 H 7.731 0.020 1 1044 103 103 ASN CA C 56.639 0.3 1 1045 103 103 ASN CB C 38.307 0.3 1 1046 103 103 ASN N N 118.601 0.3 1 1047 103 103 ASN ND2 N 113.765 0.3 1 1048 104 104 ALA H H 7.969 0.020 1 1049 104 104 ALA HA H 4.239 0.020 1 1050 104 104 ALA HB H 1.126 0.020 1 1051 104 104 ALA C C 181.701 0.3 1 1052 104 104 ALA CA C 55.272 0.3 1 1053 104 104 ALA CB C 18.174 0.3 1 1054 104 104 ALA N N 122.821 0.3 1 1055 105 105 PHE H H 8.647 0.020 1 1056 105 105 PHE HA H 4.208 0.020 1 1057 105 105 PHE HB2 H 3.415 0.020 2 1058 105 105 PHE HB3 H 3.647 0.020 2 1059 105 105 PHE HD1 H 7.574 0.020 1 1060 105 105 PHE HD2 H 7.574 0.020 1 1061 105 105 PHE HE1 H 7.170 0.020 1 1062 105 105 PHE HE2 H 7.170 0.020 1 1063 105 105 PHE HZ H 6.768 0.020 1 1064 105 105 PHE C C 179.224 0.3 1 1065 105 105 PHE CA C 64.122 0.3 1 1066 105 105 PHE CB C 39.567 0.3 1 1067 105 105 PHE CD1 C 132.825 0.3 1 1068 105 105 PHE CD2 C 133.005 0.3 1 1069 105 105 PHE CE1 C 131.996 0.3 1 1070 105 105 PHE CE2 C 131.996 0.3 1 1071 105 105 PHE CZ C 130.503 0.3 1 1072 105 105 PHE N N 119.585 0.3 1 1073 106 106 LEU H H 8.450 0.020 1 1074 106 106 LEU HA H 3.699 0.020 1 1075 106 106 LEU HB2 H 1.581 0.020 2 1076 106 106 LEU HB3 H 1.942 0.020 2 1077 106 106 LEU HG H 1.685 0.020 1 1078 106 106 LEU HD1 H 0.769 0.020 2 1079 106 106 LEU HD2 H 0.852 0.020 2 1080 106 106 LEU C C 179.074 0.3 1 1081 106 106 LEU CA C 59.055 0.3 1 1082 106 106 LEU CB C 41.462 0.3 1 1083 106 106 LEU CG C 26.751 0.3 1 1084 106 106 LEU CD1 C 23.235 0.3 1 1085 106 106 LEU CD2 C 24.833 0.3 1 1086 106 106 LEU N N 121.925 0.3 1 1087 107 107 GLN H H 8.444 0.020 1 1088 107 107 GLN HA H 4.102 0.020 1 1089 107 107 GLN HB2 H 1.984 0.020 2 1090 107 107 GLN HB3 H 2.195 0.020 2 1091 107 107 GLN HG2 H 2.454 0.020 1 1092 107 107 GLN HG3 H 2.454 0.020 1 1093 107 107 GLN HE21 H 6.828 0.020 1 1094 107 107 GLN HE22 H 7.314 0.020 1 1095 107 107 GLN C C 176.822 0.3 1 1096 107 107 GLN CA C 57.586 0.3 1 1097 107 107 GLN CB C 29.279 0.3 1 1098 107 107 GLN CG C 33.899 0.3 1 1099 107 107 GLN N N 115.214 0.3 1 1100 107 107 GLN NE2 N 111.880 0.3 1 1101 108 108 THR H H 7.631 0.020 1 1102 108 108 THR HA H 4.369 0.020 1 1103 108 108 THR HB H 4.072 0.020 1 1104 108 108 THR HG2 H 1.306 0.020 1 1105 108 108 THR C C 175.952 0.3 1 1106 108 108 THR CA C 63.658 0.3 1 1107 108 108 THR CB C 70.179 0.3 1 1108 108 108 THR CG2 C 22.481 0.3 1 1109 108 108 THR N N 109.014 0.3 1 1110 109 109 THR H H 8.623 0.020 1 1111 109 109 THR HA H 4.477 0.020 1 1112 109 109 THR HB H 4.274 0.020 1 1113 109 109 THR HG2 H 0.882 0.020 1 1114 109 109 THR C C 176.162 0.3 1 1115 109 109 THR CA C 61.728 0.3 1 1116 109 109 THR CB C 70.659 0.3 1 1117 109 109 THR CG2 C 21.993 0.3 1 1118 109 109 THR N N 110.844 0.3 1 1119 110 110 GLY H H 8.113 0.020 1 1120 110 110 GLY HA2 H 3.928 0.020 2 1121 110 110 GLY HA3 H 4.380 0.020 2 1122 110 110 GLY C C 172.889 0.3 1 1123 110 110 GLY CA C 45.543 0.3 1 1124 110 110 GLY N N 109.549 0.3 1 1125 111 111 VAL H H 7.724 0.020 1 1126 111 111 VAL HA H 4.256 0.020 1 1127 111 111 VAL HB H 1.768 0.020 1 1128 111 111 VAL HG1 H 0.686 0.020 2 1129 111 111 VAL HG2 H 0.719 0.020 2 1130 111 111 VAL C C 174.421 0.3 1 1131 111 111 VAL CA C 60.761 0.3 1 1132 111 111 VAL CB C 35.510 0.3 1 1133 111 111 VAL CG1 C 20.870 0.3 1 1134 111 111 VAL CG2 C 20.533 0.3 1 1135 111 111 VAL N N 118.903 0.3 1 1136 112 112 VAL H H 8.627 0.020 1 1137 112 112 VAL HA H 3.233 0.020 1 1138 112 112 VAL HB H 1.914 0.020 1 1139 112 112 VAL HG1 H 0.777 0.020 2 1140 112 112 VAL HG2 H 1.089 0.020 2 1141 112 112 VAL C C 174.646 0.3 1 1142 112 112 VAL CA C 63.735 0.3 1 1143 112 112 VAL CB C 32.806 0.3 1 1144 112 112 VAL CG1 C 22.091 0.3 1 1145 112 112 VAL CG2 C 22.163 0.3 1 1146 112 112 VAL N N 124.398 0.3 1 1147 113 113 ASN HA H 4.569 0.020 1 1148 113 113 ASN HB2 H 2.012 0.020 2 1149 113 113 ASN HB3 H 2.211 0.020 2 1150 113 113 ASN HD21 H 7.177 0.020 1 1151 113 113 ASN HD22 H 7.424 0.020 1 1152 113 113 ASN CA C 51.207 0.3 1 1153 113 113 ASN CB C 38.381 0.3 1 1154 113 113 ASN ND2 N 111.195 0.3 1 1155 114 114 GLN H H 8.731 0.020 1 1156 114 114 GLN HA H 3.940 0.020 1 1157 114 114 GLN HB2 H 2.055 0.020 2 1158 114 114 GLN HB3 H 2.145 0.020 2 1159 114 114 GLN HG2 H 2.340 0.020 2 1160 114 114 GLN HG3 H 2.392 0.020 2 1161 114 114 GLN HE21 H 6.764 0.020 1 1162 114 114 GLN HE22 H 7.382 0.020 1 1163 114 114 GLN C C 174.811 0.3 1 1164 114 114 GLN CA C 59.636 0.3 1 1165 114 114 GLN CB C 26.092 0.3 1 1166 114 114 GLN CG C 33.527 0.3 1 1167 114 114 GLN N N 125.364 0.3 1 1168 114 114 GLN NE2 N 111.592 0.3 1 1169 115 115 PRO HA H 4.268 0.020 1 1170 115 115 PRO HB2 H 1.878 0.020 2 1171 115 115 PRO HB3 H 2.397 0.020 2 1172 115 115 PRO HG2 H 1.959 0.020 2 1173 115 115 PRO HG3 H 2.164 0.020 2 1174 115 115 PRO HD2 H 3.709 0.020 2 1175 115 115 PRO HD3 H 3.890 0.020 2 1176 115 115 PRO CA C 66.661 0.3 1 1177 115 115 PRO CB C 31.197 0.3 1 1178 115 115 PRO CG C 28.805 0.3 1 1179 115 115 PRO CD C 50.576 0.3 1 1180 116 116 PHE H H 7.712 0.020 1 1181 116 116 PHE HA H 4.261 0.020 1 1182 116 116 PHE HB2 H 3.158 0.020 1 1183 116 116 PHE HB3 H 3.158 0.020 1 1184 116 116 PHE HD1 H 7.355 0.020 1 1185 116 116 PHE HD2 H 7.355 0.020 1 1186 116 116 PHE HE1 H 7.354 0.020 1 1187 116 116 PHE HE2 H 7.354 0.020 1 1188 116 116 PHE HZ H 7.154 0.020 1 1189 116 116 PHE C C 176.597 0.3 1 1190 116 116 PHE CA C 61.290 0.3 1 1191 116 116 PHE CB C 39.580 0.3 1 1192 116 116 PHE CD1 C 132.155 0.3 1 1193 116 116 PHE CD2 C 131.975 0.3 1 1194 116 116 PHE CE1 C 131.384 0.3 1 1195 116 116 PHE CE2 C 131.384 0.3 1 1196 116 116 PHE CZ C 128.290 0.3 1 1197 116 116 PHE N N 118.102 0.3 1 1198 117 117 ILE H H 7.747 0.020 1 1199 117 117 ILE HA H 3.654 0.020 1 1200 117 117 ILE HB H 2.191 0.020 1 1201 117 117 ILE HG12 H 1.538 0.020 2 1202 117 117 ILE HG13 H 1.913 0.020 2 1203 117 117 ILE HG2 H 1.024 0.020 1 1204 117 117 ILE HD1 H 1.047 0.020 1 1205 117 117 ILE C C 178.789 0.3 1 1206 117 117 ILE CA C 64.640 0.3 1 1207 117 117 ILE CB C 36.514 0.3 1 1208 117 117 ILE CG1 C 28.757 0.3 1 1209 117 117 ILE CG2 C 17.712 0.3 1 1210 117 117 ILE CD1 C 12.815 0.3 1 1211 117 117 ILE N N 118.950 0.3 1 1212 118 118 ASN H H 8.847 0.020 1 1213 118 118 ASN HA H 4.367 0.020 1 1214 118 118 ASN HB2 H 2.834 0.020 2 1215 118 118 ASN HB3 H 2.942 0.020 2 1216 118 118 ASN HD21 H 7.005 0.020 1 1217 118 118 ASN HD22 H 7.718 0.020 1 1218 118 118 ASN C C 177.033 0.3 1 1219 118 118 ASN CA C 55.781 0.3 1 1220 118 118 ASN CB C 37.485 0.3 1 1221 118 118 ASN N N 119.204 0.3 1 1222 118 118 ASN ND2 N 111.499 0.3 1 1223 119 119 GLU H H 8.081 0.020 1 1224 119 119 GLU HA H 3.965 0.020 1 1225 119 119 GLU HB2 H 1.955 0.020 2 1226 119 119 GLU HB3 H 2.205 0.020 2 1227 119 119 GLU HG2 H 2.176 0.020 2 1228 119 119 GLU HG3 H 2.441 0.020 2 1229 119 119 GLU C C 178.564 0.3 1 1230 119 119 GLU CA C 59.114 0.3 1 1231 119 119 GLU CB C 28.518 0.3 1 1232 119 119 GLU CG C 33.423 0.3 1 1233 119 119 GLU N N 120.684 0.3 1 1234 120 120 ILE H H 7.948 0.020 1 1235 120 120 ILE HA H 3.572 0.020 1 1236 120 120 ILE HB H 2.047 0.020 1 1237 120 120 ILE HG12 H 1.011 0.020 2 1238 120 120 ILE HG13 H 1.396 0.020 2 1239 120 120 ILE HG2 H 0.774 0.020 1 1240 120 120 ILE HD1 H 0.372 0.020 1 1241 120 120 ILE C C 178.279 0.3 1 1242 120 120 ILE CA C 63.098 0.3 1 1243 120 120 ILE CB C 35.252 0.3 1 1244 120 120 ILE CG1 C 28.293 0.3 1 1245 120 120 ILE CG2 C 18.183 0.3 1 1246 120 120 ILE CD1 C 11.249 0.3 1 1247 120 120 ILE N N 118.037 0.3 1 1248 121 121 THR H H 8.345 0.020 1 1249 121 121 THR HA H 3.804 0.020 1 1250 121 121 THR HB H 4.249 0.020 1 1251 121 121 THR HG2 H 1.224 0.020 1 1252 121 121 THR C C 177.258 0.3 1 1253 121 121 THR CA C 66.771 0.3 1 1254 121 121 THR CB C 68.293 0.3 1 1255 121 121 THR CG2 C 21.888 0.3 1 1256 121 121 THR N N 113.671 0.3 1 1257 122 122 GLN H H 7.589 0.020 1 1258 122 122 GLN HA H 3.999 0.020 1 1259 122 122 GLN HB2 H 1.978 0.020 2 1260 122 122 GLN HB3 H 2.185 0.020 2 1261 122 122 GLN HG2 H 2.303 0.020 2 1262 122 122 GLN HG3 H 2.402 0.020 2 1263 122 122 GLN HE21 H 6.782 0.020 1 1264 122 122 GLN HE22 H 7.083 0.020 1 1265 122 122 GLN C C 179.014 0.3 1 1266 122 122 GLN CA C 58.766 0.3 1 1267 122 122 GLN CB C 28.432 0.3 1 1268 122 122 GLN CG C 34.354 0.3 1 1269 122 122 GLN N N 121.849 0.3 1 1270 122 122 GLN NE2 N 110.972 0.3 1 1271 123 123 LEU H H 8.081 0.020 1 1272 123 123 LEU HA H 3.418 0.020 1 1273 123 123 LEU HB2 H 0.684 0.020 2 1274 123 123 LEU HB3 H 1.777 0.020 2 1275 123 123 LEU HG H 1.681 0.020 1 1276 123 123 LEU HD1 H 0.562 0.020 2 1277 123 123 LEU HD2 H 0.729 0.020 2 1278 123 123 LEU C C 178.354 0.3 1 1279 123 123 LEU CA C 57.816 0.3 1 1280 123 123 LEU CB C 40.851 0.3 1 1281 123 123 LEU CG C 26.212 0.3 1 1282 123 123 LEU CD1 C 23.832 0.3 1 1283 123 123 LEU CD2 C 25.685 0.3 1 1284 123 123 LEU N N 120.855 0.3 1 1285 124 124 VAL H H 7.574 0.020 1 1286 124 124 VAL HA H 3.350 0.020 1 1287 124 124 VAL HB H 2.114 0.020 1 1288 124 124 VAL HG1 H 0.913 0.020 2 1289 124 124 VAL HG2 H 1.109 0.020 2 1290 124 124 VAL C C 177.453 0.3 1 1291 124 124 VAL CA C 67.473 0.3 1 1292 124 124 VAL CB C 31.606 0.3 1 1293 124 124 VAL CG1 C 22.184 0.3 1 1294 124 124 VAL CG2 C 22.126 0.3 1 1295 124 124 VAL N N 115.864 0.3 1 1296 125 125 SER H H 6.950 0.020 1 1297 125 125 SER HA H 4.054 0.020 1 1298 125 125 SER HB2 H 3.846 0.020 2 1299 125 125 SER HB3 H 3.900 0.020 2 1300 125 125 SER C C 175.937 0.3 1 1301 125 125 SER CA C 61.763 0.3 1 1302 125 125 SER CB C 62.864 0.3 1 1303 125 125 SER N N 110.334 0.3 1 1304 126 126 MET H H 8.113 0.020 1 1305 126 126 MET HA H 3.951 0.020 1 1306 126 126 MET HB2 H 1.893 0.020 1 1307 126 126 MET HB3 H 1.893 0.020 1 1308 126 126 MET HG2 H 2.314 0.020 2 1309 126 126 MET HG3 H 2.482 0.020 2 1310 126 126 MET HE H 1.784 0.020 1 1311 126 126 MET C C 179.254 0.3 1 1312 126 126 MET CA C 59.246 0.3 1 1313 126 126 MET CB C 33.265 0.3 1 1314 126 126 MET CG C 31.950 0.3 1 1315 126 126 MET CE C 17.539 0.3 1 1316 126 126 MET N N 121.750 0.3 1 1317 127 127 PHE H H 8.791 0.020 1 1318 127 127 PHE HA H 4.643 0.020 1 1319 127 127 PHE HB2 H 2.967 0.020 2 1320 127 127 PHE HB3 H 3.186 0.020 2 1321 127 127 PHE HD1 H 6.807 0.020 1 1322 127 127 PHE HD2 H 6.807 0.020 1 1323 127 127 PHE HE1 H 7.266 0.020 1 1324 127 127 PHE HE2 H 7.266 0.020 1 1325 127 127 PHE HZ H 7.097 0.020 1 1326 127 127 PHE C C 178.128 0.3 1 1327 127 127 PHE CA C 56.759 0.3 1 1328 127 127 PHE CB C 37.061 0.3 1 1329 127 127 PHE CD1 C 129.944 0.3 1 1330 127 127 PHE CD2 C 129.764 0.3 1 1331 127 127 PHE CE1 C 130.986 0.3 1 1332 127 127 PHE CE2 C 130.986 0.3 1 1333 127 127 PHE CZ C 129.154 0.3 1 1334 127 127 PHE N N 118.909 0.3 1 1335 128 128 ALA H H 8.235 0.020 1 1336 128 128 ALA HA H 4.176 0.020 1 1337 128 128 ALA HB H 1.587 0.020 1 1338 128 128 ALA C C 178.789 0.3 1 1339 128 128 ALA CA C 54.665 0.3 1 1340 128 128 ALA CB C 19.165 0.3 1 1341 128 128 ALA N N 122.620 0.3 1 1342 129 129 GLN H H 7.715 0.020 1 1343 129 129 GLN HA H 4.225 0.020 1 1344 129 129 GLN HB2 H 2.108 0.020 2 1345 129 129 GLN HB3 H 2.193 0.020 2 1346 129 129 GLN HG2 H 2.422 0.020 2 1347 129 129 GLN HG3 H 2.515 0.020 2 1348 129 129 GLN HE21 H 6.799 0.020 1 1349 129 129 GLN HE22 H 7.366 0.020 1 1350 129 129 GLN C C 177.258 0.3 1 1351 129 129 GLN CA C 57.018 0.3 1 1352 129 129 GLN CB C 29.125 0.3 1 1353 129 129 GLN CG C 34.151 0.3 1 1354 129 129 GLN N N 116.507 0.3 1 1355 129 129 GLN NE2 N 111.825 0.3 1 1356 130 130 ALA H H 7.775 0.020 1 1357 130 130 ALA HA H 4.220 0.020 1 1358 130 130 ALA HB H 1.457 0.020 1 1359 130 130 ALA C C 178.564 0.3 1 1360 130 130 ALA CA C 53.806 0.3 1 1361 130 130 ALA CB C 18.960 0.3 1 1362 130 130 ALA N N 122.020 0.3 1 1363 131 131 GLY H H 8.110 0.020 1 1364 131 131 GLY HA2 H 3.928 0.020 2 1365 131 131 GLY HA3 H 3.997 0.020 2 1366 131 131 GLY C C 173.970 0.3 1 1367 131 131 GLY CA C 46.113 0.3 1 1368 131 131 GLY N N 106.006 0.3 1 1369 132 132 MET H H 7.945 0.020 1 1370 132 132 MET HA H 4.401 0.020 1 1371 132 132 MET HB2 H 2.026 0.020 1 1372 132 132 MET HB3 H 2.026 0.020 1 1373 132 132 MET HG2 H 2.473 0.020 2 1374 132 132 MET HG3 H 2.582 0.020 2 1375 132 132 MET HE H 1.892 0.020 1 1376 132 132 MET C C 175.952 0.3 1 1377 132 132 MET CA C 56.375 0.3 1 1378 132 132 MET CB C 32.939 0.3 1 1379 132 132 MET CG C 32.188 0.3 1 1380 132 132 MET CE C 16.967 0.3 1 1381 132 132 MET N N 118.637 0.3 1 1382 133 133 ASN H H 8.283 0.020 1 1383 133 133 ASN HA H 4.771 0.020 1 1384 133 133 ASN HB2 H 2.730 0.020 2 1385 133 133 ASN HB3 H 2.858 0.020 2 1386 133 133 ASN HD21 H 6.963 0.020 1 1387 133 133 ASN HD22 H 7.590 0.020 1 1388 133 133 ASN C C 174.646 0.3 1 1389 133 133 ASN CA C 53.488 0.3 1 1390 133 133 ASN CB C 39.376 0.3 1 1391 133 133 ASN N N 117.955 0.3 1 1392 133 133 ASN ND2 N 113.112 0.3 1 1393 134 134 ASP H H 8.192 0.020 1 1394 134 134 ASP HA H 4.619 0.020 1 1395 134 134 ASP HB2 H 2.625 0.020 2 1396 134 134 ASP HB3 H 2.726 0.020 2 1397 134 134 ASP C C 176.162 0.3 1 1398 134 134 ASP CA C 54.401 0.3 1 1399 134 134 ASP CB C 41.173 0.3 1 1400 134 134 ASP N N 120.891 0.3 1 1401 135 135 VAL H H 8.056 0.020 1 1402 135 135 VAL HA H 4.180 0.020 1 1403 135 135 VAL HB H 2.122 0.020 1 1404 135 135 VAL HG1 H 0.904 0.020 2 1405 135 135 VAL HG2 H 0.913 0.020 2 1406 135 135 VAL C C 176.162 0.3 1 1407 135 135 VAL CA C 62.146 0.3 1 1408 135 135 VAL CB C 32.730 0.3 1 1409 135 135 VAL CG1 C 20.233 0.3 1 1410 135 135 VAL CG2 C 21.405 0.3 1 1411 135 135 VAL N N 119.737 0.3 1 1412 136 136 SER H H 8.355 0.020 1 1413 136 136 SER HA H 4.427 0.020 1 1414 136 136 SER HB2 H 3.837 0.020 1 1415 136 136 SER HB3 H 3.837 0.020 1 1416 136 136 SER C C 173.325 0.3 1 1417 136 136 SER CA C 58.351 0.3 1 1418 136 136 SER CB C 64.031 0.3 1 1419 136 136 SER N N 119.689 0.3 1 1420 137 137 ALA H H 7.922 0.020 1 1421 137 137 ALA HA H 4.114 0.020 1 1422 137 137 ALA HB H 1.316 0.020 1 1423 137 137 ALA C C 182.512 0.3 1 1424 137 137 ALA CA C 53.951 0.3 1 1425 137 137 ALA CB C 20.303 0.3 1 1426 137 137 ALA N N 131.539 0.3 1 stop_ save_