data_18262 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of major ampullate spidroin 1 N-terminal domain at pH 7.2 ; _BMRB_accession_number 18262 _BMRB_flat_file_name bmr18262.str _Entry_type original _Submission_date 2012-02-14 _Accession_date 2012-02-14 _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 Jaudzems Kristaps . . 2 Nordling Kerstin . . 3 Landreh Michael . . 4 Rising Anna . . 5 Askarieh Gelareh . . 6 Knight Stefan . . 7 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" 712 "13C chemical shifts" 418 "15N chemical shifts" 142 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-12 update BMRB 'update entry citation' 2012-06-26 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18261 'ampullate spidroin 1 N-terminal domain' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'pH-dependent dimerization of spider silk N-terminal domain requires relocation of a wedged tryptophan side chain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22706024 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jaudzems Kristaps . . 2 Askarieh Glareh . . 3 Landreh Michael . . 4 Nordling Kerstin . . 5 Hedhammar My . . 6 Jornvall Hans . . 7 Rising Anna . . 8 Knight Stefan D. . 9 Johansson Jan . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 422 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 477 _Page_last 487 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Major_ampullate_spidroin_1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Major_ampullate_spidroin_1 $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_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 GLY 4 4 ASN 5 5 SER 6 6 HIS 7 7 THR 8 8 THR 9 9 PRO 10 10 TRP 11 11 THR 12 12 ASN 13 13 PRO 14 14 GLY 15 15 LEU 16 16 ALA 17 17 GLU 18 18 ASN 19 19 PHE 20 20 MET 21 21 ASN 22 22 SER 23 23 PHE 24 24 MET 25 25 GLN 26 26 GLY 27 27 LEU 28 28 SER 29 29 SER 30 30 MET 31 31 PRO 32 32 GLY 33 33 PHE 34 34 THR 35 35 ALA 36 36 SER 37 37 GLN 38 38 LEU 39 39 ASP 40 40 ASP 41 41 MET 42 42 SER 43 43 THR 44 44 ILE 45 45 ALA 46 46 GLN 47 47 SER 48 48 MET 49 49 VAL 50 50 GLN 51 51 SER 52 52 ILE 53 53 GLN 54 54 SER 55 55 LEU 56 56 ALA 57 57 ALA 58 58 GLN 59 59 GLY 60 60 ARG 61 61 THR 62 62 SER 63 63 PRO 64 64 ASN 65 65 LYS 66 66 LEU 67 67 GLN 68 68 ALA 69 69 LEU 70 70 ASN 71 71 MET 72 72 ALA 73 73 PHE 74 74 ALA 75 75 SER 76 76 SER 77 77 MET 78 78 ALA 79 79 GLU 80 80 ILE 81 81 ALA 82 82 ALA 83 83 SER 84 84 GLU 85 85 GLU 86 86 GLY 87 87 GLY 88 88 GLY 89 89 SER 90 90 LEU 91 91 SER 92 92 THR 93 93 LYS 94 94 THR 95 95 SER 96 96 SER 97 97 ILE 98 98 ALA 99 99 SER 100 100 ALA 101 101 MET 102 102 SER 103 103 ASN 104 104 ALA 105 105 PHE 106 106 LEU 107 107 GLN 108 108 THR 109 109 THR 110 110 GLY 111 111 VAL 112 112 VAL 113 113 ASN 114 114 GLN 115 115 PRO 116 116 PHE 117 117 ILE 118 118 ASN 119 119 GLU 120 120 ILE 121 121 THR 122 122 GLN 123 123 LEU 124 124 VAL 125 125 SER 126 126 MET 127 127 PHE 128 128 ALA 129 129 GLN 130 130 ALA 131 131 GLY 132 132 MET 133 133 ASN 134 134 ASP 135 135 VAL 136 136 SER 137 137 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 18480 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 Spiders 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 1.9 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' 'sodium azide' 0.03 % 'natural abundance' D2O 5 % '[U-100% 2H]' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_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_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.1b loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 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' 'structure solution' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.9.0 loop_ _Vendor _Address _Electronic_address 'R. Keller' . . 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 600 _Details 'HCN triple resonance RT probe' 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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.35 0.02 M pH 7.2 0.1 pH pressure 1 . atm temperature 298 0.2 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 4.77 internal indirect . . . 0.251449530 water H 1 protons ppm 4.77 internal direct . . . 1.0 water N 15 protons ppm 4.77 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 '3D CBCA(CO)NH' '3D HNCA' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 Major_ampullate_spidroin_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 CA C 45.270 0.3 1 2 4 4 ASN H H 7.979 0.020 1 3 4 4 ASN CA C 54.827 0.3 1 4 4 4 ASN N N 124.122 0.3 1 5 6 6 HIS HA H 4.692 0.020 1 6 6 6 HIS HB2 H 2.989 0.020 2 7 6 6 HIS HB3 H 3.101 0.020 2 8 6 6 HIS HD2 H 6.944 0.020 1 9 6 6 HIS HE1 H 7.768 0.020 1 10 6 6 HIS CA C 56.068 0.3 1 11 6 6 HIS CB C 31.102 0.3 1 12 6 6 HIS CD2 C 119.933 0.3 1 13 6 6 HIS CE1 C 138.475 0.3 1 14 7 7 THR H H 8.132 0.020 1 15 7 7 THR HA H 4.312 0.020 1 16 7 7 THR HB H 4.147 0.020 1 17 7 7 THR HG2 H 1.120 0.020 1 18 7 7 THR CA C 62.316 0.3 1 19 7 7 THR CB C 69.849 0.3 1 20 7 7 THR CG2 C 21.875 0.3 1 21 7 7 THR N N 115.462 0.3 1 22 8 8 THR H H 7.981 0.020 1 23 8 8 THR HA H 4.164 0.020 1 24 8 8 THR HB H 3.643 0.020 1 25 8 8 THR HG2 H 1.143 0.020 1 26 8 8 THR CA C 58.419 0.3 1 27 8 8 THR CB C 69.385 0.3 1 28 8 8 THR CG2 C 21.990 0.3 1 29 8 8 THR N N 115.752 0.3 1 30 9 9 PRO HA H 3.952 0.020 1 31 9 9 PRO HB2 H 0.625 0.020 2 32 9 9 PRO HB3 H 0.824 0.020 2 33 9 9 PRO HG2 H -0.801 0.020 2 34 9 9 PRO HG3 H -0.389 0.020 2 35 9 9 PRO HD2 H 1.771 0.020 2 36 9 9 PRO HD3 H 2.077 0.020 2 37 9 9 PRO CA C 63.035 0.3 1 38 9 9 PRO CB C 30.659 0.3 1 39 9 9 PRO CG C 25.423 0.3 1 40 9 9 PRO CD C 49.322 0.3 1 41 10 10 TRP H H 6.710 0.020 1 42 10 10 TRP HA H 4.896 0.020 1 43 10 10 TRP HB2 H 2.952 0.020 2 44 10 10 TRP HB3 H 3.394 0.020 2 45 10 10 TRP HD1 H 7.133 0.020 1 46 10 10 TRP HE1 H 10.988 0.020 1 47 10 10 TRP HE3 H 7.032 0.020 1 48 10 10 TRP HZ2 H 7.088 0.020 1 49 10 10 TRP HZ3 H 6.616 0.020 1 50 10 10 TRP HH2 H 6.465 0.020 1 51 10 10 TRP CA C 54.469 0.3 1 52 10 10 TRP CB C 31.246 0.3 1 53 10 10 TRP CD1 C 128.312 0.3 1 54 10 10 TRP CE3 C 121.472 0.3 1 55 10 10 TRP CZ2 C 114.102 0.3 1 56 10 10 TRP CZ3 C 120.068 0.3 1 57 10 10 TRP CH2 C 123.508 0.3 1 58 10 10 TRP N N 111.703 0.3 1 59 10 10 TRP NE1 N 130.693 0.3 1 60 11 11 THR H H 7.197 0.020 1 61 11 11 THR HA H 3.893 0.020 1 62 11 11 THR HB H 4.299 0.020 1 63 11 11 THR HG2 H 1.249 0.020 1 64 11 11 THR CA C 64.050 0.3 1 65 11 11 THR CB C 69.312 0.3 1 66 11 11 THR CG2 C 22.307 0.3 1 67 11 11 THR N N 106.459 0.3 1 68 12 12 ASN H H 7.285 0.020 1 69 12 12 ASN HA H 5.108 0.020 1 70 12 12 ASN HB2 H 2.857 0.020 1 71 12 12 ASN HB3 H 2.857 0.020 1 72 12 12 ASN CA C 51.325 0.3 1 73 12 12 ASN CB C 40.629 0.3 1 74 12 12 ASN N N 116.465 0.3 1 75 13 13 PRO HA H 4.199 0.020 1 76 13 13 PRO HB2 H 2.147 0.020 1 77 13 13 PRO HB3 H 2.147 0.020 1 78 13 13 PRO HG2 H 1.917 0.020 2 79 13 13 PRO HG3 H 2.234 0.020 2 80 13 13 PRO HD2 H 3.800 0.020 2 81 13 13 PRO HD3 H 3.940 0.020 2 82 13 13 PRO CA C 65.511 0.3 1 83 13 13 PRO CB C 32.552 0.3 1 84 13 13 PRO CG C 27.918 0.3 1 85 13 13 PRO CD C 50.762 0.3 1 86 14 14 GLY H H 8.364 0.020 1 87 14 14 GLY HA2 H 3.901 0.020 2 88 14 14 GLY HA3 H 3.976 0.020 2 89 14 14 GLY CA C 47.154 0.3 1 90 14 14 GLY N N 109.155 0.3 1 91 15 15 LEU H H 7.910 0.020 1 92 15 15 LEU HA H 4.337 0.020 1 93 15 15 LEU HB2 H 1.607 0.020 2 94 15 15 LEU HB3 H 1.783 0.020 2 95 15 15 LEU HG H 1.624 0.020 1 96 15 15 LEU HD1 H 0.827 0.020 2 97 15 15 LEU HD2 H 0.985 0.020 2 98 15 15 LEU CA C 57.547 0.3 1 99 15 15 LEU CB C 41.670 0.3 1 100 15 15 LEU CG C 27.469 0.3 1 101 15 15 LEU CD1 C 25.769 0.3 1 102 15 15 LEU CD2 C 23.596 0.3 1 103 15 15 LEU N N 124.654 0.3 1 104 16 16 ALA H H 8.440 0.020 1 105 16 16 ALA HA H 4.004 0.020 1 106 16 16 ALA HB H 1.695 0.020 1 107 16 16 ALA CA C 56.430 0.3 1 108 16 16 ALA CB C 19.453 0.3 1 109 16 16 ALA N N 121.271 0.3 1 110 17 17 GLU H H 7.971 0.020 1 111 17 17 GLU HA H 3.961 0.020 1 112 17 17 GLU HB2 H 2.074 0.020 2 113 17 17 GLU HB3 H 2.194 0.020 2 114 17 17 GLU HG3 H 2.248 0.020 1 115 17 17 GLU CA C 59.613 0.3 1 116 17 17 GLU CB C 30.002 0.3 1 117 17 17 GLU CG C 36.036 0.3 1 118 17 17 GLU N N 117.125 0.3 1 119 18 18 ASN H H 8.071 0.020 1 120 18 18 ASN HA H 4.543 0.020 1 121 18 18 ASN HB2 H 2.889 0.020 2 122 18 18 ASN HB3 H 2.958 0.020 2 123 18 18 ASN HD21 H 7.661 0.020 1 124 18 18 ASN HD22 H 6.955 0.020 1 125 18 18 ASN CA C 56.296 0.3 1 126 18 18 ASN CB C 38.322 0.3 1 127 18 18 ASN N N 118.526 0.3 1 128 18 18 ASN ND2 N 112.370 0.3 1 129 19 19 PHE H H 9.658 0.020 1 130 19 19 PHE HA H 3.875 0.020 1 131 19 19 PHE HB2 H 2.899 0.020 2 132 19 19 PHE HB3 H 3.156 0.020 2 133 19 19 PHE HD1 H 6.630 0.020 1 134 19 19 PHE HD2 H 6.630 0.020 1 135 19 19 PHE HE1 H 6.033 0.020 1 136 19 19 PHE HE2 H 6.033 0.020 1 137 19 19 PHE HZ H 6.511 0.020 1 138 19 19 PHE CA C 62.300 0.3 1 139 19 19 PHE CB C 39.499 0.3 1 140 19 19 PHE CD1 C 131.369 0.3 1 141 19 19 PHE CD2 C 131.369 0.3 1 142 19 19 PHE CE1 C 130.579 0.3 1 143 19 19 PHE CE2 C 130.579 0.3 1 144 19 19 PHE CZ C 128.274 0.3 1 145 19 19 PHE N N 122.197 0.3 1 146 20 20 MET H H 8.874 0.020 1 147 20 20 MET HA H 4.432 0.020 1 148 20 20 MET HB2 H 2.130 0.020 2 149 20 20 MET HB3 H 2.373 0.020 2 150 20 20 MET HG2 H 2.745 0.020 2 151 20 20 MET HG3 H 2.887 0.020 2 152 20 20 MET HE H 1.766 0.020 1 153 20 20 MET CA C 57.732 0.3 1 154 20 20 MET CB C 31.999 0.3 1 155 20 20 MET CG C 33.806 0.3 1 156 20 20 MET CE C 18.838 0.3 1 157 20 20 MET N N 118.488 0.3 1 158 21 21 ASN H H 8.468 0.020 1 159 21 21 ASN HA H 4.539 0.020 1 160 21 21 ASN HB2 H 2.829 0.020 2 161 21 21 ASN HB3 H 2.963 0.020 2 162 21 21 ASN HD21 H 7.747 0.020 1 163 21 21 ASN HD22 H 7.172 0.020 1 164 21 21 ASN CA C 56.268 0.3 1 165 21 21 ASN CB C 37.986 0.3 1 166 21 21 ASN N N 118.434 0.3 1 167 21 21 ASN ND2 N 112.611 0.3 1 168 22 22 SER H H 7.936 0.020 1 169 22 22 SER HA H 4.193 0.020 1 170 22 22 SER HB2 H 3.723 0.020 2 171 22 22 SER HB3 H 3.889 0.020 2 172 22 22 SER CA C 62.195 0.3 1 173 22 22 SER CB C 62.997 0.3 1 174 22 22 SER N N 116.181 0.3 1 175 23 23 PHE H H 9.054 0.020 1 176 23 23 PHE HA H 4.014 0.020 1 177 23 23 PHE HB2 H 2.506 0.020 2 178 23 23 PHE HB3 H 3.189 0.020 2 179 23 23 PHE HD1 H 7.002 0.020 1 180 23 23 PHE HD2 H 7.002 0.020 1 181 23 23 PHE HE1 H 7.491 0.020 1 182 23 23 PHE HE2 H 7.491 0.020 1 183 23 23 PHE HZ H 7.213 0.020 1 184 23 23 PHE CA C 60.463 0.3 1 185 23 23 PHE CB C 38.969 0.3 1 186 23 23 PHE CD1 C 131.911 0.3 1 187 23 23 PHE CD2 C 131.911 0.3 1 188 23 23 PHE CE1 C 131.283 0.3 1 189 23 23 PHE CE2 C 131.283 0.3 1 190 23 23 PHE CZ C 129.767 0.3 1 191 23 23 PHE N N 125.045 0.3 1 192 24 24 MET H H 8.314 0.020 1 193 24 24 MET HA H 4.029 0.020 1 194 24 24 MET HB2 H 1.957 0.020 2 195 24 24 MET HB3 H 2.182 0.020 2 196 24 24 MET HG2 H 2.516 0.020 2 197 24 24 MET HG3 H 2.855 0.020 2 198 24 24 MET HE H 1.591 0.020 1 199 24 24 MET CA C 56.117 0.3 1 200 24 24 MET CB C 30.378 0.3 1 201 24 24 MET CG C 31.541 0.3 1 202 24 24 MET CE C 16.685 0.3 1 203 24 24 MET N N 117.336 0.3 1 204 25 25 GLN H H 8.044 0.020 1 205 25 25 GLN HA H 3.982 0.020 1 206 25 25 GLN HB2 H 2.131 0.020 1 207 25 25 GLN HB3 H 2.131 0.020 1 208 25 25 GLN HG2 H 2.355 0.020 2 209 25 25 GLN HG3 H 2.470 0.020 2 210 25 25 GLN CA C 59.206 0.3 1 211 25 25 GLN CB C 28.304 0.3 1 212 25 25 GLN CG C 33.965 0.3 1 213 25 25 GLN N N 120.286 0.3 1 214 26 26 GLY H H 8.101 0.020 1 215 26 26 GLY HA2 H 3.850 0.020 2 216 26 26 GLY HA3 H 4.094 0.020 2 217 26 26 GLY CA C 47.018 0.3 1 218 26 26 GLY N N 107.817 0.3 1 219 27 27 LEU H H 8.391 0.020 1 220 27 27 LEU HA H 3.786 0.020 1 221 27 27 LEU HB2 H 0.950 0.020 2 222 27 27 LEU HB3 H 1.166 0.020 2 223 27 27 LEU HG H 1.086 0.020 1 224 27 27 LEU HD1 H 0.215 0.020 2 225 27 27 LEU HD2 H 0.428 0.020 2 226 27 27 LEU CA C 57.394 0.3 1 227 27 27 LEU CB C 42.108 0.3 1 228 27 27 LEU CG C 26.047 0.3 1 229 27 27 LEU CD1 C 25.315 0.3 1 230 27 27 LEU CD2 C 24.873 0.3 1 231 27 27 LEU N N 122.926 0.3 1 232 28 28 SER H H 7.519 0.020 1 233 28 28 SER HA H 4.150 0.020 1 234 28 28 SER HB2 H 3.943 0.020 2 235 28 28 SER HB3 H 3.983 0.020 2 236 28 28 SER CA C 61.223 0.3 1 237 28 28 SER CB C 63.390 0.3 1 238 28 28 SER N N 109.497 0.3 1 239 29 29 SER H H 7.451 0.020 1 240 29 29 SER HA H 4.739 0.020 1 241 29 29 SER HB2 H 3.949 0.020 2 242 29 29 SER HB3 H 4.043 0.020 2 243 29 29 SER CA C 58.035 0.3 1 244 29 29 SER CB C 64.626 0.3 1 245 29 29 SER N N 114.590 0.3 1 246 30 30 MET H H 7.659 0.020 1 247 30 30 MET HA H 4.946 0.020 1 248 30 30 MET HB2 H 2.208 0.020 2 249 30 30 MET HB3 H 2.410 0.020 2 250 30 30 MET HG2 H 2.796 0.020 2 251 30 30 MET HG3 H 2.867 0.020 2 252 30 30 MET HE H 2.052 0.020 1 253 30 30 MET CA C 53.633 0.3 1 254 30 30 MET CB C 32.300 0.3 1 255 30 30 MET CG C 33.449 0.3 1 256 30 30 MET CE C 18.136 0.3 1 257 30 30 MET N N 122.408 0.3 1 258 31 31 PRO HA H 4.668 0.020 1 259 31 31 PRO HB2 H 1.803 0.020 2 260 31 31 PRO HB3 H 2.320 0.020 2 261 31 31 PRO HG2 H 1.909 0.020 2 262 31 31 PRO HG3 H 2.076 0.020 2 263 31 31 PRO HD2 H 3.745 0.020 2 264 31 31 PRO HD3 H 3.852 0.020 2 265 31 31 PRO CA C 62.950 0.3 1 266 31 31 PRO CB C 32.812 0.3 1 267 31 31 PRO CG C 27.409 0.3 1 268 31 31 PRO CD C 50.499 0.3 1 269 32 32 GLY H H 8.407 0.020 1 270 32 32 GLY HA2 H 3.304 0.020 2 271 32 32 GLY HA3 H 3.960 0.020 2 272 32 32 GLY CA C 45.791 0.3 1 273 32 32 GLY N N 106.245 0.3 1 274 33 33 PHE H H 7.865 0.020 1 275 33 33 PHE HA H 5.157 0.020 1 276 33 33 PHE HB2 H 2.899 0.020 2 277 33 33 PHE HB3 H 2.976 0.020 2 278 33 33 PHE HD1 H 7.158 0.020 1 279 33 33 PHE HD2 H 7.158 0.020 1 280 33 33 PHE HE1 H 7.120 0.020 1 281 33 33 PHE HE2 H 7.120 0.020 1 282 33 33 PHE HZ H 7.080 0.020 1 283 33 33 PHE CA C 56.933 0.3 1 284 33 33 PHE CB C 42.112 0.3 1 285 33 33 PHE CD1 C 132.501 0.3 1 286 33 33 PHE CD2 C 132.501 0.3 1 287 33 33 PHE CE1 C 130.338 0.3 1 288 33 33 PHE CE2 C 130.338 0.3 1 289 33 33 PHE CZ C 128.340 0.3 1 290 33 33 PHE N N 116.330 0.3 1 291 34 34 THR H H 8.895 0.020 1 292 34 34 THR HA H 4.544 0.020 1 293 34 34 THR HB H 4.740 0.020 1 294 34 34 THR HG2 H 1.225 0.020 1 295 34 34 THR CA C 60.409 0.3 1 296 34 34 THR CB C 70.714 0.3 1 297 34 34 THR CG2 C 21.981 0.3 1 298 34 34 THR N N 113.680 0.3 1 299 35 35 ALA H H 8.880 0.020 1 300 35 35 ALA HA H 4.085 0.020 1 301 35 35 ALA HB H 1.514 0.020 1 302 35 35 ALA CA C 55.897 0.3 1 303 35 35 ALA CB C 18.168 0.3 1 304 35 35 ALA N N 123.074 0.3 1 305 36 36 SER H H 8.413 0.020 1 306 36 36 SER HA H 4.273 0.020 1 307 36 36 SER HB2 H 3.922 0.020 2 308 36 36 SER HB3 H 3.968 0.020 2 309 36 36 SER CA C 61.473 0.3 1 310 36 36 SER CB C 62.441 0.3 1 311 36 36 SER N N 112.915 0.3 1 312 37 37 GLN H H 7.639 0.020 1 313 37 37 GLN HA H 4.276 0.020 1 314 37 37 GLN HB2 H 1.898 0.020 2 315 37 37 GLN HB3 H 2.677 0.020 2 316 37 37 GLN HG2 H 2.557 0.020 2 317 37 37 GLN HG3 H 2.624 0.020 2 318 37 37 GLN HE21 H 7.533 0.020 1 319 37 37 GLN HE22 H 6.715 0.020 1 320 37 37 GLN CA C 58.708 0.3 1 321 37 37 GLN CB C 29.193 0.3 1 322 37 37 GLN CG C 35.209 0.3 1 323 37 37 GLN N N 121.627 0.3 1 324 37 37 GLN NE2 N 110.876 0.3 1 325 38 38 LEU H H 8.351 0.020 1 326 38 38 LEU HA H 3.827 0.020 1 327 38 38 LEU HB2 H 1.374 0.020 2 328 38 38 LEU HB3 H 1.960 0.020 2 329 38 38 LEU HG H 1.683 0.020 1 330 38 38 LEU HD1 H 0.464 0.020 2 331 38 38 LEU HD2 H 0.845 0.020 2 332 38 38 LEU CA C 57.999 0.3 1 333 38 38 LEU CB C 41.026 0.3 1 334 38 38 LEU CG C 27.074 0.3 1 335 38 38 LEU CD1 C 22.776 0.3 1 336 38 38 LEU CD2 C 25.776 0.3 1 337 38 38 LEU N N 119.757 0.3 1 338 39 39 ASP H H 7.962 0.020 1 339 39 39 ASP HA H 4.436 0.020 1 340 39 39 ASP HB2 H 2.798 0.020 2 341 39 39 ASP HB3 H 2.880 0.020 2 342 39 39 ASP CA C 57.780 0.3 1 343 39 39 ASP CB C 40.372 0.3 1 344 39 39 ASP N N 122.097 0.3 1 345 40 40 ASP H H 8.052 0.020 1 346 40 40 ASP HA H 4.490 0.020 1 347 40 40 ASP HB2 H 2.658 0.020 2 348 40 40 ASP HB3 H 2.905 0.020 2 349 40 40 ASP CA C 57.890 0.3 1 350 40 40 ASP CB C 40.260 0.3 1 351 40 40 ASP N N 122.033 0.3 1 352 41 41 MET H H 8.708 0.020 1 353 41 41 MET HA H 4.191 0.020 1 354 41 41 MET HB2 H 1.960 0.020 2 355 41 41 MET HB3 H 2.232 0.020 2 356 41 41 MET HG2 H 2.331 0.020 2 357 41 41 MET HG3 H 2.542 0.020 2 358 41 41 MET HE H 1.710 0.020 1 359 41 41 MET CA C 57.798 0.3 1 360 41 41 MET CB C 31.529 0.3 1 361 41 41 MET CG C 33.291 0.3 1 362 41 41 MET CE C 17.212 0.3 1 363 41 41 MET N N 121.130 0.3 1 364 42 42 SER H H 8.364 0.020 1 365 42 42 SER HA H 4.301 0.020 1 366 42 42 SER HB2 H 4.155 0.020 1 367 42 42 SER HB3 H 4.155 0.020 1 368 42 42 SER CA C 62.145 0.3 1 369 42 42 SER CB C 62.835 0.3 1 370 42 42 SER N N 116.303 0.3 1 371 43 43 THR H H 7.944 0.020 1 372 43 43 THR HA H 4.051 0.020 1 373 43 43 THR HB H 4.448 0.020 1 374 43 43 THR HG2 H 1.282 0.020 1 375 43 43 THR CA C 66.673 0.3 1 376 43 43 THR CB C 68.635 0.3 1 377 43 43 THR CG2 C 22.320 0.3 1 378 43 43 THR N N 119.136 0.3 1 379 44 44 ILE H H 7.856 0.020 1 380 44 44 ILE HA H 3.948 0.020 1 381 44 44 ILE HB H 2.240 0.020 1 382 44 44 ILE HG12 H 1.332 0.020 2 383 44 44 ILE HG13 H 1.808 0.020 2 384 44 44 ILE HG2 H 1.115 0.020 1 385 44 44 ILE HD1 H 0.843 0.020 1 386 44 44 ILE CA C 64.647 0.3 1 387 44 44 ILE CB C 38.047 0.3 1 388 44 44 ILE CG1 C 28.588 0.3 1 389 44 44 ILE CG2 C 18.247 0.3 1 390 44 44 ILE CD1 C 14.356 0.3 1 391 44 44 ILE N N 122.789 0.3 1 392 45 45 ALA H H 8.868 0.020 1 393 45 45 ALA HA H 4.134 0.020 1 394 45 45 ALA HB H 1.756 0.020 1 395 45 45 ALA CA C 56.079 0.3 1 396 45 45 ALA CB C 18.978 0.3 1 397 45 45 ALA N N 124.903 0.3 1 398 46 46 GLN H H 8.253 0.020 1 399 46 46 GLN HA H 4.064 0.020 1 400 46 46 GLN HB2 H 2.204 0.020 1 401 46 46 GLN HB3 H 2.204 0.020 1 402 46 46 GLN HG2 H 2.438 0.020 2 403 46 46 GLN HG3 H 2.547 0.020 2 404 46 46 GLN HE21 H 7.482 0.020 1 405 46 46 GLN HE22 H 6.827 0.020 1 406 46 46 GLN CA C 58.973 0.3 1 407 46 46 GLN CB C 28.320 0.3 1 408 46 46 GLN CG C 34.282 0.3 1 409 46 46 GLN N N 116.435 0.3 1 410 46 46 GLN NE2 N 111.818 0.3 1 411 47 47 SER H H 8.242 0.020 1 412 47 47 SER HA H 4.249 0.020 1 413 47 47 SER HB2 H 3.998 0.020 2 414 47 47 SER HB3 H 4.046 0.020 2 415 47 47 SER CA C 61.766 0.3 1 416 47 47 SER CB C 62.874 0.3 1 417 47 47 SER N N 116.211 0.3 1 418 48 48 MET H H 8.198 0.020 1 419 48 48 MET HA H 4.109 0.020 1 420 48 48 MET HB2 H 1.860 0.020 2 421 48 48 MET HB3 H 2.091 0.020 2 422 48 48 MET HG3 H 1.942 0.020 1 423 48 48 MET HE H 0.907 0.020 1 424 48 48 MET CA C 57.695 0.3 1 425 48 48 MET CB C 31.370 0.3 1 426 48 48 MET CG C 32.360 0.3 1 427 48 48 MET CE C 16.583 0.3 1 428 48 48 MET N N 122.179 0.3 1 429 49 49 VAL H H 7.791 0.020 1 430 49 49 VAL HA H 3.279 0.020 1 431 49 49 VAL HB H 2.211 0.020 1 432 49 49 VAL HG1 H 0.904 0.020 2 433 49 49 VAL HG2 H 1.050 0.020 2 434 49 49 VAL CA C 67.937 0.3 1 435 49 49 VAL CB C 31.553 0.3 1 436 49 49 VAL CG1 C 21.545 0.3 1 437 49 49 VAL CG2 C 23.869 0.3 1 438 49 49 VAL N N 118.918 0.3 1 439 50 50 GLN H H 8.206 0.020 1 440 50 50 GLN HA H 4.092 0.020 1 441 50 50 GLN HB2 H 2.193 0.020 1 442 50 50 GLN HB3 H 2.193 0.020 1 443 50 50 GLN HG2 H 2.441 0.020 2 444 50 50 GLN HG3 H 2.540 0.020 2 445 50 50 GLN HE21 H 7.426 0.020 1 446 50 50 GLN HE22 H 6.909 0.020 1 447 50 50 GLN CA C 59.126 0.3 1 448 50 50 GLN CB C 28.203 0.3 1 449 50 50 GLN CG C 34.235 0.3 1 450 50 50 GLN N N 118.407 0.3 1 451 50 50 GLN NE2 N 111.987 0.3 1 452 51 51 SER H H 8.394 0.020 1 453 51 51 SER HA H 4.209 0.020 1 454 51 51 SER HB2 H 3.786 0.020 2 455 51 51 SER HB3 H 4.062 0.020 2 456 51 51 SER CA C 62.766 0.3 1 457 51 51 SER CB C 63.014 0.3 1 458 51 51 SER N N 117.680 0.3 1 459 52 52 ILE H H 8.135 0.020 1 460 52 52 ILE HA H 3.563 0.020 1 461 52 52 ILE HB H 1.895 0.020 1 462 52 52 ILE HG12 H 1.040 0.020 2 463 52 52 ILE HG13 H 1.578 0.020 2 464 52 52 ILE HG2 H 0.843 0.020 1 465 52 52 ILE HD1 H 0.565 0.020 1 466 52 52 ILE CA C 64.881 0.3 1 467 52 52 ILE CB C 37.871 0.3 1 468 52 52 ILE CG1 C 29.675 0.3 1 469 52 52 ILE CG2 C 17.532 0.3 1 470 52 52 ILE CD1 C 14.451 0.3 1 471 52 52 ILE N N 123.233 0.3 1 472 53 53 GLN H H 8.600 0.020 1 473 53 53 GLN HA H 3.925 0.020 1 474 53 53 GLN HB2 H 2.062 0.020 2 475 53 53 GLN HB3 H 2.331 0.020 2 476 53 53 GLN HG2 H 2.382 0.020 2 477 53 53 GLN HG3 H 2.621 0.020 2 478 53 53 GLN HE21 H 7.283 0.020 1 479 53 53 GLN HE22 H 6.851 0.020 1 480 53 53 GLN CA C 59.571 0.3 1 481 53 53 GLN CB C 27.933 0.3 1 482 53 53 GLN CG C 34.253 0.3 1 483 53 53 GLN N N 119.911 0.3 1 484 53 53 GLN NE2 N 110.754 0.3 1 485 54 54 SER H H 8.304 0.020 1 486 54 54 SER HA H 4.308 0.020 1 487 54 54 SER HB2 H 3.983 0.020 2 488 54 54 SER HB3 H 4.029 0.020 2 489 54 54 SER CA C 61.468 0.3 1 490 54 54 SER CB C 62.950 0.3 1 491 54 54 SER N N 115.414 0.3 1 492 55 55 LEU H H 7.881 0.020 1 493 55 55 LEU HA H 4.065 0.020 1 494 55 55 LEU HB2 H 1.473 0.020 2 495 55 55 LEU HB3 H 1.813 0.020 2 496 55 55 LEU HG H 1.802 0.020 1 497 55 55 LEU HD1 H 0.820 0.020 2 498 55 55 LEU HD2 H 0.841 0.020 2 499 55 55 LEU CA C 57.713 0.3 1 500 55 55 LEU CB C 42.353 0.3 1 501 55 55 LEU CG C 26.837 0.3 1 502 55 55 LEU CD1 C 25.966 0.3 1 503 55 55 LEU CD2 C 23.874 0.3 1 504 55 55 LEU N N 121.576 0.3 1 505 56 56 ALA H H 8.007 0.020 1 506 56 56 ALA HA H 4.232 0.020 1 507 56 56 ALA HB H 1.514 0.020 1 508 56 56 ALA CA C 54.401 0.3 1 509 56 56 ALA CB C 18.262 0.3 1 510 56 56 ALA N N 121.244 0.3 1 511 57 57 ALA H H 8.026 0.020 1 512 57 57 ALA HA H 4.213 0.020 1 513 57 57 ALA HB H 1.559 0.020 1 514 57 57 ALA CA C 54.516 0.3 1 515 57 57 ALA CB C 18.540 0.3 1 516 57 57 ALA N N 121.370 0.3 1 517 58 58 GLN H H 7.759 0.020 1 518 58 58 GLN HA H 4.344 0.020 1 519 58 58 GLN HB2 H 2.047 0.020 2 520 58 58 GLN HB3 H 2.271 0.020 2 521 58 58 GLN HG2 H 2.434 0.020 2 522 58 58 GLN HG3 H 2.582 0.020 2 523 58 58 GLN HE21 H 7.348 0.020 1 524 58 58 GLN HE22 H 6.824 0.020 1 525 58 58 GLN CA C 56.027 0.3 1 526 58 58 GLN CB C 29.687 0.3 1 527 58 58 GLN CG C 34.263 0.3 1 528 58 58 GLN N N 114.464 0.3 1 529 58 58 GLN NE2 N 111.671 0.3 1 530 59 59 GLY H H 7.905 0.020 1 531 59 59 GLY HA2 H 3.959 0.020 2 532 59 59 GLY HA3 H 4.134 0.020 2 533 59 59 GLY CA C 46.136 0.3 1 534 59 59 GLY N N 108.318 0.3 1 535 60 60 ARG H H 8.097 0.020 1 536 60 60 ARG HA H 4.526 0.020 1 537 60 60 ARG HB2 H 1.652 0.020 2 538 60 60 ARG HB3 H 2.003 0.020 2 539 60 60 ARG HG2 H 1.595 0.020 2 540 60 60 ARG HG3 H 1.644 0.020 2 541 60 60 ARG HD2 H 3.217 0.020 1 542 60 60 ARG HD3 H 3.217 0.020 1 543 60 60 ARG CA C 55.728 0.3 1 544 60 60 ARG CB C 31.690 0.3 1 545 60 60 ARG CG C 27.434 0.3 1 546 60 60 ARG CD C 43.625 0.3 1 547 60 60 ARG N N 118.325 0.3 1 548 61 61 THR H H 8.038 0.020 1 549 61 61 THR HA H 4.782 0.020 1 550 61 61 THR HB H 4.057 0.020 1 551 61 61 THR HG2 H 1.204 0.020 1 552 61 61 THR CA C 63.339 0.3 1 553 61 61 THR CB C 68.819 0.3 1 554 61 61 THR CG2 C 22.470 0.3 1 555 61 61 THR N N 116.640 0.3 1 556 62 62 SER H H 7.792 0.020 1 557 62 62 SER HA H 4.899 0.020 1 558 62 62 SER HB2 H 3.958 0.020 2 559 62 62 SER HB3 H 4.237 0.020 2 560 62 62 SER CA C 56.263 0.3 1 561 62 62 SER CB C 63.827 0.3 1 562 62 62 SER N N 119.882 0.3 1 563 63 63 PRO HA H 4.299 0.020 1 564 63 63 PRO HB2 H 2.022 0.020 2 565 63 63 PRO HB3 H 2.450 0.020 2 566 63 63 PRO HG2 H 2.072 0.020 2 567 63 63 PRO HG3 H 2.220 0.020 2 568 63 63 PRO HD2 H 3.965 0.020 1 569 63 63 PRO HD3 H 3.965 0.020 1 570 63 63 PRO CA C 65.816 0.3 1 571 63 63 PRO CB C 32.217 0.3 1 572 63 63 PRO CG C 27.993 0.3 1 573 63 63 PRO CD C 50.827 0.3 1 574 64 64 ASN HA H 4.547 0.020 1 575 64 64 ASN HB2 H 2.830 0.020 1 576 64 64 ASN HB3 H 2.830 0.020 1 577 64 64 ASN CA C 56.195 0.3 1 578 64 64 ASN CB C 38.070 0.3 1 579 65 65 LYS H H 7.762 0.020 1 580 65 65 LYS HA H 4.182 0.020 1 581 65 65 LYS HB2 H 1.871 0.020 2 582 65 65 LYS HB3 H 1.971 0.020 2 583 65 65 LYS HG2 H 1.492 0.020 2 584 65 65 LYS HG3 H 1.554 0.020 2 585 65 65 LYS HD2 H 1.739 0.020 1 586 65 65 LYS HD3 H 1.739 0.020 1 587 65 65 LYS HE2 H 2.978 0.020 1 588 65 65 LYS HE3 H 2.978 0.020 1 589 65 65 LYS CA C 58.552 0.3 1 590 65 65 LYS CB C 32.707 0.3 1 591 65 65 LYS CG C 25.622 0.3 1 592 65 65 LYS CD C 28.937 0.3 1 593 65 65 LYS CE C 42.468 0.3 1 594 65 65 LYS N N 121.063 0.3 1 595 66 66 LEU H H 7.934 0.020 1 596 66 66 LEU HA H 4.063 0.020 1 597 66 66 LEU HB2 H 1.605 0.020 2 598 66 66 LEU HB3 H 1.997 0.020 2 599 66 66 LEU HG H 1.779 0.020 1 600 66 66 LEU HD1 H 0.862 0.020 2 601 66 66 LEU HD2 H 0.873 0.020 2 602 66 66 LEU CA C 57.998 0.3 1 603 66 66 LEU CB C 41.461 0.3 1 604 66 66 LEU CG C 27.041 0.3 1 605 66 66 LEU CD1 C 22.997 0.3 1 606 66 66 LEU CD2 C 25.744 0.3 1 607 66 66 LEU N N 119.082 0.3 1 608 67 67 GLN H H 8.201 0.020 1 609 67 67 GLN HA H 4.207 0.020 1 610 67 67 GLN HB2 H 2.209 0.020 1 611 67 67 GLN HB3 H 2.209 0.020 1 612 67 67 GLN HG2 H 2.500 0.020 1 613 67 67 GLN HG3 H 2.500 0.020 1 614 67 67 GLN HE21 H 7.487 0.020 1 615 67 67 GLN HE22 H 7.016 0.020 1 616 67 67 GLN CA C 59.087 0.3 1 617 67 67 GLN CB C 28.215 0.3 1 618 67 67 GLN CG C 33.827 0.3 1 619 67 67 GLN N N 119.220 0.3 1 620 67 67 GLN NE2 N 111.709 0.3 1 621 68 68 ALA H H 7.739 0.020 1 622 68 68 ALA HA H 4.179 0.020 1 623 68 68 ALA HB H 1.519 0.020 1 624 68 68 ALA CA C 55.275 0.3 1 625 68 68 ALA CB C 18.105 0.3 1 626 68 68 ALA N N 121.749 0.3 1 627 69 69 LEU H H 7.888 0.020 1 628 69 69 LEU HA H 3.995 0.020 1 629 69 69 LEU HB2 H 0.860 0.020 2 630 69 69 LEU HB3 H 1.745 0.020 2 631 69 69 LEU HG H 1.643 0.020 1 632 69 69 LEU HD1 H 0.605 0.020 2 633 69 69 LEU HD2 H 0.626 0.020 2 634 69 69 LEU CA C 57.974 0.3 1 635 69 69 LEU CB C 41.338 0.3 1 636 69 69 LEU CG C 26.936 0.3 1 637 69 69 LEU CD1 C 23.162 0.3 1 638 69 69 LEU CD2 C 26.072 0.3 1 639 69 69 LEU N N 120.591 0.3 1 640 70 70 ASN H H 8.356 0.020 1 641 70 70 ASN HA H 4.531 0.020 1 642 70 70 ASN HB2 H 2.829 0.020 2 643 70 70 ASN HB3 H 3.131 0.020 2 644 70 70 ASN HD21 H 7.741 0.020 1 645 70 70 ASN HD22 H 6.427 0.020 1 646 70 70 ASN CA C 57.020 0.3 1 647 70 70 ASN CB C 38.848 0.3 1 648 70 70 ASN N N 119.586 0.3 1 649 70 70 ASN ND2 N 109.099 0.3 1 650 71 71 MET H H 8.207 0.020 1 651 71 71 MET HA H 4.271 0.020 1 652 71 71 MET HB2 H 2.268 0.020 2 653 71 71 MET HB3 H 2.349 0.020 2 654 71 71 MET HG2 H 2.743 0.020 2 655 71 71 MET HG3 H 2.864 0.020 2 656 71 71 MET HE H 2.154 0.020 1 657 71 71 MET CA C 59.088 0.3 1 658 71 71 MET CB C 32.746 0.3 1 659 71 71 MET CG C 32.850 0.3 1 660 71 71 MET CE C 17.519 0.3 1 661 71 71 MET N N 117.354 0.3 1 662 72 72 ALA H H 8.075 0.020 1 663 72 72 ALA HA H 4.074 0.020 1 664 72 72 ALA HB H 1.483 0.020 1 665 72 72 ALA CA C 55.127 0.3 1 666 72 72 ALA CB C 18.157 0.3 1 667 72 72 ALA N N 123.354 0.3 1 668 73 73 PHE H H 8.546 0.020 1 669 73 73 PHE HA H 4.518 0.020 1 670 73 73 PHE HB2 H 3.368 0.020 2 671 73 73 PHE HB3 H 3.622 0.020 2 672 73 73 PHE HD1 H 7.310 0.020 1 673 73 73 PHE HD2 H 7.310 0.020 1 674 73 73 PHE HE1 H 7.181 0.020 1 675 73 73 PHE HE2 H 7.181 0.020 1 676 73 73 PHE HZ H 6.868 0.020 1 677 73 73 PHE CA C 59.432 0.3 1 678 73 73 PHE CB C 39.597 0.3 1 679 73 73 PHE CD1 C 131.275 0.3 1 680 73 73 PHE CD2 C 131.275 0.3 1 681 73 73 PHE CE1 C 131.307 0.3 1 682 73 73 PHE CE2 C 131.307 0.3 1 683 73 73 PHE CZ C 129.781 0.3 1 684 73 73 PHE N N 120.968 0.3 1 685 74 74 ALA H H 8.593 0.020 1 686 74 74 ALA HA H 3.741 0.020 1 687 74 74 ALA HB H 1.634 0.020 1 688 74 74 ALA CA C 55.394 0.3 1 689 74 74 ALA CB C 20.409 0.3 1 690 74 74 ALA N N 119.865 0.3 1 691 75 75 SER H H 8.501 0.020 1 692 75 75 SER HA H 3.581 0.020 1 693 75 75 SER HB2 H 3.125 0.020 2 694 75 75 SER HB3 H 3.296 0.020 2 695 75 75 SER CA C 61.879 0.3 1 696 75 75 SER CB C 62.010 0.3 1 697 75 75 SER N N 112.870 0.3 1 698 76 76 SER H H 8.152 0.020 1 699 76 76 SER HA H 4.301 0.020 1 700 76 76 SER HB2 H 3.888 0.020 2 701 76 76 SER HB3 H 4.045 0.020 2 702 76 76 SER CA C 62.748 0.3 1 703 76 76 SER CB C 63.013 0.3 1 704 76 76 SER N N 118.492 0.3 1 705 77 77 MET H H 8.130 0.020 1 706 77 77 MET HA H 3.999 0.020 1 707 77 77 MET HB2 H 1.689 0.020 2 708 77 77 MET HB3 H 2.195 0.020 2 709 77 77 MET HG2 H 2.088 0.020 2 710 77 77 MET HG3 H 2.333 0.020 2 711 77 77 MET HE H 1.228 0.020 1 712 77 77 MET CA C 60.024 0.3 1 713 77 77 MET CB C 34.657 0.3 1 714 77 77 MET CG C 32.278 0.3 1 715 77 77 MET CE C 16.346 0.3 1 716 77 77 MET N N 120.358 0.3 1 717 78 78 ALA H H 8.534 0.020 1 718 78 78 ALA HA H 3.926 0.020 1 719 78 78 ALA HB H 1.702 0.020 1 720 78 78 ALA CA C 55.596 0.3 1 721 78 78 ALA CB C 20.399 0.3 1 722 78 78 ALA N N 121.547 0.3 1 723 79 79 GLU H H 7.557 0.020 1 724 79 79 GLU HA H 3.980 0.020 1 725 79 79 GLU HB2 H 2.115 0.020 1 726 79 79 GLU HB3 H 2.115 0.020 1 727 79 79 GLU HG2 H 2.231 0.020 2 728 79 79 GLU HG3 H 2.445 0.020 2 729 79 79 GLU CA C 59.402 0.3 1 730 79 79 GLU CB C 29.823 0.3 1 731 79 79 GLU CG C 36.465 0.3 1 732 79 79 GLU N N 116.654 0.3 1 733 80 80 ILE H H 7.239 0.020 1 734 80 80 ILE HA H 3.958 0.020 1 735 80 80 ILE HB H 2.074 0.020 1 736 80 80 ILE HG12 H 1.381 0.020 2 737 80 80 ILE HG13 H 1.720 0.020 2 738 80 80 ILE HG2 H 1.102 0.020 1 739 80 80 ILE HD1 H 0.872 0.020 1 740 80 80 ILE CA C 63.785 0.3 1 741 80 80 ILE CB C 38.307 0.3 1 742 80 80 ILE CG1 C 28.758 0.3 1 743 80 80 ILE CG2 C 18.062 0.3 1 744 80 80 ILE CD1 C 14.050 0.3 1 745 80 80 ILE N N 118.293 0.3 1 746 81 81 ALA H H 8.595 0.020 1 747 81 81 ALA HA H 3.960 0.020 1 748 81 81 ALA HB H 1.342 0.020 1 749 81 81 ALA CA C 54.738 0.3 1 750 81 81 ALA CB C 17.957 0.3 1 751 81 81 ALA N N 121.511 0.3 1 752 82 82 ALA H H 8.001 0.020 1 753 82 82 ALA HA H 4.288 0.020 1 754 82 82 ALA HB H 1.531 0.020 1 755 82 82 ALA CA C 52.601 0.3 1 756 82 82 ALA CB C 19.394 0.3 1 757 82 82 ALA N N 116.183 0.3 1 758 83 83 SER H H 7.391 0.020 1 759 83 83 SER HA H 4.319 0.020 1 760 83 83 SER HB2 H 4.035 0.020 2 761 83 83 SER HB3 H 4.141 0.020 2 762 83 83 SER CA C 59.243 0.3 1 763 83 83 SER CB C 63.971 0.3 1 764 83 83 SER N N 113.212 0.3 1 765 84 84 GLU H H 8.421 0.020 1 766 84 84 GLU HA H 4.431 0.020 1 767 84 84 GLU HB2 H 1.971 0.020 2 768 84 84 GLU HB3 H 2.183 0.020 2 769 84 84 GLU HG2 H 2.304 0.020 1 770 84 84 GLU HG3 H 2.304 0.020 1 771 84 84 GLU CA C 56.656 0.3 1 772 84 84 GLU CB C 30.576 0.3 1 773 84 84 GLU CG C 36.568 0.3 1 774 84 84 GLU N N 123.385 0.3 1 775 85 85 GLU H H 8.407 0.020 1 776 85 85 GLU HA H 4.274 0.020 1 777 85 85 GLU HB2 H 1.940 0.020 2 778 85 85 GLU HB3 H 2.051 0.020 2 779 85 85 GLU HG2 H 2.249 0.020 2 780 85 85 GLU HG3 H 2.291 0.020 2 781 85 85 GLU CA C 57.127 0.3 1 782 85 85 GLU CB C 30.191 0.3 1 783 85 85 GLU CG C 36.457 0.3 1 784 85 85 GLU N N 121.674 0.3 1 785 86 86 GLY H H 8.564 0.020 1 786 86 86 GLY HA2 H 3.778 0.020 2 787 86 86 GLY HA3 H 4.140 0.020 2 788 86 86 GLY CA C 45.724 0.3 1 789 86 86 GLY N N 110.617 0.3 1 790 87 87 GLY H H 8.257 0.020 1 791 87 87 GLY HA2 H 3.928 0.020 1 792 87 87 GLY HA3 H 3.928 0.020 1 793 87 87 GLY CA C 45.466 0.3 1 794 87 87 GLY N N 108.562 0.3 1 795 88 88 GLY H H 8.100 0.020 1 796 88 88 GLY HA2 H 3.868 0.020 2 797 88 88 GLY HA3 H 4.082 0.020 2 798 88 88 GLY CA C 44.884 0.3 1 799 88 88 GLY N N 107.890 0.3 1 800 89 89 SER H H 8.474 0.020 1 801 89 89 SER HA H 4.594 0.020 1 802 89 89 SER HB2 H 3.992 0.020 2 803 89 89 SER HB3 H 4.234 0.020 2 804 89 89 SER CA C 57.382 0.3 1 805 89 89 SER CB C 65.271 0.3 1 806 89 89 SER N N 115.889 0.3 1 807 90 90 LEU H H 8.867 0.020 1 808 90 90 LEU HA H 4.124 0.020 1 809 90 90 LEU HB2 H 1.687 0.020 2 810 90 90 LEU HB3 H 1.827 0.020 2 811 90 90 LEU HG H 1.649 0.020 1 812 90 90 LEU HD1 H 0.802 0.020 2 813 90 90 LEU HD2 H 0.937 0.020 2 814 90 90 LEU CA C 58.560 0.3 1 815 90 90 LEU CB C 41.418 0.3 1 816 90 90 LEU CG C 27.201 0.3 1 817 90 90 LEU CD1 C 23.741 0.3 1 818 90 90 LEU CD2 C 26.114 0.3 1 819 90 90 LEU N N 124.688 0.3 1 820 91 91 SER H H 8.501 0.020 1 821 91 91 SER CA C 61.331 0.3 1 822 91 91 SER CB C 62.080 0.3 1 823 91 91 SER N N 114.045 0.3 1 824 92 92 THR H H 7.818 0.020 1 825 92 92 THR HA H 4.006 0.020 1 826 92 92 THR HB H 4.228 0.020 1 827 92 92 THR HG2 H 1.135 0.020 1 828 92 92 THR CA C 66.537 0.3 1 829 92 92 THR CB C 68.326 0.3 1 830 92 92 THR CG2 C 21.867 0.3 1 831 92 92 THR N N 121.036 0.3 1 832 93 93 LYS H H 8.146 0.020 1 833 93 93 LYS HA H 3.789 0.020 1 834 93 93 LYS HB2 H 1.478 0.020 2 835 93 93 LYS HB3 H 1.993 0.020 2 836 93 93 LYS HG2 H 0.144 0.020 2 837 93 93 LYS HG3 H 1.264 0.020 2 838 93 93 LYS HD2 H 1.258 0.020 2 839 93 93 LYS HD3 H 1.418 0.020 2 840 93 93 LYS HE2 H 2.720 0.020 2 841 93 93 LYS HE3 H 2.894 0.020 2 842 93 93 LYS CA C 61.114 0.3 1 843 93 93 LYS CB C 33.469 0.3 1 844 93 93 LYS CG C 26.247 0.3 1 845 93 93 LYS CD C 30.516 0.3 1 846 93 93 LYS CE C 42.345 0.3 1 847 93 93 LYS N N 120.426 0.3 1 848 94 94 THR H H 8.881 0.020 1 849 94 94 THR HA H 3.933 0.020 1 850 94 94 THR HB H 4.274 0.020 1 851 94 94 THR HG2 H 1.238 0.020 1 852 94 94 THR CA C 67.228 0.3 1 853 94 94 THR CB C 68.083 0.3 1 854 94 94 THR CG2 C 22.134 0.3 1 855 94 94 THR N N 111.775 0.3 1 856 95 95 SER H H 8.134 0.020 1 857 95 95 SER HA H 4.397 0.020 1 858 95 95 SER HB2 H 4.104 0.020 2 859 95 95 SER HB3 H 4.167 0.020 2 860 95 95 SER CA C 62.060 0.3 1 861 95 95 SER CB C 62.693 0.3 1 862 95 95 SER N N 119.066 0.3 1 863 96 96 SER H H 8.642 0.020 1 864 96 96 SER HA H 4.462 0.020 1 865 96 96 SER HB2 H 3.992 0.020 1 866 96 96 SER HB3 H 3.992 0.020 1 867 96 96 SER CA C 62.623 0.3 1 868 96 96 SER CB C 62.866 0.3 1 869 96 96 SER N N 121.588 0.3 1 870 97 97 ILE H H 8.482 0.020 1 871 97 97 ILE HA H 3.797 0.020 1 872 97 97 ILE HB H 2.164 0.020 1 873 97 97 ILE HG12 H 1.132 0.020 2 874 97 97 ILE HG13 H 2.275 0.020 2 875 97 97 ILE HG2 H 1.035 0.020 1 876 97 97 ILE HD1 H 1.027 0.020 1 877 97 97 ILE CA C 66.834 0.3 1 878 97 97 ILE CB C 38.715 0.3 1 879 97 97 ILE CG1 C 30.510 0.3 1 880 97 97 ILE CG2 C 17.013 0.3 1 881 97 97 ILE CD1 C 14.324 0.3 1 882 97 97 ILE N N 122.467 0.3 1 883 98 98 ALA H H 8.437 0.020 1 884 98 98 ALA HA H 4.054 0.020 1 885 98 98 ALA HB H 1.634 0.020 1 886 98 98 ALA CA C 56.228 0.3 1 887 98 98 ALA CB C 18.417 0.3 1 888 98 98 ALA N N 122.100 0.3 1 889 99 99 SER H H 8.658 0.020 1 890 99 99 SER HA H 4.366 0.020 1 891 99 99 SER HB2 H 4.066 0.020 2 892 99 99 SER HB3 H 4.179 0.020 2 893 99 99 SER CA C 62.029 0.3 1 894 99 99 SER CB C 63.230 0.3 1 895 99 99 SER N N 115.737 0.3 1 896 100 100 ALA H H 8.976 0.020 1 897 100 100 ALA HA H 4.245 0.020 1 898 100 100 ALA HB H 1.606 0.020 1 899 100 100 ALA CA C 55.391 0.3 1 900 100 100 ALA CB C 18.492 0.3 1 901 100 100 ALA N N 124.292 0.3 1 902 101 101 MET H H 9.063 0.020 1 903 101 101 MET HA H 4.054 0.020 1 904 101 101 MET HB2 H 2.154 0.020 2 905 101 101 MET HB3 H 2.654 0.020 2 906 101 101 MET HG2 H 2.108 0.020 2 907 101 101 MET HG3 H 3.226 0.020 2 908 101 101 MET HE H 1.938 0.020 1 909 101 101 MET CA C 61.026 0.3 1 910 101 101 MET CB C 34.483 0.3 1 911 101 101 MET CG C 35.724 0.3 1 912 101 101 MET CE C 18.208 0.3 1 913 101 101 MET N N 119.143 0.3 1 914 102 102 SER H H 8.693 0.020 1 915 102 102 SER HA H 4.363 0.020 1 916 102 102 SER HB2 H 4.177 0.020 2 917 102 102 SER HB3 H 4.250 0.020 2 918 102 102 SER CA C 63.348 0.3 1 919 102 102 SER CB C 62.593 0.3 1 920 102 102 SER N N 116.778 0.3 1 921 103 103 ASN H H 8.108 0.020 1 922 103 103 ASN HA H 4.464 0.020 1 923 103 103 ASN HB2 H 2.817 0.020 1 924 103 103 ASN HB3 H 2.817 0.020 1 925 103 103 ASN HD21 H 7.813 0.020 1 926 103 103 ASN HD22 H 6.918 0.020 1 927 103 103 ASN CA C 56.662 0.3 1 928 103 103 ASN CB C 38.517 0.3 1 929 103 103 ASN N N 117.982 0.3 1 930 103 103 ASN ND2 N 114.095 0.3 1 931 104 104 ALA H H 7.892 0.020 1 932 104 104 ALA HA H 4.240 0.020 1 933 104 104 ALA HB H 0.837 0.020 1 934 104 104 ALA CA C 54.843 0.3 1 935 104 104 ALA CB C 18.233 0.3 1 936 104 104 ALA N N 122.272 0.3 1 937 105 105 PHE H H 8.580 0.020 1 938 105 105 PHE HA H 4.400 0.020 1 939 105 105 PHE HB2 H 3.294 0.020 2 940 105 105 PHE HB3 H 3.640 0.020 2 941 105 105 PHE HD1 H 7.576 0.020 1 942 105 105 PHE HD2 H 7.576 0.020 1 943 105 105 PHE HE1 H 7.187 0.020 1 944 105 105 PHE HE2 H 7.187 0.020 1 945 105 105 PHE CA C 63.843 0.3 1 946 105 105 PHE CB C 39.487 0.3 1 947 105 105 PHE CD1 C 132.925 0.3 1 948 105 105 PHE CD2 C 132.925 0.3 1 949 105 105 PHE CE1 C 131.902 0.3 1 950 105 105 PHE CE2 C 131.902 0.3 1 951 105 105 PHE N N 119.096 0.3 1 952 106 106 LEU H H 8.226 0.020 1 953 106 106 LEU HA H 3.736 0.020 1 954 106 106 LEU HB2 H 1.571 0.020 2 955 106 106 LEU HB3 H 2.020 0.020 2 956 106 106 LEU HG H 1.733 0.020 1 957 106 106 LEU HD1 H 0.798 0.020 2 958 106 106 LEU HD2 H 0.900 0.020 2 959 106 106 LEU CA C 59.156 0.3 1 960 106 106 LEU CB C 41.335 0.3 1 961 106 106 LEU CG C 26.781 0.3 1 962 106 106 LEU CD1 C 23.042 0.3 1 963 106 106 LEU CD2 C 25.068 0.3 1 964 106 106 LEU N N 121.540 0.3 1 965 107 107 GLN H H 8.132 0.020 1 966 107 107 GLN HA H 4.190 0.020 1 967 107 107 GLN HB2 H 2.029 0.020 2 968 107 107 GLN HB3 H 2.253 0.020 2 969 107 107 GLN HG2 H 2.480 0.020 1 970 107 107 GLN HG3 H 2.480 0.020 1 971 107 107 GLN HE21 H 7.345 0.020 1 972 107 107 GLN HE22 H 6.874 0.020 1 973 107 107 GLN CA C 57.418 0.3 1 974 107 107 GLN CB C 29.491 0.3 1 975 107 107 GLN CG C 33.990 0.3 1 976 107 107 GLN N N 114.603 0.3 1 977 107 107 GLN NE2 N 112.301 0.3 1 978 108 108 THR H H 7.726 0.020 1 979 108 108 THR HA H 4.518 0.020 1 980 108 108 THR HB H 4.198 0.020 1 981 108 108 THR HG2 H 1.221 0.020 1 982 108 108 THR CA C 62.483 0.3 1 983 108 108 THR CB C 70.390 0.3 1 984 108 108 THR CG2 C 21.992 0.3 1 985 108 108 THR N N 108.290 0.3 1 986 109 109 THR H H 8.907 0.020 1 987 109 109 THR HA H 4.586 0.020 1 988 109 109 THR HB H 4.465 0.020 1 989 109 109 THR HG2 H 1.383 0.020 1 990 109 109 THR CA C 62.325 0.3 1 991 109 109 THR CB C 70.696 0.3 1 992 109 109 THR CG2 C 22.578 0.3 1 993 109 109 THR N N 113.407 0.3 1 994 110 110 GLY H H 8.361 0.020 1 995 110 110 GLY HA2 H 3.948 0.020 2 996 110 110 GLY HA3 H 4.417 0.020 2 997 110 110 GLY CA C 45.568 0.3 1 998 110 110 GLY N N 109.267 0.3 1 999 111 111 VAL H H 7.784 0.020 1 1000 111 111 VAL HA H 4.255 0.020 1 1001 111 111 VAL HB H 1.804 0.020 1 1002 111 111 VAL HG1 H 0.747 0.020 2 1003 111 111 VAL HG2 H 0.791 0.020 2 1004 111 111 VAL CA C 60.882 0.3 1 1005 111 111 VAL CB C 35.436 0.3 1 1006 111 111 VAL CG1 C 20.983 0.3 1 1007 111 111 VAL CG2 C 20.570 0.3 1 1008 111 111 VAL N N 119.375 0.3 1 1009 112 112 VAL H H 8.747 0.020 1 1010 112 112 VAL HA H 3.212 0.020 1 1011 112 112 VAL HB H 1.983 0.020 1 1012 112 112 VAL HG1 H 0.851 0.020 2 1013 112 112 VAL HG2 H 1.137 0.020 2 1014 112 112 VAL CA C 64.479 0.3 1 1015 112 112 VAL CB C 32.696 0.3 1 1016 112 112 VAL CG1 C 22.309 0.3 1 1017 112 112 VAL CG2 C 22.241 0.3 1 1018 112 112 VAL N N 125.327 0.3 1 1019 113 113 ASN HA H 4.502 0.020 1 1020 113 113 ASN HB2 H 1.842 0.020 2 1021 113 113 ASN HB3 H 2.008 0.020 2 1022 113 113 ASN HD21 H 7.011 0.020 1 1023 113 113 ASN HD22 H 6.623 0.020 1 1024 113 113 ASN CA C 50.193 0.3 1 1025 113 113 ASN CB C 37.122 0.3 1 1026 113 113 ASN ND2 N 110.582 0.3 1 1027 114 114 GLN H H 8.394 0.020 1 1028 114 114 GLN HA H 3.937 0.020 1 1029 114 114 GLN HB2 H 2.052 0.020 2 1030 114 114 GLN HB3 H 2.178 0.020 2 1031 114 114 GLN HG2 H 2.336 0.020 2 1032 114 114 GLN HG3 H 2.411 0.020 2 1033 114 114 GLN HE21 H 7.405 0.020 1 1034 114 114 GLN HE22 H 6.889 0.020 1 1035 114 114 GLN CA C 59.418 0.3 1 1036 114 114 GLN CB C 26.547 0.3 1 1037 114 114 GLN CG C 33.728 0.3 1 1038 114 114 GLN N N 124.067 0.3 1 1039 114 114 GLN NE2 N 113.163 0.3 1 1040 115 115 PRO HA H 4.250 0.020 1 1041 115 115 PRO HB2 H 1.796 0.020 2 1042 115 115 PRO HB3 H 2.338 0.020 2 1043 115 115 PRO HG2 H 1.885 0.020 2 1044 115 115 PRO HG3 H 2.111 0.020 2 1045 115 115 PRO HD2 H 3.744 0.020 2 1046 115 115 PRO HD3 H 3.988 0.020 2 1047 115 115 PRO CA C 66.672 0.3 1 1048 115 115 PRO CB C 31.299 0.3 1 1049 115 115 PRO CG C 28.675 0.3 1 1050 115 115 PRO CD C 50.613 0.3 1 1051 116 116 PHE H H 7.268 0.020 1 1052 116 116 PHE HA H 4.202 0.020 1 1053 116 116 PHE HB2 H 2.825 0.020 2 1054 116 116 PHE HB3 H 3.024 0.020 2 1055 116 116 PHE HD1 H 7.270 0.020 1 1056 116 116 PHE HD2 H 7.270 0.020 1 1057 116 116 PHE HE1 H 7.249 0.020 1 1058 116 116 PHE HE2 H 7.249 0.020 1 1059 116 116 PHE HZ H 6.370 0.020 1 1060 116 116 PHE CA C 61.331 0.3 1 1061 116 116 PHE CB C 39.519 0.3 1 1062 116 116 PHE CD1 C 131.739 0.3 1 1063 116 116 PHE CD2 C 131.739 0.3 1 1064 116 116 PHE CE1 C 131.781 0.3 1 1065 116 116 PHE CE2 C 131.781 0.3 1 1066 116 116 PHE CZ C 130.014 0.3 1 1067 116 116 PHE N N 117.820 0.3 1 1068 117 117 ILE H H 7.641 0.020 1 1069 117 117 ILE HA H 3.534 0.020 1 1070 117 117 ILE HB H 2.067 0.020 1 1071 117 117 ILE HG12 H 1.328 0.020 2 1072 117 117 ILE HG13 H 2.300 0.020 2 1073 117 117 ILE HG2 H 1.091 0.020 1 1074 117 117 ILE HD1 H 1.075 0.020 1 1075 117 117 ILE CA C 65.747 0.3 1 1076 117 117 ILE CB C 38.195 0.3 1 1077 117 117 ILE CG1 C 29.786 0.3 1 1078 117 117 ILE CG2 C 17.632 0.3 1 1079 117 117 ILE CD1 C 14.637 0.3 1 1080 117 117 ILE N N 119.434 0.3 1 1081 118 118 ASN H H 8.985 0.020 1 1082 118 118 ASN HA H 4.313 0.020 1 1083 118 118 ASN HB2 H 2.841 0.020 2 1084 118 118 ASN HB3 H 2.899 0.020 2 1085 118 118 ASN HD21 H 7.706 0.020 1 1086 118 118 ASN HD22 H 7.029 0.020 1 1087 118 118 ASN CA C 55.701 0.3 1 1088 118 118 ASN CB C 37.521 0.3 1 1089 118 118 ASN N N 119.834 0.3 1 1090 118 118 ASN ND2 N 111.333 0.3 1 1091 119 119 GLU H H 8.090 0.020 1 1092 119 119 GLU HA H 4.023 0.020 1 1093 119 119 GLU HB2 H 2.020 0.020 2 1094 119 119 GLU HB3 H 2.090 0.020 2 1095 119 119 GLU HG2 H 2.086 0.020 2 1096 119 119 GLU HG3 H 2.248 0.020 2 1097 119 119 GLU CA C 59.637 0.3 1 1098 119 119 GLU CB C 29.716 0.3 1 1099 119 119 GLU CG C 36.134 0.3 1 1100 119 119 GLU N N 121.164 0.3 1 1101 120 120 ILE H H 8.025 0.020 1 1102 120 120 ILE HA H 3.754 0.020 1 1103 120 120 ILE HB H 1.922 0.020 1 1104 120 120 ILE HG12 H 0.987 0.020 2 1105 120 120 ILE HG13 H 1.145 0.020 2 1106 120 120 ILE HG2 H 0.744 0.020 1 1107 120 120 ILE HD1 H 0.747 0.020 1 1108 120 120 ILE CA C 62.968 0.3 1 1109 120 120 ILE CB C 35.814 0.3 1 1110 120 120 ILE CG1 C 28.326 0.3 1 1111 120 120 ILE CG2 C 18.103 0.3 1 1112 120 120 ILE CD1 C 10.131 0.3 1 1113 120 120 ILE N N 117.906 0.3 1 1114 121 121 THR H H 8.665 0.020 1 1115 121 121 THR HA H 3.767 0.020 1 1116 121 121 THR HB H 4.231 0.020 1 1117 121 121 THR HG2 H 1.293 0.020 1 1118 121 121 THR CA C 67.203 0.3 1 1119 121 121 THR CB C 68.380 0.3 1 1120 121 121 THR CG2 C 22.417 0.3 1 1121 121 121 THR N N 112.720 0.3 1 1122 122 122 GLN H H 8.128 0.020 1 1123 122 122 GLN HA H 4.088 0.020 1 1124 122 122 GLN HB2 H 2.135 0.020 2 1125 122 122 GLN HB3 H 2.226 0.020 2 1126 122 122 GLN HG2 H 2.375 0.020 2 1127 122 122 GLN HG3 H 2.468 0.020 2 1128 122 122 GLN CA C 59.262 0.3 1 1129 122 122 GLN CB C 28.161 0.3 1 1130 122 122 GLN CG C 34.115 0.3 1 1131 122 122 GLN N N 123.165 0.3 1 1132 123 123 LEU H H 8.173 0.020 1 1133 123 123 LEU HA H 3.923 0.020 1 1134 123 123 LEU HB2 H 1.274 0.020 2 1135 123 123 LEU HB3 H 2.058 0.020 2 1136 123 123 LEU HG H 1.943 0.020 1 1137 123 123 LEU HD1 H 0.817 0.020 2 1138 123 123 LEU HD2 H 0.897 0.020 2 1139 123 123 LEU CA C 58.118 0.3 1 1140 123 123 LEU CB C 42.990 0.3 1 1141 123 123 LEU CG C 26.794 0.3 1 1142 123 123 LEU CD1 C 22.853 0.3 1 1143 123 123 LEU CD2 C 26.240 0.3 1 1144 123 123 LEU N N 120.702 0.3 1 1145 124 124 VAL H H 8.742 0.020 1 1146 124 124 VAL HA H 3.615 0.020 1 1147 124 124 VAL HB H 2.203 0.020 1 1148 124 124 VAL HG1 H 0.768 0.020 2 1149 124 124 VAL HG2 H 1.209 0.020 2 1150 124 124 VAL CA C 67.324 0.3 1 1151 124 124 VAL CB C 31.553 0.3 1 1152 124 124 VAL CG1 C 21.265 0.3 1 1153 124 124 VAL CG2 C 23.826 0.3 1 1154 124 124 VAL N N 118.840 0.3 1 1155 125 125 SER H H 7.883 0.020 1 1156 125 125 SER HA H 4.050 0.020 1 1157 125 125 SER HB2 H 3.929 0.020 2 1158 125 125 SER HB3 H 4.016 0.020 2 1159 125 125 SER CA C 62.568 0.3 1 1160 125 125 SER CB C 62.960 0.3 1 1161 125 125 SER N N 112.613 0.3 1 1162 126 126 MET H H 8.091 0.020 1 1163 126 126 MET HA H 4.052 0.020 1 1164 126 126 MET HB2 H 2.006 0.020 2 1165 126 126 MET HB3 H 2.041 0.020 2 1166 126 126 MET HG2 H 2.516 0.020 2 1167 126 126 MET HG3 H 2.872 0.020 2 1168 126 126 MET HE H 1.820 0.020 1 1169 126 126 MET CA C 59.009 0.3 1 1170 126 126 MET CB C 32.780 0.3 1 1171 126 126 MET CG C 31.510 0.3 1 1172 126 126 MET CE C 15.650 0.3 1 1173 126 126 MET N N 120.939 0.3 1 1174 127 127 PHE H H 8.755 0.020 1 1175 127 127 PHE HA H 4.465 0.020 1 1176 127 127 PHE HB2 H 2.865 0.020 2 1177 127 127 PHE HB3 H 3.279 0.020 2 1178 127 127 PHE HD1 H 7.158 0.020 1 1179 127 127 PHE HD2 H 7.158 0.020 1 1180 127 127 PHE HE1 H 7.118 0.020 1 1181 127 127 PHE HE2 H 7.118 0.020 1 1182 127 127 PHE HZ H 7.114 0.020 1 1183 127 127 PHE CA C 60.596 0.3 1 1184 127 127 PHE CB C 38.911 0.3 1 1185 127 127 PHE CD1 C 131.302 0.3 1 1186 127 127 PHE CD2 C 131.302 0.3 1 1187 127 127 PHE CE1 C 131.156 0.3 1 1188 127 127 PHE CE2 C 131.156 0.3 1 1189 127 127 PHE CZ C 129.785 0.3 1 1190 127 127 PHE N N 118.732 0.3 1 1191 128 128 ALA H H 8.638 0.020 1 1192 128 128 ALA HA H 4.217 0.020 1 1193 128 128 ALA HB H 1.541 0.020 1 1194 128 128 ALA CA C 54.504 0.3 1 1195 128 128 ALA CB C 19.557 0.3 1 1196 128 128 ALA N N 121.647 0.3 1 1197 129 129 GLN H H 7.789 0.020 1 1198 129 129 GLN HA H 4.223 0.020 1 1199 129 129 GLN HB2 H 2.106 0.020 2 1200 129 129 GLN HB3 H 2.202 0.020 2 1201 129 129 GLN HG2 H 2.372 0.020 2 1202 129 129 GLN HG3 H 2.534 0.020 2 1203 129 129 GLN HE21 H 7.282 0.020 1 1204 129 129 GLN HE22 H 6.829 0.020 1 1205 129 129 GLN CA C 57.240 0.3 1 1206 129 129 GLN CB C 29.377 0.3 1 1207 129 129 GLN CG C 34.552 0.3 1 1208 129 129 GLN N N 115.892 0.3 1 1209 129 129 GLN NE2 N 111.792 0.3 1 1210 130 130 ALA H H 7.791 0.020 1 1211 130 130 ALA HA H 4.271 0.020 1 1212 130 130 ALA HB H 1.513 0.020 1 1213 130 130 ALA CA C 53.907 0.3 1 1214 130 130 ALA CB C 18.985 0.3 1 1215 130 130 ALA N N 122.349 0.3 1 1216 131 131 GLY H H 8.157 0.020 1 1217 131 131 GLY HA2 H 3.933 0.020 2 1218 131 131 GLY HA3 H 4.058 0.020 2 1219 131 131 GLY CA C 45.772 0.3 1 1220 131 131 GLY N N 106.497 0.3 1 1221 132 132 MET H H 7.929 0.020 1 1222 132 132 MET HA H 4.473 0.020 1 1223 132 132 MET HB2 H 2.044 0.020 2 1224 132 132 MET HB3 H 2.151 0.020 2 1225 132 132 MET HG2 H 2.565 0.020 2 1226 132 132 MET HG3 H 2.658 0.020 2 1227 132 132 MET HE H 2.103 0.020 1 1228 132 132 MET CA C 55.973 0.3 1 1229 132 132 MET CB C 33.129 0.3 1 1230 132 132 MET CG C 32.267 0.3 1 1231 132 132 MET CE C 17.151 0.3 1 1232 132 132 MET N N 119.229 0.3 1 1233 133 133 ASN H H 8.334 0.020 1 1234 133 133 ASN HA H 4.741 0.020 1 1235 133 133 ASN HB2 H 2.741 0.020 2 1236 133 133 ASN HB3 H 2.829 0.020 2 1237 133 133 ASN HD21 H 7.608 0.020 1 1238 133 133 ASN HD22 H 6.919 0.020 1 1239 133 133 ASN CA C 53.368 0.3 1 1240 133 133 ASN CB C 39.349 0.3 1 1241 133 133 ASN N N 118.982 0.3 1 1242 133 133 ASN ND2 N 113.160 0.3 1 1243 134 134 ASP H H 8.282 0.020 1 1244 134 134 ASP HA H 4.643 0.020 1 1245 134 134 ASP HB2 H 2.628 0.020 2 1246 134 134 ASP HB3 H 2.722 0.020 2 1247 134 134 ASP CA C 54.507 0.3 1 1248 134 134 ASP CB C 41.283 0.3 1 1249 134 134 ASP N N 120.983 0.3 1 1250 135 135 VAL H H 8.080 0.020 1 1251 135 135 VAL HA H 4.197 0.020 1 1252 135 135 VAL HB H 2.160 0.020 1 1253 135 135 VAL HG1 H 0.938 0.020 2 1254 135 135 VAL HG2 H 0.945 0.020 2 1255 135 135 VAL CA C 62.327 0.3 1 1256 135 135 VAL CB C 32.714 0.3 1 1257 135 135 VAL CG1 C 20.364 0.3 1 1258 135 135 VAL CG2 C 21.325 0.3 1 1259 135 135 VAL N N 119.922 0.3 1 1260 136 136 SER H H 8.397 0.020 1 1261 136 136 SER HA H 4.459 0.020 1 1262 136 136 SER HB2 H 3.870 0.020 1 1263 136 136 SER HB3 H 3.870 0.020 1 1264 136 136 SER CA C 58.412 0.3 1 1265 136 136 SER CB C 64.068 0.3 1 1266 136 136 SER N N 119.994 0.3 1 1267 137 137 ALA H H 7.963 0.020 1 1268 137 137 ALA HA H 4.140 0.020 1 1269 137 137 ALA HB H 1.341 0.020 1 1270 137 137 ALA CA C 54.008 0.3 1 1271 137 137 ALA CB C 20.329 0.3 1 1272 137 137 ALA N N 131.905 0.3 1 stop_ save_