data_18261 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of a monomeric mutant (A72R) of major ampullate spidroin 1 N-terminal domain ; _BMRB_accession_number 18261 _BMRB_flat_file_name bmr18261.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 D. . 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" 719 "13C chemical shifts" 542 "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 18262 'mutant (A72R)' 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 A72R _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label A72R $A72R 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_A72R _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common A72R _Molecular_mass 14269.917 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 137 _Mol_residue_sequence ; GSGNSHTTPWTNPGLAENFM NSFMQGLSSMPGFTASQLDD MSTIAQSMVQSIQSLAAQGR TSPNKLQALNMRFASSMAEI 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 ARG 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 18262 Major_ampullate_spidroin_1 100.00 137 99.27 99.27 2.96e-89 BMRB 18480 Major_ampullate_spidroin_1 100.00 137 99.27 99.27 2.96e-89 PDB 2LPI "Nmr Structure Of A Monomeric Mutant (A72r) Of Major Ampullate Spidroin 1 N-Terminal Domain" 100.00 137 100.00 100.00 1.38e-90 PDB 2LPJ "Nmr Structure Of Major Ampullate Spidroin 1 N-Terminal Domain At Ph 7.2" 100.00 137 99.27 99.27 2.96e-89 PDB 2LTH "Nmr Structure Of Major Ampullate Spidroin 1 N-terminal Domain At Ph 5.5" 100.00 137 99.27 99.27 2.96e-89 PDB 3LR2 "Self-Assembly Of Spider Silk Proteins Is Controlled By A Ph-Sensitive Relay" 100.00 137 99.27 99.27 2.96e-89 PDB 3LR6 "Self-Assembly Of Spider Silk Proteins Is Controlled By A Ph- Relay" 100.00 137 98.54 99.27 2.41e-88 PDB 3LR8 "Self-Assembly Of Spider Silk Proteins Is Controlled By A Ph- Relay" 100.00 137 98.54 99.27 1.31e-88 PDB 3LRD "Self-Assembly Of Spider Silk Proteins Is Controlled By A Ph- Relay" 100.00 137 97.81 99.27 1.01e-87 PDB 4FBS "Structure Of Monomeric Nt From Euprosthenops Australis Major Ampullate Spidroin 1 (Masp1)" 100.00 137 100.00 100.00 1.38e-90 EMBL CAJ90517 "major ampullate spidroin 1 precursor [Euprosthenops australis]" 97.08 394 99.25 99.25 1.58e-88 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 $A72R 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 $A72R 'recombinant technology' . Escherichia coli BL21(DE3) 'not applicable' ; The plasmid for expression (pHisTrxHisNT(A72R)) encodes a His6 tag, thioredoxin, another His6 tag, a thrombin cleavage site, and finally the mutant N-terminal domain (NT(A72R)) 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 $A72R 1.4 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 20 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_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_8 _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' 0.064 0.005 M pH 7.0 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 HNCO' '3D HN(CA)CO' '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 A72R _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 45.200 0.3 1 2 4 4 ASN H H 7.981 0.020 1 3 4 4 ASN HA H 4.530 0.020 1 4 4 4 ASN HB2 H 2.662 0.020 2 5 4 4 ASN HB3 H 2.788 0.020 2 6 4 4 ASN C C 179.449 0.3 1 7 4 4 ASN CA C 54.803 0.3 1 8 4 4 ASN CB C 41.106 0.3 1 9 4 4 ASN N N 124.083 0.3 1 10 6 6 HIS HA H 4.693 0.020 1 11 6 6 HIS HB2 H 3.006 0.020 2 12 6 6 HIS HB3 H 3.108 0.020 2 13 6 6 HIS HD2 H 6.935 0.020 1 14 6 6 HIS HE1 H 7.746 0.020 1 15 6 6 HIS CA C 56.115 0.3 1 16 6 6 HIS CB C 31.011 0.3 1 17 6 6 HIS CD2 C 119.876 0.3 1 18 6 6 HIS CE1 C 138.551 0.3 1 19 7 7 THR H H 8.120 0.020 1 20 7 7 THR HA H 4.318 0.020 1 21 7 7 THR HB H 4.160 0.020 1 22 7 7 THR HG2 H 1.112 0.020 1 23 7 7 THR C C 173.970 0.3 1 24 7 7 THR CA C 62.099 0.3 1 25 7 7 THR CB C 69.779 0.3 1 26 7 7 THR CG2 C 21.805 0.3 1 27 7 7 THR N N 115.238 0.3 1 28 8 8 THR H H 7.977 0.020 1 29 8 8 THR HA H 4.146 0.020 1 30 8 8 THR HB H 3.639 0.020 1 31 8 8 THR HG2 H 1.148 0.020 1 32 8 8 THR C C 172.664 0.3 1 33 8 8 THR CA C 58.349 0.3 1 34 8 8 THR CB C 69.219 0.3 1 35 8 8 THR CG2 C 21.920 0.3 1 36 8 8 THR N N 115.713 0.3 1 37 9 9 PRO HA H 3.939 0.020 1 38 9 9 PRO HB2 H 0.632 0.020 2 39 9 9 PRO HB3 H 0.827 0.020 2 40 9 9 PRO HG2 H -0.767 0.020 2 41 9 9 PRO HG3 H -0.367 0.020 2 42 9 9 PRO HD2 H 1.778 0.020 2 43 9 9 PRO HD3 H 2.079 0.020 2 44 9 9 PRO CA C 62.965 0.3 1 45 9 9 PRO CB C 30.610 0.3 1 46 9 9 PRO CG C 25.396 0.3 1 47 9 9 PRO CD C 49.199 0.3 1 48 10 10 TRP H H 6.681 0.020 1 49 10 10 TRP HA H 4.899 0.020 1 50 10 10 TRP HB2 H 2.957 0.020 2 51 10 10 TRP HB3 H 3.400 0.020 2 52 10 10 TRP HD1 H 7.158 0.020 1 53 10 10 TRP HE1 H 10.960 0.020 1 54 10 10 TRP HE3 H 7.015 0.020 1 55 10 10 TRP HZ2 H 7.087 0.020 1 56 10 10 TRP HZ3 H 6.583 0.020 1 57 10 10 TRP HH2 H 6.379 0.020 1 58 10 10 TRP C C 175.817 0.3 1 59 10 10 TRP CA C 54.292 0.3 1 60 10 10 TRP CB C 31.219 0.3 1 61 10 10 TRP CD1 C 128.526 0.3 1 62 10 10 TRP CE3 C 121.402 0.3 1 63 10 10 TRP CZ2 C 114.082 0.3 1 64 10 10 TRP CZ3 C 119.965 0.3 1 65 10 10 TRP CH2 C 123.438 0.3 1 66 10 10 TRP N N 111.487 0.3 1 67 10 10 TRP NE1 N 130.531 0.3 1 68 11 11 THR H H 7.189 0.020 1 69 11 11 THR HA H 3.905 0.020 1 70 11 11 THR HB H 4.309 0.020 1 71 11 11 THR HG2 H 1.260 0.020 1 72 11 11 THR C C 173.970 0.3 1 73 11 11 THR CA C 63.937 0.3 1 74 11 11 THR CB C 69.242 0.3 1 75 11 11 THR CG2 C 22.216 0.3 1 76 11 11 THR N N 106.120 0.3 1 77 12 12 ASN H H 7.282 0.020 1 78 12 12 ASN HA H 5.115 0.020 1 79 12 12 ASN HB2 H 2.857 0.020 1 80 12 12 ASN HB3 H 2.857 0.020 1 81 12 12 ASN C C 172.889 0.3 1 82 12 12 ASN CA C 51.276 0.3 1 83 12 12 ASN CB C 40.474 0.3 1 84 12 12 ASN N N 116.403 0.3 1 85 13 13 PRO HA H 4.210 0.020 1 86 13 13 PRO HB2 H 2.152 0.020 1 87 13 13 PRO HB3 H 2.152 0.020 1 88 13 13 PRO HG2 H 1.921 0.020 2 89 13 13 PRO HG3 H 2.239 0.020 2 90 13 13 PRO HD2 H 3.803 0.020 2 91 13 13 PRO HD3 H 3.936 0.020 2 92 13 13 PRO CA C 65.516 0.3 1 93 13 13 PRO CB C 32.418 0.3 1 94 13 13 PRO CG C 27.784 0.3 1 95 13 13 PRO CD C 50.745 0.3 1 96 14 14 GLY H H 8.363 0.020 1 97 14 14 GLY HA2 H 3.897 0.020 2 98 14 14 GLY HA3 H 3.993 0.020 2 99 14 14 GLY C C 175.952 0.3 1 100 14 14 GLY CA C 47.073 0.3 1 101 14 14 GLY N N 108.796 0.3 1 102 15 15 LEU H H 7.890 0.020 1 103 15 15 LEU HA H 4.335 0.020 1 104 15 15 LEU HB2 H 1.603 0.020 2 105 15 15 LEU HB3 H 1.786 0.020 2 106 15 15 LEU HG H 1.617 0.020 1 107 15 15 LEU HD1 H 0.831 0.020 2 108 15 15 LEU HD2 H 0.983 0.020 2 109 15 15 LEU C C 178.564 0.3 1 110 15 15 LEU CA C 57.402 0.3 1 111 15 15 LEU CB C 41.600 0.3 1 112 15 15 LEU CG C 27.420 0.3 1 113 15 15 LEU CD1 C 25.699 0.3 1 114 15 15 LEU CD2 C 23.580 0.3 1 115 15 15 LEU N N 124.473 0.3 1 116 16 16 ALA H H 8.429 0.020 1 117 16 16 ALA HA H 4.000 0.020 1 118 16 16 ALA HB H 1.704 0.020 1 119 16 16 ALA C C 179.104 0.3 1 120 16 16 ALA CA C 56.360 0.3 1 121 16 16 ALA CB C 19.351 0.3 1 122 16 16 ALA N N 121.371 0.3 1 123 17 17 GLU H H 8.030 0.020 1 124 17 17 GLU HA H 3.964 0.020 1 125 17 17 GLU HB2 H 2.083 0.020 2 126 17 17 GLU HB3 H 2.199 0.020 2 127 17 17 GLU HG3 H 2.245 0.020 1 128 17 17 GLU C C 177.993 0.3 1 129 17 17 GLU CA C 59.543 0.3 1 130 17 17 GLU CB C 29.932 0.3 1 131 17 17 GLU CG C 35.848 0.3 1 132 17 17 GLU N N 117.199 0.3 1 133 18 18 ASN H H 8.075 0.020 1 134 18 18 ASN HA H 4.546 0.020 1 135 18 18 ASN HB2 H 2.892 0.020 2 136 18 18 ASN HB3 H 2.950 0.020 2 137 18 18 ASN HD21 H 7.630 0.020 1 138 18 18 ASN HD22 H 6.949 0.020 1 139 18 18 ASN C C 178.347 0.3 1 140 18 18 ASN CA C 56.226 0.3 1 141 18 18 ASN CB C 38.124 0.3 1 142 18 18 ASN N N 118.433 0.3 1 143 18 18 ASN ND2 N 112.022 0.3 1 144 19 19 PHE H H 9.623 0.020 1 145 19 19 PHE HA H 3.881 0.020 1 146 19 19 PHE HB2 H 2.901 0.020 2 147 19 19 PHE HB3 H 3.145 0.020 2 148 19 19 PHE HD1 H 6.620 0.020 1 149 19 19 PHE HD2 H 6.620 0.020 1 150 19 19 PHE HE1 H 6.042 0.020 1 151 19 19 PHE HE2 H 6.042 0.020 1 152 19 19 PHE HZ H 6.516 0.020 1 153 19 19 PHE C C 176.837 0.3 1 154 19 19 PHE CA C 62.230 0.3 1 155 19 19 PHE CB C 39.450 0.3 1 156 19 19 PHE CD1 C 131.266 0.3 1 157 19 19 PHE CD2 C 131.266 0.3 1 158 19 19 PHE CE1 C 130.509 0.3 1 159 19 19 PHE CE2 C 130.509 0.3 1 160 19 19 PHE CZ C 128.204 0.3 1 161 19 19 PHE N N 122.078 0.3 1 162 20 20 MET H H 8.865 0.020 1 163 20 20 MET HA H 4.424 0.020 1 164 20 20 MET HB2 H 2.120 0.020 2 165 20 20 MET HB3 H 2.377 0.020 2 166 20 20 MET HG2 H 2.756 0.020 2 167 20 20 MET HG3 H 2.921 0.020 2 168 20 20 MET HE H 1.784 0.020 1 169 20 20 MET C C 178.924 0.3 1 170 20 20 MET CA C 57.480 0.3 1 171 20 20 MET CB C 31.929 0.3 1 172 20 20 MET CG C 33.757 0.3 1 173 20 20 MET CE C 18.633 0.3 1 174 20 20 MET N N 118.264 0.3 1 175 21 21 ASN H H 8.453 0.020 1 176 21 21 ASN HA H 4.542 0.020 1 177 21 21 ASN HB2 H 2.831 0.020 2 178 21 21 ASN HB3 H 2.966 0.020 2 179 21 21 ASN HD21 H 7.727 0.020 1 180 21 21 ASN HD22 H 7.159 0.020 1 181 21 21 ASN C C 178.249 0.3 1 182 21 21 ASN CA C 56.305 0.3 1 183 21 21 ASN CB C 37.916 0.3 1 184 21 21 ASN N N 118.455 0.3 1 185 21 21 ASN ND2 N 112.474 0.3 1 186 22 22 SER H H 7.959 0.020 1 187 22 22 SER HA H 4.196 0.020 1 188 22 22 SER HB2 H 3.729 0.020 2 189 22 22 SER HB3 H 3.892 0.020 2 190 22 22 SER C C 178.143 0.3 1 191 22 22 SER CA C 62.256 0.3 1 192 22 22 SER CB C 62.870 0.3 1 193 22 22 SER N N 116.036 0.3 1 194 23 23 PHE H H 9.045 0.020 1 195 23 23 PHE HA H 4.005 0.020 1 196 23 23 PHE HB2 H 2.497 0.020 2 197 23 23 PHE HB3 H 3.182 0.020 2 198 23 23 PHE HD1 H 6.985 0.020 1 199 23 23 PHE HD2 H 6.985 0.020 1 200 23 23 PHE HE1 H 7.498 0.020 1 201 23 23 PHE HE2 H 7.498 0.020 1 202 23 23 PHE HZ H 7.231 0.020 1 203 23 23 PHE C C 175.652 0.3 1 204 23 23 PHE CA C 60.525 0.3 1 205 23 23 PHE CB C 38.899 0.3 1 206 23 23 PHE CD1 C 131.807 0.3 1 207 23 23 PHE CD2 C 131.807 0.3 1 208 23 23 PHE CE1 C 131.397 0.3 1 209 23 23 PHE CE2 C 131.397 0.3 1 210 23 23 PHE CZ C 129.697 0.3 1 211 23 23 PHE N N 124.987 0.3 1 212 24 24 MET H H 8.302 0.020 1 213 24 24 MET HA H 4.040 0.020 1 214 24 24 MET HB2 H 1.960 0.020 2 215 24 24 MET HB3 H 2.185 0.020 2 216 24 24 MET HG2 H 2.553 0.020 2 217 24 24 MET HG3 H 2.857 0.020 2 218 24 24 MET HE H 1.624 0.020 1 219 24 24 MET C C 179.797 0.3 1 220 24 24 MET CA C 56.047 0.3 1 221 24 24 MET CB C 30.308 0.3 1 222 24 24 MET CG C 31.434 0.3 1 223 24 24 MET CE C 16.803 0.3 1 224 24 24 MET N N 117.260 0.3 1 225 25 25 GLN H H 8.038 0.020 1 226 25 25 GLN HA H 3.985 0.020 1 227 25 25 GLN HB2 H 2.134 0.020 1 228 25 25 GLN HB3 H 2.134 0.020 1 229 25 25 GLN HG2 H 2.350 0.020 2 230 25 25 GLN HG3 H 2.473 0.020 2 231 25 25 GLN C C 179.870 0.3 1 232 25 25 GLN CA C 59.136 0.3 1 233 25 25 GLN CB C 28.234 0.3 1 234 25 25 GLN CG C 33.895 0.3 1 235 25 25 GLN N N 120.167 0.3 1 236 26 26 GLY H H 8.095 0.020 1 237 26 26 GLY HA2 H 3.867 0.020 2 238 26 26 GLY HA3 H 4.071 0.020 2 239 26 26 GLY C C 176.387 0.3 1 240 26 26 GLY CA C 46.911 0.3 1 241 26 26 GLY N N 107.636 0.3 1 242 27 27 LEU H H 8.369 0.020 1 243 27 27 LEU HA H 3.783 0.020 1 244 27 27 LEU HB2 H 0.953 0.020 2 245 27 27 LEU HB3 H 1.163 0.020 2 246 27 27 LEU HG H 1.084 0.020 1 247 27 27 LEU HD1 H 0.212 0.020 2 248 27 27 LEU HD2 H 0.415 0.020 2 249 27 27 LEU C C 178.564 0.3 1 250 27 27 LEU CA C 57.262 0.3 1 251 27 27 LEU CB C 42.076 0.3 1 252 27 27 LEU CG C 26.033 0.3 1 253 27 27 LEU CD1 C 25.265 0.3 1 254 27 27 LEU CD2 C 24.803 0.3 1 255 27 27 LEU N N 122.877 0.3 1 256 28 28 SER H H 7.527 0.020 1 257 28 28 SER HA H 4.138 0.020 1 258 28 28 SER HB2 H 3.946 0.020 2 259 28 28 SER HB3 H 3.986 0.020 2 260 28 28 SER C C 174.421 0.3 1 261 28 28 SER CA C 61.153 0.3 1 262 28 28 SER CB C 63.320 0.3 1 263 28 28 SER N N 109.474 0.3 1 264 29 29 SER H H 7.449 0.020 1 265 29 29 SER HA H 4.734 0.020 1 266 29 29 SER HB2 H 3.949 0.020 2 267 29 29 SER HB3 H 4.052 0.020 2 268 29 29 SER C C 173.970 0.3 1 269 29 29 SER CA C 57.927 0.3 1 270 29 29 SER CB C 64.500 0.3 1 271 29 29 SER N N 114.550 0.3 1 272 30 30 MET H H 7.674 0.020 1 273 30 30 MET HA H 4.952 0.020 1 274 30 30 MET HB2 H 2.202 0.020 2 275 30 30 MET HB3 H 2.413 0.020 2 276 30 30 MET HG2 H 2.790 0.020 2 277 30 30 MET HG3 H 2.870 0.020 2 278 30 30 MET HE H 2.055 0.020 1 279 30 30 MET C C 174.195 0.3 1 280 30 30 MET CA C 53.638 0.3 1 281 30 30 MET CB C 32.305 0.3 1 282 30 30 MET CG C 33.436 0.3 1 283 30 30 MET CE C 18.122 0.3 1 284 30 30 MET N N 122.420 0.3 1 285 31 31 PRO HA H 4.669 0.020 1 286 31 31 PRO HB2 H 1.800 0.020 2 287 31 31 PRO HB3 H 2.320 0.020 2 288 31 31 PRO HG2 H 1.912 0.020 2 289 31 31 PRO HG3 H 2.079 0.020 2 290 31 31 PRO HD2 H 3.743 0.020 2 291 31 31 PRO HD3 H 3.855 0.020 2 292 31 31 PRO CA C 62.880 0.3 1 293 31 31 PRO CB C 32.742 0.3 1 294 31 31 PRO CG C 27.396 0.3 1 295 31 31 PRO CD C 50.486 0.3 1 296 32 32 GLY H H 8.415 0.020 1 297 32 32 GLY HA2 H 3.307 0.020 2 298 32 32 GLY HA3 H 3.963 0.020 2 299 32 32 GLY C C 172.454 0.3 1 300 32 32 GLY CA C 45.608 0.3 1 301 32 32 GLY N N 106.222 0.3 1 302 33 33 PHE H H 7.871 0.020 1 303 33 33 PHE HA H 5.167 0.020 1 304 33 33 PHE HB2 H 2.902 0.020 2 305 33 33 PHE HB3 H 2.979 0.020 2 306 33 33 PHE HD1 H 7.153 0.020 1 307 33 33 PHE HD2 H 7.153 0.020 1 308 33 33 PHE HE1 H 7.118 0.020 1 309 33 33 PHE HE2 H 7.118 0.020 1 310 33 33 PHE HZ H 7.077 0.020 1 311 33 33 PHE C C 176.387 0.3 1 312 33 33 PHE CA C 56.750 0.3 1 313 33 33 PHE CB C 42.080 0.3 1 314 33 33 PHE CD1 C 132.431 0.3 1 315 33 33 PHE CD2 C 132.431 0.3 1 316 33 33 PHE CE1 C 130.301 0.3 1 317 33 33 PHE CE2 C 130.301 0.3 1 318 33 33 PHE CZ C 128.287 0.3 1 319 33 33 PHE N N 116.404 0.3 1 320 34 34 THR H H 8.899 0.020 1 321 34 34 THR HA H 4.545 0.020 1 322 34 34 THR HB H 4.066 0.020 1 323 34 34 THR HG2 H 1.228 0.020 1 324 34 34 THR C C 175.066 0.3 1 325 34 34 THR CA C 60.339 0.3 1 326 34 34 THR CB C 70.381 0.3 1 327 34 34 THR CG2 C 21.911 0.3 1 328 34 34 THR N N 113.684 0.3 1 329 35 35 ALA H H 8.864 0.020 1 330 35 35 ALA HA H 4.092 0.020 1 331 35 35 ALA HB H 1.520 0.020 1 332 35 35 ALA C C 180.755 0.3 1 333 35 35 ALA CA C 55.827 0.3 1 334 35 35 ALA CB C 18.098 0.3 1 335 35 35 ALA N N 122.927 0.3 1 336 36 36 SER H H 8.389 0.020 1 337 36 36 SER HA H 4.276 0.020 1 338 36 36 SER HB2 H 3.910 0.020 2 339 36 36 SER HB3 H 3.970 0.020 2 340 36 36 SER C C 177.033 0.3 1 341 36 36 SER CA C 61.403 0.3 1 342 36 36 SER CB C 62.371 0.3 1 343 36 36 SER N N 112.708 0.3 1 344 37 37 GLN H H 7.621 0.020 1 345 37 37 GLN HA H 4.272 0.020 1 346 37 37 GLN HB2 H 1.908 0.020 2 347 37 37 GLN HB3 H 2.685 0.020 2 348 37 37 GLN HG2 H 2.560 0.020 2 349 37 37 GLN HG3 H 2.627 0.020 2 350 37 37 GLN HE21 H 7.510 0.020 1 351 37 37 GLN HE22 H 6.807 0.020 1 352 37 37 GLN C C 179.149 0.3 1 353 37 37 GLN CA C 58.638 0.3 1 354 37 37 GLN CB C 29.123 0.3 1 355 37 37 GLN CG C 35.196 0.3 1 356 37 37 GLN N N 121.595 0.3 1 357 37 37 GLN NE2 N 110.844 0.3 1 358 38 38 LEU H H 8.341 0.020 1 359 38 38 LEU HA H 3.838 0.020 1 360 38 38 LEU HB2 H 1.383 0.020 2 361 38 38 LEU HB3 H 1.963 0.020 2 362 38 38 LEU HG H 1.686 0.020 1 363 38 38 LEU HD1 H 0.472 0.020 2 364 38 38 LEU HD2 H 0.848 0.020 2 365 38 38 LEU C C 179.675 0.3 1 366 38 38 LEU CA C 57.929 0.3 1 367 38 38 LEU CB C 40.918 0.3 1 368 38 38 LEU CG C 26.985 0.3 1 369 38 38 LEU CD1 C 22.744 0.3 1 370 38 38 LEU CD2 C 25.706 0.3 1 371 38 38 LEU N N 119.852 0.3 1 372 39 39 ASP H H 7.955 0.020 1 373 39 39 ASP HA H 4.439 0.020 1 374 39 39 ASP HB2 H 2.792 0.020 2 375 39 39 ASP HB3 H 2.885 0.020 2 376 39 39 ASP C C 179.224 0.3 1 377 39 39 ASP CA C 57.710 0.3 1 378 39 39 ASP CB C 40.245 0.3 1 379 39 39 ASP N N 122.065 0.3 1 380 40 40 ASP H H 8.022 0.020 1 381 40 40 ASP HA H 4.483 0.020 1 382 40 40 ASP HB2 H 2.649 0.020 2 383 40 40 ASP HB3 H 2.902 0.020 2 384 40 40 ASP C C 179.600 0.3 1 385 40 40 ASP CA C 57.745 0.3 1 386 40 40 ASP CB C 40.190 0.3 1 387 40 40 ASP N N 121.957 0.3 1 388 41 41 MET H H 8.668 0.020 1 389 41 41 MET HA H 4.204 0.020 1 390 41 41 MET HB2 H 1.985 0.020 2 391 41 41 MET HB3 H 2.232 0.020 2 392 41 41 MET HG2 H 2.318 0.020 2 393 41 41 MET HG3 H 2.548 0.020 2 394 41 41 MET HE H 1.725 0.020 1 395 41 41 MET C C 177.693 0.3 1 396 41 41 MET CA C 57.634 0.3 1 397 41 41 MET CB C 31.422 0.3 1 398 41 41 MET CG C 33.221 0.3 1 399 41 41 MET CE C 17.179 0.3 1 400 41 41 MET N N 121.160 0.3 1 401 42 42 SER H H 8.375 0.020 1 402 42 42 SER HA H 4.304 0.020 1 403 42 42 SER HB2 H 4.158 0.020 1 404 42 42 SER HB3 H 4.158 0.020 1 405 42 42 SER C C 177.483 0.3 1 406 42 42 SER CA C 62.075 0.3 1 407 42 42 SER CB C 62.765 0.3 1 408 42 42 SER N N 116.421 0.3 1 409 43 43 THR H H 7.928 0.020 1 410 43 43 THR HA H 4.042 0.020 1 411 43 43 THR HB H 4.439 0.020 1 412 43 43 THR HG2 H 1.279 0.020 1 413 43 43 THR C C 177.258 0.3 1 414 43 43 THR CA C 66.584 0.3 1 415 43 43 THR CB C 68.490 0.3 1 416 43 43 THR CG2 C 22.250 0.3 1 417 43 43 THR N N 118.797 0.3 1 418 44 44 ILE H H 7.863 0.020 1 419 44 44 ILE HA H 3.930 0.020 1 420 44 44 ILE HB H 2.249 0.020 1 421 44 44 ILE HG12 H 1.302 0.020 2 422 44 44 ILE HG13 H 1.826 0.020 2 423 44 44 ILE HG2 H 1.098 0.020 1 424 44 44 ILE HD1 H 0.851 0.020 1 425 44 44 ILE C C 178.564 0.3 1 426 44 44 ILE CA C 64.483 0.3 1 427 44 44 ILE CB C 38.015 0.3 1 428 44 44 ILE CG1 C 28.575 0.3 1 429 44 44 ILE CG2 C 18.064 0.3 1 430 44 44 ILE CD1 C 14.286 0.3 1 431 44 44 ILE N N 122.960 0.3 1 432 45 45 ALA H H 8.853 0.020 1 433 45 45 ALA HA H 4.122 0.020 1 434 45 45 ALA HB H 1.746 0.020 1 435 45 45 ALA C C 179.404 0.3 1 436 45 45 ALA CA C 56.009 0.3 1 437 45 45 ALA CB C 18.908 0.3 1 438 45 45 ALA N N 124.792 0.3 1 439 46 46 GLN H H 8.238 0.020 1 440 46 46 GLN HA H 4.068 0.020 1 441 46 46 GLN HB2 H 2.207 0.020 1 442 46 46 GLN HB3 H 2.207 0.020 1 443 46 46 GLN HG2 H 2.447 0.020 2 444 46 46 GLN HG3 H 2.550 0.020 2 445 46 46 GLN HE21 H 7.475 0.020 1 446 46 46 GLN HE22 H 6.816 0.020 1 447 46 46 GLN C C 179.014 0.3 1 448 46 46 GLN CA C 58.903 0.3 1 449 46 46 GLN CB C 28.250 0.3 1 450 46 46 GLN CG C 34.142 0.3 1 451 46 46 GLN N N 116.307 0.3 1 452 46 46 GLN NE2 N 111.690 0.3 1 453 47 47 SER H H 8.223 0.020 1 454 47 47 SER HA H 4.261 0.020 1 455 47 47 SER HB2 H 4.001 0.020 2 456 47 47 SER HB3 H 4.049 0.020 2 457 47 47 SER C C 177.483 0.3 1 458 47 47 SER CA C 61.526 0.3 1 459 47 47 SER CB C 62.842 0.3 1 460 47 47 SER N N 115.959 0.3 1 461 48 48 MET H H 8.245 0.020 1 462 48 48 MET HA H 4.110 0.020 1 463 48 48 MET HB2 H 1.813 0.020 2 464 48 48 MET HB3 H 2.157 0.020 2 465 48 48 MET HG3 H 2.033 0.020 1 466 48 48 MET HE H 0.963 0.020 1 467 48 48 MET C C 177.798 0.3 1 468 48 48 MET CA C 57.531 0.3 1 469 48 48 MET CB C 31.169 0.3 1 470 48 48 MET CG C 32.290 0.3 1 471 48 48 MET CE C 16.435 0.3 1 472 48 48 MET N N 121.963 0.3 1 473 49 49 VAL H H 7.809 0.020 1 474 49 49 VAL HA H 3.300 0.020 1 475 49 49 VAL HB H 2.224 0.020 1 476 49 49 VAL HG1 H 0.920 0.020 2 477 49 49 VAL HG2 H 1.064 0.020 2 478 49 49 VAL C C 177.910 0.3 1 479 49 49 VAL CA C 67.811 0.3 1 480 49 49 VAL CB C 31.370 0.3 1 481 49 49 VAL CG1 C 21.494 0.3 1 482 49 49 VAL CG2 C 23.743 0.3 1 483 49 49 VAL N N 119.045 0.3 1 484 50 50 GLN H H 8.225 0.020 1 485 50 50 GLN HA H 4.091 0.020 1 486 50 50 GLN HB2 H 2.191 0.020 1 487 50 50 GLN HB3 H 2.191 0.020 1 488 50 50 GLN HG2 H 2.465 0.020 2 489 50 50 GLN HG3 H 2.553 0.020 2 490 50 50 GLN HE21 H 7.408 0.020 1 491 50 50 GLN HE22 H 6.892 0.020 1 492 50 50 GLN C C 179.449 0.3 1 493 50 50 GLN CA C 59.056 0.3 1 494 50 50 GLN CB C 28.020 0.3 1 495 50 50 GLN CG C 34.165 0.3 1 496 50 50 GLN N N 118.357 0.3 1 497 50 50 GLN NE2 N 111.771 0.3 1 498 51 51 SER H H 8.328 0.020 1 499 51 51 SER HA H 4.235 0.020 1 500 51 51 SER HB2 H 3.810 0.020 1 501 51 51 SER HB3 H 3.810 0.020 1 502 51 51 SER C C 176.374 0.3 1 503 51 51 SER CA C 62.752 0.3 1 504 51 51 SER CB C 62.963 0.3 1 505 51 51 SER N N 117.253 0.3 1 506 52 52 ILE H H 8.147 0.020 1 507 52 52 ILE HA H 3.599 0.020 1 508 52 52 ILE HB H 1.914 0.020 1 509 52 52 ILE HG12 H 1.081 0.020 2 510 52 52 ILE HG13 H 1.578 0.020 2 511 52 52 ILE HG2 H 0.863 0.020 1 512 52 52 ILE HD1 H 0.601 0.020 1 513 52 52 ILE C C 178.684 0.3 1 514 52 52 ILE CA C 64.736 0.3 1 515 52 52 ILE CB C 37.838 0.3 1 516 52 52 ILE CG1 C 29.774 0.3 1 517 52 52 ILE CG2 C 17.575 0.3 1 518 52 52 ILE CD1 C 14.381 0.3 1 519 52 52 ILE N N 123.114 0.3 1 520 53 53 GLN H H 8.583 0.020 1 521 53 53 GLN HA H 3.946 0.020 1 522 53 53 GLN HB2 H 2.071 0.020 2 523 53 53 GLN HB3 H 2.341 0.020 2 524 53 53 GLN HG2 H 2.395 0.020 2 525 53 53 GLN HG3 H 2.624 0.020 2 526 53 53 GLN HE21 H 7.285 0.020 1 527 53 53 GLN HE22 H 6.836 0.020 1 528 53 53 GLN C C 179.014 0.3 1 529 53 53 GLN CA C 59.501 0.3 1 530 53 53 GLN CB C 27.901 0.3 1 531 53 53 GLN CG C 34.108 0.3 1 532 53 53 GLN N N 120.011 0.3 1 533 53 53 GLN NE2 N 110.573 0.3 1 534 54 54 SER H H 8.271 0.020 1 535 54 54 SER HA H 4.302 0.020 1 536 54 54 SER HB2 H 3.986 0.020 2 537 54 54 SER HB3 H 4.032 0.020 2 538 54 54 SER C C 176.822 0.3 1 539 54 54 SER CA C 61.492 0.3 1 540 54 54 SER CB C 62.880 0.3 1 541 54 54 SER N N 115.479 0.3 1 542 55 55 LEU H H 7.974 0.020 1 543 55 55 LEU HA H 4.068 0.020 1 544 55 55 LEU HB2 H 1.472 0.020 2 545 55 55 LEU HB3 H 1.832 0.020 2 546 55 55 LEU HG H 1.819 0.020 1 547 55 55 LEU HD1 H 0.821 0.020 2 548 55 55 LEU HD2 H 0.852 0.020 2 549 55 55 LEU C C 179.434 0.3 1 550 55 55 LEU CA C 57.793 0.3 1 551 55 55 LEU CB C 42.245 0.3 1 552 55 55 LEU CG C 26.767 0.3 1 553 55 55 LEU CD1 C 25.896 0.3 1 554 55 55 LEU CD2 C 23.785 0.3 1 555 55 55 LEU N N 121.519 0.3 1 556 56 56 ALA H H 8.032 0.020 1 557 56 56 ALA HA H 4.228 0.020 1 558 56 56 ALA HB H 1.529 0.020 1 559 56 56 ALA C C 180.530 0.3 1 560 56 56 ALA CA C 54.331 0.3 1 561 56 56 ALA CB C 18.075 0.3 1 562 56 56 ALA N N 121.040 0.3 1 563 57 57 ALA H H 8.030 0.020 1 564 57 57 ALA HA H 4.219 0.020 1 565 57 57 ALA HB H 1.576 0.020 1 566 57 57 ALA C C 179.344 0.3 1 567 57 57 ALA CA C 54.446 0.3 1 568 57 57 ALA CB C 18.470 0.3 1 569 57 57 ALA N N 121.325 0.3 1 570 58 58 GLN H H 7.751 0.020 1 571 58 58 GLN HA H 4.356 0.020 1 572 58 58 GLN HB2 H 2.053 0.020 2 573 58 58 GLN HB3 H 2.286 0.020 2 574 58 58 GLN HG2 H 2.441 0.020 2 575 58 58 GLN HG3 H 2.613 0.020 2 576 58 58 GLN HE21 H 7.322 0.020 1 577 58 58 GLN HE22 H 6.825 0.020 1 578 58 58 GLN C C 176.612 0.3 1 579 58 58 GLN CA C 55.957 0.3 1 580 58 58 GLN CB C 29.767 0.3 1 581 58 58 GLN CG C 34.193 0.3 1 582 58 58 GLN N N 114.257 0.3 1 583 58 58 GLN NE2 N 111.332 0.3 1 584 59 59 GLY H H 7.910 0.020 1 585 59 59 GLY HA2 H 3.975 0.020 2 586 59 59 GLY HA3 H 4.137 0.020 2 587 59 59 GLY C C 174.856 0.3 1 588 59 59 GLY CA C 46.197 0.3 1 589 59 59 GLY N N 108.304 0.3 1 590 60 60 ARG H H 8.108 0.020 1 591 60 60 ARG HA H 4.553 0.020 1 592 60 60 ARG HB2 H 1.645 0.020 2 593 60 60 ARG HB3 H 2.038 0.020 2 594 60 60 ARG HG2 H 1.598 0.020 2 595 60 60 ARG HG3 H 1.647 0.020 2 596 60 60 ARG HD2 H 3.220 0.020 1 597 60 60 ARG HD3 H 3.220 0.020 1 598 60 60 ARG C C 175.847 0.3 1 599 60 60 ARG CA C 55.658 0.3 1 600 60 60 ARG CB C 31.714 0.3 1 601 60 60 ARG CG C 27.402 0.3 1 602 60 60 ARG CD C 43.555 0.3 1 603 60 60 ARG N N 118.258 0.3 1 604 61 61 THR H H 7.970 0.020 1 605 61 61 THR HA H 4.785 0.020 1 606 61 61 THR HB H 4.090 0.020 1 607 61 61 THR HG2 H 1.203 0.020 1 608 61 61 THR C C 173.654 0.3 1 609 61 61 THR CA C 63.140 0.3 1 610 61 61 THR CB C 68.602 0.3 1 611 61 61 THR CG2 C 22.400 0.3 1 612 61 61 THR N N 115.924 0.3 1 613 62 62 SER H H 7.788 0.020 1 614 62 62 SER HA H 4.902 0.020 1 615 62 62 SER HB2 H 3.973 0.020 2 616 62 62 SER HB3 H 4.268 0.020 2 617 62 62 SER C C 173.207 0.3 1 618 62 62 SER CA C 56.193 0.3 1 619 62 62 SER CB C 63.781 0.3 1 620 62 62 SER N N 119.666 0.3 1 621 63 63 PRO HA H 4.313 0.020 1 622 63 63 PRO HB2 H 2.039 0.020 2 623 63 63 PRO HB3 H 2.468 0.020 2 624 63 63 PRO HG2 H 2.083 0.020 2 625 63 63 PRO HG3 H 2.223 0.020 2 626 63 63 PRO HD2 H 3.969 0.020 1 627 63 63 PRO HD3 H 3.969 0.020 1 628 63 63 PRO CA C 65.746 0.3 1 629 63 63 PRO CB C 32.147 0.3 1 630 63 63 PRO CG C 27.923 0.3 1 631 63 63 PRO CD C 50.757 0.3 1 632 64 64 ASN HA H 4.550 0.020 1 633 64 64 ASN HB2 H 2.833 0.020 1 634 64 64 ASN HB3 H 2.833 0.020 1 635 64 64 ASN CA C 56.202 0.3 1 636 64 64 ASN CB C 38.000 0.3 1 637 65 65 LYS H H 7.770 0.020 1 638 65 65 LYS HA H 4.197 0.020 1 639 65 65 LYS HB2 H 1.890 0.020 2 640 65 65 LYS HB3 H 1.978 0.020 2 641 65 65 LYS HG2 H 1.561 0.020 1 642 65 65 LYS HG3 H 1.561 0.020 1 643 65 65 LYS HD2 H 1.754 0.020 1 644 65 65 LYS HD3 H 1.754 0.020 1 645 65 65 LYS HE2 H 2.992 0.020 1 646 65 65 LYS HE3 H 2.992 0.020 1 647 65 65 LYS C C 178.999 0.3 1 648 65 65 LYS CA C 58.250 0.3 1 649 65 65 LYS CB C 32.498 0.3 1 650 65 65 LYS CG C 25.451 0.3 1 651 65 65 LYS CD C 28.790 0.3 1 652 65 65 LYS CE C 42.367 0.3 1 653 65 65 LYS N N 120.530 0.3 1 654 66 66 LEU H H 7.932 0.020 1 655 66 66 LEU HA H 4.070 0.020 1 656 66 66 LEU HB2 H 1.612 0.020 2 657 66 66 LEU HB3 H 2.008 0.020 2 658 66 66 LEU HG H 1.802 0.020 1 659 66 66 LEU HD1 H 0.858 0.020 2 660 66 66 LEU HD2 H 0.880 0.020 2 661 66 66 LEU C C 178.928 0.3 1 662 66 66 LEU CA C 57.928 0.3 1 663 66 66 LEU CB C 41.329 0.3 1 664 66 66 LEU CG C 26.971 0.3 1 665 66 66 LEU CD1 C 22.927 0.3 1 666 66 66 LEU CD2 C 25.674 0.3 1 667 66 66 LEU N N 118.804 0.3 1 668 67 67 GLN H H 8.160 0.020 1 669 67 67 GLN HA H 4.224 0.020 1 670 67 67 GLN HB2 H 2.228 0.020 1 671 67 67 GLN HB3 H 2.228 0.020 1 672 67 67 GLN HG2 H 2.519 0.020 1 673 67 67 GLN HG3 H 2.519 0.020 1 674 67 67 GLN HE21 H 7.460 0.020 1 675 67 67 GLN HE22 H 7.117 0.020 1 676 67 67 GLN C C 178.789 0.3 1 677 67 67 GLN CA C 58.862 0.3 1 678 67 67 GLN CB C 28.052 0.3 1 679 67 67 GLN CG C 33.757 0.3 1 680 67 67 GLN N N 119.307 0.3 1 681 67 67 GLN NE2 N 111.493 0.3 1 682 68 68 ALA H H 7.844 0.020 1 683 68 68 ALA HA H 4.190 0.020 1 684 68 68 ALA HB H 1.549 0.020 1 685 68 68 ALA C C 180.320 0.3 1 686 68 68 ALA CA C 55.282 0.3 1 687 68 68 ALA CB C 18.251 0.3 1 688 68 68 ALA N N 122.124 0.3 1 689 69 69 LEU H H 7.819 0.020 1 690 69 69 LEU HA H 3.912 0.020 1 691 69 69 LEU HB2 H 0.772 0.020 2 692 69 69 LEU HB3 H 1.736 0.020 2 693 69 69 LEU HG H 1.638 0.020 1 694 69 69 LEU HD1 H 0.557 0.020 2 695 69 69 LEU HD2 H 0.605 0.020 2 696 69 69 LEU C C 178.864 0.3 1 697 69 69 LEU CA C 57.904 0.3 1 698 69 69 LEU CB C 41.052 0.3 1 699 69 69 LEU CG C 26.712 0.3 1 700 69 69 LEU CD1 C 23.015 0.3 1 701 69 69 LEU CD2 C 26.079 0.3 1 702 69 69 LEU N N 119.481 0.3 1 703 70 70 ASN H H 8.265 0.020 1 704 70 70 ASN HA H 4.553 0.020 1 705 70 70 ASN HB2 H 2.789 0.020 2 706 70 70 ASN HB3 H 3.209 0.020 2 707 70 70 ASN HD21 H 7.752 0.020 1 708 70 70 ASN HD22 H 6.446 0.020 1 709 70 70 ASN C C 177.483 0.3 1 710 70 70 ASN CA C 57.125 0.3 1 711 70 70 ASN CB C 38.392 0.3 1 712 70 70 ASN N N 119.633 0.3 1 713 70 70 ASN ND2 N 108.716 0.3 1 714 71 71 MET H H 8.098 0.020 1 715 71 71 MET HA H 4.201 0.020 1 716 71 71 MET HB2 H 2.332 0.020 1 717 71 71 MET HB3 H 2.332 0.020 1 718 71 71 MET HG2 H 2.647 0.020 2 719 71 71 MET HG3 H 2.931 0.020 2 720 71 71 MET HE H 2.078 0.020 1 721 71 71 MET C C 178.279 0.3 1 722 71 71 MET CA C 59.445 0.3 1 723 71 71 MET CB C 32.313 0.3 1 724 71 71 MET CG C 32.610 0.3 1 725 71 71 MET CE C 17.166 0.3 1 726 71 71 MET N N 118.024 0.3 1 727 72 72 ARG H H 8.292 0.020 1 728 72 72 ARG HA H 3.981 0.020 1 729 72 72 ARG HB2 H 1.909 0.020 2 730 72 72 ARG HB3 H 1.971 0.020 2 731 72 72 ARG HG2 H 1.583 0.020 2 732 72 72 ARG HG3 H 1.696 0.020 2 733 72 72 ARG HD2 H 3.091 0.020 1 734 72 72 ARG HD3 H 3.091 0.020 1 735 72 72 ARG C C 179.059 0.3 1 736 72 72 ARG CA C 59.058 0.3 1 737 72 72 ARG CB C 30.120 0.3 1 738 72 72 ARG CG C 26.786 0.3 1 739 72 72 ARG CD C 43.456 0.3 1 740 72 72 ARG N N 121.985 0.3 1 741 73 73 PHE H H 8.703 0.020 1 742 73 73 PHE HA H 4.529 0.020 1 743 73 73 PHE HB2 H 3.385 0.020 2 744 73 73 PHE HB3 H 3.589 0.020 2 745 73 73 PHE HD1 H 7.313 0.020 1 746 73 73 PHE HD2 H 7.313 0.020 1 747 73 73 PHE HE1 H 7.184 0.020 1 748 73 73 PHE HE2 H 7.184 0.020 1 749 73 73 PHE HZ H 6.808 0.020 1 750 73 73 PHE C C 177.258 0.3 1 751 73 73 PHE CA C 59.248 0.3 1 752 73 73 PHE CB C 39.527 0.3 1 753 73 73 PHE CD1 C 131.021 0.3 1 754 73 73 PHE CD2 C 131.021 0.3 1 755 73 73 PHE CE1 C 131.237 0.3 1 756 73 73 PHE CE2 C 131.237 0.3 1 757 73 73 PHE CZ C 129.711 0.3 1 758 73 73 PHE N N 122.085 0.3 1 759 74 74 ALA H H 8.598 0.020 1 760 74 74 ALA HA H 3.764 0.020 1 761 74 74 ALA HB H 1.621 0.020 1 762 74 74 ALA C C 179.374 0.3 1 763 74 74 ALA CA C 55.324 0.3 1 764 74 74 ALA CB C 20.509 0.3 1 765 74 74 ALA N N 119.273 0.3 1 766 75 75 SER H H 8.780 0.020 1 767 75 75 SER HA H 3.636 0.020 1 768 75 75 SER HB2 H 3.159 0.020 2 769 75 75 SER HB3 H 3.226 0.020 2 770 75 75 SER CA C 61.936 0.3 1 771 75 75 SER CB C 61.869 0.3 1 772 75 75 SER N N 113.611 0.3 1 773 76 76 SER H H 8.210 0.020 1 774 76 76 SER HA H 4.310 0.020 1 775 76 76 SER HB2 H 3.879 0.020 1 776 76 76 SER CA C 62.536 0.3 1 777 76 76 SER CB C 62.943 0.3 1 778 76 76 SER N N 119.013 0.3 1 779 77 77 MET H H 8.005 0.020 1 780 77 77 MET HA H 4.027 0.020 1 781 77 77 MET HB2 H 1.692 0.020 2 782 77 77 MET HB3 H 2.219 0.020 2 783 77 77 MET HG2 H 2.113 0.020 2 784 77 77 MET HG3 H 2.422 0.020 2 785 77 77 MET HE H 1.148 0.020 1 786 77 77 MET C C 178.354 0.3 1 787 77 77 MET CA C 59.954 0.3 1 788 77 77 MET CB C 34.616 0.3 1 789 77 77 MET CG C 32.208 0.3 1 790 77 77 MET CE C 16.177 0.3 1 791 77 77 MET N N 120.105 0.3 1 792 78 78 ALA H H 8.550 0.020 1 793 78 78 ALA HA H 3.933 0.020 1 794 78 78 ALA HB H 1.707 0.020 1 795 78 78 ALA C C 178.354 0.3 1 796 78 78 ALA CA C 55.427 0.3 1 797 78 78 ALA CB C 20.344 0.3 1 798 78 78 ALA N N 121.530 0.3 1 799 79 79 GLU H H 7.737 0.020 1 800 79 79 GLU HA H 3.919 0.020 1 801 79 79 GLU HB2 H 2.138 0.020 1 802 79 79 GLU HB3 H 2.138 0.020 1 803 79 79 GLU HG2 H 2.203 0.020 2 804 79 79 GLU HG3 H 2.448 0.020 2 805 79 79 GLU C C 178.894 0.3 1 806 79 79 GLU CA C 59.445 0.3 1 807 79 79 GLU CB C 29.895 0.3 1 808 79 79 GLU CG C 36.353 0.3 1 809 79 79 GLU N N 117.137 0.3 1 810 80 80 ILE H H 7.239 0.020 1 811 80 80 ILE HA H 3.932 0.020 1 812 80 80 ILE HB H 2.085 0.020 1 813 80 80 ILE HG12 H 1.396 0.020 2 814 80 80 ILE HG13 H 1.719 0.020 2 815 80 80 ILE HG2 H 1.091 0.020 1 816 80 80 ILE HD1 H 0.873 0.020 1 817 80 80 ILE C C 179.014 0.3 1 818 80 80 ILE CA C 63.727 0.3 1 819 80 80 ILE CB C 38.208 0.3 1 820 80 80 ILE CG1 C 28.731 0.3 1 821 80 80 ILE CG2 C 17.992 0.3 1 822 80 80 ILE CD1 C 13.995 0.3 1 823 80 80 ILE N N 118.063 0.3 1 824 81 81 ALA H H 8.495 0.020 1 825 81 81 ALA HA H 3.961 0.020 1 826 81 81 ALA HB H 1.345 0.020 1 827 81 81 ALA C C 177.258 0.3 1 828 81 81 ALA CA C 54.668 0.3 1 829 81 81 ALA CB C 17.887 0.3 1 830 81 81 ALA N N 121.494 0.3 1 831 82 82 ALA H H 8.034 0.020 1 832 82 82 ALA HA H 4.316 0.020 1 833 82 82 ALA HB H 1.512 0.020 1 834 82 82 ALA C C 177.693 0.3 1 835 82 82 ALA CA C 52.630 0.3 1 836 82 82 ALA CB C 19.224 0.3 1 837 82 82 ALA N N 116.416 0.3 1 838 83 83 SER H H 7.437 0.020 1 839 83 83 SER HA H 4.299 0.020 1 840 83 83 SER HB2 H 4.024 0.020 2 841 83 83 SER HB3 H 4.130 0.020 2 842 83 83 SER C C 174.856 0.3 1 843 83 83 SER CA C 59.329 0.3 1 844 83 83 SER CB C 63.943 0.3 1 845 83 83 SER N N 112.672 0.3 1 846 84 84 GLU H H 8.245 0.020 1 847 84 84 GLU HA H 4.420 0.020 1 848 84 84 GLU HB2 H 1.982 0.020 2 849 84 84 GLU HB3 H 2.158 0.020 2 850 84 84 GLU HG2 H 2.301 0.020 1 851 84 84 GLU HG3 H 2.301 0.020 1 852 84 84 GLU C C 176.597 0.3 1 853 84 84 GLU CA C 56.586 0.3 1 854 84 84 GLU CB C 30.648 0.3 1 855 84 84 GLU CG C 36.498 0.3 1 856 84 84 GLU N N 122.890 0.3 1 857 85 85 GLU H H 8.477 0.020 1 858 85 85 GLU HA H 4.285 0.020 1 859 85 85 GLU HB2 H 1.949 0.020 2 860 85 85 GLU HB3 H 2.062 0.020 2 861 85 85 GLU HG2 H 2.271 0.020 2 862 85 85 GLU HG3 H 2.294 0.020 2 863 85 85 GLU C C 177.258 0.3 1 864 85 85 GLU CA C 57.128 0.3 1 865 85 85 GLU CB C 30.121 0.3 1 866 85 85 GLU CG C 36.387 0.3 1 867 85 85 GLU N N 122.062 0.3 1 868 86 86 GLY H H 8.563 0.020 1 869 86 86 GLY HA2 H 3.793 0.020 2 870 86 86 GLY HA3 H 4.147 0.020 2 871 86 86 GLY C C 174.856 0.3 1 872 86 86 GLY CA C 45.654 0.3 1 873 86 86 GLY N N 110.431 0.3 1 874 87 87 GLY H H 8.274 0.020 1 875 87 87 GLY HA2 H 3.911 0.020 1 876 87 87 GLY HA3 H 3.911 0.020 1 877 87 87 GLY C C 174.436 0.3 1 878 87 87 GLY CA C 45.396 0.3 1 879 87 87 GLY N N 108.508 0.3 1 880 88 88 GLY H H 8.105 0.020 1 881 88 88 GLY HA2 H 3.871 0.020 2 882 88 88 GLY HA3 H 4.064 0.020 2 883 88 88 GLY C C 173.325 0.3 1 884 88 88 GLY CA C 44.814 0.3 1 885 88 88 GLY N N 107.821 0.3 1 886 89 89 SER H H 8.476 0.020 1 887 89 89 SER HA H 4.582 0.020 1 888 89 89 SER HB2 H 3.981 0.020 2 889 89 89 SER HB3 H 4.217 0.020 2 890 89 89 SER C C 175.066 0.3 1 891 89 89 SER CA C 57.256 0.3 1 892 89 89 SER CB C 65.130 0.3 1 893 89 89 SER N N 115.747 0.3 1 894 90 90 LEU H H 8.860 0.020 1 895 90 90 LEU HA H 4.106 0.020 1 896 90 90 LEU HB2 H 1.675 0.020 2 897 90 90 LEU HB3 H 1.820 0.020 2 898 90 90 LEU HG H 1.656 0.020 1 899 90 90 LEU HD1 H 0.809 0.020 2 900 90 90 LEU HD2 H 0.946 0.020 2 901 90 90 LEU C C 179.434 0.3 1 902 90 90 LEU CA C 58.434 0.3 1 903 90 90 LEU CB C 41.377 0.3 1 904 90 90 LEU CG C 27.046 0.3 1 905 90 90 LEU CD1 C 23.671 0.3 1 906 90 90 LEU CD2 C 26.044 0.3 1 907 90 90 LEU N N 124.735 0.3 1 908 91 91 SER H H 8.537 0.020 1 909 91 91 SER C C 177.325 0.3 1 910 91 91 SER CA C 61.261 0.3 1 911 91 91 SER CB C 62.010 0.3 1 912 91 91 SER N N 113.851 0.3 1 913 92 92 THR H H 7.795 0.020 1 914 92 92 THR HA H 3.993 0.020 1 915 92 92 THR HB H 4.222 0.020 1 916 92 92 THR HG2 H 1.140 0.020 1 917 92 92 THR C C 176.162 0.3 1 918 92 92 THR CA C 66.467 0.3 1 919 92 92 THR CB C 68.285 0.3 1 920 92 92 THR CG2 C 21.825 0.3 1 921 92 92 THR N N 120.889 0.3 1 922 93 93 LYS H H 8.098 0.020 1 923 93 93 LYS HA H 3.798 0.020 1 924 93 93 LYS HB2 H 1.473 0.020 2 925 93 93 LYS HB3 H 1.996 0.020 2 926 93 93 LYS HG2 H 0.151 0.020 2 927 93 93 LYS HG3 H 1.294 0.020 2 928 93 93 LYS HD2 H 1.232 0.020 2 929 93 93 LYS HD3 H 1.425 0.020 2 930 93 93 LYS HE2 H 2.702 0.020 2 931 93 93 LYS HE3 H 2.895 0.020 2 932 93 93 LYS CA C 61.044 0.3 1 933 93 93 LYS CB C 33.470 0.3 1 934 93 93 LYS CG C 26.177 0.3 1 935 93 93 LYS CD C 30.446 0.3 1 936 93 93 LYS CE C 42.219 0.3 1 937 93 93 LYS N N 120.210 0.3 1 938 94 94 THR H H 8.891 0.020 1 939 94 94 THR HA H 3.936 0.020 1 940 94 94 THR HB H 4.269 0.020 1 941 94 94 THR HG2 H 1.234 0.020 1 942 94 94 THR C C 177.033 0.3 1 943 94 94 THR CA C 66.974 0.3 1 944 94 94 THR CB C 68.013 0.3 1 945 94 94 THR CG2 C 22.064 0.3 1 946 94 94 THR N N 111.485 0.3 1 947 95 95 SER H H 8.118 0.020 1 948 95 95 SER HA H 4.394 0.020 1 949 95 95 SER HB2 H 4.107 0.020 2 950 95 95 SER HB3 H 4.170 0.020 2 951 95 95 SER C C 177.828 0.3 1 952 95 95 SER CA C 61.990 0.3 1 953 95 95 SER CB C 62.580 0.3 1 954 95 95 SER N N 118.938 0.3 1 955 96 96 SER H H 8.603 0.020 1 956 96 96 SER HA H 4.457 0.020 1 957 96 96 SER HB2 H 3.995 0.020 1 958 96 96 SER HB3 H 3.995 0.020 1 959 96 96 SER CA C 62.695 0.3 1 960 96 96 SER CB C 62.796 0.3 1 961 96 96 SER N N 121.520 0.3 1 962 97 97 ILE H H 8.516 0.020 1 963 97 97 ILE HA H 3.792 0.020 1 964 97 97 ILE HB H 2.148 0.020 1 965 97 97 ILE HG12 H 1.148 0.020 2 966 97 97 ILE HG13 H 2.265 0.020 2 967 97 97 ILE HG2 H 1.034 0.020 1 968 97 97 ILE HD1 H 1.028 0.020 1 969 97 97 ILE C C 177.693 0.3 1 970 97 97 ILE CA C 66.722 0.3 1 971 97 97 ILE CB C 38.645 0.3 1 972 97 97 ILE CG1 C 30.369 0.3 1 973 97 97 ILE CG2 C 17.050 0.3 1 974 97 97 ILE CD1 C 14.297 0.3 1 975 97 97 ILE N N 122.420 0.3 1 976 98 98 ALA H H 8.437 0.020 1 977 98 98 ALA HA H 4.063 0.020 1 978 98 98 ALA HB H 1.641 0.020 1 979 98 98 ALA C C 180.740 0.3 1 980 98 98 ALA CA C 56.158 0.3 1 981 98 98 ALA CB C 18.347 0.3 1 982 98 98 ALA N N 122.031 0.3 1 983 99 99 SER H H 8.611 0.020 1 984 99 99 SER HA H 4.369 0.020 1 985 99 99 SER HB2 H 4.065 0.020 2 986 99 99 SER HB3 H 4.182 0.020 2 987 99 99 SER C C 177.168 0.3 1 988 99 99 SER CA C 61.959 0.3 1 989 99 99 SER CB C 63.160 0.3 1 990 99 99 SER N N 115.676 0.3 1 991 100 100 ALA H H 8.973 0.020 1 992 100 100 ALA HA H 4.243 0.020 1 993 100 100 ALA HB H 1.586 0.020 1 994 100 100 ALA C C 181.851 0.3 1 995 100 100 ALA CA C 55.321 0.3 1 996 100 100 ALA CB C 18.479 0.3 1 997 100 100 ALA N N 124.275 0.3 1 998 101 101 MET H H 9.072 0.020 1 999 101 101 MET HA H 4.063 0.020 1 1000 101 101 MET HB2 H 2.180 0.020 2 1001 101 101 MET HB3 H 2.690 0.020 2 1002 101 101 MET HG2 H 2.157 0.020 2 1003 101 101 MET HG3 H 3.252 0.020 2 1004 101 101 MET HE H 1.978 0.020 1 1005 101 101 MET C C 177.483 0.3 1 1006 101 101 MET CA C 60.999 0.3 1 1007 101 101 MET CB C 34.583 0.3 1 1008 101 101 MET CG C 35.540 0.3 1 1009 101 101 MET CE C 18.181 0.3 1 1010 101 101 MET N N 118.986 0.3 1 1011 102 102 SER H H 8.673 0.020 1 1012 102 102 SER HA H 4.370 0.020 1 1013 102 102 SER HB2 H 4.186 0.020 2 1014 102 102 SER HB3 H 4.253 0.020 2 1015 102 102 SER C C 176.357 0.3 1 1016 102 102 SER CA C 63.278 0.3 1 1017 102 102 SER CB C 62.523 0.3 1 1018 102 102 SER N N 116.650 0.3 1 1019 103 103 ASN H H 8.098 0.020 1 1020 103 103 ASN HA H 4.477 0.020 1 1021 103 103 ASN HB2 H 2.820 0.020 1 1022 103 103 ASN HB3 H 2.820 0.020 1 1023 103 103 ASN HD21 H 7.794 0.020 1 1024 103 103 ASN HD22 H 6.912 0.020 1 1025 103 103 ASN C C 176.603 0.3 1 1026 103 103 ASN CA C 56.564 0.3 1 1027 103 103 ASN CB C 38.362 0.3 1 1028 103 103 ASN N N 118.060 0.3 1 1029 103 103 ASN ND2 N 113.879 0.3 1 1030 104 104 ALA H H 7.919 0.020 1 1031 104 104 ALA HA H 4.255 0.020 1 1032 104 104 ALA HB H 0.860 0.020 1 1033 104 104 ALA C C 181.701 0.3 1 1034 104 104 ALA CA C 54.815 0.3 1 1035 104 104 ALA CB C 18.177 0.3 1 1036 104 104 ALA N N 122.235 0.3 1 1037 105 105 PHE H H 8.615 0.020 1 1038 105 105 PHE HA H 4.401 0.020 1 1039 105 105 PHE HB2 H 3.295 0.020 2 1040 105 105 PHE HB3 H 3.695 0.020 2 1041 105 105 PHE HD1 H 7.578 0.020 1 1042 105 105 PHE HD2 H 7.578 0.020 1 1043 105 105 PHE HE1 H 7.176 0.020 1 1044 105 105 PHE HE2 H 7.176 0.020 1 1045 105 105 PHE C C 179.224 0.3 1 1046 105 105 PHE CA C 63.744 0.3 1 1047 105 105 PHE CB C 39.417 0.3 1 1048 105 105 PHE CD1 C 132.855 0.3 1 1049 105 105 PHE CD2 C 132.855 0.3 1 1050 105 105 PHE CE1 C 131.531 0.3 1 1051 105 105 PHE CE2 C 131.531 0.3 1 1052 105 105 PHE N N 119.159 0.3 1 1053 106 106 LEU H H 8.259 0.020 1 1054 106 106 LEU HA H 3.741 0.020 1 1055 106 106 LEU HB2 H 1.591 0.020 2 1056 106 106 LEU HB3 H 2.011 0.020 2 1057 106 106 LEU HG H 1.724 0.020 1 1058 106 106 LEU HD1 H 0.805 0.020 2 1059 106 106 LEU HD2 H 0.903 0.020 2 1060 106 106 LEU C C 179.074 0.3 1 1061 106 106 LEU CA C 59.086 0.3 1 1062 106 106 LEU CB C 41.265 0.3 1 1063 106 106 LEU CG C 26.711 0.3 1 1064 106 106 LEU CD1 C 23.100 0.3 1 1065 106 106 LEU CD2 C 24.998 0.3 1 1066 106 106 LEU N N 121.765 0.3 1 1067 107 107 GLN H H 8.176 0.020 1 1068 107 107 GLN HA H 4.189 0.020 1 1069 107 107 GLN HB2 H 2.038 0.020 2 1070 107 107 GLN HB3 H 2.243 0.020 2 1071 107 107 GLN HG2 H 2.487 0.020 1 1072 107 107 GLN HG3 H 2.487 0.020 1 1073 107 107 GLN HE21 H 7.343 0.020 1 1074 107 107 GLN HE22 H 6.866 0.020 1 1075 107 107 GLN C C 176.822 0.3 1 1076 107 107 GLN CA C 57.461 0.3 1 1077 107 107 GLN CB C 29.393 0.3 1 1078 107 107 GLN CG C 33.920 0.3 1 1079 107 107 GLN N N 114.755 0.3 1 1080 107 107 GLN NE2 N 112.071 0.3 1 1081 108 108 THR H H 7.740 0.020 1 1082 108 108 THR HA H 4.517 0.020 1 1083 108 108 THR HB H 4.196 0.020 1 1084 108 108 THR HG2 H 1.232 0.020 1 1085 108 108 THR C C 175.952 0.3 1 1086 108 108 THR CA C 62.526 0.3 1 1087 108 108 THR CB C 70.320 0.3 1 1088 108 108 THR CG2 C 22.036 0.3 1 1089 108 108 THR N N 108.074 0.3 1 1090 109 109 THR H H 8.869 0.020 1 1091 109 109 THR HA H 4.620 0.020 1 1092 109 109 THR HB H 4.472 0.020 1 1093 109 109 THR HG2 H 1.386 0.020 1 1094 109 109 THR C C 176.162 0.3 1 1095 109 109 THR CA C 62.255 0.3 1 1096 109 109 THR CB C 70.768 0.3 1 1097 109 109 THR CG2 C 22.508 0.3 1 1098 109 109 THR N N 113.029 0.3 1 1099 110 110 GLY H H 8.298 0.020 1 1100 110 110 GLY HA2 H 3.957 0.020 2 1101 110 110 GLY HA3 H 4.420 0.020 2 1102 110 110 GLY C C 172.889 0.3 1 1103 110 110 GLY CA C 45.555 0.3 1 1104 110 110 GLY N N 109.433 0.3 1 1105 111 111 VAL H H 7.786 0.020 1 1106 111 111 VAL HA H 4.266 0.020 1 1107 111 111 VAL HB H 1.822 0.020 1 1108 111 111 VAL HG1 H 0.762 0.020 2 1109 111 111 VAL HG2 H 0.802 0.020 2 1110 111 111 VAL C C 174.421 0.3 1 1111 111 111 VAL CA C 60.783 0.3 1 1112 111 111 VAL CB C 35.394 0.3 1 1113 111 111 VAL CG1 C 20.913 0.3 1 1114 111 111 VAL CG2 C 20.486 0.3 1 1115 111 111 VAL N N 119.167 0.3 1 1116 112 112 VAL H H 8.721 0.020 1 1117 112 112 VAL HA H 3.251 0.020 1 1118 112 112 VAL HB H 1.986 0.020 1 1119 112 112 VAL HG1 H 0.862 0.020 2 1120 112 112 VAL HG2 H 1.140 0.020 2 1121 112 112 VAL C C 174.646 0.3 1 1122 112 112 VAL CA C 64.409 0.3 1 1123 112 112 VAL CB C 32.626 0.3 1 1124 112 112 VAL CG1 C 22.296 0.3 1 1125 112 112 VAL CG2 C 22.100 0.3 1 1126 112 112 VAL N N 124.920 0.3 1 1127 113 113 ASN HA H 4.505 0.020 1 1128 113 113 ASN HB2 H 1.835 0.020 2 1129 113 113 ASN HB3 H 1.978 0.020 2 1130 113 113 ASN HD21 H 6.925 0.020 1 1131 113 113 ASN HD22 H 6.654 0.020 1 1132 113 113 ASN CA C 50.080 0.3 1 1133 113 113 ASN CB C 36.910 0.3 1 1134 113 113 ASN ND2 N 110.366 0.3 1 1135 114 114 GLN H H 8.368 0.020 1 1136 114 114 GLN HA H 3.944 0.020 1 1137 114 114 GLN HB2 H 2.055 0.020 2 1138 114 114 GLN HB3 H 2.177 0.020 2 1139 114 114 GLN HG2 H 2.335 0.020 2 1140 114 114 GLN HG3 H 2.414 0.020 2 1141 114 114 GLN HE21 H 7.408 0.020 1 1142 114 114 GLN HE22 H 6.892 0.020 1 1143 114 114 GLN C C 174.811 0.3 1 1144 114 114 GLN CA C 59.348 0.3 1 1145 114 114 GLN CB C 26.505 0.3 1 1146 114 114 GLN CG C 33.673 0.3 1 1147 114 114 GLN N N 123.939 0.3 1 1148 114 114 GLN NE2 N 112.947 0.3 1 1149 115 115 PRO HA H 4.243 0.020 1 1150 115 115 PRO HB2 H 1.809 0.020 2 1151 115 115 PRO HB3 H 2.341 0.020 2 1152 115 115 PRO HG2 H 1.888 0.020 2 1153 115 115 PRO HG3 H 2.123 0.020 2 1154 115 115 PRO HD2 H 3.747 0.020 2 1155 115 115 PRO HD3 H 3.991 0.020 2 1156 115 115 PRO CA C 66.602 0.3 1 1157 115 115 PRO CB C 31.215 0.3 1 1158 115 115 PRO CG C 28.605 0.3 1 1159 115 115 PRO CD C 50.543 0.3 1 1160 116 116 PHE H H 7.249 0.020 1 1161 116 116 PHE HA H 4.209 0.020 1 1162 116 116 PHE HB2 H 2.799 0.020 2 1163 116 116 PHE HB3 H 3.017 0.020 2 1164 116 116 PHE HD1 H 7.273 0.020 1 1165 116 116 PHE HD2 H 7.273 0.020 1 1166 116 116 PHE HE1 H 7.252 0.020 1 1167 116 116 PHE HE2 H 7.252 0.020 1 1168 116 116 PHE HZ H 6.373 0.020 1 1169 116 116 PHE C C 176.597 0.3 1 1170 116 116 PHE CA C 61.261 0.3 1 1171 116 116 PHE CB C 39.506 0.3 1 1172 116 116 PHE CD1 C 131.669 0.3 1 1173 116 116 PHE CD2 C 131.669 0.3 1 1174 116 116 PHE CE1 C 131.711 0.3 1 1175 116 116 PHE CE2 C 131.711 0.3 1 1176 116 116 PHE CZ C 129.944 0.3 1 1177 116 116 PHE N N 117.612 0.3 1 1178 117 117 ILE H H 7.652 0.020 1 1179 117 117 ILE HA H 3.537 0.020 1 1180 117 117 ILE HB H 2.070 0.020 1 1181 117 117 ILE HG12 H 1.340 0.020 2 1182 117 117 ILE HG13 H 2.299 0.020 2 1183 117 117 ILE HG2 H 1.098 0.020 1 1184 117 117 ILE HD1 H 1.078 0.020 1 1185 117 117 ILE C C 178.789 0.3 1 1186 117 117 ILE CA C 65.677 0.3 1 1187 117 117 ILE CB C 38.125 0.3 1 1188 117 117 ILE CG1 C 29.716 0.3 1 1189 117 117 ILE CG2 C 17.548 0.3 1 1190 117 117 ILE CD1 C 14.624 0.3 1 1191 117 117 ILE N N 119.233 0.3 1 1192 118 118 ASN H H 8.975 0.020 1 1193 118 118 ASN HA H 4.304 0.020 1 1194 118 118 ASN HB2 H 2.852 0.020 2 1195 118 118 ASN HB3 H 2.902 0.020 2 1196 118 118 ASN HD21 H 7.707 0.020 1 1197 118 118 ASN HD22 H 7.009 0.020 1 1198 118 118 ASN C C 177.033 0.3 1 1199 118 118 ASN CA C 55.716 0.3 1 1200 118 118 ASN CB C 37.423 0.3 1 1201 118 118 ASN N N 119.875 0.3 1 1202 118 118 ASN ND2 N 111.043 0.3 1 1203 119 119 GLU H H 8.120 0.020 1 1204 119 119 GLU HA H 4.026 0.020 1 1205 119 119 GLU HB2 H 2.023 0.020 2 1206 119 119 GLU HB3 H 2.093 0.020 2 1207 119 119 GLU HG2 H 2.100 0.020 2 1208 119 119 GLU HG3 H 2.260 0.020 2 1209 119 119 GLU C C 178.564 0.3 1 1210 119 119 GLU CA C 59.426 0.3 1 1211 119 119 GLU CB C 29.646 0.3 1 1212 119 119 GLU CG C 36.064 0.3 1 1213 119 119 GLU N N 121.029 0.3 1 1214 120 120 ILE H H 8.077 0.020 1 1215 120 120 ILE HA H 3.734 0.020 1 1216 120 120 ILE HB H 1.909 0.020 1 1217 120 120 ILE HG12 H 0.944 0.020 2 1218 120 120 ILE HG13 H 1.158 0.020 2 1219 120 120 ILE HG2 H 0.724 0.020 1 1220 120 120 ILE HD1 H 0.735 0.020 1 1221 120 120 ILE C C 178.279 0.3 1 1222 120 120 ILE CA C 62.756 0.3 1 1223 120 120 ILE CB C 35.645 0.3 1 1224 120 120 ILE CG1 C 28.143 0.3 1 1225 120 120 ILE CG2 C 18.188 0.3 1 1226 120 120 ILE CD1 C 9.905 0.3 1 1227 120 120 ILE N N 117.654 0.3 1 1228 121 121 THR H H 8.640 0.020 1 1229 121 121 THR HA H 3.753 0.020 1 1230 121 121 THR HB H 4.226 0.020 1 1231 121 121 THR HG2 H 1.293 0.020 1 1232 121 121 THR C C 177.258 0.3 1 1233 121 121 THR CA C 67.090 0.3 1 1234 121 121 THR CB C 68.254 0.3 1 1235 121 121 THR CG2 C 22.347 0.3 1 1236 121 121 THR N N 112.585 0.3 1 1237 122 122 GLN H H 8.111 0.020 1 1238 122 122 GLN HA H 4.091 0.020 1 1239 122 122 GLN HB2 H 2.135 0.020 2 1240 122 122 GLN HB3 H 2.232 0.020 2 1241 122 122 GLN HG2 H 2.378 0.020 2 1242 122 122 GLN HG3 H 2.458 0.020 2 1243 122 122 GLN C C 179.014 0.3 1 1244 122 122 GLN CA C 59.192 0.3 1 1245 122 122 GLN CB C 28.020 0.3 1 1246 122 122 GLN CG C 34.045 0.3 1 1247 122 122 GLN N N 123.063 0.3 1 1248 123 123 LEU H H 8.131 0.020 1 1249 123 123 LEU HA H 3.841 0.020 1 1250 123 123 LEU HB2 H 1.133 0.020 2 1251 123 123 LEU HB3 H 1.994 0.020 2 1252 123 123 LEU HG H 1.939 0.020 1 1253 123 123 LEU HD1 H 0.772 0.020 2 1254 123 123 LEU HD2 H 0.873 0.020 2 1255 123 123 LEU C C 178.354 0.3 1 1256 123 123 LEU CA C 58.005 0.3 1 1257 123 123 LEU CB C 42.580 0.3 1 1258 123 123 LEU CG C 26.583 0.3 1 1259 123 123 LEU CD1 C 22.712 0.3 1 1260 123 123 LEU CD2 C 25.887 0.3 1 1261 123 123 LEU N N 120.494 0.3 1 1262 124 124 VAL H H 8.732 0.020 1 1263 124 124 VAL HA H 3.560 0.020 1 1264 124 124 VAL HB H 2.195 0.020 1 1265 124 124 VAL HG1 H 0.761 0.020 2 1266 124 124 VAL HG2 H 1.214 0.020 2 1267 124 124 VAL C C 177.453 0.3 1 1268 124 124 VAL CA C 67.297 0.3 1 1269 124 124 VAL CB C 31.526 0.3 1 1270 124 124 VAL CG1 C 21.153 0.3 1 1271 124 124 VAL CG2 C 23.799 0.3 1 1272 124 124 VAL N N 118.543 0.3 1 1273 125 125 SER H H 7.863 0.020 1 1274 125 125 SER HA H 4.044 0.020 1 1275 125 125 SER HB2 H 3.932 0.020 2 1276 125 125 SER HB3 H 4.010 0.020 2 1277 125 125 SER C C 175.937 0.3 1 1278 125 125 SER CA C 62.356 0.3 1 1279 125 125 SER CB C 62.890 0.3 1 1280 125 125 SER N N 112.449 0.3 1 1281 126 126 MET H H 8.033 0.020 1 1282 126 126 MET HA H 4.051 0.020 1 1283 126 126 MET HB2 H 2.009 0.020 2 1284 126 126 MET HB3 H 2.055 0.020 2 1285 126 126 MET HG2 H 2.548 0.020 2 1286 126 126 MET HG3 H 2.862 0.020 2 1287 126 126 MET HE H 1.845 0.020 1 1288 126 126 MET C C 179.254 0.3 1 1289 126 126 MET CA C 58.939 0.3 1 1290 126 126 MET CB C 32.625 0.3 1 1291 126 126 MET CG C 31.582 0.3 1 1292 126 126 MET CE C 15.580 0.3 1 1293 126 126 MET N N 120.797 0.3 1 1294 127 127 PHE H H 8.753 0.020 1 1295 127 127 PHE HA H 4.398 0.020 1 1296 127 127 PHE HB2 H 2.921 0.020 2 1297 127 127 PHE HB3 H 3.213 0.020 2 1298 127 127 PHE HD1 H 6.975 0.020 1 1299 127 127 PHE HD2 H 6.975 0.020 1 1300 127 127 PHE HE1 H 7.121 0.020 1 1301 127 127 PHE HE2 H 7.121 0.020 1 1302 127 127 PHE HZ H 7.117 0.020 1 1303 127 127 PHE C C 178.128 0.3 1 1304 127 127 PHE CA C 59.991 0.3 1 1305 127 127 PHE CB C 38.584 0.3 1 1306 127 127 PHE CD1 C 131.215 0.3 1 1307 127 127 PHE CD2 C 131.215 0.3 1 1308 127 127 PHE CE1 C 131.086 0.3 1 1309 127 127 PHE CE2 C 131.086 0.3 1 1310 127 127 PHE CZ C 129.715 0.3 1 1311 127 127 PHE N N 118.244 0.3 1 1312 128 128 ALA H H 8.681 0.020 1 1313 128 128 ALA HA H 4.152 0.020 1 1314 128 128 ALA HB H 1.528 0.020 1 1315 128 128 ALA C C 178.789 0.3 1 1316 128 128 ALA CA C 54.570 0.3 1 1317 128 128 ALA CB C 19.373 0.3 1 1318 128 128 ALA N N 120.518 0.3 1 1319 129 129 GLN H H 7.835 0.020 1 1320 129 129 GLN HA H 4.197 0.020 1 1321 129 129 GLN HB2 H 2.134 0.020 2 1322 129 129 GLN HB3 H 2.198 0.020 2 1323 129 129 GLN HG2 H 2.359 0.020 2 1324 129 129 GLN HG3 H 2.540 0.020 2 1325 129 129 GLN HE21 H 7.270 0.020 1 1326 129 129 GLN HE22 H 6.816 0.020 1 1327 129 129 GLN C C 177.258 0.3 1 1328 129 129 GLN CA C 57.519 0.3 1 1329 129 129 GLN CB C 29.271 0.3 1 1330 129 129 GLN CG C 34.625 0.3 1 1331 129 129 GLN N N 115.315 0.3 1 1332 129 129 GLN NE2 N 111.510 0.3 1 1333 130 130 ALA H H 7.758 0.020 1 1334 130 130 ALA HA H 4.285 0.020 1 1335 130 130 ALA HB H 1.532 0.020 1 1336 130 130 ALA C C 178.564 0.3 1 1337 130 130 ALA CA C 53.823 0.3 1 1338 130 130 ALA CB C 19.058 0.3 1 1339 130 130 ALA N N 121.556 0.3 1 1340 131 131 GLY H H 8.222 0.020 1 1341 131 131 GLY HA2 H 3.879 0.020 2 1342 131 131 GLY HA3 H 4.093 0.020 2 1343 131 131 GLY C C 173.970 0.3 1 1344 131 131 GLY CA C 45.702 0.3 1 1345 131 131 GLY N N 105.780 0.3 1 1346 132 132 MET H H 7.763 0.020 1 1347 132 132 MET HA H 4.540 0.020 1 1348 132 132 MET HB2 H 2.047 0.020 2 1349 132 132 MET HB3 H 2.182 0.020 2 1350 132 132 MET HG2 H 2.571 0.020 2 1351 132 132 MET HG3 H 2.683 0.020 2 1352 132 132 MET HE H 2.111 0.020 1 1353 132 132 MET C C 175.952 0.3 1 1354 132 132 MET CA C 55.611 0.3 1 1355 132 132 MET CB C 33.473 0.3 1 1356 132 132 MET CG C 32.226 0.3 1 1357 132 132 MET CE C 17.167 0.3 1 1358 132 132 MET N N 118.358 0.3 1 1359 133 133 ASN H H 8.289 0.020 1 1360 133 133 ASN HA H 4.725 0.020 1 1361 133 133 ASN HB2 H 2.750 0.020 2 1362 133 133 ASN HB3 H 2.832 0.020 2 1363 133 133 ASN HD21 H 7.626 0.020 1 1364 133 133 ASN HD22 H 6.892 0.020 1 1365 133 133 ASN C C 174.646 0.3 1 1366 133 133 ASN CA C 53.512 0.3 1 1367 133 133 ASN CB C 39.301 0.3 1 1368 133 133 ASN N N 119.002 0.3 1 1369 133 133 ASN ND2 N 112.841 0.3 1 1370 134 134 ASP H H 8.364 0.020 1 1371 134 134 ASP HA H 4.659 0.020 1 1372 134 134 ASP HB2 H 2.622 0.020 2 1373 134 134 ASP HB3 H 2.725 0.020 2 1374 134 134 ASP C C 176.162 0.3 1 1375 134 134 ASP CA C 54.379 0.3 1 1376 134 134 ASP CB C 41.291 0.3 1 1377 134 134 ASP N N 120.907 0.3 1 1378 135 135 VAL H H 8.118 0.020 1 1379 135 135 VAL HA H 4.214 0.020 1 1380 135 135 VAL HB H 2.167 0.020 1 1381 135 135 VAL HG1 H 0.941 0.020 2 1382 135 135 VAL HG2 H 0.950 0.020 2 1383 135 135 VAL C C 176.162 0.3 1 1384 135 135 VAL CA C 62.157 0.3 1 1385 135 135 VAL CB C 32.644 0.3 1 1386 135 135 VAL CG1 C 20.344 0.3 1 1387 135 135 VAL CG2 C 21.398 0.3 1 1388 135 135 VAL N N 119.971 0.3 1 1389 136 136 SER H H 8.410 0.020 1 1390 136 136 SER HA H 4.462 0.020 1 1391 136 136 SER HB2 H 3.879 0.020 1 1392 136 136 SER HB3 H 3.879 0.020 1 1393 136 136 SER C C 173.325 0.3 1 1394 136 136 SER CA C 58.342 0.3 1 1395 136 136 SER CB C 64.041 0.3 1 1396 136 136 SER N N 119.918 0.3 1 1397 137 137 ALA H H 7.945 0.020 1 1398 137 137 ALA HA H 4.149 0.020 1 1399 137 137 ALA HB H 1.346 0.020 1 1400 137 137 ALA C C 182.512 0.3 1 1401 137 137 ALA CA C 53.973 0.3 1 1402 137 137 ALA CB C 20.337 0.3 1 1403 137 137 ALA N N 131.689 0.3 1 stop_ save_