data_50353 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N chemical shift assignment of NTD MaSp2 from Nephila clavipes ; _BMRB_accession_number 50353 _BMRB_flat_file_name bmr50353.str _Entry_type original _Submission_date 2020-06-23 _Accession_date 2020-06-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; This is nearly complete of 1H, 13C, 15N chemical assignment of N terminal domain of Major Ampullate Spidroin 2 from Nephila clavipes. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Oktaviani 'Nur Alia' . . 2 Malay 'Ali D' . . 3 Matsugami Akimasa . . 4 Hayashi Fumiaki . . 5 Numata Keiji . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 721 "13C chemical shifts" 573 "15N chemical shifts" 143 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-11 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 17148 'N-terminal domain of Nephila clavipes major ampulate spidroin 1' 18262 'NMR structure of major ampullate spidroin 1 N-terminal domain at pH 7.2' stop_ _Original_release_date 2020-06-23 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Nearly complete 1H, 13C and 15N chemical shift assignment of monomeric form of N-terminal domain of Nephila clavipes major ampullate spidroin 2 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32767002 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Oktaviani 'Nur Alia' . . 2 Malay 'Ali D' . . 3 Matsugami Akimasa . . 4 Hayashi Fumiaki . . 5 Numata Keiji . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . loop_ _Keyword 'Spider silk, N-terminal domain, Major Ampullate Spidroin 2, Dragline Silk' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'N-terminal domain of Major Ampullate Spidroin 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'N-terminal domain of Major Ampullate Spidroin 2' $entity_1 stop_ _System_molecular_weight 14463 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Required for self assembly of major ampullate spidroin 2' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 138 _Mol_residue_sequence ; GSHMAQARSPWSDTATADAF IQNFLAAVSGSGAFTSDQLD DMSTIGDTIMSAMDKMARSN KSSQHKLQALNMAFASSMAE IAAVEQGGMSMAVKTNAIVD GLNSAFYMTTGAANPQFVNE MRSLISMISAASANEVSY ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 ALA 6 GLN 7 ALA 8 ARG 9 SER 10 PRO 11 TRP 12 SER 13 ASP 14 THR 15 ALA 16 THR 17 ALA 18 ASP 19 ALA 20 PHE 21 ILE 22 GLN 23 ASN 24 PHE 25 LEU 26 ALA 27 ALA 28 VAL 29 SER 30 GLY 31 SER 32 GLY 33 ALA 34 PHE 35 THR 36 SER 37 ASP 38 GLN 39 LEU 40 ASP 41 ASP 42 MET 43 SER 44 THR 45 ILE 46 GLY 47 ASP 48 THR 49 ILE 50 MET 51 SER 52 ALA 53 MET 54 ASP 55 LYS 56 MET 57 ALA 58 ARG 59 SER 60 ASN 61 LYS 62 SER 63 SER 64 GLN 65 HIS 66 LYS 67 LEU 68 GLN 69 ALA 70 LEU 71 ASN 72 MET 73 ALA 74 PHE 75 ALA 76 SER 77 SER 78 MET 79 ALA 80 GLU 81 ILE 82 ALA 83 ALA 84 VAL 85 GLU 86 GLN 87 GLY 88 GLY 89 MET 90 SER 91 MET 92 ALA 93 VAL 94 LYS 95 THR 96 ASN 97 ALA 98 ILE 99 VAL 100 ASP 101 GLY 102 LEU 103 ASN 104 SER 105 ALA 106 PHE 107 TYR 108 MET 109 THR 110 THR 111 GLY 112 ALA 113 ALA 114 ASN 115 PRO 116 GLN 117 PHE 118 VAL 119 ASN 120 GLU 121 MET 122 ARG 123 SER 124 LEU 125 ILE 126 SER 127 MET 128 ILE 129 SER 130 ALA 131 ALA 132 SER 133 ALA 134 ASN 135 GLU 136 VAL 137 SER 138 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Nephila clavipes' 2585209 Eukaryota Metazoa Nephila clavipes stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . plasmid pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Uniformly labeled (13C, 15N) of N-terminal domain Major Ampullate Spidroin 2 from Nephila clavipes' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 0.75 mM 0.5 1 '[U-100% 13C; U-100% 15N]' D2O 10 % . . '[U-100% 2H]' DSS 0.1 mM . . 'natural abundance' 'potassium phosphate pH 7' 10 mM . . 'natural abundance' 'sodium chloride' 300 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version . loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRFAM-SPARKY _Version . loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model ECA _Field_strength 700 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model ECA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HBHANH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $sample_1 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCOCA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCOCA' _Sample_label $sample_1 save_ save_3D_HNCA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_(H)C(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(C)CH_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)CH TOCSY' _Sample_label $sample_1 save_ save_3D_(H)CCH_TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH TOCSY' _Sample_label $sample_1 save_ save_2D_H2(C)CO_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D H2(C)CO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY HSQC' _Sample_label $sample_1 save_ save_2D_CG(CB)HB_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CG(CB)HB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Uniformly isotopically labeled (13C, 15N) N-terminal domain Major Ampullate Spidroin 2 from Nephila clavipes.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.301 . M pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D HBHANH' '3D HNCACB' '3D HNCOCA' '3D HNCA' '3D (H)C(CO)NH' '3D H(C)CH TOCSY' '3D (H)CCH TOCSY' '2D H2(C)CO' '3D 1H-15N NOESY HSQC' '2D CG(CB)HB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'N-terminal domain of Major Ampullate Spidroin 2' _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 HIS HE1 H 7.763 0.03 1 2 3 3 HIS CE1 C 138.679 0.3 1 3 4 4 MET HA H 4.429 0.03 1 4 4 4 MET HB2 H 2.02 0.03 1 5 4 4 MET HB3 H 2.02 0.03 1 6 4 4 MET HG2 H 2.452 0.03 1 7 4 4 MET HG3 H 2.452 0.03 1 8 4 4 MET HE H 2.071 0.03 1 9 4 4 MET CA C 55.491 0.3 1 10 4 4 MET CB C 32.79 0.3 1 11 4 4 MET CG C 31.952 0.3 1 12 4 4 MET CE C 16.934 0.3 1 13 5 5 ALA H H 8.302 0.03 1 14 5 5 ALA HA H 4.409 0.03 1 15 5 5 ALA HB H 1.415 0.03 1 16 5 5 ALA C C 177.536 0.3 1 17 5 5 ALA CA C 52.683 0.3 1 18 5 5 ALA CB C 19.154 0.3 1 19 5 5 ALA N N 125.299 0.3 1 20 6 6 GLN H H 8.236 0.03 1 21 6 6 GLN HA H 4.265 0.03 1 22 6 6 GLN HB2 H 2.025 0.03 1 23 6 6 GLN HB3 H 2.025 0.03 1 24 6 6 GLN HG2 H 2.346 0.03 1 25 6 6 GLN HG3 H 2.346 0.03 1 26 6 6 GLN C C 175.529 0.3 1 27 6 6 GLN CA C 55.782 0.3 1 28 6 6 GLN CB C 29.651 0.3 1 29 6 6 GLN CG C 33.891 0.3 1 30 6 6 GLN CD C 180.431 0.3 1 31 6 6 GLN N N 119.424 0.3 1 32 7 7 ALA H H 8.212 0.03 1 33 7 7 ALA HA H 4.262 0.03 1 34 7 7 ALA HB H 1.283 0.03 1 35 7 7 ALA C C 177.164 0.3 1 36 7 7 ALA CA C 52.291 0.3 1 37 7 7 ALA CB C 19.179 0.3 1 38 7 7 ALA N N 125.056 0.3 1 39 8 8 ARG H H 8.192 0.03 1 40 8 8 ARG HA H 4.268 0.03 1 41 8 8 ARG HB2 H 1.657 0.03 2 42 8 8 ARG HB3 H 1.768 0.03 2 43 8 8 ARG HG2 H 1.565 0.03 1 44 8 8 ARG HG3 H 1.565 0.03 1 45 8 8 ARG HD2 H 3.156 0.03 1 46 8 8 ARG HD3 H 3.156 0.03 1 47 8 8 ARG C C 175.108 0.3 1 48 8 8 ARG CA C 55.695 0.3 1 49 8 8 ARG CB C 31.446 0.3 1 50 8 8 ARG CG C 26.827 0.3 1 51 8 8 ARG CD C 42.161 0.3 1 52 8 8 ARG N N 120.156 0.3 1 53 9 9 SER H H 8.086 0.03 1 54 9 9 SER HA H 4.197 0.03 1 55 9 9 SER HB2 H 4.027 0.03 1 56 9 9 SER HB3 H 4.027 0.03 1 57 9 9 SER C C 174.71 0.3 1 58 9 9 SER CA C 61.707 0.3 1 59 9 9 SER CB C 62.458 0.3 1 60 9 9 SER N N 115.687 0.3 1 61 10 10 PRO HA H 3.773 0.03 1 62 10 10 PRO HB2 H 0.152 0.03 2 63 10 10 PRO HB3 H 0.024 0.03 2 64 10 10 PRO HG2 H -0.753 0.03 2 65 10 10 PRO HG3 H -1.095 0.03 2 66 10 10 PRO HD2 H 2.622 0.03 2 67 10 10 PRO HD3 H 2.286 0.03 2 68 10 10 PRO C C 173.218 0.3 1 69 10 10 PRO CA C 63.208 0.3 1 70 10 10 PRO CB C 30.204 0.3 1 71 10 10 PRO CG C 24.8 0.3 1 72 10 10 PRO CD C 49.481 0.3 1 73 11 11 TRP H H 7.094 0.03 1 74 11 11 TRP HA H 5.071 0.03 1 75 11 11 TRP HB2 H 3.472 0.03 2 76 11 11 TRP HB3 H 2.897 0.03 2 77 11 11 TRP HD1 H 7.62 0.03 1 78 11 11 TRP HE1 H 10.221 0.03 1 79 11 11 TRP HZ2 H 6.78 0.03 1 80 11 11 TRP HZ3 H 6.475 0.03 1 81 11 11 TRP HH2 H 7.181 0.03 1 82 11 11 TRP CA C 52.03 0.3 1 83 11 11 TRP CB C 29.663 0.3 1 84 11 11 TRP CD1 C 131.591 0.3 1 85 11 11 TRP CZ2 C 113.127 0.3 1 86 11 11 TRP CZ3 C 122.991 0.3 1 87 11 11 TRP N N 112.678 0.3 1 88 11 11 TRP NE1 N 127.032 0.3 1 89 12 12 SER H H 7.309 0.03 1 90 12 12 SER HA H 3.96 0.03 1 91 12 12 SER HB2 H 3.896 0.03 1 92 12 12 SER HB3 H 3.896 0.03 1 93 12 12 SER C C 173.762 0.3 1 94 12 12 SER CA C 61.494 0.3 1 95 12 12 SER CB C 63.726 0.3 1 96 12 12 SER N N 112.206 0.3 1 97 13 13 ASP H H 7.419 0.03 1 98 13 13 ASP HA H 4.713 0.03 1 99 13 13 ASP HB2 H 2.984 0.03 1 100 13 13 ASP HB3 H 2.984 0.03 1 101 13 13 ASP C C 175.477 0.3 1 102 13 13 ASP CA C 53.364 0.3 1 103 13 13 ASP CB C 42.858 0.3 1 104 13 13 ASP CG C 180.33 0.3 1 105 13 13 ASP N N 113.656 0.3 1 106 14 14 THR H H 8.739 0.03 1 107 14 14 THR HA H 3.891 0.03 1 108 14 14 THR HB H 4.239 0.03 1 109 14 14 THR HG2 H 1.397 0.03 1 110 14 14 THR C C 175.572 0.3 1 111 14 14 THR CA C 66.448 0.3 1 112 14 14 THR CB C 68.663 0.3 1 113 14 14 THR CG2 C 22.531 0.3 1 114 14 14 THR N N 114.727 0.3 1 115 15 15 ALA H H 8.27 0.03 1 116 15 15 ALA HA H 4.287 0.03 1 117 15 15 ALA HB H 1.475 0.03 1 118 15 15 ALA C C 181.604 0.3 1 119 15 15 ALA CA C 55.316 0.3 1 120 15 15 ALA CB C 18.191 0.3 1 121 15 15 ALA N N 124.476 0.3 1 122 16 16 THR H H 8.609 0.03 1 123 16 16 THR HA H 3.815 0.03 1 124 16 16 THR HB H 4.016 0.03 1 125 16 16 THR HG2 H 1.14 0.03 1 126 16 16 THR C C 175.44 0.3 1 127 16 16 THR CA C 66.795 0.3 1 128 16 16 THR CB C 68.104 0.3 1 129 16 16 THR CG2 C 21.381 0.3 1 130 16 16 THR N N 118.434 0.3 1 131 17 17 ALA H H 8.19 0.03 1 132 17 17 ALA HA H 4.165 0.03 1 133 17 17 ALA HB H 1.733 0.03 1 134 17 17 ALA C C 179.008 0.3 1 135 17 17 ALA CA C 56.298 0.3 1 136 17 17 ALA CB C 19.805 0.3 1 137 17 17 ALA N N 125.681 0.3 1 138 18 18 ASP H H 8.278 0.03 1 139 18 18 ASP HA H 4.465 0.03 1 140 18 18 ASP HB2 H 2.749 0.03 2 141 18 18 ASP HB3 H 2.993 0.03 2 142 18 18 ASP C C 178.419 0.3 1 143 18 18 ASP CA C 57.22 0.3 1 144 18 18 ASP CB C 42.542 0.3 1 145 18 18 ASP CG C 179.223 0.3 1 146 18 18 ASP N N 116.416 0.3 1 147 19 19 ALA H H 7.643 0.03 1 148 19 19 ALA HA H 4.064 0.03 1 149 19 19 ALA HB H 1.541 0.03 1 150 19 19 ALA C C 179.56 0.3 1 151 19 19 ALA CA C 55.108 0.3 1 152 19 19 ALA CB C 18.464 0.3 1 153 19 19 ALA N N 120.172 0.3 1 154 20 20 PHE H H 9.101 0.03 1 155 20 20 PHE HA H 4.156 0.03 1 156 20 20 PHE HB2 H 2.922 0.03 2 157 20 20 PHE HB3 H 3.116 0.03 2 158 20 20 PHE HD1 H 6.495 0.03 1 159 20 20 PHE HD2 H 6.495 0.03 1 160 20 20 PHE HE1 H 5.752 0.03 1 161 20 20 PHE HE2 H 5.752 0.03 1 162 20 20 PHE HZ H 6.381 0.03 1 163 20 20 PHE C C 177.486 0.3 1 164 20 20 PHE CA C 62.004 0.3 1 165 20 20 PHE CB C 39.873 0.3 1 166 20 20 PHE CD1 C 130.679 0.3 1 167 20 20 PHE CD2 C 130.679 0.3 1 168 20 20 PHE CE1 C 129.038 0.3 1 169 20 20 PHE CE2 C 129.038 0.3 1 170 20 20 PHE CZ C 128.694 0.3 1 171 20 20 PHE N N 119.587 0.3 1 172 21 21 ILE H H 8.77 0.03 1 173 21 21 ILE HA H 3.66 0.03 1 174 21 21 ILE HB H 2.398 0.03 1 175 21 21 ILE HG12 H 1.597 0.03 2 176 21 21 ILE HG13 H 2.205 0.03 2 177 21 21 ILE HG2 H 1.042 0.03 1 178 21 21 ILE HD1 H 1.132 0.03 1 179 21 21 ILE C C 178.116 0.3 1 180 21 21 ILE CA C 64.757 0.3 1 181 21 21 ILE CB C 36.933 0.3 1 182 21 21 ILE CG1 C 30.036 0.3 1 183 21 21 ILE CG2 C 18.223 0.3 1 184 21 21 ILE CD1 C 12.676 0.3 1 185 21 21 ILE N N 119.438 0.3 1 186 22 22 GLN H H 8.473 0.03 1 187 22 22 GLN HA H 4.021 0.03 1 188 22 22 GLN HB2 H 2.148 0.03 1 189 22 22 GLN HB3 H 2.148 0.03 1 190 22 22 GLN HG2 H 2.523 0.03 2 191 22 22 GLN HG3 H 2.57 0.03 2 192 22 22 GLN HE21 H 7.738 0.03 2 193 22 22 GLN HE22 H 6.825 0.03 2 194 22 22 GLN C C 179.959 0.3 1 195 22 22 GLN CA C 59.484 0.3 1 196 22 22 GLN CB C 28.152 0.3 1 197 22 22 GLN CG C 33.944 0.3 1 198 22 22 GLN CD C 180.137 0.3 1 199 22 22 GLN N N 118.143 0.3 1 200 22 22 GLN NE2 N 114.23 0.3 1 201 23 23 ASN H H 8.447 0.03 1 202 23 23 ASN HA H 4.528 0.03 1 203 23 23 ASN HB2 H 2.659 0.03 1 204 23 23 ASN HB3 H 2.659 0.03 1 205 23 23 ASN HD21 H 7.394 0.03 2 206 23 23 ASN HD22 H 7.238 0.03 2 207 23 23 ASN C C 177.033 0.3 1 208 23 23 ASN CA C 56.241 0.3 1 209 23 23 ASN CB C 38.302 0.3 1 210 23 23 ASN CG C 175.819 0.3 1 211 23 23 ASN N N 118.773 0.3 1 212 23 23 ASN ND2 N 114.462 0.3 1 213 24 24 PHE H H 8.918 0.03 1 214 24 24 PHE HA H 3.937 0.03 1 215 24 24 PHE HB2 H 3.173 0.03 2 216 24 24 PHE HB3 H 2.416 0.03 2 217 24 24 PHE HD1 H 7.036 0.03 3 218 24 24 PHE HD2 H 6.957 0.03 3 219 24 24 PHE HE1 H 7.355 0.03 1 220 24 24 PHE HE2 H 7.355 0.03 1 221 24 24 PHE HZ H 5.855 0.03 1 222 24 24 PHE C C 176.027 0.3 1 223 24 24 PHE CA C 61.467 0.3 1 224 24 24 PHE CB C 38.616 0.3 1 225 24 24 PHE CD1 C 130.863 0.3 1 226 24 24 PHE CD2 C 130.863 0.3 1 227 24 24 PHE CE1 C 132.418 0.3 1 228 24 24 PHE CE2 C 132.418 0.3 1 229 24 24 PHE N N 124.396 0.3 1 230 25 25 LEU H H 8.755 0.03 1 231 25 25 LEU HA H 3.694 0.03 1 232 25 25 LEU HB2 H 1.883 0.03 2 233 25 25 LEU HB3 H 1.388 0.03 2 234 25 25 LEU HG H 2.051 0.03 1 235 25 25 LEU HD1 H 0.778 0.03 2 236 25 25 LEU HD2 H 0.949 0.03 2 237 25 25 LEU C C 180.268 0.3 1 238 25 25 LEU CA C 57.242 0.3 1 239 25 25 LEU CB C 41.121 0.3 1 240 25 25 LEU CG C 26.956 0.3 1 241 25 25 LEU CD1 C 22.266 0.3 2 242 25 25 LEU CD2 C 26.277 0.3 2 243 25 25 LEU N N 119.55 0.3 1 244 26 26 ALA H H 7.848 0.03 1 245 26 26 ALA HA H 4.062 0.03 1 246 26 26 ALA HB H 1.508 0.03 1 247 26 26 ALA C C 180.532 0.3 1 248 26 26 ALA CA C 55.076 0.3 1 249 26 26 ALA CB C 17.937 0.3 1 250 26 26 ALA N N 122.686 0.3 1 251 27 27 ALA H H 7.943 0.03 1 252 27 27 ALA HA H 4.154 0.03 1 253 27 27 ALA HB H 1.583 0.03 1 254 27 27 ALA C C 181.329 0.3 1 255 27 27 ALA CA C 54.979 0.3 1 256 27 27 ALA CB C 18.697 0.3 1 257 27 27 ALA N N 121.845 0.3 1 258 28 28 VAL H H 8.491 0.03 1 259 28 28 VAL HA H 4.099 0.03 1 260 28 28 VAL HB H 1.771 0.03 1 261 28 28 VAL HG1 H 0.609 0.03 2 262 28 28 VAL HG2 H 0.548 0.03 2 263 28 28 VAL C C 180.654 0.3 1 264 28 28 VAL CA C 65.247 0.3 1 265 28 28 VAL CB C 31.424 0.3 1 266 28 28 VAL CG1 C 20.953 0.3 2 267 28 28 VAL CG2 C 22.824 0.3 2 268 28 28 VAL N N 114.2 0.3 1 269 29 29 SER H H 8.193 0.03 1 270 29 29 SER HA H 4.289 0.03 1 271 29 29 SER HB2 H 4.049 0.03 1 272 29 29 SER HB3 H 4.049 0.03 1 273 29 29 SER C C 175.921 0.3 1 274 29 29 SER CA C 61.987 0.3 1 275 29 29 SER CB C 63.904 0.3 1 276 29 29 SER N N 119.69 0.3 1 277 30 30 GLY H H 7.594 0.03 1 278 30 30 GLY HA2 H 4.29 0.03 2 279 30 30 GLY HA3 H 3.872 0.03 2 280 30 30 GLY C C 175.19 0.3 1 281 30 30 GLY CA C 45.469 0.3 1 282 30 30 GLY N N 107.224 0.3 1 283 31 31 SER H H 7.568 0.03 1 284 31 31 SER HA H 4.263 0.03 1 285 31 31 SER HB2 H 4.344 0.03 2 286 31 31 SER HB3 H 4.064 0.03 2 287 31 31 SER HG H 5.627 0.03 1 288 31 31 SER C C 175.92 0.3 1 289 31 31 SER CA C 60.828 0.3 1 290 31 31 SER CB C 65.096 0.3 1 291 31 31 SER N N 114.687 0.3 1 292 32 32 GLY H H 7.836 0.03 1 293 32 32 GLY HA2 H 4.178 0.03 2 294 32 32 GLY HA3 H 3.946 0.03 2 295 32 32 GLY C C 174.137 0.3 1 296 32 32 GLY CA C 45.916 0.3 1 297 32 32 GLY N N 110.63 0.3 1 298 33 33 ALA H H 7.946 0.03 1 299 33 33 ALA HA H 4.062 0.03 1 300 33 33 ALA HB H 0.825 0.03 1 301 33 33 ALA C C 175.061 0.3 1 302 33 33 ALA CA C 52.852 0.3 1 303 33 33 ALA CB C 19.691 0.3 1 304 33 33 ALA N N 121.13 0.3 1 305 34 34 PHE H H 7.79 0.03 1 306 34 34 PHE HA H 4.901 0.03 1 307 34 34 PHE HB2 H 2.62 0.03 2 308 34 34 PHE HB3 H 3.145 0.03 2 309 34 34 PHE HD1 H 7.112 0.03 3 310 34 34 PHE HD2 H 7.019 0.03 3 311 34 34 PHE HE1 H 6.9 0.03 1 312 34 34 PHE HE2 H 6.9 0.03 1 313 34 34 PHE HZ H 7.267 0.03 1 314 34 34 PHE C C 175.872 0.3 1 315 34 34 PHE CA C 56.422 0.3 1 316 34 34 PHE CB C 42.197 0.3 1 317 34 34 PHE CD1 C 132.245 0.3 1 318 34 34 PHE CD2 C 132.245 0.3 1 319 34 34 PHE CE1 C 131.102 0.3 1 320 34 34 PHE CE2 C 131.102 0.3 1 321 34 34 PHE N N 113.047 0.3 1 322 35 35 THR H H 8.739 0.03 1 323 35 35 THR HA H 4.465 0.03 1 324 35 35 THR HB H 4.776 0.03 1 325 35 35 THR HG2 H 1.311 0.03 1 326 35 35 THR C C 176.751 0.3 1 327 35 35 THR CA C 60.692 0.3 1 328 35 35 THR CB C 70.912 0.3 1 329 35 35 THR CG2 C 21.996 0.3 1 330 35 35 THR N N 113.086 0.3 1 331 36 36 SER H H 9.077 0.03 1 332 36 36 SER HA H 4.47 0.03 1 333 36 36 SER HB2 H 4.021 0.03 1 334 36 36 SER HB3 H 4.021 0.03 1 335 36 36 SER C C 176.751 0.3 1 336 36 36 SER CA C 62.079 0.3 1 337 36 36 SER CB C 62.668 0.3 1 338 36 36 SER N N 116.337 0.3 1 339 37 37 ASP H H 8.221 0.03 1 340 37 37 ASP HA H 4.43 0.03 1 341 37 37 ASP HB2 H 2.564 0.03 2 342 37 37 ASP HB3 H 2.785 0.03 2 343 37 37 ASP C C 178.431 0.3 1 344 37 37 ASP CA C 57.455 0.3 1 345 37 37 ASP CB C 40.285 0.3 1 346 37 37 ASP CG C 180.083 0.3 1 347 37 37 ASP N N 119.984 0.3 1 348 38 38 GLN H H 7.567 0.03 1 349 38 38 GLN HA H 4.197 0.03 1 350 38 38 GLN HB2 H 1.851 0.03 2 351 38 38 GLN HB3 H 2.658 0.03 2 352 38 38 GLN HG2 H 2.636 0.03 1 353 38 38 GLN HG3 H 2.636 0.03 1 354 38 38 GLN HE21 H 7.728 0.03 2 355 38 38 GLN HE22 H 6.787 0.03 2 356 38 38 GLN C C 178.899 0.3 1 357 38 38 GLN CA C 58.642 0.3 1 358 38 38 GLN CB C 28.74 0.3 1 359 38 38 GLN CG C 34.878 0.3 1 360 38 38 GLN N N 119.582 0.3 1 361 38 38 GLN NE2 N 111.083 0.3 1 362 39 39 LEU H H 8.392 0.03 1 363 39 39 LEU HA H 3.928 0.03 1 364 39 39 LEU HB2 H 1.978 0.03 2 365 39 39 LEU HB3 H 1.433 0.03 2 366 39 39 LEU HG H 1.746 0.03 1 367 39 39 LEU HD1 H 0.936 0.03 2 368 39 39 LEU HD2 H 0.707 0.03 2 369 39 39 LEU C C 180.27 0.3 1 370 39 39 LEU CA C 57.678 0.3 1 371 39 39 LEU CB C 40.799 0.3 1 372 39 39 LEU CG C 26.987 0.3 1 373 39 39 LEU CD1 C 26.016 0.3 2 374 39 39 LEU CD2 C 22.879 0.3 2 375 39 39 LEU N N 119.916 0.3 1 376 40 40 ASP H H 8.241 0.03 1 377 40 40 ASP HA H 4.425 0.03 1 378 40 40 ASP HB2 H 2.906 0.03 2 379 40 40 ASP HB3 H 2.747 0.03 2 380 40 40 ASP C C 179.813 0.3 1 381 40 40 ASP CA C 57.488 0.3 1 382 40 40 ASP CB C 40.029 0.3 1 383 40 40 ASP CG C 178.702 0.3 1 384 40 40 ASP N N 122.183 0.3 1 385 41 41 ASP H H 7.922 0.03 1 386 41 41 ASP HA H 4.475 0.03 1 387 41 41 ASP HB2 H 2.649 0.03 2 388 41 41 ASP HB3 H 2.865 0.03 2 389 41 41 ASP C C 179.216 0.3 1 390 41 41 ASP CA C 57.553 0.3 1 391 41 41 ASP CB C 40.201 0.3 1 392 41 41 ASP CG C 178.705 0.3 1 393 41 41 ASP N N 122.303 0.3 1 394 42 42 MET H H 8.475 0.03 1 395 42 42 MET HA H 3.871 0.03 1 396 42 42 MET HB2 H 1.897 0.03 1 397 42 42 MET HB3 H 1.897 0.03 1 398 42 42 MET HG2 H 2.19 0.03 2 399 42 42 MET HG3 H 2.568 0.03 2 400 42 42 MET HE H 1.063 0.03 1 401 42 42 MET C C 177.559 0.3 1 402 42 42 MET CA C 58.879 0.3 1 403 42 42 MET CB C 33.624 0.3 1 404 42 42 MET CG C 33.618 0.3 1 405 42 42 MET CE C 16.238 0.3 1 406 42 42 MET N N 120.235 0.3 1 407 43 43 SER H H 7.965 0.03 1 408 43 43 SER HA H 4.227 0.03 1 409 43 43 SER HB2 H 4.171 0.03 2 410 43 43 SER HB3 H 4.111 0.03 2 411 43 43 SER C C 176.199 0.3 1 412 43 43 SER CA C 61.674 0.3 1 413 43 43 SER CB C 62.959 0.3 1 414 43 43 SER N N 113.182 0.3 1 415 44 44 THR H H 7.572 0.03 1 416 44 44 THR HA H 4.406 0.03 1 417 44 44 THR HB H 4.545 0.03 1 418 44 44 THR HG2 H 1.347 0.03 1 419 44 44 THR C C 176.21 0.3 1 420 44 44 THR CA C 63.799 0.3 1 421 44 44 THR CB C 69.224 0.3 1 422 44 44 THR CG2 C 21.667 0.3 1 423 44 44 THR N N 114.196 0.3 1 424 45 45 ILE H H 8.097 0.03 1 425 45 45 ILE HA H 4.128 0.03 1 426 45 45 ILE HB H 2.079 0.03 1 427 45 45 ILE HG12 H 1.601 0.03 2 428 45 45 ILE HG13 H 1.325 0.03 2 429 45 45 ILE HG2 H 1.082 0.03 1 430 45 45 ILE HD1 H 0.874 0.03 1 431 45 45 ILE C C 177.229 0.3 1 432 45 45 ILE CA C 62.618 0.3 1 433 45 45 ILE CB C 37.824 0.3 1 434 45 45 ILE CG1 C 29.213 0.3 1 435 45 45 ILE CG2 C 18.882 0.3 1 436 45 45 ILE CD1 C 14.348 0.3 1 437 45 45 ILE N N 122.658 0.3 1 438 46 46 GLY H H 8.182 0.03 1 439 46 46 GLY HA2 H 4.079 0.03 2 440 46 46 GLY HA3 H 3.836 0.03 2 441 46 46 GLY C C 175.021 0.3 1 442 46 46 GLY CA C 48.073 0.3 1 443 46 46 GLY N N 108.644 0.3 1 444 47 47 ASP H H 7.893 0.03 1 445 47 47 ASP HA H 4.451 0.03 1 446 47 47 ASP HB2 H 2.863 0.03 2 447 47 47 ASP HB3 H 2.783 0.03 2 448 47 47 ASP C C 179.313 0.3 1 449 47 47 ASP CA C 57.499 0.3 1 450 47 47 ASP CB C 41.697 0.3 1 451 47 47 ASP CG C 179.24 0.3 1 452 47 47 ASP N N 121.932 0.3 1 453 48 48 THR H H 8.12 0.03 1 454 48 48 THR HA H 3.891 0.03 1 455 48 48 THR HB H 4.372 0.03 1 456 48 48 THR HG2 H 1.14 0.03 1 457 48 48 THR C C 176.916 0.3 1 458 48 48 THR CA C 66.422 0.3 1 459 48 48 THR CB C 68.657 0.3 1 460 48 48 THR CG2 C 21.43 0.3 1 461 48 48 THR N N 118.254 0.3 1 462 49 49 ILE H H 8.463 0.03 1 463 49 49 ILE HA H 3.639 0.03 1 464 49 49 ILE HB H 2.122 0.03 1 465 49 49 ILE HG12 H 1.573 0.03 2 466 49 49 ILE HG13 H 1.273 0.03 2 467 49 49 ILE HG2 H 0.565 0.03 1 468 49 49 ILE HD1 H 0.421 0.03 1 469 49 49 ILE C C 177.598 0.3 1 470 49 49 ILE CA C 62.5 0.3 1 471 49 49 ILE CB C 35.786 0.3 1 472 49 49 ILE CG1 C 27.608 0.3 1 473 49 49 ILE CG2 C 17.077 0.3 1 474 49 49 ILE CD1 C 9.985 0.3 1 475 49 49 ILE N N 122.733 0.3 1 476 50 50 MET H H 8.629 0.03 1 477 50 50 MET HA H 4.336 0.03 1 478 50 50 MET HB2 H 2.312 0.03 2 479 50 50 MET HB3 H 2.075 0.03 2 480 50 50 MET HG2 H 2.879 0.03 2 481 50 50 MET HG3 H 2.763 0.03 2 482 50 50 MET HE H 2.185 0.03 1 483 50 50 MET C C 180.052 0.3 1 484 50 50 MET CA C 58.267 0.3 1 485 50 50 MET CB C 31.189 0.3 1 486 50 50 MET CG C 32.857 0.3 1 487 50 50 MET CE C 17.477 0.3 1 488 50 50 MET N N 119.159 0.3 1 489 51 51 SER H H 8.242 0.03 1 490 51 51 SER HA H 4.32 0.03 1 491 51 51 SER HB2 H 4.024 0.03 2 492 51 51 SER HB3 H 3.958 0.03 2 493 51 51 SER C C 177.029 0.3 1 494 51 51 SER CA C 61.504 0.3 1 495 51 51 SER CB C 62.777 0.3 1 496 51 51 SER N N 115.166 0.3 1 497 52 52 ALA H H 7.801 0.03 1 498 52 52 ALA HA H 4.173 0.03 1 499 52 52 ALA HB H 1.383 0.03 1 500 52 52 ALA C C 180.075 0.3 1 501 52 52 ALA CA C 55.116 0.3 1 502 52 52 ALA CB C 17.684 0.3 1 503 52 52 ALA N N 125.06 0.3 1 504 53 53 MET H H 8.702 0.03 1 505 53 53 MET HA H 3.858 0.03 1 506 53 53 MET HB2 H 2.178 0.03 2 507 53 53 MET HB3 H 2.263 0.03 2 508 53 53 MET HG2 H 2.407 0.03 2 509 53 53 MET HG3 H 2.719 0.03 2 510 53 53 MET HE H 1.916 0.03 1 511 53 53 MET C C 178.858 0.3 1 512 53 53 MET CA C 59.64 0.3 1 513 53 53 MET CB C 32.942 0.3 1 514 53 53 MET CG C 33.693 0.3 1 515 53 53 MET CE C 16.709 0.3 1 516 53 53 MET N N 118.317 0.3 1 517 54 54 ASP H H 7.855 0.03 1 518 54 54 ASP HA H 4.446 0.03 1 519 54 54 ASP HB2 H 2.861 0.03 2 520 54 54 ASP HB3 H 2.787 0.03 2 521 54 54 ASP C C 178.148 0.3 1 522 54 54 ASP CA C 57.538 0.3 1 523 54 54 ASP CB C 41.539 0.3 1 524 54 54 ASP CG C 177.059 0.3 1 525 54 54 ASP N N 120.237 0.3 1 526 55 55 LYS H H 7.899 0.03 1 527 55 55 LYS HA H 4.0 0.03 1 528 55 55 LYS HB2 H 1.941 0.03 1 529 55 55 LYS HB3 H 1.941 0.03 1 530 55 55 LYS HG2 H 1.583 0.03 2 531 55 55 LYS HG3 H 1.438 0.03 2 532 55 55 LYS HD2 H 1.66 0.03 1 533 55 55 LYS HD3 H 1.66 0.03 1 534 55 55 LYS HE2 H 2.956 0.03 1 535 55 55 LYS HE3 H 2.956 0.03 1 536 55 55 LYS C C 180.153 0.3 1 537 55 55 LYS CA C 59.605 0.3 1 538 55 55 LYS CB C 32.424 0.3 1 539 55 55 LYS CG C 25.324 0.3 1 540 55 55 LYS CD C 29.221 0.3 1 541 55 55 LYS CE C 42.158 0.3 1 542 55 55 LYS N N 118.71 0.3 1 543 56 56 MET H H 8.398 0.03 1 544 56 56 MET HA H 4.262 0.03 1 545 56 56 MET HB2 H 2.636 0.03 2 546 56 56 MET HB3 H 2.832 0.03 2 547 56 56 MET HG2 H 2.244 0.03 2 548 56 56 MET HG3 H 1.861 0.03 2 549 56 56 MET HE H 2.011 0.03 1 550 56 56 MET C C 178.368 0.3 1 551 56 56 MET CA C 57.918 0.3 1 552 56 56 MET CB C 33.089 0.3 1 553 56 56 MET CG C 33.064 0.3 1 554 56 56 MET CE C 17.917 0.3 1 555 56 56 MET N N 117.384 0.3 1 556 57 57 ALA H H 8.015 0.03 1 557 57 57 ALA HA H 4.305 0.03 1 558 57 57 ALA HB H 1.608 0.03 1 559 57 57 ALA C C 179.817 0.3 1 560 57 57 ALA CA C 54.83 0.3 1 561 57 57 ALA CB C 18.269 0.3 1 562 57 57 ALA N N 123.236 0.3 1 563 58 58 ARG H H 7.668 0.03 1 564 58 58 ARG HA H 4.364 0.03 1 565 58 58 ARG HB2 H 2.045 0.03 2 566 58 58 ARG HB3 H 1.796 0.03 2 567 58 58 ARG HG2 H 1.767 0.03 2 568 58 58 ARG HG3 H 1.684 0.03 2 569 58 58 ARG HD2 H 3.152 0.03 2 570 58 58 ARG HD3 H 3.251 0.03 2 571 58 58 ARG C C 176.49 0.3 1 572 58 58 ARG CB C 30.253 0.3 1 573 58 58 ARG CG C 27.672 0.3 1 574 58 58 ARG CD C 43.448 0.3 1 575 58 58 ARG N N 116.054 0.3 1 576 59 59 SER H H 7.522 0.03 1 577 59 59 SER HA H 4.59 0.03 1 578 59 59 SER HB2 H 4.035 0.03 2 579 59 59 SER HB3 H 3.958 0.03 2 580 59 59 SER C C 174.054 0.3 1 581 59 59 SER CA C 57.956 0.3 1 582 59 59 SER CB C 64.661 0.3 1 583 59 59 SER N N 113.839 0.3 1 584 60 60 ASN HA H 4.742 0.03 1 585 60 60 ASN HB2 H 2.906 0.03 2 586 60 60 ASN HB3 H 2.821 0.03 2 587 60 60 ASN HD21 H 7.577 0.03 2 588 60 60 ASN HD22 H 6.942 0.03 2 589 60 60 ASN C C 175.433 0.3 1 590 60 60 ASN CA C 53.316 0.3 1 591 60 60 ASN CB C 37.768 0.3 1 592 60 60 ASN CG C 176.344 0.3 1 593 60 60 ASN ND2 N 112.511 0.3 1 594 61 61 LYS H H 7.799 0.03 1 595 61 61 LYS HA H 4.299 0.03 1 596 61 61 LYS HB2 H 1.753 0.03 2 597 61 61 LYS HB3 H 1.638 0.03 2 598 61 61 LYS HG2 H 1.353 0.03 2 599 61 61 LYS HG3 H 1.474 0.03 2 600 61 61 LYS HD3 H 1.272 0.03 2 601 61 61 LYS HE2 H 2.852 0.03 2 602 61 61 LYS HE3 H 2.805 0.03 2 603 61 61 LYS C C 176.554 0.3 1 604 61 61 LYS CA C 55.413 0.3 1 605 61 61 LYS CB C 33.765 0.3 1 606 61 61 LYS CG C 25.169 0.3 1 607 61 61 LYS CD C 28.301 0.3 1 608 61 61 LYS CE C 42.13 0.3 1 609 61 61 LYS N N 118.609 0.3 1 610 62 62 SER H H 8.774 0.03 1 611 62 62 SER HA H 4.434 0.03 1 612 62 62 SER HB2 H 4.08 0.03 1 613 62 62 SER HB3 H 4.08 0.03 1 614 62 62 SER C C 175.047 0.3 1 615 62 62 SER CA C 57.956 0.3 1 616 62 62 SER CB C 64.709 0.3 1 617 62 62 SER N N 117.452 0.3 1 618 63 63 SER H H 8.94 0.03 1 619 63 63 SER HB2 H 3.893 0.03 1 620 63 63 SER HB3 H 3.893 0.03 1 621 63 63 SER C C 175.145 0.3 1 622 63 63 SER CA C 58.237 0.3 1 623 63 63 SER CB C 64.87 0.3 1 624 63 63 SER N N 121.827 0.3 1 625 64 64 GLN HA H 4.069 0.03 1 626 64 64 GLN HB2 H 2.06 0.03 2 627 64 64 GLN HB3 H 1.966 0.03 2 628 64 64 GLN HG2 H 2.414 0.03 2 629 64 64 GLN HG3 H 2.51 0.03 2 630 64 64 GLN HE21 H 6.84 0.03 2 631 64 64 GLN HE22 H 7.395 0.03 2 632 64 64 GLN C C 178.116 0.3 1 633 64 64 GLN CA C 59.177 0.3 1 634 64 64 GLN CB C 28.114 0.3 1 635 64 64 GLN CG C 33.844 0.3 1 636 64 64 GLN CD C 180.255 0.3 1 637 64 64 GLN NE2 N 111.183 0.3 1 638 65 65 HIS H H 7.905 0.03 1 639 65 65 HIS HA H 4.255 0.03 1 640 65 65 HIS HB2 H 3.186 0.03 2 641 65 65 HIS HB3 H 3.252 0.03 2 642 65 65 HIS HD2 H 7.002 0.03 1 643 65 65 HIS HE1 H 7.838 0.03 1 644 65 65 HIS C C 178.354 0.3 1 645 65 65 HIS CA C 59.46 0.3 1 646 65 65 HIS CB C 30.941 0.3 1 647 65 65 HIS CD2 C 119.921 0.3 1 648 65 65 HIS CE1 C 138.549 0.3 1 649 65 65 HIS N N 120.076 0.3 1 650 66 66 LYS H H 8.324 0.03 1 651 66 66 LYS HA H 3.991 0.03 1 652 66 66 LYS HB2 H 1.837 0.03 1 653 66 66 LYS HB3 H 1.837 0.03 1 654 66 66 LYS HG2 H 1.643 0.03 2 655 66 66 LYS HG3 H 1.351 0.03 2 656 66 66 LYS HD2 H 1.974 0.03 1 657 66 66 LYS HD3 H 1.974 0.03 1 658 66 66 LYS HE2 H 2.861 0.03 2 659 66 66 LYS HE3 H 2.795 0.03 2 660 66 66 LYS C C 177.729 0.3 1 661 66 66 LYS CA C 60.026 0.3 1 662 66 66 LYS CB C 32.796 0.3 1 663 66 66 LYS CG C 25.793 0.3 1 664 66 66 LYS CD C 27.202 0.3 1 665 66 66 LYS CE C 41.964 0.3 1 666 66 66 LYS N N 120.178 0.3 1 667 67 67 LEU H H 8.097 0.03 1 668 67 67 LEU HA H 4.028 0.03 1 669 67 67 LEU HB2 H 1.882 0.03 2 670 67 67 LEU HB3 H 1.77 0.03 2 671 67 67 LEU HG H 1.63 0.03 1 672 67 67 LEU HD1 H 0.964 0.03 2 673 67 67 LEU HD2 H 0.987 0.03 2 674 67 67 LEU C C 178.88 0.3 1 675 67 67 LEU CA C 58.601 0.3 1 676 67 67 LEU CB C 41.145 0.3 1 677 67 67 LEU CG C 26.961 0.3 1 678 67 67 LEU CD1 C 23.708 0.3 2 679 67 67 LEU CD2 C 25.046 0.3 2 680 67 67 LEU N N 117.7 0.3 1 681 68 68 GLN H H 7.784 0.03 1 682 68 68 GLN HA H 4.033 0.03 1 683 68 68 GLN HB2 H 2.144 0.03 2 684 68 68 GLN HB3 H 2.082 0.03 2 685 68 68 GLN HG2 H 2.412 0.03 2 686 68 68 GLN HG3 H 2.52 0.03 2 687 68 68 GLN HE21 H 7.555 0.03 2 688 68 68 GLN HE22 H 6.939 0.03 2 689 68 68 GLN C C 178.579 0.3 1 690 68 68 GLN CA C 58.966 0.3 1 691 68 68 GLN CB C 28.156 0.3 1 692 68 68 GLN CG C 33.845 0.3 1 693 68 68 GLN CD C 180.255 0.3 1 694 68 68 GLN N N 116.98 0.3 1 695 68 68 GLN NE2 N 112.448 0.3 1 696 69 69 ALA H H 8.012 0.03 1 697 69 69 ALA HA H 4.046 0.03 1 698 69 69 ALA HB H 1.376 0.03 1 699 69 69 ALA C C 181.374 0.3 1 700 69 69 ALA CA C 55.008 0.3 1 701 69 69 ALA CB C 18.225 0.3 1 702 69 69 ALA N N 121.532 0.3 1 703 70 70 LEU H H 8.107 0.03 1 704 70 70 LEU HA H 3.745 0.03 1 705 70 70 LEU HB2 H 0.026 0.03 2 706 70 70 LEU HB3 H 1.438 0.03 2 707 70 70 LEU HG H 1.633 0.03 1 708 70 70 LEU HD1 H 0.637 0.03 2 709 70 70 LEU HD2 H 0.472 0.03 2 710 70 70 LEU C C 178.386 0.3 1 711 70 70 LEU CA C 57.532 0.3 1 712 70 70 LEU CB C 39.854 0.3 1 713 70 70 LEU CG C 26.689 0.3 1 714 70 70 LEU CD1 C 26.733 0.3 2 715 70 70 LEU CD2 C 23.198 0.3 2 716 70 70 LEU N N 121.549 0.3 1 717 71 71 ASN H H 8.493 0.03 1 718 71 71 ASN HA H 4.528 0.03 1 719 71 71 ASN HB2 H 3.147 0.03 2 720 71 71 ASN HB3 H 2.563 0.03 2 721 71 71 ASN HD21 H 6.327 0.03 2 722 71 71 ASN HD22 H 7.643 0.03 2 723 71 71 ASN C C 178.047 0.3 1 724 71 71 ASN CA C 56.208 0.3 1 725 71 71 ASN CB C 36.99 0.3 1 726 71 71 ASN CG C 175.041 0.3 1 727 71 71 ASN N N 118.942 0.3 1 728 71 71 ASN ND2 N 107.224 0.3 1 729 72 72 MET H H 8.098 0.03 1 730 72 72 MET HA H 4.352 0.03 1 731 72 72 MET HB2 H 2.182 0.03 1 732 72 72 MET HB3 H 2.182 0.03 1 733 72 72 MET HG2 H 2.664 0.03 2 734 72 72 MET HG3 H 2.634 0.03 2 735 72 72 MET HE H 2.03 0.03 1 736 72 72 MET C C 178.711 0.3 1 737 72 72 MET CA C 57.396 0.3 1 738 72 72 MET CB C 31.124 0.3 1 739 72 72 MET CG C 32.433 0.3 1 740 72 72 MET CE C 16.678 0.3 1 741 72 72 MET N N 117.571 0.3 1 742 73 73 ALA H H 8.119 0.03 1 743 73 73 ALA HA H 4.113 0.03 1 744 73 73 ALA HB H 1.33 0.03 1 745 73 73 ALA C C 180.073 0.3 1 746 73 73 ALA CA C 55.135 0.3 1 747 73 73 ALA CB C 17.342 0.3 1 748 73 73 ALA N N 124.6 0.3 1 749 74 74 PHE H H 8.398 0.03 1 750 74 74 PHE HA H 4.01 0.03 1 751 74 74 PHE HB2 H 3.15 0.03 2 752 74 74 PHE HB3 H 3.423 0.03 2 753 74 74 PHE HD1 H 7.352 0.03 1 754 74 74 PHE HD2 H 7.352 0.03 1 755 74 74 PHE HE1 H 7.613 0.03 1 756 74 74 PHE HE2 H 7.613 0.03 1 757 74 74 PHE HZ H 6.943 0.03 1 758 74 74 PHE C C 176.839 0.3 1 759 74 74 PHE CA C 61.95 0.3 1 760 74 74 PHE CB C 39.844 0.3 1 761 74 74 PHE CD1 C 129.962 0.3 1 762 74 74 PHE CD2 C 129.962 0.3 1 763 74 74 PHE CE1 C 131.745 0.3 1 764 74 74 PHE CE2 C 131.745 0.3 1 765 74 74 PHE N N 119.206 0.3 1 766 75 75 ALA H H 9.001 0.03 1 767 75 75 ALA HA H 3.812 0.03 1 768 75 75 ALA HB H 1.563 0.03 1 769 75 75 ALA C C 179.393 0.3 1 770 75 75 ALA CA C 55.704 0.3 1 771 75 75 ALA CB C 20.461 0.3 1 772 75 75 ALA N N 120.151 0.3 1 773 76 76 SER H H 8.731 0.03 1 774 76 76 SER HA H 4.095 0.03 1 775 76 76 SER HB2 H 3.936 0.03 2 776 76 76 SER HB3 H 4.024 0.03 2 777 76 76 SER C C 176.992 0.3 1 778 76 76 SER CA C 62.369 0.3 1 779 76 76 SER CB C 62.771 0.3 1 780 76 76 SER N N 112.298 0.3 1 781 77 77 SER H H 7.465 0.03 1 782 77 77 SER HA H 4.275 0.03 1 783 77 77 SER HB2 H 3.857 0.03 2 784 77 77 SER HB3 H 3.746 0.03 2 785 77 77 SER C C 176.749 0.3 1 786 77 77 SER CA C 62.092 0.3 1 787 77 77 SER CB C 63.165 0.3 1 788 77 77 SER N N 117.361 0.3 1 789 78 78 MET H H 7.91 0.03 1 790 78 78 MET HA H 4.471 0.03 1 791 78 78 MET HB2 H 1.693 0.03 2 792 78 78 MET HB3 H 2.093 0.03 2 793 78 78 MET HG2 H 1.958 0.03 2 794 78 78 MET HG3 H 2.254 0.03 2 795 78 78 MET HE H 1.673 0.03 1 796 78 78 MET C C 178.399 0.3 1 797 78 78 MET CA C 56.241 0.3 1 798 78 78 MET CB C 32.577 0.3 1 799 78 78 MET CG C 32.915 0.3 1 800 78 78 MET CE C 18.955 0.3 1 801 78 78 MET N N 118.15 0.3 1 802 79 79 ALA H H 8.761 0.03 1 803 79 79 ALA HA H 3.889 0.03 1 804 79 79 ALA HB H 1.52 0.03 1 805 79 79 ALA C C 179.487 0.3 1 806 79 79 ALA CA C 55.47 0.3 1 807 79 79 ALA CB C 18.806 0.3 1 808 79 79 ALA N N 121.498 0.3 1 809 80 80 GLU H H 7.533 0.03 1 810 80 80 GLU HA H 4.017 0.03 1 811 80 80 GLU HB2 H 2.099 0.03 2 812 80 80 GLU HB3 H 2.171 0.03 2 813 80 80 GLU HG2 H 2.42 0.03 2 814 80 80 GLU HG3 H 2.252 0.03 2 815 80 80 GLU C C 178.778 0.3 1 816 80 80 GLU CA C 59.119 0.3 1 817 80 80 GLU CB C 29.775 0.3 1 818 80 80 GLU CG C 36.295 0.3 1 819 80 80 GLU CD C 183.655 0.3 1 820 80 80 GLU N N 116.273 0.3 1 821 81 81 ILE H H 7.416 0.03 1 822 81 81 ILE HA H 3.99 0.03 1 823 81 81 ILE HB H 1.907 0.03 1 824 81 81 ILE HG12 H 1.32 0.03 2 825 81 81 ILE HG13 H 1.746 0.03 2 826 81 81 ILE HG2 H 0.987 0.03 1 827 81 81 ILE HD1 H 0.783 0.03 1 828 81 81 ILE C C 177.996 0.3 1 829 81 81 ILE CA C 63.436 0.3 1 830 81 81 ILE CB C 38.589 0.3 1 831 81 81 ILE CG1 C 28.809 0.3 1 832 81 81 ILE CG2 C 18.092 0.3 1 833 81 81 ILE CD1 C 13.433 0.3 1 834 81 81 ILE N N 118.516 0.3 1 835 82 82 ALA H H 8.463 0.03 1 836 82 82 ALA HA H 4.068 0.03 1 837 82 82 ALA HB H 1.423 0.03 1 838 82 82 ALA C C 176.576 0.3 1 839 82 82 ALA CA C 54.508 0.3 1 840 82 82 ALA CB C 18.199 0.3 1 841 82 82 ALA N N 120.612 0.3 1 842 83 83 ALA H H 7.459 0.03 1 843 83 83 ALA HA H 4.307 0.03 1 844 83 83 ALA HB H 1.499 0.03 1 845 83 83 ALA C C 177.992 0.3 1 846 83 83 ALA CA C 52.953 0.3 1 847 83 83 ALA CB C 19.294 0.3 1 848 83 83 ALA N N 115.787 0.3 1 849 84 84 VAL H H 7.35 0.03 1 850 84 84 VAL HA H 3.946 0.03 1 851 84 84 VAL HB H 2.177 0.03 1 852 84 84 VAL HG1 H 1.037 0.03 2 853 84 84 VAL HG2 H 1.135 0.03 2 854 84 84 VAL C C 176.25 0.3 1 855 84 84 VAL CA C 63.671 0.3 1 856 84 84 VAL CB C 32.213 0.3 1 857 84 84 VAL CG1 C 21.365 0.3 2 858 84 84 VAL CG2 C 21.451 0.3 2 859 84 84 VAL N N 118.265 0.3 1 860 85 85 GLU H H 8.481 0.03 1 861 85 85 GLU HA H 4.363 0.03 1 862 85 85 GLU HB2 H 2.068 0.03 1 863 85 85 GLU HB3 H 2.068 0.03 1 864 85 85 GLU HG2 H 2.239 0.03 2 865 85 85 GLU HG3 H 2.328 0.03 2 866 85 85 GLU C C 176.581 0.3 1 867 85 85 GLU CA C 56.705 0.3 1 868 85 85 GLU CB C 30.251 0.3 1 869 85 85 GLU CG C 36.543 0.3 1 870 85 85 GLU CD C 184.054 0.3 1 871 85 85 GLU N N 125.093 0.3 1 872 86 86 GLN H H 8.218 0.03 1 873 86 86 GLN HA H 4.362 0.03 1 874 86 86 GLN HB2 H 2.136 0.03 2 875 86 86 GLN HB3 H 2.017 0.03 2 876 86 86 GLN HG2 H 2.385 0.03 1 877 86 86 GLN HG3 H 2.385 0.03 1 878 86 86 GLN HE21 H 7.505 0.03 2 879 86 86 GLN HE22 H 6.87 0.03 2 880 86 86 GLN C C 176.399 0.3 1 881 86 86 GLN CA C 56.289 0.3 1 882 86 86 GLN CB C 29.565 0.3 1 883 86 86 GLN CG C 33.943 0.3 1 884 86 86 GLN CD C 180.297 0.3 1 885 86 86 GLN N N 121.618 0.3 1 886 86 86 GLN NE2 N 112.008 0.3 1 887 87 87 GLY H H 8.601 0.03 1 888 87 87 GLY HA2 H 4.294 0.03 2 889 87 87 GLY HA3 H 3.854 0.03 2 890 87 87 GLY C C 174.995 0.3 1 891 87 87 GLY CA C 45.525 0.3 1 892 87 87 GLY N N 111.129 0.3 1 893 88 88 GLY H H 8.444 0.03 1 894 88 88 GLY HA2 H 3.881 0.03 1 895 88 88 GLY HA3 H 3.881 0.03 1 896 88 88 GLY C C 174.641 0.3 1 897 88 88 GLY CA C 45.756 0.3 1 898 88 88 GLY N N 109.163 0.3 1 899 89 89 MET H H 8.226 0.03 1 900 89 89 MET HA H 4.674 0.03 1 901 89 89 MET HB2 H 2.088 0.03 1 902 89 89 MET HB3 H 2.088 0.03 1 903 89 89 MET HG2 H 2.574 0.03 2 904 89 89 MET HG3 H 2.173 0.03 2 905 89 89 MET HE H 2.067 0.03 1 906 89 89 MET C C 175.938 0.3 1 907 89 89 MET CA C 54.762 0.3 1 908 89 89 MET CB C 32.757 0.3 1 909 89 89 MET CG C 31.958 0.3 1 910 89 89 MET CE C 17.53 0.3 1 911 89 89 MET N N 120.16 0.3 1 912 90 90 SER H H 8.316 0.03 1 913 90 90 SER HA H 4.433 0.03 1 914 90 90 SER HB2 H 4.288 0.03 2 915 90 90 SER HB3 H 4.029 0.03 2 916 90 90 SER C C 175.086 0.3 1 917 90 90 SER CA C 58.033 0.3 1 918 90 90 SER CB C 64.797 0.3 1 919 90 90 SER N N 116.97 0.3 1 920 91 91 MET HA H 4.364 0.03 1 921 91 91 MET HB2 H 1.965 0.03 2 922 91 91 MET HB3 H 2.072 0.03 2 923 91 91 MET HG2 H 2.578 0.03 1 924 91 91 MET HG3 H 2.578 0.03 1 925 91 91 MET HE H 1.965 0.03 1 926 91 91 MET CA C 58.439 0.3 1 927 91 91 MET CB C 32.942 0.3 1 928 91 91 MET CG C 32.029 0.3 1 929 91 91 MET CE C 17.636 0.3 1 930 92 92 ALA H H 8.219 0.03 1 931 92 92 ALA HA H 4.147 0.03 1 932 92 92 ALA HB H 1.439 0.03 1 933 92 92 ALA C C 179.691 0.3 1 934 92 92 ALA CA C 55.371 0.3 1 935 92 92 ALA CB C 18.158 0.3 1 936 93 93 VAL H H 7.62 0.03 1 937 93 93 VAL HA H 3.693 0.03 1 938 93 93 VAL HB H 2.16 0.03 1 939 93 93 VAL HG1 H 0.937 0.03 2 940 93 93 VAL HG2 H 1.081 0.03 2 941 93 93 VAL C C 179.739 0.3 1 942 93 93 VAL CA C 66.247 0.3 1 943 93 93 VAL CB C 31.753 0.3 1 944 93 93 VAL CG1 C 21.175 0.3 2 945 93 93 VAL CG2 C 22.978 0.3 2 946 93 93 VAL N N 119.155 0.3 1 947 94 94 LYS H H 8.221 0.03 1 948 94 94 LYS HA H 3.621 0.03 1 949 94 94 LYS HB2 H 2.061 0.03 2 950 94 94 LYS HB3 H 1.644 0.03 2 951 94 94 LYS HG2 H 1.417 0.03 2 952 94 94 LYS HG3 H 0.842 0.03 2 953 94 94 LYS HD2 H 1.827 0.03 2 954 94 94 LYS HD3 H 1.641 0.03 2 955 94 94 LYS HE2 H 2.893 0.03 2 956 94 94 LYS HE3 H 3.141 0.03 2 957 94 94 LYS C C 178.516 0.3 1 958 94 94 LYS CA C 60.694 0.3 1 959 94 94 LYS CB C 32.984 0.3 1 960 94 94 LYS CG C 26.479 0.3 1 961 94 94 LYS CD C 29.623 0.3 1 962 94 94 LYS CE C 42.238 0.3 1 963 94 94 LYS N N 120.198 0.3 1 964 95 95 THR H H 8.785 0.03 1 965 95 95 THR HA H 3.807 0.03 1 966 95 95 THR HB H 4.253 0.03 1 967 95 95 THR HG2 H 1.181 0.03 1 968 95 95 THR C C 176.286 0.3 1 969 95 95 THR CA C 68.047 0.3 1 970 95 95 THR CB C 68.064 0.3 1 971 95 95 THR CG2 C 21.171 0.3 1 972 95 95 THR N N 115.625 0.3 1 973 96 96 ASN H H 8.294 0.03 1 974 96 96 ASN HA H 4.434 0.03 1 975 96 96 ASN HB2 H 2.915 0.03 1 976 96 96 ASN HB3 H 2.915 0.03 1 977 96 96 ASN HD21 H 7.626 0.03 2 978 96 96 ASN HD22 H 6.894 0.03 2 979 96 96 ASN C C 177.064 0.3 1 980 96 96 ASN CA C 56.315 0.3 1 981 96 96 ASN CB C 37.666 0.3 1 982 96 96 ASN CG C 176.35 0.3 1 983 96 96 ASN N N 120.33 0.3 1 984 96 96 ASN ND2 N 112.021 0.3 1 985 97 97 ALA H H 7.991 0.03 1 986 97 97 ALA HA H 4.396 0.03 1 987 97 97 ALA HB H 1.631 0.03 1 988 97 97 ALA C C 181.354 0.3 1 989 97 97 ALA CA C 55.141 0.3 1 990 97 97 ALA CB C 18.552 0.3 1 991 97 97 ALA N N 121.915 0.3 1 992 98 98 ILE H H 8.282 0.03 1 993 98 98 ILE HA H 3.894 0.03 1 994 98 98 ILE HB H 2.344 0.03 1 995 98 98 ILE HG12 H 1.249 0.03 2 996 98 98 ILE HG13 H 2.28 0.03 2 997 98 98 ILE HG2 H 1.089 0.03 1 998 98 98 ILE HD1 H 0.986 0.03 1 999 98 98 ILE C C 177.5 0.3 1 1000 98 98 ILE CA C 66.065 0.3 1 1001 98 98 ILE CB C 38.192 0.3 1 1002 98 98 ILE CG1 C 30.248 0.3 1 1003 98 98 ILE CG2 C 16.636 0.3 1 1004 98 98 ILE CD1 C 14.424 0.3 1 1005 98 98 ILE N N 120.844 0.3 1 1006 99 99 VAL H H 8.518 0.03 1 1007 99 99 VAL HA H 3.638 0.03 1 1008 99 99 VAL HB H 2.33 0.03 1 1009 99 99 VAL HG1 H 1.037 0.03 2 1010 99 99 VAL HG2 H 1.152 0.03 2 1011 99 99 VAL C C 177.835 0.3 1 1012 99 99 VAL CA C 68.021 0.3 1 1013 99 99 VAL CB C 31.488 0.3 1 1014 99 99 VAL CG1 C 21.486 0.3 2 1015 99 99 VAL CG2 C 22.681 0.3 2 1016 99 99 VAL N N 121.383 0.3 1 1017 100 100 ASP H H 8.783 0.03 1 1018 100 100 ASP HA H 4.633 0.03 1 1019 100 100 ASP HB2 H 2.851 0.03 2 1020 100 100 ASP HB3 H 2.744 0.03 2 1021 100 100 ASP C C 179.799 0.3 1 1022 100 100 ASP CA C 57.685 0.3 1 1023 100 100 ASP CB C 40.315 0.3 1 1024 100 100 ASP CG C 177.059 0.3 1 1025 100 100 ASP N N 120.007 0.3 1 1026 101 101 GLY H H 8.508 0.03 1 1027 101 101 GLY HA2 H 3.888 0.03 2 1028 101 101 GLY HA3 H 3.623 0.03 2 1029 101 101 GLY C C 175.849 0.3 1 1030 101 101 GLY CA C 47.277 0.3 1 1031 101 101 GLY N N 109.354 0.3 1 1032 102 102 LEU H H 8.987 0.03 1 1033 102 102 LEU HA H 4.23 0.03 1 1034 102 102 LEU HB2 H 2.668 0.03 2 1035 102 102 LEU HB3 H 1.623 0.03 2 1036 102 102 LEU HG H 2.49 0.03 1 1037 102 102 LEU HD1 H 0.863 0.03 2 1038 102 102 LEU HD2 H 1.071 0.03 2 1039 102 102 LEU C C 178.376 0.3 1 1040 102 102 LEU CA C 58.346 0.3 1 1041 102 102 LEU CB C 43.408 0.3 1 1042 102 102 LEU CG C 26.327 0.3 1 1043 102 102 LEU CD1 C 24.609 0.3 2 1044 102 102 LEU CD2 C 27.335 0.3 2 1045 102 102 LEU N N 123.481 0.3 1 1046 103 103 ASN H H 8.489 0.03 1 1047 103 103 ASN HA H 4.873 0.03 1 1048 103 103 ASN HB2 H 3.063 0.03 1 1049 103 103 ASN HB3 H 3.063 0.03 1 1050 103 103 ASN HD21 H 7.997 0.03 2 1051 103 103 ASN HD22 H 6.946 0.03 2 1052 103 103 ASN C C 178.836 0.3 1 1053 103 103 ASN CA C 56.861 0.3 1 1054 103 103 ASN CB C 38.53 0.3 1 1055 103 103 ASN CG C 175.21 0.3 1 1056 103 103 ASN N N 118.005 0.3 1 1057 103 103 ASN ND2 N 113.281 0.3 1 1058 104 104 SER H H 8.704 0.03 1 1059 104 104 SER HA H 4.354 0.03 1 1060 104 104 SER HB2 H 4.026 0.03 2 1061 104 104 SER HB3 H 3.959 0.03 2 1062 104 104 SER C C 176.154 0.3 1 1063 104 104 SER CA C 61.766 0.3 1 1064 104 104 SER CB C 62.781 0.3 1 1065 104 104 SER N N 116.341 0.3 1 1066 105 105 ALA H H 8.775 0.03 1 1067 105 105 ALA HA H 3.895 0.03 1 1068 105 105 ALA HB H 0.942 0.03 1 1069 105 105 ALA C C 181.777 0.3 1 1070 105 105 ALA CA C 55.568 0.3 1 1071 105 105 ALA CB C 17.792 0.3 1 1072 105 105 ALA N N 123.071 0.3 1 1073 106 106 PHE H H 8.911 0.03 1 1074 106 106 PHE HA H 4.217 0.03 1 1075 106 106 PHE HB2 H 3.737 0.03 2 1076 106 106 PHE HB3 H 3.212 0.03 2 1077 106 106 PHE HD1 H 7.317 0.03 1 1078 106 106 PHE HD2 H 7.317 0.03 1 1079 106 106 PHE HE1 H 6.899 0.03 1 1080 106 106 PHE HE2 H 6.899 0.03 1 1081 106 106 PHE HZ H 5.844 0.03 1 1082 106 106 PHE C C 179.12 0.3 1 1083 106 106 PHE CA C 65.602 0.3 1 1084 106 106 PHE CB C 37.936 0.3 1 1085 106 106 PHE CD1 C 132.471 0.3 1 1086 106 106 PHE CD2 C 132.471 0.3 1 1087 106 106 PHE CE1 C 130.744 0.3 1 1088 106 106 PHE CE2 C 130.744 0.3 1 1089 106 106 PHE N N 121.698 0.3 1 1090 107 107 TYR H H 8.058 0.03 1 1091 107 107 TYR HA H 4.049 0.03 1 1092 107 107 TYR HB2 H 3.127 0.03 1 1093 107 107 TYR HB3 H 3.127 0.03 1 1094 107 107 TYR HD1 H 6.99 0.03 1 1095 107 107 TYR HD2 H 6.99 0.03 1 1096 107 107 TYR HE1 H 7.095 0.03 1 1097 107 107 TYR HE2 H 7.095 0.03 1 1098 107 107 TYR C C 179.194 0.3 1 1099 107 107 TYR CA C 62.752 0.3 1 1100 107 107 TYR CB C 37.947 0.3 1 1101 107 107 TYR CD1 C 132.5 0.3 1 1102 107 107 TYR CD2 C 132.5 0.3 1 1103 107 107 TYR CE1 C 118.047 0.3 1 1104 107 107 TYR CE2 C 118.047 0.3 1 1105 107 107 TYR N N 122.796 0.3 1 1106 108 108 MET H H 8.862 0.03 1 1107 108 108 MET HA H 4.103 0.03 1 1108 108 108 MET HB2 H 2.109 0.03 2 1109 108 108 MET HB3 H 1.905 0.03 2 1110 108 108 MET HG2 H 2.784 0.03 2 1111 108 108 MET HG3 H 2.64 0.03 2 1112 108 108 MET HE H 2.184 0.03 1 1113 108 108 MET C C 177.322 0.3 1 1114 108 108 MET CA C 57.928 0.3 1 1115 108 108 MET CB C 34.183 0.3 1 1116 108 108 MET CG C 32.243 0.3 1 1117 108 108 MET CE C 17.518 0.3 1 1118 108 108 MET N N 117.054 0.3 1 1119 109 109 THR H H 7.886 0.03 1 1120 109 109 THR HA H 4.157 0.03 1 1121 109 109 THR HB H 4.16 0.03 1 1122 109 109 THR HG1 H 5.631 0.03 1 1123 109 109 THR HG2 H 1.326 0.03 1 1124 109 109 THR C C 175.411 0.3 1 1125 109 109 THR CA C 65.356 0.3 1 1126 109 109 THR CB C 70.179 0.3 1 1127 109 109 THR CG2 C 21.974 0.3 1 1128 109 109 THR N N 110.739 0.3 1 1129 110 110 THR H H 8.263 0.03 1 1130 110 110 THR HA H 4.418 0.03 1 1131 110 110 THR HB H 4.38 0.03 1 1132 110 110 THR HG2 H 1.109 0.03 1 1133 110 110 THR C C 175.44 0.3 1 1134 110 110 THR CA C 61.749 0.3 1 1135 110 110 THR CB C 71.964 0.3 1 1136 110 110 THR CG2 C 21.119 0.3 1 1137 110 110 THR N N 108.848 0.3 1 1138 111 111 GLY H H 7.943 0.03 1 1139 111 111 GLY HA2 H 4.178 0.03 2 1140 111 111 GLY HA3 H 3.681 0.03 2 1141 111 111 GLY C C 172.514 0.3 1 1142 111 111 GLY CA C 45.69 0.3 1 1143 111 111 GLY N N 111.287 0.3 1 1144 112 112 ALA H H 7.81 0.03 1 1145 112 112 ALA HA H 4.554 0.03 1 1146 112 112 ALA HB H 1.292 0.03 1 1147 112 112 ALA C C 174.108 0.3 1 1148 112 112 ALA CA C 50.871 0.3 1 1149 112 112 ALA CB C 22.144 0.3 1 1150 112 112 ALA N N 122.515 0.3 1 1151 113 113 ALA H H 7.958 0.03 1 1152 113 113 ALA HA H 4.203 0.03 1 1153 113 113 ALA HB H 1.38 0.03 1 1154 113 113 ALA C C 177.918 0.3 1 1155 113 113 ALA CA C 51.407 0.3 1 1156 113 113 ALA CB C 20.658 0.3 1 1157 113 113 ALA N N 119.474 0.3 1 1158 114 114 ASN H H 8.52 0.03 1 1159 114 114 ASN HA H 4.615 0.03 1 1160 114 114 ASN HB2 H 1.498 0.03 2 1161 114 114 ASN HB3 H 1.373 0.03 2 1162 114 114 ASN HD21 H 6.024 0.03 2 1163 114 114 ASN HD22 H 6.806 0.03 2 1164 114 114 ASN C C 171.528 0.3 1 1165 114 114 ASN CA C 50.017 0.3 1 1166 114 114 ASN CB C 36.8 0.3 1 1167 114 114 ASN CG C 175.21 0.3 1 1168 114 114 ASN N N 115.489 0.3 1 1169 114 114 ASN ND2 N 111.666 0.3 1 1170 115 115 PRO HA H 4.344 0.03 1 1171 115 115 PRO HB2 H 1.939 0.03 2 1172 115 115 PRO HB3 H 2.329 0.03 2 1173 115 115 PRO HG2 H 2.055 0.03 2 1174 115 115 PRO HG3 H 1.968 0.03 2 1175 115 115 PRO HD2 H 3.259 0.03 2 1176 115 115 PRO HD3 H 3.798 0.03 2 1177 115 115 PRO C C 178.604 0.3 1 1178 115 115 PRO CA C 64.513 0.3 1 1179 115 115 PRO CB C 31.68 0.3 1 1180 115 115 PRO CG C 27.439 0.3 1 1181 115 115 PRO CD C 50.101 0.3 1 1182 116 116 GLN H H 8.199 0.03 1 1183 116 116 GLN HA H 4.065 0.03 1 1184 116 116 GLN HB2 H 2.141 0.03 2 1185 116 116 GLN HB3 H 2.057 0.03 2 1186 116 116 GLN HG2 H 2.424 0.03 2 1187 116 116 GLN HG3 H 2.519 0.03 2 1188 116 116 GLN HE21 H 7.635 0.03 2 1189 116 116 GLN HE22 H 6.832 0.03 2 1190 116 116 GLN C C 178.465 0.3 1 1191 116 116 GLN CA C 59.444 0.3 1 1192 116 116 GLN CB C 27.627 0.3 1 1193 116 116 GLN CG C 33.91 0.3 1 1194 116 116 GLN CD C 180.257 0.3 1 1195 116 116 GLN N N 117.398 0.3 1 1196 116 116 GLN NE2 N 112.33 0.3 1 1197 117 117 PHE H H 7.347 0.03 1 1198 117 117 PHE HA H 4.136 0.03 1 1199 117 117 PHE HB2 H 2.864 0.03 2 1200 117 117 PHE HB3 H 2.605 0.03 2 1201 117 117 PHE HD1 H 7.139 0.03 1 1202 117 117 PHE HD2 H 7.139 0.03 1 1203 117 117 PHE HE1 H 6.899 0.03 1 1204 117 117 PHE HE2 H 6.899 0.03 1 1205 117 117 PHE C C 177.689 0.3 1 1206 117 117 PHE CA C 60.503 0.3 1 1207 117 117 PHE CB C 39.702 0.3 1 1208 117 117 PHE CD1 C 131.274 0.3 1 1209 117 117 PHE CD2 C 131.274 0.3 1 1210 117 117 PHE CE1 C 133.033 0.3 1 1211 117 117 PHE CE2 C 133.033 0.3 1 1212 117 117 PHE N N 120.191 0.3 1 1213 118 118 VAL H H 7.775 0.03 1 1214 118 118 VAL HA H 3.43 0.03 1 1215 118 118 VAL HB H 2.176 0.03 1 1216 118 118 VAL HG1 H 1.151 0.03 2 1217 118 118 VAL HG2 H 1.365 0.03 2 1218 118 118 VAL C C 177.251 0.3 1 1219 118 118 VAL CA C 68.068 0.3 1 1220 118 118 VAL CB C 31.734 0.3 1 1221 118 118 VAL CG1 C 22.678 0.3 2 1222 118 118 VAL CG2 C 23.778 0.3 2 1223 118 118 VAL N N 118.465 0.3 1 1224 119 119 ASN H H 8.629 0.03 1 1225 119 119 ASN HA H 4.438 0.03 1 1226 119 119 ASN HB2 H 2.917 0.03 2 1227 119 119 ASN HB3 H 2.811 0.03 2 1228 119 119 ASN HD21 H 7.586 0.03 2 1229 119 119 ASN HD22 H 6.952 0.03 2 1230 119 119 ASN C C 178.559 0.3 1 1231 119 119 ASN CA C 56.282 0.3 1 1232 119 119 ASN CB C 37.837 0.3 1 1233 119 119 ASN CG C 177.822 0.3 1 1234 119 119 ASN N N 118.212 0.3 1 1235 119 119 ASN ND2 N 112.427 0.3 1 1236 120 120 GLU H H 8.044 0.03 1 1237 120 120 GLU HA H 4.075 0.03 1 1238 120 120 GLU HB2 H 2.061 0.03 2 1239 120 120 GLU HB3 H 1.912 0.03 2 1240 120 120 GLU HG2 H 2.293 0.03 2 1241 120 120 GLU HG3 H 2.161 0.03 2 1242 120 120 GLU C C 178.961 0.3 1 1243 120 120 GLU CA C 59.403 0.3 1 1244 120 120 GLU CB C 29.002 0.3 1 1245 120 120 GLU CG C 35.99 0.3 1 1246 120 120 GLU CD C 182.975 0.3 1 1247 120 120 GLU N N 122.018 0.3 1 1248 121 121 MET H H 8.327 0.03 1 1249 121 121 MET HA H 4.474 0.03 1 1250 121 121 MET HB2 H 1.993 0.03 2 1251 121 121 MET HB3 H 1.776 0.03 2 1252 121 121 MET HG2 H 2.273 0.03 2 1253 121 121 MET HG3 H 2.384 0.03 2 1254 121 121 MET C C 178.242 0.3 1 1255 121 121 MET CA C 56.446 0.3 1 1256 121 121 MET CB C 30.92 0.3 1 1257 121 121 MET CG C 32.708 0.3 1 1258 121 121 MET N N 118.775 0.3 1 1259 122 122 ARG H H 8.785 0.03 1 1260 122 122 ARG HA H 3.726 0.03 1 1261 122 122 ARG HB2 H 2.023 0.03 2 1262 122 122 ARG HB3 H 1.928 0.03 2 1263 122 122 ARG HG2 H 1.602 0.03 2 1264 122 122 ARG HG3 H 1.689 0.03 2 1265 122 122 ARG HD2 H 3.252 0.03 1 1266 122 122 ARG HD3 H 3.252 0.03 1 1267 122 122 ARG C C 178.952 0.3 1 1268 122 122 ARG CA C 60.461 0.3 1 1269 122 122 ARG CB C 29.983 0.3 1 1270 122 122 ARG CG C 27.435 0.3 1 1271 122 122 ARG CD C 43.458 0.3 1 1272 122 122 ARG N N 119.745 0.3 1 1273 123 123 SER H H 7.894 0.03 1 1274 123 123 SER HA H 4.211 0.03 1 1275 123 123 SER HB2 H 4.019 0.03 1 1276 123 123 SER HB3 H 4.019 0.03 1 1277 123 123 SER C C 176.709 0.3 1 1278 123 123 SER CA C 61.914 0.3 1 1279 123 123 SER CB C 62.773 0.3 1 1280 123 123 SER N N 114.867 0.3 1 1281 124 124 LEU H H 8.402 0.03 1 1282 124 124 LEU HA H 4.152 0.03 1 1283 124 124 LEU HB2 H 1.954 0.03 2 1284 124 124 LEU HB3 H 1.43 0.03 2 1285 124 124 LEU HG H 1.832 0.03 1 1286 124 124 LEU HD1 H 0.893 0.03 2 1287 124 124 LEU HD2 H 0.878 0.03 2 1288 124 124 LEU C C 178.931 0.3 1 1289 124 124 LEU CA C 58.188 0.3 1 1290 124 124 LEU CB C 42.889 0.3 1 1291 124 124 LEU CG C 26.792 0.3 1 1292 124 124 LEU CD1 C 24.998 0.3 2 1293 124 124 LEU CD2 C 23.46 0.3 2 1294 124 124 LEU N N 122.914 0.3 1 1295 125 125 ILE H H 8.683 0.03 1 1296 125 125 ILE HA H 3.524 0.03 1 1297 125 125 ILE HB H 1.855 0.03 1 1298 125 125 ILE HG12 H 1.148 0.03 2 1299 125 125 ILE HG13 H 2.022 0.03 2 1300 125 125 ILE HG2 H 0.82 0.03 1 1301 125 125 ILE HD1 H 0.832 0.03 1 1302 125 125 ILE C C 178.707 0.3 1 1303 125 125 ILE CA C 66.171 0.3 1 1304 125 125 ILE CB C 38.195 0.3 1 1305 125 125 ILE CG1 C 30.012 0.3 1 1306 125 125 ILE CG2 C 16.407 0.3 1 1307 125 125 ILE CD1 C 14.06 0.3 1 1308 125 125 ILE N N 117.982 0.3 1 1309 126 126 SER H H 8.086 0.03 1 1310 126 126 SER HA H 4.214 0.03 1 1311 126 126 SER HB2 H 4.046 0.03 2 1312 126 126 SER HB3 H 3.995 0.03 2 1313 126 126 SER C C 176.208 0.3 1 1314 126 126 SER CA C 61.931 0.3 1 1315 126 126 SER CB C 62.803 0.3 1 1316 126 126 SER N N 115.273 0.3 1 1317 127 127 MET H H 8.146 0.03 1 1318 127 127 MET HA H 4.186 0.03 1 1319 127 127 MET HB2 H 2.254 0.03 2 1320 127 127 MET HB3 H 1.964 0.03 2 1321 127 127 MET HG2 H 2.696 0.03 2 1322 127 127 MET HG3 H 2.527 0.03 2 1323 127 127 MET C C 178.752 0.3 1 1324 127 127 MET CA C 58.691 0.3 1 1325 127 127 MET CB C 32.915 0.3 1 1326 127 127 MET CG C 31.732 0.3 1 1327 127 127 MET N N 121.786 0.3 1 1328 128 128 ILE H H 8.378 0.03 1 1329 128 128 ILE HA H 3.781 0.03 1 1330 128 128 ILE HB H 1.684 0.03 1 1331 128 128 ILE HG12 H 1.762 0.03 2 1332 128 128 ILE HG13 H 1.093 0.03 2 1333 128 128 ILE HG2 H 0.886 0.03 1 1334 128 128 ILE HD1 H 0.765 0.03 1 1335 128 128 ILE C C 178.715 0.3 1 1336 128 128 ILE CA C 64.443 0.3 1 1337 128 128 ILE CB C 38.702 0.3 1 1338 128 128 ILE CG1 C 28.74 0.3 1 1339 128 128 ILE CG2 C 17.991 0.3 1 1340 128 128 ILE CD1 C 14.277 0.3 1 1341 128 128 ILE N N 120.726 0.3 1 1342 129 129 SER H H 8.273 0.03 1 1343 129 129 SER HA H 4.263 0.03 1 1344 129 129 SER HB2 H 4.019 0.03 1 1345 129 129 SER HB3 H 4.019 0.03 1 1346 129 129 SER C C 175.805 0.3 1 1347 129 129 SER CA C 60.698 0.3 1 1348 129 129 SER CB C 62.704 0.3 1 1349 129 129 SER N N 115.352 0.3 1 1350 130 130 ALA H H 7.79 0.03 1 1351 130 130 ALA HA H 4.29 0.03 1 1352 130 130 ALA HB H 1.479 0.03 1 1353 130 130 ALA C C 178.594 0.3 1 1354 130 130 ALA CA C 53.203 0.3 1 1355 130 130 ALA CB C 18.476 0.3 1 1356 130 130 ALA N N 123.622 0.3 1 1357 131 131 ALA H H 7.769 0.03 1 1358 131 131 ALA HA H 4.256 0.03 1 1359 131 131 ALA HB H 1.481 0.03 1 1360 131 131 ALA C C 178.71 0.3 1 1361 131 131 ALA CA C 53.453 0.3 1 1362 131 131 ALA CB C 18.791 0.3 1 1363 131 131 ALA N N 120.953 0.3 1 1364 132 132 SER H H 7.998 0.03 1 1365 132 132 SER HA H 4.413 0.03 1 1366 132 132 SER HB2 H 3.93 0.03 1 1367 132 132 SER HB3 H 3.93 0.03 1 1368 132 132 SER C C 174.725 0.3 1 1369 132 132 SER CA C 59.03 0.3 1 1370 132 132 SER CB C 63.738 0.3 1 1371 132 132 SER N N 113.779 0.3 1 1372 133 133 ALA H H 7.978 0.03 1 1373 133 133 ALA HA H 4.335 0.03 1 1374 133 133 ALA HB H 1.438 0.03 1 1375 133 133 ALA C C 177.52 0.3 1 1376 133 133 ALA CA C 52.78 0.3 1 1377 133 133 ALA CB C 19.079 0.3 1 1378 133 133 ALA N N 124.625 0.3 1 1379 134 134 ASN H H 8.169 0.03 1 1380 134 134 ASN HA H 4.737 0.03 1 1381 134 134 ASN HB2 H 2.862 0.03 2 1382 134 134 ASN HB3 H 2.962 0.03 2 1383 134 134 ASN HD21 H 6.896 0.03 2 1384 134 134 ASN HD22 H 7.519 0.03 2 1385 134 134 ASN C C 175.037 0.3 1 1386 134 134 ASN CA C 53.439 0.3 1 1387 134 134 ASN CB C 39.194 0.3 1 1388 134 134 ASN N N 117.062 0.3 1 1389 134 134 ASN ND2 N 112.177 0.3 1 1390 135 135 GLU H H 8.214 0.03 1 1391 135 135 GLU HA H 4.309 0.03 1 1392 135 135 GLU HB2 H 2.059 0.03 1 1393 135 135 GLU HB3 H 2.059 0.03 1 1394 135 135 GLU HG2 H 2.239 0.03 1 1395 135 135 GLU HG3 H 2.239 0.03 1 1396 135 135 GLU C C 176.201 0.3 1 1397 135 135 GLU CA C 56.676 0.3 1 1398 135 135 GLU CB C 30.158 0.3 1 1399 135 135 GLU CG C 36.424 0.3 1 1400 135 135 GLU CD C 184.075 0.3 1 1401 135 135 GLU N N 120.898 0.3 1 1402 136 136 VAL H H 8.098 0.03 1 1403 136 136 VAL HA H 4.128 0.03 1 1404 136 136 VAL HB H 1.974 0.03 1 1405 136 136 VAL HG1 H 0.874 0.03 2 1406 136 136 VAL HG2 H 0.822 0.03 2 1407 136 136 VAL C C 175.685 0.3 1 1408 136 136 VAL CA C 62.708 0.3 1 1409 136 136 VAL CB C 32.692 0.3 1 1410 136 136 VAL CG1 C 20.447 0.3 2 1411 136 136 VAL CG2 C 21.169 0.3 2 1412 136 136 VAL N N 120.99 0.3 1 1413 137 137 SER H H 8.201 0.03 1 1414 137 137 SER HA H 4.477 0.03 1 1415 137 137 SER HB2 H 3.903 0.03 1 1416 137 137 SER HB3 H 3.903 0.03 1 1417 137 137 SER C C 172.969 0.3 1 1418 137 137 SER CA C 58.264 0.3 1 1419 137 137 SER CB C 63.401 0.3 1 1420 137 137 SER N N 119.864 0.3 1 1421 138 138 TYR H H 7.75 0.03 1 1422 138 138 TYR HA H 4.461 0.03 1 1423 138 138 TYR HB2 H 2.876 0.03 2 1424 138 138 TYR HB3 H 3.062 0.03 2 1425 138 138 TYR HD1 H 7.096 0.03 1 1426 138 138 TYR HD2 H 7.096 0.03 1 1427 138 138 TYR HE1 H 6.799 0.03 1 1428 138 138 TYR HE2 H 6.799 0.03 1 1429 138 138 TYR C C 180.422 0.3 1 1430 138 138 TYR CA C 59.249 0.3 1 1431 138 138 TYR CB C 39.492 0.3 1 1432 138 138 TYR CG C 131.79 0.3 1 1433 138 138 TYR CD1 C 133.377 0.3 1 1434 138 138 TYR CD2 C 133.377 0.3 1 1435 138 138 TYR CE1 C 118.197 0.3 1 1436 138 138 TYR CE2 C 118.197 0.3 1 1437 138 138 TYR N N 127.225 0.3 1 stop_ save_