data_11101 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the first thioredoxin domain of mouse Protein disulfide-isomerase A4 ; _BMRB_accession_number 11101 _BMRB_flat_file_name bmr11101.str _Entry_type original _Submission_date 2010-02-18 _Accession_date 2010-02-22 _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 Tochio N. . . 2 Koshiba S. . . 3 Inoue M. . . 4 Kigawa T. . . 5 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 767 "13C chemical shifts" 600 "15N chemical shifts" 137 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-02-17 original author . stop_ _Original_release_date 2011-02-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The solution structure of the first thioredoxin domain of mouse Protein disulfide-isomerase A4 ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tochio N. . . 2 Koshiba S. . . 3 Inoue M. . . 4 Kigawa T. . . 5 Yokoyama S. . . stop_ _Journal_abbreviation . _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 . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Protein disulfide-isomerase A4' _Enzyme_commission_number E.C.5.3.4.1 loop_ _Mol_system_component_name _Mol_label '1st thioredoxin domain' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common '1st thioredoxin domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; GSSGSSGDDDLEVKEENGVW VLNDGNFDNFVADKDTVLLE FYAPWCGHCKQFAPEYEKIA STLKDNDPPIAVAKIDATSA SMLASKFDVSGYPTIKILKK GQAVDYDGSRTQEEIVAKVR EVSQPDWTPPPEVTSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ASP 9 ASP 10 ASP 11 LEU 12 GLU 13 VAL 14 LYS 15 GLU 16 GLU 17 ASN 18 GLY 19 VAL 20 TRP 21 VAL 22 LEU 23 ASN 24 ASP 25 GLY 26 ASN 27 PHE 28 ASP 29 ASN 30 PHE 31 VAL 32 ALA 33 ASP 34 LYS 35 ASP 36 THR 37 VAL 38 LEU 39 LEU 40 GLU 41 PHE 42 TYR 43 ALA 44 PRO 45 TRP 46 CYS 47 GLY 48 HIS 49 CYS 50 LYS 51 GLN 52 PHE 53 ALA 54 PRO 55 GLU 56 TYR 57 GLU 58 LYS 59 ILE 60 ALA 61 SER 62 THR 63 LEU 64 LYS 65 ASP 66 ASN 67 ASP 68 PRO 69 PRO 70 ILE 71 ALA 72 VAL 73 ALA 74 LYS 75 ILE 76 ASP 77 ALA 78 THR 79 SER 80 ALA 81 SER 82 MET 83 LEU 84 ALA 85 SER 86 LYS 87 PHE 88 ASP 89 VAL 90 SER 91 GLY 92 TYR 93 PRO 94 THR 95 ILE 96 LYS 97 ILE 98 LEU 99 LYS 100 LYS 101 GLY 102 GLN 103 ALA 104 VAL 105 ASP 106 TYR 107 ASP 108 GLY 109 SER 110 ARG 111 THR 112 GLN 113 GLU 114 GLU 115 ILE 116 VAL 117 ALA 118 LYS 119 VAL 120 ARG 121 GLU 122 VAL 123 SER 124 GLN 125 PRO 126 ASP 127 TRP 128 THR 129 PRO 130 PRO 131 PRO 132 GLU 133 VAL 134 THR 135 SER 136 GLY 137 PRO 138 SER 139 SER 140 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 PDB 2DJ1 "The Solution Structure Of The First Thioredoxin Domain Of Mouse Protein Disulfide-Isomerase A4" 100.00 140 100.00 100.00 1.26e-96 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'house mouse' 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . P050509-10 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.2mM Thioredoxin domain [U-15N,13C]; 20mM d-Tris HCl; 100mM NaCl; 1mM d-DTT; 0.02% NaN3; 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.2 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM [U-2H] 'sodium chloride' 100 mM 'natural abundance' d-DTT 1 mM [U-2H] 'sodium azide' 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20031121 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRVIEW _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_KUJIRA _Saveframe_category software _Name Kujira _Version 0.955 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-SEPARATED_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-SEPARATED NOESY' _Sample_label $sample_1 save_ save_3D_13C-SEPARATED_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-SEPARATED NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 296 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XWINNMR $NMRPipe $NMRVIEW $KUJIRA $CYANA stop_ loop_ _Experiment_label '3D 15N-SEPARATED NOESY' '3D 13C-SEPARATED NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name '1st thioredoxin domain' _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 2 2 SER HA H 4.574 0.030 1 2 2 2 SER HB2 H 3.922 0.030 2 3 2 2 SER C C 174.855 0.300 1 4 2 2 SER CA C 58.177 0.300 1 5 2 2 SER CB C 64.023 0.300 1 6 3 3 SER H H 8.547 0.030 1 7 3 3 SER HA H 4.516 0.030 1 8 3 3 SER HB2 H 3.912 0.030 2 9 3 3 SER C C 174.999 0.300 1 10 3 3 SER CA C 58.678 0.300 1 11 3 3 SER CB C 63.933 0.300 1 12 3 3 SER N N 118.081 0.300 1 13 4 4 GLY H H 8.458 0.030 1 14 4 4 GLY HA2 H 4.082 0.030 2 15 4 4 GLY C C 174.210 0.300 1 16 4 4 GLY CA C 45.442 0.300 1 17 4 4 GLY N N 111.027 0.300 1 18 5 5 SER H H 8.299 0.030 1 19 5 5 SER HA H 4.516 0.030 1 20 5 5 SER HB2 H 3.912 0.030 2 21 5 5 SER C C 174.740 0.300 1 22 5 5 SER CA C 58.310 0.300 1 23 5 5 SER CB C 63.899 0.300 1 24 5 5 SER N N 115.962 0.300 1 25 6 6 SER H H 8.345 0.030 1 26 6 6 SER C C 173.992 0.300 1 27 6 6 SER N N 117.949 0.300 1 28 7 7 GLY HA2 H 3.996 0.030 2 29 7 7 GLY C C 174.123 0.300 1 30 7 7 GLY CA C 45.428 0.300 1 31 8 8 ASP H H 8.245 0.030 1 32 8 8 ASP HA H 4.618 0.030 1 33 8 8 ASP HB2 H 2.694 0.030 2 34 8 8 ASP HB3 H 2.572 0.030 2 35 8 8 ASP C C 176.401 0.300 1 36 8 8 ASP CA C 54.733 0.300 1 37 8 8 ASP CB C 41.159 0.300 1 38 8 8 ASP N N 120.535 0.300 1 39 9 9 ASP H H 8.333 0.030 1 40 9 9 ASP HA H 4.562 0.030 1 41 9 9 ASP HB2 H 2.714 0.030 2 42 9 9 ASP C C 176.370 0.300 1 43 9 9 ASP CA C 54.806 0.300 1 44 9 9 ASP CB C 41.040 0.300 1 45 9 9 ASP N N 120.582 0.300 1 46 10 10 ASP H H 8.353 0.030 1 47 10 10 ASP HA H 4.580 0.030 1 48 10 10 ASP HB2 H 2.718 0.030 2 49 10 10 ASP HB3 H 2.625 0.030 2 50 10 10 ASP C C 176.374 0.300 1 51 10 10 ASP CA C 54.835 0.300 1 52 10 10 ASP CB C 41.034 0.300 1 53 10 10 ASP N N 120.502 0.300 1 54 11 11 LEU H H 8.091 0.030 1 55 11 11 LEU HA H 4.305 0.030 1 56 11 11 LEU HB2 H 1.718 0.030 2 57 11 11 LEU HB3 H 1.611 0.030 2 58 11 11 LEU HD1 H 0.950 0.030 1 59 11 11 LEU HD2 H 0.862 0.030 1 60 11 11 LEU HG H 1.645 0.030 1 61 11 11 LEU C C 177.620 0.300 1 62 11 11 LEU CA C 55.057 0.300 1 63 11 11 LEU CB C 42.325 0.300 1 64 11 11 LEU CD1 C 25.214 0.300 2 65 11 11 LEU CD2 C 23.329 0.300 2 66 11 11 LEU CG C 26.993 0.300 1 67 11 11 LEU N N 120.415 0.300 1 68 12 12 GLU H H 8.043 0.030 1 69 12 12 GLU HA H 4.233 0.030 1 70 12 12 GLU HB2 H 2.031 0.030 1 71 12 12 GLU HB3 H 2.031 0.030 1 72 12 12 GLU HG2 H 2.308 0.030 2 73 12 12 GLU HG3 H 2.194 0.030 2 74 12 12 GLU C C 176.219 0.300 1 75 12 12 GLU CA C 56.879 0.300 1 76 12 12 GLU CB C 30.477 0.300 1 77 12 12 GLU CG C 36.282 0.300 1 78 12 12 GLU N N 121.739 0.300 1 79 13 13 VAL H H 8.458 0.030 1 80 13 13 VAL HA H 4.219 0.030 1 81 13 13 VAL HB H 1.992 0.030 1 82 13 13 VAL HG1 H 0.874 0.030 1 83 13 13 VAL HG2 H 0.937 0.030 1 84 13 13 VAL C C 175.195 0.300 1 85 13 13 VAL CA C 62.343 0.300 1 86 13 13 VAL CB C 32.529 0.300 1 87 13 13 VAL CG1 C 22.425 0.300 2 88 13 13 VAL CG2 C 21.492 0.300 2 89 13 13 VAL N N 125.257 0.300 1 90 14 14 LYS H H 9.177 0.030 1 91 14 14 LYS HA H 4.637 0.030 1 92 14 14 LYS HB2 H 1.865 0.030 2 93 14 14 LYS HB3 H 1.749 0.030 2 94 14 14 LYS HD2 H 1.659 0.030 1 95 14 14 LYS HD3 H 1.659 0.030 1 96 14 14 LYS HE2 H 2.970 0.030 2 97 14 14 LYS HG2 H 1.432 0.030 1 98 14 14 LYS HG3 H 1.432 0.030 1 99 14 14 LYS C C 174.379 0.300 1 100 14 14 LYS CA C 55.159 0.300 1 101 14 14 LYS CB C 34.481 0.300 1 102 14 14 LYS CD C 28.926 0.300 1 103 14 14 LYS CE C 42.262 0.300 1 104 14 14 LYS CG C 25.077 0.300 1 105 14 14 LYS N N 127.815 0.300 1 106 15 15 GLU H H 8.213 0.030 1 107 15 15 GLU HA H 4.688 0.030 1 108 15 15 GLU HB2 H 0.889 0.030 2 109 15 15 GLU HB3 H 0.730 0.030 2 110 15 15 GLU HG2 H 1.274 0.030 2 111 15 15 GLU HG3 H 1.053 0.030 2 112 15 15 GLU C C 175.823 0.300 1 113 15 15 GLU CA C 53.672 0.300 1 114 15 15 GLU CB C 31.578 0.300 1 115 15 15 GLU CG C 34.219 0.300 1 116 15 15 GLU N N 117.254 0.300 1 117 16 16 GLU H H 8.779 0.030 1 118 16 16 GLU HA H 4.324 0.030 1 119 16 16 GLU HB2 H 1.391 0.030 2 120 16 16 GLU HB3 H 1.700 0.030 2 121 16 16 GLU HG2 H 2.039 0.030 2 122 16 16 GLU HG3 H 1.981 0.030 2 123 16 16 GLU C C 176.029 0.300 1 124 16 16 GLU CA C 54.667 0.300 1 125 16 16 GLU CB C 31.357 0.300 1 126 16 16 GLU CG C 35.974 0.300 1 127 16 16 GLU N N 121.739 0.300 1 128 17 17 ASN H H 9.347 0.030 1 129 17 17 ASN HA H 4.153 0.030 1 130 17 17 ASN HB2 H 2.739 0.030 2 131 17 17 ASN HB3 H 2.572 0.030 2 132 17 17 ASN HD21 H 6.672 0.030 2 133 17 17 ASN HD22 H 7.571 0.030 2 134 17 17 ASN C C 174.711 0.300 1 135 17 17 ASN CA C 53.618 0.300 1 136 17 17 ASN CB C 36.456 0.300 1 137 17 17 ASN N N 127.074 0.300 1 138 17 17 ASN ND2 N 112.858 0.300 1 139 18 18 GLY H H 8.481 0.030 1 140 18 18 GLY HA2 H 3.788 0.030 2 141 18 18 GLY HA3 H 3.218 0.030 2 142 18 18 GLY C C 172.038 0.300 1 143 18 18 GLY CA C 44.794 0.300 1 144 18 18 GLY N N 103.248 0.300 1 145 19 19 VAL H H 7.149 0.030 1 146 19 19 VAL HA H 3.943 0.030 1 147 19 19 VAL HB H 1.970 0.030 1 148 19 19 VAL HG1 H 0.915 0.030 1 149 19 19 VAL HG2 H 0.570 0.030 1 150 19 19 VAL C C 175.247 0.300 1 151 19 19 VAL CA C 60.490 0.300 1 152 19 19 VAL CB C 33.078 0.300 1 153 19 19 VAL CG1 C 22.569 0.300 2 154 19 19 VAL CG2 C 21.338 0.300 2 155 19 19 VAL N N 119.932 0.300 1 156 20 20 TRP H H 8.638 0.030 1 157 20 20 TRP HA H 4.540 0.030 1 158 20 20 TRP HB2 H 2.512 0.030 1 159 20 20 TRP HB3 H 2.512 0.030 1 160 20 20 TRP HD1 H 7.438 0.030 1 161 20 20 TRP HE1 H 10.161 0.030 1 162 20 20 TRP HE3 H 7.279 0.030 1 163 20 20 TRP HH2 H 7.192 0.030 1 164 20 20 TRP HZ2 H 7.458 0.030 1 165 20 20 TRP HZ3 H 7.043 0.030 1 166 20 20 TRP C C 175.319 0.300 1 167 20 20 TRP CA C 57.458 0.300 1 168 20 20 TRP CB C 29.962 0.300 1 169 20 20 TRP CD1 C 128.200 0.300 1 170 20 20 TRP CE3 C 121.318 0.300 1 171 20 20 TRP CH2 C 124.496 0.300 1 172 20 20 TRP CZ2 C 114.265 0.300 1 173 20 20 TRP CZ3 C 121.643 0.300 1 174 20 20 TRP N N 129.880 0.300 1 175 20 20 TRP NE1 N 128.341 0.300 1 176 21 21 VAL H H 8.823 0.030 1 177 21 21 VAL HA H 4.362 0.030 1 178 21 21 VAL HB H 2.024 0.030 1 179 21 21 VAL HG1 H 0.931 0.030 1 180 21 21 VAL HG2 H 0.822 0.030 1 181 21 21 VAL C C 175.675 0.300 1 182 21 21 VAL CA C 62.733 0.300 1 183 21 21 VAL CB C 31.611 0.300 1 184 21 21 VAL CG1 C 21.366 0.300 2 185 21 21 VAL CG2 C 20.970 0.300 2 186 21 21 VAL N N 124.080 0.300 1 187 22 22 LEU H H 8.356 0.030 1 188 22 22 LEU HA H 5.361 0.030 1 189 22 22 LEU HB2 H 1.613 0.030 2 190 22 22 LEU HB3 H 1.422 0.030 2 191 22 22 LEU HD1 H 0.450 0.030 1 192 22 22 LEU HD2 H 0.054 0.030 1 193 22 22 LEU HG H 1.239 0.030 1 194 22 22 LEU C C 175.096 0.300 1 195 22 22 LEU CA C 52.067 0.300 1 196 22 22 LEU CB C 43.763 0.300 1 197 22 22 LEU CD1 C 26.473 0.300 2 198 22 22 LEU CD2 C 21.364 0.300 2 199 22 22 LEU CG C 27.340 0.300 1 200 22 22 LEU N N 125.268 0.300 1 201 23 23 ASN H H 9.314 0.030 1 202 23 23 ASN HA H 4.536 0.030 1 203 23 23 ASN HB2 H 3.383 0.030 2 204 23 23 ASN HB3 H 2.791 0.030 2 205 23 23 ASN HD21 H 7.663 0.030 2 206 23 23 ASN HD22 H 6.944 0.030 2 207 23 23 ASN C C 173.830 0.300 1 208 23 23 ASN CA C 51.445 0.300 1 209 23 23 ASN CB C 40.509 0.300 1 210 23 23 ASN N N 117.455 0.300 1 211 23 23 ASN ND2 N 115.570 0.300 1 212 24 24 ASP H H 8.433 0.030 1 213 24 24 ASP HA H 4.360 0.030 1 214 24 24 ASP HB2 H 2.666 0.030 2 215 24 24 ASP HB3 H 2.607 0.030 2 216 24 24 ASP C C 179.090 0.300 1 217 24 24 ASP CA C 58.107 0.300 1 218 24 24 ASP CB C 41.252 0.300 1 219 24 24 ASP N N 116.719 0.300 1 220 25 25 GLY H H 8.387 0.030 1 221 25 25 GLY HA2 H 4.183 0.030 2 222 25 25 GLY HA3 H 3.881 0.030 2 223 25 25 GLY C C 175.205 0.300 1 224 25 25 GLY CA C 46.399 0.300 1 225 25 25 GLY N N 105.216 0.300 1 226 26 26 ASN H H 7.834 0.030 1 227 26 26 ASN HA H 4.965 0.030 1 228 26 26 ASN HB2 H 3.145 0.030 2 229 26 26 ASN HB3 H 2.855 0.030 2 230 26 26 ASN HD21 H 7.586 0.030 2 231 26 26 ASN HD22 H 6.498 0.030 2 232 26 26 ASN C C 178.189 0.300 1 233 26 26 ASN CA C 52.377 0.300 1 234 26 26 ASN CB C 39.684 0.300 1 235 26 26 ASN N N 117.260 0.300 1 236 26 26 ASN ND2 N 107.282 0.300 1 237 27 27 PHE H H 7.724 0.030 1 238 27 27 PHE HA H 3.965 0.030 1 239 27 27 PHE HB2 H 3.509 0.030 2 240 27 27 PHE HB3 H 3.098 0.030 2 241 27 27 PHE HD1 H 7.185 0.030 1 242 27 27 PHE HD2 H 7.185 0.030 1 243 27 27 PHE HE1 H 7.228 0.030 1 244 27 27 PHE HE2 H 7.228 0.030 1 245 27 27 PHE C C 176.471 0.300 1 246 27 27 PHE CA C 63.621 0.300 1 247 27 27 PHE CB C 41.330 0.300 1 248 27 27 PHE CD1 C 133.486 0.300 1 249 27 27 PHE CD2 C 133.486 0.300 1 250 27 27 PHE CE1 C 130.476 0.300 1 251 27 27 PHE CE2 C 130.476 0.300 1 252 27 27 PHE N N 122.085 0.300 1 253 28 28 ASP H H 8.753 0.030 1 254 28 28 ASP HA H 4.248 0.030 1 255 28 28 ASP HB2 H 2.613 0.030 1 256 28 28 ASP HB3 H 2.613 0.030 1 257 28 28 ASP C C 179.213 0.300 1 258 28 28 ASP CA C 57.927 0.300 1 259 28 28 ASP CB C 40.200 0.300 1 260 28 28 ASP N N 118.004 0.300 1 261 29 29 ASN H H 8.674 0.030 1 262 29 29 ASN HA H 4.353 0.030 1 263 29 29 ASN HB2 H 2.772 0.030 1 264 29 29 ASN HB3 H 2.772 0.030 1 265 29 29 ASN HD21 H 6.990 0.030 2 266 29 29 ASN HD22 H 7.810 0.030 2 267 29 29 ASN C C 176.867 0.300 1 268 29 29 ASN CA C 55.526 0.300 1 269 29 29 ASN CB C 38.489 0.300 1 270 29 29 ASN N N 116.424 0.300 1 271 29 29 ASN ND2 N 113.524 0.300 1 272 30 30 PHE H H 7.744 0.030 1 273 30 30 PHE HA H 4.040 0.030 1 274 30 30 PHE HB2 H 2.907 0.030 2 275 30 30 PHE HB3 H 2.798 0.030 2 276 30 30 PHE HD1 H 6.752 0.030 1 277 30 30 PHE HD2 H 6.752 0.030 1 278 30 30 PHE HE1 H 6.179 0.030 1 279 30 30 PHE HE2 H 6.179 0.030 1 280 30 30 PHE HZ H 5.934 0.030 1 281 30 30 PHE C C 177.021 0.300 1 282 30 30 PHE CA C 61.653 0.300 1 283 30 30 PHE CB C 39.884 0.300 1 284 30 30 PHE CD1 C 132.437 0.300 1 285 30 30 PHE CD2 C 132.437 0.300 1 286 30 30 PHE CE1 C 129.520 0.300 1 287 30 30 PHE CE2 C 129.520 0.300 1 288 30 30 PHE CZ C 129.481 0.300 1 289 30 30 PHE N N 119.289 0.300 1 290 31 31 VAL H H 7.866 0.030 1 291 31 31 VAL HA H 3.628 0.030 1 292 31 31 VAL HB H 2.073 0.030 1 293 31 31 VAL HG1 H 0.351 0.030 1 294 31 31 VAL HG2 H 0.595 0.030 1 295 31 31 VAL C C 177.505 0.300 1 296 31 31 VAL CA C 62.984 0.300 1 297 31 31 VAL CB C 31.512 0.300 1 298 31 31 VAL CG1 C 21.061 0.300 2 299 31 31 VAL CG2 C 18.162 0.300 2 300 31 31 VAL N N 107.886 0.300 1 301 32 32 ALA H H 6.973 0.030 1 302 32 32 ALA HA H 3.900 0.030 1 303 32 32 ALA HB H 1.373 0.030 1 304 32 32 ALA C C 177.714 0.300 1 305 32 32 ALA CA C 55.057 0.300 1 306 32 32 ALA CB C 18.724 0.300 1 307 32 32 ALA N N 122.465 0.300 1 308 33 33 ASP H H 7.884 0.030 1 309 33 33 ASP HA H 4.570 0.030 1 310 33 33 ASP HB2 H 2.756 0.030 2 311 33 33 ASP HB3 H 2.486 0.030 2 312 33 33 ASP C C 175.644 0.300 1 313 33 33 ASP CA C 53.065 0.300 1 314 33 33 ASP CB C 40.172 0.300 1 315 33 33 ASP N N 113.250 0.300 1 316 34 34 LYS H H 7.250 0.030 1 317 34 34 LYS HA H 4.369 0.030 1 318 34 34 LYS HB2 H 1.371 0.030 2 319 34 34 LYS HB3 H 1.319 0.030 2 320 34 34 LYS HD2 H 0.765 0.030 2 321 34 34 LYS HD3 H 1.238 0.030 2 322 34 34 LYS HE2 H 2.375 0.030 2 323 34 34 LYS HE3 H 1.665 0.030 2 324 34 34 LYS HG2 H 1.074 0.030 2 325 34 34 LYS HG3 H 0.959 0.030 2 326 34 34 LYS C C 175.740 0.300 1 327 34 34 LYS CA C 55.013 0.300 1 328 34 34 LYS CB C 34.554 0.300 1 329 34 34 LYS CD C 28.163 0.300 1 330 34 34 LYS CE C 42.056 0.300 1 331 34 34 LYS CG C 25.191 0.300 1 332 34 34 LYS N N 119.126 0.300 1 333 35 35 ASP H H 8.740 0.030 1 334 35 35 ASP HA H 4.308 0.030 1 335 35 35 ASP HB2 H 2.692 0.030 1 336 35 35 ASP HB3 H 2.692 0.030 1 337 35 35 ASP C C 175.884 0.300 1 338 35 35 ASP CA C 58.344 0.300 1 339 35 35 ASP CB C 42.548 0.300 1 340 35 35 ASP N N 124.912 0.300 1 341 36 36 THR H H 7.787 0.030 1 342 36 36 THR HA H 5.398 0.030 1 343 36 36 THR HB H 3.717 0.030 1 344 36 36 THR HG2 H 0.788 0.030 1 345 36 36 THR C C 173.093 0.300 1 346 36 36 THR CA C 62.348 0.300 1 347 36 36 THR CB C 70.868 0.300 1 348 36 36 THR CG2 C 21.493 0.300 1 349 36 36 THR N N 113.118 0.300 1 350 37 37 VAL H H 8.736 0.030 1 351 37 37 VAL HA H 4.600 0.030 1 352 37 37 VAL HB H 1.823 0.030 1 353 37 37 VAL HG1 H 0.801 0.030 1 354 37 37 VAL HG2 H 0.765 0.030 1 355 37 37 VAL C C 173.803 0.300 1 356 37 37 VAL CA C 60.386 0.300 1 357 37 37 VAL CB C 36.459 0.300 1 358 37 37 VAL CG1 C 21.545 0.300 2 359 37 37 VAL CG2 C 22.469 0.300 2 360 37 37 VAL N N 125.130 0.300 1 361 38 38 LEU H H 8.796 0.030 1 362 38 38 LEU HA H 4.720 0.030 1 363 38 38 LEU HB2 H 2.148 0.030 2 364 38 38 LEU HB3 H 0.942 0.030 2 365 38 38 LEU HD1 H 0.758 0.030 1 366 38 38 LEU HD2 H 0.741 0.030 1 367 38 38 LEU HG H 2.285 0.030 1 368 38 38 LEU C C 173.127 0.300 1 369 38 38 LEU CA C 54.570 0.300 1 370 38 38 LEU CB C 44.618 0.300 1 371 38 38 LEU CD1 C 23.640 0.300 2 372 38 38 LEU CD2 C 28.177 0.300 2 373 38 38 LEU CG C 25.599 0.300 1 374 38 38 LEU N N 129.693 0.300 1 375 39 39 LEU H H 9.042 0.030 1 376 39 39 LEU HA H 4.814 0.030 1 377 39 39 LEU HB2 H 1.756 0.030 2 378 39 39 LEU HB3 H 0.726 0.030 2 379 39 39 LEU HD1 H 0.597 0.030 1 380 39 39 LEU HD2 H 0.670 0.030 1 381 39 39 LEU HG H 1.534 0.030 1 382 39 39 LEU C C 174.785 0.300 1 383 39 39 LEU CA C 53.451 0.300 1 384 39 39 LEU CB C 45.885 0.300 1 385 39 39 LEU CD1 C 26.316 0.300 2 386 39 39 LEU CD2 C 24.457 0.300 2 387 39 39 LEU CG C 26.236 0.300 1 388 39 39 LEU N N 124.044 0.300 1 389 40 40 GLU H H 7.541 0.030 1 390 40 40 GLU HA H 5.085 0.030 1 391 40 40 GLU HB2 H 1.835 0.030 2 392 40 40 GLU HB3 H 1.173 0.030 2 393 40 40 GLU HG2 H 1.947 0.030 2 394 40 40 GLU HG3 H 1.866 0.030 2 395 40 40 GLU C C 174.485 0.300 1 396 40 40 GLU CA C 53.776 0.300 1 397 40 40 GLU CB C 30.064 0.300 1 398 40 40 GLU CG C 31.538 0.300 1 399 40 40 GLU N N 119.673 0.300 1 400 41 41 PHE H H 9.745 0.030 1 401 41 41 PHE HA H 5.570 0.030 1 402 41 41 PHE HB2 H 3.159 0.030 2 403 41 41 PHE HB3 H 2.855 0.030 2 404 41 41 PHE HD1 H 6.971 0.030 1 405 41 41 PHE HD2 H 6.971 0.030 1 406 41 41 PHE HE1 H 6.661 0.030 1 407 41 41 PHE HE2 H 6.661 0.030 1 408 41 41 PHE HZ H 6.334 0.030 1 409 41 41 PHE C C 175.289 0.300 1 410 41 41 PHE CA C 56.401 0.300 1 411 41 41 PHE CB C 41.022 0.300 1 412 41 41 PHE CD1 C 131.668 0.300 1 413 41 41 PHE CD2 C 131.668 0.300 1 414 41 41 PHE CE1 C 130.095 0.300 1 415 41 41 PHE CE2 C 130.095 0.300 1 416 41 41 PHE CZ C 130.015 0.300 1 417 41 41 PHE N N 127.368 0.300 1 418 42 42 TYR H H 9.217 0.030 1 419 42 42 TYR HA H 5.277 0.030 1 420 42 42 TYR HB2 H 2.855 0.030 2 421 42 42 TYR HB3 H 2.538 0.030 2 422 42 42 TYR HD1 H 6.571 0.030 1 423 42 42 TYR HD2 H 6.571 0.030 1 424 42 42 TYR HE1 H 6.390 0.030 1 425 42 42 TYR HE2 H 6.390 0.030 1 426 42 42 TYR C C 170.392 0.300 1 427 42 42 TYR CA C 54.796 0.300 1 428 42 42 TYR CB C 42.800 0.300 1 429 42 42 TYR CD1 C 133.167 0.300 1 430 42 42 TYR CD2 C 133.167 0.300 1 431 42 42 TYR CE1 C 117.065 0.300 1 432 42 42 TYR CE2 C 117.065 0.300 1 433 42 42 TYR N N 121.875 0.300 1 434 43 43 ALA H H 7.125 0.030 1 435 43 43 ALA HA H 4.342 0.030 1 436 43 43 ALA HB H -0.603 0.030 1 437 43 43 ALA C C 177.007 0.300 1 438 43 43 ALA CA C 47.665 0.300 1 439 43 43 ALA CB C 19.263 0.300 1 440 43 43 ALA N N 119.955 0.300 1 441 44 44 PRO HA H 4.275 0.030 1 442 44 44 PRO HB2 H 2.382 0.030 2 443 44 44 PRO HB3 H 2.021 0.030 2 444 44 44 PRO HD2 H 3.165 0.030 2 445 44 44 PRO HD3 H 3.456 0.030 2 446 44 44 PRO HG2 H 2.034 0.030 2 447 44 44 PRO HG3 H 1.986 0.030 2 448 44 44 PRO C C 175.664 0.300 1 449 44 44 PRO CA C 64.610 0.300 1 450 44 44 PRO CB C 32.096 0.300 1 451 44 44 PRO CD C 51.366 0.300 1 452 44 44 PRO CG C 27.619 0.300 1 453 45 45 TRP H H 5.995 0.030 1 454 45 45 TRP HA H 4.600 0.030 1 455 45 45 TRP HB2 H 3.591 0.030 2 456 45 45 TRP HB3 H 3.206 0.030 2 457 45 45 TRP HD1 H 7.339 0.030 1 458 45 45 TRP HE1 H 10.327 0.030 1 459 45 45 TRP HE3 H 7.386 0.030 1 460 45 45 TRP HH2 H 7.397 0.030 1 461 45 45 TRP HZ2 H 7.486 0.030 1 462 45 45 TRP HZ3 H 7.288 0.030 1 463 45 45 TRP C C 176.127 0.300 1 464 45 45 TRP CA C 53.878 0.300 1 465 45 45 TRP CB C 29.289 0.300 1 466 45 45 TRP CD1 C 128.389 0.300 1 467 45 45 TRP CE3 C 120.892 0.300 1 468 45 45 TRP CH2 C 125.608 0.300 1 469 45 45 TRP CZ2 C 114.974 0.300 1 470 45 45 TRP CZ3 C 122.405 0.300 1 471 45 45 TRP N N 109.777 0.300 1 472 45 45 TRP NE1 N 130.763 0.300 1 473 46 46 CYS H H 6.736 0.030 1 474 46 46 CYS HA H 4.421 0.030 1 475 46 46 CYS HB2 H 2.726 0.030 2 476 46 46 CYS HB3 H 2.258 0.030 2 477 46 46 CYS C C 177.963 0.300 1 478 46 46 CYS CA C 60.217 0.300 1 479 46 46 CYS CB C 29.907 0.300 1 480 46 46 CYS N N 126.244 0.300 1 481 47 47 GLY H H 9.146 0.030 1 482 47 47 GLY HA2 H 4.036 0.030 2 483 47 47 GLY HA3 H 3.867 0.030 2 484 47 47 GLY C C 177.141 0.300 1 485 47 47 GLY CA C 47.636 0.300 1 486 47 47 GLY N N 119.476 0.300 1 487 48 48 HIS H H 9.368 0.030 1 488 48 48 HIS HA H 4.634 0.030 1 489 48 48 HIS HB2 H 3.395 0.030 2 490 48 48 HIS HB3 H 3.032 0.030 2 491 48 48 HIS HD2 H 7.282 0.030 1 492 48 48 HIS C C 180.332 0.300 1 493 48 48 HIS CA C 59.247 0.300 1 494 48 48 HIS CB C 30.623 0.300 1 495 48 48 HIS CD2 C 120.110 0.300 1 496 48 48 HIS N N 127.152 0.300 1 497 49 49 CYS H H 9.845 0.030 1 498 49 49 CYS HA H 4.033 0.030 1 499 49 49 CYS HB2 H 3.607 0.030 2 500 49 49 CYS HB3 H 2.780 0.030 2 501 49 49 CYS C C 178.461 0.300 1 502 49 49 CYS CA C 64.646 0.300 1 503 49 49 CYS CB C 28.866 0.300 1 504 49 49 CYS N N 127.291 0.300 1 505 50 50 LYS H H 8.557 0.030 1 506 50 50 LYS HA H 3.999 0.030 1 507 50 50 LYS HB2 H 1.915 0.030 1 508 50 50 LYS HB3 H 1.915 0.030 1 509 50 50 LYS HD2 H 1.678 0.030 2 510 50 50 LYS HD3 H 1.667 0.030 2 511 50 50 LYS HE2 H 2.970 0.030 2 512 50 50 LYS HG2 H 1.394 0.030 2 513 50 50 LYS HG3 H 1.567 0.030 2 514 50 50 LYS C C 179.199 0.300 1 515 50 50 LYS CA C 60.056 0.300 1 516 50 50 LYS CB C 32.427 0.300 1 517 50 50 LYS CD C 29.409 0.300 1 518 50 50 LYS CE C 42.194 0.300 1 519 50 50 LYS CG C 25.274 0.300 1 520 50 50 LYS N N 122.830 0.300 1 521 51 51 GLN H H 7.796 0.030 1 522 51 51 GLN HA H 4.106 0.030 1 523 51 51 GLN HB2 H 2.287 0.030 1 524 51 51 GLN HB3 H 2.287 0.030 1 525 51 51 GLN HE21 H 6.896 0.030 2 526 51 51 GLN HE22 H 7.518 0.030 2 527 51 51 GLN HG2 H 2.608 0.030 2 528 51 51 GLN HG3 H 2.507 0.030 2 529 51 51 GLN C C 177.218 0.300 1 530 51 51 GLN CA C 58.496 0.300 1 531 51 51 GLN CB C 28.797 0.300 1 532 51 51 GLN CG C 34.066 0.300 1 533 51 51 GLN N N 117.759 0.300 1 534 51 51 GLN NE2 N 112.064 0.300 1 535 52 52 PHE H H 7.722 0.030 1 536 52 52 PHE HA H 4.720 0.030 1 537 52 52 PHE HB2 H 3.489 0.030 2 538 52 52 PHE HB3 H 2.746 0.030 2 539 52 52 PHE HD1 H 7.284 0.030 1 540 52 52 PHE HD2 H 7.284 0.030 1 541 52 52 PHE HE1 H 6.810 0.030 1 542 52 52 PHE HE2 H 6.810 0.030 1 543 52 52 PHE HZ H 6.796 0.030 1 544 52 52 PHE C C 175.627 0.300 1 545 52 52 PHE CA C 57.956 0.300 1 546 52 52 PHE CB C 40.402 0.300 1 547 52 52 PHE CD1 C 132.271 0.300 1 548 52 52 PHE CD2 C 132.271 0.300 1 549 52 52 PHE CE1 C 130.277 0.300 1 550 52 52 PHE CE2 C 130.277 0.300 1 551 52 52 PHE CZ C 127.929 0.300 1 552 52 52 PHE N N 116.083 0.300 1 553 53 53 ALA H H 7.482 0.030 1 554 53 53 ALA HA H 3.942 0.030 1 555 53 53 ALA HB H 1.377 0.030 1 556 53 53 ALA C C 176.683 0.300 1 557 53 53 ALA CA C 57.188 0.300 1 558 53 53 ALA CB C 15.601 0.300 1 559 53 53 ALA N N 122.011 0.300 1 560 54 54 PRO HA H 4.313 0.030 1 561 54 54 PRO HB2 H 2.284 0.030 2 562 54 54 PRO HB3 H 1.840 0.030 2 563 54 54 PRO HD2 H 3.798 0.030 2 564 54 54 PRO HD3 H 3.619 0.030 2 565 54 54 PRO HG2 H 1.977 0.030 2 566 54 54 PRO C C 179.981 0.300 1 567 54 54 PRO CA C 65.231 0.300 1 568 54 54 PRO CB C 30.843 0.300 1 569 54 54 PRO CD C 50.315 0.300 1 570 54 54 PRO CG C 28.170 0.300 1 571 55 55 GLU H H 6.944 0.030 1 572 55 55 GLU HA H 3.968 0.030 1 573 55 55 GLU HB2 H 2.024 0.030 2 574 55 55 GLU HB3 H 1.885 0.030 2 575 55 55 GLU HG2 H 2.337 0.030 1 576 55 55 GLU HG3 H 2.337 0.030 1 577 55 55 GLU C C 178.467 0.300 1 578 55 55 GLU CA C 58.209 0.300 1 579 55 55 GLU CB C 29.017 0.300 1 580 55 55 GLU CG C 35.139 0.300 1 581 55 55 GLU N N 119.903 0.300 1 582 56 56 TYR H H 7.738 0.030 1 583 56 56 TYR HA H 3.802 0.030 1 584 56 56 TYR HB2 H 2.697 0.030 2 585 56 56 TYR HB3 H 1.964 0.030 2 586 56 56 TYR HD1 H 6.819 0.030 1 587 56 56 TYR HD2 H 6.819 0.030 1 588 56 56 TYR HE1 H 6.232 0.030 1 589 56 56 TYR HE2 H 6.232 0.030 1 590 56 56 TYR C C 177.615 0.300 1 591 56 56 TYR CA C 61.078 0.300 1 592 56 56 TYR CB C 37.084 0.300 1 593 56 56 TYR CD1 C 131.668 0.300 1 594 56 56 TYR CD2 C 131.668 0.300 1 595 56 56 TYR CE1 C 117.471 0.300 1 596 56 56 TYR CE2 C 117.471 0.300 1 597 56 56 TYR N N 121.864 0.300 1 598 57 57 GLU H H 7.382 0.030 1 599 57 57 GLU HA H 3.566 0.030 1 600 57 57 GLU HB2 H 2.131 0.030 2 601 57 57 GLU HB3 H 1.911 0.030 2 602 57 57 GLU HG2 H 2.371 0.030 1 603 57 57 GLU HG3 H 2.371 0.030 1 604 57 57 GLU C C 179.727 0.300 1 605 57 57 GLU CA C 59.089 0.300 1 606 57 57 GLU CB C 28.421 0.300 1 607 57 57 GLU CG C 37.175 0.300 1 608 57 57 GLU N N 116.049 0.300 1 609 58 58 LYS H H 7.377 0.030 1 610 58 58 LYS HA H 4.032 0.030 1 611 58 58 LYS HB2 H 1.922 0.030 2 612 58 58 LYS HB3 H 1.861 0.030 2 613 58 58 LYS HD2 H 1.667 0.030 2 614 58 58 LYS HD3 H 1.588 0.030 2 615 58 58 LYS HE2 H 2.919 0.030 2 616 58 58 LYS HE3 H 2.880 0.030 2 617 58 58 LYS HG2 H 1.412 0.030 2 618 58 58 LYS HG3 H 1.576 0.030 2 619 58 58 LYS C C 179.638 0.300 1 620 58 58 LYS CA C 59.502 0.300 1 621 58 58 LYS CB C 31.708 0.300 1 622 58 58 LYS CD C 29.406 0.300 1 623 58 58 LYS CE C 42.223 0.300 1 624 58 58 LYS CG C 25.281 0.300 1 625 58 58 LYS N N 122.106 0.300 1 626 59 59 ILE H H 7.931 0.030 1 627 59 59 ILE HA H 3.330 0.030 1 628 59 59 ILE HB H 1.929 0.030 1 629 59 59 ILE HD1 H 0.912 0.030 1 630 59 59 ILE HG12 H 1.846 0.030 2 631 59 59 ILE HG13 H 0.895 0.030 2 632 59 59 ILE HG2 H 0.561 0.030 1 633 59 59 ILE C C 177.183 0.300 1 634 59 59 ILE CA C 65.897 0.300 1 635 59 59 ILE CB C 37.119 0.300 1 636 59 59 ILE CD1 C 15.048 0.300 1 637 59 59 ILE CG1 C 30.153 0.300 1 638 59 59 ILE CG2 C 17.515 0.300 1 639 59 59 ILE N N 122.466 0.300 1 640 60 60 ALA H H 7.863 0.030 1 641 60 60 ALA HA H 3.807 0.030 1 642 60 60 ALA HB H 1.179 0.030 1 643 60 60 ALA C C 180.042 0.300 1 644 60 60 ALA CA C 55.345 0.300 1 645 60 60 ALA CB C 17.873 0.300 1 646 60 60 ALA N N 120.869 0.300 1 647 61 61 SER H H 7.666 0.030 1 648 61 61 SER HA H 4.113 0.030 1 649 61 61 SER HB2 H 3.947 0.030 2 650 61 61 SER HB3 H 3.895 0.030 2 651 61 61 SER C C 177.256 0.300 1 652 61 61 SER CA C 61.385 0.300 1 653 61 61 SER CB C 62.523 0.300 1 654 61 61 SER N N 113.025 0.300 1 655 62 62 THR H H 8.223 0.030 1 656 62 62 THR HA H 3.937 0.030 1 657 62 62 THR HB H 4.167 0.030 1 658 62 62 THR HG2 H 1.160 0.030 1 659 62 62 THR C C 176.929 0.300 1 660 62 62 THR CA C 66.459 0.300 1 661 62 62 THR CB C 68.605 0.300 1 662 62 62 THR CG2 C 22.396 0.300 1 663 62 62 THR N N 119.717 0.300 1 664 63 63 LEU H H 8.178 0.030 1 665 63 63 LEU HA H 4.116 0.030 1 666 63 63 LEU HB2 H 1.677 0.030 1 667 63 63 LEU HB3 H 1.677 0.030 1 668 63 63 LEU HD1 H 0.602 0.030 1 669 63 63 LEU HD2 H 0.746 0.030 1 670 63 63 LEU HG H 1.689 0.030 1 671 63 63 LEU C C 177.807 0.300 1 672 63 63 LEU CA C 56.379 0.300 1 673 63 63 LEU CB C 40.921 0.300 1 674 63 63 LEU CD1 C 26.819 0.300 2 675 63 63 LEU CD2 C 22.464 0.300 2 676 63 63 LEU CG C 26.798 0.300 1 677 63 63 LEU N N 118.911 0.300 1 678 64 64 LYS H H 7.637 0.030 1 679 64 64 LYS HA H 4.181 0.030 1 680 64 64 LYS HB2 H 2.019 0.030 2 681 64 64 LYS HB3 H 1.918 0.030 2 682 64 64 LYS HD2 H 1.694 0.030 1 683 64 64 LYS HD3 H 1.694 0.030 1 684 64 64 LYS HE2 H 2.991 0.030 1 685 64 64 LYS HE3 H 2.991 0.030 1 686 64 64 LYS HG2 H 1.552 0.030 1 687 64 64 LYS HG3 H 1.552 0.030 1 688 64 64 LYS C C 176.608 0.300 1 689 64 64 LYS CA C 58.823 0.300 1 690 64 64 LYS CB C 32.215 0.300 1 691 64 64 LYS CD C 29.393 0.300 1 692 64 64 LYS CE C 42.244 0.300 1 693 64 64 LYS CG C 24.702 0.300 1 694 64 64 LYS N N 122.315 0.300 1 695 65 65 ASP H H 7.304 0.030 1 696 65 65 ASP HA H 4.793 0.030 1 697 65 65 ASP HB2 H 2.875 0.030 2 698 65 65 ASP HB3 H 2.561 0.030 2 699 65 65 ASP C C 175.660 0.300 1 700 65 65 ASP CA C 53.746 0.300 1 701 65 65 ASP CB C 40.852 0.300 1 702 65 65 ASP N N 116.662 0.300 1 703 66 66 ASN H H 7.190 0.030 1 704 66 66 ASN HA H 4.256 0.030 1 705 66 66 ASN HB2 H 2.946 0.030 2 706 66 66 ASN HB3 H 2.419 0.030 2 707 66 66 ASN HD21 H 8.482 0.030 2 708 66 66 ASN HD22 H 7.324 0.030 2 709 66 66 ASN C C 172.581 0.300 1 710 66 66 ASN CA C 54.161 0.300 1 711 66 66 ASN CB C 41.642 0.300 1 712 66 66 ASN N N 119.565 0.300 1 713 66 66 ASN ND2 N 118.053 0.300 1 714 67 67 ASP H H 8.001 0.030 1 715 67 67 ASP HA H 5.048 0.030 1 716 67 67 ASP HB2 H 2.811 0.030 2 717 67 67 ASP HB3 H 2.453 0.030 2 718 67 67 ASP C C 173.972 0.300 1 719 67 67 ASP CA C 50.109 0.300 1 720 67 67 ASP CB C 42.012 0.300 1 721 67 67 ASP N N 121.830 0.300 1 722 68 68 PRO HA H 5.271 0.030 1 723 68 68 PRO HB2 H 2.361 0.030 2 724 68 68 PRO HB3 H 2.115 0.030 2 725 68 68 PRO HD2 H 3.505 0.030 2 726 68 68 PRO HD3 H 3.399 0.030 2 727 68 68 PRO HG2 H 1.981 0.030 2 728 68 68 PRO HG3 H 1.815 0.030 2 729 68 68 PRO CA C 62.686 0.300 1 730 68 68 PRO CB C 33.034 0.300 1 731 68 68 PRO CD C 49.976 0.300 1 732 68 68 PRO CG C 24.665 0.300 1 733 69 69 PRO HA H 4.444 0.030 1 734 69 69 PRO HB2 H 2.457 0.030 2 735 69 69 PRO HB3 H 1.886 0.030 2 736 69 69 PRO HD2 H 3.894 0.030 2 737 69 69 PRO HD3 H 3.673 0.030 2 738 69 69 PRO HG2 H 2.196 0.030 2 739 69 69 PRO HG3 H 2.151 0.030 2 740 69 69 PRO C C 177.344 0.300 1 741 69 69 PRO CA C 63.620 0.300 1 742 69 69 PRO CB C 32.113 0.300 1 743 69 69 PRO CD C 50.188 0.300 1 744 69 69 PRO CG C 27.999 0.300 1 745 70 70 ILE H H 7.784 0.030 1 746 70 70 ILE HA H 4.342 0.030 1 747 70 70 ILE HB H 1.615 0.030 1 748 70 70 ILE HD1 H 0.703 0.030 1 749 70 70 ILE HG12 H 1.554 0.030 2 750 70 70 ILE HG13 H 1.122 0.030 2 751 70 70 ILE HG2 H 0.708 0.030 1 752 70 70 ILE C C 174.615 0.300 1 753 70 70 ILE CA C 59.515 0.300 1 754 70 70 ILE CB C 41.081 0.300 1 755 70 70 ILE CD1 C 13.457 0.300 1 756 70 70 ILE CG1 C 27.300 0.300 1 757 70 70 ILE CG2 C 16.548 0.300 1 758 70 70 ILE N N 123.842 0.300 1 759 71 71 ALA H H 8.783 0.030 1 760 71 71 ALA HA H 4.515 0.030 1 761 71 71 ALA HB H 1.467 0.030 1 762 71 71 ALA C C 174.958 0.300 1 763 71 71 ALA CA C 52.171 0.300 1 764 71 71 ALA CB C 20.086 0.300 1 765 71 71 ALA N N 130.371 0.300 1 766 72 72 VAL H H 9.073 0.030 1 767 72 72 VAL HA H 4.644 0.030 1 768 72 72 VAL HB H 1.893 0.030 1 769 72 72 VAL HG1 H 0.422 0.030 1 770 72 72 VAL HG2 H 0.836 0.030 1 771 72 72 VAL C C 174.367 0.300 1 772 72 72 VAL CA C 62.065 0.300 1 773 72 72 VAL CB C 33.729 0.300 1 774 72 72 VAL CG1 C 22.329 0.300 2 775 72 72 VAL CG2 C 23.883 0.300 2 776 72 72 VAL N N 122.547 0.300 1 777 73 73 ALA H H 9.350 0.030 1 778 73 73 ALA HA H 5.849 0.030 1 779 73 73 ALA HB H 1.186 0.030 1 780 73 73 ALA C C 176.904 0.300 1 781 73 73 ALA CA C 50.150 0.300 1 782 73 73 ALA CB C 25.111 0.300 1 783 73 73 ALA N N 127.080 0.300 1 784 74 74 LYS H H 9.813 0.030 1 785 74 74 LYS HA H 5.661 0.030 1 786 74 74 LYS HB2 H 1.981 0.030 2 787 74 74 LYS HB3 H 1.576 0.030 2 788 74 74 LYS HD2 H 1.256 0.030 1 789 74 74 LYS HD3 H 1.256 0.030 1 790 74 74 LYS HE2 H 2.483 0.030 2 791 74 74 LYS HE3 H 2.789 0.030 2 792 74 74 LYS HG2 H 1.483 0.030 2 793 74 74 LYS HG3 H 1.447 0.030 2 794 74 74 LYS C C 172.908 0.300 1 795 74 74 LYS CA C 53.864 0.300 1 796 74 74 LYS CB C 36.570 0.300 1 797 74 74 LYS CD C 30.232 0.300 1 798 74 74 LYS CE C 42.761 0.300 1 799 74 74 LYS CG C 23.845 0.300 1 800 74 74 LYS N N 122.827 0.300 1 801 75 75 ILE H H 8.883 0.030 1 802 75 75 ILE HA H 4.408 0.030 1 803 75 75 ILE HB H 1.013 0.030 1 804 75 75 ILE HD1 H 0.158 0.030 1 805 75 75 ILE HG12 H 1.166 0.030 2 806 75 75 ILE HG13 H 0.736 0.030 2 807 75 75 ILE HG2 H 0.642 0.030 1 808 75 75 ILE C C 174.014 0.300 1 809 75 75 ILE CA C 60.412 0.300 1 810 75 75 ILE CB C 43.009 0.300 1 811 75 75 ILE CD1 C 16.168 0.300 1 812 75 75 ILE CG1 C 28.806 0.300 1 813 75 75 ILE CG2 C 19.862 0.300 1 814 75 75 ILE N N 120.098 0.300 1 815 76 76 ASP H H 8.999 0.030 1 816 76 76 ASP HA H 3.419 0.030 1 817 76 76 ASP HB2 H 2.775 0.030 2 818 76 76 ASP HB3 H 2.262 0.030 2 819 76 76 ASP C C 176.033 0.300 1 820 76 76 ASP CA C 51.922 0.300 1 821 76 76 ASP CB C 38.640 0.300 1 822 76 76 ASP N N 127.040 0.300 1 823 77 77 ALA H H 8.750 0.030 1 824 77 77 ALA HA H 4.025 0.030 1 825 77 77 ALA HB H 1.565 0.030 1 826 77 77 ALA C C 176.902 0.300 1 827 77 77 ALA CA C 53.505 0.300 1 828 77 77 ALA CB C 20.338 0.300 1 829 77 77 ALA N N 130.302 0.300 1 830 78 78 THR H H 8.517 0.030 1 831 78 78 THR HA H 4.277 0.030 1 832 78 78 THR HB H 4.380 0.030 1 833 78 78 THR HG2 H 1.155 0.030 1 834 78 78 THR C C 175.046 0.300 1 835 78 78 THR CA C 63.056 0.300 1 836 78 78 THR CB C 68.662 0.300 1 837 78 78 THR CG2 C 22.671 0.300 1 838 78 78 THR N N 107.715 0.300 1 839 79 79 SER H H 7.072 0.030 1 840 79 79 SER HA H 4.777 0.030 1 841 79 79 SER HB2 H 3.876 0.030 2 842 79 79 SER HB3 H 3.743 0.030 2 843 79 79 SER C C 174.211 0.300 1 844 79 79 SER CA C 57.824 0.300 1 845 79 79 SER CB C 64.631 0.300 1 846 79 79 SER N N 114.953 0.300 1 847 80 80 ALA H H 8.006 0.030 1 848 80 80 ALA HA H 4.901 0.030 1 849 80 80 ALA HB H 1.325 0.030 1 850 80 80 ALA C C 175.739 0.300 1 851 80 80 ALA CA C 50.904 0.300 1 852 80 80 ALA CB C 17.278 0.300 1 853 80 80 ALA N N 129.312 0.300 1 854 81 81 SER H H 7.635 0.030 1 855 81 81 SER HA H 4.119 0.030 1 856 81 81 SER HB2 H 3.867 0.030 1 857 81 81 SER HB3 H 3.867 0.030 1 858 81 81 SER C C 178.047 0.300 1 859 81 81 SER CA C 61.329 0.300 1 860 81 81 SER CB C 63.008 0.300 1 861 81 81 SER N N 115.880 0.300 1 862 82 82 MET H H 10.417 0.030 1 863 82 82 MET HA H 4.219 0.030 1 864 82 82 MET HB2 H 2.091 0.030 2 865 82 82 MET HB3 H 2.027 0.030 2 866 82 82 MET HE H 2.089 0.030 1 867 82 82 MET HG2 H 2.693 0.030 2 868 82 82 MET HG3 H 2.466 0.030 2 869 82 82 MET C C 180.212 0.300 1 870 82 82 MET CA C 59.349 0.300 1 871 82 82 MET CB C 30.188 0.300 1 872 82 82 MET CE C 16.966 0.300 1 873 82 82 MET CG C 32.422 0.300 1 874 82 82 MET N N 126.894 0.300 1 875 83 83 LEU H H 8.883 0.030 1 876 83 83 LEU HA H 3.958 0.030 1 877 83 83 LEU HB2 H 2.007 0.030 2 878 83 83 LEU HB3 H 1.249 0.030 2 879 83 83 LEU HD1 H 0.606 0.030 1 880 83 83 LEU HD2 H 0.168 0.030 1 881 83 83 LEU HG H 2.205 0.030 1 882 83 83 LEU C C 179.127 0.300 1 883 83 83 LEU CA C 57.881 0.300 1 884 83 83 LEU CB C 42.433 0.300 1 885 83 83 LEU CD1 C 24.969 0.300 2 886 83 83 LEU CD2 C 21.785 0.300 2 887 83 83 LEU CG C 25.915 0.300 1 888 83 83 LEU N N 123.566 0.300 1 889 84 84 ALA H H 8.722 0.030 1 890 84 84 ALA HA H 3.761 0.030 1 891 84 84 ALA HB H 1.574 0.030 1 892 84 84 ALA C C 179.395 0.300 1 893 84 84 ALA CA C 55.435 0.300 1 894 84 84 ALA CB C 18.215 0.300 1 895 84 84 ALA N N 119.916 0.300 1 896 85 85 SER H H 7.566 0.030 1 897 85 85 SER HA H 4.365 0.030 1 898 85 85 SER HB2 H 3.974 0.030 1 899 85 85 SER HB3 H 3.974 0.030 1 900 85 85 SER C C 177.704 0.300 1 901 85 85 SER CA C 60.783 0.300 1 902 85 85 SER CB C 63.049 0.300 1 903 85 85 SER N N 110.741 0.300 1 904 86 86 LYS H H 8.481 0.030 1 905 86 86 LYS HA H 3.802 0.030 1 906 86 86 LYS HB2 H 1.744 0.030 2 907 86 86 LYS HB3 H 1.534 0.030 2 908 86 86 LYS HD2 H 1.390 0.030 2 909 86 86 LYS HD3 H 1.251 0.030 2 910 86 86 LYS HE2 H 2.772 0.030 2 911 86 86 LYS HE3 H 2.680 0.030 2 912 86 86 LYS HG2 H 0.416 0.030 2 913 86 86 LYS HG3 H 1.063 0.030 2 914 86 86 LYS C C 177.766 0.300 1 915 86 86 LYS CA C 59.340 0.300 1 916 86 86 LYS CB C 32.838 0.300 1 917 86 86 LYS CD C 29.584 0.300 1 918 86 86 LYS CE C 41.757 0.300 1 919 86 86 LYS CG C 24.527 0.300 1 920 86 86 LYS N N 124.400 0.300 1 921 87 87 PHE H H 7.648 0.030 1 922 87 87 PHE HA H 4.360 0.030 1 923 87 87 PHE HB2 H 2.805 0.030 2 924 87 87 PHE HB3 H 2.133 0.030 2 925 87 87 PHE HD1 H 7.379 0.030 1 926 87 87 PHE HD2 H 7.379 0.030 1 927 87 87 PHE HE1 H 6.981 0.030 1 928 87 87 PHE HE2 H 6.981 0.030 1 929 87 87 PHE HZ H 7.364 0.030 1 930 87 87 PHE C C 173.003 0.300 1 931 87 87 PHE CA C 58.185 0.300 1 932 87 87 PHE CB C 38.604 0.300 1 933 87 87 PHE CD1 C 131.749 0.300 1 934 87 87 PHE CD2 C 131.749 0.300 1 935 87 87 PHE CE1 C 130.694 0.300 1 936 87 87 PHE CE2 C 130.694 0.300 1 937 87 87 PHE CZ C 129.472 0.300 1 938 87 87 PHE N N 113.071 0.300 1 939 88 88 ASP H H 7.592 0.030 1 940 88 88 ASP HA H 4.198 0.030 1 941 88 88 ASP HB2 H 2.936 0.030 2 942 88 88 ASP HB3 H 2.323 0.030 2 943 88 88 ASP C C 175.029 0.300 1 944 88 88 ASP CA C 54.776 0.300 1 945 88 88 ASP CB C 39.413 0.300 1 946 88 88 ASP N N 119.353 0.300 1 947 89 89 VAL H H 8.114 0.030 1 948 89 89 VAL HA H 3.671 0.030 1 949 89 89 VAL HB H 1.727 0.030 1 950 89 89 VAL HG1 H 0.692 0.030 1 951 89 89 VAL HG2 H 0.027 0.030 1 952 89 89 VAL C C 176.444 0.300 1 953 89 89 VAL CA C 63.750 0.300 1 954 89 89 VAL CB C 31.525 0.300 1 955 89 89 VAL CG1 C 21.879 0.300 2 956 89 89 VAL CG2 C 21.507 0.300 2 957 89 89 VAL N N 119.263 0.300 1 958 90 90 SER H H 8.970 0.030 1 959 90 90 SER HA H 4.462 0.030 1 960 90 90 SER HB2 H 3.817 0.030 2 961 90 90 SER HB3 H 3.628 0.030 2 962 90 90 SER C C 173.067 0.300 1 963 90 90 SER CA C 57.535 0.300 1 964 90 90 SER CB C 64.436 0.300 1 965 90 90 SER N N 122.958 0.300 1 966 91 91 GLY H H 7.206 0.030 1 967 91 91 GLY HA2 H 3.599 0.030 2 968 91 91 GLY HA3 H 3.457 0.030 2 969 91 91 GLY C C 171.559 0.300 1 970 91 91 GLY CA C 43.926 0.300 1 971 91 91 GLY N N 110.013 0.300 1 972 92 92 TYR H H 8.232 0.030 1 973 92 92 TYR HA H 5.061 0.030 1 974 92 92 TYR HB2 H 2.900 0.030 2 975 92 92 TYR HB3 H 2.822 0.030 2 976 92 92 TYR HD1 H 6.719 0.030 1 977 92 92 TYR HD2 H 6.719 0.030 1 978 92 92 TYR HE1 H 6.552 0.030 1 979 92 92 TYR HE2 H 6.552 0.030 1 980 92 92 TYR C C 173.304 0.300 1 981 92 92 TYR CA C 53.718 0.300 1 982 92 92 TYR CB C 41.535 0.300 1 983 92 92 TYR CD1 C 133.319 0.300 1 984 92 92 TYR CD2 C 133.319 0.300 1 985 92 92 TYR CE1 C 117.444 0.300 1 986 92 92 TYR CE2 C 117.444 0.300 1 987 92 92 TYR N N 117.339 0.300 1 988 93 93 PRO HA H 5.234 0.030 1 989 93 93 PRO HB2 H 2.805 0.030 2 990 93 93 PRO HB3 H 1.653 0.030 2 991 93 93 PRO HD2 H 3.529 0.030 2 992 93 93 PRO HD3 H 3.411 0.030 2 993 93 93 PRO HG2 H 1.703 0.030 2 994 93 93 PRO HG3 H 1.587 0.030 2 995 93 93 PRO C C 177.415 0.300 1 996 93 93 PRO CA C 62.939 0.300 1 997 93 93 PRO CB C 34.408 0.300 1 998 93 93 PRO CD C 49.626 0.300 1 999 93 93 PRO CG C 24.595 0.300 1 1000 94 94 THR H H 8.859 0.030 1 1001 94 94 THR HA H 4.637 0.030 1 1002 94 94 THR HB H 4.071 0.030 1 1003 94 94 THR HG2 H 1.282 0.030 1 1004 94 94 THR C C 172.548 0.300 1 1005 94 94 THR CA C 63.434 0.300 1 1006 94 94 THR CB C 72.125 0.300 1 1007 94 94 THR CG2 C 21.914 0.300 1 1008 94 94 THR N N 117.958 0.300 1 1009 95 95 ILE H H 9.643 0.030 1 1010 95 95 ILE HA H 5.360 0.030 1 1011 95 95 ILE HB H 2.025 0.030 1 1012 95 95 ILE HD1 H 0.726 0.030 1 1013 95 95 ILE HG12 H 1.397 0.030 2 1014 95 95 ILE HG13 H 1.119 0.030 2 1015 95 95 ILE HG2 H 0.803 0.030 1 1016 95 95 ILE C C 175.174 0.300 1 1017 95 95 ILE CA C 59.061 0.300 1 1018 95 95 ILE CB C 39.310 0.300 1 1019 95 95 ILE CD1 C 12.904 0.300 1 1020 95 95 ILE CG1 C 27.993 0.300 1 1021 95 95 ILE CG2 C 17.528 0.300 1 1022 95 95 ILE N N 131.049 0.300 1 1023 96 96 LYS H H 9.232 0.030 1 1024 96 96 LYS HA H 5.102 0.030 1 1025 96 96 LYS HB2 H 1.690 0.030 2 1026 96 96 LYS HB3 H 1.559 0.030 2 1027 96 96 LYS HD2 H 2.023 0.030 2 1028 96 96 LYS HD3 H 1.513 0.030 2 1029 96 96 LYS HE2 H 3.173 0.030 2 1030 96 96 LYS HE3 H 2.603 0.030 2 1031 96 96 LYS HG2 H 1.314 0.030 2 1032 96 96 LYS HG3 H 1.584 0.030 2 1033 96 96 LYS C C 173.602 0.300 1 1034 96 96 LYS CA C 53.687 0.300 1 1035 96 96 LYS CB C 37.724 0.300 1 1036 96 96 LYS CD C 29.132 0.300 1 1037 96 96 LYS CE C 42.409 0.300 1 1038 96 96 LYS CG C 26.108 0.300 1 1039 96 96 LYS N N 124.445 0.300 1 1040 97 97 ILE H H 9.210 0.030 1 1041 97 97 ILE HA H 4.622 0.030 1 1042 97 97 ILE HB H 1.600 0.030 1 1043 97 97 ILE HD1 H 0.699 0.030 1 1044 97 97 ILE HG12 H 1.508 0.030 2 1045 97 97 ILE HG13 H 0.763 0.030 2 1046 97 97 ILE HG2 H 0.657 0.030 1 1047 97 97 ILE C C 173.935 0.300 1 1048 97 97 ILE CA C 60.312 0.300 1 1049 97 97 ILE CB C 40.361 0.300 1 1050 97 97 ILE CD1 C 14.719 0.300 1 1051 97 97 ILE CG1 C 28.714 0.300 1 1052 97 97 ILE CG2 C 19.371 0.300 1 1053 97 97 ILE N N 121.473 0.300 1 1054 98 98 LEU H H 9.525 0.030 1 1055 98 98 LEU HA H 4.938 0.030 1 1056 98 98 LEU HB2 H 1.914 0.030 2 1057 98 98 LEU HB3 H 1.182 0.030 2 1058 98 98 LEU HD1 H 0.897 0.030 1 1059 98 98 LEU HD2 H 0.939 0.030 1 1060 98 98 LEU HG H 1.292 0.030 1 1061 98 98 LEU C C 175.338 0.300 1 1062 98 98 LEU CA C 53.554 0.300 1 1063 98 98 LEU CB C 44.687 0.300 1 1064 98 98 LEU CD1 C 24.114 0.300 2 1065 98 98 LEU CD2 C 25.558 0.300 2 1066 98 98 LEU CG C 27.441 0.300 1 1067 98 98 LEU N N 129.482 0.300 1 1068 99 99 LYS H H 9.145 0.030 1 1069 99 99 LYS HA H 5.420 0.030 1 1070 99 99 LYS HB2 H 2.030 0.030 2 1071 99 99 LYS HB3 H 1.159 0.030 2 1072 99 99 LYS HD2 H 1.880 0.030 2 1073 99 99 LYS HD3 H 1.465 0.030 2 1074 99 99 LYS HE2 H 3.224 0.030 2 1075 99 99 LYS HE3 H 3.095 0.030 2 1076 99 99 LYS HG2 H 1.558 0.030 2 1077 99 99 LYS HG3 H 1.161 0.030 2 1078 99 99 LYS C C 175.991 0.300 1 1079 99 99 LYS CA C 53.357 0.300 1 1080 99 99 LYS CB C 34.075 0.300 1 1081 99 99 LYS CD C 28.170 0.300 1 1082 99 99 LYS CE C 43.775 0.300 1 1083 99 99 LYS CG C 25.747 0.300 1 1084 99 99 LYS N N 128.261 0.300 1 1085 100 100 LYS H H 10.086 0.030 1 1086 100 100 LYS HA H 4.019 0.030 1 1087 100 100 LYS HB2 H 2.067 0.030 2 1088 100 100 LYS HB3 H 1.895 0.030 2 1089 100 100 LYS HD2 H 1.830 0.030 2 1090 100 100 LYS HE2 H 3.085 0.030 1 1091 100 100 LYS HE3 H 3.085 0.030 1 1092 100 100 LYS HG2 H 1.503 0.030 1 1093 100 100 LYS HG3 H 1.503 0.030 1 1094 100 100 LYS C C 177.238 0.300 1 1095 100 100 LYS CA C 57.435 0.300 1 1096 100 100 LYS CB C 30.406 0.300 1 1097 100 100 LYS CD C 29.609 0.300 1 1098 100 100 LYS CE C 42.196 0.300 1 1099 100 100 LYS CG C 25.730 0.300 1 1100 100 100 LYS N N 129.758 0.300 1 1101 101 101 GLY H H 8.705 0.030 1 1102 101 101 GLY HA2 H 4.237 0.030 2 1103 101 101 GLY HA3 H 3.454 0.030 2 1104 101 101 GLY C C 173.416 0.300 1 1105 101 101 GLY CA C 45.734 0.300 1 1106 101 101 GLY N N 103.329 0.300 1 1107 102 102 GLN H H 8.076 0.030 1 1108 102 102 GLN HA H 4.713 0.030 1 1109 102 102 GLN HB2 H 2.245 0.030 2 1110 102 102 GLN HB3 H 2.151 0.030 2 1111 102 102 GLN HE21 H 7.673 0.030 2 1112 102 102 GLN HE22 H 6.932 0.030 2 1113 102 102 GLN HG2 H 2.442 0.030 2 1114 102 102 GLN HG3 H 2.364 0.030 2 1115 102 102 GLN C C 174.898 0.300 1 1116 102 102 GLN CA C 54.084 0.300 1 1117 102 102 GLN CB C 30.736 0.300 1 1118 102 102 GLN CG C 33.747 0.300 1 1119 102 102 GLN N N 120.741 0.300 1 1120 102 102 GLN NE2 N 112.411 0.300 1 1121 103 103 ALA H H 9.038 0.030 1 1122 103 103 ALA HA H 4.705 0.030 1 1123 103 103 ALA HB H 1.486 0.030 1 1124 103 103 ALA C C 176.976 0.300 1 1125 103 103 ALA CA C 52.892 0.300 1 1126 103 103 ALA CB C 20.106 0.300 1 1127 103 103 ALA N N 126.776 0.300 1 1128 104 104 VAL H H 9.588 0.030 1 1129 104 104 VAL HA H 4.312 0.030 1 1130 104 104 VAL HB H 2.275 0.030 1 1131 104 104 VAL HG1 H 1.134 0.030 1 1132 104 104 VAL HG2 H 1.094 0.030 1 1133 104 104 VAL C C 175.680 0.300 1 1134 104 104 VAL CA C 61.646 0.300 1 1135 104 104 VAL CB C 33.922 0.300 1 1136 104 104 VAL CG1 C 20.660 0.300 2 1137 104 104 VAL CG2 C 21.127 0.300 2 1138 104 104 VAL N N 126.496 0.300 1 1139 105 105 ASP H H 8.845 0.030 1 1140 105 105 ASP HA H 4.649 0.030 1 1141 105 105 ASP HB2 H 2.652 0.030 2 1142 105 105 ASP HB3 H 2.593 0.030 2 1143 105 105 ASP C C 175.670 0.300 1 1144 105 105 ASP CA C 55.751 0.300 1 1145 105 105 ASP CB C 41.331 0.300 1 1146 105 105 ASP N N 127.001 0.300 1 1147 106 106 TYR H H 8.179 0.030 1 1148 106 106 TYR HA H 4.709 0.030 1 1149 106 106 TYR HB2 H 2.966 0.030 2 1150 106 106 TYR HB3 H 2.505 0.030 2 1151 106 106 TYR HD1 H 6.981 0.030 1 1152 106 106 TYR HD2 H 6.981 0.030 1 1153 106 106 TYR HE1 H 6.491 0.030 1 1154 106 106 TYR HE2 H 6.491 0.030 1 1155 106 106 TYR C C 173.868 0.300 1 1156 106 106 TYR CA C 58.251 0.300 1 1157 106 106 TYR CB C 39.618 0.300 1 1158 106 106 TYR CD1 C 132.455 0.300 1 1159 106 106 TYR CD2 C 132.455 0.300 1 1160 106 106 TYR CE1 C 118.246 0.300 1 1161 106 106 TYR CE2 C 118.246 0.300 1 1162 106 106 TYR N N 120.733 0.300 1 1163 107 107 ASP H H 8.367 0.030 1 1164 107 107 ASP HA H 4.766 0.030 1 1165 107 107 ASP HB2 H 2.579 0.030 2 1166 107 107 ASP HB3 H 2.484 0.030 2 1167 107 107 ASP C C 175.611 0.300 1 1168 107 107 ASP CA C 52.877 0.300 1 1169 107 107 ASP CB C 41.723 0.300 1 1170 107 107 ASP N N 128.535 0.300 1 1171 108 108 GLY H H 5.140 0.030 1 1172 108 108 GLY HA2 H 4.165 0.030 2 1173 108 108 GLY HA3 H 3.575 0.030 2 1174 108 108 GLY C C 173.142 0.300 1 1175 108 108 GLY CA C 44.456 0.300 1 1176 109 109 SER H H 8.491 0.030 1 1177 109 109 SER HA H 4.365 0.030 1 1178 109 109 SER HB2 H 3.893 0.030 1 1179 109 109 SER HB3 H 3.893 0.030 1 1180 109 109 SER C C 176.785 0.300 1 1181 109 109 SER CA C 58.851 0.300 1 1182 109 109 SER CB C 63.774 0.300 1 1183 109 109 SER N N 114.160 0.300 1 1184 110 110 ARG HA H 4.438 0.030 1 1185 110 110 ARG HB2 H 1.655 0.030 1 1186 110 110 ARG HB3 H 1.655 0.030 1 1187 110 110 ARG HD2 H 2.288 0.030 2 1188 110 110 ARG HD3 H 2.818 0.030 2 1189 110 110 ARG HG2 H 1.447 0.030 2 1190 110 110 ARG HG3 H 1.015 0.030 2 1191 110 110 ARG C C 174.842 0.300 1 1192 110 110 ARG CA C 55.786 0.300 1 1193 110 110 ARG CB C 27.810 0.300 1 1194 110 110 ARG CD C 43.345 0.300 1 1195 110 110 ARG CG C 28.645 0.300 1 1196 111 111 THR H H 7.741 0.030 1 1197 111 111 THR HA H 4.814 0.030 1 1198 111 111 THR HB H 4.517 0.030 1 1199 111 111 THR HG2 H 1.234 0.030 1 1200 111 111 THR C C 174.749 0.300 1 1201 111 111 THR CA C 58.884 0.300 1 1202 111 111 THR CB C 72.049 0.300 1 1203 111 111 THR CG2 C 22.189 0.300 1 1204 111 111 THR N N 110.295 0.300 1 1205 112 112 GLN H H 9.734 0.030 1 1206 112 112 GLN HA H 3.794 0.030 1 1207 112 112 GLN HB2 H 2.075 0.030 2 1208 112 112 GLN HB3 H 2.045 0.030 2 1209 112 112 GLN HE21 H 7.564 0.030 2 1210 112 112 GLN HE22 H 6.689 0.030 2 1211 112 112 GLN HG2 H 2.278 0.030 2 1212 112 112 GLN HG3 H 2.222 0.030 2 1213 112 112 GLN C C 177.162 0.300 1 1214 112 112 GLN CA C 59.796 0.300 1 1215 112 112 GLN CB C 28.642 0.300 1 1216 112 112 GLN CG C 33.697 0.300 1 1217 112 112 GLN N N 122.393 0.300 1 1218 112 112 GLN NE2 N 110.847 0.300 1 1219 113 113 GLU H H 9.154 0.030 1 1220 113 113 GLU HA H 3.858 0.030 1 1221 113 113 GLU HB2 H 2.070 0.030 2 1222 113 113 GLU HB3 H 1.940 0.030 2 1223 113 113 GLU HG2 H 2.397 0.030 2 1224 113 113 GLU HG3 H 2.290 0.030 2 1225 113 113 GLU C C 179.498 0.300 1 1226 113 113 GLU CA C 60.520 0.300 1 1227 113 113 GLU CB C 29.202 0.300 1 1228 113 113 GLU CG C 36.762 0.300 1 1229 113 113 GLU N N 115.865 0.300 1 1230 114 114 GLU H H 7.471 0.030 1 1231 114 114 GLU HA H 4.186 0.030 1 1232 114 114 GLU HB2 H 2.346 0.030 2 1233 114 114 GLU HB3 H 1.993 0.030 2 1234 114 114 GLU HG2 H 2.509 0.030 2 1235 114 114 GLU HG3 H 2.370 0.030 2 1236 114 114 GLU C C 179.263 0.300 1 1237 114 114 GLU CA C 59.832 0.300 1 1238 114 114 GLU CB C 29.605 0.300 1 1239 114 114 GLU CG C 37.931 0.300 1 1240 114 114 GLU N N 118.437 0.300 1 1241 115 115 ILE H H 8.149 0.030 1 1242 115 115 ILE HA H 3.400 0.030 1 1243 115 115 ILE HB H 1.726 0.030 1 1244 115 115 ILE HD1 H 0.845 0.030 1 1245 115 115 ILE HG12 H 2.158 0.030 2 1246 115 115 ILE HG13 H 0.247 0.030 2 1247 115 115 ILE HG2 H 0.637 0.030 1 1248 115 115 ILE C C 177.849 0.300 1 1249 115 115 ILE CA C 66.099 0.300 1 1250 115 115 ILE CB C 37.505 0.300 1 1251 115 115 ILE CD1 C 14.628 0.300 1 1252 115 115 ILE CG1 C 29.689 0.300 1 1253 115 115 ILE CG2 C 18.420 0.300 1 1254 115 115 ILE N N 120.573 0.300 1 1255 116 116 VAL H H 8.470 0.030 1 1256 116 116 VAL HA H 3.324 0.030 1 1257 116 116 VAL HB H 2.170 0.030 1 1258 116 116 VAL HG1 H 0.811 0.030 1 1259 116 116 VAL HG2 H 1.029 0.030 1 1260 116 116 VAL C C 177.414 0.300 1 1261 116 116 VAL CA C 67.703 0.300 1 1262 116 116 VAL CB C 31.194 0.300 1 1263 116 116 VAL CG1 C 20.952 0.300 2 1264 116 116 VAL CG2 C 25.141 0.300 2 1265 116 116 VAL N N 117.850 0.300 1 1266 117 117 ALA H H 7.519 0.030 1 1267 117 117 ALA HA H 4.080 0.030 1 1268 117 117 ALA HB H 1.549 0.030 1 1269 117 117 ALA C C 180.853 0.300 1 1270 117 117 ALA CA C 55.512 0.300 1 1271 117 117 ALA CB C 18.078 0.300 1 1272 117 117 ALA N N 119.201 0.300 1 1273 118 118 LYS H H 7.846 0.030 1 1274 118 118 LYS HA H 4.341 0.030 1 1275 118 118 LYS HB2 H 2.214 0.030 2 1276 118 118 LYS HB3 H 2.058 0.030 2 1277 118 118 LYS HD2 H 1.950 0.030 2 1278 118 118 LYS HD3 H 1.877 0.030 2 1279 118 118 LYS HE2 H 3.113 0.030 2 1280 118 118 LYS HE3 H 2.829 0.030 2 1281 118 118 LYS HG2 H 1.386 0.030 2 1282 118 118 LYS HG3 H 1.771 0.030 2 1283 118 118 LYS C C 178.276 0.300 1 1284 118 118 LYS CA C 57.249 0.300 1 1285 118 118 LYS CB C 30.893 0.300 1 1286 118 118 LYS CD C 27.389 0.300 1 1287 118 118 LYS CE C 41.713 0.300 1 1288 118 118 LYS CG C 24.320 0.300 1 1289 118 118 LYS N N 118.922 0.300 1 1290 119 119 VAL H H 8.614 0.030 1 1291 119 119 VAL HA H 3.373 0.030 1 1292 119 119 VAL HB H 2.002 0.030 1 1293 119 119 VAL HG1 H 0.872 0.030 1 1294 119 119 VAL HG2 H 0.931 0.030 1 1295 119 119 VAL C C 177.894 0.300 1 1296 119 119 VAL CA C 66.791 0.300 1 1297 119 119 VAL CB C 31.095 0.300 1 1298 119 119 VAL CG1 C 23.221 0.300 2 1299 119 119 VAL CG2 C 25.214 0.300 2 1300 119 119 VAL N N 118.757 0.300 1 1301 120 120 ARG H H 8.525 0.030 1 1302 120 120 ARG HA H 3.765 0.030 1 1303 120 120 ARG HB2 H 1.821 0.030 1 1304 120 120 ARG HB3 H 1.821 0.030 1 1305 120 120 ARG HD2 H 3.064 0.030 2 1306 120 120 ARG HD3 H 3.024 0.030 2 1307 120 120 ARG HE H 6.959 0.030 1 1308 120 120 ARG HG2 H 1.481 0.030 2 1309 120 120 ARG C C 179.523 0.300 1 1310 120 120 ARG CA C 60.534 0.300 1 1311 120 120 ARG CB C 29.482 0.300 1 1312 120 120 ARG CD C 43.456 0.300 1 1313 120 120 ARG CG C 29.299 0.300 1 1314 120 120 ARG N N 119.358 0.300 1 1315 120 120 ARG NE N 84.600 0.300 1 1316 121 121 GLU H H 7.640 0.030 1 1317 121 121 GLU HA H 4.072 0.030 1 1318 121 121 GLU HB2 H 2.374 0.030 2 1319 121 121 GLU HB3 H 2.246 0.030 2 1320 121 121 GLU HG2 H 2.527 0.030 2 1321 121 121 GLU HG3 H 2.126 0.030 2 1322 121 121 GLU C C 178.577 0.300 1 1323 121 121 GLU CA C 59.725 0.300 1 1324 121 121 GLU CB C 29.996 0.300 1 1325 121 121 GLU CG C 36.060 0.300 1 1326 121 121 GLU N N 121.290 0.300 1 1327 122 122 VAL H H 7.945 0.030 1 1328 122 122 VAL HA H 2.320 0.030 1 1329 122 122 VAL HB H 1.500 0.030 1 1330 122 122 VAL HG1 H 0.098 0.030 1 1331 122 122 VAL HG2 H 0.249 0.030 1 1332 122 122 VAL C C 176.124 0.300 1 1333 122 122 VAL CA C 63.787 0.300 1 1334 122 122 VAL CB C 31.457 0.300 1 1335 122 122 VAL CG1 C 21.522 0.300 2 1336 122 122 VAL CG2 C 22.130 0.300 2 1337 122 122 VAL N N 119.265 0.300 1 1338 123 123 SER H H 8.124 0.030 1 1339 123 123 SER HA H 4.409 0.030 1 1340 123 123 SER HB2 H 3.871 0.030 1 1341 123 123 SER HB3 H 3.871 0.030 1 1342 123 123 SER C C 174.417 0.300 1 1343 123 123 SER CA C 59.635 0.300 1 1344 123 123 SER CB C 64.144 0.300 1 1345 123 123 SER N N 111.761 0.300 1 1346 124 124 GLN H H 7.205 0.030 1 1347 124 124 GLN HA H 4.348 0.030 1 1348 124 124 GLN HB2 H 2.463 0.030 2 1349 124 124 GLN HB3 H 2.106 0.030 2 1350 124 124 GLN HE21 H 7.493 0.030 2 1351 124 124 GLN HE22 H 7.040 0.030 2 1352 124 124 GLN HG2 H 2.898 0.030 2 1353 124 124 GLN HG3 H 2.759 0.030 2 1354 124 124 GLN C C 176.481 0.300 1 1355 124 124 GLN CA C 54.516 0.300 1 1356 124 124 GLN CB C 28.055 0.300 1 1357 124 124 GLN CG C 33.779 0.300 1 1358 124 124 GLN N N 121.862 0.300 1 1359 124 124 GLN NE2 N 113.801 0.300 1 1360 125 125 PRO HA H 4.522 0.030 1 1361 125 125 PRO HB2 H 2.383 0.030 2 1362 125 125 PRO HB3 H 2.002 0.030 2 1363 125 125 PRO HD2 H 3.857 0.030 2 1364 125 125 PRO HD3 H 3.821 0.030 2 1365 125 125 PRO HG2 H 2.117 0.030 2 1366 125 125 PRO C C 177.603 0.300 1 1367 125 125 PRO CA C 64.773 0.300 1 1368 125 125 PRO CB C 31.779 0.300 1 1369 125 125 PRO CD C 50.524 0.300 1 1370 125 125 PRO CG C 27.732 0.300 1 1371 126 126 ASP H H 8.373 0.030 1 1372 126 126 ASP HA H 4.667 0.030 1 1373 126 126 ASP HB2 H 2.843 0.030 2 1374 126 126 ASP HB3 H 2.686 0.030 2 1375 126 126 ASP C C 175.754 0.300 1 1376 126 126 ASP CA C 52.921 0.300 1 1377 126 126 ASP CB C 39.995 0.300 1 1378 126 126 ASP N N 114.528 0.300 1 1379 127 127 TRP H H 7.604 0.030 1 1380 127 127 TRP HA H 4.228 0.030 1 1381 127 127 TRP HB2 H 3.302 0.030 1 1382 127 127 TRP HB3 H 3.302 0.030 1 1383 127 127 TRP HD1 H 7.215 0.030 1 1384 127 127 TRP HE1 H 10.294 0.030 1 1385 127 127 TRP HE3 H 7.359 0.030 1 1386 127 127 TRP HH2 H 7.174 0.030 1 1387 127 127 TRP HZ2 H 7.457 0.030 1 1388 127 127 TRP HZ3 H 6.928 0.030 1 1389 127 127 TRP C C 176.623 0.300 1 1390 127 127 TRP CA C 60.974 0.300 1 1391 127 127 TRP CB C 29.781 0.300 1 1392 127 127 TRP CD1 C 127.875 0.300 1 1393 127 127 TRP CE3 C 120.740 0.300 1 1394 127 127 TRP CH2 C 124.118 0.300 1 1395 127 127 TRP CZ2 C 114.437 0.300 1 1396 127 127 TRP CZ3 C 121.029 0.300 1 1397 127 127 TRP N N 122.592 0.300 1 1398 127 127 TRP NE1 N 129.618 0.300 1 1399 128 128 THR H H 7.149 0.030 1 1400 128 128 THR HA H 4.316 0.030 1 1401 128 128 THR HB H 3.838 0.030 1 1402 128 128 THR HG2 H 1.041 0.030 1 1403 128 128 THR C C 169.682 0.300 1 1404 128 128 THR CA C 58.165 0.300 1 1405 128 128 THR CB C 70.549 0.300 1 1406 128 128 THR CG2 C 21.128 0.300 1 1407 128 128 THR N N 121.519 0.300 1 1408 129 129 PRO HA H 3.976 0.030 1 1409 129 129 PRO HB2 H 2.314 0.030 2 1410 129 129 PRO HB3 H 1.805 0.030 2 1411 129 129 PRO HD2 H 3.456 0.030 2 1412 129 129 PRO HD3 H 3.353 0.030 2 1413 129 129 PRO HG2 H 1.962 0.030 1 1414 129 129 PRO HG3 H 1.962 0.030 1 1415 129 129 PRO CA C 61.006 0.300 1 1416 129 129 PRO CB C 30.549 0.300 1 1417 129 129 PRO CD C 50.494 0.300 1 1418 129 129 PRO CG C 27.200 0.300 1 1419 130 130 PRO HA H 4.578 0.030 1 1420 130 130 PRO HB2 H 2.327 0.030 2 1421 130 130 PRO HB3 H 1.926 0.030 2 1422 130 130 PRO HD2 H 3.749 0.030 2 1423 130 130 PRO HD3 H 3.680 0.030 2 1424 130 130 PRO HG2 H 2.121 0.030 1 1425 130 130 PRO HG3 H 2.121 0.030 1 1426 130 130 PRO CA C 61.269 0.300 1 1427 130 130 PRO CB C 30.851 0.300 1 1428 130 130 PRO CD C 50.461 0.300 1 1429 130 130 PRO CG C 27.575 0.300 1 1430 131 131 PRO HA H 4.373 0.030 1 1431 131 131 PRO HB2 H 2.243 0.030 2 1432 131 131 PRO HB3 H 1.866 0.030 2 1433 131 131 PRO HD2 H 3.713 0.030 2 1434 131 131 PRO HD3 H 3.604 0.030 2 1435 131 131 PRO HG2 H 1.967 0.030 1 1436 131 131 PRO HG3 H 1.967 0.030 1 1437 131 131 PRO C C 176.924 0.300 1 1438 131 131 PRO CA C 62.854 0.300 1 1439 131 131 PRO CB C 32.077 0.300 1 1440 131 131 PRO CD C 50.417 0.300 1 1441 131 131 PRO CG C 27.308 0.300 1 1442 132 132 GLU H H 8.515 0.030 1 1443 132 132 GLU HA H 4.254 0.030 1 1444 132 132 GLU HB2 H 1.924 0.030 2 1445 132 132 GLU C C 176.723 0.300 1 1446 132 132 GLU CA C 56.623 0.300 1 1447 132 132 GLU CB C 30.311 0.300 1 1448 132 132 GLU CG C 36.144 0.300 1 1449 132 132 GLU N N 121.088 0.300 1 1450 133 133 VAL H H 8.319 0.030 1 1451 133 133 VAL HA H 4.185 0.030 1 1452 133 133 VAL HB H 2.086 0.030 1 1453 133 133 VAL HG1 H 0.947 0.030 1 1454 133 133 VAL C C 176.442 0.300 1 1455 133 133 VAL CA C 62.344 0.300 1 1456 133 133 VAL CB C 32.789 0.300 1 1457 133 133 VAL CG1 C 20.686 0.300 2 1458 133 133 VAL N N 122.019 0.300 1 1459 134 134 THR H H 8.284 0.030 1 1460 134 134 THR HA H 4.420 0.030 1 1461 134 134 THR HB H 4.235 0.030 1 1462 134 134 THR HG2 H 1.181 0.030 1 1463 134 134 THR C C 174.516 0.300 1 1464 134 134 THR CA C 61.561 0.300 1 1465 134 134 THR CB C 69.908 0.300 1 1466 134 134 THR CG2 C 21.502 0.300 1 1467 134 134 THR N N 118.058 0.300 1 1468 135 135 SER H H 8.352 0.030 1 1469 135 135 SER HA H 4.516 0.030 1 1470 135 135 SER HB2 H 3.891 0.030 2 1471 135 135 SER C C 174.505 0.300 1 1472 135 135 SER CA C 58.281 0.300 1 1473 135 135 SER CB C 64.104 0.300 1 1474 135 135 SER N N 118.258 0.300 1 1475 136 136 GLY H H 8.284 0.030 1 1476 136 136 GLY HA2 H 4.081 0.030 2 1477 136 136 GLY C C 171.786 0.300 1 1478 136 136 GLY CA C 44.633 0.300 1 1479 136 136 GLY N N 110.800 0.300 1 1480 137 137 PRO HA H 4.484 0.030 1 1481 137 137 PRO HB2 H 2.297 0.030 2 1482 137 137 PRO HB3 H 1.979 0.030 2 1483 137 137 PRO HD2 H 3.614 0.030 1 1484 137 137 PRO HD3 H 3.614 0.030 1 1485 137 137 PRO HG2 H 2.019 0.030 2 1486 137 137 PRO C C 177.448 0.300 1 1487 137 137 PRO CA C 63.271 0.300 1 1488 137 137 PRO CB C 32.146 0.300 1 1489 137 137 PRO CD C 49.829 0.300 1 1490 137 137 PRO CG C 27.139 0.300 1 1491 138 138 SER H H 8.545 0.030 1 1492 138 138 SER C C 174.700 0.300 1 1493 138 138 SER CA C 58.383 0.300 1 1494 138 138 SER CB C 64.048 0.300 1 1495 138 138 SER N N 116.518 0.300 1 1496 139 139 SER HA H 4.505 0.030 1 1497 139 139 SER HB2 H 3.912 0.030 2 1498 139 139 SER C C 173.978 0.300 1 1499 139 139 SER CA C 58.354 0.300 1 1500 139 139 SER CB C 64.092 0.300 1 1501 140 140 GLY H H 8.051 0.030 1 1502 140 140 GLY C C 179.051 0.300 1 1503 140 140 GLY CA C 46.193 0.300 1 1504 140 140 GLY N N 116.916 0.300 1 stop_ save_