data_11109 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the third thioredoxin domain of mouse Protein disulfide-isomerase A4 ; _BMRB_accession_number 11109 _BMRB_flat_file_name bmr11109.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 Sato M. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Kigawa T. . . 6 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" 735 "13C chemical shifts" 575 "15N chemical shifts" 122 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-02-18 original author . stop_ _Original_release_date 2011-02-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The solution structure of the third 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 Sato M. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Kigawa T. . . 6 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 '3rd 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 '3rd thioredoxin domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 133 _Mol_residue_sequence ; GSSGSSGPVKVVVGKTFDAI VMDPKKDVLIEFYAPWCGHC KQLEPIYTSLGKKYKGQKDL VIAKMDATANDITNDQYKVE GFPTIYFAPSGDKKNPIKFE GGNRDLEHLSKFIDEHATKR SRTKEELSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 PRO 9 VAL 10 LYS 11 VAL 12 VAL 13 VAL 14 GLY 15 LYS 16 THR 17 PHE 18 ASP 19 ALA 20 ILE 21 VAL 22 MET 23 ASP 24 PRO 25 LYS 26 LYS 27 ASP 28 VAL 29 LEU 30 ILE 31 GLU 32 PHE 33 TYR 34 ALA 35 PRO 36 TRP 37 CYS 38 GLY 39 HIS 40 CYS 41 LYS 42 GLN 43 LEU 44 GLU 45 PRO 46 ILE 47 TYR 48 THR 49 SER 50 LEU 51 GLY 52 LYS 53 LYS 54 TYR 55 LYS 56 GLY 57 GLN 58 LYS 59 ASP 60 LEU 61 VAL 62 ILE 63 ALA 64 LYS 65 MET 66 ASP 67 ALA 68 THR 69 ALA 70 ASN 71 ASP 72 ILE 73 THR 74 ASN 75 ASP 76 GLN 77 TYR 78 LYS 79 VAL 80 GLU 81 GLY 82 PHE 83 PRO 84 THR 85 ILE 86 TYR 87 PHE 88 ALA 89 PRO 90 SER 91 GLY 92 ASP 93 LYS 94 LYS 95 ASN 96 PRO 97 ILE 98 LYS 99 PHE 100 GLU 101 GLY 102 GLY 103 ASN 104 ARG 105 ASP 106 LEU 107 GLU 108 HIS 109 LEU 110 SER 111 LYS 112 PHE 113 ILE 114 ASP 115 GLU 116 HIS 117 ALA 118 THR 119 LYS 120 ARG 121 SER 122 ARG 123 THR 124 LYS 125 GLU 126 GLU 127 LEU 128 SER 129 GLY 130 PRO 131 SER 132 SER 133 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 2DJ3 "The Solution Structure Of The Third Thioredoxin Domain Of Mouse Protein Disulfide-Isomerase A4" 100.00 133 100.00 100.00 3.13e-92 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 Eukaryotae Metazoause Mus musculusse 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 . P050425-15 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.3mM 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 1.3 mM '[U-13C; U-15N]' 'd-Tris HCl' 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 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 800 _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_condition_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_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_chemical_shift_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 $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name '3rd 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 7 7 GLY HA2 H 4.163 0.030 2 2 7 7 GLY CA C 44.848 0.300 1 3 8 8 PRO HA H 4.400 0.030 1 4 8 8 PRO HB2 H 2.156 0.030 2 5 8 8 PRO HB3 H 1.800 0.030 2 6 8 8 PRO HD2 H 3.807 0.030 2 7 8 8 PRO HD3 H 3.634 0.030 2 8 8 8 PRO HG2 H 2.001 0.030 2 9 8 8 PRO HG3 H 1.932 0.030 2 10 8 8 PRO C C 175.968 0.300 1 11 8 8 PRO CA C 64.235 0.300 1 12 8 8 PRO CB C 32.086 0.300 1 13 8 8 PRO CD C 49.627 0.300 1 14 8 8 PRO CG C 27.400 0.300 1 15 9 9 VAL H H 7.553 0.030 1 16 9 9 VAL HA H 4.228 0.030 1 17 9 9 VAL HB H 1.990 0.030 1 18 9 9 VAL HG1 H 0.921 0.030 1 19 9 9 VAL HG2 H 0.870 0.030 1 20 9 9 VAL C C 175.726 0.300 1 21 9 9 VAL CA C 61.605 0.300 1 22 9 9 VAL CB C 32.885 0.300 1 23 9 9 VAL CG1 C 21.212 0.300 2 24 9 9 VAL CG2 C 22.335 0.300 2 25 9 9 VAL N N 118.201 0.300 1 26 10 10 LYS H H 9.101 0.030 1 27 10 10 LYS HA H 4.368 0.030 1 28 10 10 LYS HB2 H 1.721 0.030 1 29 10 10 LYS HB3 H 1.721 0.030 1 30 10 10 LYS HD2 H 1.733 0.030 2 31 10 10 LYS HD3 H 1.684 0.030 2 32 10 10 LYS HE2 H 3.021 0.030 1 33 10 10 LYS HE3 H 3.021 0.030 1 34 10 10 LYS HG2 H 1.442 0.030 1 35 10 10 LYS HG3 H 1.442 0.030 1 36 10 10 LYS C C 175.368 0.300 1 37 10 10 LYS CA C 55.394 0.300 1 38 10 10 LYS CB C 32.843 0.300 1 39 10 10 LYS CD C 28.527 0.300 1 40 10 10 LYS CE C 42.222 0.300 1 41 10 10 LYS CG C 24.875 0.300 1 42 10 10 LYS N N 130.070 0.300 1 43 11 11 VAL H H 8.534 0.030 1 44 11 11 VAL HA H 4.235 0.030 1 45 11 11 VAL HB H 2.005 0.030 1 46 11 11 VAL HG1 H 1.043 0.030 1 47 11 11 VAL HG2 H 0.935 0.030 1 48 11 11 VAL C C 175.387 0.300 1 49 11 11 VAL CA C 63.528 0.300 1 50 11 11 VAL CB C 32.455 0.300 1 51 11 11 VAL CG1 C 22.198 0.300 2 52 11 11 VAL CG2 C 21.170 0.300 2 53 11 11 VAL N N 126.779 0.300 1 54 12 12 VAL H H 8.921 0.030 1 55 12 12 VAL HA H 3.910 0.030 1 56 12 12 VAL HB H 1.729 0.030 1 57 12 12 VAL HG1 H 1.080 0.030 1 58 12 12 VAL HG2 H 0.748 0.030 1 59 12 12 VAL C C 173.961 0.300 1 60 12 12 VAL CA C 61.650 0.300 1 61 12 12 VAL CB C 33.971 0.300 1 62 12 12 VAL CG1 C 22.797 0.300 2 63 12 12 VAL CG2 C 23.761 0.300 2 64 12 12 VAL N N 130.743 0.300 1 65 13 13 VAL H H 7.623 0.030 1 66 13 13 VAL HA H 4.658 0.030 1 67 13 13 VAL HB H 2.614 0.030 1 68 13 13 VAL HG1 H 0.955 0.030 1 69 13 13 VAL HG2 H 0.957 0.030 1 70 13 13 VAL C C 177.120 0.300 1 71 13 13 VAL CA C 59.217 0.300 1 72 13 13 VAL CB C 35.143 0.300 1 73 13 13 VAL CG1 C 22.156 0.300 2 74 13 13 VAL CG2 C 19.139 0.300 2 75 13 13 VAL N N 117.729 0.300 1 76 14 14 GLY H H 8.746 0.030 1 77 14 14 GLY HA2 H 3.702 0.030 2 78 14 14 GLY HA3 H 4.275 0.030 2 79 14 14 GLY C C 177.462 0.300 1 80 14 14 GLY CA C 48.670 0.300 1 81 14 14 GLY N N 110.446 0.300 1 82 15 15 LYS H H 8.587 0.030 1 83 15 15 LYS HA H 4.363 0.030 1 84 15 15 LYS HB2 H 1.927 0.030 1 85 15 15 LYS HB3 H 1.927 0.030 1 86 15 15 LYS HD2 H 1.726 0.030 2 87 15 15 LYS HE2 H 3.016 0.030 1 88 15 15 LYS HE3 H 3.016 0.030 1 89 15 15 LYS HG2 H 1.562 0.030 1 90 15 15 LYS HG3 H 1.562 0.030 1 91 15 15 LYS C C 177.449 0.300 1 92 15 15 LYS CA C 58.184 0.300 1 93 15 15 LYS CB C 32.895 0.300 1 94 15 15 LYS CD C 29.192 0.300 1 95 15 15 LYS CE C 42.219 0.300 1 96 15 15 LYS CG C 25.360 0.300 1 97 15 15 LYS N N 116.552 0.300 1 98 16 16 THR H H 7.781 0.030 1 99 16 16 THR HA H 4.687 0.030 1 100 16 16 THR HB H 4.751 0.030 1 101 16 16 THR HG2 H 1.115 0.030 1 102 16 16 THR C C 173.837 0.300 1 103 16 16 THR CA C 60.768 0.300 1 104 16 16 THR CB C 69.517 0.300 1 105 16 16 THR CG2 C 22.197 0.300 1 106 16 16 THR N N 108.393 0.300 1 107 17 17 PHE H H 7.544 0.030 1 108 17 17 PHE HA H 3.743 0.030 1 109 17 17 PHE HB2 H 3.176 0.030 2 110 17 17 PHE HB3 H 2.973 0.030 2 111 17 17 PHE HD1 H 7.189 0.030 1 112 17 17 PHE HD2 H 7.189 0.030 1 113 17 17 PHE HE1 H 7.009 0.030 1 114 17 17 PHE HE2 H 7.009 0.030 1 115 17 17 PHE HZ H 6.115 0.030 1 116 17 17 PHE C C 177.204 0.300 1 117 17 17 PHE CA C 63.019 0.300 1 118 17 17 PHE CB C 40.049 0.300 1 119 17 17 PHE CD1 C 132.593 0.300 1 120 17 17 PHE CD2 C 132.593 0.300 1 121 17 17 PHE CE1 C 130.737 0.300 1 122 17 17 PHE CE2 C 130.737 0.300 1 123 17 17 PHE CZ C 129.154 0.300 1 124 17 17 PHE N N 123.974 0.300 1 125 18 18 ASP H H 9.029 0.030 1 126 18 18 ASP HA H 4.072 0.030 1 127 18 18 ASP HB2 H 2.636 0.030 2 128 18 18 ASP HB3 H 2.523 0.030 2 129 18 18 ASP C C 178.182 0.300 1 130 18 18 ASP CA C 57.655 0.300 1 131 18 18 ASP CB C 39.742 0.300 1 132 18 18 ASP N N 119.956 0.300 1 133 19 19 ALA H H 8.039 0.030 1 134 19 19 ALA HA H 3.920 0.030 1 135 19 19 ALA HB H 1.405 0.030 1 136 19 19 ALA C C 179.002 0.300 1 137 19 19 ALA CA C 54.411 0.300 1 138 19 19 ALA CB C 18.658 0.300 1 139 19 19 ALA N N 120.720 0.300 1 140 20 20 ILE H H 7.882 0.030 1 141 20 20 ILE HA H 4.118 0.030 1 142 20 20 ILE HB H 1.544 0.030 1 143 20 20 ILE HD1 H 0.922 0.030 1 144 20 20 ILE HG12 H 1.782 0.030 2 145 20 20 ILE HG13 H 1.116 0.030 2 146 20 20 ILE HG2 H 0.588 0.030 1 147 20 20 ILE C C 177.013 0.300 1 148 20 20 ILE CA C 62.618 0.300 1 149 20 20 ILE CB C 39.100 0.300 1 150 20 20 ILE CD1 C 13.875 0.300 1 151 20 20 ILE CG1 C 28.367 0.300 1 152 20 20 ILE CG2 C 16.439 0.300 1 153 20 20 ILE N N 113.381 0.300 1 154 21 21 VAL H H 8.179 0.030 1 155 21 21 VAL HA H 3.253 0.030 1 156 21 21 VAL HB H 0.663 0.030 1 157 21 21 VAL HG1 H 0.221 0.030 1 158 21 21 VAL HG2 H 0.279 0.030 1 159 21 21 VAL C C 177.010 0.300 1 160 21 21 VAL CA C 65.763 0.300 1 161 21 21 VAL CB C 30.533 0.300 1 162 21 21 VAL CG1 C 20.961 0.300 2 163 21 21 VAL CG2 C 23.432 0.300 2 164 21 21 VAL N N 117.152 0.300 1 165 22 22 MET H H 6.755 0.030 1 166 22 22 MET HA H 4.356 0.030 1 167 22 22 MET HB2 H 2.576 0.030 2 168 22 22 MET HB3 H 2.165 0.030 2 169 22 22 MET HE H 1.928 0.030 1 170 22 22 MET HG2 H 2.783 0.030 2 171 22 22 MET HG3 H 2.073 0.030 2 172 22 22 MET C C 174.998 0.300 1 173 22 22 MET CA C 53.016 0.300 1 174 22 22 MET CB C 28.705 0.300 1 175 22 22 MET CE C 17.481 0.300 1 176 22 22 MET CG C 32.414 0.300 1 177 22 22 MET N N 113.162 0.300 1 178 23 23 ASP H H 6.039 0.030 1 179 23 23 ASP HA H 4.529 0.030 1 180 23 23 ASP HB2 H 2.796 0.030 2 181 23 23 ASP HB3 H 2.527 0.030 2 182 23 23 ASP C C 175.514 0.300 1 183 23 23 ASP CA C 51.531 0.300 1 184 23 23 ASP CB C 42.357 0.300 1 185 23 23 ASP N N 119.743 0.300 1 186 24 24 PRO HA H 4.707 0.030 1 187 24 24 PRO HB2 H 2.375 0.030 2 188 24 24 PRO HB3 H 2.032 0.030 2 189 24 24 PRO HD2 H 4.106 0.030 2 190 24 24 PRO HD3 H 3.967 0.030 2 191 24 24 PRO HG2 H 2.110 0.030 2 192 24 24 PRO HG3 H 1.907 0.030 2 193 24 24 PRO C C 177.425 0.300 1 194 24 24 PRO CA C 63.623 0.300 1 195 24 24 PRO CB C 32.374 0.300 1 196 24 24 PRO CD C 50.927 0.300 1 197 24 24 PRO CG C 27.056 0.300 1 198 25 25 LYS H H 8.432 0.030 1 199 25 25 LYS HA H 4.284 0.030 1 200 25 25 LYS HB2 H 1.876 0.030 2 201 25 25 LYS HE2 H 3.015 0.030 2 202 25 25 LYS HG2 H 1.375 0.030 2 203 25 25 LYS HG3 H 1.473 0.030 2 204 25 25 LYS C C 176.931 0.300 1 205 25 25 LYS CA C 56.149 0.300 1 206 25 25 LYS CB C 32.626 0.300 1 207 25 25 LYS CD C 28.643 0.300 1 208 25 25 LYS CE C 41.808 0.300 1 209 25 25 LYS CG C 25.317 0.300 1 210 25 25 LYS N N 116.391 0.300 1 211 26 26 LYS H H 7.239 0.030 1 212 26 26 LYS HA H 4.826 0.030 1 213 26 26 LYS HB2 H 1.502 0.030 2 214 26 26 LYS HB3 H 1.343 0.030 2 215 26 26 LYS HD2 H 1.614 0.030 2 216 26 26 LYS HD3 H 1.365 0.030 2 217 26 26 LYS HE2 H 3.012 0.030 2 218 26 26 LYS HE3 H 2.907 0.030 2 219 26 26 LYS HG2 H 1.087 0.030 2 220 26 26 LYS HG3 H 1.352 0.030 2 221 26 26 LYS C C 176.784 0.300 1 222 26 26 LYS CA C 53.765 0.300 1 223 26 26 LYS CB C 36.134 0.300 1 224 26 26 LYS CD C 29.378 0.300 1 225 26 26 LYS CE C 42.631 0.300 1 226 26 26 LYS CG C 24.901 0.300 1 227 26 26 LYS N N 115.839 0.300 1 228 27 27 ASP H H 8.657 0.030 1 229 27 27 ASP HA H 4.683 0.030 1 230 27 27 ASP HB2 H 2.774 0.030 2 231 27 27 ASP HB3 H 2.526 0.030 2 232 27 27 ASP C C 175.415 0.300 1 233 27 27 ASP CA C 53.765 0.300 1 234 27 27 ASP CB C 42.710 0.300 1 235 27 27 ASP N N 123.829 0.300 1 236 28 28 VAL H H 7.516 0.030 1 237 28 28 VAL HA H 5.011 0.030 1 238 28 28 VAL HB H 1.793 0.030 1 239 28 28 VAL HG1 H 0.622 0.030 1 240 28 28 VAL HG2 H 0.845 0.030 1 241 28 28 VAL C C 173.159 0.300 1 242 28 28 VAL CA C 59.951 0.300 1 243 28 28 VAL CB C 36.030 0.300 1 244 28 28 VAL CG1 C 20.710 0.300 2 245 28 28 VAL CG2 C 20.690 0.300 2 246 28 28 VAL N N 120.530 0.300 1 247 29 29 LEU H H 8.940 0.030 1 248 29 29 LEU HA H 5.275 0.030 1 249 29 29 LEU HB2 H 2.245 0.030 2 250 29 29 LEU HB3 H 1.057 0.030 2 251 29 29 LEU HD1 H 1.279 0.030 1 252 29 29 LEU HD2 H 0.964 0.030 1 253 29 29 LEU HG H 1.875 0.030 1 254 29 29 LEU C C 173.702 0.300 1 255 29 29 LEU CA C 53.251 0.300 1 256 29 29 LEU CB C 44.934 0.300 1 257 29 29 LEU CD1 C 25.998 0.300 2 258 29 29 LEU CD2 C 28.643 0.300 2 259 29 29 LEU CG C 26.818 0.300 1 260 29 29 LEU N N 130.238 0.300 1 261 30 30 ILE H H 9.657 0.030 1 262 30 30 ILE HA H 5.054 0.030 1 263 30 30 ILE HB H 1.244 0.030 1 264 30 30 ILE HD1 H 0.475 0.030 1 265 30 30 ILE HG12 H 0.690 0.030 2 266 30 30 ILE HG13 H 0.408 0.030 2 267 30 30 ILE HG2 H 1.108 0.030 1 268 30 30 ILE C C 170.940 0.300 1 269 30 30 ILE CA C 55.512 0.300 1 270 30 30 ILE CB C 42.411 0.300 1 271 30 30 ILE CD1 C 14.831 0.300 1 272 30 30 ILE CG1 C 29.850 0.300 1 273 30 30 ILE CG2 C 17.464 0.300 1 274 30 30 ILE N N 124.411 0.300 1 275 31 31 GLU H H 7.875 0.030 1 276 31 31 GLU HA H 4.767 0.030 1 277 31 31 GLU HB2 H 1.883 0.030 2 278 31 31 GLU HB3 H 1.296 0.030 2 279 31 31 GLU HG2 H 1.758 0.030 2 280 31 31 GLU C C 174.455 0.300 1 281 31 31 GLU CA C 53.427 0.300 1 282 31 31 GLU CB C 29.066 0.300 1 283 31 31 GLU N N 127.330 0.300 1 284 32 32 PHE H H 9.845 0.030 1 285 32 32 PHE HA H 5.851 0.030 1 286 32 32 PHE HB2 H 3.331 0.030 2 287 32 32 PHE HB3 H 3.115 0.030 2 288 32 32 PHE HD1 H 7.318 0.030 1 289 32 32 PHE HD2 H 7.318 0.030 1 290 32 32 PHE HE1 H 7.644 0.030 1 291 32 32 PHE HE2 H 7.644 0.030 1 292 32 32 PHE HZ H 7.289 0.030 1 293 32 32 PHE C C 175.457 0.300 1 294 32 32 PHE CA C 56.275 0.300 1 295 32 32 PHE CB C 40.246 0.300 1 296 32 32 PHE CD1 C 131.288 0.300 1 297 32 32 PHE CD2 C 131.288 0.300 1 298 32 32 PHE CE1 C 131.453 0.300 1 299 32 32 PHE CE2 C 131.453 0.300 1 300 32 32 PHE CZ C 128.987 0.300 1 301 32 32 PHE N N 128.575 0.300 1 302 33 33 TYR H H 8.652 0.030 1 303 33 33 TYR HA H 5.399 0.030 1 304 33 33 TYR HB2 H 2.834 0.030 2 305 33 33 TYR HB3 H 2.629 0.030 2 306 33 33 TYR HD1 H 6.551 0.030 1 307 33 33 TYR HD2 H 6.551 0.030 1 308 33 33 TYR HE1 H 6.429 0.030 1 309 33 33 TYR HE2 H 6.429 0.030 1 310 33 33 TYR C C 170.666 0.300 1 311 33 33 TYR CA C 54.867 0.300 1 312 33 33 TYR CB C 42.914 0.300 1 313 33 33 TYR CD1 C 133.081 0.300 1 314 33 33 TYR CD2 C 133.081 0.300 1 315 33 33 TYR CE1 C 117.360 0.300 1 316 33 33 TYR CE2 C 117.360 0.300 1 317 33 33 TYR N N 120.337 0.300 1 318 34 34 ALA H H 7.150 0.030 1 319 34 34 ALA HA H 4.295 0.030 1 320 34 34 ALA HB H -0.797 0.030 1 321 34 34 ALA C C 176.940 0.300 1 322 34 34 ALA CA C 47.563 0.300 1 323 34 34 ALA CB C 19.375 0.300 1 324 34 34 ALA N N 120.272 0.300 1 325 35 35 PRO HA H 4.304 0.030 1 326 35 35 PRO HB2 H 2.369 0.030 2 327 35 35 PRO HB3 H 2.059 0.030 2 328 35 35 PRO HD2 H 3.449 0.030 2 329 35 35 PRO HD3 H 3.201 0.030 2 330 35 35 PRO HG2 H 2.081 0.030 1 331 35 35 PRO HG3 H 2.081 0.030 1 332 35 35 PRO C C 175.662 0.300 1 333 35 35 PRO CA C 64.446 0.300 1 334 35 35 PRO CB C 32.014 0.300 1 335 35 35 PRO CD C 51.189 0.300 1 336 35 35 PRO CG C 27.563 0.300 1 337 36 36 TRP H H 5.952 0.030 1 338 36 36 TRP HA H 4.609 0.030 1 339 36 36 TRP HB2 H 3.596 0.030 2 340 36 36 TRP HB3 H 3.219 0.030 2 341 36 36 TRP HD1 H 7.340 0.030 1 342 36 36 TRP HE1 H 10.357 0.030 1 343 36 36 TRP HE3 H 7.392 0.030 1 344 36 36 TRP HH2 H 7.426 0.030 1 345 36 36 TRP HZ2 H 7.516 0.030 1 346 36 36 TRP HZ3 H 7.294 0.030 1 347 36 36 TRP C C 175.983 0.300 1 348 36 36 TRP CA C 53.970 0.300 1 349 36 36 TRP CB C 29.262 0.300 1 350 36 36 TRP CD1 C 128.403 0.300 1 351 36 36 TRP CE3 C 120.841 0.300 1 352 36 36 TRP CH2 C 125.763 0.300 1 353 36 36 TRP CZ2 C 115.091 0.300 1 354 36 36 TRP CZ3 C 122.411 0.300 1 355 36 36 TRP N N 110.113 0.300 1 356 36 36 TRP NE1 N 130.923 0.300 1 357 37 37 CYS H H 6.620 0.030 1 358 37 37 CYS HA H 4.418 0.030 1 359 37 37 CYS HB2 H 2.660 0.030 2 360 37 37 CYS HB3 H 2.286 0.030 2 361 37 37 CYS C C 177.964 0.300 1 362 37 37 CYS CA C 59.961 0.300 1 363 37 37 CYS CB C 30.052 0.300 1 364 37 37 CYS N N 126.384 0.300 1 365 38 38 GLY H H 9.091 0.030 1 366 38 38 GLY HA2 H 4.035 0.030 2 367 38 38 GLY HA3 H 3.859 0.030 2 368 38 38 GLY C C 177.171 0.300 1 369 38 38 GLY CA C 47.669 0.300 1 370 38 38 GLY N N 119.154 0.300 1 371 39 39 HIS H H 9.473 0.030 1 372 39 39 HIS HA H 4.634 0.030 1 373 39 39 HIS HB2 H 3.468 0.030 2 374 39 39 HIS HB3 H 2.999 0.030 2 375 39 39 HIS HD2 H 7.313 0.030 1 376 39 39 HIS C C 180.457 0.300 1 377 39 39 HIS CA C 59.198 0.300 1 378 39 39 HIS CB C 30.871 0.300 1 379 39 39 HIS CD2 C 120.123 0.300 1 380 39 39 HIS N N 127.266 0.300 1 381 40 40 CYS H H 9.733 0.030 1 382 40 40 CYS HA H 3.954 0.030 1 383 40 40 CYS HB2 H 3.561 0.030 2 384 40 40 CYS HB3 H 2.707 0.030 2 385 40 40 CYS C C 178.271 0.300 1 386 40 40 CYS CA C 64.409 0.300 1 387 40 40 CYS CB C 28.939 0.300 1 388 40 40 CYS N N 128.088 0.300 1 389 41 41 LYS H H 8.672 0.030 1 390 41 41 LYS HA H 4.028 0.030 1 391 41 41 LYS HB2 H 1.911 0.030 1 392 41 41 LYS HB3 H 1.911 0.030 1 393 41 41 LYS HD2 H 1.659 0.030 1 394 41 41 LYS HD3 H 1.659 0.030 1 395 41 41 LYS HE2 H 2.965 0.030 1 396 41 41 LYS HE3 H 2.965 0.030 1 397 41 41 LYS HG2 H 1.552 0.030 2 398 41 41 LYS HG3 H 1.441 0.030 2 399 41 41 LYS C C 179.429 0.300 1 400 41 41 LYS CA C 59.818 0.300 1 401 41 41 LYS CB C 32.214 0.300 1 402 41 41 LYS CD C 29.123 0.300 1 403 41 41 LYS CE C 42.082 0.300 1 404 41 41 LYS CG C 25.010 0.300 1 405 41 41 LYS N N 123.492 0.300 1 406 42 42 GLN H H 7.762 0.030 1 407 42 42 GLN HA H 4.073 0.030 1 408 42 42 GLN HB2 H 2.242 0.030 1 409 42 42 GLN HB3 H 2.242 0.030 1 410 42 42 GLN HE21 H 7.453 0.030 2 411 42 42 GLN HE22 H 6.884 0.030 2 412 42 42 GLN HG2 H 2.606 0.030 2 413 42 42 GLN HG3 H 2.467 0.030 2 414 42 42 GLN C C 177.229 0.300 1 415 42 42 GLN CA C 58.595 0.300 1 416 42 42 GLN CB C 28.789 0.300 1 417 42 42 GLN CG C 34.160 0.300 1 418 42 42 GLN N N 118.446 0.300 1 419 42 42 GLN NE2 N 111.808 0.300 1 420 43 43 LEU H H 7.366 0.030 1 421 43 43 LEU HA H 4.404 0.030 1 422 43 43 LEU HB2 H 1.804 0.030 2 423 43 43 LEU HB3 H 1.633 0.030 2 424 43 43 LEU HD1 H 0.999 0.030 1 425 43 43 LEU HD2 H 0.718 0.030 1 426 43 43 LEU HG H 1.620 0.030 1 427 43 43 LEU C C 177.203 0.300 1 428 43 43 LEU CA C 55.293 0.300 1 429 43 43 LEU CB C 42.342 0.300 1 430 43 43 LEU CD1 C 23.768 0.300 2 431 43 43 LEU CD2 C 27.194 0.300 2 432 43 43 LEU CG C 27.364 0.300 1 433 43 43 LEU N N 116.281 0.300 1 434 44 44 GLU H H 7.418 0.030 1 435 44 44 GLU HA H 4.157 0.030 1 436 44 44 GLU HB2 H 2.220 0.030 2 437 44 44 GLU HB3 H 2.019 0.030 2 438 44 44 GLU HG2 H 2.222 0.030 2 439 44 44 GLU HG3 H 2.064 0.030 2 440 44 44 GLU C C 174.699 0.300 1 441 44 44 GLU CA C 61.938 0.300 1 442 44 44 GLU CB C 27.028 0.300 1 443 44 44 GLU CG C 36.104 0.300 1 444 44 44 GLU N N 119.907 0.300 1 445 45 45 PRO HA H 4.442 0.030 1 446 45 45 PRO HB2 H 2.323 0.030 2 447 45 45 PRO HB3 H 1.977 0.030 2 448 45 45 PRO HD2 H 4.070 0.030 2 449 45 45 PRO HD3 H 3.670 0.030 2 450 45 45 PRO HG2 H 2.144 0.030 2 451 45 45 PRO HG3 H 2.095 0.030 2 452 45 45 PRO C C 180.164 0.300 1 453 45 45 PRO CA C 65.827 0.300 1 454 45 45 PRO CB C 30.714 0.300 1 455 45 45 PRO CD C 49.589 0.300 1 456 45 45 PRO CG C 28.507 0.300 1 457 46 46 ILE H H 6.937 0.030 1 458 46 46 ILE HA H 3.802 0.030 1 459 46 46 ILE HB H 2.240 0.030 1 460 46 46 ILE HD1 H 1.101 0.030 1 461 46 46 ILE HG12 H 1.760 0.030 2 462 46 46 ILE HG13 H 1.365 0.030 2 463 46 46 ILE HG2 H 0.878 0.030 1 464 46 46 ILE C C 177.378 0.300 1 465 46 46 ILE CA C 64.013 0.300 1 466 46 46 ILE CB C 38.291 0.300 1 467 46 46 ILE CD1 C 13.696 0.300 1 468 46 46 ILE CG1 C 29.357 0.300 1 469 46 46 ILE CG2 C 17.356 0.300 1 470 46 46 ILE N N 121.426 0.300 1 471 47 47 TYR H H 9.073 0.030 1 472 47 47 TYR HA H 3.817 0.030 1 473 47 47 TYR HB2 H 3.109 0.030 2 474 47 47 TYR HB3 H 2.641 0.030 2 475 47 47 TYR HD1 H 6.716 0.030 1 476 47 47 TYR HD2 H 6.716 0.030 1 477 47 47 TYR HE1 H 6.279 0.030 1 478 47 47 TYR HE2 H 6.279 0.030 1 479 47 47 TYR C C 177.969 0.300 1 480 47 47 TYR CA C 62.867 0.300 1 481 47 47 TYR CB C 38.840 0.300 1 482 47 47 TYR CD1 C 131.806 0.300 1 483 47 47 TYR CD2 C 131.806 0.300 1 484 47 47 TYR CE1 C 117.858 0.300 1 485 47 47 TYR CE2 C 117.858 0.300 1 486 47 47 TYR N N 125.453 0.300 1 487 48 48 THR H H 8.442 0.030 1 488 48 48 THR HA H 3.838 0.030 1 489 48 48 THR HB H 4.244 0.030 1 490 48 48 THR HG2 H 1.225 0.030 1 491 48 48 THR C C 176.504 0.300 1 492 48 48 THR CA C 67.037 0.300 1 493 48 48 THR CB C 68.441 0.300 1 494 48 48 THR CG2 C 22.335 0.300 1 495 48 48 THR N N 114.866 0.300 1 496 49 49 SER H H 7.869 0.030 1 497 49 49 SER HA H 4.127 0.030 1 498 49 49 SER HB2 H 3.955 0.030 2 499 49 49 SER HB3 H 4.218 0.030 2 500 49 49 SER C C 176.637 0.300 1 501 49 49 SER CA C 62.593 0.300 1 502 49 49 SER CB C 62.602 0.300 1 503 49 49 SER N N 118.773 0.300 1 504 50 50 LEU H H 8.533 0.030 1 505 50 50 LEU HA H 3.944 0.030 1 506 50 50 LEU HB2 H 2.000 0.030 2 507 50 50 LEU HB3 H 1.405 0.030 2 508 50 50 LEU HD1 H 0.912 0.030 1 509 50 50 LEU HD2 H 0.630 0.030 1 510 50 50 LEU HG H 1.464 0.030 1 511 50 50 LEU C C 178.231 0.300 1 512 50 50 LEU CA C 58.126 0.300 1 513 50 50 LEU CB C 42.376 0.300 1 514 50 50 LEU CD1 C 26.005 0.300 2 515 50 50 LEU CD2 C 27.441 0.300 2 516 50 50 LEU CG C 26.110 0.300 1 517 50 50 LEU N N 127.011 0.300 1 518 51 51 GLY H H 8.117 0.030 1 519 51 51 GLY HA2 H 3.687 0.030 2 520 51 51 GLY HA3 H 3.411 0.030 2 521 51 51 GLY C C 176.175 0.300 1 522 51 51 GLY CA C 47.231 0.300 1 523 51 51 GLY N N 105.182 0.300 1 524 52 52 LYS H H 7.985 0.030 1 525 52 52 LYS HA H 3.949 0.030 1 526 52 52 LYS HB2 H 1.954 0.030 2 527 52 52 LYS HB3 H 1.892 0.030 2 528 52 52 LYS HD2 H 1.686 0.030 1 529 52 52 LYS HD3 H 1.686 0.030 1 530 52 52 LYS HE2 H 2.857 0.030 2 531 52 52 LYS HG2 H 1.595 0.030 2 532 52 52 LYS HG3 H 1.400 0.030 2 533 52 52 LYS C C 178.895 0.300 1 534 52 52 LYS CA C 60.005 0.300 1 535 52 52 LYS CB C 32.660 0.300 1 536 52 52 LYS CD C 29.619 0.300 1 537 52 52 LYS CE C 42.082 0.300 1 538 52 52 LYS CG C 25.895 0.300 1 539 52 52 LYS N N 120.426 0.300 1 540 53 53 LYS H H 8.335 0.030 1 541 53 53 LYS HA H 3.929 0.030 1 542 53 53 LYS HB2 H 2.011 0.030 2 543 53 53 LYS HB3 H 1.895 0.030 2 544 53 53 LYS HD2 H 1.619 0.030 2 545 53 53 LYS HD3 H 1.389 0.030 2 546 53 53 LYS HE2 H 2.807 0.030 2 547 53 53 LYS HE3 H 2.746 0.030 2 548 53 53 LYS HG2 H 0.546 0.030 2 549 53 53 LYS HG3 H 1.207 0.030 2 550 53 53 LYS C C 178.138 0.300 1 551 53 53 LYS CA C 59.208 0.300 1 552 53 53 LYS CB C 32.626 0.300 1 553 53 53 LYS CD C 30.220 0.300 1 554 53 53 LYS CE C 42.184 0.300 1 555 53 53 LYS CG C 24.669 0.300 1 556 53 53 LYS N N 121.690 0.300 1 557 54 54 TYR H H 7.640 0.030 1 558 54 54 TYR HA H 4.344 0.030 1 559 54 54 TYR HB2 H 3.502 0.030 2 560 54 54 TYR HB3 H 2.511 0.030 2 561 54 54 TYR HD1 H 7.189 0.030 1 562 54 54 TYR HD2 H 7.189 0.030 1 563 54 54 TYR HE1 H 6.794 0.030 1 564 54 54 TYR HE2 H 6.794 0.030 1 565 54 54 TYR C C 176.351 0.300 1 566 54 54 TYR CA C 59.902 0.300 1 567 54 54 TYR CB C 38.215 0.300 1 568 54 54 TYR CD1 C 132.960 0.300 1 569 54 54 TYR CD2 C 132.960 0.300 1 570 54 54 TYR CE1 C 118.124 0.300 1 571 54 54 TYR CE2 C 118.124 0.300 1 572 54 54 TYR N N 114.002 0.300 1 573 55 55 LYS H H 7.307 0.030 1 574 55 55 LYS HA H 4.162 0.030 1 575 55 55 LYS HB2 H 2.099 0.030 2 576 55 55 LYS HB3 H 1.928 0.030 2 577 55 55 LYS HD2 H 1.726 0.030 1 578 55 55 LYS HD3 H 1.726 0.030 1 579 55 55 LYS HE2 H 2.993 0.030 2 580 55 55 LYS HG2 H 1.581 0.030 2 581 55 55 LYS HG3 H 1.453 0.030 2 582 55 55 LYS C C 176.951 0.300 1 583 55 55 LYS CA C 59.177 0.300 1 584 55 55 LYS CB C 32.334 0.300 1 585 55 55 LYS CD C 29.526 0.300 1 586 55 55 LYS CE C 42.151 0.300 1 587 55 55 LYS CG C 24.118 0.300 1 588 55 55 LYS N N 122.841 0.300 1 589 56 56 GLY H H 8.808 0.030 1 590 56 56 GLY HA2 H 4.060 0.030 2 591 56 56 GLY HA3 H 3.793 0.030 2 592 56 56 GLY C C 173.945 0.300 1 593 56 56 GLY CA C 45.132 0.300 1 594 56 56 GLY N N 107.445 0.300 1 595 57 57 GLN H H 7.925 0.030 1 596 57 57 GLN HA H 4.532 0.030 1 597 57 57 GLN HB2 H 2.474 0.030 2 598 57 57 GLN HB3 H 2.269 0.030 2 599 57 57 GLN HE21 H 6.695 0.030 2 600 57 57 GLN HE22 H 8.028 0.030 2 601 57 57 GLN HG2 H 2.478 0.030 1 602 57 57 GLN HG3 H 2.478 0.030 1 603 57 57 GLN C C 175.728 0.300 1 604 57 57 GLN CA C 55.458 0.300 1 605 57 57 GLN CB C 27.612 0.300 1 606 57 57 GLN CG C 34.129 0.300 1 607 57 57 GLN N N 122.881 0.300 1 608 57 57 GLN NE2 N 112.121 0.300 1 609 58 58 LYS H H 8.206 0.030 1 610 58 58 LYS HA H 4.147 0.030 1 611 58 58 LYS HB2 H 1.831 0.030 2 612 58 58 LYS HD2 H 1.736 0.030 2 613 58 58 LYS HE2 H 3.056 0.030 2 614 58 58 LYS HG2 H 1.514 0.030 1 615 58 58 LYS HG3 H 1.514 0.030 1 616 58 58 LYS C C 176.941 0.300 1 617 58 58 LYS CA C 58.507 0.300 1 618 58 58 LYS CB C 32.370 0.300 1 619 58 58 LYS CD C 28.986 0.300 1 620 58 58 LYS CE C 42.219 0.300 1 621 58 58 LYS CG C 24.709 0.300 1 622 58 58 LYS N N 123.794 0.300 1 623 59 59 ASP H H 8.605 0.030 1 624 59 59 ASP HA H 4.677 0.030 1 625 59 59 ASP HB2 H 2.831 0.030 2 626 59 59 ASP HB3 H 3.013 0.030 2 627 59 59 ASP C C 172.523 0.300 1 628 59 59 ASP CA C 54.293 0.300 1 629 59 59 ASP CB C 40.433 0.300 1 630 59 59 ASP N N 117.153 0.300 1 631 60 60 LEU H H 7.482 0.030 1 632 60 60 LEU HA H 5.333 0.030 1 633 60 60 LEU HB2 H 1.618 0.030 2 634 60 60 LEU HB3 H 1.862 0.030 2 635 60 60 LEU HD1 H 0.774 0.030 1 636 60 60 LEU HD2 H 0.783 0.030 1 637 60 60 LEU HG H 1.283 0.030 1 638 60 60 LEU C C 175.495 0.300 1 639 60 60 LEU CA C 53.544 0.300 1 640 60 60 LEU CB C 44.843 0.300 1 641 60 60 LEU CD1 C 23.312 0.300 2 642 60 60 LEU CD2 C 28.283 0.300 2 643 60 60 LEU CG C 27.990 0.300 1 644 60 60 LEU N N 121.040 0.300 1 645 61 61 VAL H H 8.889 0.030 1 646 61 61 VAL HA H 4.205 0.030 1 647 61 61 VAL HB H 1.905 0.030 1 648 61 61 VAL HG1 H 0.776 0.030 1 649 61 61 VAL HG2 H 0.923 0.030 1 650 61 61 VAL C C 173.242 0.300 1 651 61 61 VAL CA C 61.244 0.300 1 652 61 61 VAL CB C 34.961 0.300 1 653 61 61 VAL CG1 C 20.797 0.300 2 654 61 61 VAL CG2 C 21.061 0.300 2 655 61 61 VAL N N 128.337 0.300 1 656 62 62 ILE H H 8.889 0.030 1 657 62 62 ILE HA H 4.516 0.030 1 658 62 62 ILE HB H 1.932 0.030 1 659 62 62 ILE HD1 H 0.575 0.030 1 660 62 62 ILE HG12 H 1.256 0.030 1 661 62 62 ILE HG13 H 1.256 0.030 1 662 62 62 ILE HG2 H 0.466 0.030 1 663 62 62 ILE C C 174.660 0.300 1 664 62 62 ILE CA C 60.604 0.300 1 665 62 62 ILE CB C 36.781 0.300 1 666 62 62 ILE CD1 C 12.402 0.300 1 667 62 62 ILE CG1 C 27.752 0.300 1 668 62 62 ILE CG2 C 18.237 0.300 1 669 62 62 ILE N N 128.588 0.300 1 670 63 63 ALA H H 9.587 0.030 1 671 63 63 ALA HA H 5.850 0.030 1 672 63 63 ALA HB H 1.153 0.030 1 673 63 63 ALA C C 176.731 0.300 1 674 63 63 ALA CA C 50.670 0.300 1 675 63 63 ALA CB C 24.336 0.300 1 676 63 63 ALA N N 128.992 0.300 1 677 64 64 LYS H H 9.191 0.030 1 678 64 64 LYS HA H 5.585 0.030 1 679 64 64 LYS HB2 H 1.887 0.030 2 680 64 64 LYS HB3 H 1.671 0.030 2 681 64 64 LYS HD2 H 1.213 0.030 2 682 64 64 LYS HD3 H 1.408 0.030 2 683 64 64 LYS HE2 H 2.838 0.030 2 684 64 64 LYS HE3 H 2.643 0.030 2 685 64 64 LYS HG2 H 1.429 0.030 2 686 64 64 LYS HG3 H 1.319 0.030 2 687 64 64 LYS C C 172.416 0.300 1 688 64 64 LYS CA C 54.778 0.300 1 689 64 64 LYS CB C 37.126 0.300 1 690 64 64 LYS CD C 30.259 0.300 1 691 64 64 LYS CE C 42.494 0.300 1 692 64 64 LYS CG C 23.432 0.300 1 693 64 64 LYS N N 120.157 0.300 1 694 65 65 MET H H 9.101 0.030 1 695 65 65 MET HA H 4.783 0.030 1 696 65 65 MET HB2 H 1.985 0.030 2 697 65 65 MET HB3 H 1.720 0.030 2 698 65 65 MET HE H 1.869 0.030 1 699 65 65 MET HG2 H 2.765 0.030 2 700 65 65 MET C C 173.326 0.300 1 701 65 65 MET CA C 55.394 0.300 1 702 65 65 MET CB C 39.614 0.300 1 703 65 65 MET CE C 19.344 0.300 1 704 65 65 MET CG C 32.799 0.300 1 705 65 65 MET N N 119.201 0.300 1 706 66 66 ASP H H 8.964 0.030 1 707 66 66 ASP HA H 3.346 0.030 1 708 66 66 ASP HB2 H 2.579 0.030 2 709 66 66 ASP HB3 H 2.282 0.030 2 710 66 66 ASP C C 176.955 0.300 1 711 66 66 ASP CA C 52.502 0.300 1 712 66 66 ASP CB C 39.063 0.300 1 713 66 66 ASP N N 127.056 0.300 1 714 67 67 ALA H H 8.726 0.030 1 715 67 67 ALA HA H 4.618 0.030 1 716 67 67 ALA HB H 1.654 0.030 1 717 67 67 ALA C C 176.688 0.300 1 718 67 67 ALA CA C 52.502 0.300 1 719 67 67 ALA CB C 19.856 0.300 1 720 67 67 ALA N N 132.277 0.300 1 721 68 68 THR H H 8.910 0.030 1 722 68 68 THR HA H 4.583 0.030 1 723 68 68 THR HB H 4.473 0.030 1 724 68 68 THR HG2 H 1.118 0.030 1 725 68 68 THR C C 175.053 0.300 1 726 68 68 THR CA C 62.603 0.300 1 727 68 68 THR CB C 69.273 0.300 1 728 68 68 THR CG2 C 23.158 0.300 1 729 68 68 THR N N 109.949 0.300 1 730 69 69 ALA H H 6.874 0.030 1 731 69 69 ALA HA H 4.601 0.030 1 732 69 69 ALA HB H 1.304 0.030 1 733 69 69 ALA C C 176.005 0.300 1 734 69 69 ALA CA C 51.166 0.300 1 735 69 69 ALA CB C 21.102 0.300 1 736 69 69 ALA N N 123.587 0.300 1 737 70 70 ASN H H 7.246 0.030 1 738 70 70 ASN HA H 4.886 0.030 1 739 70 70 ASN HB2 H 2.591 0.030 2 740 70 70 ASN HB3 H 2.364 0.030 2 741 70 70 ASN HD21 H 8.418 0.030 2 742 70 70 ASN HD22 H 7.363 0.030 2 743 70 70 ASN C C 172.685 0.300 1 744 70 70 ASN CA C 52.488 0.300 1 745 70 70 ASN CB C 43.820 0.300 1 746 70 70 ASN N N 115.067 0.300 1 747 70 70 ASN ND2 N 118.162 0.300 1 748 71 71 ASP H H 8.548 0.030 1 749 71 71 ASP HA H 4.595 0.030 1 750 71 71 ASP HB2 H 2.444 0.030 1 751 71 71 ASP HB3 H 2.444 0.030 1 752 71 71 ASP C C 175.294 0.300 1 753 71 71 ASP CA C 53.709 0.300 1 754 71 71 ASP CB C 41.532 0.300 1 755 71 71 ASP N N 120.270 0.300 1 756 72 72 ILE H H 8.286 0.030 1 757 72 72 ILE HA H 3.738 0.030 1 758 72 72 ILE HB H 1.533 0.030 1 759 72 72 ILE HD1 H 0.329 0.030 1 760 72 72 ILE HG12 H 1.195 0.030 2 761 72 72 ILE HG13 H 0.618 0.030 2 762 72 72 ILE HG2 H 0.505 0.030 1 763 72 72 ILE C C 176.630 0.300 1 764 72 72 ILE CA C 60.853 0.300 1 765 72 72 ILE CB C 38.703 0.300 1 766 72 72 ILE CD1 C 13.726 0.300 1 767 72 72 ILE CG1 C 27.693 0.300 1 768 72 72 ILE CG2 C 18.087 0.300 1 769 72 72 ILE N N 121.772 0.300 1 770 73 73 THR H H 7.690 0.030 1 771 73 73 THR HA H 4.182 0.030 1 772 73 73 THR HB H 4.273 0.030 1 773 73 73 THR HG2 H 1.052 0.030 1 774 73 73 THR C C 173.911 0.300 1 775 73 73 THR CA C 61.840 0.300 1 776 73 73 THR CB C 68.694 0.300 1 777 73 73 THR CG2 C 21.713 0.300 1 778 73 73 THR N N 116.193 0.300 1 779 74 74 ASN H H 7.045 0.030 1 780 74 74 ASN HA H 4.772 0.030 1 781 74 74 ASN HB2 H 2.696 0.030 2 782 74 74 ASN HB3 H 2.633 0.030 2 783 74 74 ASN HD21 H 7.767 0.030 2 784 74 74 ASN HD22 H 7.145 0.030 2 785 74 74 ASN C C 175.262 0.300 1 786 74 74 ASN CA C 53.221 0.300 1 787 74 74 ASN CB C 40.113 0.300 1 788 74 74 ASN N N 120.110 0.300 1 789 74 74 ASN ND2 N 113.473 0.300 1 790 75 75 ASP H H 8.693 0.030 1 791 75 75 ASP HA H 4.233 0.030 1 792 75 75 ASP HB2 H 2.671 0.030 1 793 75 75 ASP HB3 H 2.671 0.030 1 794 75 75 ASP C C 176.813 0.300 1 795 75 75 ASP CA C 56.258 0.300 1 796 75 75 ASP CB C 40.695 0.300 1 797 75 75 ASP N N 124.960 0.300 1 798 76 76 GLN H H 8.575 0.030 1 799 76 76 GLN HA H 4.149 0.030 1 800 76 76 GLN HB2 H 1.919 0.030 2 801 76 76 GLN HB3 H 1.748 0.030 2 802 76 76 GLN HE21 H 7.662 0.030 2 803 76 76 GLN HE22 H 6.920 0.030 2 804 76 76 GLN HG2 H 2.543 0.030 2 805 76 76 GLN HG3 H 2.442 0.030 2 806 76 76 GLN C C 175.659 0.300 1 807 76 76 GLN CA C 56.959 0.300 1 808 76 76 GLN CB C 28.489 0.300 1 809 76 76 GLN CG C 34.540 0.300 1 810 76 76 GLN N N 116.721 0.300 1 811 76 76 GLN NE2 N 112.421 0.300 1 812 77 77 TYR H H 7.501 0.030 1 813 77 77 TYR HA H 3.542 0.030 1 814 77 77 TYR HB2 H 2.857 0.030 2 815 77 77 TYR HB3 H 2.609 0.030 2 816 77 77 TYR HD1 H 6.748 0.030 1 817 77 77 TYR HD2 H 6.748 0.030 1 818 77 77 TYR HE1 H 6.485 0.030 1 819 77 77 TYR HE2 H 6.485 0.030 1 820 77 77 TYR C C 173.456 0.300 1 821 77 77 TYR CA C 56.723 0.300 1 822 77 77 TYR CB C 36.637 0.300 1 823 77 77 TYR CD1 C 132.196 0.300 1 824 77 77 TYR CD2 C 132.196 0.300 1 825 77 77 TYR CE1 C 117.709 0.300 1 826 77 77 TYR CE2 C 117.709 0.300 1 827 77 77 TYR N N 119.669 0.300 1 828 78 78 LYS H H 6.645 0.030 1 829 78 78 LYS HA H 4.066 0.030 1 830 78 78 LYS HB2 H 1.701 0.030 1 831 78 78 LYS HB3 H 1.701 0.030 1 832 78 78 LYS HE2 H 2.961 0.030 2 833 78 78 LYS HG2 H 1.322 0.030 1 834 78 78 LYS HG3 H 1.322 0.030 1 835 78 78 LYS C C 177.401 0.300 1 836 78 78 LYS CA C 56.294 0.300 1 837 78 78 LYS CB C 33.554 0.300 1 838 78 78 LYS CD C 29.260 0.300 1 839 78 78 LYS CE C 42.082 0.300 1 840 78 78 LYS CG C 24.545 0.300 1 841 78 78 LYS N N 117.052 0.300 1 842 79 79 VAL H H 8.711 0.030 1 843 79 79 VAL HA H 3.896 0.030 1 844 79 79 VAL HB H 1.849 0.030 1 845 79 79 VAL HG1 H 0.540 0.030 1 846 79 79 VAL HG2 H 0.540 0.030 1 847 79 79 VAL C C 175.086 0.300 1 848 79 79 VAL CA C 62.967 0.300 1 849 79 79 VAL CB C 32.412 0.300 1 850 79 79 VAL CG1 C 22.061 0.300 1 851 79 79 VAL CG2 C 22.061 0.300 1 852 79 79 VAL N N 125.854 0.300 1 853 80 80 GLU H H 8.330 0.030 1 854 80 80 GLU HA H 4.407 0.030 1 855 80 80 GLU HB2 H 1.990 0.030 2 856 80 80 GLU HB3 H 1.699 0.030 2 857 80 80 GLU HG2 H 2.040 0.030 1 858 80 80 GLU HG3 H 2.040 0.030 1 859 80 80 GLU C C 175.032 0.300 1 860 80 80 GLU CA C 55.199 0.300 1 861 80 80 GLU CB C 30.295 0.300 1 862 80 80 GLU CG C 36.415 0.300 1 863 81 81 GLY H H 7.341 0.030 1 864 81 81 GLY HA2 H 3.929 0.030 2 865 81 81 GLY HA3 H 3.452 0.030 2 866 81 81 GLY C C 170.931 0.300 1 867 81 81 GLY CA C 43.620 0.300 1 868 81 81 GLY N N 109.170 0.300 1 869 82 82 PHE H H 8.458 0.030 1 870 82 82 PHE HA H 5.113 0.030 1 871 82 82 PHE HB2 H 3.107 0.030 2 872 82 82 PHE HB3 H 2.819 0.030 2 873 82 82 PHE HD1 H 7.079 0.030 1 874 82 82 PHE HD2 H 7.079 0.030 1 875 82 82 PHE HE1 H 7.190 0.030 1 876 82 82 PHE HE2 H 7.190 0.030 1 877 82 82 PHE HZ H 7.170 0.030 1 878 82 82 PHE C C 173.579 0.300 1 879 82 82 PHE CA C 54.309 0.300 1 880 82 82 PHE CB C 41.839 0.300 1 881 82 82 PHE CD1 C 131.598 0.300 1 882 82 82 PHE CD2 C 131.598 0.300 1 883 82 82 PHE CE1 C 131.323 0.300 1 884 82 82 PHE CE2 C 131.323 0.300 1 885 82 82 PHE CZ C 129.276 0.300 1 886 82 82 PHE N N 116.469 0.300 1 887 83 83 PRO HA H 5.357 0.030 1 888 83 83 PRO HB2 H 2.909 0.030 2 889 83 83 PRO HB3 H 1.732 0.030 2 890 83 83 PRO HD2 H 3.667 0.030 2 891 83 83 PRO HD3 H 3.422 0.030 2 892 83 83 PRO HG2 H 1.841 0.030 1 893 83 83 PRO HG3 H 1.841 0.030 1 894 83 83 PRO C C 177.854 0.300 1 895 83 83 PRO CA C 63.322 0.300 1 896 83 83 PRO CB C 34.628 0.300 1 897 83 83 PRO CD C 49.333 0.300 1 898 83 83 PRO CG C 24.572 0.300 1 899 84 84 THR H H 8.742 0.030 1 900 84 84 THR HA H 4.609 0.030 1 901 84 84 THR HB H 4.253 0.030 1 902 84 84 THR HG2 H 1.359 0.030 1 903 84 84 THR C C 172.164 0.300 1 904 84 84 THR CA C 63.572 0.300 1 905 84 84 THR CB C 72.195 0.300 1 906 84 84 THR CG2 C 22.587 0.300 1 907 84 84 THR N N 117.217 0.300 1 908 85 85 ILE H H 9.369 0.030 1 909 85 85 ILE HA H 5.331 0.030 1 910 85 85 ILE HB H 1.533 0.030 1 911 85 85 ILE HD1 H 0.623 0.030 1 912 85 85 ILE HG12 H 1.472 0.030 2 913 85 85 ILE HG13 H 0.677 0.030 2 914 85 85 ILE HG2 H 0.802 0.030 1 915 85 85 ILE C C 173.875 0.300 1 916 85 85 ILE CA C 59.755 0.300 1 917 85 85 ILE CB C 41.779 0.300 1 918 85 85 ILE CD1 C 14.073 0.300 1 919 85 85 ILE CG1 C 28.334 0.300 1 920 85 85 ILE CG2 C 17.913 0.300 1 921 85 85 ILE N N 129.537 0.300 1 922 86 86 TYR H H 9.044 0.030 1 923 86 86 TYR HA H 5.770 0.030 1 924 86 86 TYR HB2 H 2.876 0.030 1 925 86 86 TYR HB3 H 2.876 0.030 1 926 86 86 TYR HD1 H 6.907 0.030 1 927 86 86 TYR HD2 H 6.907 0.030 1 928 86 86 TYR HE1 H 6.793 0.030 1 929 86 86 TYR HE2 H 6.793 0.030 1 930 86 86 TYR C C 174.720 0.300 1 931 86 86 TYR CA C 56.760 0.300 1 932 86 86 TYR CB C 44.080 0.300 1 933 86 86 TYR CD1 C 132.292 0.300 1 934 86 86 TYR CD2 C 132.292 0.300 1 935 86 86 TYR CE1 C 118.090 0.300 1 936 86 86 TYR CE2 C 118.090 0.300 1 937 86 86 TYR N N 122.437 0.300 1 938 87 87 PHE H H 10.045 0.030 1 939 87 87 PHE HA H 5.262 0.030 1 940 87 87 PHE HB2 H 2.877 0.030 1 941 87 87 PHE HB3 H 2.877 0.030 1 942 87 87 PHE HD1 H 6.830 0.030 1 943 87 87 PHE HD2 H 6.830 0.030 1 944 87 87 PHE HE1 H 7.045 0.030 1 945 87 87 PHE HE2 H 7.045 0.030 1 946 87 87 PHE HZ H 7.097 0.030 1 947 87 87 PHE C C 173.558 0.300 1 948 87 87 PHE CA C 57.291 0.300 1 949 87 87 PHE CB C 42.272 0.300 1 950 87 87 PHE CD1 C 130.725 0.300 1 951 87 87 PHE CD2 C 130.725 0.300 1 952 87 87 PHE CE1 C 130.742 0.300 1 953 87 87 PHE CE2 C 130.742 0.300 1 954 87 87 PHE CZ C 129.241 0.300 1 955 87 87 PHE N N 121.574 0.300 1 956 88 88 ALA H H 9.637 0.030 1 957 88 88 ALA HA H 5.102 0.030 1 958 88 88 ALA HB H 1.398 0.030 1 959 88 88 ALA C C 174.231 0.300 1 960 88 88 ALA CA C 48.036 0.300 1 961 88 88 ALA CB C 20.943 0.300 1 962 88 88 ALA N N 134.057 0.300 1 963 89 89 PRO HA H 4.470 0.030 1 964 89 89 PRO HB2 H 2.562 0.030 2 965 89 89 PRO HB3 H 1.983 0.030 2 966 89 89 PRO HD2 H 3.758 0.030 2 967 89 89 PRO HD3 H 4.394 0.030 2 968 89 89 PRO HG2 H 2.115 0.030 2 969 89 89 PRO HG3 H 2.314 0.030 2 970 89 89 PRO C C 177.449 0.300 1 971 89 89 PRO CA C 62.583 0.300 1 972 89 89 PRO CB C 32.753 0.300 1 973 89 89 PRO CD C 51.586 0.300 1 974 89 89 PRO CG C 27.500 0.300 1 975 90 90 SER H H 9.486 0.030 1 976 90 90 SER HA H 3.688 0.030 1 977 90 90 SER HB2 H 3.728 0.030 2 978 90 90 SER HB3 H 3.532 0.030 2 979 90 90 SER C C 174.638 0.300 1 980 90 90 SER CA C 61.300 0.300 1 981 90 90 SER CB C 62.389 0.300 1 982 90 90 SER N N 119.121 0.300 1 983 91 91 GLY H H 8.338 0.030 1 984 91 91 GLY HA2 H 4.206 0.030 2 985 91 91 GLY HA3 H 3.840 0.030 2 986 91 91 GLY C C 174.436 0.300 1 987 91 91 GLY CA C 45.253 0.300 1 988 91 91 GLY N N 107.001 0.300 1 989 92 92 ASP H H 7.746 0.030 1 990 92 92 ASP HA H 5.003 0.030 1 991 92 92 ASP HB2 H 2.798 0.030 2 992 92 92 ASP HB3 H 2.448 0.030 2 993 92 92 ASP C C 175.233 0.300 1 994 92 92 ASP CA C 53.446 0.300 1 995 92 92 ASP CB C 40.385 0.300 1 996 92 92 ASP N N 120.281 0.300 1 997 93 93 LYS H H 8.565 0.030 1 998 93 93 LYS HA H 3.912 0.030 1 999 93 93 LYS HB2 H 2.163 0.030 2 1000 93 93 LYS HB3 H 1.971 0.030 2 1001 93 93 LYS HD2 H 1.512 0.030 2 1002 93 93 LYS HD3 H 1.462 0.030 2 1003 93 93 LYS HE2 H 3.163 0.030 2 1004 93 93 LYS HE3 H 2.540 0.030 2 1005 93 93 LYS HG2 H 1.299 0.030 2 1006 93 93 LYS HG3 H 1.434 0.030 2 1007 93 93 LYS C C 178.330 0.300 1 1008 93 93 LYS CA C 55.698 0.300 1 1009 93 93 LYS CB C 31.696 0.300 1 1010 93 93 LYS CD C 27.521 0.300 1 1011 93 93 LYS CE C 44.671 0.300 1 1012 93 93 LYS CG C 24.040 0.300 1 1013 93 93 LYS N N 117.846 0.300 1 1014 94 94 LYS H H 8.215 0.030 1 1015 94 94 LYS HA H 4.279 0.030 1 1016 94 94 LYS HB2 H 1.833 0.030 2 1017 94 94 LYS HB3 H 1.954 0.030 2 1018 94 94 LYS HD2 H 1.693 0.030 1 1019 94 94 LYS HD3 H 1.693 0.030 1 1020 94 94 LYS HE2 H 2.993 0.030 2 1021 94 94 LYS C C 174.756 0.300 1 1022 94 94 LYS CA C 56.760 0.300 1 1023 94 94 LYS CB C 32.317 0.300 1 1024 94 94 LYS CD C 29.192 0.300 1 1025 94 94 LYS CE C 42.014 0.300 1 1026 94 94 LYS CG C 25.377 0.300 1 1027 94 94 LYS N N 115.403 0.300 1 1028 95 95 ASN H H 7.192 0.030 1 1029 95 95 ASN HA H 5.186 0.030 1 1030 95 95 ASN HB2 H 2.590 0.030 1 1031 95 95 ASN HB3 H 2.590 0.030 1 1032 95 95 ASN HD21 H 8.628 0.030 2 1033 95 95 ASN HD22 H 6.800 0.030 2 1034 95 95 ASN C C 171.033 0.300 1 1035 95 95 ASN CA C 51.063 0.300 1 1036 95 95 ASN CB C 40.025 0.300 1 1037 95 95 ASN N N 115.485 0.300 1 1038 95 95 ASN ND2 N 117.923 0.300 1 1039 96 96 PRO HA H 4.704 0.030 1 1040 96 96 PRO HB2 H 1.943 0.030 2 1041 96 96 PRO HB3 H 1.569 0.030 2 1042 96 96 PRO HD2 H 3.324 0.030 2 1043 96 96 PRO HD3 H 2.896 0.030 2 1044 96 96 PRO HG2 H -0.115 0.030 2 1045 96 96 PRO HG3 H 1.138 0.030 2 1046 96 96 PRO C C 175.815 0.300 1 1047 96 96 PRO CA C 63.006 0.300 1 1048 96 96 PRO CB C 32.908 0.300 1 1049 96 96 PRO CD C 50.059 0.300 1 1050 96 96 PRO CG C 25.969 0.300 1 1051 97 97 ILE H H 9.184 0.030 1 1052 97 97 ILE HA H 4.377 0.030 1 1053 97 97 ILE HB H 1.733 0.030 1 1054 97 97 ILE HD1 H 0.813 0.030 1 1055 97 97 ILE HG12 H 1.560 0.030 2 1056 97 97 ILE HG13 H 1.164 0.030 2 1057 97 97 ILE HG2 H 0.768 0.030 1 1058 97 97 ILE C C 175.814 0.300 1 1059 97 97 ILE CA C 60.753 0.300 1 1060 97 97 ILE CB C 40.669 0.300 1 1061 97 97 ILE CD1 C 14.633 0.300 1 1062 97 97 ILE CG1 C 27.955 0.300 1 1063 97 97 ILE CG2 C 18.787 0.300 1 1064 97 97 ILE N N 120.932 0.300 1 1065 98 98 LYS H H 9.153 0.030 1 1066 98 98 LYS HA H 4.285 0.030 1 1067 98 98 LYS HB2 H 1.719 0.030 2 1068 98 98 LYS HB3 H 1.649 0.030 2 1069 98 98 LYS HD2 H 1.536 0.030 2 1070 98 98 LYS HD3 H 1.642 0.030 2 1071 98 98 LYS HE2 H 2.869 0.030 2 1072 98 98 LYS HG2 H 0.799 0.030 2 1073 98 98 LYS HG3 H 1.141 0.030 2 1074 98 98 LYS C C 176.229 0.300 1 1075 98 98 LYS CA C 56.413 0.300 1 1076 98 98 LYS CB C 33.934 0.300 1 1077 98 98 LYS CD C 29.304 0.300 1 1078 98 98 LYS CE C 42.012 0.300 1 1079 98 98 LYS CG C 24.845 0.300 1 1080 98 98 LYS N N 131.449 0.300 1 1081 99 99 PHE H H 8.723 0.030 1 1082 99 99 PHE HA H 3.739 0.030 1 1083 99 99 PHE HB2 H 2.633 0.030 2 1084 99 99 PHE HB3 H 1.891 0.030 2 1085 99 99 PHE HD1 H 6.287 0.030 1 1086 99 99 PHE HD2 H 6.287 0.030 1 1087 99 99 PHE HE1 H 6.983 0.030 1 1088 99 99 PHE HE2 H 6.983 0.030 1 1089 99 99 PHE HZ H 7.184 0.030 1 1090 99 99 PHE C C 175.024 0.300 1 1091 99 99 PHE CA C 58.580 0.300 1 1092 99 99 PHE CB C 38.618 0.300 1 1093 99 99 PHE CD1 C 131.615 0.300 1 1094 99 99 PHE CD2 C 131.615 0.300 1 1095 99 99 PHE CE1 C 130.961 0.300 1 1096 99 99 PHE CE2 C 130.961 0.300 1 1097 99 99 PHE CZ C 129.380 0.300 1 1098 99 99 PHE N N 126.988 0.300 1 1099 100 100 GLU H H 8.041 0.030 1 1100 100 100 GLU HA H 4.314 0.030 1 1101 100 100 GLU HB2 H 1.958 0.030 2 1102 100 100 GLU HB3 H 1.624 0.030 2 1103 100 100 GLU HG2 H 2.113 0.030 2 1104 100 100 GLU HG3 H 1.980 0.030 2 1105 100 100 GLU C C 175.755 0.300 1 1106 100 100 GLU CA C 55.321 0.300 1 1107 100 100 GLU CB C 31.478 0.300 1 1108 100 100 GLU CG C 36.099 0.300 1 1109 100 100 GLU N N 129.325 0.300 1 1110 101 101 GLY H H 6.733 0.030 1 1111 101 101 GLY HA2 H 3.721 0.030 2 1112 101 101 GLY HA3 H 3.657 0.030 2 1113 101 101 GLY C C 173.710 0.300 1 1114 101 101 GLY CA C 45.087 0.300 1 1115 101 101 GLY N N 107.008 0.300 1 1116 102 102 GLY H H 8.135 0.030 1 1117 102 102 GLY HA2 H 3.974 0.030 2 1118 102 102 GLY HA3 H 3.604 0.030 2 1119 102 102 GLY C C 173.728 0.300 1 1120 102 102 GLY CA C 45.176 0.300 1 1121 102 102 GLY N N 105.912 0.300 1 1122 103 103 ASN H H 7.723 0.030 1 1123 103 103 ASN HA H 4.690 0.030 1 1124 103 103 ASN HB2 H 2.187 0.030 2 1125 103 103 ASN HB3 H 2.137 0.030 2 1126 103 103 ASN HD21 H 7.234 0.030 2 1127 103 103 ASN HD22 H 6.697 0.030 2 1128 103 103 ASN C C 174.440 0.300 1 1129 103 103 ASN CA C 52.062 0.300 1 1130 103 103 ASN CB C 38.041 0.300 1 1131 103 103 ASN N N 118.514 0.300 1 1132 103 103 ASN ND2 N 111.709 0.300 1 1133 104 104 ARG H H 8.478 0.030 1 1134 104 104 ARG HA H 4.283 0.030 1 1135 104 104 ARG HB2 H 1.814 0.030 2 1136 104 104 ARG HB3 H 1.675 0.030 2 1137 104 104 ARG HD2 H 3.316 0.030 2 1138 104 104 ARG HD3 H 3.008 0.030 2 1139 104 104 ARG HG2 H 1.545 0.030 2 1140 104 104 ARG HG3 H 1.345 0.030 2 1141 104 104 ARG C C 173.485 0.300 1 1142 104 104 ARG CA C 54.278 0.300 1 1143 104 104 ARG CB C 29.125 0.300 1 1144 104 104 ARG CD C 43.735 0.300 1 1145 104 104 ARG CG C 28.398 0.300 1 1146 104 104 ARG N N 124.328 0.300 1 1147 105 105 ASP H H 7.516 0.030 1 1148 105 105 ASP HA H 4.788 0.030 1 1149 105 105 ASP HB2 H 3.270 0.030 2 1150 105 105 ASP HB3 H 2.797 0.030 2 1151 105 105 ASP C C 175.275 0.300 1 1152 105 105 ASP CA C 51.622 0.300 1 1153 105 105 ASP CB C 41.897 0.300 1 1154 105 105 ASP N N 117.439 0.300 1 1155 106 106 LEU H H 8.738 0.030 1 1156 106 106 LEU HA H 3.848 0.030 1 1157 106 106 LEU HB2 H 1.822 0.030 2 1158 106 106 LEU HB3 H 1.634 0.030 2 1159 106 106 LEU HD1 H 0.907 0.030 1 1160 106 106 LEU HD2 H 0.916 0.030 1 1161 106 106 LEU HG H 1.595 0.030 1 1162 106 106 LEU C C 179.950 0.300 1 1163 106 106 LEU CA C 58.962 0.300 1 1164 106 106 LEU CB C 42.310 0.300 1 1165 106 106 LEU CD1 C 25.652 0.300 2 1166 106 106 LEU CD2 C 24.483 0.300 2 1167 106 106 LEU CG C 27.174 0.300 1 1168 106 106 LEU N N 120.567 0.300 1 1169 107 107 GLU H H 8.792 0.030 1 1170 107 107 GLU HA H 4.028 0.030 1 1171 107 107 GLU HB2 H 2.108 0.030 2 1172 107 107 GLU HB3 H 1.879 0.030 2 1173 107 107 GLU HG2 H 2.149 0.030 2 1174 107 107 GLU HG3 H 2.008 0.030 2 1175 107 107 GLU C C 179.343 0.300 1 1176 107 107 GLU CA C 59.976 0.300 1 1177 107 107 GLU CB C 29.269 0.300 1 1178 107 107 GLU CG C 36.014 0.300 1 1179 107 107 GLU N N 120.661 0.300 1 1180 108 108 HIS H H 8.885 0.030 1 1181 108 108 HIS HA H 4.281 0.030 1 1182 108 108 HIS HB2 H 3.571 0.030 2 1183 108 108 HIS HB3 H 3.447 0.030 2 1184 108 108 HIS HD2 H 7.373 0.030 1 1185 108 108 HIS HE1 H 8.168 0.030 1 1186 108 108 HIS C C 179.688 0.300 1 1187 108 108 HIS CA C 62.001 0.300 1 1188 108 108 HIS CB C 28.814 0.300 1 1189 108 108 HIS CD2 C 123.087 0.300 1 1190 108 108 HIS CE1 C 137.800 0.300 1 1191 108 108 HIS N N 117.475 0.300 1 1192 109 109 LEU H H 8.696 0.030 1 1193 109 109 LEU HA H 4.101 0.030 1 1194 109 109 LEU HB2 H 1.882 0.030 2 1195 109 109 LEU HB3 H 1.292 0.030 2 1196 109 109 LEU HD1 H 0.637 0.030 1 1197 109 109 LEU HD2 H 0.057 0.030 1 1198 109 109 LEU HG H 1.420 0.030 1 1199 109 109 LEU C C 178.190 0.300 1 1200 109 109 LEU CA C 58.449 0.300 1 1201 109 109 LEU CB C 42.420 0.300 1 1202 109 109 LEU CD1 C 25.883 0.300 2 1203 109 109 LEU CD2 C 22.100 0.300 2 1204 109 109 LEU CG C 27.905 0.300 1 1205 109 109 LEU N N 121.479 0.300 1 1206 110 110 SER H H 8.255 0.030 1 1207 110 110 SER HA H 4.123 0.030 1 1208 110 110 SER HB2 H 4.413 0.030 1 1209 110 110 SER HB3 H 4.413 0.030 1 1210 110 110 SER C C 174.564 0.300 1 1211 110 110 SER CA C 62.652 0.300 1 1212 110 110 SER CB C 62.502 0.300 1 1213 110 110 SER N N 115.242 0.300 1 1214 111 111 LYS H H 7.772 0.030 1 1215 111 111 LYS HA H 4.021 0.030 1 1216 111 111 LYS HB2 H 1.913 0.030 1 1217 111 111 LYS HB3 H 1.913 0.030 1 1218 111 111 LYS HD2 H 1.683 0.030 2 1219 111 111 LYS HD3 H 1.642 0.030 2 1220 111 111 LYS HE2 H 2.951 0.030 1 1221 111 111 LYS HE3 H 2.951 0.030 1 1222 111 111 LYS HG2 H 1.598 0.030 2 1223 111 111 LYS HG3 H 1.488 0.030 2 1224 111 111 LYS C C 178.017 0.300 1 1225 111 111 LYS CA C 59.643 0.300 1 1226 111 111 LYS CB C 32.554 0.300 1 1227 111 111 LYS CD C 29.365 0.300 1 1228 111 111 LYS CE C 42.082 0.300 1 1229 111 111 LYS CG C 25.215 0.300 1 1230 111 111 LYS N N 120.832 0.300 1 1231 112 112 PHE H H 7.614 0.030 1 1232 112 112 PHE HA H 4.661 0.030 1 1233 112 112 PHE HB2 H 3.648 0.030 2 1234 112 112 PHE HB3 H 3.508 0.030 2 1235 112 112 PHE HD1 H 7.465 0.030 1 1236 112 112 PHE HD2 H 7.465 0.030 1 1237 112 112 PHE HE1 H 7.295 0.030 1 1238 112 112 PHE HE2 H 7.295 0.030 1 1239 112 112 PHE HZ H 7.371 0.030 1 1240 112 112 PHE C C 177.193 0.300 1 1241 112 112 PHE CA C 61.033 0.300 1 1242 112 112 PHE CB C 40.077 0.300 1 1243 112 112 PHE CD1 C 131.893 0.300 1 1244 112 112 PHE CD2 C 131.893 0.300 1 1245 112 112 PHE CE1 C 131.829 0.300 1 1246 112 112 PHE CE2 C 131.829 0.300 1 1247 112 112 PHE CZ C 130.476 0.300 1 1248 112 112 PHE N N 119.057 0.300 1 1249 113 113 ILE H H 7.849 0.030 1 1250 113 113 ILE HA H 3.037 0.030 1 1251 113 113 ILE HB H 1.846 0.030 1 1252 113 113 ILE HD1 H 0.411 0.030 1 1253 113 113 ILE HG12 H 0.751 0.030 2 1254 113 113 ILE HG13 H 1.924 0.030 2 1255 113 113 ILE HG2 H 0.564 0.030 1 1256 113 113 ILE C C 177.437 0.300 1 1257 113 113 ILE CA C 65.462 0.300 1 1258 113 113 ILE CB C 38.396 0.300 1 1259 113 113 ILE CD1 C 14.940 0.300 1 1260 113 113 ILE CG1 C 29.314 0.300 1 1261 113 113 ILE CG2 C 18.108 0.300 1 1262 113 113 ILE N N 119.157 0.300 1 1263 114 114 ASP H H 8.691 0.030 1 1264 114 114 ASP HA H 4.191 0.030 1 1265 114 114 ASP HB2 H 2.655 0.030 1 1266 114 114 ASP HB3 H 2.655 0.030 1 1267 114 114 ASP C C 179.169 0.300 1 1268 114 114 ASP CA C 57.141 0.300 1 1269 114 114 ASP CB C 39.664 0.300 1 1270 114 114 ASP N N 118.254 0.300 1 1271 115 115 GLU H H 8.054 0.030 1 1272 115 115 GLU HA H 3.882 0.030 1 1273 115 115 GLU HB2 H 1.834 0.030 2 1274 115 115 GLU HB3 H 1.448 0.030 2 1275 115 115 GLU HG2 H 2.028 0.030 2 1276 115 115 GLU HG3 H 1.769 0.030 2 1277 115 115 GLU C C 177.195 0.300 1 1278 115 115 GLU CA C 58.075 0.300 1 1279 115 115 GLU CB C 29.636 0.300 1 1280 115 115 GLU CG C 36.048 0.300 1 1281 115 115 GLU N N 117.312 0.300 1 1282 116 116 HIS H H 6.785 0.030 1 1283 116 116 HIS HA H 4.382 0.030 1 1284 116 116 HIS HB2 H 2.472 0.030 2 1285 116 116 HIS HB3 H 1.228 0.030 2 1286 116 116 HIS HD2 H 6.508 0.030 1 1287 116 116 HIS HE1 H 8.163 0.030 1 1288 116 116 HIS C C 173.827 0.300 1 1289 116 116 HIS CA C 56.848 0.300 1 1290 116 116 HIS CB C 30.111 0.300 1 1291 116 116 HIS CD2 C 121.812 0.300 1 1292 116 116 HIS CE1 C 137.381 0.300 1 1293 116 116 HIS N N 114.253 0.300 1 1294 117 117 ALA H H 7.963 0.030 1 1295 117 117 ALA HA H 4.305 0.030 1 1296 117 117 ALA HB H 1.454 0.030 1 1297 117 117 ALA C C 178.177 0.300 1 1298 117 117 ALA CA C 53.133 0.300 1 1299 117 117 ALA CB C 18.457 0.300 1 1300 117 117 ALA N N 122.619 0.300 1 1301 118 118 THR H H 9.996 0.030 1 1302 118 118 THR HA H 4.139 0.030 1 1303 118 118 THR HB H 4.310 0.030 1 1304 118 118 THR HG2 H 1.295 0.030 1 1305 118 118 THR C C 175.458 0.300 1 1306 118 118 THR CA C 64.351 0.300 1 1307 118 118 THR CB C 69.022 0.300 1 1308 118 118 THR CG2 C 21.850 0.300 1 1309 118 118 THR N N 119.978 0.300 1 1310 119 119 LYS H H 8.502 0.030 1 1311 119 119 LYS HA H 4.409 0.030 1 1312 119 119 LYS HB2 H 1.799 0.030 2 1313 119 119 LYS HB3 H 1.868 0.030 2 1314 119 119 LYS HD2 H 1.683 0.030 2 1315 119 119 LYS HE2 H 2.972 0.030 2 1316 119 119 LYS HG2 H 1.454 0.030 2 1317 119 119 LYS C C 176.370 0.300 1 1318 119 119 LYS CA C 55.919 0.300 1 1319 119 119 LYS CB C 32.478 0.300 1 1320 119 119 LYS CD C 28.550 0.300 1 1321 119 119 LYS CE C 42.219 0.300 1 1322 119 119 LYS CG C 24.529 0.300 1 1323 119 119 LYS N N 125.696 0.300 1 1324 120 120 ARG H H 8.324 0.030 1 1325 120 120 ARG HA H 4.375 0.030 1 1326 120 120 ARG HB2 H 1.886 0.030 2 1327 120 120 ARG HB3 H 1.772 0.030 2 1328 120 120 ARG HD2 H 3.198 0.030 1 1329 120 120 ARG HD3 H 3.198 0.030 1 1330 120 120 ARG HG2 H 1.616 0.030 2 1331 120 120 ARG C C 176.383 0.300 1 1332 120 120 ARG CA C 55.908 0.300 1 1333 120 120 ARG CB C 31.050 0.300 1 1334 120 120 ARG CD C 43.265 0.300 1 1335 120 120 ARG CG C 27.172 0.300 1 1336 120 120 ARG N N 122.347 0.300 1 1337 121 121 SER H H 8.462 0.030 1 1338 121 121 SER HA H 4.469 0.030 1 1339 121 121 SER HB2 H 3.889 0.030 1 1340 121 121 SER HB3 H 3.889 0.030 1 1341 121 121 SER C C 174.597 0.300 1 1342 121 121 SER CA C 58.477 0.300 1 1343 121 121 SER CB C 63.822 0.300 1 1344 121 121 SER N N 117.289 0.300 1 1345 122 122 ARG H H 8.485 0.030 1 1346 122 122 ARG HA H 4.517 0.030 1 1347 122 122 ARG HB2 H 1.904 0.030 2 1348 122 122 ARG HB3 H 1.777 0.030 2 1349 122 122 ARG HD2 H 3.207 0.030 1 1350 122 122 ARG HD3 H 3.207 0.030 1 1351 122 122 ARG HG2 H 1.693 0.030 2 1352 122 122 ARG HG3 H 1.650 0.030 2 1353 122 122 ARG C C 176.637 0.300 1 1354 122 122 ARG CA C 56.017 0.300 1 1355 122 122 ARG CB C 31.139 0.300 1 1356 122 122 ARG CD C 43.385 0.300 1 1357 122 122 ARG CG C 27.224 0.300 1 1358 122 122 ARG N N 123.478 0.300 1 1359 123 123 THR H H 8.335 0.030 1 1360 123 123 THR HA H 4.341 0.030 1 1361 123 123 THR HB H 4.308 0.030 1 1362 123 123 THR HG2 H 1.239 0.030 1 1363 123 123 THR C C 174.713 0.300 1 1364 123 123 THR CA C 61.854 0.300 1 1365 123 123 THR CB C 70.122 0.300 1 1366 123 123 THR CG2 C 21.859 0.300 1 1367 123 123 THR N N 115.420 0.300 1 1368 124 124 LYS H H 8.442 0.030 1 1369 124 124 LYS HA H 4.233 0.030 1 1370 124 124 LYS HB2 H 1.810 0.030 2 1371 124 124 LYS HE2 H 2.993 0.030 2 1372 124 124 LYS HG2 H 1.420 0.030 2 1373 124 124 LYS C C 176.988 0.300 1 1374 124 124 LYS CA C 57.215 0.300 1 1375 124 124 LYS CB C 32.783 0.300 1 1376 124 124 LYS CD C 29.260 0.300 1 1377 124 124 LYS CE C 42.082 0.300 1 1378 124 124 LYS CG C 24.735 0.300 1 1379 124 124 LYS N N 122.999 0.300 1 1380 125 125 GLU H H 8.503 0.030 1 1381 125 125 GLU HA H 4.224 0.030 1 1382 125 125 GLU HB2 H 1.953 0.030 2 1383 125 125 GLU HB3 H 2.024 0.030 2 1384 125 125 GLU HG2 H 2.274 0.030 2 1385 125 125 GLU C C 176.882 0.300 1 1386 125 125 GLU CA C 57.333 0.300 1 1387 125 125 GLU CB C 30.052 0.300 1 1388 125 125 GLU CG C 36.460 0.300 1 1389 125 125 GLU N N 121.826 0.300 1 1390 126 126 GLU H H 8.323 0.030 1 1391 126 126 GLU HA H 4.253 0.030 1 1392 126 126 GLU HB2 H 2.038 0.030 2 1393 126 126 GLU HB3 H 2.002 0.030 2 1394 126 126 GLU HG2 H 2.274 0.030 2 1395 126 126 GLU C C 176.729 0.300 1 1396 126 126 GLU CA C 56.789 0.300 1 1397 126 126 GLU CB C 30.257 0.300 1 1398 126 126 GLU CG C 36.460 0.300 1 1399 126 126 GLU N N 121.737 0.300 1 1400 127 127 LEU H H 8.227 0.030 1 1401 127 127 LEU HA H 4.384 0.030 1 1402 127 127 LEU HB2 H 1.704 0.030 2 1403 127 127 LEU HB3 H 1.613 0.030 2 1404 127 127 LEU HD1 H 0.916 0.030 1 1405 127 127 LEU HD2 H 0.871 0.030 1 1406 127 127 LEU HG H 1.610 0.030 1 1407 127 127 LEU C C 177.497 0.300 1 1408 127 127 LEU CA C 55.335 0.300 1 1409 127 127 LEU CB C 42.319 0.300 1 1410 127 127 LEU CD1 C 25.100 0.300 2 1411 127 127 LEU CD2 C 23.250 0.300 2 1412 127 127 LEU CG C 26.998 0.300 1 1413 127 127 LEU N N 122.693 0.300 1 1414 128 128 SER H H 8.220 0.030 1 1415 128 128 SER HA H 4.506 0.030 1 1416 128 128 SER HB2 H 3.894 0.030 2 1417 128 128 SER C C 174.533 0.300 1 1418 128 128 SER CA C 58.404 0.300 1 1419 128 128 SER CB C 63.987 0.300 1 1420 128 128 SER N N 116.037 0.300 1 1421 129 129 GLY H H 8.173 0.030 1 1422 129 129 GLY C C 171.807 0.300 1 1423 129 129 GLY CA C 44.746 0.300 1 1424 129 129 GLY N N 110.606 0.300 1 1425 130 130 PRO HA H 4.488 0.030 1 1426 130 130 PRO HB2 H 2.307 0.030 2 1427 130 130 PRO HD2 H 3.633 0.030 2 1428 130 130 PRO HG2 H 2.009 0.030 2 1429 130 130 PRO CA C 63.259 0.300 1 1430 130 130 PRO CB C 32.212 0.300 1 1431 130 130 PRO CD C 49.669 0.300 1 1432 130 130 PRO CG C 27.305 0.300 1 stop_ save_