data_10108 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of DC1 Domain of PDI-like Hypothetical Protein from Arabidopsis thaliana ; _BMRB_accession_number 10108 _BMRB_flat_file_name bmr10108.str _Entry_type original _Submission_date 2007-02-13 _Accession_date 2007-02-16 _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 Miyamoto K. . . 2 Tomizawa T. . . 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" 471 "13C chemical shifts" 353 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-25 update BMRB 'update entity name' 2008-08-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of DC1 Domain of PDI-like Hypothetical Protein from Arabidopsis thaliana ; _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 Miyamoto K. . . 2 Tomizawa T. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ _Journal_abbreviation 'Not known' _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 'PDI-like Hypothetical Protein At1g60420' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PDI-like Hypothetical Protein At1g60420' $entity_1 'zinc ion, 1' $ZN 'zinc ion, 2' $ZN 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 'PDI-like Hypothetical Protein At1g60420' _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; GSSGSSGTEERLKEIEAKYD EIAKDWPKKVKHVLHEEHEL ELTRVQVYTCDKCEEEGTIW SYHCDECDFDLHAKCALNED TKESGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 THR 9 GLU 10 GLU 11 ARG 12 LEU 13 LYS 14 GLU 15 ILE 16 GLU 17 ALA 18 LYS 19 TYR 20 ASP 21 GLU 22 ILE 23 ALA 24 LYS 25 ASP 26 TRP 27 PRO 28 LYS 29 LYS 30 VAL 31 LYS 32 HIS 33 VAL 34 LEU 35 HIS 36 GLU 37 GLU 38 HIS 39 GLU 40 LEU 41 GLU 42 LEU 43 THR 44 ARG 45 VAL 46 GLN 47 VAL 48 TYR 49 THR 50 CYS 51 ASP 52 LYS 53 CYS 54 GLU 55 GLU 56 GLU 57 GLY 58 THR 59 ILE 60 TRP 61 SER 62 TYR 63 HIS 64 CYS 65 ASP 66 GLU 67 CYS 68 ASP 69 PHE 70 ASP 71 LEU 72 HIS 73 ALA 74 LYS 75 CYS 76 ALA 77 LEU 78 ASN 79 GLU 80 ASP 81 THR 82 LYS 83 GLU 84 SER 85 GLY 86 PRO 87 SER 88 SER 89 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 1V5N "Solution Structure Of Dc1 Domain Of Pdi-Like Hypothetical Protein From Arabidopsis Thaliana" 100.00 89 100.00 100.00 1.34e-56 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 6 16:29:02 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . 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 'thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'cell free synthesis' . . . . plasmid P030421-05 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.05 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM . NaCl 100 mM . d-DTT 1 mM . NaN3 0.02 % . ZnCl2 0.1 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 20020425 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _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_software_4 _Saveframe_category software _Name Kujira _Version 0.863 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task refinement '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_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-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 298 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_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-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 'PDI-like Hypothetical Protein At1g60420' _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 8 8 THR H H 8.123 0.030 1 2 8 8 THR HA H 4.308 0.030 1 3 8 8 THR HB H 4.256 0.030 1 4 8 8 THR HG2 H 1.195 0.030 1 5 8 8 THR C C 174.920 0.300 1 6 8 8 THR CA C 62.373 0.300 1 7 8 8 THR CB C 69.624 0.300 1 8 8 8 THR CG2 C 21.601 0.300 1 9 8 8 THR N N 113.746 0.300 1 10 9 9 GLU H H 8.567 0.030 1 11 9 9 GLU HA H 4.228 0.030 1 12 9 9 GLU HB2 H 1.999 0.030 1 13 9 9 GLU HB3 H 1.999 0.030 1 14 9 9 GLU HG2 H 2.278 0.030 1 15 9 9 GLU HG3 H 2.278 0.030 1 16 9 9 GLU C C 176.918 0.300 1 17 9 9 GLU CA C 57.286 0.300 1 18 9 9 GLU CB C 30.062 0.300 1 19 9 9 GLU CG C 36.406 0.300 1 20 9 9 GLU N N 123.277 0.300 1 21 10 10 GLU H H 8.492 0.030 1 22 10 10 GLU HA H 4.185 0.030 1 23 10 10 GLU HB2 H 1.985 0.030 1 24 10 10 GLU HB3 H 1.985 0.030 1 25 10 10 GLU HG2 H 2.264 0.030 1 26 10 10 GLU HG3 H 2.264 0.030 1 27 10 10 GLU C C 177.052 0.300 1 28 10 10 GLU CA C 57.447 0.300 1 29 10 10 GLU CB C 29.981 0.300 1 30 10 10 GLU CG C 36.406 0.300 1 31 10 10 GLU N N 122.200 0.300 1 32 11 11 ARG H H 8.339 0.030 1 33 11 11 ARG HA H 4.397 0.030 1 34 11 11 ARG HB2 H 1.802 0.030 1 35 11 11 ARG HB3 H 1.802 0.030 1 36 11 11 ARG HG2 H 1.649 0.030 2 37 11 11 ARG HG3 H 1.599 0.030 2 38 11 11 ARG HD2 H 3.177 0.030 1 39 11 11 ARG HD3 H 3.177 0.030 1 40 11 11 ARG C C 176.771 0.300 1 41 11 11 ARG CA C 56.514 0.300 1 42 11 11 ARG CB C 30.392 0.300 1 43 11 11 ARG CG C 27.258 0.300 1 44 11 11 ARG CD C 43.315 0.300 1 45 11 11 ARG N N 122.278 0.300 1 46 12 12 LEU H H 8.350 0.030 1 47 12 12 LEU HA H 4.361 0.030 1 48 12 12 LEU HB2 H 1.635 0.030 2 49 12 12 LEU HB3 H 1.726 0.030 2 50 12 12 LEU HG H 1.671 0.030 1 51 12 12 LEU HD1 H 0.938 0.030 1 52 12 12 LEU HD2 H 0.892 0.030 1 53 12 12 LEU C C 178.201 0.300 1 54 12 12 LEU CA C 55.621 0.300 1 55 12 12 LEU CB C 42.063 0.300 1 56 12 12 LEU CG C 27.031 0.300 1 57 12 12 LEU CD1 C 25.064 0.300 2 58 12 12 LEU CD2 C 23.375 0.300 2 59 12 12 LEU N N 122.695 0.300 1 60 13 13 LYS H H 8.365 0.030 1 61 13 13 LYS HA H 4.073 0.030 1 62 13 13 LYS HB2 H 1.867 0.030 1 63 13 13 LYS HB3 H 1.867 0.030 1 64 13 13 LYS HG2 H 1.539 0.030 2 65 13 13 LYS HG3 H 1.451 0.030 2 66 13 13 LYS HD2 H 1.713 0.030 1 67 13 13 LYS HD3 H 1.713 0.030 1 68 13 13 LYS HE2 H 3.006 0.030 1 69 13 13 LYS HE3 H 3.006 0.030 1 70 13 13 LYS C C 178.272 0.300 1 71 13 13 LYS CA C 58.747 0.300 1 72 13 13 LYS CB C 32.520 0.300 1 73 13 13 LYS CG C 24.863 0.300 1 74 13 13 LYS CD C 29.174 0.300 1 75 13 13 LYS CE C 42.348 0.300 1 76 13 13 LYS N N 122.380 0.300 1 77 14 14 GLU H H 8.605 0.030 1 78 14 14 GLU HA H 4.164 0.030 1 79 14 14 GLU HB2 H 2.036 0.030 1 80 14 14 GLU HB3 H 2.036 0.030 1 81 14 14 GLU HG2 H 2.288 0.030 2 82 14 14 GLU HG3 H 2.345 0.030 2 83 14 14 GLU C C 177.995 0.300 1 84 14 14 GLU CA C 58.454 0.300 1 85 14 14 GLU CB C 29.443 0.300 1 86 14 14 GLU CG C 36.427 0.300 1 87 14 14 GLU N N 119.534 0.300 1 88 15 15 ILE H H 7.590 0.030 1 89 15 15 ILE HA H 3.824 0.030 1 90 15 15 ILE HB H 1.935 0.030 1 91 15 15 ILE HG12 H 1.477 0.030 2 92 15 15 ILE HG13 H 1.167 0.030 2 93 15 15 ILE HG2 H 0.740 0.030 1 94 15 15 ILE HD1 H 0.829 0.030 1 95 15 15 ILE C C 177.133 0.300 1 96 15 15 ILE CA C 62.637 0.300 1 97 15 15 ILE CB C 37.773 0.300 1 98 15 15 ILE CG1 C 28.096 0.300 1 99 15 15 ILE CG2 C 17.609 0.300 1 100 15 15 ILE CD1 C 12.583 0.300 1 101 15 15 ILE N N 120.493 0.300 1 102 16 16 GLU H H 8.125 0.030 1 103 16 16 GLU HA H 3.996 0.030 1 104 16 16 GLU HB2 H 1.933 0.030 2 105 16 16 GLU HB3 H 2.172 0.030 2 106 16 16 GLU HG2 H 2.341 0.030 2 107 16 16 GLU HG3 H 2.313 0.030 2 108 16 16 GLU C C 178.151 0.300 1 109 16 16 GLU CA C 58.436 0.300 1 110 16 16 GLU CB C 29.370 0.300 1 111 16 16 GLU CG C 36.188 0.300 1 112 16 16 GLU N N 120.510 0.300 1 113 17 17 ALA H H 7.971 0.030 1 114 17 17 ALA HA H 4.262 0.030 1 115 17 17 ALA HB H 1.441 0.030 1 116 17 17 ALA C C 180.338 0.300 1 117 17 17 ALA CA C 54.505 0.300 1 118 17 17 ALA CB C 18.263 0.300 1 119 17 17 ALA N N 120.880 0.300 1 120 18 18 LYS H H 7.579 0.030 1 121 18 18 LYS HA H 4.186 0.030 1 122 18 18 LYS HB2 H 1.855 0.030 1 123 18 18 LYS HB3 H 1.855 0.030 1 124 18 18 LYS HG2 H 1.365 0.030 2 125 18 18 LYS HG3 H 1.459 0.030 2 126 18 18 LYS HD2 H 1.661 0.030 1 127 18 18 LYS HD3 H 1.661 0.030 1 128 18 18 LYS HE2 H 2.938 0.030 1 129 18 18 LYS HE3 H 2.938 0.030 1 130 18 18 LYS C C 179.231 0.300 1 131 18 18 LYS CA C 58.276 0.300 1 132 18 18 LYS CB C 31.508 0.300 1 133 18 18 LYS CG C 24.723 0.300 1 134 18 18 LYS CD C 28.891 0.300 1 135 18 18 LYS CE C 42.160 0.300 1 136 18 18 LYS N N 118.851 0.300 1 137 19 19 TYR H H 7.844 0.030 1 138 19 19 TYR HA H 4.750 0.030 1 139 19 19 TYR HB2 H 3.082 0.030 2 140 19 19 TYR HB3 H 3.224 0.030 2 141 19 19 TYR HD1 H 6.982 0.030 1 142 19 19 TYR HD2 H 6.982 0.030 1 143 19 19 TYR HE1 H 6.764 0.030 1 144 19 19 TYR HE2 H 6.764 0.030 1 145 19 19 TYR C C 179.242 0.300 1 146 19 19 TYR CA C 58.230 0.300 1 147 19 19 TYR CB C 36.085 0.300 1 148 19 19 TYR CD1 C 131.788 0.300 1 149 19 19 TYR CD2 C 131.788 0.300 1 150 19 19 TYR CE1 C 118.494 0.300 1 151 19 19 TYR CE2 C 118.494 0.300 1 152 19 19 TYR N N 120.069 0.300 1 153 20 20 ASP H H 8.662 0.030 1 154 20 20 ASP HA H 4.686 0.030 1 155 20 20 ASP HB2 H 2.695 0.030 2 156 20 20 ASP HB3 H 2.864 0.030 2 157 20 20 ASP C C 178.683 0.300 1 158 20 20 ASP CA C 57.438 0.300 1 159 20 20 ASP CB C 40.519 0.300 1 160 20 20 ASP N N 122.168 0.300 1 161 21 21 GLU H H 7.793 0.030 1 162 21 21 GLU HA H 3.995 0.030 1 163 21 21 GLU HB2 H 2.150 0.030 1 164 21 21 GLU HB3 H 2.150 0.030 1 165 21 21 GLU HG2 H 2.348 0.030 2 166 21 21 GLU HG3 H 2.279 0.030 2 167 21 21 GLU C C 178.877 0.300 1 168 21 21 GLU CA C 59.048 0.300 1 169 21 21 GLU CB C 29.526 0.300 1 170 21 21 GLU CG C 36.218 0.300 1 171 21 21 GLU N N 119.750 0.300 1 172 22 22 ILE H H 7.517 0.030 1 173 22 22 ILE HA H 3.632 0.030 1 174 22 22 ILE HB H 2.002 0.030 1 175 22 22 ILE HG12 H 1.793 0.030 2 176 22 22 ILE HG13 H 1.329 0.030 2 177 22 22 ILE HG2 H 0.962 0.030 1 178 22 22 ILE HD1 H 1.135 0.030 1 179 22 22 ILE C C 176.149 0.300 1 180 22 22 ILE CA C 63.912 0.300 1 181 22 22 ILE CB C 38.868 0.300 1 182 22 22 ILE CG1 C 28.385 0.300 1 183 22 22 ILE CG2 C 17.387 0.300 1 184 22 22 ILE CD1 C 14.061 0.300 1 185 22 22 ILE N N 117.896 0.300 1 186 23 23 ALA H H 6.408 0.030 1 187 23 23 ALA HA H 2.419 0.030 1 188 23 23 ALA HB H 0.080 0.030 1 189 23 23 ALA C C 178.501 0.300 1 190 23 23 ALA CA C 50.748 0.300 1 191 23 23 ALA CB C 19.247 0.300 1 192 23 23 ALA N N 118.930 0.300 1 193 24 24 LYS H H 6.737 0.030 1 194 24 24 LYS HA H 3.840 0.030 1 195 24 24 LYS HB2 H 1.685 0.030 2 196 24 24 LYS HB3 H 1.798 0.030 2 197 24 24 LYS HG2 H 1.242 0.030 2 198 24 24 LYS HG3 H 1.357 0.030 2 199 24 24 LYS HD2 H 1.621 0.030 1 200 24 24 LYS HD3 H 1.621 0.030 1 201 24 24 LYS HE2 H 2.975 0.030 1 202 24 24 LYS HE3 H 2.975 0.030 1 203 24 24 LYS C C 176.613 0.300 1 204 24 24 LYS CA C 59.438 0.300 1 205 24 24 LYS CB C 32.305 0.300 1 206 24 24 LYS CG C 23.483 0.300 1 207 24 24 LYS CD C 29.372 0.300 1 208 24 24 LYS CE C 42.160 0.300 1 209 24 24 LYS N N 118.994 0.300 1 210 25 25 ASP H H 8.194 0.030 1 211 25 25 ASP HA H 4.857 0.030 1 212 25 25 ASP HB2 H 2.439 0.030 2 213 25 25 ASP HB3 H 2.913 0.030 2 214 25 25 ASP C C 176.309 0.300 1 215 25 25 ASP CA C 54.271 0.300 1 216 25 25 ASP CB C 41.235 0.300 1 217 25 25 ASP N N 117.444 0.300 1 218 26 26 TRP H H 7.497 0.030 1 219 26 26 TRP HA H 5.143 0.030 1 220 26 26 TRP HB2 H 3.705 0.030 2 221 26 26 TRP HB3 H 3.002 0.030 2 222 26 26 TRP HD1 H 6.887 0.030 1 223 26 26 TRP HE1 H 9.826 0.030 1 224 26 26 TRP HE3 H 7.094 0.030 1 225 26 26 TRP HZ2 H 7.370 0.030 1 226 26 26 TRP HZ3 H 6.541 0.030 1 227 26 26 TRP HH2 H 7.207 0.030 1 228 26 26 TRP C C 174.926 0.300 1 229 26 26 TRP CA C 53.076 0.300 1 230 26 26 TRP CB C 28.113 0.300 1 231 26 26 TRP CD1 C 122.891 0.300 1 232 26 26 TRP CE3 C 120.651 0.300 1 233 26 26 TRP CZ2 C 114.411 0.300 1 234 26 26 TRP CZ3 C 120.635 0.300 1 235 26 26 TRP CH2 C 124.778 0.300 1 236 26 26 TRP N N 123.724 0.300 1 237 26 26 TRP NE1 N 126.183 0.300 1 238 27 27 PRO HA H 4.675 0.030 1 239 27 27 PRO HB2 H 2.445 0.030 2 240 27 27 PRO HB3 H 2.098 0.030 2 241 27 27 PRO HG2 H 1.983 0.030 2 242 27 27 PRO HG3 H 2.105 0.030 2 243 27 27 PRO HD2 H 3.931 0.030 1 244 27 27 PRO HD3 H 3.931 0.030 1 245 27 27 PRO C C 177.835 0.300 1 246 27 27 PRO CA C 62.321 0.300 1 247 27 27 PRO CB C 32.109 0.300 1 248 27 27 PRO CG C 27.599 0.300 1 249 27 27 PRO CD C 50.347 0.300 1 250 28 28 LYS H H 8.903 0.030 1 251 28 28 LYS HA H 4.253 0.030 1 252 28 28 LYS HB2 H 1.968 0.030 2 253 28 28 LYS HB3 H 2.153 0.030 2 254 28 28 LYS HG2 H 1.681 0.030 1 255 28 28 LYS HG3 H 1.681 0.030 1 256 28 28 LYS HD2 H 1.710 0.030 2 257 28 28 LYS HD3 H 1.782 0.030 2 258 28 28 LYS HE2 H 3.069 0.030 1 259 28 28 LYS HE3 H 3.069 0.030 1 260 28 28 LYS C C 176.663 0.300 1 261 28 28 LYS CA C 58.084 0.300 1 262 28 28 LYS CB C 32.257 0.300 1 263 28 28 LYS CG C 25.310 0.300 1 264 28 28 LYS CD C 28.288 0.300 1 265 28 28 LYS CE C 42.501 0.300 1 266 28 28 LYS N N 120.276 0.300 1 267 29 29 LYS H H 7.789 0.030 1 268 29 29 LYS HA H 5.669 0.030 1 269 29 29 LYS HB2 H 1.723 0.030 2 270 29 29 LYS HB3 H 1.849 0.030 2 271 29 29 LYS HG2 H 1.447 0.030 1 272 29 29 LYS HG3 H 1.447 0.030 1 273 29 29 LYS HD2 H 1.642 0.030 2 274 29 29 LYS HD3 H 1.689 0.030 2 275 29 29 LYS HE2 H 2.966 0.030 1 276 29 29 LYS HE3 H 2.966 0.030 1 277 29 29 LYS C C 175.582 0.300 1 278 29 29 LYS CA C 54.694 0.300 1 279 29 29 LYS CB C 37.007 0.300 1 280 29 29 LYS CG C 25.175 0.300 1 281 29 29 LYS CD C 29.610 0.300 1 282 29 29 LYS CE C 42.218 0.300 1 283 29 29 LYS N N 115.268 0.300 1 284 30 30 VAL H H 8.765 0.030 1 285 30 30 VAL HA H 4.424 0.030 1 286 30 30 VAL HB H 1.753 0.030 1 287 30 30 VAL HG1 H 0.521 0.030 1 288 30 30 VAL HG2 H 0.605 0.030 1 289 30 30 VAL C C 173.347 0.300 1 290 30 30 VAL CA C 60.546 0.300 1 291 30 30 VAL CB C 36.723 0.300 1 292 30 30 VAL CG1 C 20.850 0.300 2 293 30 30 VAL CG2 C 21.434 0.300 2 294 30 30 VAL N N 116.330 0.300 1 295 31 31 LYS H H 8.462 0.030 1 296 31 31 LYS HA H 4.750 0.030 1 297 31 31 LYS HB2 H 1.593 0.030 2 298 31 31 LYS HB3 H 1.899 0.030 2 299 31 31 LYS HG2 H 1.348 0.030 1 300 31 31 LYS HG3 H 1.348 0.030 1 301 31 31 LYS HD2 H 1.651 0.030 1 302 31 31 LYS HD3 H 1.651 0.030 1 303 31 31 LYS HE2 H 2.894 0.030 1 304 31 31 LYS HE3 H 2.894 0.030 1 305 31 31 LYS C C 174.579 0.300 1 306 31 31 LYS CA C 54.857 0.300 1 307 31 31 LYS CB C 32.488 0.300 1 308 31 31 LYS CG C 24.866 0.300 1 309 31 31 LYS CD C 28.818 0.300 1 310 31 31 LYS CE C 42.257 0.300 1 311 31 31 LYS N N 125.754 0.300 1 312 32 32 HIS H H 9.805 0.030 1 313 32 32 HIS HA H 4.569 0.030 1 314 32 32 HIS HB2 H 2.556 0.030 2 315 32 32 HIS HB3 H 2.809 0.030 2 316 32 32 HIS HD2 H 7.310 0.030 1 317 32 32 HIS HE1 H 7.741 0.030 1 318 32 32 HIS C C 176.868 0.300 1 319 32 32 HIS CA C 57.196 0.300 1 320 32 32 HIS CB C 36.035 0.300 1 321 32 32 HIS CD2 C 117.824 0.300 1 322 32 32 HIS CE1 C 138.278 0.300 1 323 32 32 HIS N N 130.153 0.300 1 324 33 33 VAL H H 7.945 0.030 1 325 33 33 VAL HA H 3.892 0.030 1 326 33 33 VAL HB H 2.091 0.030 1 327 33 33 VAL HG1 H 0.887 0.030 1 328 33 33 VAL HG2 H 0.895 0.030 1 329 33 33 VAL C C 176.990 0.300 1 330 33 33 VAL CA C 64.539 0.300 1 331 33 33 VAL CB C 31.777 0.300 1 332 33 33 VAL CG1 C 20.543 0.300 2 333 33 33 VAL CG2 C 20.282 0.300 2 334 33 33 VAL N N 126.939 0.300 1 335 34 34 LEU H H 10.862 0.030 1 336 34 34 LEU HA H 4.442 0.030 1 337 34 34 LEU HB2 H 1.889 0.030 2 338 34 34 LEU HB3 H 2.065 0.030 2 339 34 34 LEU HG H 2.083 0.030 1 340 34 34 LEU HD1 H 1.042 0.030 1 341 34 34 LEU HD2 H 1.098 0.030 1 342 34 34 LEU C C 176.990 0.300 1 343 34 34 LEU CA C 56.058 0.300 1 344 34 34 LEU CB C 42.284 0.300 1 345 34 34 LEU CG C 27.302 0.300 1 346 34 34 LEU CD1 C 25.596 0.300 2 347 34 34 LEU CD2 C 22.372 0.300 2 348 34 34 LEU N N 122.285 0.300 1 349 35 35 HIS H H 8.096 0.030 1 350 35 35 HIS HA H 4.531 0.030 1 351 35 35 HIS HB2 H 3.034 0.030 2 352 35 35 HIS HB3 H 1.352 0.030 2 353 35 35 HIS HD2 H 7.131 0.030 1 354 35 35 HIS HE1 H 8.186 0.030 1 355 35 35 HIS C C 173.034 0.300 1 356 35 35 HIS CA C 54.442 0.300 1 357 35 35 HIS CB C 28.799 0.300 1 358 35 35 HIS CD2 C 126.608 0.300 1 359 35 35 HIS CE1 C 141.487 0.300 1 360 35 35 HIS N N 119.630 0.300 1 361 36 36 GLU H H 8.399 0.030 1 362 36 36 GLU HA H 3.800 0.030 1 363 36 36 GLU HB2 H 1.809 0.030 1 364 36 36 GLU HB3 H 1.809 0.030 1 365 36 36 GLU HG2 H 2.136 0.030 2 366 36 36 GLU HG3 H 2.186 0.030 2 367 36 36 GLU C C 178.259 0.300 1 368 36 36 GLU CA C 58.930 0.300 1 369 36 36 GLU CB C 29.937 0.300 1 370 36 36 GLU CG C 36.405 0.300 1 371 36 36 GLU N N 123.474 0.300 1 372 37 37 GLU H H 8.924 0.030 1 373 37 37 GLU HA H 3.493 0.030 1 374 37 37 GLU HB2 H 0.844 0.030 2 375 37 37 GLU HB3 H 0.960 0.030 2 376 37 37 GLU HG2 H 1.709 0.030 1 377 37 37 GLU HG3 H 1.709 0.030 1 378 37 37 GLU C C 176.868 0.300 1 379 37 37 GLU CA C 59.981 0.300 1 380 37 37 GLU CB C 29.549 0.300 1 381 37 37 GLU CG C 36.234 0.300 1 382 37 37 GLU N N 116.252 0.300 1 383 38 38 HIS H H 6.416 0.030 1 384 38 38 HIS HA H 5.203 0.030 1 385 38 38 HIS HB2 H 3.614 0.030 2 386 38 38 HIS HB3 H 3.071 0.030 2 387 38 38 HIS HD2 H 7.194 0.030 1 388 38 38 HIS HE1 H 7.423 0.030 1 389 38 38 HIS C C 174.627 0.300 1 390 38 38 HIS CA C 54.519 0.300 1 391 38 38 HIS CB C 37.285 0.300 1 392 38 38 HIS CD2 C 120.061 0.300 1 393 38 38 HIS CE1 C 137.685 0.300 1 394 38 38 HIS N N 110.794 0.300 1 395 39 39 GLU H H 8.830 0.030 1 396 39 39 GLU HA H 4.221 0.030 1 397 39 39 GLU HB2 H 1.987 0.030 1 398 39 39 GLU HB3 H 1.987 0.030 1 399 39 39 GLU HG2 H 2.310 0.030 2 400 39 39 GLU HG3 H 2.193 0.030 2 401 39 39 GLU C C 175.007 0.300 1 402 39 39 GLU CA C 57.801 0.300 1 403 39 39 GLU CB C 30.993 0.300 1 404 39 39 GLU CG C 37.701 0.300 1 405 39 39 GLU N N 121.822 0.300 1 406 40 40 LEU H H 9.028 0.030 1 407 40 40 LEU HA H 4.619 0.030 1 408 40 40 LEU HB2 H 2.017 0.030 2 409 40 40 LEU HB3 H 1.289 0.030 2 410 40 40 LEU HG H 2.254 0.030 1 411 40 40 LEU HD1 H 0.724 0.030 1 412 40 40 LEU HD2 H 0.875 0.030 1 413 40 40 LEU C C 176.311 0.300 1 414 40 40 LEU CA C 53.317 0.300 1 415 40 40 LEU CB C 43.451 0.300 1 416 40 40 LEU CG C 26.380 0.300 1 417 40 40 LEU CD1 C 24.399 0.300 2 418 40 40 LEU CD2 C 26.865 0.300 2 419 40 40 LEU N N 121.474 0.300 1 420 41 41 GLU H H 8.580 0.030 1 421 41 41 GLU HA H 5.327 0.030 1 422 41 41 GLU HB2 H 2.044 0.030 2 423 41 41 GLU HB3 H 2.132 0.030 2 424 41 41 GLU HG2 H 2.452 0.030 2 425 41 41 GLU HG3 H 2.289 0.030 2 426 41 41 GLU C C 178.303 0.300 1 427 41 41 GLU CA C 54.626 0.300 1 428 41 41 GLU CB C 33.205 0.300 1 429 41 41 GLU CG C 36.549 0.300 1 430 41 41 GLU N N 120.269 0.300 1 431 42 42 LEU H H 9.254 0.030 1 432 42 42 LEU HA H 4.123 0.030 1 433 42 42 LEU HB2 H 1.879 0.030 2 434 42 42 LEU HB3 H 1.349 0.030 2 435 42 42 LEU HG H 1.430 0.030 1 436 42 42 LEU HD1 H 0.375 0.030 1 437 42 42 LEU HD2 H 0.547 0.030 1 438 42 42 LEU C C 176.479 0.300 1 439 42 42 LEU CA C 56.740 0.300 1 440 42 42 LEU CB C 40.855 0.300 1 441 42 42 LEU CG C 26.419 0.300 1 442 42 42 LEU CD1 C 21.992 0.300 2 443 42 42 LEU CD2 C 26.643 0.300 2 444 42 42 LEU N N 133.680 0.300 1 445 43 43 THR H H 9.825 0.030 1 446 43 43 THR HA H 4.695 0.030 1 447 43 43 THR HB H 3.587 0.030 1 448 43 43 THR HG2 H 0.970 0.030 1 449 43 43 THR C C 172.374 0.300 1 450 43 43 THR CA C 62.734 0.300 1 451 43 43 THR CB C 72.603 0.300 1 452 43 43 THR CG2 C 20.399 0.300 1 453 43 43 THR N N 127.338 0.300 1 454 44 44 ARG H H 8.701 0.030 1 455 44 44 ARG HA H 4.402 0.030 1 456 44 44 ARG HB2 H 1.371 0.030 2 457 44 44 ARG HB3 H 1.533 0.030 2 458 44 44 ARG HG2 H 0.904 0.030 2 459 44 44 ARG HG3 H 1.160 0.030 2 460 44 44 ARG HD2 H 1.962 0.030 2 461 44 44 ARG HD3 H 2.044 0.030 2 462 44 44 ARG HE H 8.047 0.030 1 463 44 44 ARG C C 174.884 0.300 1 464 44 44 ARG CA C 54.368 0.300 1 465 44 44 ARG CB C 28.276 0.300 1 466 44 44 ARG CG C 27.793 0.300 1 467 44 44 ARG CD C 40.019 0.300 1 468 44 44 ARG N N 128.589 0.300 1 469 44 44 ARG NE N 86.914 0.300 1 470 45 45 VAL H H 7.505 0.030 1 471 45 45 VAL HA H 3.996 0.030 1 472 45 45 VAL HB H 1.551 0.030 1 473 45 45 VAL HG1 H 0.344 0.030 1 474 45 45 VAL HG2 H 0.577 0.030 1 475 45 45 VAL C C 174.323 0.300 1 476 45 45 VAL CA C 60.629 0.300 1 477 45 45 VAL CB C 34.832 0.300 1 478 45 45 VAL CG1 C 20.502 0.300 2 479 45 45 VAL CG2 C 21.858 0.300 2 480 45 45 VAL N N 127.311 0.300 1 481 46 46 GLN H H 8.462 0.030 1 482 46 46 GLN HA H 3.899 0.030 1 483 46 46 GLN HB2 H 2.089 0.030 2 484 46 46 GLN HB3 H 2.117 0.030 2 485 46 46 GLN HG2 H 2.334 0.030 2 486 46 46 GLN HG3 H 2.410 0.030 2 487 46 46 GLN HE21 H 6.794 0.030 2 488 46 46 GLN HE22 H 7.546 0.030 2 489 46 46 GLN C C 176.728 0.300 1 490 46 46 GLN CA C 60.212 0.300 1 491 46 46 GLN CB C 28.642 0.300 1 492 46 46 GLN CG C 33.517 0.300 1 493 46 46 GLN N N 123.618 0.300 1 494 46 46 GLN NE2 N 112.039 0.300 1 495 47 47 VAL H H 7.579 0.030 1 496 47 47 VAL HA H 4.875 0.030 1 497 47 47 VAL HB H 1.944 0.030 1 498 47 47 VAL HG1 H 0.902 0.030 1 499 47 47 VAL HG2 H 0.837 0.030 1 500 47 47 VAL C C 172.651 0.300 1 501 47 47 VAL CA C 60.652 0.300 1 502 47 47 VAL CB C 34.826 0.300 1 503 47 47 VAL CG1 C 21.319 0.300 2 504 47 47 VAL CG2 C 20.111 0.300 2 505 47 47 VAL N N 115.359 0.300 1 506 48 48 TYR H H 8.115 0.030 1 507 48 48 TYR HA H 4.764 0.030 1 508 48 48 TYR HB2 H 2.762 0.030 2 509 48 48 TYR HB3 H 2.628 0.030 2 510 48 48 TYR HD1 H 6.141 0.030 3 511 48 48 TYR HD2 H 6.182 0.030 3 512 48 48 TYR HE1 H 5.712 0.030 3 513 48 48 TYR HE2 H 6.015 0.030 3 514 48 48 TYR C C 173.205 0.300 1 515 48 48 TYR CA C 56.249 0.300 1 516 48 48 TYR CB C 39.091 0.300 1 517 48 48 TYR CD1 C 133.132 0.300 3 518 48 48 TYR CD2 C 135.255 0.300 3 519 48 48 TYR CE1 C 116.840 0.300 3 520 48 48 TYR CE2 C 118.004 0.300 3 521 48 48 TYR N N 122.352 0.300 1 522 49 49 THR H H 8.911 0.030 1 523 49 49 THR HA H 4.163 0.030 1 524 49 49 THR HB H 3.722 0.030 1 525 49 49 THR HG2 H 0.867 0.030 1 526 49 49 THR C C 173.346 0.300 1 527 49 49 THR CA C 61.933 0.300 1 528 49 49 THR CB C 69.664 0.300 1 529 49 49 THR CG2 C 21.519 0.300 1 530 49 49 THR N N 115.429 0.300 1 531 50 50 CYS H H 8.251 0.030 1 532 50 50 CYS HA H 3.989 0.030 1 533 50 50 CYS HB2 H 3.272 0.030 2 534 50 50 CYS HB3 H 1.568 0.030 2 535 50 50 CYS C C 176.588 0.300 1 536 50 50 CYS CA C 59.016 0.300 1 537 50 50 CYS CB C 31.441 0.300 1 538 50 50 CYS N N 129.554 0.300 1 539 51 51 ASP H H 9.365 0.030 1 540 51 51 ASP HA H 4.390 0.030 1 541 51 51 ASP HB2 H 1.334 0.030 2 542 51 51 ASP HB3 H 2.359 0.030 2 543 51 51 ASP C C 175.528 0.300 1 544 51 51 ASP CA C 57.333 0.300 1 545 51 51 ASP CB C 42.599 0.300 1 546 51 51 ASP N N 128.526 0.300 1 547 52 52 LYS H H 8.869 0.030 1 548 52 52 LYS HA H 4.541 0.030 1 549 52 52 LYS HB2 H 1.607 0.030 2 550 52 52 LYS HB3 H 1.935 0.030 2 551 52 52 LYS HG2 H 1.373 0.030 2 552 52 52 LYS HG3 H 1.449 0.030 2 553 52 52 LYS HD2 H 1.757 0.030 2 554 52 52 LYS HD3 H 1.850 0.030 2 555 52 52 LYS HE2 H 3.126 0.030 2 556 52 52 LYS HE3 H 3.156 0.030 2 557 52 52 LYS C C 176.306 0.300 1 558 52 52 LYS CA C 58.603 0.300 1 559 52 52 LYS CB C 34.454 0.300 1 560 52 52 LYS CG C 25.731 0.300 1 561 52 52 LYS CD C 29.558 0.300 1 562 52 52 LYS CE C 42.468 0.300 1 563 52 52 LYS N N 120.486 0.300 1 564 53 53 CYS H H 7.943 0.030 1 565 53 53 CYS HA H 4.792 0.030 1 566 53 53 CYS HB2 H 2.899 0.030 2 567 53 53 CYS HB3 H 3.373 0.030 2 568 53 53 CYS C C 175.308 0.300 1 569 53 53 CYS CA C 59.170 0.300 1 570 53 53 CYS CB C 31.099 0.300 1 571 53 53 CYS N N 116.421 0.300 1 572 54 54 GLU H H 7.901 0.030 1 573 54 54 GLU HA H 4.006 0.030 1 574 54 54 GLU HB2 H 2.278 0.030 1 575 54 54 GLU HB3 H 2.278 0.030 1 576 54 54 GLU HG2 H 2.097 0.030 1 577 54 54 GLU HG3 H 2.097 0.030 1 578 54 54 GLU C C 174.908 0.300 1 579 54 54 GLU CA C 58.423 0.300 1 580 54 54 GLU CB C 26.975 0.300 1 581 54 54 GLU CG C 36.983 0.300 1 582 54 54 GLU N N 116.476 0.300 1 583 55 55 GLU H H 8.019 0.030 1 584 55 55 GLU HA H 4.764 0.030 1 585 55 55 GLU HB2 H 2.264 0.030 1 586 55 55 GLU HB3 H 2.264 0.030 1 587 55 55 GLU HG2 H 2.314 0.030 2 588 55 55 GLU HG3 H 2.485 0.030 2 589 55 55 GLU C C 175.834 0.300 1 590 55 55 GLU CA C 54.776 0.300 1 591 55 55 GLU CB C 32.344 0.300 1 592 55 55 GLU CG C 36.570 0.300 1 593 55 55 GLU N N 118.448 0.300 1 594 56 56 GLU H H 8.636 0.030 1 595 56 56 GLU HA H 4.571 0.030 1 596 56 56 GLU HB2 H 1.870 0.030 2 597 56 56 GLU HB3 H 2.003 0.030 2 598 56 56 GLU HG2 H 2.002 0.030 2 599 56 56 GLU HG3 H 2.193 0.030 2 600 56 56 GLU C C 177.765 0.300 1 601 56 56 GLU CA C 56.856 0.300 1 602 56 56 GLU CB C 31.369 0.300 1 603 56 56 GLU CG C 37.973 0.300 1 604 56 56 GLU N N 121.716 0.300 1 605 57 57 GLY H H 8.610 0.030 1 606 57 57 GLY HA2 H 4.676 0.030 2 607 57 57 GLY HA3 H 2.786 0.030 2 608 57 57 GLY C C 170.562 0.300 1 609 57 57 GLY CA C 43.746 0.300 1 610 57 57 GLY N N 114.683 0.300 1 611 58 58 THR H H 7.775 0.030 1 612 58 58 THR HA H 4.890 0.030 1 613 58 58 THR HB H 4.248 0.030 1 614 58 58 THR HG2 H 1.181 0.030 1 615 58 58 THR C C 175.395 0.300 1 616 58 58 THR CA C 59.171 0.300 1 617 58 58 THR CB C 74.193 0.300 1 618 58 58 THR CG2 C 22.506 0.300 1 619 58 58 THR N N 106.057 0.300 1 620 59 59 ILE H H 7.540 0.030 1 621 59 59 ILE HA H 2.962 0.030 1 622 59 59 ILE HB H 2.480 0.030 1 623 59 59 ILE HG12 H 1.074 0.030 2 624 59 59 ILE HG13 H 1.196 0.030 2 625 59 59 ILE HG2 H -0.247 0.030 1 626 59 59 ILE HD1 H 0.566 0.030 1 627 59 59 ILE C C 176.834 0.300 1 628 59 59 ILE CA C 66.946 0.300 1 629 59 59 ILE CB C 34.637 0.300 1 630 59 59 ILE CG1 C 26.767 0.300 1 631 59 59 ILE CG2 C 17.158 0.300 1 632 59 59 ILE CD1 C 10.497 0.300 1 633 59 59 ILE N N 116.738 0.300 1 634 60 60 TRP H H 9.103 0.030 1 635 60 60 TRP HA H 5.674 0.030 1 636 60 60 TRP HB2 H 3.220 0.030 2 637 60 60 TRP HB3 H 3.275 0.030 2 638 60 60 TRP HD1 H 7.180 0.030 1 639 60 60 TRP HE1 H 9.617 0.030 1 640 60 60 TRP HE3 H 7.328 0.030 1 641 60 60 TRP HZ2 H 7.330 0.030 1 642 60 60 TRP HZ3 H 6.872 0.030 1 643 60 60 TRP HH2 H 7.201 0.030 1 644 60 60 TRP C C 176.309 0.300 1 645 60 60 TRP CA C 55.240 0.300 1 646 60 60 TRP CB C 35.270 0.300 1 647 60 60 TRP CD1 C 126.919 0.300 1 648 60 60 TRP CE3 C 120.876 0.300 1 649 60 60 TRP CZ2 C 114.359 0.300 1 650 60 60 TRP CZ3 C 122.118 0.300 1 651 60 60 TRP CH2 C 124.837 0.300 1 652 60 60 TRP N N 121.134 0.300 1 653 60 60 TRP NE1 N 126.213 0.300 1 654 61 61 SER H H 9.203 0.030 1 655 61 61 SER HA H 4.572 0.030 1 656 61 61 SER HB2 H 2.564 0.030 2 657 61 61 SER HB3 H 2.775 0.030 2 658 61 61 SER C C 174.370 0.300 1 659 61 61 SER CA C 55.550 0.300 1 660 61 61 SER CB C 66.404 0.300 1 661 61 61 SER N N 119.861 0.300 1 662 62 62 TYR H H 8.768 0.030 1 663 62 62 TYR HA H 4.306 0.030 1 664 62 62 TYR HB2 H 2.411 0.030 2 665 62 62 TYR HB3 H 2.632 0.030 2 666 62 62 TYR HD1 H 6.544 0.030 1 667 62 62 TYR HD2 H 6.544 0.030 1 668 62 62 TYR HE1 H 6.310 0.030 1 669 62 62 TYR HE2 H 6.310 0.030 1 670 62 62 TYR C C 173.970 0.300 1 671 62 62 TYR CA C 61.264 0.300 1 672 62 62 TYR CB C 38.156 0.300 1 673 62 62 TYR CD1 C 131.798 0.300 1 674 62 62 TYR CD2 C 131.798 0.300 1 675 62 62 TYR CE1 C 117.742 0.300 1 676 62 62 TYR CE2 C 117.742 0.300 1 677 62 62 TYR N N 122.324 0.300 1 678 63 63 HIS H H 8.328 0.030 1 679 63 63 HIS HA H 5.679 0.030 1 680 63 63 HIS HB2 H 3.250 0.030 2 681 63 63 HIS HB3 H 3.009 0.030 2 682 63 63 HIS HD2 H 7.313 0.030 1 683 63 63 HIS HE1 H 8.904 0.030 1 684 63 63 HIS C C 174.773 0.300 1 685 63 63 HIS CA C 54.953 0.300 1 686 63 63 HIS CB C 32.535 0.300 1 687 63 63 HIS CD2 C 120.628 0.300 1 688 63 63 HIS CE1 C 137.720 0.300 1 689 63 63 HIS N N 125.244 0.300 1 690 64 64 CYS H H 8.713 0.030 1 691 64 64 CYS HA H 4.750 0.030 1 692 64 64 CYS HB2 H 2.544 0.030 2 693 64 64 CYS HB3 H 2.684 0.030 2 694 64 64 CYS C C 176.028 0.300 1 695 64 64 CYS CA C 57.938 0.300 1 696 64 64 CYS CB C 30.560 0.300 1 697 64 64 CYS N N 127.535 0.300 1 698 65 65 ASP H H 9.014 0.030 1 699 65 65 ASP HA H 4.432 0.030 1 700 65 65 ASP HB2 H 2.727 0.030 2 701 65 65 ASP HB3 H 2.812 0.030 2 702 65 65 ASP C C 177.404 0.300 1 703 65 65 ASP CA C 56.645 0.300 1 704 65 65 ASP CB C 42.282 0.300 1 705 65 65 ASP N N 128.782 0.300 1 706 66 66 GLU H H 8.241 0.030 1 707 66 66 GLU HA H 4.116 0.030 1 708 66 66 GLU HB2 H 1.813 0.030 1 709 66 66 GLU HB3 H 1.813 0.030 1 710 66 66 GLU HG2 H 2.145 0.030 1 711 66 66 GLU HG3 H 2.145 0.030 1 712 66 66 GLU C C 178.670 0.300 1 713 66 66 GLU CA C 59.048 0.300 1 714 66 66 GLU CB C 30.209 0.300 1 715 66 66 GLU CG C 36.218 0.300 1 716 66 66 GLU N N 120.545 0.300 1 717 67 67 CYS H H 7.702 0.030 1 718 67 67 CYS HA H 4.359 0.030 1 719 67 67 CYS HB2 H 3.432 0.030 2 720 67 67 CYS HB3 H 2.340 0.030 2 721 67 67 CYS C C 175.053 0.300 1 722 67 67 CYS CA C 59.079 0.300 1 723 67 67 CYS CB C 31.681 0.300 1 724 67 67 CYS N N 117.143 0.300 1 725 68 68 ASP H H 7.798 0.030 1 726 68 68 ASP HA H 4.126 0.030 1 727 68 68 ASP HB2 H 3.290 0.030 2 728 68 68 ASP HB3 H 2.437 0.030 2 729 68 68 ASP C C 172.916 0.300 1 730 68 68 ASP CA C 55.440 0.300 1 731 68 68 ASP CB C 39.612 0.300 1 732 68 68 ASP N N 121.131 0.300 1 733 69 69 PHE H H 7.122 0.030 1 734 69 69 PHE HA H 4.741 0.030 1 735 69 69 PHE HB2 H 2.126 0.030 2 736 69 69 PHE HB3 H 2.260 0.030 2 737 69 69 PHE HD1 H 6.908 0.030 1 738 69 69 PHE HD2 H 6.908 0.030 1 739 69 69 PHE HE1 H 7.115 0.030 1 740 69 69 PHE HE2 H 7.115 0.030 1 741 69 69 PHE HZ H 6.927 0.030 1 742 69 69 PHE C C 173.932 0.300 1 743 69 69 PHE CA C 55.852 0.300 1 744 69 69 PHE CB C 43.185 0.300 1 745 69 69 PHE CD1 C 131.741 0.300 1 746 69 69 PHE CD2 C 131.741 0.300 1 747 69 69 PHE CE1 C 131.086 0.300 1 748 69 69 PHE CE2 C 131.086 0.300 1 749 69 69 PHE CZ C 129.219 0.300 1 750 69 69 PHE N N 119.717 0.300 1 751 70 70 ASP H H 8.995 0.030 1 752 70 70 ASP HA H 5.371 0.030 1 753 70 70 ASP HB2 H 1.725 0.030 2 754 70 70 ASP HB3 H 2.005 0.030 2 755 70 70 ASP C C 173.507 0.300 1 756 70 70 ASP CA C 54.100 0.300 1 757 70 70 ASP CB C 47.877 0.300 1 758 70 70 ASP N N 125.847 0.300 1 759 71 71 LEU H H 8.544 0.030 1 760 71 71 LEU HA H 5.729 0.030 1 761 71 71 LEU HB2 H 1.345 0.030 2 762 71 71 LEU HB3 H 1.562 0.030 2 763 71 71 LEU HG H 1.513 0.030 1 764 71 71 LEU HD1 H 0.173 0.030 1 765 71 71 LEU HD2 H 0.787 0.030 1 766 71 71 LEU C C 177.697 0.300 1 767 71 71 LEU CA C 52.859 0.300 1 768 71 71 LEU CB C 47.075 0.300 1 769 71 71 LEU CG C 26.291 0.300 1 770 71 71 LEU CD1 C 25.720 0.300 2 771 71 71 LEU CD2 C 26.954 0.300 2 772 71 71 LEU N N 117.461 0.300 1 773 72 72 HIS H H 8.659 0.030 1 774 72 72 HIS HA H 5.333 0.030 1 775 72 72 HIS HB2 H 3.732 0.030 2 776 72 72 HIS HB3 H 3.334 0.030 2 777 72 72 HIS HD2 H 7.774 0.030 1 778 72 72 HIS HE1 H 7.358 0.030 1 779 72 72 HIS C C 177.798 0.300 1 780 72 72 HIS CA C 57.365 0.300 1 781 72 72 HIS CB C 33.302 0.300 1 782 72 72 HIS CD2 C 119.684 0.300 1 783 72 72 HIS CE1 C 139.103 0.300 1 784 72 72 HIS N N 119.553 0.300 1 785 73 73 ALA H H 9.344 0.030 1 786 73 73 ALA HA H 3.902 0.030 1 787 73 73 ALA HB H 0.468 0.030 1 788 73 73 ALA C C 179.706 0.300 1 789 73 73 ALA CA C 56.742 0.300 1 790 73 73 ALA CB C 16.400 0.300 1 791 73 73 ALA N N 126.438 0.300 1 792 74 74 LYS H H 8.469 0.030 1 793 74 74 LYS HA H 4.033 0.030 1 794 74 74 LYS HB2 H 1.830 0.030 2 795 74 74 LYS HB3 H 1.874 0.030 2 796 74 74 LYS HG2 H 1.355 0.030 2 797 74 74 LYS HG3 H 1.659 0.030 2 798 74 74 LYS HD2 H 1.622 0.030 1 799 74 74 LYS HD3 H 1.622 0.030 1 800 74 74 LYS HE2 H 2.810 0.030 2 801 74 74 LYS HE3 H 2.607 0.030 2 802 74 74 LYS C C 177.941 0.300 1 803 74 74 LYS CA C 58.990 0.300 1 804 74 74 LYS CB C 31.597 0.300 1 805 74 74 LYS CG C 25.220 0.300 1 806 74 74 LYS CD C 29.579 0.300 1 807 74 74 LYS CE C 42.103 0.300 1 808 74 74 LYS N N 112.704 0.300 1 809 75 75 CYS H H 6.758 0.030 1 810 75 75 CYS HA H 4.227 0.030 1 811 75 75 CYS HB2 H 2.944 0.030 2 812 75 75 CYS HB3 H 3.038 0.030 2 813 75 75 CYS C C 175.529 0.300 1 814 75 75 CYS CA C 62.342 0.300 1 815 75 75 CYS CB C 30.700 0.300 1 816 75 75 CYS N N 118.630 0.300 1 817 76 76 ALA H H 8.180 0.030 1 818 76 76 ALA HA H 4.064 0.030 1 819 76 76 ALA HB H 0.950 0.030 1 820 76 76 ALA C C 177.870 0.300 1 821 76 76 ALA CA C 53.004 0.300 1 822 76 76 ALA CB C 20.777 0.300 1 823 76 76 ALA N N 120.376 0.300 1 824 77 77 LEU H H 7.772 0.030 1 825 77 77 LEU HA H 4.259 0.030 1 826 77 77 LEU HB2 H 1.393 0.030 2 827 77 77 LEU HB3 H 1.565 0.030 2 828 77 77 LEU HG H 1.504 0.030 1 829 77 77 LEU HD1 H 0.474 0.030 1 830 77 77 LEU HD2 H 0.520 0.030 1 831 77 77 LEU C C 177.074 0.300 1 832 77 77 LEU CA C 54.447 0.300 1 833 77 77 LEU CB C 41.965 0.300 1 834 77 77 LEU CG C 26.552 0.300 1 835 77 77 LEU CD1 C 24.619 0.300 2 836 77 77 LEU CD2 C 21.471 0.300 2 837 77 77 LEU N N 113.870 0.300 1 838 78 78 ASN H H 7.702 0.030 1 839 78 78 ASN HA H 4.706 0.030 1 840 78 78 ASN HB2 H 2.861 0.030 1 841 78 78 ASN HB3 H 2.861 0.030 1 842 78 78 ASN HD21 H 6.875 0.030 2 843 78 78 ASN HD22 H 7.633 0.030 2 844 78 78 ASN C C 175.038 0.300 1 845 78 78 ASN CA C 53.362 0.300 1 846 78 78 ASN CB C 39.078 0.300 1 847 78 78 ASN N N 117.219 0.300 1 848 78 78 ASN ND2 N 113.080 0.300 1 849 79 79 GLU H H 8.457 0.030 1 850 79 79 GLU HA H 4.332 0.030 1 851 79 79 GLU HB2 H 1.908 0.030 2 852 79 79 GLU HB3 H 2.090 0.030 2 853 79 79 GLU HG2 H 2.206 0.030 1 854 79 79 GLU HG3 H 2.206 0.030 1 855 79 79 GLU C C 176.152 0.300 1 856 79 79 GLU CA C 56.597 0.300 1 857 79 79 GLU CB C 30.726 0.300 1 858 79 79 GLU CG C 36.406 0.300 1 859 79 79 GLU N N 121.026 0.300 1 860 80 80 ASP H H 8.542 0.030 1 861 80 80 ASP HA H 4.652 0.030 1 862 80 80 ASP HB2 H 2.640 0.030 2 863 80 80 ASP HB3 H 2.738 0.030 2 864 80 80 ASP C C 176.538 0.300 1 865 80 80 ASP CA C 54.492 0.300 1 866 80 80 ASP CB C 41.187 0.300 1 867 80 80 ASP N N 121.601 0.300 1 868 81 81 THR H H 8.135 0.030 1 869 81 81 THR HA H 4.340 0.030 1 870 81 81 THR HB H 4.293 0.030 1 871 81 81 THR HG2 H 1.212 0.030 1 872 81 81 THR C C 174.703 0.300 1 873 81 81 THR CA C 62.081 0.300 1 874 81 81 THR CB C 69.641 0.300 1 875 81 81 THR CG2 C 21.683 0.300 1 876 81 81 THR N N 114.710 0.300 1 877 82 82 LYS H H 8.354 0.030 1 878 82 82 LYS HA H 4.352 0.030 1 879 82 82 LYS HB2 H 1.823 0.030 2 880 82 82 LYS HB3 H 1.878 0.030 2 881 82 82 LYS HG2 H 1.449 0.030 1 882 82 82 LYS HG3 H 1.449 0.030 1 883 82 82 LYS HD2 H 1.700 0.030 1 884 82 82 LYS HD3 H 1.700 0.030 1 885 82 82 LYS HE2 H 2.995 0.030 1 886 82 82 LYS HE3 H 2.995 0.030 1 887 82 82 LYS C C 176.637 0.300 1 888 82 82 LYS CA C 56.406 0.300 1 889 82 82 LYS CB C 32.944 0.300 1 890 82 82 LYS CG C 24.726 0.300 1 891 82 82 LYS CD C 29.164 0.300 1 892 82 82 LYS CE C 42.163 0.300 1 893 82 82 LYS N N 123.543 0.300 1 894 83 83 GLU H H 8.470 0.030 1 895 83 83 GLU HA H 4.353 0.030 1 896 83 83 GLU HB2 H 2.100 0.030 2 897 83 83 GLU HB3 H 1.974 0.030 2 898 83 83 GLU HG2 H 2.280 0.030 1 899 83 83 GLU HG3 H 2.280 0.030 1 900 83 83 GLU C C 176.598 0.300 1 901 83 83 GLU CA C 58.098 0.300 1 902 83 83 GLU CB C 30.346 0.300 1 903 83 83 GLU CG C 35.849 0.300 1 904 83 83 GLU N N 121.957 0.300 1 stop_ save_