data_10247 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structures of the LIM domain of human NEDD9 interacting protein with calponin homology and LIM domains ; _BMRB_accession_number 10247 _BMRB_flat_file_name bmr10247.str _Entry_type new _Submission_date 2008-10-24 _Accession_date 2008-10-28 _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 Sato M. . . 2 Tomizawa T. . . 3 Saito K. . . 4 Koshiba S. . . 5 Inoue M. . . 6 Kigawa T. . . 7 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" 405 "13C chemical shifts" 312 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-11-03 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structures of the LIM domain of human NEDD9 interacting protein with calponin homology and LIM domains ; _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 Sato M. . . 2 Tomizawa T. . . 3 Saito K. . . 4 Koshiba S. . . 5 Inoue M. . . 6 Kigawa T. . . 7 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 'NEDD9 interacting protein with calponin homology and LIM domains' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'LIM domain' $entity_1 'ZINC ION No.1' $ZN 'ZINC ION No.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 'LIM domain' _Molecular_mass . _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; GSSGSSGQHQEAGAGDLCAL CGEHLYVLERLCVNGHFFHR SCFRCHTCEATLWPGGYEQH PGDGHFYCLQHLPQTDSGPS SG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 GLN 9 HIS 10 GLN 11 GLU 12 ALA 13 GLY 14 ALA 15 GLY 16 ASP 17 LEU 18 CYS 19 ALA 20 LEU 21 CYS 22 GLY 23 GLU 24 HIS 25 LEU 26 TYR 27 VAL 28 LEU 29 GLU 30 ARG 31 LEU 32 CYS 33 VAL 34 ASN 35 GLY 36 HIS 37 PHE 38 PHE 39 HIS 40 ARG 41 SER 42 CYS 43 PHE 44 ARG 45 CYS 46 HIS 47 THR 48 CYS 49 GLU 50 ALA 51 THR 52 LEU 53 TRP 54 PRO 55 GLY 56 GLY 57 TYR 58 GLU 59 GLN 60 HIS 61 PRO 62 GLY 63 ASP 64 GLY 65 HIS 66 PHE 67 TYR 68 CYS 69 LEU 70 GLN 71 HIS 72 LEU 73 PRO 74 GLN 75 THR 76 ASP 77 SER 78 GLY 79 PRO 80 SER 81 SER 82 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 2CO8 "Solution Structures Of The Lim Domain Of Human Nedd9 Interacting Protein With Calponin Homology And Lim Domains" 100.00 82 100.00 100.00 3.08e-51 DBJ BAB13949 "unnamed protein product [Homo sapiens]" 84.15 1067 100.00 100.00 3.99e-42 DBJ BAB15124 "unnamed protein product [Homo sapiens]" 84.15 1067 100.00 100.00 4.81e-42 DBJ BAB86289 "CasL interacting molecule MICAL [Homo sapiens]" 84.15 1067 100.00 100.00 3.80e-42 DBJ BAD18727 "FLJ00407 protein [Homo sapiens]" 85.37 591 98.57 98.57 1.65e-43 DBJ BAH12301 "unnamed protein product [Homo sapiens]" 84.15 1086 100.00 100.00 4.93e-42 EMBL CAB59266 "hypothetical protein [Homo sapiens]" 85.37 646 98.57 98.57 1.79e-43 GB AAH09972 "MICAL1 protein [Homo sapiens]" 84.15 981 100.00 100.00 3.54e-42 GB AAH42144 "Microtubule associated monoxygenase, calponin and LIM domain containing 1 [Homo sapiens]" 84.15 1067 100.00 100.00 3.95e-42 GB AAH52983 "Microtubule associated monoxygenase, calponin and LIM domain containing 1 [Homo sapiens]" 84.15 1067 100.00 100.00 4.32e-42 GB AIC63549 "MICAL1, partial [synthetic construct]" 84.15 981 100.00 100.00 3.54e-42 GB EAW48340 "microtubule associated monoxygenase, calponin and LIM domain containing 1, isoform CRA_b [Homo sapiens]" 85.37 454 98.57 98.57 3.14e-44 REF NP_001152763 "protein-methionine sulfoxide oxidase MICAL1 isoform 2 [Homo sapiens]" 84.15 981 100.00 100.00 3.57e-42 REF NP_001273542 "protein-methionine sulfoxide oxidase MICAL1 isoform 3 [Homo sapiens]" 84.15 1086 100.00 100.00 5.08e-42 REF NP_073602 "protein-methionine sulfoxide oxidase MICAL1 isoform 1 [Homo sapiens]" 84.15 1067 100.00 100.00 3.95e-42 REF XP_001090339 "PREDICTED: NEDD9-interacting protein with calponin homology and LIM domains isoform 3 [Macaca mulatta]" 84.15 1066 97.10 98.55 1.97e-40 REF XP_001153132 "PREDICTED: protein-methionine sulfoxide oxidase MICAL1 isoform X1 [Pan troglodytes]" 84.15 1086 98.55 98.55 3.19e-41 SP Q8TDZ2 "RecName: Full=Protein-methionine sulfoxide oxidase MICAL1; AltName: Full=Molecule interacting with CasL protein 1; Short=MICAL-" 84.15 1067 100.00 100.00 3.95e-42 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 . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Dec 20 05:48:03 2006 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN N 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single coordination 'LIM domain' 18 CYS SG 'ZINC ION No.1' . . ZN single coordination 'LIM domain' 21 CYS SG 'ZINC ION No.1' . . ZN single coordination 'LIM domain' 39 HIS ND1 'ZINC ION No.1' . . ZN single coordination 'LIM domain' 42 CYS SG 'ZINC ION No.1' . . ZN single coordination 'LIM domain' 45 CYS SG 'ZINC ION No.2' . . ZN single coordination 'LIM domain' 48 CYS SG 'ZINC ION No.2' . . ZN single coordination 'LIM domain' 68 CYS SG 'ZINC ION No.2' . . ZN single coordination 'LIM domain' 71 HIS ND1 'ZINC ION No.2' . . ZN stop_ loop_ _Deleted_atom_mol_system_component_name _Deleted_atom_residue_seq_code _Deleted_atom_residue_label _Deleted_atom_name 'LIM domain' 18 CYS HG 'LIM domain' 21 CYS HG 'LIM domain' 39 HIS HD1 'LIM domain' 42 CYS HG 'LIM domain' 45 CYS HG 'LIM domain' 48 CYS HG 'LIM domain' 68 CYS HG 'LIM domain' 71 HIS HD1 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 human 9606 Eukaryota Metazoa Homo sapiens 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 P040614-06 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 mM '[U-13C; U-15N]' 'd-Tris HCl' 20 mM . NaCl 100 mM . d-DTT 1 mM . NaN3 0.02 % . ZnCl2 0.01 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 20031121 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 0.9295 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 'Guentert, P.' . . stop_ loop_ _Task 'structure solution' refinement 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 H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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 'LIM 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 9 9 HIS HA H 4.627 0.030 1 2 9 9 HIS HB2 H 3.140 0.030 2 3 9 9 HIS HB3 H 3.080 0.030 2 4 9 9 HIS HD2 H 7.023 0.030 1 5 9 9 HIS C C 175.239 0.300 1 6 9 9 HIS CA C 56.347 0.300 1 7 9 9 HIS CB C 30.681 0.300 1 8 9 9 HIS CD2 C 119.908 0.300 1 9 10 10 GLN H H 8.313 0.030 1 10 10 10 GLN HA H 4.323 0.030 1 11 10 10 GLN HB2 H 2.063 0.030 2 12 10 10 GLN HB3 H 1.939 0.030 2 13 10 10 GLN HE21 H 7.505 0.030 2 14 10 10 GLN HE22 H 6.833 0.030 2 15 10 10 GLN HG2 H 2.300 0.030 1 16 10 10 GLN HG3 H 2.300 0.030 1 17 10 10 GLN C C 175.703 0.300 1 18 10 10 GLN CA C 55.875 0.300 1 19 10 10 GLN CB C 29.726 0.300 1 20 10 10 GLN CG C 33.773 0.300 1 21 10 10 GLN N N 122.031 0.300 1 22 10 10 GLN NE2 N 112.337 0.300 1 23 11 11 GLU H H 8.546 0.030 1 24 11 11 GLU HA H 4.275 0.030 1 25 11 11 GLU HB2 H 2.069 0.030 2 26 11 11 GLU HB3 H 1.941 0.030 2 27 11 11 GLU HG2 H 2.290 0.030 1 28 11 11 GLU HG3 H 2.290 0.030 1 29 11 11 GLU C C 176.303 0.300 1 30 11 11 GLU CA C 56.472 0.300 1 31 11 11 GLU CB C 30.303 0.300 1 32 11 11 GLU CG C 36.218 0.300 1 33 11 11 GLU N N 122.648 0.300 1 34 12 12 ALA H H 8.403 0.030 1 35 12 12 ALA HA H 4.288 0.030 1 36 12 12 ALA HB H 1.367 0.030 1 37 12 12 ALA C C 178.231 0.300 1 38 12 12 ALA CA C 52.759 0.300 1 39 12 12 ALA CB C 19.237 0.300 1 40 12 12 ALA N N 125.516 0.300 1 41 13 13 GLY H H 8.490 0.030 1 42 13 13 GLY HA2 H 3.994 0.030 2 43 13 13 GLY HA3 H 3.890 0.030 2 44 13 13 GLY C C 174.176 0.300 1 45 13 13 GLY CA C 45.094 0.300 1 46 13 13 GLY N N 108.839 0.300 1 47 14 14 ALA H H 8.172 0.030 1 48 14 14 ALA HA H 4.246 0.030 1 49 14 14 ALA HB H 1.367 0.030 1 50 14 14 ALA C C 178.304 0.300 1 51 14 14 ALA CA C 52.988 0.300 1 52 14 14 ALA CB C 19.228 0.300 1 53 14 14 ALA N N 123.459 0.300 1 54 15 15 GLY H H 8.329 0.030 1 55 15 15 GLY HA2 H 3.578 0.030 1 56 15 15 GLY HA3 H 3.578 0.030 1 57 15 15 GLY C C 173.577 0.300 1 58 15 15 GLY CA C 45.128 0.300 1 59 15 15 GLY N N 107.276 0.300 1 60 16 16 ASP H H 7.898 0.030 1 61 16 16 ASP HA H 4.547 0.030 1 62 16 16 ASP HB2 H 2.462 0.030 1 63 16 16 ASP HB3 H 2.462 0.030 1 64 16 16 ASP C C 174.898 0.300 1 65 16 16 ASP CA C 54.344 0.300 1 66 16 16 ASP CB C 41.534 0.300 1 67 16 16 ASP N N 118.642 0.300 1 68 17 17 LEU H H 7.822 0.030 1 69 17 17 LEU HA H 4.446 0.030 1 70 17 17 LEU HB2 H 1.452 0.030 2 71 17 17 LEU HB3 H 0.967 0.030 2 72 17 17 LEU HD1 H 0.746 0.030 1 73 17 17 LEU HD2 H 0.445 0.030 1 74 17 17 LEU HG H 1.406 0.030 1 75 17 17 LEU C C 175.902 0.300 1 76 17 17 LEU CA C 53.128 0.300 1 77 17 17 LEU CB C 44.656 0.300 1 78 17 17 LEU CD1 C 25.017 0.300 2 79 17 17 LEU CD2 C 22.331 0.300 2 80 17 17 LEU CG C 26.458 0.300 1 81 17 17 LEU N N 119.654 0.300 1 82 18 18 CYS H H 8.080 0.030 1 83 18 18 CYS HA H 4.248 0.030 1 84 18 18 CYS HB2 H 3.445 0.030 2 85 18 18 CYS HB3 H 2.177 0.030 2 86 18 18 CYS C C 177.466 0.300 1 87 18 18 CYS CA C 58.398 0.300 1 88 18 18 CYS CB C 31.990 0.300 1 89 18 18 CYS N N 123.013 0.300 1 90 19 19 ALA H H 9.211 0.030 1 91 19 19 ALA HA H 4.172 0.030 1 92 19 19 ALA HB H 1.270 0.030 1 93 19 19 ALA C C 177.724 0.300 1 94 19 19 ALA CA C 54.327 0.300 1 95 19 19 ALA CB C 18.662 0.300 1 96 19 19 ALA N N 132.258 0.300 1 97 20 20 LEU H H 8.911 0.030 1 98 20 20 LEU HA H 4.736 0.030 1 99 20 20 LEU HB2 H 1.989 0.030 2 100 20 20 LEU HB3 H 1.880 0.030 2 101 20 20 LEU HD1 H 0.887 0.030 1 102 20 20 LEU HD2 H 1.115 0.030 1 103 20 20 LEU HG H 1.726 0.030 1 104 20 20 LEU C C 177.779 0.300 1 105 20 20 LEU CA C 56.935 0.300 1 106 20 20 LEU CB C 43.750 0.300 1 107 20 20 LEU CD1 C 24.967 0.300 2 108 20 20 LEU CD2 C 23.881 0.300 2 109 20 20 LEU CG C 27.979 0.300 1 110 20 20 LEU N N 119.770 0.300 1 111 21 21 CYS H H 8.159 0.030 1 112 21 21 CYS HA H 4.962 0.030 1 113 21 21 CYS HB2 H 3.391 0.030 2 114 21 21 CYS HB3 H 3.149 0.030 2 115 21 21 CYS C C 176.947 0.300 1 116 21 21 CYS CA C 59.137 0.300 1 117 21 21 CYS CB C 31.728 0.300 1 118 21 21 CYS N N 116.713 0.300 1 119 22 22 GLY H H 8.088 0.030 1 120 22 22 GLY HA2 H 4.160 0.030 2 121 22 22 GLY HA3 H 3.865 0.030 2 122 22 22 GLY C C 173.190 0.300 1 123 22 22 GLY CA C 46.556 0.300 1 124 22 22 GLY N N 112.000 0.300 1 125 23 23 GLU H H 8.378 0.030 1 126 23 23 GLU HA H 4.712 0.030 1 127 23 23 GLU HB2 H 2.376 0.030 2 128 23 23 GLU HB3 H 2.244 0.030 2 129 23 23 GLU HG2 H 2.474 0.030 2 130 23 23 GLU HG3 H 2.306 0.030 2 131 23 23 GLU C C 176.434 0.300 1 132 23 23 GLU CA C 55.014 0.300 1 133 23 23 GLU CB C 31.557 0.300 1 134 23 23 GLU CG C 36.119 0.300 1 135 23 23 GLU N N 118.877 0.300 1 136 24 24 HIS H H 8.666 0.030 1 137 24 24 HIS HA H 4.333 0.030 1 138 24 24 HIS HB2 H 2.926 0.030 2 139 24 24 HIS HB3 H 2.830 0.030 2 140 24 24 HIS HD2 H 6.817 0.030 1 141 24 24 HIS HE1 H 7.868 0.030 1 142 24 24 HIS C C 175.281 0.300 1 143 24 24 HIS CA C 58.186 0.300 1 144 24 24 HIS CB C 30.099 0.300 1 145 24 24 HIS CD2 C 120.664 0.300 1 146 24 24 HIS CE1 C 137.771 0.300 1 147 24 24 HIS N N 118.732 0.300 1 148 25 25 LEU H H 7.928 0.030 1 149 25 25 LEU HA H 4.174 0.030 1 150 25 25 LEU HB2 H 1.138 0.030 2 151 25 25 LEU HB3 H 0.978 0.030 2 152 25 25 LEU HD1 H 0.323 0.030 1 153 25 25 LEU HD2 H 0.199 0.030 1 154 25 25 LEU HG H 1.039 0.030 1 155 25 25 LEU C C 175.186 0.300 1 156 25 25 LEU CA C 53.992 0.300 1 157 25 25 LEU CB C 43.742 0.300 1 158 25 25 LEU CD1 C 25.468 0.300 2 159 25 25 LEU CD2 C 24.937 0.300 2 160 25 25 LEU CG C 26.597 0.300 1 161 25 25 LEU N N 125.590 0.300 1 162 26 26 TYR H H 8.768 0.030 1 163 26 26 TYR HA H 4.651 0.030 1 164 26 26 TYR HB2 H 3.270 0.030 2 165 26 26 TYR HB3 H 3.010 0.030 2 166 26 26 TYR HD1 H 7.286 0.030 1 167 26 26 TYR HD2 H 7.286 0.030 1 168 26 26 TYR HE1 H 6.878 0.030 1 169 26 26 TYR HE2 H 6.878 0.030 1 170 26 26 TYR C C 177.267 0.300 1 171 26 26 TYR CA C 57.270 0.300 1 172 26 26 TYR CB C 38.210 0.300 1 173 26 26 TYR CD1 C 133.100 0.300 1 174 26 26 TYR CD2 C 133.100 0.300 1 175 26 26 TYR CE1 C 118.526 0.300 1 176 26 26 TYR CE2 C 118.526 0.300 1 177 26 26 TYR N N 123.119 0.300 1 178 27 27 VAL H H 8.086 0.030 1 179 27 27 VAL HA H 3.809 0.030 1 180 27 27 VAL HB H 2.162 0.030 1 181 27 27 VAL HG1 H 0.918 0.030 1 182 27 27 VAL HG2 H 0.890 0.030 1 183 27 27 VAL C C 176.958 0.300 1 184 27 27 VAL CA C 64.551 0.300 1 185 27 27 VAL CB C 31.788 0.300 1 186 27 27 VAL CG1 C 20.894 0.300 2 187 27 27 VAL CG2 C 20.635 0.300 2 188 27 27 VAL N N 121.055 0.300 1 189 28 28 LEU H H 7.665 0.030 1 190 28 28 LEU HA H 4.285 0.030 1 191 28 28 LEU HB2 H 1.820 0.030 2 192 28 28 LEU HB3 H 1.680 0.030 2 193 28 28 LEU HD1 H 0.995 0.030 1 194 28 28 LEU HD2 H 0.935 0.030 1 195 28 28 LEU HG H 1.698 0.030 1 196 28 28 LEU C C 177.710 0.300 1 197 28 28 LEU CA C 56.297 0.300 1 198 28 28 LEU CB C 41.998 0.300 1 199 28 28 LEU CD1 C 25.137 0.300 2 200 28 28 LEU CD2 C 22.953 0.300 2 201 28 28 LEU CG C 27.274 0.300 1 202 28 28 LEU N N 119.062 0.300 1 203 29 29 GLU H H 7.961 0.030 1 204 29 29 GLU HA H 4.479 0.030 1 205 29 29 GLU HB2 H 2.381 0.030 2 206 29 29 GLU HB3 H 2.149 0.030 2 207 29 29 GLU HG2 H 2.387 0.030 1 208 29 29 GLU HG3 H 2.387 0.030 1 209 29 29 GLU C C 175.755 0.300 1 210 29 29 GLU CA C 56.248 0.300 1 211 29 29 GLU CB C 30.550 0.300 1 212 29 29 GLU CG C 36.630 0.300 1 213 29 29 GLU N N 117.067 0.300 1 214 30 30 ARG H H 7.724 0.030 1 215 30 30 ARG HA H 4.688 0.030 1 216 30 30 ARG HB2 H 1.763 0.030 2 217 30 30 ARG HB3 H 1.708 0.030 2 218 30 30 ARG HD2 H 2.771 0.030 1 219 30 30 ARG HD3 H 2.771 0.030 1 220 30 30 ARG HG2 H 1.621 0.030 2 221 30 30 ARG HG3 H 1.476 0.030 2 222 30 30 ARG C C 174.546 0.300 1 223 30 30 ARG CA C 55.948 0.300 1 224 30 30 ARG CB C 33.034 0.300 1 225 30 30 ARG CD C 43.933 0.300 1 226 30 30 ARG CG C 25.837 0.300 1 227 30 30 ARG N N 120.305 0.300 1 228 31 31 LEU H H 8.970 0.030 1 229 31 31 LEU HA H 4.635 0.030 1 230 31 31 LEU HB2 H 1.456 0.030 2 231 31 31 LEU HB3 H 1.319 0.030 2 232 31 31 LEU HD1 H 0.669 0.030 1 233 31 31 LEU HD2 H 0.581 0.030 1 234 31 31 LEU HG H 1.234 0.030 1 235 31 31 LEU C C 174.536 0.300 1 236 31 31 LEU CA C 54.168 0.300 1 237 31 31 LEU CB C 45.021 0.300 1 238 31 31 LEU CD1 C 24.896 0.300 2 239 31 31 LEU CD2 C 25.271 0.300 2 240 31 31 LEU CG C 27.155 0.300 1 241 31 31 LEU N N 124.553 0.300 1 242 32 32 CYS H H 8.558 0.030 1 243 32 32 CYS HA H 4.954 0.030 1 244 32 32 CYS HB2 H 2.650 0.030 2 245 32 32 CYS HB3 H 2.518 0.030 2 246 32 32 CYS C C 174.418 0.300 1 247 32 32 CYS CA C 56.874 0.300 1 248 32 32 CYS CB C 28.054 0.300 1 249 32 32 CYS N N 124.126 0.300 1 250 33 33 VAL H H 8.893 0.030 1 251 33 33 VAL HA H 4.103 0.030 1 252 33 33 VAL HB H 1.589 0.030 1 253 33 33 VAL HG1 H 0.721 0.030 1 254 33 33 VAL HG2 H 0.006 0.030 1 255 33 33 VAL C C 175.525 0.300 1 256 33 33 VAL CA C 61.551 0.300 1 257 33 33 VAL CB C 34.027 0.300 1 258 33 33 VAL CG1 C 21.295 0.300 2 259 33 33 VAL CG2 C 19.524 0.300 2 260 33 33 VAL N N 129.037 0.300 1 261 34 34 ASN HA H 4.389 0.030 1 262 34 34 ASN HB2 H 3.324 0.030 2 263 34 34 ASN HB3 H 2.992 0.030 2 264 34 34 ASN HD21 H 7.852 0.030 2 265 34 34 ASN HD22 H 7.148 0.030 2 266 34 34 ASN C C 174.946 0.300 1 267 34 34 ASN CA C 53.922 0.300 1 268 34 34 ASN CB C 37.332 0.300 1 269 34 34 ASN ND2 N 111.720 0.300 1 270 35 35 GLY H H 7.896 0.030 1 271 35 35 GLY HA2 H 3.891 0.030 2 272 35 35 GLY HA3 H 3.180 0.030 2 273 35 35 GLY C C 172.892 0.300 1 274 35 35 GLY CA C 45.290 0.300 1 275 35 35 GLY N N 102.630 0.300 1 276 36 36 HIS H H 7.694 0.030 1 277 36 36 HIS HA H 4.433 0.030 1 278 36 36 HIS HB2 H 3.008 0.030 2 279 36 36 HIS HB3 H 2.515 0.030 2 280 36 36 HIS HD2 H 7.145 0.030 1 281 36 36 HIS C C 172.910 0.300 1 282 36 36 HIS CA C 54.433 0.300 1 283 36 36 HIS CB C 32.464 0.300 1 284 36 36 HIS CD2 C 121.324 0.300 1 285 36 36 HIS N N 119.651 0.300 1 286 37 37 PHE H H 8.502 0.030 1 287 37 37 PHE HA H 5.314 0.030 1 288 37 37 PHE HB2 H 2.793 0.030 2 289 37 37 PHE HB3 H 2.593 0.030 2 290 37 37 PHE HD1 H 7.015 0.030 1 291 37 37 PHE HD2 H 7.015 0.030 1 292 37 37 PHE HE1 H 6.860 0.030 1 293 37 37 PHE HE2 H 6.860 0.030 1 294 37 37 PHE HZ H 7.246 0.030 1 295 37 37 PHE C C 174.239 0.300 1 296 37 37 PHE CA C 56.424 0.300 1 297 37 37 PHE CB C 41.572 0.300 1 298 37 37 PHE CD1 C 131.230 0.300 1 299 37 37 PHE CD2 C 131.230 0.300 1 300 37 37 PHE CE1 C 131.769 0.300 1 301 37 37 PHE CE2 C 131.769 0.300 1 302 37 37 PHE CZ C 131.383 0.300 1 303 37 37 PHE N N 119.583 0.300 1 304 38 38 PHE H H 8.664 0.030 1 305 38 38 PHE HA H 5.866 0.030 1 306 38 38 PHE HB2 H 3.312 0.030 2 307 38 38 PHE HB3 H 2.266 0.030 2 308 38 38 PHE HD1 H 6.861 0.030 1 309 38 38 PHE HD2 H 6.861 0.030 1 310 38 38 PHE HE1 H 7.022 0.030 1 311 38 38 PHE HE2 H 7.022 0.030 1 312 38 38 PHE HZ H 7.209 0.030 1 313 38 38 PHE C C 177.496 0.300 1 314 38 38 PHE CA C 55.296 0.300 1 315 38 38 PHE CB C 44.392 0.300 1 316 38 38 PHE CD1 C 131.737 0.300 1 317 38 38 PHE CD2 C 131.737 0.300 1 318 38 38 PHE CE1 C 131.307 0.300 1 319 38 38 PHE CE2 C 131.307 0.300 1 320 38 38 PHE CZ C 129.579 0.300 1 321 38 38 PHE N N 116.719 0.300 1 322 39 39 HIS H H 8.854 0.030 1 323 39 39 HIS HA H 4.675 0.030 1 324 39 39 HIS HB2 H 3.725 0.030 2 325 39 39 HIS HB3 H 3.607 0.030 2 326 39 39 HIS HD2 H 7.341 0.030 1 327 39 39 HIS HE1 H 7.275 0.030 1 328 39 39 HIS C C 178.476 0.300 1 329 39 39 HIS CA C 59.297 0.300 1 330 39 39 HIS CB C 30.980 0.300 1 331 39 39 HIS CD2 C 119.429 0.300 1 332 39 39 HIS CE1 C 138.432 0.300 1 333 39 39 HIS N N 120.015 0.300 1 334 40 40 ARG H H 9.256 0.030 1 335 40 40 ARG HA H 3.965 0.030 1 336 40 40 ARG HB2 H 1.934 0.030 2 337 40 40 ARG HB3 H 1.844 0.030 2 338 40 40 ARG HD2 H 3.197 0.030 2 339 40 40 ARG HD3 H 3.133 0.030 2 340 40 40 ARG HG2 H 1.661 0.030 1 341 40 40 ARG HG3 H 1.661 0.030 1 342 40 40 ARG C C 179.459 0.300 1 343 40 40 ARG CA C 60.547 0.300 1 344 40 40 ARG CB C 29.598 0.300 1 345 40 40 ARG CD C 43.158 0.300 1 346 40 40 ARG CG C 27.860 0.300 1 347 40 40 ARG N N 126.206 0.300 1 348 41 41 SER H H 8.643 0.030 1 349 41 41 SER HA H 4.221 0.030 1 350 41 41 SER HB2 H 4.044 0.030 2 351 41 41 SER HB3 H 3.892 0.030 2 352 41 41 SER C C 175.499 0.300 1 353 41 41 SER CA C 60.160 0.300 1 354 41 41 SER CB C 62.847 0.300 1 355 41 41 SER N N 109.970 0.300 1 356 42 42 CYS H H 7.427 0.030 1 357 42 42 CYS HA H 4.306 0.030 1 358 42 42 CYS HB2 H 3.450 0.030 2 359 42 42 CYS HB3 H 3.163 0.030 2 360 42 42 CYS C C 174.200 0.300 1 361 42 42 CYS CA C 61.569 0.300 1 362 42 42 CYS CB C 30.945 0.300 1 363 42 42 CYS N N 118.020 0.300 1 364 43 43 PHE H H 7.257 0.030 1 365 43 43 PHE HA H 4.122 0.030 1 366 43 43 PHE HB2 H 3.025 0.030 2 367 43 43 PHE HB3 H 2.216 0.030 2 368 43 43 PHE HD1 H 6.089 0.030 1 369 43 43 PHE HD2 H 6.089 0.030 1 370 43 43 PHE HE1 H 5.451 0.030 1 371 43 43 PHE HE2 H 5.451 0.030 1 372 43 43 PHE HZ H 5.333 0.030 1 373 43 43 PHE C C 172.037 0.300 1 374 43 43 PHE CA C 57.112 0.300 1 375 43 43 PHE CB C 37.448 0.300 1 376 43 43 PHE CD1 C 130.977 0.300 1 377 43 43 PHE CD2 C 130.977 0.300 1 378 43 43 PHE CE1 C 130.449 0.300 1 379 43 43 PHE CE2 C 130.449 0.300 1 380 43 43 PHE CZ C 129.154 0.300 1 381 43 43 PHE N N 122.965 0.300 1 382 44 44 ARG H H 7.110 0.030 1 383 44 44 ARG HA H 4.821 0.030 1 384 44 44 ARG HB2 H 1.230 0.030 2 385 44 44 ARG HB3 H 1.164 0.030 2 386 44 44 ARG HD2 H 3.152 0.030 2 387 44 44 ARG HD3 H 3.058 0.030 2 388 44 44 ARG HG2 H 1.207 0.030 2 389 44 44 ARG HG3 H 1.106 0.030 2 390 44 44 ARG C C 174.097 0.300 1 391 44 44 ARG CA C 53.323 0.300 1 392 44 44 ARG CB C 34.911 0.300 1 393 44 44 ARG CD C 43.623 0.300 1 394 44 44 ARG CG C 26.964 0.300 1 395 44 44 ARG N N 123.199 0.300 1 396 45 45 CYS H H 8.580 0.030 1 397 45 45 CYS HA H 4.055 0.030 1 398 45 45 CYS HB2 H 3.491 0.030 2 399 45 45 CYS HB3 H 3.015 0.030 2 400 45 45 CYS C C 177.493 0.300 1 401 45 45 CYS CA C 59.878 0.300 1 402 45 45 CYS CB C 32.052 0.300 1 403 45 45 CYS N N 121.527 0.300 1 404 46 46 HIS H H 9.187 0.030 1 405 46 46 HIS HA H 4.184 0.030 1 406 46 46 HIS HB2 H 2.998 0.030 2 407 46 46 HIS HB3 H 2.254 0.030 2 408 46 46 HIS HD2 H 6.953 0.030 1 409 46 46 HIS C C 175.000 0.300 1 410 46 46 HIS CA C 59.137 0.300 1 411 46 46 HIS CB C 29.560 0.300 1 412 46 46 HIS CD2 C 120.434 0.300 1 413 46 46 HIS N N 130.205 0.300 1 414 47 47 THR H H 8.848 0.030 1 415 47 47 THR HA H 4.134 0.030 1 416 47 47 THR HB H 3.891 0.030 1 417 47 47 THR HG2 H 0.787 0.030 1 418 47 47 THR C C 174.926 0.300 1 419 47 47 THR CA C 65.535 0.300 1 420 47 47 THR CB C 70.010 0.300 1 421 47 47 THR CG2 C 21.471 0.300 1 422 47 47 THR N N 116.066 0.300 1 423 48 48 CYS H H 8.181 0.030 1 424 48 48 CYS HA H 4.821 0.030 1 425 48 48 CYS HB2 H 3.414 0.030 2 426 48 48 CYS HB3 H 2.440 0.030 2 427 48 48 CYS C C 176.004 0.300 1 428 48 48 CYS CA C 59.050 0.300 1 429 48 48 CYS CB C 32.944 0.300 1 430 48 48 CYS N N 119.626 0.300 1 431 49 49 GLU H H 8.081 0.030 1 432 49 49 GLU HA H 3.865 0.030 1 433 49 49 GLU HB2 H 2.347 0.030 2 434 49 49 GLU HB3 H 2.250 0.030 2 435 49 49 GLU HG2 H 2.017 0.030 1 436 49 49 GLU HG3 H 2.017 0.030 1 437 49 49 GLU C C 174.137 0.300 1 438 49 49 GLU CA C 58.732 0.300 1 439 49 49 GLU CB C 27.345 0.300 1 440 49 49 GLU CG C 36.713 0.300 1 441 49 49 GLU N N 116.307 0.300 1 442 50 50 ALA H H 8.498 0.030 1 443 50 50 ALA HA H 4.388 0.030 1 444 50 50 ALA HB H 1.513 0.030 1 445 50 50 ALA C C 178.362 0.300 1 446 50 50 ALA CA C 53.111 0.300 1 447 50 50 ALA CB C 20.334 0.300 1 448 50 50 ALA N N 124.211 0.300 1 449 51 51 THR H H 8.470 0.030 1 450 51 51 THR HA H 3.811 0.030 1 451 51 51 THR HB H 3.986 0.030 1 452 51 51 THR HG2 H 0.979 0.030 1 453 51 51 THR C C 173.931 0.300 1 454 51 51 THR CA C 64.345 0.300 1 455 51 51 THR CB C 69.428 0.300 1 456 51 51 THR CG2 C 22.110 0.300 1 457 51 51 THR N N 117.025 0.300 1 458 52 52 LEU H H 7.421 0.030 1 459 52 52 LEU HA H 4.439 0.030 1 460 52 52 LEU HB2 H 0.600 0.030 2 461 52 52 LEU HB3 H 0.431 0.030 2 462 52 52 LEU HD1 H -0.577 0.030 1 463 52 52 LEU HD2 H 0.615 0.030 1 464 52 52 LEU HG H 1.005 0.030 1 465 52 52 LEU C C 175.390 0.300 1 466 52 52 LEU CA C 53.728 0.300 1 467 52 52 LEU CB C 42.020 0.300 1 468 52 52 LEU CD1 C 24.547 0.300 2 469 52 52 LEU CD2 C 22.437 0.300 2 470 52 52 LEU CG C 25.955 0.300 1 471 52 52 LEU N N 125.339 0.300 1 472 53 53 TRP H H 8.089 0.030 1 473 53 53 TRP HA H 5.148 0.030 1 474 53 53 TRP HB2 H 3.461 0.030 2 475 53 53 TRP HB3 H 3.023 0.030 2 476 53 53 TRP HD1 H 7.260 0.030 1 477 53 53 TRP HE1 H 10.076 0.030 1 478 53 53 TRP HE3 H 7.757 0.030 1 479 53 53 TRP HH2 H 7.292 0.030 1 480 53 53 TRP HZ2 H 7.549 0.030 1 481 53 53 TRP HZ3 H 7.201 0.030 1 482 53 53 TRP C C 173.534 0.300 1 483 53 53 TRP CA C 54.345 0.300 1 484 53 53 TRP CB C 30.134 0.300 1 485 53 53 TRP CD1 C 128.511 0.300 1 486 53 53 TRP CE3 C 120.766 0.300 1 487 53 53 TRP CH2 C 124.576 0.300 1 488 53 53 TRP CZ2 C 114.760 0.300 1 489 53 53 TRP CZ3 C 122.097 0.300 1 490 53 53 TRP N N 120.731 0.300 1 491 53 53 TRP NE1 N 129.530 0.300 1 492 54 54 PRO HA H 4.553 0.030 1 493 54 54 PRO HB2 H 2.548 0.030 2 494 54 54 PRO HB3 H 2.093 0.030 2 495 54 54 PRO HD2 H 4.188 0.030 2 496 54 54 PRO HD3 H 4.035 0.030 2 497 54 54 PRO HG2 H 2.389 0.030 2 498 54 54 PRO HG3 H 2.206 0.030 2 499 54 54 PRO CA C 64.882 0.300 1 500 54 54 PRO CB C 31.969 0.300 1 501 54 54 PRO CD C 51.254 0.300 1 502 54 54 PRO CG C 28.160 0.300 1 503 55 55 GLY HA2 H 4.330 0.030 2 504 55 55 GLY HA3 H 3.795 0.030 2 505 55 55 GLY C C 175.195 0.300 1 506 55 55 GLY CA C 45.586 0.300 1 507 56 56 GLY H H 8.653 0.030 1 508 56 56 GLY HA2 H 4.567 0.030 2 509 56 56 GLY HA3 H 3.380 0.030 2 510 56 56 GLY C C 174.377 0.300 1 511 56 56 GLY CA C 45.237 0.300 1 512 56 56 GLY N N 107.803 0.300 1 513 57 57 TYR H H 7.269 0.030 1 514 57 57 TYR HA H 5.600 0.030 1 515 57 57 TYR HB2 H 2.944 0.030 2 516 57 57 TYR HB3 H 2.740 0.030 2 517 57 57 TYR HD1 H 6.964 0.030 1 518 57 57 TYR HD2 H 6.964 0.030 1 519 57 57 TYR HE1 H 6.848 0.030 1 520 57 57 TYR HE2 H 6.848 0.030 1 521 57 57 TYR C C 173.258 0.300 1 522 57 57 TYR CA C 55.666 0.300 1 523 57 57 TYR CB C 44.451 0.300 1 524 57 57 TYR CD1 C 133.877 0.300 1 525 57 57 TYR CD2 C 133.877 0.300 1 526 57 57 TYR CE1 C 118.092 0.300 1 527 57 57 TYR CE2 C 118.092 0.300 1 528 57 57 TYR N N 116.315 0.300 1 529 58 58 GLU H H 8.948 0.030 1 530 58 58 GLU HA H 4.546 0.030 1 531 58 58 GLU HB2 H 2.074 0.030 2 532 58 58 GLU HB3 H 1.858 0.030 2 533 58 58 GLU HG2 H 2.298 0.030 1 534 58 58 GLU HG3 H 2.298 0.030 1 535 58 58 GLU C C 174.242 0.300 1 536 58 58 GLU CA C 55.790 0.300 1 537 58 58 GLU CB C 35.177 0.300 1 538 58 58 GLU CG C 36.191 0.300 1 539 58 58 GLU N N 117.931 0.300 1 540 59 59 GLN H H 9.205 0.030 1 541 59 59 GLN HA H 4.760 0.030 1 542 59 59 GLN HB2 H 1.922 0.030 2 543 59 59 GLN HB3 H 1.410 0.030 2 544 59 59 GLN HE21 H 7.206 0.030 2 545 59 59 GLN HE22 H 6.589 0.030 2 546 59 59 GLN HG2 H 1.620 0.030 2 547 59 59 GLN HG3 H 1.013 0.030 2 548 59 59 GLN C C 175.807 0.300 1 549 59 59 GLN CA C 53.904 0.300 1 550 59 59 GLN CB C 29.530 0.300 1 551 59 59 GLN CG C 32.687 0.300 1 552 59 59 GLN N N 123.928 0.300 1 553 59 59 GLN NE2 N 110.797 0.300 1 554 60 60 HIS H H 9.330 0.030 1 555 60 60 HIS HA H 4.945 0.030 1 556 60 60 HIS HB2 H 4.256 0.030 2 557 60 60 HIS HB3 H 2.977 0.030 2 558 60 60 HIS HD2 H 7.059 0.030 1 559 60 60 HIS HE1 H 7.829 0.030 1 560 60 60 HIS C C 175.428 0.300 1 561 60 60 HIS CA C 54.556 0.300 1 562 60 60 HIS CB C 32.329 0.300 1 563 60 60 HIS CD2 C 118.391 0.300 1 564 60 60 HIS CE1 C 139.475 0.300 1 565 60 60 HIS N N 131.634 0.300 1 566 61 61 PRO HA H 4.269 0.030 1 567 61 61 PRO HB2 H 2.241 0.030 2 568 61 61 PRO HB3 H 1.836 0.030 2 569 61 61 PRO HD2 H 4.031 0.030 2 570 61 61 PRO HD3 H 3.339 0.030 2 571 61 61 PRO HG2 H 1.961 0.030 2 572 61 61 PRO HG3 H 1.851 0.030 2 573 61 61 PRO CA C 64.043 0.300 1 574 61 61 PRO CB C 31.752 0.300 1 575 61 61 PRO CD C 50.937 0.300 1 576 61 61 PRO CG C 27.252 0.300 1 577 62 62 GLY H H 7.210 0.030 1 578 62 62 GLY HA2 H 3.928 0.030 2 579 62 62 GLY HA3 H 3.666 0.030 2 580 62 62 GLY CA C 46.610 0.300 1 581 62 62 GLY N N 105.065 0.300 1 582 63 63 ASP H H 8.237 0.030 1 583 63 63 ASP HA H 4.648 0.030 1 584 63 63 ASP HB2 H 2.878 0.030 2 585 63 63 ASP HB3 H 2.574 0.030 2 586 63 63 ASP C C 177.303 0.300 1 587 63 63 ASP CA C 53.182 0.300 1 588 63 63 ASP CB C 42.216 0.300 1 589 63 63 ASP N N 118.685 0.300 1 590 64 64 GLY H H 8.315 0.030 1 591 64 64 GLY HA2 H 3.900 0.030 2 592 64 64 GLY HA3 H 3.635 0.030 2 593 64 64 GLY C C 174.457 0.300 1 594 64 64 GLY CA C 46.004 0.300 1 595 64 64 GLY N N 109.742 0.300 1 596 65 65 HIS H H 9.101 0.030 1 597 65 65 HIS HA H 4.675 0.030 1 598 65 65 HIS HB2 H 3.030 0.030 2 599 65 65 HIS HB3 H 2.307 0.030 2 600 65 65 HIS HD2 H 6.454 0.030 1 601 65 65 HIS C C 173.603 0.300 1 602 65 65 HIS CA C 55.208 0.300 1 603 65 65 HIS CB C 30.321 0.300 1 604 65 65 HIS CD2 C 119.156 0.300 1 605 65 65 HIS N N 121.111 0.300 1 606 66 66 PHE H H 8.841 0.030 1 607 66 66 PHE HA H 5.005 0.030 1 608 66 66 PHE HB2 H 2.603 0.030 2 609 66 66 PHE HB3 H 2.288 0.030 2 610 66 66 PHE HD1 H 7.165 0.030 1 611 66 66 PHE HD2 H 7.165 0.030 1 612 66 66 PHE HE1 H 7.323 0.030 1 613 66 66 PHE HE2 H 7.323 0.030 1 614 66 66 PHE HZ H 7.183 0.030 1 615 66 66 PHE C C 174.272 0.300 1 616 66 66 PHE CA C 57.904 0.300 1 617 66 66 PHE CB C 40.990 0.300 1 618 66 66 PHE CD1 C 131.501 0.300 1 619 66 66 PHE CD2 C 131.501 0.300 1 620 66 66 PHE CE1 C 131.523 0.300 1 621 66 66 PHE CE2 C 131.523 0.300 1 622 66 66 PHE CZ C 129.914 0.300 1 623 66 66 PHE N N 118.465 0.300 1 624 67 67 TYR H H 8.714 0.030 1 625 67 67 TYR HA H 5.676 0.030 1 626 67 67 TYR HB2 H 3.371 0.030 2 627 67 67 TYR HB3 H 2.670 0.030 2 628 67 67 TYR HD1 H 7.225 0.030 1 629 67 67 TYR HD2 H 7.225 0.030 1 630 67 67 TYR HE1 H 7.272 0.030 1 631 67 67 TYR HE2 H 7.272 0.030 1 632 67 67 TYR C C 176.345 0.300 1 633 67 67 TYR CA C 56.829 0.300 1 634 67 67 TYR CB C 43.668 0.300 1 635 67 67 TYR CD1 C 134.593 0.300 1 636 67 67 TYR CD2 C 134.593 0.300 1 637 67 67 TYR CE1 C 118.999 0.300 1 638 67 67 TYR CE2 C 118.999 0.300 1 639 67 67 TYR N N 117.828 0.300 1 640 68 68 CYS H H 9.524 0.030 1 641 68 68 CYS HA H 5.152 0.030 1 642 68 68 CYS HB2 H 3.388 0.030 2 643 68 68 CYS HB3 H 2.973 0.030 2 644 68 68 CYS C C 176.563 0.300 1 645 68 68 CYS CA C 58.468 0.300 1 646 68 68 CYS CB C 29.373 0.300 1 647 68 68 CYS N N 120.631 0.300 1 648 69 69 LEU H H 7.630 0.030 1 649 69 69 LEU HA H 3.952 0.030 1 650 69 69 LEU HB2 H 1.798 0.030 2 651 69 69 LEU HB3 H 1.512 0.030 2 652 69 69 LEU HD1 H 1.025 0.030 1 653 69 69 LEU HD2 H 0.763 0.030 1 654 69 69 LEU HG H 1.498 0.030 1 655 69 69 LEU C C 179.373 0.300 1 656 69 69 LEU CA C 58.080 0.300 1 657 69 69 LEU CB C 40.125 0.300 1 658 69 69 LEU CD1 C 25.166 0.300 2 659 69 69 LEU CD2 C 21.681 0.300 2 660 69 69 LEU CG C 27.320 0.300 1 661 69 69 LEU N N 117.279 0.300 1 662 70 70 GLN H H 8.159 0.030 1 663 70 70 GLN HA H 4.106 0.030 1 664 70 70 GLN HB2 H 1.676 0.030 2 665 70 70 GLN HB3 H 1.572 0.030 2 666 70 70 GLN HE21 H 7.423 0.030 2 667 70 70 GLN HE22 H 6.842 0.030 2 668 70 70 GLN HG2 H 2.118 0.030 2 669 70 70 GLN HG3 H 1.980 0.030 2 670 70 70 GLN C C 177.094 0.300 1 671 70 70 GLN CA C 57.781 0.300 1 672 70 70 GLN CB C 28.537 0.300 1 673 70 70 GLN CG C 33.664 0.300 1 674 70 70 GLN N N 115.749 0.300 1 675 70 70 GLN NE2 N 112.069 0.300 1 676 71 71 HIS H H 7.651 0.030 1 677 71 71 HIS HA H 4.917 0.030 1 678 71 71 HIS HB2 H 3.712 0.030 2 679 71 71 HIS HB3 H 3.205 0.030 2 680 71 71 HIS HD2 H 7.319 0.030 1 681 71 71 HIS HE1 H 7.897 0.030 1 682 71 71 HIS C C 173.431 0.300 1 683 71 71 HIS CA C 56.142 0.300 1 684 71 71 HIS CB C 33.010 0.300 1 685 71 71 HIS CD2 C 118.364 0.300 1 686 71 71 HIS CE1 C 139.392 0.300 1 687 71 71 HIS N N 116.846 0.300 1 688 72 72 LEU H H 7.154 0.030 1 689 72 72 LEU HA H 3.772 0.030 1 690 72 72 LEU HB2 H 1.711 0.030 2 691 72 72 LEU HB3 H 1.397 0.030 2 692 72 72 LEU HD1 H 0.962 0.030 1 693 72 72 LEU HD2 H 0.882 0.030 1 694 72 72 LEU HG H 1.709 0.030 1 695 72 72 LEU C C 174.748 0.300 1 696 72 72 LEU CA C 53.499 0.300 1 697 72 72 LEU CB C 42.729 0.300 1 698 72 72 LEU CD1 C 24.624 0.300 2 699 72 72 LEU CD2 C 25.938 0.300 2 700 72 72 LEU CG C 26.145 0.300 1 701 72 72 LEU N N 124.029 0.300 1 702 73 73 PRO HA H 4.145 0.030 1 703 73 73 PRO HB2 H 2.080 0.030 2 704 73 73 PRO HB3 H 1.189 0.030 2 705 73 73 PRO HD2 H 2.565 0.030 2 706 73 73 PRO HD3 H 2.399 0.030 2 707 73 73 PRO HG2 H 1.320 0.030 2 708 73 73 PRO HG3 H 1.193 0.030 2 709 73 73 PRO C C 175.785 0.300 1 710 73 73 PRO CA C 63.050 0.300 1 711 73 73 PRO CB C 32.055 0.300 1 712 73 73 PRO CD C 50.719 0.300 1 713 73 73 PRO CG C 27.650 0.300 1 714 74 74 GLN H H 8.359 0.030 1 715 74 74 GLN HA H 4.386 0.030 1 716 74 74 GLN HB2 H 2.148 0.030 2 717 74 74 GLN HB3 H 1.959 0.030 2 718 74 74 GLN HE21 H 7.571 0.030 2 719 74 74 GLN HE22 H 6.848 0.030 2 720 74 74 GLN HG2 H 2.402 0.030 1 721 74 74 GLN HG3 H 2.402 0.030 1 722 74 74 GLN C C 176.731 0.300 1 723 74 74 GLN CA C 55.526 0.300 1 724 74 74 GLN CB C 29.817 0.300 1 725 74 74 GLN CG C 33.758 0.300 1 726 74 74 GLN N N 120.467 0.300 1 727 74 74 GLN NE2 N 112.960 0.300 1 728 75 75 THR H H 8.368 0.030 1 729 75 75 THR HA H 4.390 0.030 1 730 75 75 THR HB H 4.221 0.030 1 731 75 75 THR HG2 H 1.201 0.030 1 732 75 75 THR C C 174.257 0.300 1 733 75 75 THR CA C 61.993 0.300 1 734 75 75 THR CB C 69.991 0.300 1 735 75 75 THR CG2 C 21.641 0.300 1 736 75 75 THR N N 116.318 0.300 1 737 76 76 ASP H H 8.528 0.030 1 738 76 76 ASP HA H 4.700 0.030 1 739 76 76 ASP HB2 H 2.747 0.030 2 740 76 76 ASP HB3 H 2.687 0.030 2 741 76 76 ASP C C 176.200 0.300 1 742 76 76 ASP CA C 54.363 0.300 1 743 76 76 ASP CB C 41.362 0.300 1 744 76 76 ASP N N 123.204 0.300 1 745 77 77 SER H H 8.346 0.030 1 746 77 77 SER HA H 4.497 0.030 1 747 77 77 SER HB2 H 3.901 0.030 1 748 77 77 SER HB3 H 3.901 0.030 1 749 77 77 SER C C 174.724 0.300 1 750 77 77 SER CA C 58.451 0.300 1 751 77 77 SER CB C 64.101 0.300 1 752 77 77 SER N N 116.515 0.300 1 753 78 78 GLY H H 8.330 0.030 1 754 78 78 GLY HA2 H 4.135 0.030 1 755 78 78 GLY HA3 H 4.135 0.030 1 756 78 78 GLY C C 171.883 0.300 1 757 78 78 GLY CA C 44.745 0.300 1 758 78 78 GLY N N 110.837 0.300 1 759 79 79 PRO HA H 4.501 0.030 1 760 79 79 PRO HB2 H 2.318 0.030 2 761 79 79 PRO HB3 H 1.993 0.030 2 762 79 79 PRO HD2 H 3.651 0.030 1 763 79 79 PRO HD3 H 3.651 0.030 1 764 79 79 PRO HG2 H 2.039 0.030 1 765 79 79 PRO HG3 H 2.039 0.030 1 766 79 79 PRO C C 177.463 0.300 1 767 79 79 PRO CA C 63.332 0.300 1 768 79 79 PRO CB C 32.229 0.300 1 769 79 79 PRO CD C 49.851 0.300 1 770 79 79 PRO CG C 27.198 0.300 1 771 80 80 SER H H 8.531 0.030 1 772 80 80 SER HA H 4.521 0.030 1 773 80 80 SER HB2 H 3.925 0.030 1 774 80 80 SER HB3 H 3.925 0.030 1 775 80 80 SER C C 174.760 0.300 1 776 80 80 SER CA C 58.398 0.300 1 777 80 80 SER CB C 63.978 0.300 1 778 80 80 SER N N 116.479 0.300 1 779 81 81 SER H H 8.358 0.030 1 780 81 81 SER HA H 4.530 0.030 1 781 81 81 SER HB2 H 3.901 0.030 1 782 81 81 SER HB3 H 3.901 0.030 1 783 81 81 SER C C 173.982 0.300 1 784 81 81 SER CA C 58.416 0.300 1 785 81 81 SER CB C 64.082 0.300 1 786 81 81 SER N N 117.964 0.300 1 787 82 82 GLY H H 8.061 0.030 1 788 82 82 GLY C C 179.094 0.300 1 789 82 82 GLY CA C 46.168 0.300 1 790 82 82 GLY N N 116.916 0.300 1 stop_ save_