data_17849 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Ca2+-bound yCaM ; _BMRB_accession_number 17849 _BMRB_flat_file_name bmr17849.str _Entry_type original _Submission_date 2011-08-10 _Accession_date 2011-08-10 _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 Ogura Kenji . . 2 Takahashi Kiyohiro . . 3 Kobashigawa Yoshihiro . . 4 Yoshida Ryosuke . . 5 Itoh Hiroyuki . . 6 Yazawa Michio . . 7 Inagaki Fuyuhiko . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 695 "13C chemical shifts" 511 "15N chemical shifts" 130 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-04-06 update BMRB 'update entry citation' 2012-02-01 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17850 yCaM stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structures of yeast Saccharomyces cerevisiae calmodulin in calcium- and target peptide-bound states reveal similarities and differences to vertebrate calmodulin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22280008 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ogura Kenji . . 2 Kumeta Hiroyuki . . 3 Takahasi Kiyohiro . . 4 Kobashigawa Yoshihiro . . 5 Yoshida Ryosuke . . 6 Itoh Hiroyuki . . 7 Yazawa Michio . . 8 Inagaki Fuyuhiko . . stop_ _Journal_abbreviation 'Genes Cells' _Journal_name_full 'Genes to cells : devoted to molecular & cellular mechanisms' _Journal_volume 17 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 159 _Page_last 172 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name yCaM_123 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label yCaM_123 $yCaM_123 'CALCIUM ION_1' $CA 'CALCIUM ION_2' $CA 'CALCIUM ION_3' $CA 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_yCaM_123 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common yCaM_123 _Molecular_mass 14267.737 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; SSNLTEEQIAEFKEAFALFD KDNNGSISSSELATVMRSLG LSPSEAEVNDLMNEIDVDGN HQIEFSEFLALMSRQLKSND SEQELLEAFKVFDKNGDGLI SAAELKHVLTSIGEKLTDAE LEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 SER 3 3 ASN 4 4 LEU 5 5 THR 6 6 GLU 7 7 GLU 8 8 GLN 9 9 ILE 10 10 ALA 11 11 GLU 12 12 PHE 13 13 LYS 14 14 GLU 15 15 ALA 16 16 PHE 17 17 ALA 18 18 LEU 19 19 PHE 20 20 ASP 21 21 LYS 22 22 ASP 23 23 ASN 24 24 ASN 25 25 GLY 26 26 SER 27 27 ILE 28 28 SER 29 29 SER 30 30 SER 31 31 GLU 32 32 LEU 33 33 ALA 34 34 THR 35 35 VAL 36 36 MET 37 37 ARG 38 38 SER 39 39 LEU 40 40 GLY 41 41 LEU 42 42 SER 43 43 PRO 44 44 SER 45 45 GLU 46 46 ALA 47 47 GLU 48 48 VAL 49 49 ASN 50 50 ASP 51 51 LEU 52 52 MET 53 53 ASN 54 54 GLU 55 55 ILE 56 56 ASP 57 57 VAL 58 58 ASP 59 59 GLY 60 60 ASN 61 61 HIS 62 62 GLN 63 63 ILE 64 64 GLU 65 65 PHE 66 66 SER 67 67 GLU 68 68 PHE 69 69 LEU 70 70 ALA 71 71 LEU 72 72 MET 73 73 SER 74 74 ARG 75 75 GLN 76 76 LEU 77 77 LYS 78 78 SER 79 79 ASN 80 80 ASP 81 81 SER 82 82 GLU 83 83 GLN 84 84 GLU 85 85 LEU 86 86 LEU 87 87 GLU 88 88 ALA 89 89 PHE 90 90 LYS 91 91 VAL 92 92 PHE 93 93 ASP 94 94 LYS 95 95 ASN 96 96 GLY 97 97 ASP 98 98 GLY 99 99 LEU 100 100 ILE 101 101 SER 102 102 ALA 103 103 ALA 104 104 GLU 105 105 LEU 106 106 LYS 107 107 HIS 108 108 VAL 109 109 LEU 110 110 THR 111 111 SER 112 112 ILE 113 113 GLY 114 114 GLU 115 115 LYS 116 116 LEU 117 117 THR 118 118 ASP 119 119 ALA 120 120 GLU 121 121 LEU 122 122 GLU 123 123 HIS 124 124 HIS 125 125 HIS 126 126 HIS 127 127 HIS 128 128 HIS 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 2LHH "Solution Structure Of Ca2+-Bound Ycam" 100.00 128 100.00 100.00 1.38e-83 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Aug 26 14:38:08 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state 'not present' _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 $yCaM_123 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $yCaM_123 'recombinant technology' . Escherichia coli . pET22b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $yCaM_123 1 mM '[U-99% 13C; U-99% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' CaCl2 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 5.2 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version 2003.027.13.05 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $13C15N save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $13C15N save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $13C15N save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C15N save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $13C15N save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C15N save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C15N save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C15N save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $13C15N save_ save_3D_HN(CA)HA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)HA' _Sample_label $13C15N save_ save_3D_(HCA)CO(CA)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HCA)CO(CA)NH' _Sample_label $13C15N save_ save_3D_C(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $13C15N save_ save_3D_HCCH-TOCSY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY aliphatic' _Sample_label $13C15N save_ save_3D_HCCH-TOCSY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY aromatic' _Sample_label $13C15N save_ save_2D_HbCbCgCdHd_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HbCbCgCdHd' _Sample_label $13C15N save_ save_2D_HbCbCgCdCeHe_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HbCbCgCdCeHe' _Sample_label $13C15N save_ save_3D_1H-15N_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $13C15N save_ save_3D_1H-13C_NOESY_aliphatic_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $13C15N save_ save_3D_1H-13C_NOESY_aromatic_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $13C15N save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6.3 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $13C15N stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name yCaM_123 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 SER HA H 4.507 0.000 1 2 2 2 SER HB2 H 3.853 0.000 2 3 2 2 SER HB3 H 3.853 0.000 2 4 2 2 SER CA C 58.342 0.000 1 5 2 2 SER CB C 63.883 0.000 1 6 3 3 ASN HA H 4.764 0.000 1 7 3 3 ASN HB2 H 2.745 0.000 2 8 3 3 ASN HB3 H 2.836 0.000 2 9 3 3 ASN HD21 H 7.584 0.002 2 10 3 3 ASN HD22 H 6.912 0.001 2 11 3 3 ASN C C 174.784 0.000 1 12 3 3 ASN CA C 53.125 0.000 1 13 3 3 ASN CB C 38.893 0.001 1 14 3 3 ASN CG C 177.181 0.009 1 15 3 3 ASN ND2 N 112.818 0.000 1 16 4 4 LEU H H 8.097 0.000 1 17 4 4 LEU HA H 4.700 0.000 1 18 4 4 LEU HB2 H 1.567 0.000 2 19 4 4 LEU HB3 H 1.733 0.000 2 20 4 4 LEU HD1 H 0.864 0.000 . 21 4 4 LEU HD2 H 0.931 0.000 . 22 4 4 LEU C C 177.665 0.000 1 23 4 4 LEU CA C 54.512 0.000 1 24 4 4 LEU CB C 43.639 0.001 1 25 4 4 LEU CD1 C 26.694 0.000 2 26 4 4 LEU CD2 C 23.504 0.000 2 27 4 4 LEU N N 121.466 0.000 1 28 5 5 THR H H 8.778 0.000 1 29 5 5 THR HA H 4.481 0.000 1 30 5 5 THR HB H 4.831 0.000 1 31 5 5 THR HG1 H 5.714 0.000 1 32 5 5 THR HG2 H 1.362 0.000 . 33 5 5 THR C C 175.474 0.000 1 34 5 5 THR CA C 60.528 0.000 1 35 5 5 THR CB C 71.244 0.000 1 36 5 5 THR CG2 C 21.806 0.000 1 37 5 5 THR N N 112.990 0.000 1 38 6 6 GLU H H 9.078 0.000 1 39 6 6 GLU HA H 4.002 0.000 1 40 6 6 GLU HB2 H 2.080 0.000 2 41 6 6 GLU HB3 H 2.080 0.000 2 42 6 6 GLU HG2 H 2.358 0.000 2 43 6 6 GLU HG3 H 2.426 0.000 2 44 6 6 GLU C C 179.568 0.000 1 45 6 6 GLU CA C 60.176 0.000 1 46 6 6 GLU CB C 29.225 0.000 1 47 6 6 GLU CG C 36.593 0.010 1 48 6 6 GLU N N 120.343 0.000 1 49 7 7 GLU H H 8.820 0.000 1 50 7 7 GLU HA H 4.111 0.000 1 51 7 7 GLU HB2 H 1.976 0.000 2 52 7 7 GLU HB3 H 2.089 0.000 2 53 7 7 GLU HG2 H 2.314 0.000 2 54 7 7 GLU HG3 H 2.380 0.000 2 55 7 7 GLU C C 179.170 0.000 1 56 7 7 GLU CA C 60.037 0.000 1 57 7 7 GLU CB C 29.117 0.006 1 58 7 7 GLU CG C 36.901 0.003 1 59 7 7 GLU N N 119.544 0.000 1 60 8 8 GLN H H 7.812 0.000 1 61 8 8 GLN HA H 4.164 0.000 1 62 8 8 GLN HB2 H 2.043 0.000 2 63 8 8 GLN HB3 H 2.549 0.000 2 64 8 8 GLN HG2 H 2.484 0.000 2 65 8 8 GLN HG3 H 2.522 0.000 2 66 8 8 GLN HE21 H 7.593 0.000 2 67 8 8 GLN HE22 H 6.821 0.000 2 68 8 8 GLN C C 179.652 0.000 1 69 8 8 GLN CA C 58.752 0.000 1 70 8 8 GLN CB C 29.739 0.011 1 71 8 8 GLN CG C 35.089 0.001 1 72 8 8 GLN CD C 179.914 0.020 1 73 8 8 GLN N N 119.824 0.000 1 74 8 8 GLN NE2 N 110.977 0.002 1 75 9 9 ILE H H 8.634 0.000 1 76 9 9 ILE HA H 3.852 0.000 1 77 9 9 ILE HB H 2.019 0.000 1 78 9 9 ILE HG12 H 1.069 0.000 2 79 9 9 ILE HG13 H 1.892 0.000 2 80 9 9 ILE HG2 H 1.145 0.000 . 81 9 9 ILE HD1 H 0.857 0.000 . 82 9 9 ILE C C 177.899 0.000 1 83 9 9 ILE CA C 66.576 0.000 1 84 9 9 ILE CB C 37.989 0.000 1 85 9 9 ILE CG1 C 30.438 0.001 1 86 9 9 ILE CG2 C 17.571 0.000 1 87 9 9 ILE CD1 C 12.998 0.000 1 88 9 9 ILE N N 120.978 0.000 1 89 10 10 ALA H H 8.142 0.000 1 90 10 10 ALA HA H 4.106 0.000 1 91 10 10 ALA HB H 1.552 0.000 . 92 10 10 ALA C C 180.886 0.000 1 93 10 10 ALA CA C 55.418 0.000 1 94 10 10 ALA CB C 17.775 0.000 1 95 10 10 ALA N N 121.528 0.000 1 96 11 11 GLU H H 7.810 0.000 1 97 11 11 GLU HA H 4.214 0.000 1 98 11 11 GLU HB2 H 2.018 0.000 2 99 11 11 GLU HB3 H 1.856 0.000 2 100 11 11 GLU HG2 H 2.156 0.000 2 101 11 11 GLU HG3 H 2.460 0.000 2 102 11 11 GLU C C 180.292 0.000 1 103 11 11 GLU CA C 59.364 0.000 1 104 11 11 GLU CB C 29.788 0.001 1 105 11 11 GLU CG C 36.832 0.009 1 106 11 11 GLU N N 118.807 0.000 1 107 12 12 PHE H H 8.432 0.000 1 108 12 12 PHE HA H 4.647 0.000 1 109 12 12 PHE HB2 H 3.384 0.000 2 110 12 12 PHE HB3 H 3.525 0.000 2 111 12 12 PHE HD1 H 7.224 0.010 3 112 12 12 PHE HD2 H 7.224 0.010 3 113 12 12 PHE HE1 H 7.208 0.000 3 114 12 12 PHE HE2 H 7.208 0.000 3 115 12 12 PHE HZ H 7.200 0.000 1 116 12 12 PHE C C 179.032 0.000 1 117 12 12 PHE CA C 63.160 0.000 1 118 12 12 PHE CB C 39.015 0.060 1 119 12 12 PHE CD2 C 130.645 0.000 3 120 12 12 PHE CE2 C 131.557 0.000 3 121 12 12 PHE CZ C 130.313 0.000 1 122 12 12 PHE N N 118.671 0.000 1 123 13 13 LYS H H 8.981 0.000 1 124 13 13 LYS HA H 3.840 0.000 1 125 13 13 LYS HB2 H 1.747 0.000 2 126 13 13 LYS HB3 H 1.839 0.000 2 127 13 13 LYS HG2 H 0.795 0.000 2 128 13 13 LYS HG3 H 0.909 0.000 2 129 13 13 LYS HD2 H 1.106 0.000 2 130 13 13 LYS HD3 H 1.231 0.000 2 131 13 13 LYS HE2 H 2.471 0.000 2 132 13 13 LYS HE3 H 2.471 0.000 2 133 13 13 LYS C C 179.114 0.000 1 134 13 13 LYS CA C 60.088 0.000 1 135 13 13 LYS CB C 31.652 0.000 1 136 13 13 LYS CG C 25.440 0.005 1 137 13 13 LYS CD C 28.671 0.000 1 138 13 13 LYS CE C 41.802 0.000 1 139 13 13 LYS N N 123.536 0.000 1 140 14 14 GLU H H 7.737 0.000 1 141 14 14 GLU HA H 4.097 0.000 1 142 14 14 GLU HB2 H 2.066 0.000 2 143 14 14 GLU HB3 H 2.350 0.000 2 144 14 14 GLU HG2 H 2.206 0.000 2 145 14 14 GLU HG3 H 2.546 0.000 2 146 14 14 GLU C C 179.285 0.000 1 147 14 14 GLU CA C 59.245 0.000 1 148 14 14 GLU CB C 29.641 0.005 1 149 14 14 GLU CG C 36.429 0.022 1 150 14 14 GLU N N 119.691 0.000 1 151 15 15 ALA H H 7.747 0.000 1 152 15 15 ALA HA H 4.167 0.000 1 153 15 15 ALA HB H 1.837 0.000 . 154 15 15 ALA C C 178.607 0.000 1 155 15 15 ALA CA C 55.059 0.000 1 156 15 15 ALA CB C 19.131 0.000 1 157 15 15 ALA N N 120.127 0.000 1 158 16 16 PHE H H 8.908 0.000 1 159 16 16 PHE HA H 3.307 0.000 1 160 16 16 PHE HB2 H 2.825 0.000 2 161 16 16 PHE HB3 H 3.253 0.000 2 162 16 16 PHE HD1 H 6.528 0.000 3 163 16 16 PHE HD2 H 6.528 0.000 3 164 16 16 PHE HE1 H 6.957 0.000 3 165 16 16 PHE HE2 H 6.957 0.000 3 166 16 16 PHE HZ H 7.414 0.000 1 167 16 16 PHE C C 177.236 0.000 1 168 16 16 PHE CA C 61.705 0.000 1 169 16 16 PHE CB C 39.752 0.025 1 170 16 16 PHE CE2 C 131.053 0.000 3 171 16 16 PHE CZ C 130.877 0.000 1 172 16 16 PHE N N 119.058 0.000 1 173 17 17 ALA H H 7.877 0.000 1 174 17 17 ALA HA H 4.123 0.000 1 175 17 17 ALA HB H 1.564 0.000 . 176 17 17 ALA C C 178.680 0.000 1 177 17 17 ALA CA C 54.539 0.000 1 178 17 17 ALA CB C 18.215 0.000 1 179 17 17 ALA N N 119.352 0.000 1 180 18 18 LEU H H 7.369 0.000 1 181 18 18 LEU HA H 4.055 0.000 1 182 18 18 LEU HB2 H 1.315 0.000 2 183 18 18 LEU HB3 H 2.118 0.000 2 184 18 18 LEU HG H 1.920 0.000 1 185 18 18 LEU HD1 H 0.822 0.000 . 186 18 18 LEU HD2 H 0.920 0.000 . 187 18 18 LEU C C 178.393 0.000 1 188 18 18 LEU CA C 56.642 0.000 1 189 18 18 LEU CB C 41.743 0.006 1 190 18 18 LEU CG C 26.828 0.000 1 191 18 18 LEU CD1 C 22.474 0.000 2 192 18 18 LEU CD2 C 26.646 0.000 2 193 18 18 LEU N N 115.281 0.000 1 194 19 19 PHE H H 7.468 0.000 1 195 19 19 PHE HA H 4.209 0.000 1 196 19 19 PHE HB2 H 2.904 0.000 2 197 19 19 PHE HB3 H 2.545 0.000 2 198 19 19 PHE HD1 H 7.322 0.008 3 199 19 19 PHE HD2 H 7.322 0.008 3 200 19 19 PHE HE1 H 7.168 0.001 3 201 19 19 PHE HE2 H 7.168 0.001 3 202 19 19 PHE HZ H 6.925 0.000 1 203 19 19 PHE C C 176.704 0.000 1 204 19 19 PHE CA C 59.233 0.000 1 205 19 19 PHE CB C 41.670 0.051 1 206 19 19 PHE CD1 C 132.273 0.000 3 207 19 19 PHE CE1 C 130.576 0.000 3 208 19 19 PHE CZ C 128.577 0.000 1 209 19 19 PHE N N 115.719 0.000 1 210 20 20 ASP H H 7.488 0.000 1 211 20 20 ASP HA H 4.461 0.000 1 212 20 20 ASP HB2 H 1.473 0.000 2 213 20 20 ASP HB3 H 2.510 0.000 2 214 20 20 ASP C C 176.557 0.000 1 215 20 20 ASP CA C 52.245 0.000 1 216 20 20 ASP CB C 39.147 0.008 1 217 20 20 ASP N N 117.209 0.000 1 218 21 21 LYS H H 7.376 0.000 1 219 21 21 LYS HA H 3.998 0.000 1 220 21 21 LYS HB2 H 1.902 0.000 2 221 21 21 LYS HB3 H 1.902 0.000 2 222 21 21 LYS HG2 H 1.465 0.000 2 223 21 21 LYS HG3 H 1.563 0.000 2 224 21 21 LYS HD2 H 1.685 0.000 2 225 21 21 LYS HD3 H 1.685 0.000 2 226 21 21 LYS HE2 H 2.992 0.000 2 227 21 21 LYS HE3 H 2.992 0.000 2 228 21 21 LYS C C 177.844 0.000 1 229 21 21 LYS CA C 58.308 0.000 1 230 21 21 LYS CB C 32.452 0.000 1 231 21 21 LYS CG C 24.382 0.000 1 232 21 21 LYS CD C 28.190 0.000 1 233 21 21 LYS CE C 42.105 0.000 1 234 21 21 LYS N N 124.086 0.000 1 235 22 22 ASP H H 8.113 0.000 1 236 22 22 ASP HA H 4.604 0.000 1 237 22 22 ASP HB2 H 2.578 0.000 2 238 22 22 ASP HB3 H 3.092 0.000 2 239 22 22 ASP C C 176.349 0.000 1 240 22 22 ASP CA C 52.703 0.000 1 241 22 22 ASP CB C 39.355 0.002 1 242 22 22 ASP N N 114.097 0.000 1 243 23 23 ASN H H 8.048 0.000 1 244 23 23 ASN HA H 4.395 0.000 1 245 23 23 ASN HB2 H 2.684 0.000 2 246 23 23 ASN HB3 H 3.101 0.000 2 247 23 23 ASN HD21 H 7.527 0.000 2 248 23 23 ASN HD22 H 6.708 0.000 2 249 23 23 ASN C C 174.864 0.000 1 250 23 23 ASN CA C 54.400 0.000 1 251 23 23 ASN CB C 37.924 0.002 1 252 23 23 ASN CG C 178.253 0.012 1 253 23 23 ASN N N 115.562 0.000 1 254 23 23 ASN ND2 N 111.999 0.000 1 255 24 24 ASN H H 8.517 0.000 1 256 24 24 ASN HA H 4.835 0.000 1 257 24 24 ASN HB2 H 2.562 0.000 2 258 24 24 ASN HB3 H 3.306 0.000 2 259 24 24 ASN HD21 H 7.916 0.003 2 260 24 24 ASN HD22 H 7.130 0.000 2 261 24 24 ASN C C 177.445 0.000 1 262 24 24 ASN CA C 52.415 0.000 1 263 24 24 ASN CB C 38.481 0.001 1 264 24 24 ASN CG C 179.752 0.007 1 265 24 24 ASN N N 117.615 0.000 1 266 24 24 ASN ND2 N 115.660 0.000 1 267 25 25 GLY H H 10.729 0.000 1 268 25 25 GLY HA2 H 3.717 0.000 . 269 25 25 GLY HA3 H 4.448 0.000 2 270 25 25 GLY C C 173.105 0.000 1 271 25 25 GLY CA C 45.480 0.000 1 272 25 25 GLY N N 114.308 0.000 1 273 26 26 SER H H 7.773 0.000 1 274 26 26 SER HA H 5.330 0.000 1 275 26 26 SER HB2 H 3.317 0.000 2 276 26 26 SER HB3 H 3.777 0.000 2 277 26 26 SER C C 172.610 0.000 1 278 26 26 SER CA C 57.375 0.000 1 279 26 26 SER CB C 66.504 0.001 1 280 26 26 SER N N 113.267 0.000 1 281 27 27 ILE H H 9.848 0.000 1 282 27 27 ILE HA H 4.888 0.000 1 283 27 27 ILE HB H 1.909 0.000 1 284 27 27 ILE HG12 H 0.172 0.000 2 285 27 27 ILE HG13 H 1.232 0.000 2 286 27 27 ILE HG2 H 1.040 0.000 . 287 27 27 ILE HD1 H 0.219 0.000 . 288 27 27 ILE C C 175.876 0.000 1 289 27 27 ILE CA C 60.036 0.000 1 290 27 27 ILE CB C 38.896 0.000 1 291 27 27 ILE CG1 C 26.693 0.001 1 292 27 27 ILE CG2 C 17.711 0.000 1 293 27 27 ILE CD1 C 14.933 0.000 1 294 27 27 ILE N N 127.124 0.000 1 295 28 28 SER H H 9.347 0.000 1 296 28 28 SER HA H 4.771 0.000 1 297 28 28 SER HB2 H 4.071 0.000 2 298 28 28 SER HB3 H 4.522 0.000 2 299 28 28 SER C C 175.395 0.000 1 300 28 28 SER CA C 56.680 0.000 1 301 28 28 SER CB C 66.154 0.002 1 302 28 28 SER N N 124.825 0.000 1 303 29 29 SER H H 9.604 0.000 1 304 29 29 SER HA H 4.144 0.000 1 305 29 29 SER HB2 H 3.964 0.000 2 306 29 29 SER HB3 H 4.013 0.000 2 307 29 29 SER C C 176.516 0.000 1 308 29 29 SER CA C 62.634 0.000 1 309 29 29 SER CB C 62.227 0.005 1 310 29 29 SER N N 116.882 0.000 1 311 30 30 SER H H 8.184 0.000 1 312 30 30 SER HA H 4.327 0.000 1 313 30 30 SER HB2 H 3.912 0.000 2 314 30 30 SER HB3 H 3.944 0.000 2 315 30 30 SER C C 177.965 0.000 1 316 30 30 SER CA C 61.341 0.000 1 317 30 30 SER CB C 62.429 0.000 1 318 30 30 SER N N 116.141 0.000 1 319 31 31 GLU H H 7.973 0.000 1 320 31 31 GLU HA H 4.091 0.000 1 321 31 31 GLU HB2 H 2.441 0.000 2 322 31 31 GLU HB3 H 2.553 0.000 2 323 31 31 GLU HG2 H 2.361 0.000 2 324 31 31 GLU HG3 H 2.585 0.000 2 325 31 31 GLU C C 179.355 0.000 1 326 31 31 GLU CA C 59.442 0.000 1 327 31 31 GLU CB C 29.335 0.010 1 328 31 31 GLU CG C 37.787 0.014 1 329 31 31 GLU N N 124.933 0.000 1 330 32 32 LEU H H 8.616 0.000 1 331 32 32 LEU HA H 4.167 0.000 1 332 32 32 LEU HB2 H 1.533 0.000 2 333 32 32 LEU HB3 H 2.083 0.000 2 334 32 32 LEU HG H 1.733 0.000 1 335 32 32 LEU HD1 H 0.964 0.000 . 336 32 32 LEU HD2 H 1.083 0.000 . 337 32 32 LEU C C 178.364 0.000 1 338 32 32 LEU CA C 58.347 0.000 1 339 32 32 LEU CB C 42.111 0.010 1 340 32 32 LEU CG C 26.989 0.000 1 341 32 32 LEU CD1 C 25.781 0.000 2 342 32 32 LEU CD2 C 22.734 0.000 2 343 32 32 LEU N N 120.778 0.000 1 344 33 33 ALA H H 8.688 0.000 1 345 33 33 ALA HA H 3.876 0.000 1 346 33 33 ALA HB H 1.594 0.000 . 347 33 33 ALA C C 179.394 0.000 1 348 33 33 ALA CA C 55.788 0.000 1 349 33 33 ALA CB C 18.518 0.000 1 350 33 33 ALA N N 120.423 0.000 1 351 34 34 THR H H 8.219 0.000 1 352 34 34 THR HA H 3.902 0.000 1 353 34 34 THR HB H 4.393 0.000 1 354 34 34 THR HG2 H 1.280 0.000 . 355 34 34 THR C C 177.161 0.000 1 356 34 34 THR CA C 67.173 0.000 1 357 34 34 THR CB C 68.712 0.000 1 358 34 34 THR CG2 C 21.470 0.000 1 359 34 34 THR N N 114.299 0.000 1 360 35 35 VAL H H 7.791 0.000 1 361 35 35 VAL HA H 3.584 0.000 1 362 35 35 VAL HB H 2.189 0.000 1 363 35 35 VAL HG1 H 0.633 0.000 . 364 35 35 VAL HG2 H 0.875 0.000 . 365 35 35 VAL C C 178.403 0.000 1 366 35 35 VAL CA C 66.884 0.000 1 367 35 35 VAL CB C 31.361 0.000 1 368 35 35 VAL CG1 C 21.025 0.000 2 369 35 35 VAL CG2 C 22.975 0.000 2 370 35 35 VAL N N 122.638 0.000 1 371 36 36 MET H H 8.308 0.000 1 372 36 36 MET HA H 3.906 0.000 1 373 36 36 MET HB2 H 1.946 0.000 2 374 36 36 MET HB3 H 2.122 0.000 2 375 36 36 MET HG2 H 2.398 0.000 2 376 36 36 MET HG3 H 2.804 0.000 2 377 36 36 MET HE H 1.806 0.000 . 378 36 36 MET C C 178.456 0.000 1 379 36 36 MET CA C 59.787 0.000 1 380 36 36 MET CB C 32.548 0.000 1 381 36 36 MET CG C 32.781 0.002 1 382 36 36 MET CE C 17.851 0.000 1 383 36 36 MET N N 117.307 0.000 1 384 37 37 ARG H H 8.634 0.000 1 385 37 37 ARG HA H 4.757 0.000 1 386 37 37 ARG HB2 H 1.930 0.000 2 387 37 37 ARG HB3 H 1.930 0.000 2 388 37 37 ARG HG2 H 1.784 0.000 2 389 37 37 ARG HG3 H 1.845 0.000 2 390 37 37 ARG HD2 H 3.136 0.000 2 391 37 37 ARG HD3 H 3.278 0.000 2 392 37 37 ARG HE H 7.508 0.000 1 393 37 37 ARG C C 181.371 0.000 1 394 37 37 ARG CA C 58.887 0.000 1 395 37 37 ARG CB C 30.098 0.000 1 396 37 37 ARG CG C 28.981 0.009 1 397 37 37 ARG CD C 43.593 0.000 1 398 37 37 ARG CZ C 159.338 0.000 1 399 37 37 ARG N N 118.384 0.000 1 400 37 37 ARG NE N 84.725 0.000 1 401 38 38 SER H H 8.226 0.000 1 402 38 38 SER HA H 4.339 0.000 1 403 38 38 SER HB2 H 3.981 0.000 2 404 38 38 SER HB3 H 4.098 0.000 2 405 38 38 SER C C 174.705 0.000 1 406 38 38 SER CA C 61.793 0.009 1 407 38 38 SER CB C 62.713 0.008 1 408 38 38 SER N N 118.916 0.000 1 409 39 39 LEU H H 7.331 0.000 1 410 39 39 LEU HA H 4.296 0.000 1 411 39 39 LEU HB2 H 1.564 0.000 2 412 39 39 LEU HB3 H 1.802 0.000 2 413 39 39 LEU HG H 1.741 0.000 1 414 39 39 LEU HD1 H 0.537 0.000 . 415 39 39 LEU HD2 H 0.589 0.000 . 416 39 39 LEU C C 176.723 0.000 1 417 39 39 LEU CA C 54.560 0.000 1 418 39 39 LEU CB C 41.989 0.009 1 419 39 39 LEU CG C 26.022 0.000 1 420 39 39 LEU CD1 C 26.364 0.000 2 421 39 39 LEU CD2 C 22.812 0.000 2 422 39 39 LEU N N 119.948 0.000 1 423 40 40 GLY H H 7.889 0.000 1 424 40 40 GLY HA2 H 3.750 0.000 . 425 40 40 GLY HA3 H 4.255 0.000 2 426 40 40 GLY C C 174.405 0.000 1 427 40 40 GLY CA C 45.188 0.006 1 428 40 40 GLY N N 105.997 0.000 1 429 41 41 LEU H H 7.592 0.000 1 430 41 41 LEU HA H 4.486 0.000 1 431 41 41 LEU HB2 H 1.506 0.000 2 432 41 41 LEU HB3 H 1.506 0.000 2 433 41 41 LEU HG H 1.523 0.000 1 434 41 41 LEU HD1 H 0.798 0.000 . 435 41 41 LEU HD2 H 0.847 0.000 . 436 41 41 LEU C C 175.829 0.000 1 437 41 41 LEU CA C 54.187 0.000 1 438 41 41 LEU CB C 42.573 0.000 1 439 41 41 LEU CG C 27.440 0.000 1 440 41 41 LEU CD1 C 22.511 0.000 2 441 41 41 LEU CD2 C 25.395 0.000 2 442 41 41 LEU N N 120.071 0.000 1 443 42 42 SER H H 8.761 0.000 1 444 42 42 SER HA H 4.797 0.000 1 445 42 42 SER HB2 H 3.715 0.000 2 446 42 42 SER HB3 H 3.805 0.000 2 447 42 42 SER CA C 54.960 0.000 1 448 42 42 SER CB C 63.177 0.001 1 449 42 42 SER N N 112.869 0.000 1 450 43 43 PRO HA H 4.708 0.000 1 451 43 43 PRO HB2 H 2.122 0.000 2 452 43 43 PRO HB3 H 2.065 0.000 2 453 43 43 PRO HG2 H 1.882 0.000 2 454 43 43 PRO HG3 H 1.929 0.000 2 455 43 43 PRO HD2 H 3.534 0.000 2 456 43 43 PRO HD3 H 3.215 0.000 2 457 43 43 PRO C C 177.533 0.000 1 458 43 43 PRO CA C 62.175 0.000 1 459 43 43 PRO CB C 31.874 0.001 1 460 43 43 PRO CG C 26.700 0.003 1 461 43 43 PRO CD C 49.680 0.000 1 462 44 44 SER H H 9.014 0.000 1 463 44 44 SER HA H 4.574 0.000 1 464 44 44 SER HB2 H 4.069 0.000 2 465 44 44 SER HB3 H 4.403 0.000 2 466 44 44 SER C C 174.803 0.000 1 467 44 44 SER CA C 56.786 0.000 1 468 44 44 SER CB C 65.387 0.001 1 469 44 44 SER N N 119.089 0.000 1 470 45 45 GLU H H 8.925 0.000 1 471 45 45 GLU HA H 3.944 0.000 1 472 45 45 GLU HB2 H 2.037 0.000 2 473 45 45 GLU HB3 H 2.037 0.000 2 474 45 45 GLU HG2 H 2.283 0.000 2 475 45 45 GLU HG3 H 2.366 0.000 2 476 45 45 GLU C C 178.978 0.000 1 477 45 45 GLU CA C 60.106 0.000 1 478 45 45 GLU CB C 29.303 0.000 1 479 45 45 GLU CG C 36.511 0.005 1 480 45 45 GLU N N 121.343 0.000 1 481 46 46 ALA H H 8.339 0.000 1 482 46 46 ALA HA H 4.146 0.000 1 483 46 46 ALA HB H 1.423 0.000 . 484 46 46 ALA C C 179.782 0.000 1 485 46 46 ALA CA C 55.086 0.000 1 486 46 46 ALA CB C 18.256 0.000 1 487 46 46 ALA N N 120.822 0.000 1 488 47 47 GLU H H 7.759 0.000 1 489 47 47 GLU HA H 4.074 0.000 1 490 47 47 GLU HB2 H 1.967 0.000 2 491 47 47 GLU HB3 H 2.341 0.000 2 492 47 47 GLU HG2 H 2.344 0.000 2 493 47 47 GLU HG3 H 2.344 0.000 2 494 47 47 GLU C C 180.222 0.000 1 495 47 47 GLU CA C 59.209 0.000 1 496 47 47 GLU CB C 29.885 0.010 1 497 47 47 GLU CG C 37.500 0.000 1 498 47 47 GLU N N 118.432 0.000 1 499 48 48 VAL H H 8.174 0.000 1 500 48 48 VAL HA H 3.498 0.000 1 501 48 48 VAL HB H 2.189 0.000 1 502 48 48 VAL HG1 H 1.004 0.000 . 503 48 48 VAL HG2 H 1.027 0.000 . 504 48 48 VAL C C 177.380 0.000 1 505 48 48 VAL CA C 67.258 0.000 1 506 48 48 VAL CB C 31.361 0.000 1 507 48 48 VAL CG1 C 23.052 0.000 2 508 48 48 VAL CG2 C 21.925 0.000 2 509 48 48 VAL N N 120.023 0.000 1 510 49 49 ASN H H 8.208 0.000 1 511 49 49 ASN HA H 4.405 0.000 1 512 49 49 ASN HB2 H 2.890 0.000 2 513 49 49 ASN HB3 H 2.890 0.000 2 514 49 49 ASN HD21 H 7.742 0.002 2 515 49 49 ASN HD22 H 7.090 0.001 2 516 49 49 ASN C C 177.352 0.000 1 517 49 49 ASN CA C 56.710 0.000 1 518 49 49 ASN CB C 38.270 0.000 1 519 49 49 ASN CG C 176.361 0.012 1 520 49 49 ASN N N 118.475 0.000 1 521 49 49 ASN ND2 N 113.813 0.000 1 522 50 50 ASP H H 8.400 0.000 1 523 50 50 ASP HA H 4.482 0.000 1 524 50 50 ASP HB2 H 2.688 0.000 2 525 50 50 ASP HB3 H 2.802 0.000 2 526 50 50 ASP C C 178.973 0.000 1 527 50 50 ASP CA C 57.440 0.000 1 528 50 50 ASP CB C 40.180 0.004 1 529 50 50 ASP N N 120.147 0.000 1 530 51 51 LEU H H 7.830 0.000 1 531 51 51 LEU HA H 4.108 0.000 1 532 51 51 LEU HB2 H 1.838 0.000 2 533 51 51 LEU HB3 H 1.719 0.000 2 534 51 51 LEU HG H 1.719 0.000 1 535 51 51 LEU HD1 H 0.902 0.000 . 536 51 51 LEU HD2 H 0.868 0.000 . 537 51 51 LEU C C 178.796 0.000 1 538 51 51 LEU CA C 58.132 0.000 1 539 51 51 LEU CB C 41.890 0.002 1 540 51 51 LEU CG C 26.960 0.000 1 541 51 51 LEU CD1 C 24.876 0.000 2 542 51 51 LEU CD2 C 25.542 0.000 2 543 51 51 LEU N N 121.706 0.000 1 544 52 52 MET H H 8.601 0.000 1 545 52 52 MET HA H 4.145 0.000 1 546 52 52 MET HB2 H 2.075 0.000 2 547 52 52 MET HB3 H 2.075 0.000 2 548 52 52 MET HG2 H 2.368 0.000 2 549 52 52 MET HG3 H 2.368 0.000 2 550 52 52 MET HE H 1.938 0.000 . 551 52 52 MET C C 178.260 0.000 1 552 52 52 MET CA C 57.418 0.000 1 553 52 52 MET CB C 30.089 0.000 1 554 52 52 MET CG C 31.610 0.000 1 555 52 52 MET CE C 16.540 0.000 1 556 52 52 MET N N 117.267 0.000 1 557 53 53 ASN H H 8.239 0.000 1 558 53 53 ASN HA H 4.573 0.000 1 559 53 53 ASN HB2 H 2.919 0.000 2 560 53 53 ASN HB3 H 2.998 0.000 2 561 53 53 ASN HD21 H 7.844 0.001 2 562 53 53 ASN HD22 H 6.796 0.001 2 563 53 53 ASN C C 176.890 0.000 1 564 53 53 ASN CA C 55.332 0.000 1 565 53 53 ASN CB C 38.154 0.002 1 566 53 53 ASN CG C 176.328 0.013 1 567 53 53 ASN N N 115.368 0.000 1 568 53 53 ASN ND2 N 112.091 0.000 1 569 54 54 GLU H H 7.625 0.000 1 570 54 54 GLU HA H 4.250 0.000 1 571 54 54 GLU HB2 H 2.162 0.000 2 572 54 54 GLU HB3 H 2.207 0.000 2 573 54 54 GLU HG2 H 2.311 0.000 2 574 54 54 GLU HG3 H 2.384 0.000 2 575 54 54 GLU C C 177.019 0.000 1 576 54 54 GLU CA C 57.687 0.000 1 577 54 54 GLU CB C 30.093 0.001 1 578 54 54 GLU CG C 35.700 0.001 1 579 54 54 GLU N N 117.437 0.000 1 580 55 55 ILE H H 7.496 0.000 1 581 55 55 ILE HA H 3.901 0.000 1 582 55 55 ILE HB H 1.606 0.000 1 583 55 55 ILE HG12 H 0.886 0.000 2 584 55 55 ILE HG13 H 1.896 0.000 2 585 55 55 ILE HG2 H 0.909 0.000 . 586 55 55 ILE HD1 H 0.737 0.000 . 587 55 55 ILE C C 176.027 0.000 1 588 55 55 ILE CA C 62.637 0.000 1 589 55 55 ILE CB C 40.036 0.000 1 590 55 55 ILE CG1 C 27.494 0.002 1 591 55 55 ILE CG2 C 19.162 0.000 1 592 55 55 ILE CD1 C 13.888 0.000 1 593 55 55 ILE N N 117.098 0.000 1 594 56 56 ASP H H 8.329 0.000 1 595 56 56 ASP HA H 4.417 0.000 1 596 56 56 ASP HB2 H 2.462 0.000 2 597 56 56 ASP HB3 H 2.807 0.000 2 598 56 56 ASP C C 175.761 0.000 1 599 56 56 ASP CA C 54.407 0.000 1 600 56 56 ASP CB C 41.233 0.005 1 601 56 56 ASP N N 118.367 0.000 1 602 57 57 VAL H H 8.116 0.000 1 603 57 57 VAL HA H 4.006 0.000 1 604 57 57 VAL HB H 2.177 0.000 1 605 57 57 VAL HG1 H 0.936 0.000 . 606 57 57 VAL HG2 H 1.076 0.000 . 607 57 57 VAL C C 177.253 0.000 1 608 57 57 VAL CA C 64.225 0.000 1 609 57 57 VAL CB C 33.186 0.000 1 610 57 57 VAL CG1 C 21.112 0.000 2 611 57 57 VAL CG2 C 21.501 0.000 2 612 57 57 VAL N N 126.262 0.000 1 613 58 58 ASP H H 8.356 0.000 1 614 58 58 ASP HA H 4.572 0.000 1 615 58 58 ASP HB2 H 2.673 0.000 2 616 58 58 ASP HB3 H 2.964 0.000 2 617 58 58 ASP C C 177.670 0.000 1 618 58 58 ASP CA C 53.805 0.000 1 619 58 58 ASP CB C 39.993 0.009 1 620 58 58 ASP N N 116.896 0.000 1 621 59 59 GLY H H 7.622 0.000 1 622 59 59 GLY HA2 H 3.742 0.000 . 623 59 59 GLY HA3 H 3.988 0.000 2 624 59 59 GLY C C 174.661 0.000 1 625 59 59 GLY CA C 47.079 0.001 1 626 59 59 GLY N N 107.989 0.000 1 627 60 60 ASN H H 8.096 0.000 1 628 60 60 ASN HA H 4.542 0.000 1 629 60 60 ASN HB2 H 2.679 0.000 2 630 60 60 ASN HB3 H 3.198 0.000 2 631 60 60 ASN HD21 H 9.034 0.002 2 632 60 60 ASN HD22 H 7.699 0.001 2 633 60 60 ASN C C 175.787 0.000 1 634 60 60 ASN CA C 52.283 0.000 1 635 60 60 ASN CB C 37.184 0.004 1 636 60 60 ASN CG C 179.035 0.009 1 637 60 60 ASN N N 118.703 0.000 1 638 60 60 ASN ND2 N 118.076 0.001 1 639 61 61 HIS H H 9.998 0.000 1 640 61 61 HIS HA H 3.868 0.000 1 641 61 61 HIS HB2 H 3.403 0.000 2 642 61 61 HIS HB3 H 3.551 0.000 2 643 61 61 HIS C C 172.407 0.000 1 644 61 61 HIS CA C 56.428 0.000 1 645 61 61 HIS CB C 26.973 0.002 1 646 61 61 HIS N N 117.475 0.000 1 647 62 62 GLN H H 7.541 0.000 1 648 62 62 GLN HA H 4.809 0.000 1 649 62 62 GLN HB2 H 1.770 0.000 2 650 62 62 GLN HB3 H 1.988 0.000 2 651 62 62 GLN HG2 H 2.148 0.000 2 652 62 62 GLN HG3 H 2.269 0.000 2 653 62 62 GLN HE21 H 7.147 0.000 2 654 62 62 GLN HE22 H 6.623 0.000 2 655 62 62 GLN C C 174.654 0.000 1 656 62 62 GLN CA C 53.808 0.000 1 657 62 62 GLN CB C 32.125 0.002 1 658 62 62 GLN CG C 33.424 0.003 1 659 62 62 GLN CD C 180.011 0.010 1 660 62 62 GLN N N 112.629 0.000 1 661 62 62 GLN NE2 N 110.320 0.000 1 662 63 63 ILE H H 9.312 0.000 1 663 63 63 ILE HA H 5.046 0.000 1 664 63 63 ILE HB H 2.128 0.000 1 665 63 63 ILE HG12 H 0.903 0.000 2 666 63 63 ILE HG13 H 1.676 0.000 2 667 63 63 ILE HG2 H 1.114 0.000 . 668 63 63 ILE HD1 H 0.871 0.000 . 669 63 63 ILE C C 176.626 0.000 1 670 63 63 ILE CA C 59.893 0.000 1 671 63 63 ILE CB C 39.180 0.000 1 672 63 63 ILE CG1 C 27.124 0.002 1 673 63 63 ILE CG2 C 18.591 0.000 1 674 63 63 ILE CD1 C 13.953 0.000 1 675 63 63 ILE N N 123.800 0.000 1 676 64 64 GLU H H 8.846 0.000 1 677 64 64 GLU HA H 4.976 0.000 1 678 64 64 GLU HB2 H 2.034 0.000 2 679 64 64 GLU HB3 H 2.364 0.000 2 680 64 64 GLU HG2 H 2.294 0.000 2 681 64 64 GLU HG3 H 2.597 0.000 2 682 64 64 GLU C C 178.001 0.000 1 683 64 64 GLU CA C 57.720 0.000 1 684 64 64 GLU CB C 31.228 0.012 1 685 64 64 GLU CG C 39.389 0.006 1 686 64 64 GLU N N 128.941 0.000 1 687 65 65 PHE H H 9.488 0.000 1 688 65 65 PHE HA H 3.526 0.000 1 689 65 65 PHE HB2 H 2.212 0.000 2 690 65 65 PHE HB3 H 2.627 0.000 2 691 65 65 PHE HD1 H 6.697 0.005 3 692 65 65 PHE HD2 H 6.697 0.005 3 693 65 65 PHE HE1 H 7.129 0.000 3 694 65 65 PHE HE2 H 7.129 0.000 3 695 65 65 PHE HZ H 7.372 0.000 1 696 65 65 PHE C C 176.981 0.000 1 697 65 65 PHE CA C 62.264 0.000 1 698 65 65 PHE CB C 37.824 0.020 1 699 65 65 PHE CD1 C 131.764 0.000 3 700 65 65 PHE CE1 C 130.529 0.000 3 701 65 65 PHE CZ C 129.728 0.000 1 702 65 65 PHE N N 124.119 0.000 1 703 66 66 SER H H 8.972 0.000 1 704 66 66 SER HA H 3.667 0.000 1 705 66 66 SER HB2 H 3.812 0.000 2 706 66 66 SER HB3 H 3.901 0.000 2 707 66 66 SER C C 177.385 0.000 1 708 66 66 SER CA C 61.503 0.000 1 709 66 66 SER CB C 61.285 0.007 1 710 66 66 SER N N 112.445 0.000 1 711 67 67 GLU H H 6.799 0.000 1 712 67 67 GLU HA H 4.120 0.000 1 713 67 67 GLU HB2 H 2.257 0.000 2 714 67 67 GLU HB3 H 2.753 0.000 2 715 67 67 GLU HG2 H 2.444 0.000 2 716 67 67 GLU HG3 H 2.536 0.000 2 717 67 67 GLU C C 178.567 0.000 1 718 67 67 GLU CA C 57.843 0.000 1 719 67 67 GLU CB C 29.249 0.003 1 720 67 67 GLU CG C 36.395 0.008 1 721 67 67 GLU N N 122.775 0.000 1 722 68 68 PHE H H 8.176 0.000 1 723 68 68 PHE HA H 3.831 0.000 1 724 68 68 PHE HB2 H 2.964 0.000 2 725 68 68 PHE HB3 H 3.364 0.000 2 726 68 68 PHE HD1 H 6.816 0.005 3 727 68 68 PHE HD2 H 6.816 0.005 3 728 68 68 PHE HE1 H 6.910 0.000 3 729 68 68 PHE HE2 H 6.910 0.000 3 730 68 68 PHE HZ H 7.061 0.000 1 731 68 68 PHE C C 175.936 0.000 1 732 68 68 PHE CA C 61.116 0.000 1 733 68 68 PHE CB C 40.215 0.014 1 734 68 68 PHE CD1 C 131.607 0.000 3 735 68 68 PHE CE1 C 131.324 0.000 3 736 68 68 PHE CZ C 129.453 0.000 1 737 68 68 PHE N N 123.231 0.000 1 738 69 69 LEU H H 8.626 0.000 1 739 69 69 LEU HA H 3.166 0.000 1 740 69 69 LEU HB2 H 0.910 0.000 2 741 69 69 LEU HB3 H 1.109 0.000 2 742 69 69 LEU HG H 0.902 0.000 1 743 69 69 LEU HD1 H 0.509 0.000 . 744 69 69 LEU HD2 H 0.398 0.000 . 745 69 69 LEU C C 179.074 0.000 1 746 69 69 LEU CA C 57.132 0.000 1 747 69 69 LEU CB C 41.266 0.000 1 748 69 69 LEU CG C 25.849 0.000 1 749 69 69 LEU CD1 C 24.186 0.000 2 750 69 69 LEU CD2 C 24.375 0.000 2 751 69 69 LEU N N 118.554 0.000 1 752 70 70 ALA H H 7.322 0.000 1 753 70 70 ALA HA H 3.885 0.000 1 754 70 70 ALA HB H 1.396 0.000 . 755 70 70 ALA C C 179.914 0.000 1 756 70 70 ALA CA C 54.970 0.000 1 757 70 70 ALA CB C 17.777 0.000 1 758 70 70 ALA N N 120.878 0.000 1 759 71 71 LEU H H 7.219 0.000 1 760 71 71 LEU HA H 3.928 0.000 1 761 71 71 LEU HB2 H 1.431 0.000 2 762 71 71 LEU HB3 H 1.826 0.000 2 763 71 71 LEU HG H 1.241 0.000 1 764 71 71 LEU HD1 H 0.412 0.000 . 765 71 71 LEU HD2 H 0.675 0.000 . 766 71 71 LEU C C 178.009 0.000 1 767 71 71 LEU CA C 57.744 0.000 1 768 71 71 LEU CB C 41.412 0.003 1 769 71 71 LEU CG C 26.839 0.000 1 770 71 71 LEU CD1 C 25.252 0.000 2 771 71 71 LEU CD2 C 23.220 0.000 2 772 71 71 LEU N N 118.871 0.000 1 773 72 72 MET H H 7.486 0.000 1 774 72 72 MET HA H 4.165 0.000 1 775 72 72 MET HB2 H 1.216 0.000 2 776 72 72 MET HB3 H 1.589 0.000 2 777 72 72 MET HG2 H 1.571 0.000 2 778 72 72 MET HG3 H 1.643 0.000 2 779 72 72 MET HE H 1.255 0.000 . 780 72 72 MET CA C 55.413 0.000 1 781 72 72 MET CB C 31.199 0.000 1 782 72 72 MET CG C 32.087 0.009 1 783 72 72 MET CE C 17.828 0.000 1 784 72 72 MET N N 113.480 0.000 1 785 73 73 SER H H 7.699 0.000 1 786 73 73 SER HA H 4.337 0.000 1 787 73 73 SER HB2 H 3.764 0.000 2 788 73 73 SER HB3 H 3.764 0.000 2 789 73 73 SER C C 174.241 0.000 1 790 73 73 SER CA C 59.132 0.024 1 791 73 73 SER CB C 63.649 0.000 1 792 74 74 ARG H H 7.400 0.000 1 793 74 74 ARG HA H 4.211 0.000 1 794 74 74 ARG HB2 H 1.863 0.000 2 795 74 74 ARG HB3 H 1.863 0.000 2 796 74 74 ARG HG2 H 1.627 0.000 2 797 74 74 ARG HG3 H 1.776 0.000 2 798 74 74 ARG HD2 H 3.135 0.000 2 799 74 74 ARG HD3 H 3.135 0.000 2 800 74 74 ARG HE H 7.285 0.000 1 801 74 74 ARG C C 175.638 0.000 1 802 74 74 ARG CA C 56.850 0.000 1 803 74 74 ARG CB C 30.672 0.000 1 804 74 74 ARG CG C 27.251 0.001 1 805 74 74 ARG CD C 43.901 0.000 1 806 74 74 ARG CZ C 159.678 0.000 1 807 74 74 ARG N N 121.213 0.000 1 808 74 74 ARG NE N 84.292 0.000 1 809 75 75 GLN H H 8.090 0.000 1 810 75 75 GLN HB2 H 1.970 0.000 2 811 75 75 GLN HB3 H 2.105 0.000 2 812 75 75 GLN HG2 H 2.360 0.000 2 813 75 75 GLN HG3 H 2.360 0.000 2 814 75 75 GLN HE21 H 7.500 0.001 2 815 75 75 GLN HE22 H 6.954 0.001 2 816 75 75 GLN CB C 29.315 0.002 1 817 75 75 GLN CG C 34.146 0.000 1 818 75 75 GLN CD C 180.008 0.001 1 819 75 75 GLN N N 118.914 0.000 1 820 75 75 GLN NE2 N 111.169 0.001 1 821 77 77 LYS HA H 4.387 0.000 1 822 77 77 LYS HB2 H 1.750 0.000 2 823 77 77 LYS HB3 H 1.857 0.000 2 824 77 77 LYS HG2 H 1.389 0.000 2 825 77 77 LYS HG3 H 1.444 0.000 2 826 77 77 LYS HD2 H 1.678 0.000 2 827 77 77 LYS HD3 H 1.678 0.000 2 828 77 77 LYS HE2 H 2.991 0.000 2 829 77 77 LYS HE3 H 2.991 0.000 2 830 77 77 LYS C C 176.410 0.000 1 831 77 77 LYS CA C 56.042 0.000 1 832 77 77 LYS CB C 33.157 0.000 1 833 77 77 LYS CG C 24.834 0.000 1 834 77 77 LYS CD C 29.064 0.000 1 835 77 77 LYS CE C 42.139 0.000 1 836 78 78 SER H H 8.332 0.000 1 837 78 78 SER HA H 4.422 0.000 1 838 78 78 SER HB2 H 3.882 0.000 2 839 78 78 SER HB3 H 3.882 0.000 2 840 78 78 SER C C 174.436 0.000 1 841 78 78 SER CA C 58.366 0.000 1 842 78 78 SER CB C 63.855 0.000 1 843 78 78 SER N N 116.257 0.000 1 844 79 79 ASN H H 8.548 0.000 1 845 79 79 ASN HA H 4.727 0.000 1 846 79 79 ASN HB2 H 2.810 0.000 2 847 79 79 ASN HB3 H 2.872 0.000 2 848 79 79 ASN HD21 H 7.651 0.001 2 849 79 79 ASN HD22 H 6.943 0.001 2 850 79 79 ASN C C 174.966 0.000 1 851 79 79 ASN CA C 53.467 0.000 1 852 79 79 ASN CB C 38.869 0.000 1 853 79 79 ASN CG C 177.062 0.009 1 854 79 79 ASN N N 120.267 0.000 1 855 79 79 ASN ND2 N 113.002 0.000 1 856 80 80 ASP H H 8.325 0.000 1 857 80 80 ASP HA H 4.617 0.000 1 858 80 80 ASP HB2 H 2.674 0.000 2 859 80 80 ASP HB3 H 2.747 0.000 2 860 80 80 ASP C C 176.412 0.000 1 861 80 80 ASP CA C 54.710 0.000 1 862 80 80 ASP CB C 41.223 0.005 1 863 80 80 ASP N N 119.659 0.000 1 864 81 81 SER H H 8.256 0.000 1 865 81 81 SER HA H 4.414 0.000 1 866 81 81 SER HB2 H 3.888 0.000 2 867 81 81 SER HB3 H 3.927 0.000 2 868 81 81 SER C C 174.733 0.000 1 869 81 81 SER CA C 59.183 0.000 1 870 81 81 SER CB C 63.784 0.006 1 871 81 81 SER N N 115.425 0.000 1 872 82 82 GLU H H 8.375 0.000 1 873 82 82 GLU HA H 4.323 0.000 1 874 82 82 GLU HB2 H 2.015 0.000 2 875 82 82 GLU HB3 H 2.106 0.000 2 876 82 82 GLU HG2 H 2.230 0.000 2 877 82 82 GLU HG3 H 2.293 0.000 2 878 82 82 GLU C C 176.385 0.000 1 879 82 82 GLU CA C 56.728 0.000 1 880 82 82 GLU CB C 29.872 0.004 1 881 82 82 GLU CG C 36.328 0.002 1 882 82 82 GLU N N 121.456 0.000 1 883 83 83 GLN H H 8.233 0.000 1 884 83 83 GLN HA H 4.305 0.000 1 885 83 83 GLN HB2 H 2.025 0.000 2 886 83 83 GLN HB3 H 2.065 0.000 2 887 83 83 GLN HG2 H 2.342 0.000 2 888 83 83 GLN HG3 H 2.342 0.000 2 889 83 83 GLN HE21 H 7.601 0.001 2 890 83 83 GLN HE22 H 6.830 0.001 2 891 83 83 GLN C C 176.054 0.000 1 892 83 83 GLN CA C 56.147 0.000 1 893 83 83 GLN CB C 29.303 0.000 1 894 83 83 GLN CG C 33.883 0.000 1 895 83 83 GLN CD C 180.157 0.009 1 896 83 83 GLN N N 120.069 0.000 1 897 83 83 GLN NE2 N 112.117 0.001 1 898 84 84 GLU H H 8.567 0.000 1 899 84 84 GLU HA H 4.291 0.000 1 900 84 84 GLU HB2 H 2.017 0.000 2 901 84 84 GLU HB3 H 2.017 0.000 2 902 84 84 GLU HG2 H 2.301 0.000 2 903 84 84 GLU HG3 H 2.301 0.000 2 904 84 84 GLU C C 177.528 0.000 1 905 84 84 GLU CA C 57.198 0.000 1 906 84 84 GLU CB C 30.113 0.000 1 907 84 84 GLU CG C 36.260 0.000 1 908 84 84 GLU N N 122.390 0.000 1 909 85 85 LEU H H 8.434 0.000 1 910 85 85 LEU HA H 4.195 0.000 1 911 85 85 LEU HB2 H 1.529 0.000 2 912 85 85 LEU HB3 H 1.657 0.000 2 913 85 85 LEU HG H 1.662 0.000 1 914 85 85 LEU HD1 H 0.839 0.000 . 915 85 85 LEU HD2 H 0.880 0.000 . 916 85 85 LEU CA C 56.517 0.000 1 917 85 85 LEU CB C 42.416 0.008 1 918 85 85 LEU CG C 27.055 0.000 1 919 85 85 LEU CD1 C 24.509 0.000 2 920 85 85 LEU CD2 C 25.081 0.000 2 921 85 85 LEU N N 122.788 0.000 1 922 86 86 LEU H H 8.037 0.000 1 923 86 86 LEU HA H 4.157 0.000 1 924 86 86 LEU HB2 H 1.655 0.000 2 925 86 86 LEU HB3 H 1.655 0.000 2 926 86 86 LEU HG H 1.658 0.000 1 927 86 86 LEU HD1 H 0.773 0.000 . 928 86 86 LEU HD2 H 0.888 0.000 . 929 86 86 LEU CA C 56.119 0.000 1 930 86 86 LEU CB C 41.558 0.000 1 931 86 86 LEU CG C 27.115 0.000 1 932 86 86 LEU CD1 C 23.613 0.000 2 933 86 86 LEU CD2 C 24.488 0.000 2 934 86 86 LEU N N 119.558 0.000 1 935 87 87 GLU H H 8.192 0.000 1 936 87 87 GLU HA H 3.923 0.000 1 937 87 87 GLU HB2 H 2.082 0.000 2 938 87 87 GLU HB3 H 2.168 0.000 2 939 87 87 GLU HG2 H 2.348 0.000 2 940 87 87 GLU HG3 H 2.348 0.000 2 941 87 87 GLU CA C 59.547 0.000 1 942 87 87 GLU CB C 29.343 0.004 1 943 87 87 GLU CG C 35.975 0.000 1 944 87 87 GLU N N 121.323 0.000 1 945 88 88 ALA H H 8.363 0.000 1 946 88 88 ALA HA H 4.076 0.000 1 947 88 88 ALA HB H 1.298 0.000 . 948 88 88 ALA C C 178.281 0.000 1 949 88 88 ALA CA C 54.481 0.000 1 950 88 88 ALA CB C 18.810 0.000 1 951 88 88 ALA N N 119.942 0.000 1 952 89 89 PHE H H 7.855 0.000 1 953 89 89 PHE HA H 4.489 0.000 1 954 89 89 PHE HB2 H 3.174 0.000 2 955 89 89 PHE HB3 H 3.492 0.000 2 956 89 89 PHE HD1 H 7.284 0.001 3 957 89 89 PHE HD2 H 7.284 0.001 3 958 89 89 PHE HE1 H 7.145 0.000 3 959 89 89 PHE HE2 H 7.145 0.000 3 960 89 89 PHE HZ H 7.006 0.000 1 961 89 89 PHE C C 176.632 0.000 1 962 89 89 PHE CA C 58.478 0.000 1 963 89 89 PHE CB C 38.642 0.001 1 964 89 89 PHE CD1 C 130.672 0.000 3 965 89 89 PHE CE1 C 130.553 0.000 3 966 89 89 PHE CZ C 128.359 0.000 1 967 89 89 PHE N N 111.807 0.000 1 968 90 90 LYS H H 7.957 0.000 1 969 90 90 LYS HA H 3.998 0.000 1 970 90 90 LYS HB2 H 1.988 0.000 2 971 90 90 LYS HB3 H 1.988 0.000 2 972 90 90 LYS HG2 H 1.558 0.000 2 973 90 90 LYS HG3 H 1.608 0.000 2 974 90 90 LYS HD2 H 1.745 0.000 2 975 90 90 LYS HD3 H 1.745 0.000 2 976 90 90 LYS HE2 H 2.965 0.000 2 977 90 90 LYS HE3 H 3.019 0.000 2 978 90 90 LYS C C 178.490 0.000 1 979 90 90 LYS CA C 59.994 0.000 1 980 90 90 LYS CB C 31.914 0.000 1 981 90 90 LYS CG C 25.930 0.004 1 982 90 90 LYS CD C 29.608 0.000 1 983 90 90 LYS CE C 42.034 0.000 1 984 90 90 LYS N N 120.375 0.000 1 985 91 91 VAL H H 7.389 0.000 1 986 91 91 VAL HA H 3.874 0.000 1 987 91 91 VAL HB H 1.987 0.000 1 988 91 91 VAL HG1 H 0.470 0.000 . 989 91 91 VAL HG2 H 0.697 0.000 . 990 91 91 VAL C C 175.413 0.000 1 991 91 91 VAL CA C 63.693 0.000 1 992 91 91 VAL CB C 31.234 0.000 1 993 91 91 VAL CG1 C 20.153 0.000 2 994 91 91 VAL CG2 C 20.765 0.000 2 995 91 91 VAL N N 116.643 0.000 1 996 92 92 PHE H H 7.534 0.000 1 997 92 92 PHE HA H 4.520 0.000 1 998 92 92 PHE HB2 H 3.057 0.000 2 999 92 92 PHE HB3 H 3.289 0.000 2 1000 92 92 PHE HD1 H 7.419 0.006 3 1001 92 92 PHE HD2 H 7.419 0.006 3 1002 92 92 PHE HE1 H 6.936 0.000 3 1003 92 92 PHE HE2 H 6.936 0.000 3 1004 92 92 PHE HZ H 6.929 0.000 1 1005 92 92 PHE CA C 59.175 0.000 1 1006 92 92 PHE CB C 40.234 0.009 1 1007 92 92 PHE CD1 C 131.800 0.000 3 1008 92 92 PHE CE1 C 130.812 0.000 3 1009 92 92 PHE CZ C 129.016 0.000 1 1010 92 92 PHE N N 115.769 0.000 1 1011 93 93 ASP H H 7.543 0.000 1 1012 93 93 ASP HA H 4.858 0.000 1 1013 93 93 ASP HB2 H 2.233 0.000 2 1014 93 93 ASP HB3 H 3.018 0.000 2 1015 93 93 ASP C C 177.421 0.000 1 1016 93 93 ASP CA C 52.466 0.000 1 1017 93 93 ASP CB C 38.980 0.008 1 1018 93 93 ASP N N 115.397 0.000 1 1019 94 94 LYS H H 7.873 0.000 1 1020 94 94 LYS HA H 4.079 0.000 1 1021 94 94 LYS HB2 H 1.869 0.000 2 1022 94 94 LYS HB3 H 1.946 0.000 2 1023 94 94 LYS HG2 H 1.533 0.000 2 1024 94 94 LYS HG3 H 1.580 0.000 2 1025 94 94 LYS HD2 H 1.693 0.000 2 1026 94 94 LYS HD3 H 1.693 0.000 2 1027 94 94 LYS HE2 H 2.894 0.000 2 1028 94 94 LYS HE3 H 2.958 0.000 2 1029 94 94 LYS C C 177.856 0.000 1 1030 94 94 LYS CA C 57.930 0.000 1 1031 94 94 LYS CB C 32.394 0.002 1 1032 94 94 LYS CG C 23.814 0.003 1 1033 94 94 LYS CD C 27.980 0.000 1 1034 94 94 LYS CE C 41.647 0.008 1 1035 94 94 LYS N N 125.591 0.000 1 1036 95 95 ASN H H 8.272 0.000 1 1037 95 95 ASN HA H 4.797 0.000 1 1038 95 95 ASN HB2 H 2.913 0.000 2 1039 95 95 ASN HB3 H 3.319 0.000 2 1040 95 95 ASN HD21 H 7.987 0.002 2 1041 95 95 ASN HD22 H 6.682 0.001 2 1042 95 95 ASN C C 176.619 0.000 1 1043 95 95 ASN CA C 51.910 0.000 1 1044 95 95 ASN CB C 37.276 0.001 1 1045 95 95 ASN CG C 178.182 0.011 1 1046 95 95 ASN N N 112.796 0.000 1 1047 95 95 ASN ND2 N 112.993 0.001 1 1048 96 96 GLY H H 7.654 0.000 1 1049 96 96 GLY HA2 H 3.853 0.000 . 1050 96 96 GLY HA3 H 3.891 0.000 2 1051 96 96 GLY C C 174.799 0.000 1 1052 96 96 GLY CA C 47.571 0.001 1 1053 96 96 GLY N N 109.132 0.000 1 1054 97 97 ASP H H 8.090 0.000 1 1055 97 97 ASP HA H 4.530 0.000 1 1056 97 97 ASP HB2 H 2.471 0.000 2 1057 97 97 ASP HB3 H 3.118 0.000 2 1058 97 97 ASP C C 177.137 0.000 1 1059 97 97 ASP CA C 53.392 0.000 1 1060 97 97 ASP CB C 40.389 0.002 1 1061 97 97 ASP N N 118.796 0.000 1 1062 98 98 GLY H H 10.329 0.000 1 1063 98 98 GLY HA2 H 3.472 0.000 . 1064 98 98 GLY HA3 H 4.235 0.000 2 1065 98 98 GLY C C 172.142 0.000 1 1066 98 98 GLY CA C 45.724 0.004 1 1067 98 98 GLY N N 112.962 0.000 1 1068 99 99 LEU H H 8.000 0.000 1 1069 99 99 LEU HA H 4.762 0.000 1 1070 99 99 LEU HB2 H 1.443 0.000 2 1071 99 99 LEU HB3 H 1.587 0.000 2 1072 99 99 LEU HG H 1.420 0.000 1 1073 99 99 LEU HD1 H 0.817 0.000 . 1074 99 99 LEU HD2 H 0.813 0.000 . 1075 99 99 LEU C C 176.162 0.000 1 1076 99 99 LEU CA C 52.824 0.000 1 1077 99 99 LEU CB C 44.782 0.000 1 1078 99 99 LEU CG C 26.746 0.000 1 1079 99 99 LEU CD1 C 25.222 0.000 2 1080 99 99 LEU CD2 C 23.945 0.000 2 1081 99 99 LEU N N 119.691 0.000 1 1082 100 100 ILE H H 9.491 0.000 1 1083 100 100 ILE HA H 4.674 0.000 1 1084 100 100 ILE HB H 2.009 0.000 1 1085 100 100 ILE HG12 H 0.940 0.000 2 1086 100 100 ILE HG13 H 1.574 0.000 2 1087 100 100 ILE HG2 H 0.916 0.000 . 1088 100 100 ILE HD1 H 0.981 0.000 . 1089 100 100 ILE C C 175.006 0.000 1 1090 100 100 ILE CA C 60.420 0.000 1 1091 100 100 ILE CB C 37.811 0.000 1 1092 100 100 ILE CG1 C 27.893 0.019 1 1093 100 100 ILE CG2 C 19.193 0.000 1 1094 100 100 ILE CD1 C 14.269 0.000 1 1095 100 100 ILE N N 127.464 0.000 1 1096 101 101 SER H H 9.058 0.000 1 1097 101 101 SER HA H 4.770 0.000 1 1098 101 101 SER HB2 H 3.954 0.000 2 1099 101 101 SER HB3 H 4.313 0.000 2 1100 101 101 SER C C 174.847 0.000 1 1101 101 101 SER CA C 55.854 0.000 1 1102 101 101 SER CB C 65.994 0.002 1 1103 101 101 SER N N 123.104 0.000 1 1104 102 102 ALA H H 8.587 0.000 1 1105 102 102 ALA HA H 3.616 0.000 1 1106 102 102 ALA HB H 0.598 0.000 . 1107 102 102 ALA C C 179.388 0.000 1 1108 102 102 ALA CA C 55.724 0.000 1 1109 102 102 ALA CB C 17.315 0.000 1 1110 102 102 ALA N N 124.316 0.000 1 1111 103 103 ALA H H 8.266 0.000 1 1112 103 103 ALA HA H 4.000 0.000 1 1113 103 103 ALA HB H 1.409 0.000 . 1114 103 103 ALA C C 181.188 0.000 1 1115 103 103 ALA CA C 55.058 0.000 1 1116 103 103 ALA CB C 18.389 0.000 1 1117 103 103 ALA N N 118.346 0.000 1 1118 104 104 GLU H H 7.928 0.000 1 1119 104 104 GLU HA H 4.056 0.000 1 1120 104 104 GLU HB2 H 2.621 0.000 2 1121 104 104 GLU HB3 H 2.879 0.000 2 1122 104 104 GLU HG2 H 2.411 0.000 2 1123 104 104 GLU HG3 H 2.613 0.000 2 1124 104 104 GLU C C 178.762 0.000 1 1125 104 104 GLU CA C 59.968 0.000 1 1126 104 104 GLU CB C 28.911 0.002 1 1127 104 104 GLU CG C 38.398 0.012 1 1128 104 104 GLU N N 120.568 0.000 1 1129 105 105 LEU H H 7.926 0.000 1 1130 105 105 LEU HA H 4.029 0.000 1 1131 105 105 LEU HB2 H 1.489 0.000 2 1132 105 105 LEU HB3 H 2.064 0.000 2 1133 105 105 LEU HG H 1.716 0.000 1 1134 105 105 LEU HD1 H 0.543 0.000 . 1135 105 105 LEU HD2 H 0.955 0.000 . 1136 105 105 LEU C C 178.497 0.000 1 1137 105 105 LEU CA C 58.453 0.000 1 1138 105 105 LEU CB C 43.192 0.003 1 1139 105 105 LEU CG C 26.694 0.000 1 1140 105 105 LEU CD1 C 24.099 0.000 2 1141 105 105 LEU CD2 C 26.014 0.000 2 1142 105 105 LEU N N 117.903 0.000 1 1143 106 106 LYS H H 8.337 0.000 1 1144 106 106 LYS HA H 3.799 0.000 1 1145 106 106 LYS HB2 H 1.855 0.000 2 1146 106 106 LYS HB3 H 1.908 0.000 2 1147 106 106 LYS HG2 H 1.312 0.000 2 1148 106 106 LYS HG3 H 1.574 0.000 2 1149 106 106 LYS HD2 H 1.640 0.000 2 1150 106 106 LYS HD3 H 1.730 0.000 2 1151 106 106 LYS HE2 H 2.861 0.000 2 1152 106 106 LYS HE3 H 2.914 0.000 2 1153 106 106 LYS C C 179.102 0.000 1 1154 106 106 LYS CA C 60.172 0.000 1 1155 106 106 LYS CB C 32.610 0.002 1 1156 106 106 LYS CG C 25.696 0.000 1 1157 106 106 LYS CD C 29.640 0.000 1 1158 106 106 LYS CE C 41.645 0.002 1 1159 106 106 LYS N N 115.836 0.000 1 1160 107 107 HIS H H 8.502 0.000 1 1161 107 107 HIS HA H 4.254 0.000 1 1162 107 107 HIS HB2 H 3.313 0.000 2 1163 107 107 HIS HB3 H 3.313 0.000 2 1164 107 107 HIS HD2 H 6.900 0.001 1 1165 107 107 HIS C C 178.167 0.000 1 1166 107 107 HIS CA C 59.928 0.000 1 1167 107 107 HIS CB C 30.584 0.033 1 1168 107 107 HIS CD2 C 119.464 0.000 1 1169 107 107 HIS N N 119.620 0.000 1 1170 108 108 VAL H H 8.348 0.000 1 1171 108 108 VAL HA H 3.656 0.000 1 1172 108 108 VAL HB H 2.369 0.000 1 1173 108 108 VAL HG1 H 0.874 0.000 . 1174 108 108 VAL HG2 H 1.342 0.000 . 1175 108 108 VAL C C 178.608 0.000 1 1176 108 108 VAL CA C 66.356 0.000 1 1177 108 108 VAL CB C 32.315 0.000 1 1178 108 108 VAL CG1 C 22.197 0.000 2 1179 108 108 VAL CG2 C 23.440 0.000 2 1180 108 108 VAL N N 118.595 0.000 1 1181 109 109 LEU H H 8.251 0.000 1 1182 109 109 LEU HA H 4.144 0.000 1 1183 109 109 LEU HB2 H 1.449 0.000 2 1184 109 109 LEU HB3 H 1.924 0.000 2 1185 109 109 LEU HG H 1.901 0.000 1 1186 109 109 LEU HD1 H 0.657 0.000 . 1187 109 109 LEU HD2 H 0.663 0.000 . 1188 109 109 LEU C C 179.267 0.000 1 1189 109 109 LEU CA C 57.454 0.000 1 1190 109 109 LEU CB C 42.103 0.004 1 1191 109 109 LEU CG C 27.758 0.000 1 1192 109 109 LEU CD1 C 26.627 0.000 2 1193 109 109 LEU CD2 C 23.032 0.000 2 1194 109 109 LEU N N 116.755 0.000 1 1195 110 110 THR H H 8.085 0.000 1 1196 110 110 THR HA H 4.256 0.000 1 1197 110 110 THR HB H 4.337 0.000 1 1198 110 110 THR HG2 H 1.285 0.000 . 1199 110 110 THR C C 175.897 0.000 1 1200 110 110 THR CA C 64.465 0.000 1 1201 110 110 THR CB C 69.431 0.000 1 1202 110 110 THR CG2 C 21.523 0.000 1 1203 110 110 THR N N 111.046 0.000 1 1204 111 111 SER H H 7.681 0.000 1 1205 111 111 SER HA H 4.406 0.000 1 1206 111 111 SER HB2 H 3.847 0.000 2 1207 111 111 SER HB3 H 3.903 0.000 2 1208 111 111 SER C C 175.051 0.000 1 1209 111 111 SER CA C 59.968 0.000 1 1210 111 111 SER CB C 63.391 0.001 1 1211 111 111 SER N N 117.074 0.000 1 1212 112 112 ILE H H 7.444 0.000 1 1213 112 112 ILE HA H 4.091 0.000 1 1214 112 112 ILE HB H 1.931 0.000 1 1215 112 112 ILE HG12 H 1.193 0.000 2 1216 112 112 ILE HG13 H 1.588 0.000 2 1217 112 112 ILE HG2 H 0.921 0.000 . 1218 112 112 ILE HD1 H 0.850 0.000 . 1219 112 112 ILE C C 177.040 0.000 1 1220 112 112 ILE CA C 62.524 0.000 1 1221 112 112 ILE CB C 38.344 0.000 1 1222 112 112 ILE CG1 C 27.489 0.001 1 1223 112 112 ILE CG2 C 17.660 0.000 1 1224 112 112 ILE CD1 C 13.837 0.000 1 1225 112 112 ILE N N 119.783 0.000 1 1226 113 113 GLY H H 8.148 0.000 1 1227 113 113 GLY HA2 H 3.957 0.000 2 1228 113 113 GLY HA3 H 3.957 0.000 2 1229 113 113 GLY C C 174.442 0.000 1 1230 113 113 GLY CA C 45.643 0.000 1 1231 113 113 GLY N N 110.432 0.000 1 1232 114 114 GLU H H 8.092 0.000 1 1233 114 114 GLU HA H 4.266 0.000 1 1234 114 114 GLU HB2 H 1.967 0.000 2 1235 114 114 GLU HB3 H 2.052 0.000 2 1236 114 114 GLU HG2 H 2.231 0.000 2 1237 114 114 GLU HG3 H 2.296 0.000 2 1238 114 114 GLU C C 176.556 0.000 1 1239 114 114 GLU CA C 56.773 0.000 1 1240 114 114 GLU CB C 30.290 0.003 1 1241 114 114 GLU CG C 36.197 0.000 1 1242 114 114 GLU N N 120.374 0.000 1 1243 115 115 LYS H H 8.221 0.000 1 1244 115 115 LYS HA H 4.335 0.000 1 1245 115 115 LYS HB2 H 1.791 0.000 2 1246 115 115 LYS HB3 H 1.854 0.000 2 1247 115 115 LYS HG2 H 1.428 0.000 2 1248 115 115 LYS HG3 H 1.474 0.000 2 1249 115 115 LYS HD2 H 1.686 0.000 2 1250 115 115 LYS HD3 H 1.686 0.000 2 1251 115 115 LYS HE2 H 3.003 0.000 2 1252 115 115 LYS HE3 H 3.003 0.000 2 1253 115 115 LYS C C 176.654 0.000 1 1254 115 115 LYS CA C 56.299 0.000 1 1255 115 115 LYS CB C 32.839 0.000 1 1256 115 115 LYS CG C 24.708 0.001 1 1257 115 115 LYS CD C 29.036 0.000 1 1258 115 115 LYS CE C 42.169 0.000 1 1259 115 115 LYS N N 121.383 0.000 1 1260 116 116 LEU H H 8.265 0.000 1 1261 116 116 LEU HA H 4.421 0.000 1 1262 116 116 LEU HB2 H 1.580 0.000 2 1263 116 116 LEU HB3 H 1.690 0.000 2 1264 116 116 LEU HG H 1.663 0.000 1 1265 116 116 LEU HD1 H 0.850 0.000 . 1266 116 116 LEU HD2 H 0.895 0.000 . 1267 116 116 LEU C C 177.677 0.000 1 1268 116 116 LEU CA C 55.320 0.000 1 1269 116 116 LEU CB C 42.309 0.002 1 1270 116 116 LEU CG C 27.018 0.000 1 1271 116 116 LEU CD1 C 23.353 0.000 2 1272 116 116 LEU CD2 C 25.179 0.000 2 1273 116 116 LEU N N 123.146 0.000 1 1274 117 117 THR H H 8.182 0.000 1 1275 117 117 THR HA H 4.337 0.000 1 1276 117 117 THR HB H 4.309 0.000 1 1277 117 117 THR HG2 H 1.224 0.000 . 1278 117 117 THR C C 174.535 0.000 1 1279 117 117 THR CA C 61.824 0.000 1 1280 117 117 THR CB C 70.096 0.000 1 1281 117 117 THR CG2 C 21.597 0.000 1 1282 117 117 THR N N 113.859 0.000 1 1283 118 118 ASP H H 8.367 0.000 1 1284 118 118 ASP HA H 4.533 0.000 1 1285 118 118 ASP HB2 H 2.638 0.000 2 1286 118 118 ASP HB3 H 2.723 0.000 2 1287 118 118 ASP C C 176.728 0.000 1 1288 118 118 ASP CA C 55.218 0.000 1 1289 118 118 ASP CB C 40.852 0.006 1 1290 118 118 ASP N N 122.049 0.000 1 1291 119 119 ALA H H 8.206 0.000 1 1292 119 119 ALA HA H 4.219 0.000 1 1293 119 119 ALA HB H 1.396 0.000 . 1294 119 119 ALA C C 178.486 0.000 1 1295 119 119 ALA CA C 53.433 0.000 1 1296 119 119 ALA CB C 19.075 0.000 1 1297 119 119 ALA N N 123.432 0.000 1 1298 120 120 GLU H H 8.187 0.000 1 1299 120 120 GLU HA H 4.182 0.000 1 1300 120 120 GLU HB2 H 2.038 0.000 2 1301 120 120 GLU HB3 H 2.038 0.000 2 1302 120 120 GLU HG2 H 2.294 0.000 2 1303 120 120 GLU HG3 H 2.294 0.000 2 1304 120 120 GLU C C 177.133 0.000 1 1305 120 120 GLU CA C 57.105 0.000 1 1306 120 120 GLU CB C 30.052 0.000 1 1307 120 120 GLU CG C 36.518 0.000 1 1308 120 120 GLU N N 118.592 0.000 1 1309 121 121 LEU H H 8.020 0.000 1 1310 121 121 LEU HA H 4.204 0.000 1 1311 121 121 LEU HB2 H 1.510 0.000 2 1312 121 121 LEU HB3 H 1.647 0.000 2 1313 121 121 LEU HG H 1.606 0.000 1 1314 121 121 LEU HD1 H 0.833 0.000 . 1315 121 121 LEU HD2 H 0.892 0.000 . 1316 121 121 LEU C C 177.710 0.000 1 1317 121 121 LEU CA C 55.752 0.000 1 1318 121 121 LEU CB C 42.258 0.002 1 1319 121 121 LEU CG C 26.863 0.000 1 1320 121 121 LEU CD1 C 23.402 0.000 2 1321 121 121 LEU CD2 C 25.042 0.000 2 1322 121 121 LEU N N 121.427 0.000 1 1323 122 122 GLU H H 8.118 0.000 1 1324 122 122 GLU HA H 4.127 0.000 1 1325 122 122 GLU HB2 H 1.900 0.000 2 1326 122 122 GLU HB3 H 1.900 0.000 2 1327 122 122 GLU HG2 H 2.125 0.000 2 1328 122 122 GLU HG3 H 2.207 0.000 2 1329 122 122 GLU C C 176.518 0.000 1 1330 122 122 GLU CA C 57.014 0.009 1 1331 122 122 GLU CB C 30.056 0.000 1 1332 122 122 GLU CG C 36.109 0.000 1 1333 122 122 GLU N N 119.850 0.000 1 1334 123 123 HIS H H 8.106 0.000 1 1335 123 123 HIS CA C 56.259 0.000 1 1336 123 123 HIS N N 118.817 0.000 1 stop_ save_