data_15402 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Calcium binding protein in the calcium-binding form ; _BMRB_accession_number 15402 _BMRB_flat_file_name bmr15402.str _Entry_type original _Submission_date 2007-07-23 _Accession_date 2007-07-23 _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 Zhang X. . . 2 Hu Y. . . 3 Jin C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 683 "13C chemical shifts" 538 "15N chemical shifts" 132 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-03 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15401 'free form' stop_ _Original_release_date 2011-05-03 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structures of Anabaena Calcium-binding Protein CcbP: INSIGHTS INTO CA2+ SIGNALING DURING HETEROCYST DIFFERENTIATION.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21330362 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hu Yunfei . . 2 Zhang Xinxin . . 3 Shi Yunming . . 4 Zhou Yanfeng . . 5 Zhang Wei . . 6 Su Xiao-Dong . . 7 Xia Bin . . 8 Zhao Jindong . . 9 Jin Changwen . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 286 _Journal_issue 14 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12381 _Page_last 12388 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ccbp _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ccbp $Alr1010_protein 'calcium ion' $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_Alr1010_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Alr1010_protein _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 126 _Mol_residue_sequence ; MASVERDETREHRIETEIIV DAEDKEERAMGWYYYLDDTL EFPFMGKWKKKSRKTSTIEE KTVEVLGMAPDDECLKDMYV EVADIGGKDDDVYTAKLSDI EAIDVDDDTQEAIADWLYWL ARGYKF ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 SER 4 VAL 5 GLU 6 ARG 7 ASP 8 GLU 9 THR 10 ARG 11 GLU 12 HIS 13 ARG 14 ILE 15 GLU 16 THR 17 GLU 18 ILE 19 ILE 20 VAL 21 ASP 22 ALA 23 GLU 24 ASP 25 LYS 26 GLU 27 GLU 28 ARG 29 ALA 30 MET 31 GLY 32 TRP 33 TYR 34 TYR 35 TYR 36 LEU 37 ASP 38 ASP 39 THR 40 LEU 41 GLU 42 PHE 43 PRO 44 PHE 45 MET 46 GLY 47 LYS 48 TRP 49 LYS 50 LYS 51 LYS 52 SER 53 ARG 54 LYS 55 THR 56 SER 57 THR 58 ILE 59 GLU 60 GLU 61 LYS 62 THR 63 VAL 64 GLU 65 VAL 66 LEU 67 GLY 68 MET 69 ALA 70 PRO 71 ASP 72 ASP 73 GLU 74 CYS 75 LEU 76 LYS 77 ASP 78 MET 79 TYR 80 VAL 81 GLU 82 VAL 83 ALA 84 ASP 85 ILE 86 GLY 87 GLY 88 LYS 89 ASP 90 ASP 91 ASP 92 VAL 93 TYR 94 THR 95 ALA 96 LYS 97 LEU 98 SER 99 ASP 100 ILE 101 GLU 102 ALA 103 ILE 104 ASP 105 VAL 106 ASP 107 ASP 108 ASP 109 THR 110 GLN 111 GLU 112 ALA 113 ILE 114 ALA 115 ASP 116 TRP 117 LEU 118 TYR 119 TRP 120 LEU 121 ALA 122 ARG 123 GLY 124 TYR 125 LYS 126 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 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 BMRB 15401 Alr1010_protein 100.00 126 100.00 100.00 4.58e-83 PDB 2K2V "Anabaena Ccbp In The Calcium-Bound Form" 100.00 126 100.00 100.00 4.58e-83 PDB 2P0P "Calcium Binding Protein In The Free Form" 100.00 126 100.00 100.00 4.58e-83 PDB 2P0Q "Calcium Binding Protein In The Calcium-Binding Form" 100.00 126 100.00 100.00 4.58e-83 PDB 3URG "The Crystal Structure Of Anabaena Ccbp" 100.00 146 100.00 100.00 1.11e-83 DBJ BAB72967 "alr1010 [Nostoc sp. PCC 7120]" 100.00 126 100.00 100.00 4.58e-83 GB AAX13998 "CcbP [Nostoc sp. PCC 7120]" 100.00 126 100.00 100.00 4.58e-83 REF WP_010995184 "hypothetical protein [Nostoc sp. PCC 7120]" 100.00 126 100.00 100.00 4.58e-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 . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Oct 10 14:30:38 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 . _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 _Strain _Gene_mnemonic $Alr1010_protein 'Anabaena sp.' 1167 Bacteria . Anabaena 'Anabaena sp.' 'PCC 7120' ccbP 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 $Alr1010_protein 'recombinant technology' bacteria Escherichia coli BL21(DE3) pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '1mM Ccbp U-15N,13C, 20mM Tris, 220mM NaCl,10mM DTT; 90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Alr1010_protein 1 mM '[U-95% 13C; U-95% 15N]' Tris 20 mM . NaCl 220 mM . DTT 10 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.1 loop_ _Vendor _Address _Electronic_address 'F.Delaglio, S.Grzesiek, G.W.Vuister, G.Zhu, J.Pfeifer, A.Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRVIEW _Saveframe_category software _Name NMRView _Version 5 loop_ _Vendor _Address _Electronic_address 'B.A.Johnson, R.A.Blevins' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version cyana2.0 loop_ _Vendor _Address _Electronic_address 'P.Guntert, C.Mumenthaler, Wuthrich, K.W.Thrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 7.0 loop_ _Vendor _Address _Electronic_address D.A.Case . . stop_ loop_ _Task 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_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _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 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample save_ save_HNCACB,CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB,CBCA(CO)NH _Sample_label $sample save_ save_HNCO,HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO,HN(CA)CO _Sample_label $sample save_ save_HC(C)H-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name HC(C)H-COSY _Sample_label $sample save_ save_HC(C)H-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HC(C)H-TOCSY _Sample_label $sample 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' 260 . mM pH 7.5 . pH pressure 1 . atm temperature 303 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.25144952 $citations $citations DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 $citations $citations DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.10132905 $citations $citations 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 HNCACB,CBCA(CO)NH HNCO,HN(CA)CO HC(C)H-COSY HC(C)H-TOCSY stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ccbp _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 1 1 MET H H 8.244 0.03 1 2 1 1 MET HA H 4.397 0.03 1 3 1 1 MET HB2 H 1.984 0.03 2 4 1 1 MET HG2 H 2.387 0.03 2 5 1 1 MET HG3 H 2.441 0.03 2 6 1 1 MET C C 175.428 0.30 1 7 1 1 MET CA C 55.186 0.30 1 8 1 1 MET CB C 33.124 0.30 1 9 1 1 MET CG C 31.868 0.30 1 10 1 1 MET N N 122.680 0.30 1 11 2 2 ALA H H 8.255 0.03 1 12 2 2 ALA HA H 4.269 0.03 1 13 2 2 ALA HB H 1.356 0.03 1 14 2 2 ALA C C 177.624 0.30 1 15 2 2 ALA CA C 52.309 0.30 1 16 2 2 ALA CB C 19.480 0.30 1 17 2 2 ALA N N 126.239 0.30 1 18 3 3 SER H H 8.263 0.03 1 19 3 3 SER HA H 4.441 0.03 1 20 3 3 SER HB2 H 3.826 0.03 2 21 3 3 SER HB3 H 3.785 0.03 2 22 3 3 SER C C 174.173 0.30 1 23 3 3 SER CA C 58.243 0.30 1 24 3 3 SER CB C 64.142 0.30 1 25 3 3 SER N N 115.923 0.30 1 26 4 4 VAL H H 7.490 0.03 1 27 4 4 VAL HA H 4.356 0.03 1 28 4 4 VAL HB H 2.077 0.03 1 29 4 4 VAL HG1 H 0.768 0.03 2 30 4 4 VAL HG2 H 0.837 0.03 2 31 4 4 VAL C C 175.244 0.30 1 32 4 4 VAL CA C 60.412 0.30 1 33 4 4 VAL CB C 34.167 0.30 1 34 4 4 VAL CG1 C 19.730 0.30 1 35 4 4 VAL CG2 C 21.231 0.30 1 36 4 4 VAL N N 118.611 0.30 1 37 5 5 GLU H H 8.444 0.03 1 38 5 5 GLU HA H 4.160 0.03 1 39 5 5 GLU HB2 H 1.963 0.03 2 40 5 5 GLU HB3 H 2.114 0.03 2 41 5 5 GLU HG2 H 2.411 0.03 2 42 5 5 GLU HG3 H 2.366 0.03 2 43 5 5 GLU C C 176.063 0.30 1 44 5 5 GLU CA C 55.981 0.30 1 45 5 5 GLU CB C 30.491 0.30 1 46 5 5 GLU CG C 36.480 0.30 1 47 5 5 GLU N N 124.898 0.30 1 48 6 6 ARG H H 8.580 0.03 1 49 6 6 ARG HA H 4.436 0.03 1 50 6 6 ARG HB2 H 1.679 0.03 2 51 6 6 ARG HB3 H 1.776 0.03 2 52 6 6 ARG HD2 H 3.161 0.03 2 53 6 6 ARG HD3 H 3.329 0.03 2 54 6 6 ARG HG2 H 1.434 0.03 2 55 6 6 ARG C C 176.036 0.30 1 56 6 6 ARG CA C 57.231 0.30 1 57 6 6 ARG CB C 31.100 0.30 1 58 6 6 ARG CD C 43.442 0.30 1 59 6 6 ARG CG C 28.923 0.30 1 60 6 6 ARG N N 123.101 0.30 1 61 7 7 ASP H H 8.851 0.03 1 62 7 7 ASP HA H 4.934 0.03 1 63 7 7 ASP HB2 H 2.423 0.03 2 64 7 7 ASP HB3 H 2.373 0.03 2 65 7 7 ASP C C 176.251 0.30 1 66 7 7 ASP CA C 52.280 0.30 1 67 7 7 ASP CB C 43.042 0.30 1 68 7 7 ASP N N 127.158 0.30 1 69 8 8 GLU H H 9.193 0.03 1 70 8 8 GLU HA H 4.028 0.03 1 71 8 8 GLU HB2 H 2.031 0.03 2 72 8 8 GLU HB3 H 2.108 0.03 2 73 8 8 GLU HG2 H 2.403 0.03 2 74 8 8 GLU C C 178.792 0.30 1 75 8 8 GLU CA C 59.267 0.30 1 76 8 8 GLU CB C 29.266 0.30 1 77 8 8 GLU CG C 35.192 0.30 1 78 8 8 GLU N N 125.257 0.30 1 79 9 9 THR H H 8.167 0.03 1 80 9 9 THR HA H 4.015 0.03 1 81 9 9 THR HB H 4.301 0.03 1 82 9 9 THR HG2 H 1.233 0.03 1 83 9 9 THR C C 177.497 0.30 1 84 9 9 THR CA C 66.606 0.30 1 85 9 9 THR CB C 68.076 0.30 1 86 9 9 THR CG2 C 21.985 0.30 1 87 9 9 THR N N 117.229 0.30 1 88 10 10 ARG H H 7.524 0.03 1 89 10 10 ARG HA H 3.929 0.03 1 90 10 10 ARG HB2 H 1.010 0.03 2 91 10 10 ARG HB3 H 1.308 0.03 2 92 10 10 ARG HD2 H 3.225 0.03 2 93 10 10 ARG HD3 H 3.520 0.03 2 94 10 10 ARG HE H 9.053 0.03 1 95 10 10 ARG HG2 H 1.677 0.03 2 96 10 10 ARG HG3 H 1.794 0.03 2 97 10 10 ARG C C 178.790 0.30 1 98 10 10 ARG CA C 60.424 0.30 1 99 10 10 ARG CB C 29.482 0.30 1 100 10 10 ARG CD C 43.649 0.30 1 101 10 10 ARG CG C 29.980 0.30 1 102 10 10 ARG N N 122.364 0.30 1 103 10 10 ARG NE N 111.971 0.30 1 104 11 11 GLU H H 8.655 0.03 1 105 11 11 GLU HA H 4.103 0.03 1 106 11 11 GLU HB2 H 2.391 0.03 2 107 11 11 GLU HB3 H 2.021 0.03 2 108 11 11 GLU HG2 H 2.304 0.03 2 109 11 11 GLU HG3 H 2.811 0.03 2 110 11 11 GLU C C 178.872 0.30 1 111 11 11 GLU CA C 59.570 0.30 1 112 11 11 GLU CB C 28.692 0.30 1 113 11 11 GLU CG C 34.900 0.30 1 114 11 11 GLU N N 117.770 0.30 1 115 12 12 HIS H H 8.237 0.03 1 116 12 12 HIS HA H 4.452 0.03 1 117 12 12 HIS HB2 H 3.295 0.03 2 118 12 12 HIS HB3 H 3.412 0.03 2 119 12 12 HIS HD2 H 7.110 0.03 1 120 12 12 HIS HE1 H 8.070 0.03 1 121 12 12 HIS C C 178.549 0.30 1 122 12 12 HIS CA C 59.731 0.30 1 123 12 12 HIS CB C 28.981 0.30 1 124 12 12 HIS CE1 C 137.918 0.30 1 125 12 12 HIS N N 118.314 0.30 1 126 13 13 ARG H H 7.653 0.03 1 127 13 13 ARG HA H 3.907 0.03 1 128 13 13 ARG HB2 H 1.933 0.03 2 129 13 13 ARG HB3 H 1.808 0.03 2 130 13 13 ARG HD2 H 3.264 0.03 2 131 13 13 ARG HE H 9.890 0.03 1 132 13 13 ARG HG2 H 1.489 0.03 2 133 13 13 ARG HG3 H 1.200 0.03 2 134 13 13 ARG C C 178.225 0.30 1 135 13 13 ARG CA C 60.481 0.30 1 136 13 13 ARG CB C 30.380 0.30 1 137 13 13 ARG CD C 43.636 0.30 1 138 13 13 ARG CG C 28.064 0.30 1 139 13 13 ARG N N 124.400 0.30 1 140 13 13 ARG NE N 116.051 0.30 1 141 14 14 ILE H H 8.841 0.03 1 142 14 14 ILE HA H 3.346 0.03 1 143 14 14 ILE HB H 2.230 0.03 1 144 14 14 ILE HD1 H 1.600 0.03 1 145 14 14 ILE HG12 H 1.347 0.03 1 146 14 14 ILE HG2 H 1.270 0.03 1 147 14 14 ILE C C 178.063 0.30 1 148 14 14 ILE CA C 65.469 0.30 1 149 14 14 ILE CB C 38.749 0.30 1 150 14 14 ILE CD1 C 14.230 0.30 1 151 14 14 ILE CG1 C 30.282 0.30 1 152 14 14 ILE CG2 C 18.730 0.30 1 153 14 14 ILE N N 121.260 0.30 1 154 15 15 GLU H H 8.249 0.03 1 155 15 15 GLU HA H 4.018 0.03 1 156 15 15 GLU HB2 H 2.060 0.03 2 157 15 15 GLU HB3 H 2.159 0.03 2 158 15 15 GLU HG2 H 2.296 0.03 2 159 15 15 GLU HG3 H 2.466 0.03 2 160 15 15 GLU C C 178.274 0.30 1 161 15 15 GLU CA C 59.512 0.30 1 162 15 15 GLU CB C 30.534 0.30 1 163 15 15 GLU CG C 36.230 0.30 1 164 15 15 GLU N N 117.221 0.30 1 165 16 16 THR H H 7.790 0.03 1 166 16 16 THR HA H 4.255 0.03 1 167 16 16 THR HB H 4.070 0.03 1 168 16 16 THR HG2 H 1.026 0.03 1 169 16 16 THR C C 175.636 0.30 1 170 16 16 THR CA C 63.482 0.30 1 171 16 16 THR CB C 70.739 0.30 1 172 16 16 THR CG2 C 21.481 0.30 1 173 16 16 THR N N 106.300 0.30 1 174 17 17 GLU H H 8.167 0.03 1 175 17 17 GLU HA H 4.556 0.03 1 176 17 17 GLU HB2 H 1.829 0.03 2 177 17 17 GLU HB3 H 2.013 0.03 2 178 17 17 GLU HG2 H 2.226 0.03 2 179 17 17 GLU HG3 H 2.111 0.03 2 180 17 17 GLU C C 176.284 0.30 1 181 17 17 GLU CA C 56.851 0.30 1 182 17 17 GLU CB C 31.622 0.30 1 183 17 17 GLU CG C 36.231 0.30 1 184 17 17 GLU N N 118.627 0.30 1 185 18 18 ILE H H 6.914 0.03 1 186 18 18 ILE HA H 3.464 0.03 1 187 18 18 ILE HB H 1.240 0.03 1 188 18 18 ILE HD1 H -0.427 0.03 1 189 18 18 ILE HG12 H -1.151 0.03 1 190 18 18 ILE HG13 H 0.704 0.03 1 191 18 18 ILE HG2 H -0.931 0.03 1 192 18 18 ILE C C 176.122 0.30 1 193 18 18 ILE CA C 65.151 0.30 1 194 18 18 ILE CB C 37.687 0.30 1 195 18 18 ILE CD1 C 13.450 0.30 1 196 18 18 ILE CG1 C 25.789 0.30 1 197 18 18 ILE CG2 C 14.007 0.30 1 198 18 18 ILE N N 118.315 0.30 1 199 19 19 ILE H H 8.034 0.03 1 200 19 19 ILE HA H 4.162 0.03 1 201 19 19 ILE HB H 2.283 0.03 1 202 19 19 ILE HD1 H 1.025 0.03 1 203 19 19 ILE HG12 H 1.193 0.03 1 204 19 19 ILE HG13 H 1.460 0.03 1 205 19 19 ILE HG2 H 0.884 0.03 1 206 19 19 ILE C C 175.960 0.30 1 207 19 19 ILE CA C 60.500 0.30 1 208 19 19 ILE CB C 37.267 0.30 1 209 19 19 ILE CD1 C 12.691 0.30 1 210 19 19 ILE CG1 C 27.000 0.30 1 211 19 19 ILE CG2 C 19.233 0.30 1 212 19 19 ILE N N 112.877 0.30 1 213 20 20 VAL H H 6.528 0.03 1 214 20 20 VAL HA H 3.716 0.03 1 215 20 20 VAL HB H 1.900 0.03 1 216 20 20 VAL HG1 H 0.741 0.03 2 217 20 20 VAL HG2 H 0.734 0.03 2 218 20 20 VAL C C 174.666 0.30 1 219 20 20 VAL CA C 63.090 0.30 1 220 20 20 VAL CB C 30.730 0.30 1 221 20 20 VAL CG1 C 19.888 0.30 1 222 20 20 VAL CG2 C 21.262 0.30 1 223 20 20 VAL N N 120.700 0.30 1 224 21 21 ASP H H 8.657 0.03 1 225 21 21 ASP HA H 4.530 0.03 1 226 21 21 ASP HB2 H 2.727 0.03 2 227 21 21 ASP HB3 H 2.875 0.03 2 228 21 21 ASP C C 174.993 0.30 1 229 21 21 ASP CA C 55.231 0.30 1 230 21 21 ASP CB C 40.300 0.30 1 231 21 21 ASP N N 122.842 0.30 1 232 22 22 ALA H H 7.804 0.03 1 233 22 22 ALA HA H 4.414 0.03 1 234 22 22 ALA HB H 1.294 0.03 1 235 22 22 ALA C C 177.913 0.30 1 236 22 22 ALA CA C 52.718 0.30 1 237 22 22 ALA CB C 20.000 0.30 1 238 22 22 ALA N N 123.752 0.30 1 239 23 23 GLU H H 9.075 0.03 1 240 23 23 GLU HA H 4.540 0.03 1 241 23 23 GLU HB2 H 2.004 0.03 2 242 23 23 GLU HB3 H 2.170 0.03 2 243 23 23 GLU HG2 H 2.248 0.03 2 244 23 23 GLU HG3 H 2.323 0.03 2 245 23 23 GLU C C 175.852 0.30 1 246 23 23 GLU CA C 57.178 0.30 1 247 23 23 GLU CB C 32.465 0.30 1 248 23 23 GLU CG C 36.497 0.30 1 249 23 23 GLU N N 122.827 0.30 1 250 24 24 ASP H H 7.819 0.03 1 251 24 24 ASP HA H 4.880 0.03 1 252 24 24 ASP HB2 H 2.854 0.03 2 253 24 24 ASP HB3 H 3.070 0.03 2 254 24 24 ASP C C 176.712 0.30 1 255 24 24 ASP CA C 53.196 0.30 1 256 24 24 ASP CB C 42.927 0.30 1 257 24 24 ASP N N 118.900 0.30 1 258 25 25 LYS H H 8.554 0.03 1 259 25 25 LYS HA H 4.388 0.03 1 260 25 25 LYS HB2 H 1.965 0.03 2 261 25 25 LYS HD2 H 1.832 0.03 2 262 25 25 LYS HE2 H 3.188 0.03 2 263 25 25 LYS HG2 H 1.619 0.03 2 264 25 25 LYS HG3 H 1.792 0.03 2 265 25 25 LYS C C 179.420 0.30 1 266 25 25 LYS CA C 60.404 0.30 1 267 25 25 LYS CB C 33.055 0.30 1 268 25 25 LYS CD C 29.809 0.30 1 269 25 25 LYS CE C 42.274 0.30 1 270 25 25 LYS CG C 24.230 0.30 1 271 25 25 LYS N N 119.901 0.30 1 272 26 26 GLU H H 8.476 0.03 1 273 26 26 GLU HA H 4.022 0.03 1 274 26 26 GLU HB2 H 2.062 0.03 2 275 26 26 GLU HB3 H 2.176 0.03 2 276 26 26 GLU HG2 H 2.299 0.03 2 277 26 26 GLU C C 178.440 0.30 1 278 26 26 GLU CA C 60.481 0.30 1 279 26 26 GLU CB C 28.883 0.30 1 280 26 26 GLU CG C 37.411 0.30 1 281 26 26 GLU N N 122.507 0.30 1 282 27 27 GLU H H 8.355 0.03 1 283 27 27 GLU HA H 4.025 0.03 1 284 27 27 GLU HB2 H 2.100 0.03 2 285 27 27 GLU HB3 H 2.144 0.03 2 286 27 27 GLU HG2 H 2.784 0.03 2 287 27 27 GLU HG3 H 2.338 0.03 2 288 27 27 GLU C C 180.749 0.30 1 289 27 27 GLU CA C 59.226 0.30 1 290 27 27 GLU CB C 30.458 0.30 1 291 27 27 GLU CG C 36.942 0.30 1 292 27 27 GLU N N 118.934 0.30 1 293 28 28 ARG H H 8.516 0.03 1 294 28 28 ARG HA H 3.849 0.03 1 295 28 28 ARG HB2 H 2.078 0.03 2 296 28 28 ARG C C 176.854 0.30 1 297 28 28 ARG CA C 60.641 0.30 1 298 28 28 ARG CB C 30.855 0.30 1 299 28 28 ARG CD C 43.758 0.30 1 300 28 28 ARG CG C 28.247 0.30 1 301 28 28 ARG N N 122.048 0.30 1 302 29 29 ALA H H 7.476 0.03 1 303 29 29 ALA HA H 2.770 0.03 1 304 29 29 ALA HB H 0.970 0.03 1 305 29 29 ALA C C 179.907 0.30 1 306 29 29 ALA CA C 55.237 0.30 1 307 29 29 ALA CB C 18.730 0.30 1 308 29 29 ALA N N 121.913 0.30 1 309 30 30 MET H H 8.271 0.03 1 310 30 30 MET HA H 4.535 0.03 1 311 30 30 MET HB2 H 2.542 0.03 2 312 30 30 MET HB3 H 2.899 0.03 2 313 30 30 MET HE H 1.672 0.03 1 314 30 30 MET HG2 H 2.010 0.03 2 315 30 30 MET HG3 H 2.219 0.03 2 316 30 30 MET C C 178.551 0.30 1 317 30 30 MET CA C 56.155 0.30 1 318 30 30 MET CB C 33.383 0.30 1 319 30 30 MET CE C 19.484 0.30 1 320 30 30 MET CG C 33.442 0.30 1 321 30 30 MET N N 114.806 0.30 1 322 31 31 GLY H H 8.319 0.03 1 323 31 31 GLY HA2 H 3.682 0.03 2 324 31 31 GLY HA3 H 3.967 0.03 2 325 31 31 GLY C C 177.163 0.30 1 326 31 31 GLY CA C 47.481 0.30 1 327 31 31 GLY N N 110.726 0.30 1 328 32 32 TRP H H 7.165 0.03 1 329 32 32 TRP HA H 4.000 0.03 1 330 32 32 TRP HB2 H 3.052 0.03 2 331 32 32 TRP HB3 H 3.172 0.03 2 332 32 32 TRP HD1 H 6.769 0.03 1 333 32 32 TRP HE1 H 5.704 0.03 1 334 32 32 TRP HZ2 H 7.457 0.03 1 335 32 32 TRP C C 177.190 0.30 1 336 32 32 TRP CA C 61.731 0.30 1 337 32 32 TRP CB C 28.907 0.30 1 338 32 32 TRP CD1 C 125.465 0.30 1 339 32 32 TRP CZ2 C 114.564 0.30 1 340 32 32 TRP N N 123.012 0.30 1 341 32 32 TRP NE1 N 119.222 0.30 1 342 33 33 TYR H H 8.768 0.03 1 343 33 33 TYR HA H 3.894 0.03 1 344 33 33 TYR HB2 H 3.131 0.03 2 345 33 33 TYR HB3 H 2.792 0.03 2 346 33 33 TYR HD1 H 6.288 0.03 3 347 33 33 TYR HE1 H 6.925 0.03 3 348 33 33 TYR HH H 7.541 0.03 1 349 33 33 TYR C C 177.426 0.30 1 350 33 33 TYR CA C 63.053 0.30 1 351 33 33 TYR CB C 39.630 0.30 1 352 33 33 TYR CD1 C 133.168 0.30 3 353 33 33 TYR CE1 C 117.762 0.30 3 354 33 33 TYR N N 121.069 0.30 1 355 34 34 TYR H H 8.907 0.03 1 356 34 34 TYR HA H 4.308 0.03 1 357 34 34 TYR HB2 H 3.056 0.03 2 358 34 34 TYR HB3 H 3.298 0.03 2 359 34 34 TYR HD1 H 7.543 0.03 3 360 34 34 TYR HE1 H 6.943 0.03 3 361 34 34 TYR C C 178.986 0.30 1 362 34 34 TYR CA C 62.123 0.30 1 363 34 34 TYR CB C 37.426 0.30 1 364 34 34 TYR CD1 C 133.700 0.30 3 365 34 34 TYR CE1 C 118.599 0.30 3 366 34 34 TYR N N 115.926 0.30 1 367 35 35 TYR H H 7.904 0.03 1 368 35 35 TYR HA H 4.433 0.03 1 369 35 35 TYR HB2 H 3.025 0.03 2 370 35 35 TYR HB3 H 3.180 0.03 2 371 35 35 TYR HD1 H 6.957 0.03 3 372 35 35 TYR HE1 H 6.804 0.03 3 373 35 35 TYR C C 178.940 0.30 1 374 35 35 TYR CA C 61.500 0.30 1 375 35 35 TYR CB C 39.449 0.30 1 376 35 35 TYR CD1 C 133.250 0.30 3 377 35 35 TYR CE1 C 119.881 0.30 3 378 35 35 TYR N N 122.383 0.30 1 379 36 36 LEU H H 8.863 0.03 1 380 36 36 LEU HA H 3.731 0.03 1 381 36 36 LEU HB2 H 1.974 0.03 2 382 36 36 LEU HB3 H 1.333 0.03 2 383 36 36 LEU HD1 H 0.602 0.03 2 384 36 36 LEU HD2 H 0.925 0.03 2 385 36 36 LEU HG H 2.334 0.03 1 386 36 36 LEU C C 178.420 0.30 1 387 36 36 LEU CA C 58.452 0.30 1 388 36 36 LEU CB C 40.790 0.30 1 389 36 36 LEU CD1 C 25.604 0.30 1 390 36 36 LEU CD2 C 22.460 0.30 1 391 36 36 LEU CG C 27.295 0.30 1 392 36 36 LEU N N 123.525 0.30 1 393 37 37 ASP H H 8.748 0.03 1 394 37 37 ASP HA H 4.392 0.03 1 395 37 37 ASP HB2 H 2.332 0.03 2 396 37 37 ASP HB3 H 2.578 0.03 2 397 37 37 ASP C C 177.880 0.30 1 398 37 37 ASP CA C 57.750 0.30 1 399 37 37 ASP CB C 42.562 0.30 1 400 37 37 ASP N N 118.187 0.30 1 401 38 38 ASP H H 7.777 0.03 1 402 38 38 ASP HA H 4.615 0.03 1 403 38 38 ASP HB2 H 2.616 0.03 2 404 38 38 ASP HB3 H 2.876 0.03 2 405 38 38 ASP C C 178.078 0.30 1 406 38 38 ASP CA C 55.731 0.30 1 407 38 38 ASP CB C 42.564 0.30 1 408 38 38 ASP N N 114.400 0.30 1 409 39 39 THR H H 7.769 0.03 1 410 39 39 THR HA H 3.849 0.03 1 411 39 39 THR HB H 3.275 0.03 1 412 39 39 THR HG2 H 0.939 0.03 1 413 39 39 THR C C 174.913 0.30 1 414 39 39 THR CA C 65.482 0.30 1 415 39 39 THR CB C 69.373 0.30 1 416 39 39 THR CG2 C 22.500 0.30 1 417 39 39 THR N N 116.101 0.30 1 418 40 40 LEU H H 8.100 0.03 1 419 40 40 LEU HA H 3.711 0.03 1 420 40 40 LEU HB2 H 0.217 0.03 2 421 40 40 LEU HB3 H 1.440 0.03 2 422 40 40 LEU HD1 H 1.822 0.03 2 423 40 40 LEU HD2 H 0.811 0.03 2 424 40 40 LEU HG H 0.854 0.03 1 425 40 40 LEU C C 176.433 0.30 1 426 40 40 LEU CA C 55.981 0.30 1 427 40 40 LEU CB C 39.980 0.30 1 428 40 40 LEU CD1 C 27.731 0.30 1 429 40 40 LEU CD2 C 25.980 0.30 1 430 40 40 LEU CG C 26.480 0.30 1 431 40 40 LEU N N 121.025 0.30 1 432 41 41 GLU H H 7.678 0.03 1 433 41 41 GLU HA H 4.372 0.03 1 434 41 41 GLU HB2 H 1.805 0.03 2 435 41 41 GLU HB3 H 1.957 0.03 2 436 41 41 GLU HG2 H 2.211 0.03 2 437 41 41 GLU C C 174.815 0.30 1 438 41 41 GLU CA C 54.731 0.30 1 439 41 41 GLU CB C 28.595 0.30 1 440 41 41 GLU CG C 35.952 0.30 1 441 41 41 GLU N N 125.562 0.30 1 442 42 42 PHE H H 7.666 0.03 1 443 42 42 PHE HA H 4.653 0.03 1 444 42 42 PHE HB2 H 3.012 0.03 2 445 42 42 PHE HB3 H 2.674 0.03 2 446 42 42 PHE HD1 H 7.137 0.03 3 447 42 42 PHE HE1 H 6.680 0.03 3 448 42 42 PHE CA C 56.624 0.30 1 449 42 42 PHE CB C 39.663 0.30 1 450 42 42 PHE CD1 C 134.638 0.30 3 451 42 42 PHE N N 122.975 0.30 1 452 43 43 PRO HA H 5.510 0.03 1 453 43 43 PRO HB2 H 2.176 0.03 2 454 43 43 PRO HB3 H 2.362 0.03 2 455 43 43 PRO HD2 H 3.566 0.03 2 456 43 43 PRO HD3 H 3.799 0.03 2 457 43 43 PRO HG2 H 2.021 0.03 2 458 43 43 PRO HG3 H 1.981 0.03 2 459 43 43 PRO C C 175.597 0.30 1 460 43 43 PRO CA C 62.485 0.30 1 461 43 43 PRO CB C 35.981 0.30 1 462 43 43 PRO CD C 50.511 0.30 1 463 43 43 PRO CG C 24.481 0.30 1 464 44 44 PHE H H 8.017 0.03 1 465 44 44 PHE HA H 5.170 0.03 1 466 44 44 PHE HB2 H 3.262 0.03 2 467 44 44 PHE HB3 H 3.310 0.03 2 468 44 44 PHE HD1 H 7.185 0.03 3 469 44 44 PHE HE1 H 6.695 0.03 3 470 44 44 PHE C C 173.193 0.30 1 471 44 44 PHE CA C 55.739 0.30 1 472 44 44 PHE CB C 41.600 0.30 1 473 44 44 PHE CD1 C 133.934 0.30 3 474 44 44 PHE CE1 C 130.194 0.30 3 475 44 44 PHE N N 114.406 0.30 1 476 45 45 MET H H 9.441 0.03 1 477 45 45 MET HA H 5.299 0.03 1 478 45 45 MET HB2 H 2.241 0.03 2 479 45 45 MET HB3 H 2.044 0.03 2 480 45 45 MET HE H 2.060 0.03 1 481 45 45 MET HG2 H 2.648 0.03 2 482 45 45 MET HG3 H 2.790 0.03 2 483 45 45 MET C C 176.003 0.30 1 484 45 45 MET CA C 54.231 0.30 1 485 45 45 MET CB C 33.300 0.30 1 486 45 45 MET CE C 16.691 0.30 1 487 45 45 MET CG C 32.713 0.30 1 488 45 45 MET N N 121.145 0.30 1 489 46 46 GLY H H 9.208 0.03 1 490 46 46 GLY HA2 H 5.133 0.03 2 491 46 46 GLY HA3 H 3.383 0.03 2 492 46 46 GLY C C 171.477 0.30 1 493 46 46 GLY CA C 45.283 0.30 1 494 46 46 GLY N N 108.238 0.30 1 495 47 47 LYS H H 9.096 0.03 1 496 47 47 LYS HA H 5.143 0.03 1 497 47 47 LYS HB2 H 1.706 0.03 2 498 47 47 LYS HB3 H 1.848 0.03 2 499 47 47 LYS HD2 H 1.591 0.03 2 500 47 47 LYS HD3 H 1.684 0.03 2 501 47 47 LYS HE2 H 2.884 0.03 2 502 47 47 LYS HG2 H 1.391 0.03 2 503 47 47 LYS HG3 H 1.450 0.03 2 504 47 47 LYS C C 175.317 0.30 1 505 47 47 LYS CA C 54.482 0.30 1 506 47 47 LYS CB C 34.463 0.30 1 507 47 47 LYS CD C 29.158 0.30 1 508 47 47 LYS CE C 42.000 0.30 1 509 47 47 LYS CG C 24.975 0.30 1 510 47 47 LYS N N 120.280 0.30 1 511 48 48 TRP H H 9.586 0.03 1 512 48 48 TRP HA H 5.455 0.03 1 513 48 48 TRP HB2 H 2.694 0.03 2 514 48 48 TRP HB3 H 3.417 0.03 2 515 48 48 TRP HD1 H 7.120 0.03 1 516 48 48 TRP HE1 H 10.922 0.03 1 517 48 48 TRP HE3 H 7.055 0.03 1 518 48 48 TRP HH2 H 6.989 0.03 1 519 48 48 TRP HZ2 H 7.591 0.03 1 520 48 48 TRP HZ3 H 7.233 0.03 1 521 48 48 TRP C C 175.219 0.30 1 522 48 48 TRP CA C 54.190 0.30 1 523 48 48 TRP CB C 31.419 0.30 1 524 48 48 TRP CD1 C 124.934 0.30 1 525 48 48 TRP CH2 C 124.740 0.30 1 526 48 48 TRP CZ2 C 114.590 0.30 1 527 48 48 TRP N N 127.960 0.30 1 528 48 48 TRP NE1 N 130.489 0.30 1 529 49 49 LYS H H 8.747 0.03 1 530 49 49 LYS HA H 4.490 0.03 1 531 49 49 LYS HB2 H 1.600 0.03 2 532 49 49 LYS HB3 H 1.798 0.03 2 533 49 49 LYS HD2 H 1.654 0.03 2 534 49 49 LYS HE2 H 2.928 0.03 2 535 49 49 LYS HG2 H 1.284 0.03 2 536 49 49 LYS HG3 H 1.436 0.03 2 537 49 49 LYS C C 174.108 0.30 1 538 49 49 LYS CA C 55.482 0.30 1 539 49 49 LYS CB C 32.437 0.30 1 540 49 49 LYS CD C 29.345 0.30 1 541 49 49 LYS CE C 42.000 0.30 1 542 49 49 LYS CG C 25.167 0.30 1 543 49 49 LYS N N 129.804 0.30 1 544 50 50 LYS H H 7.927 0.03 1 545 50 50 LYS HA H 4.020 0.03 1 546 50 50 LYS HB2 H 0.683 0.03 2 547 50 50 LYS HB3 H 1.306 0.03 2 548 50 50 LYS HD2 H 0.914 0.03 2 549 50 50 LYS HD3 H 1.073 0.03 2 550 50 50 LYS HE2 H 2.556 0.03 2 551 50 50 LYS HG2 H 0.791 0.03 2 552 50 50 LYS HG3 H 0.759 0.03 2 553 50 50 LYS C C 175.595 0.30 1 554 50 50 LYS CA C 55.492 0.30 1 555 50 50 LYS CB C 33.659 0.30 1 556 50 50 LYS CD C 29.200 0.30 1 557 50 50 LYS CE C 41.977 0.30 1 558 50 50 LYS CG C 24.050 0.30 1 559 50 50 LYS N N 124.670 0.30 1 560 51 51 LYS H H 8.548 0.03 1 561 51 51 LYS HA H 4.364 0.03 1 562 51 51 LYS HB2 H 1.666 0.03 2 563 51 51 LYS HB3 H 1.762 0.03 2 564 51 51 LYS HD2 H 1.644 0.03 2 565 51 51 LYS HG2 H 1.325 0.03 2 566 51 51 LYS C C 176.445 0.30 1 567 51 51 LYS CA C 56.265 0.30 1 568 51 51 LYS CB C 33.276 0.30 1 569 51 51 LYS CD C 29.362 0.30 1 570 51 51 LYS CE C 42.187 0.30 1 571 51 51 LYS CG C 25.004 0.30 1 572 51 51 LYS N N 127.300 0.30 1 573 52 52 SER H H 8.484 0.03 1 574 52 52 SER HA H 4.520 0.03 1 575 52 52 SER HB2 H 3.889 0.03 2 576 52 52 SER CA C 57.571 0.30 1 577 52 52 SER CB C 64.000 0.30 1 578 52 52 SER N N 120.076 0.30 1 579 53 53 ARG H H 8.733 0.03 1 580 53 53 ARG HA H 4.265 0.03 1 581 53 53 ARG HB2 H 1.828 0.03 2 582 53 53 ARG HB3 H 1.901 0.03 2 583 53 53 ARG HD2 H 3.237 0.03 2 584 53 53 ARG HG2 H 1.705 0.03 2 585 53 53 ARG CA C 57.709 0.30 1 586 53 53 ARG CB C 30.525 0.30 1 587 53 53 ARG CD C 43.387 0.30 1 588 53 53 ARG CG C 27.616 0.30 1 589 53 53 ARG N N 125.866 0.30 1 590 54 54 LYS H H 8.350 0.03 1 591 54 54 LYS HA H 4.279 0.03 1 592 54 54 LYS HB2 H 1.818 0.03 2 593 54 54 LYS HB3 H 1.882 0.03 2 594 54 54 LYS HD2 H 1.694 0.03 2 595 54 54 LYS HE2 H 3.020 0.03 2 596 54 54 LYS HG2 H 1.446 0.03 2 597 54 54 LYS HG3 H 1.383 0.03 2 598 54 54 LYS C C 177.195 0.30 1 599 54 54 LYS CA C 57.759 0.30 1 600 54 54 LYS CB C 33.192 0.30 1 601 54 54 LYS CD C 29.981 0.30 1 602 54 54 LYS CE C 42.211 0.30 1 603 54 54 LYS CG C 25.028 0.30 1 604 54 54 LYS N N 119.087 0.30 1 605 55 55 THR H H 7.597 0.03 1 606 55 55 THR HA H 4.509 0.03 1 607 55 55 THR HB H 4.400 0.03 1 608 55 55 THR HG2 H 1.154 0.03 1 609 55 55 THR C C 174.652 0.30 1 610 55 55 THR CA C 60.942 0.30 1 611 55 55 THR CB C 70.190 0.30 1 612 55 55 THR CG2 C 21.692 0.30 1 613 55 55 THR N N 109.436 0.30 1 614 56 56 SER H H 8.142 0.03 1 615 56 56 SER HA H 4.343 0.03 1 616 56 56 SER HB2 H 4.037 0.03 2 617 56 56 SER HB3 H 3.989 0.03 2 618 56 56 SER C C 174.131 0.30 1 619 56 56 SER CA C 59.128 0.30 1 620 56 56 SER CB C 63.031 0.30 1 621 56 56 SER N N 116.301 0.30 1 622 57 57 THR H H 7.770 0.03 1 623 57 57 THR HA H 4.369 0.03 1 624 57 57 THR HB H 4.091 0.03 1 625 57 57 THR HG2 H 1.165 0.03 1 626 57 57 THR C C 173.800 0.30 1 627 57 57 THR CA C 61.732 0.30 1 628 57 57 THR CB C 70.435 0.30 1 629 57 57 THR CG2 C 21.762 0.30 1 630 57 57 THR N N 115.200 0.30 1 631 58 58 ILE H H 8.385 0.03 1 632 58 58 ILE HA H 4.248 0.03 1 633 58 58 ILE HB H 1.746 0.03 1 634 58 58 ILE HD1 H 0.781 0.03 1 635 58 58 ILE HG12 H 1.051 0.03 1 636 58 58 ILE HG13 H 1.484 0.03 1 637 58 58 ILE HG2 H 0.706 0.03 1 638 58 58 ILE C C 175.705 0.30 1 639 58 58 ILE CA C 60.712 0.30 1 640 58 58 ILE CB C 38.980 0.30 1 641 58 58 ILE CD1 C 12.843 0.30 1 642 58 58 ILE CG1 C 27.731 0.30 1 643 58 58 ILE CG2 C 17.730 0.30 1 644 58 58 ILE N N 124.645 0.30 1 645 59 59 GLU H H 8.464 0.03 1 646 59 59 GLU HA H 4.435 0.03 1 647 59 59 GLU HB2 H 1.778 0.03 2 648 59 59 GLU HB3 H 1.868 0.03 2 649 59 59 GLU HG2 H 2.020 0.03 2 650 59 59 GLU HG3 H 2.127 0.03 2 651 59 59 GLU C C 174.618 0.30 1 652 59 59 GLU CA C 54.999 0.30 1 653 59 59 GLU CB C 31.761 0.30 1 654 59 59 GLU CG C 36.164 0.30 1 655 59 59 GLU N N 128.510 0.30 1 656 60 60 GLU H H 8.525 0.03 1 657 60 60 GLU HA H 4.945 0.03 1 658 60 60 GLU HB2 H 1.874 0.03 2 659 60 60 GLU HG2 H 1.995 0.03 2 660 60 60 GLU HG3 H 2.110 0.03 2 661 60 60 GLU C C 175.914 0.30 1 662 60 60 GLU CA C 55.481 0.30 1 663 60 60 GLU CB C 31.697 0.30 1 664 60 60 GLU CG C 37.142 0.30 1 665 60 60 GLU N N 124.162 0.30 1 666 61 61 LYS H H 8.718 0.03 1 667 61 61 LYS HA H 4.747 0.03 1 668 61 61 LYS HB2 H 1.946 0.03 2 669 61 61 LYS HB3 H 1.776 0.03 2 670 61 61 LYS HD2 H 1.554 0.03 2 671 61 61 LYS HE2 H 2.794 0.03 2 672 61 61 LYS HE3 H 2.844 0.03 2 673 61 61 LYS HG2 H 1.409 0.03 2 674 61 61 LYS HG3 H 1.377 0.03 2 675 61 61 LYS C C 175.766 0.30 1 676 61 61 LYS CA C 54.948 0.30 1 677 61 61 LYS CB C 35.723 0.30 1 678 61 61 LYS CD C 29.122 0.30 1 679 61 61 LYS CE C 41.700 0.30 1 680 61 61 LYS CG C 24.481 0.30 1 681 61 61 LYS N N 125.113 0.30 1 682 62 62 THR H H 8.927 0.03 1 683 62 62 THR HA H 4.987 0.03 1 684 62 62 THR HB H 4.122 0.03 1 685 62 62 THR HG2 H 1.263 0.03 1 686 62 62 THR C C 174.059 0.30 1 687 62 62 THR CA C 63.429 0.30 1 688 62 62 THR CB C 68.731 0.30 1 689 62 62 THR CG2 C 22.147 0.30 1 690 62 62 THR N N 122.476 0.30 1 691 63 63 VAL H H 9.258 0.03 1 692 63 63 VAL HA H 5.211 0.03 1 693 63 63 VAL HB H 2.069 0.03 1 694 63 63 VAL HG1 H 0.509 0.03 2 695 63 63 VAL HG2 H 0.960 0.03 2 696 63 63 VAL C C 173.601 0.30 1 697 63 63 VAL CA C 58.731 0.30 1 698 63 63 VAL CB C 36.501 0.30 1 699 63 63 VAL CG1 C 17.733 0.30 1 700 63 63 VAL CG2 C 22.429 0.30 1 701 63 63 VAL N N 119.634 0.30 1 702 64 64 GLU H H 8.963 0.03 1 703 64 64 GLU HA H 4.713 0.03 1 704 64 64 GLU HB2 H 1.715 0.03 2 705 64 64 GLU HB3 H 1.969 0.03 2 706 64 64 GLU HG2 H 1.977 0.03 2 707 64 64 GLU HG3 H 2.074 0.03 2 708 64 64 GLU C C 174.939 0.30 1 709 64 64 GLU CA C 55.428 0.30 1 710 64 64 GLU CB C 31.980 0.30 1 711 64 64 GLU CG C 36.730 0.30 1 712 64 64 GLU N N 121.700 0.30 1 713 65 65 VAL H H 9.600 0.03 1 714 65 65 VAL HA H 3.906 0.03 1 715 65 65 VAL HB H 0.792 0.03 1 716 65 65 VAL HG1 H 0.435 0.03 2 717 65 65 VAL HG2 H 0.594 0.03 2 718 65 65 VAL C C 175.868 0.30 1 719 65 65 VAL CA C 62.481 0.30 1 720 65 65 VAL CB C 29.500 0.30 1 721 65 65 VAL CG1 C 20.721 0.30 1 722 65 65 VAL CG2 C 22.231 0.30 1 723 65 65 VAL N N 128.053 0.30 1 724 66 66 LEU H H 8.736 0.03 1 725 66 66 LEU HA H 4.062 0.03 1 726 66 66 LEU HB2 H 1.367 0.03 2 727 66 66 LEU HB3 H 1.304 0.03 2 728 66 66 LEU HD1 H 0.667 0.03 2 729 66 66 LEU HD2 H 0.706 0.03 2 730 66 66 LEU HG H 0.709 0.03 1 731 66 66 LEU C C 177.771 0.30 1 732 66 66 LEU CA C 56.365 0.30 1 733 66 66 LEU CB C 43.500 0.30 1 734 66 66 LEU CD1 C 22.475 0.30 1 735 66 66 LEU CD2 C 25.878 0.30 1 736 66 66 LEU CG C 26.036 0.30 1 737 66 66 LEU N N 126.356 0.30 1 738 67 67 GLY H H 6.866 0.03 1 739 67 67 GLY HA2 H 1.193 0.03 2 740 67 67 GLY HA3 H 3.360 0.03 2 741 67 67 GLY C C 172.135 0.30 1 742 67 67 GLY CA C 43.713 0.30 1 743 67 67 GLY N N 105.627 0.30 1 744 68 68 MET H H 8.137 0.03 1 745 68 68 MET HA H 4.792 0.03 1 746 68 68 MET HB2 H 1.725 0.03 2 747 68 68 MET HB3 H 2.277 0.03 2 748 68 68 MET HE H 1.792 0.03 1 749 68 68 MET HG2 H 1.997 0.03 2 750 68 68 MET HG3 H 2.536 0.03 2 751 68 68 MET C C 178.833 0.30 1 752 68 68 MET CA C 53.874 0.30 1 753 68 68 MET CB C 30.684 0.30 1 754 68 68 MET CE C 16.441 0.30 1 755 68 68 MET CG C 31.980 0.30 1 756 68 68 MET N N 117.047 0.30 1 757 69 69 ALA H H 8.091 0.03 1 758 69 69 ALA HA H 4.370 0.03 1 759 69 69 ALA HB H 1.132 0.03 1 760 69 69 ALA CA C 51.252 0.30 1 761 69 69 ALA CB C 17.576 0.30 1 762 69 69 ALA N N 124.997 0.30 1 763 70 70 PRO HA H 4.325 0.03 1 764 70 70 PRO HB2 H 1.751 0.03 2 765 70 70 PRO HB3 H 2.427 0.03 2 766 70 70 PRO HD2 H 3.727 0.03 2 767 70 70 PRO HD3 H 3.341 0.03 2 768 70 70 PRO HG2 H 1.917 0.03 2 769 70 70 PRO HG3 H 2.091 0.03 2 770 70 70 PRO C C 177.103 0.30 1 771 70 70 PRO CA C 63.913 0.30 1 772 70 70 PRO CB C 32.200 0.30 1 773 70 70 PRO CD C 50.192 0.30 1 774 70 70 PRO CG C 28.563 0.30 1 775 71 71 ASP H H 8.478 0.03 1 776 71 71 ASP HA H 2.985 0.03 1 777 71 71 ASP HB2 H 1.736 0.03 2 778 71 71 ASP HB3 H 2.005 0.03 2 779 71 71 ASP C C 177.743 0.30 1 780 71 71 ASP CA C 57.685 0.30 1 781 71 71 ASP CB C 38.712 0.30 1 782 71 71 ASP N N 124.759 0.30 1 783 72 72 ASP H H 8.104 0.03 1 784 72 72 ASP HA H 4.190 0.03 1 785 72 72 ASP HB2 H 2.589 0.03 2 786 72 72 ASP HB3 H 2.634 0.03 2 787 72 72 ASP C C 177.647 0.30 1 788 72 72 ASP CA C 55.281 0.30 1 789 72 72 ASP CB C 39.981 0.30 1 790 72 72 ASP N N 117.267 0.30 1 791 73 73 GLU H H 7.851 0.03 1 792 73 73 GLU HA H 4.404 0.03 1 793 73 73 GLU HB2 H 1.941 0.03 2 794 73 73 GLU HB3 H 2.148 0.03 2 795 73 73 GLU HG2 H 2.123 0.03 2 796 73 73 GLU HG3 H 2.200 0.03 2 797 73 73 GLU C C 178.224 0.30 1 798 73 73 GLU CA C 56.476 0.30 1 799 73 73 GLU CB C 30.030 0.30 1 800 73 73 GLU CG C 36.377 0.30 1 801 73 73 GLU N N 118.563 0.30 1 802 74 74 CYS H H 7.556 0.03 1 803 74 74 CYS HA H 5.755 0.03 1 804 74 74 CYS HB2 H 2.701 0.03 2 805 74 74 CYS HB3 H 3.814 0.03 2 806 74 74 CYS C C 172.135 0.30 1 807 74 74 CYS CA C 58.768 0.30 1 808 74 74 CYS CB C 29.484 0.30 1 809 74 74 CYS N N 118.751 0.30 1 810 75 75 LEU H H 7.228 0.03 1 811 75 75 LEU HA H 4.112 0.03 1 812 75 75 LEU HB2 H 1.819 0.03 2 813 75 75 LEU HB3 H 1.515 0.03 2 814 75 75 LEU HD1 H 0.830 0.03 2 815 75 75 LEU HD2 H 0.947 0.03 2 816 75 75 LEU HG H 1.646 0.03 1 817 75 75 LEU C C 178.128 0.30 1 818 75 75 LEU CA C 56.255 0.30 1 819 75 75 LEU CB C 41.986 0.30 1 820 75 75 LEU CD1 C 23.257 0.30 1 821 75 75 LEU CD2 C 25.271 0.30 1 822 75 75 LEU CG C 27.496 0.30 1 823 75 75 LEU N N 114.199 0.30 1 824 76 76 LYS H H 8.885 0.03 1 825 76 76 LYS HA H 4.899 0.03 1 826 76 76 LYS HB2 H 1.876 0.03 2 827 76 76 LYS HB3 H 2.101 0.03 2 828 76 76 LYS HD2 H 1.780 0.03 2 829 76 76 LYS HE2 H 3.061 0.03 2 830 76 76 LYS HG2 H 1.532 0.03 2 831 76 76 LYS C C 176.141 0.30 1 832 76 76 LYS CA C 56.177 0.30 1 833 76 76 LYS CB C 34.730 0.30 1 834 76 76 LYS CD C 29.208 0.30 1 835 76 76 LYS CE C 42.450 0.30 1 836 76 76 LYS CG C 25.231 0.30 1 837 76 76 LYS N N 114.719 0.30 1 838 77 77 ASP H H 8.441 0.03 1 839 77 77 ASP HA H 4.773 0.03 1 840 77 77 ASP HB2 H 2.446 0.03 2 841 77 77 ASP HB3 H 2.697 0.03 2 842 77 77 ASP C C 172.969 0.30 1 843 77 77 ASP CA C 52.303 0.30 1 844 77 77 ASP CB C 43.280 0.30 1 845 77 77 ASP N N 120.755 0.30 1 846 78 78 MET H H 8.890 0.03 1 847 78 78 MET HA H 4.994 0.03 1 848 78 78 MET HB2 H 0.687 0.03 2 849 78 78 MET HB3 H 1.278 0.03 2 850 78 78 MET HE H 2.158 0.03 1 851 78 78 MET HG2 H 0.961 0.03 2 852 78 78 MET HG3 H 1.193 0.03 2 853 78 78 MET C C 175.628 0.30 1 854 78 78 MET CA C 52.745 0.30 1 855 78 78 MET CB C 34.896 0.30 1 856 78 78 MET CE C 22.692 0.30 1 857 78 78 MET CG C 32.220 0.30 1 858 78 78 MET N N 116.194 0.30 1 859 79 79 TYR H H 7.462 0.03 1 860 79 79 TYR HA H 5.269 0.03 1 861 79 79 TYR HB2 H 2.653 0.03 2 862 79 79 TYR HB3 H 2.700 0.03 2 863 79 79 TYR HD1 H 7.060 0.03 3 864 79 79 TYR HE1 H 6.922 0.03 3 865 79 79 TYR HH H 7.550 0.03 1 866 79 79 TYR C C 174.122 0.30 1 867 79 79 TYR CA C 57.018 0.30 1 868 79 79 TYR CB C 41.785 0.30 1 869 79 79 TYR CD1 C 133.700 0.30 3 870 79 79 TYR CE1 C 118.663 0.30 3 871 79 79 TYR N N 124.867 0.30 1 872 80 80 VAL H H 9.325 0.03 1 873 80 80 VAL HA H 4.946 0.03 1 874 80 80 VAL HB H 2.069 0.03 1 875 80 80 VAL HG1 H 0.502 0.03 2 876 80 80 VAL HG2 H 0.904 0.03 2 877 80 80 VAL C C 174.379 0.30 1 878 80 80 VAL CA C 58.294 0.30 1 879 80 80 VAL CB C 34.612 0.30 1 880 80 80 VAL CG1 C 18.441 0.30 1 881 80 80 VAL CG2 C 24.057 0.30 1 882 80 80 VAL N N 112.106 0.30 1 883 81 81 GLU H H 8.402 0.03 1 884 81 81 GLU HA H 4.877 0.03 1 885 81 81 GLU HB2 H 1.487 0.03 2 886 81 81 GLU HB3 H 1.578 0.03 2 887 81 81 GLU HG2 H 1.842 0.03 2 888 81 81 GLU HG3 H 1.929 0.03 2 889 81 81 GLU C C 176.013 0.30 1 890 81 81 GLU CA C 54.996 0.30 1 891 81 81 GLU CB C 30.712 0.30 1 892 81 81 GLU CG C 36.809 0.30 1 893 81 81 GLU N N 121.666 0.30 1 894 82 82 VAL H H 8.981 0.03 1 895 82 82 VAL HA H 5.410 0.03 1 896 82 82 VAL HB H 1.657 0.03 1 897 82 82 VAL HG1 H 0.081 0.03 2 898 82 82 VAL HG2 H 0.442 0.03 2 899 82 82 VAL C C 173.001 0.30 1 900 82 82 VAL CA C 57.435 0.30 1 901 82 82 VAL CB C 35.006 0.30 1 902 82 82 VAL CG1 C 19.480 0.30 1 903 82 82 VAL CG2 C 23.316 0.30 1 904 82 82 VAL N N 116.081 0.30 1 905 83 83 ALA H H 8.927 0.03 1 906 83 83 ALA HA H 5.039 0.03 1 907 83 83 ALA HB H 1.417 0.03 1 908 83 83 ALA C C 177.231 0.30 1 909 83 83 ALA CA C 50.213 0.30 1 910 83 83 ALA CB C 23.007 0.30 1 911 83 83 ALA N N 122.476 0.30 1 912 84 84 ASP H H 8.931 0.03 1 913 84 84 ASP HA H 4.833 0.03 1 914 84 84 ASP HB2 H 2.645 0.03 2 915 84 84 ASP HB3 H 2.972 0.03 2 916 84 84 ASP C C 177.647 0.30 1 917 84 84 ASP CA C 54.800 0.30 1 918 84 84 ASP CB C 41.856 0.30 1 919 84 84 ASP N N 121.447 0.30 1 920 85 85 ILE H H 8.276 0.03 1 921 85 85 ILE HA H 4.234 0.03 1 922 85 85 ILE HB H 1.916 0.03 1 923 85 85 ILE HD1 H 0.875 0.03 1 924 85 85 ILE HG12 H 1.262 0.03 1 925 85 85 ILE HG13 H 1.455 0.03 1 926 85 85 ILE HG2 H 0.956 0.03 1 927 85 85 ILE C C 177.615 0.30 1 928 85 85 ILE CA C 62.159 0.30 1 929 85 85 ILE CB C 37.783 0.30 1 930 85 85 ILE CD1 C 13.480 0.30 1 931 85 85 ILE CG1 C 27.588 0.30 1 932 85 85 ILE CG2 C 17.927 0.30 1 933 85 85 ILE N N 123.525 0.30 1 934 86 86 GLY H H 8.939 0.03 1 935 86 86 GLY HA2 H 4.041 0.03 2 936 86 86 GLY C C 175.244 0.30 1 937 86 86 GLY CA C 45.714 0.30 1 938 86 86 GLY N N 114.099 0.30 1 939 87 87 GLY H H 8.049 0.03 1 940 87 87 GLY HA2 H 4.260 0.03 2 941 87 87 GLY HA3 H 3.926 0.03 2 942 87 87 GLY C C 174.381 0.30 1 943 87 87 GLY CA C 45.402 0.30 1 944 87 87 GLY N N 109.252 0.30 1 945 88 88 LYS H H 8.602 0.03 1 946 88 88 LYS HA H 4.369 0.03 1 947 88 88 LYS HB2 H 1.792 0.03 2 948 88 88 LYS HB3 H 1.925 0.03 2 949 88 88 LYS HD2 H 1.691 0.03 2 950 88 88 LYS HE2 H 3.022 0.03 2 951 88 88 LYS HG2 H 1.443 0.03 2 952 88 88 LYS C C 176.924 0.30 1 953 88 88 LYS CA C 56.597 0.30 1 954 88 88 LYS CB C 32.994 0.30 1 955 88 88 LYS CD C 29.149 0.30 1 956 88 88 LYS CE C 42.233 0.30 1 957 88 88 LYS CG C 24.800 0.30 1 958 88 88 LYS N N 121.434 0.30 1 959 89 89 ASP H H 8.302 0.03 1 960 89 89 ASP HA H 4.582 0.03 1 961 89 89 ASP HB2 H 2.656 0.03 2 962 89 89 ASP HB3 H 2.775 0.03 2 963 89 89 ASP C C 175.950 0.30 1 964 89 89 ASP CA C 55.010 0.30 1 965 89 89 ASP CB C 41.467 0.30 1 966 89 89 ASP N N 120.781 0.30 1 967 90 90 ASP H H 8.321 0.03 1 968 90 90 ASP HA H 4.643 0.03 1 969 90 90 ASP HB2 H 2.702 0.03 2 970 90 90 ASP C C 175.950 0.30 1 971 90 90 ASP CA C 54.150 0.30 1 972 90 90 ASP CB C 40.798 0.30 1 973 90 90 ASP N N 119.800 0.30 1 974 91 91 ASP H H 7.938 0.03 1 975 91 91 ASP HA H 4.608 0.03 1 976 91 91 ASP HB2 H 2.526 0.03 2 977 91 91 ASP HB3 H 2.619 0.03 2 978 91 91 ASP C C 174.789 0.30 1 979 91 91 ASP CA C 54.472 0.30 1 980 91 91 ASP CB C 41.560 0.30 1 981 91 91 ASP N N 122.003 0.30 1 982 92 92 VAL H H 7.688 0.03 1 983 92 92 VAL HA H 4.607 0.03 1 984 92 92 VAL HB H 1.766 0.03 1 985 92 92 VAL HG1 H 0.752 0.03 2 986 92 92 VAL HG2 H 0.763 0.03 2 987 92 92 VAL C C 175.595 0.30 1 988 92 92 VAL CA C 61.006 0.30 1 989 92 92 VAL CB C 34.119 0.30 1 990 92 92 VAL CG1 C 20.899 0.30 1 991 92 92 VAL CG2 C 21.441 0.30 1 992 92 92 VAL N N 120.510 0.30 1 993 93 93 TYR H H 9.186 0.03 1 994 93 93 TYR HA H 4.902 0.03 1 995 93 93 TYR HB2 H 2.569 0.03 2 996 93 93 TYR HB3 H 3.159 0.03 2 997 93 93 TYR HD1 H 7.138 0.03 3 998 93 93 TYR HE1 H 6.811 0.03 3 999 93 93 TYR C C 174.477 0.30 1 1000 93 93 TYR CA C 56.230 0.30 1 1001 93 93 TYR CB C 41.250 0.30 1 1002 93 93 TYR CD1 C 133.710 0.30 3 1003 93 93 TYR CE1 C 118.300 0.30 3 1004 93 93 TYR N N 125.611 0.30 1 1005 94 94 THR H H 8.423 0.03 1 1006 94 94 THR HA H 5.023 0.03 1 1007 94 94 THR HB H 3.950 0.03 1 1008 94 94 THR HG2 H 1.061 0.03 1 1009 94 94 THR C C 173.445 0.30 1 1010 94 94 THR CA C 61.820 0.30 1 1011 94 94 THR CB C 69.855 0.30 1 1012 94 94 THR CG2 C 22.753 0.30 1 1013 94 94 THR N N 116.049 0.30 1 1014 95 95 ALA H H 9.182 0.03 1 1015 95 95 ALA HA H 4.742 0.03 1 1016 95 95 ALA HB H 0.347 0.03 1 1017 95 95 ALA C C 176.674 0.30 1 1018 95 95 ALA CA C 50.109 0.30 1 1019 95 95 ALA CB C 21.940 0.30 1 1020 95 95 ALA N N 129.416 0.30 1 1021 96 96 LYS H H 9.286 0.03 1 1022 96 96 LYS HA H 3.988 0.03 1 1023 96 96 LYS HB2 H 1.769 0.03 2 1024 96 96 LYS HB3 H 1.945 0.03 2 1025 96 96 LYS HD2 H 1.746 0.03 2 1026 96 96 LYS HE2 H 3.056 0.03 2 1027 96 96 LYS HE3 H 3.129 0.03 2 1028 96 96 LYS HG2 H 1.056 0.03 2 1029 96 96 LYS HG3 H 1.559 0.03 2 1030 96 96 LYS C C 178.514 0.30 1 1031 96 96 LYS CA C 57.566 0.30 1 1032 96 96 LYS CB C 32.444 0.30 1 1033 96 96 LYS CD C 29.628 0.30 1 1034 96 96 LYS CE C 42.352 0.30 1 1035 96 96 LYS CG C 26.717 0.30 1 1036 96 96 LYS N N 123.397 0.30 1 1037 97 97 LEU H H 8.259 0.03 1 1038 97 97 LEU HA H 4.028 0.03 1 1039 97 97 LEU HB2 H 1.040 0.03 2 1040 97 97 LEU HB3 H 1.596 0.03 2 1041 97 97 LEU HD1 H 1.008 0.03 2 1042 97 97 LEU HD2 H 1.785 0.03 2 1043 97 97 LEU HG H 0.709 0.03 1 1044 97 97 LEU C C 177.319 0.30 1 1045 97 97 LEU CA C 57.528 0.30 1 1046 97 97 LEU CB C 41.959 0.30 1 1047 97 97 LEU CD1 C 21.854 0.30 1 1048 97 97 LEU CD2 C 27.192 0.30 1 1049 97 97 LEU CG C 27.192 0.30 1 1050 97 97 LEU N N 126.239 0.30 1 1051 98 98 SER H H 8.605 0.03 1 1052 98 98 SER HA H 4.221 0.03 1 1053 98 98 SER HB2 H 3.712 0.03 2 1054 98 98 SER HB3 H 4.118 0.03 2 1055 98 98 SER C C 174.858 0.30 1 1056 98 98 SER CA C 60.222 0.30 1 1057 98 98 SER CB C 62.821 0.30 1 1058 98 98 SER N N 109.075 0.30 1 1059 99 99 ASP H H 7.780 0.03 1 1060 99 99 ASP HA H 5.146 0.03 1 1061 99 99 ASP HB2 H 3.001 0.03 2 1062 99 99 ASP HB3 H 3.609 0.03 2 1063 99 99 ASP C C 174.448 0.30 1 1064 99 99 ASP CA C 54.767 0.30 1 1065 99 99 ASP CB C 41.760 0.30 1 1066 99 99 ASP N N 122.846 0.30 1 1067 100 100 ILE H H 7.734 0.03 1 1068 100 100 ILE HA H 5.070 0.03 1 1069 100 100 ILE HB H 2.325 0.03 1 1070 100 100 ILE HD1 H 0.323 0.03 1 1071 100 100 ILE HG12 H 1.167 0.03 1 1072 100 100 ILE HG13 H 1.406 0.03 1 1073 100 100 ILE HG2 H 0.709 0.03 1 1074 100 100 ILE C C 175.405 0.30 1 1075 100 100 ILE CA C 58.250 0.30 1 1076 100 100 ILE CB C 38.692 0.30 1 1077 100 100 ILE CD1 C 11.177 0.30 1 1078 100 100 ILE CG1 C 26.757 0.30 1 1079 100 100 ILE CG2 C 17.096 0.30 1 1080 100 100 ILE N N 121.713 0.30 1 1081 101 101 GLU H H 9.006 0.03 1 1082 101 101 GLU HA H 4.745 0.03 1 1083 101 101 GLU HB2 H 1.964 0.03 2 1084 101 101 GLU HB3 H 2.080 0.03 2 1085 101 101 GLU HG2 H 2.154 0.03 2 1086 101 101 GLU HG3 H 2.309 0.03 2 1087 101 101 GLU C C 175.610 0.30 1 1088 101 101 GLU CA C 54.305 0.30 1 1089 101 101 GLU CB C 31.723 0.30 1 1090 101 101 GLU CG C 36.162 0.30 1 1091 101 101 GLU N N 128.212 0.30 1 1092 102 102 ALA H H 9.114 0.03 1 1093 102 102 ALA HA H 4.562 0.03 1 1094 102 102 ALA HB H 1.166 0.03 1 1095 102 102 ALA C C 177.079 0.30 1 1096 102 102 ALA CA C 52.733 0.30 1 1097 102 102 ALA CB C 20.886 0.30 1 1098 102 102 ALA N N 130.836 0.30 1 1099 103 103 ILE H H 8.659 0.03 1 1100 103 103 ILE HA H 4.240 0.03 1 1101 103 103 ILE HB H 1.586 0.03 1 1102 103 103 ILE HD1 H 0.794 0.03 1 1103 103 103 ILE HG12 H 1.081 0.03 1 1104 103 103 ILE HG13 H 1.551 0.03 1 1105 103 103 ILE HG2 H 0.904 0.03 1 1106 103 103 ILE C C 174.278 0.30 1 1107 103 103 ILE CA C 60.697 0.30 1 1108 103 103 ILE CB C 40.322 0.30 1 1109 103 103 ILE CD1 C 13.555 0.30 1 1110 103 103 ILE CG1 C 27.162 0.30 1 1111 103 103 ILE CG2 C 17.321 0.30 1 1112 103 103 ILE N N 123.693 0.30 1 1113 104 104 ASP H H 8.671 0.03 1 1114 104 104 ASP HA H 4.364 0.03 1 1115 104 104 ASP HB2 H 2.649 0.03 2 1116 104 104 ASP HB3 H 2.962 0.03 2 1117 104 104 ASP C C 175.098 0.30 1 1118 104 104 ASP CA C 55.264 0.30 1 1119 104 104 ASP CB C 39.442 0.30 1 1120 104 104 ASP N N 124.341 0.30 1 1121 105 105 VAL H H 7.573 0.03 1 1122 105 105 VAL HA H 4.718 0.03 1 1123 105 105 VAL HB H 1.958 0.03 1 1124 105 105 VAL HG1 H 0.577 0.03 2 1125 105 105 VAL HG2 H 0.643 0.03 2 1126 105 105 VAL C C 176.055 0.30 1 1127 105 105 VAL CA C 59.269 0.30 1 1128 105 105 VAL CB C 34.500 0.30 1 1129 105 105 VAL CG1 C 18.691 0.30 1 1130 105 105 VAL CG2 C 23.171 0.30 1 1131 105 105 VAL N N 109.826 0.30 1 1132 106 106 ASP H H 8.226 0.03 1 1133 106 106 ASP HA H 4.602 0.03 1 1134 106 106 ASP HB2 H 2.757 0.03 2 1135 106 106 ASP HB3 H 2.975 0.03 2 1136 106 106 ASP C C 175.595 0.30 1 1137 106 106 ASP CA C 53.266 0.30 1 1138 106 106 ASP CB C 42.056 0.30 1 1139 106 106 ASP N N 120.268 0.30 1 1140 107 107 ASP H H 8.534 0.03 1 1141 107 107 ASP HA H 4.246 0.03 1 1142 107 107 ASP HB2 H 2.598 0.03 2 1143 107 107 ASP HB3 H 2.706 0.03 2 1144 107 107 ASP C C 178.106 0.30 1 1145 107 107 ASP CA C 57.937 0.30 1 1146 107 107 ASP CB C 40.819 0.30 1 1147 107 107 ASP N N 119.703 0.30 1 1148 108 108 ASP H H 8.240 0.03 1 1149 108 108 ASP HA H 4.356 0.03 1 1150 108 108 ASP HB2 H 2.517 0.03 2 1151 108 108 ASP HB3 H 2.780 0.03 2 1152 108 108 ASP C C 178.626 0.30 1 1153 108 108 ASP CA C 57.670 0.30 1 1154 108 108 ASP CB C 39.998 0.30 1 1155 108 108 ASP N N 120.529 0.30 1 1156 109 109 THR H H 7.951 0.03 1 1157 109 109 THR HA H 3.595 0.03 1 1158 109 109 THR HB H 3.864 0.03 1 1159 109 109 THR HG2 H 0.474 0.03 1 1160 109 109 THR C C 175.444 0.30 1 1161 109 109 THR CA C 67.292 0.30 1 1162 109 109 THR CB C 68.150 0.30 1 1163 109 109 THR CG2 C 21.480 0.30 1 1164 109 109 THR N N 120.665 0.30 1 1165 110 110 GLN H H 7.847 0.03 1 1166 110 110 GLN HA H 3.740 0.03 1 1167 110 110 GLN HB2 H 1.986 0.03 2 1168 110 110 GLN HB3 H 2.084 0.03 2 1169 110 110 GLN HE21 H 7.346 0.03 2 1170 110 110 GLN HE22 H 6.772 0.03 2 1171 110 110 GLN HG2 H 2.337 0.03 2 1172 110 110 GLN HG3 H 2.288 0.03 2 1173 110 110 GLN C C 178.669 0.30 1 1174 110 110 GLN CA C 59.158 0.30 1 1175 110 110 GLN CB C 28.989 0.30 1 1176 110 110 GLN CG C 33.800 0.30 1 1177 110 110 GLN N N 119.103 0.30 1 1178 110 110 GLN NE2 N 111.972 0.30 1 1179 111 111 GLU H H 8.278 0.03 1 1180 111 111 GLU HA H 4.298 0.03 1 1181 111 111 GLU HB2 H 2.106 0.03 2 1182 111 111 GLU HG2 H 2.268 0.03 2 1183 111 111 GLU C C 177.370 0.30 1 1184 111 111 GLU CA C 58.712 0.30 1 1185 111 111 GLU CB C 30.186 0.30 1 1186 111 111 GLU CG C 36.370 0.30 1 1187 111 111 GLU N N 119.837 0.30 1 1188 112 112 ALA H H 7.621 0.03 1 1189 112 112 ALA HA H 4.611 0.03 1 1190 112 112 ALA HB H 1.369 0.03 1 1191 112 112 ALA C C 179.973 0.30 1 1192 112 112 ALA CA C 55.223 0.30 1 1193 112 112 ALA CB C 18.483 0.30 1 1194 112 112 ALA N N 121.975 0.30 1 1195 113 113 ILE H H 7.722 0.03 1 1196 113 113 ILE HA H 3.710 0.03 1 1197 113 113 ILE HB H 1.858 0.03 1 1198 113 113 ILE HD1 H 0.650 0.03 1 1199 113 113 ILE HG12 H 2.018 0.03 1 1200 113 113 ILE HG13 H 0.798 0.03 1 1201 113 113 ILE HG2 H 1.054 0.03 1 1202 113 113 ILE C C 178.093 0.30 1 1203 113 113 ILE CA C 66.758 0.30 1 1204 113 113 ILE CB C 38.312 0.30 1 1205 113 113 ILE CD1 C 13.926 0.30 1 1206 113 113 ILE CG1 C 30.510 0.30 1 1207 113 113 ILE CG2 C 17.291 0.30 1 1208 113 113 ILE N N 117.408 0.30 1 1209 114 114 ALA H H 8.383 0.03 1 1210 114 114 ALA HA H 4.170 0.03 1 1211 114 114 ALA HB H 1.586 0.03 1 1212 114 114 ALA C C 181.372 0.30 1 1213 114 114 ALA CA C 55.490 0.30 1 1214 114 114 ALA CB C 17.938 0.30 1 1215 114 114 ALA N N 121.716 0.30 1 1216 115 115 ASP H H 9.061 0.03 1 1217 115 115 ASP HA H 4.750 0.03 1 1218 115 115 ASP HB2 H 2.971 0.03 2 1219 115 115 ASP HB3 H 3.678 0.03 2 1220 115 115 ASP C C 177.746 0.30 1 1221 115 115 ASP CA C 58.814 0.30 1 1222 115 115 ASP CB C 39.869 0.30 1 1223 115 115 ASP N N 123.527 0.30 1 1224 116 116 TRP H H 8.146 0.03 1 1225 116 116 TRP HA H 4.577 0.03 1 1226 116 116 TRP HB2 H 3.430 0.03 2 1227 116 116 TRP HB3 H 3.569 0.03 2 1228 116 116 TRP HD1 H 6.562 0.03 1 1229 116 116 TRP HE1 H 10.193 0.03 1 1230 116 116 TRP HZ2 H 7.944 0.03 1 1231 116 116 TRP C C 176.870 0.30 1 1232 116 116 TRP CA C 58.824 0.30 1 1233 116 116 TRP CB C 30.000 0.30 1 1234 116 116 TRP CD1 C 123.340 0.30 1 1235 116 116 TRP CZ2 C 114.399 0.30 1 1236 116 116 TRP N N 124.125 0.30 1 1237 116 116 TRP NE1 N 126.472 0.30 1 1238 117 117 LEU H H 8.800 0.03 1 1239 117 117 LEU HA H 3.700 0.03 1 1240 117 117 LEU HB2 H 1.951 0.03 2 1241 117 117 LEU HB3 H 1.507 0.03 2 1242 117 117 LEU HD1 H 1.012 0.03 2 1243 117 117 LEU HD2 H 0.920 0.03 2 1244 117 117 LEU HG H 2.085 0.03 1 1245 117 117 LEU C C 180.484 0.30 1 1246 117 117 LEU CA C 57.886 0.30 1 1247 117 117 LEU CB C 40.929 0.30 1 1248 117 117 LEU CD1 C 25.580 0.30 1 1249 117 117 LEU CD2 C 22.404 0.30 1 1250 117 117 LEU CG C 27.192 0.30 1 1251 117 117 LEU N N 117.465 0.30 1 1252 118 118 TYR H H 8.447 0.03 1 1253 118 118 TYR HA H 4.200 0.03 1 1254 118 118 TYR HB2 H 3.580 0.03 2 1255 118 118 TYR HB3 H 3.175 0.03 2 1256 118 118 TYR HD1 H 7.215 0.03 3 1257 118 118 TYR HE1 H 7.149 0.03 3 1258 118 118 TYR C C 180.408 0.30 1 1259 118 118 TYR CA C 61.614 0.30 1 1260 118 118 TYR CB C 38.729 0.30 1 1261 118 118 TYR CD1 C 133.696 0.30 3 1262 118 118 TYR N N 123.412 0.30 1 1263 119 119 TRP H H 8.435 0.03 1 1264 119 119 TRP HA H 3.837 0.03 1 1265 119 119 TRP HB2 H 3.477 0.03 2 1266 119 119 TRP HB3 H 3.532 0.03 2 1267 119 119 TRP HD1 H 5.790 0.03 1 1268 119 119 TRP HE1 H 9.607 0.03 1 1269 119 119 TRP HZ2 H 7.112 0.03 1 1270 119 119 TRP C C 177.363 0.30 1 1271 119 119 TRP CA C 61.103 0.30 1 1272 119 119 TRP CB C 28.245 0.30 1 1273 119 119 TRP CD1 C 130.778 0.30 1 1274 119 119 TRP CZ2 C 114.666 0.30 1 1275 119 119 TRP N N 123.400 0.30 1 1276 119 119 TRP NE1 N 132.589 0.30 1 1277 120 120 LEU H H 7.557 0.03 1 1278 120 120 LEU HA H 3.638 0.03 1 1279 120 120 LEU HB2 H 1.052 0.03 2 1280 120 120 LEU HB3 H 1.490 0.03 2 1281 120 120 LEU HD1 H 0.508 0.03 2 1282 120 120 LEU HD2 H 0.487 0.03 2 1283 120 120 LEU C C 181.845 0.30 1 1284 120 120 LEU CA C 56.725 0.30 1 1285 120 120 LEU CB C 42.005 0.30 1 1286 120 120 LEU CD1 C 22.041 0.30 1 1287 120 120 LEU CD2 C 26.151 0.30 1 1288 120 120 LEU CG C 26.225 0.30 1 1289 120 120 LEU N N 116.020 0.30 1 1290 121 121 ALA H H 8.418 0.03 1 1291 121 121 ALA HA H 3.911 0.03 1 1292 121 121 ALA HB H 1.389 0.03 1 1293 121 121 ALA C C 180.073 0.30 1 1294 121 121 ALA CA C 54.612 0.30 1 1295 121 121 ALA CB C 18.709 0.30 1 1296 121 121 ALA N N 125.944 0.30 1 1297 122 122 ARG H H 7.778 0.03 1 1298 122 122 ARG HA H 3.521 0.03 1 1299 122 122 ARG HB2 H 0.391 0.03 2 1300 122 122 ARG HB3 H 0.496 0.03 2 1301 122 122 ARG HD2 H 2.685 0.03 2 1302 122 122 ARG HE H 6.219 0.03 1 1303 122 122 ARG HG2 H 0.323 0.03 2 1304 122 122 ARG HG3 H 0.592 0.03 2 1305 122 122 ARG C C 176.350 0.30 1 1306 122 122 ARG CA C 54.089 0.30 1 1307 122 122 ARG CB C 26.274 0.30 1 1308 122 122 ARG CD C 40.607 0.30 1 1309 122 122 ARG CG C 24.738 0.30 1 1310 122 122 ARG N N 117.239 0.30 1 1311 122 122 ARG NE N 113.785 0.30 1 1312 123 123 GLY H H 7.446 0.03 1 1313 123 123 GLY HA2 H 3.431 0.03 2 1314 123 123 GLY HA3 H 3.730 0.03 2 1315 123 123 GLY C C 174.790 0.30 1 1316 123 123 GLY CA C 45.000 0.30 1 1317 123 123 GLY N N 106.810 0.30 1 1318 124 124 TYR H H 6.555 0.03 1 1319 124 124 TYR HA H 4.224 0.03 1 1320 124 124 TYR HB2 H 0.621 0.03 2 1321 124 124 TYR HB3 H 0.961 0.03 2 1322 124 124 TYR HD1 H 6.650 0.03 3 1323 124 124 TYR HE1 H 6.796 0.03 3 1324 124 124 TYR C C 174.242 0.30 1 1325 124 124 TYR CA C 54.472 0.30 1 1326 124 124 TYR CB C 33.616 0.30 1 1327 124 124 TYR CD1 C 132.106 0.30 3 1328 124 124 TYR CE1 C 116.699 0.30 3 1329 124 124 TYR N N 120.128 0.30 1 1330 125 125 LYS H H 7.841 0.03 1 1331 125 125 LYS HA H 4.677 0.03 1 1332 125 125 LYS HB2 H 1.629 0.03 2 1333 125 125 LYS HB3 H 1.839 0.03 2 1334 125 125 LYS HD2 H 1.637 0.03 2 1335 125 125 LYS HE2 H 2.959 0.03 2 1336 125 125 LYS HG2 H 1.350 0.03 2 1337 125 125 LYS C C 176.542 0.30 1 1338 125 125 LYS CA C 53.851 0.30 1 1339 125 125 LYS CB C 35.966 0.30 1 1340 125 125 LYS CD C 29.000 0.30 1 1341 125 125 LYS CE C 42.380 0.30 1 1342 125 125 LYS CG C 24.003 0.30 1 1343 125 125 LYS N N 117.321 0.30 1 1344 126 126 PHE H H 8.064 0.03 1 1345 126 126 PHE HA H 4.746 0.03 1 1346 126 126 PHE HB2 H 3.981 0.03 2 1347 126 126 PHE HB3 H 3.132 0.03 2 1348 126 126 PHE HD1 H 7.475 0.03 3 1349 126 126 PHE HE1 H 7.096 0.03 3 1350 126 126 PHE CA C 59.898 0.30 1 1351 126 126 PHE CB C 37.555 0.30 1 1352 126 126 PHE CD1 C 131.365 0.30 3 1353 126 126 PHE N N 127.826 0.30 1 stop_ save_