data_7381 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Calcium binding protein in the free form ; _BMRB_accession_number 7381 _BMRB_flat_file_name bmr7381.str _Entry_type new _Submission_date 2007-03-21 _Accession_date 2007-04-20 _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" 669 "13C chemical shifts" 532 "15N chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-10-27 original BMRB . stop_ _Original_release_date 2015-10-27 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structures of Ccbp from Anabaena Reveals a New Fold and Novel Calcium Binding Sites ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang X. . . 2 Hu Y. . . 3 Xia B. . . 4 Jin C. . . stop_ _Journal_abbreviation 'To be Published' _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Alr1010_protein _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Alr1010_protein $Alr1010_protein 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 . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $Alr1010_protein 'Anabaena sp.' 1167 Bacteria . Anabaena sp. 'PCC 7120' 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' . . . . . 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-13C; U-15N]' Tris 20 mM . NaCl 220 mM . CaCl2 40 mM . DTT 10 mM . D2O 10 % . H2O 90 % 'natural abundance' 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, W thrich, 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 pH 7.5 . pH pressure 1 . . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 3D_13C-separated_NOESY 3D_15N-separated_NOESY 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 Alr1010_protein _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 8.180 0.03 1 2 1 1 MET HA H 4.380 0.03 1 3 1 1 MET HB2 H 1.869 0.03 2 4 1 1 MET HB3 H 1.984 0.03 2 5 1 1 MET HG2 H 2.387 0.03 2 6 1 1 MET HG3 H 2.441 0.03 2 7 1 1 MET C C 175.348 0.30 1 8 1 1 MET CA C 55.186 0.30 1 9 1 1 MET CB C 33.124 0.30 1 10 1 1 MET CG C 31.868 0.30 1 11 1 1 MET N N 122.591 0.30 1 12 2 2 ALA H H 8.224 0.03 1 13 2 2 ALA HA H 4.269 0.03 1 14 2 2 ALA HB H 1.341 0.03 1 15 2 2 ALA C C 177.664 0.30 1 16 2 2 ALA CA C 52.309 0.30 1 17 2 2 ALA CB C 19.648 0.30 1 18 2 2 ALA N N 126.143 0.30 1 19 3 3 SER H H 8.263 0.03 1 20 3 3 SER HA H 4.441 0.03 1 21 3 3 SER HB2 H 3.826 0.03 2 22 3 3 SER HB3 H 3.785 0.03 2 23 3 3 SER C C 174.192 0.30 1 24 3 3 SER CA C 58.243 0.30 1 25 3 3 SER CB C 64.142 0.30 1 26 3 3 SER N N 115.895 0.30 1 27 4 4 VAL H H 7.465 0.03 1 28 4 4 VAL HA H 4.353 0.03 1 29 4 4 VAL HB H 2.077 0.03 1 30 4 4 VAL HG1 H 0.750 0.03 2 31 4 4 VAL HG2 H 0.817 0.03 2 32 4 4 VAL C C 175.289 0.30 1 33 4 4 VAL CA C 60.412 0.30 1 34 4 4 VAL CB C 34.167 0.30 1 35 4 4 VAL CG1 C 19.857 0.30 1 36 4 4 VAL CG2 C 21.351 0.30 1 37 4 4 VAL N N 118.472 0.30 1 38 5 5 GLU H H 8.433 0.03 1 39 5 5 GLU HA H 4.156 0.03 1 40 5 5 GLU HB2 H 1.947 0.03 2 41 5 5 GLU HB3 H 2.105 0.03 2 42 5 5 GLU HG2 H 2.406 0.03 2 43 5 5 GLU HG3 H 2.360 0.03 2 44 5 5 GLU C C 176.081 0.30 1 45 5 5 GLU CA C 56.141 0.30 1 46 5 5 GLU CB C 30.491 0.30 1 47 5 5 GLU CG C 36.405 0.30 1 48 5 5 GLU N N 124.745 0.30 1 49 6 6 ARG H H 8.574 0.03 1 50 6 6 ARG HA H 4.445 0.03 1 51 6 6 ARG HB2 H 1.668 0.03 2 52 6 6 ARG HB3 H 1.769 0.03 2 53 6 6 ARG HD2 H 3.161 0.03 2 54 6 6 ARG HD3 H 3.329 0.03 2 55 6 6 ARG HG2 H 1.422 0.03 2 56 6 6 ARG C C 176.061 0.30 1 57 6 6 ARG CA C 57.201 0.30 1 58 6 6 ARG CB C 31.219 0.30 1 59 6 6 ARG CD C 43.442 0.30 1 60 6 6 ARG CG C 28.923 0.30 1 61 6 6 ARG N N 122.929 0.30 1 62 7 7 ASP H H 8.851 0.03 1 63 7 7 ASP HA H 4.913 0.03 1 64 7 7 ASP HB2 H 2.412 0.03 2 65 7 7 ASP HB3 H 2.380 0.03 2 66 7 7 ASP C C 176.239 0.30 1 67 7 7 ASP CA C 52.280 0.30 1 68 7 7 ASP CB C 43.042 0.30 1 69 7 7 ASP N N 127.048 0.30 1 70 8 8 GLU H H 9.184 0.03 1 71 8 8 GLU HA H 4.019 0.03 1 72 8 8 GLU HB2 H 2.017 0.03 2 73 8 8 GLU HB3 H 2.115 0.03 2 74 8 8 GLU HG2 H 2.403 0.03 2 75 8 8 GLU C C 178.822 0.30 1 76 8 8 GLU CA C 59.267 0.30 1 77 8 8 GLU CB C 29.266 0.30 1 78 8 8 GLU CG C 35.192 0.30 1 79 8 8 GLU N N 125.106 0.30 1 80 9 9 THR H H 8.163 0.03 1 81 9 9 THR HA H 4.005 0.03 1 82 9 9 THR HB H 4.301 0.03 1 83 9 9 THR HG2 H 1.215 0.03 1 84 9 9 THR C C 177.460 0.30 1 85 9 9 THR CA C 66.606 0.30 1 86 9 9 THR CB C 68.076 0.30 1 87 9 9 THR CG2 C 22.032 0.30 1 88 9 9 THR N N 117.384 0.30 1 89 10 10 ARG H H 7.522 0.03 1 90 10 10 ARG HA H 3.929 0.03 1 91 10 10 ARG HB2 H 1.010 0.03 2 92 10 10 ARG HB3 H 1.342 0.03 2 93 10 10 ARG HD2 H 3.249 0.03 2 94 10 10 ARG HE H 9.857 0.03 1 95 10 10 ARG HG2 H 1.523 0.03 2 96 10 10 ARG C C 178.752 0.30 1 97 10 10 ARG CA C 60.424 0.30 1 98 10 10 ARG CB C 29.482 0.30 1 99 10 10 ARG CD C 43.414 0.30 1 100 10 10 ARG N N 122.364 0.30 1 101 10 10 ARG NE N 115.964 0.30 1 102 11 11 GLU H H 8.656 0.03 1 103 11 11 GLU HA H 4.099 0.03 1 104 11 11 GLU HB2 H 2.391 0.03 2 105 11 11 GLU HG2 H 2.286 0.03 2 106 11 11 GLU HG3 H 2.811 0.03 2 107 11 11 GLU C C 178.839 0.30 1 108 11 11 GLU CA C 59.570 0.30 1 109 11 11 GLU CB C 28.692 0.30 1 110 11 11 GLU CG C 34.900 0.30 1 111 11 11 GLU N N 117.657 0.30 1 112 12 12 HIS H H 8.193 0.03 1 113 12 12 HIS HA H 4.423 0.03 1 114 12 12 HIS HB2 H 3.232 0.03 2 115 12 12 HIS HB3 H 3.364 0.03 2 116 12 12 HIS HD2 H 7.110 0.03 1 117 12 12 HIS HE1 H 8.070 0.03 1 118 12 12 HIS C C 178.630 0.30 1 119 12 12 HIS CA C 59.823 0.30 1 120 12 12 HIS CB C 29.679 0.30 1 121 12 12 HIS CE1 C 137.918 0.30 1 122 12 12 HIS N N 118.079 0.30 1 123 13 13 ARG H H 7.662 0.03 1 124 13 13 ARG HA H 3.872 0.03 1 125 13 13 ARG HB2 H 1.922 0.03 2 126 13 13 ARG HB3 H 1.780 0.03 2 127 13 13 ARG HD2 H 3.264 0.03 2 128 13 13 ARG HE H 9.837 0.03 1 129 13 13 ARG HG2 H 1.489 0.03 2 130 13 13 ARG HG3 H 1.200 0.03 2 131 13 13 ARG C C 178.247 0.30 1 132 13 13 ARG CA C 60.426 0.30 1 133 13 13 ARG CB C 30.380 0.30 1 134 13 13 ARG CD C 43.636 0.30 1 135 13 13 ARG CG C 28.064 0.30 1 136 13 13 ARG N N 124.257 0.30 1 137 13 13 ARG NE N 116.051 0.30 1 138 14 14 ILE H H 8.827 0.03 1 139 14 14 ILE HA H 3.360 0.03 1 140 14 14 ILE HB H 2.226 0.03 1 141 14 14 ILE HD1 H 1.588 0.03 1 142 14 14 ILE HG12 H 1.347 0.03 1 143 14 14 ILE HG2 H 1.269 0.03 1 144 14 14 ILE C C 178.093 0.30 1 145 14 14 ILE CA C 65.469 0.30 1 146 14 14 ILE CB C 38.749 0.30 1 147 14 14 ILE CD1 C 14.190 0.30 1 148 14 14 ILE CG1 C 30.282 0.30 1 149 14 14 ILE CG2 C 18.665 0.30 1 150 14 14 ILE N N 121.202 0.30 1 151 15 15 GLU H H 8.249 0.03 1 152 15 15 GLU HA H 4.008 0.03 1 153 15 15 GLU HB2 H 2.045 0.03 2 154 15 15 GLU HB3 H 2.159 0.03 2 155 15 15 GLU HG2 H 2.266 0.03 2 156 15 15 GLU HG3 H 2.466 0.03 2 157 15 15 GLU C C 178.353 0.30 1 158 15 15 GLU CA C 59.512 0.30 1 159 15 15 GLU CB C 30.534 0.30 1 160 15 15 GLU CG C 36.411 0.30 1 161 15 15 GLU N N 117.221 0.30 1 162 16 16 THR H H 7.838 0.03 1 163 16 16 THR HA H 4.242 0.03 1 164 16 16 THR HB H 4.070 0.03 1 165 16 16 THR HG2 H 1.005 0.03 1 166 16 16 THR C C 175.613 0.30 1 167 16 16 THR CA C 63.542 0.30 1 168 16 16 THR CB C 70.739 0.30 1 169 16 16 THR CG2 C 21.576 0.30 1 170 16 16 THR N N 106.278 0.30 1 171 17 17 GLU H H 8.145 0.03 1 172 17 17 GLU HA H 4.539 0.03 1 173 17 17 GLU HB2 H 1.829 0.03 2 174 17 17 GLU HB3 H 1.991 0.03 2 175 17 17 GLU HG2 H 2.226 0.03 2 176 17 17 GLU HG3 H 2.105 0.03 2 177 17 17 GLU C C 176.259 0.30 1 178 17 17 GLU CA C 56.851 0.30 1 179 17 17 GLU CB C 31.622 0.30 1 180 17 17 GLU CG C 36.362 0.30 1 181 17 17 GLU N N 118.623 0.30 1 182 18 18 ILE H H 6.909 0.03 1 183 18 18 ILE HA H 3.464 0.03 1 184 18 18 ILE HB H 1.212 0.03 1 185 18 18 ILE HD1 H -0.446 0.03 1 186 18 18 ILE HG12 H -1.128 0.03 1 187 18 18 ILE HG13 H 0.704 0.03 1 188 18 18 ILE HG2 H -0.931 0.03 1 189 18 18 ILE C C 176.152 0.30 1 190 18 18 ILE CA C 65.151 0.30 1 191 18 18 ILE CB C 37.687 0.30 1 192 18 18 ILE CD1 C 13.450 0.30 1 193 18 18 ILE CG1 C 25.789 0.30 1 194 18 18 ILE CG2 C 14.007 0.30 1 195 18 18 ILE N N 118.230 0.30 1 196 19 19 ILE H H 8.034 0.03 1 197 19 19 ILE HA H 4.141 0.03 1 198 19 19 ILE HB H 2.283 0.03 1 199 19 19 ILE HD1 H 1.010 0.03 1 200 19 19 ILE HG12 H 1.203 0.03 1 201 19 19 ILE HG13 H 1.466 0.03 1 202 19 19 ILE HG2 H 0.879 0.03 1 203 19 19 ILE C C 176.031 0.30 1 204 19 19 ILE CA C 60.510 0.30 1 205 19 19 ILE CB C 37.267 0.30 1 206 19 19 ILE CD1 C 12.691 0.30 1 207 19 19 ILE CG1 C 27.000 0.30 1 208 19 19 ILE CG2 C 19.153 0.30 1 209 19 19 ILE N N 112.970 0.30 1 210 20 20 VAL H H 6.528 0.03 1 211 20 20 VAL HA H 3.679 0.03 1 212 20 20 VAL HB H 1.905 0.03 1 213 20 20 VAL HG1 H 0.741 0.03 2 214 20 20 VAL HG2 H 0.717 0.03 2 215 20 20 VAL C C 174.614 0.30 1 216 20 20 VAL CA C 63.090 0.30 1 217 20 20 VAL CB C 30.691 0.30 1 218 20 20 VAL CG1 C 19.888 0.30 1 219 20 20 VAL CG2 C 21.262 0.30 1 220 20 20 VAL N N 120.388 0.30 1 221 21 21 ASP H H 8.617 0.03 1 222 21 21 ASP HA H 4.516 0.03 1 223 21 21 ASP HB2 H 2.740 0.03 2 224 21 21 ASP HB3 H 2.837 0.03 2 225 21 21 ASP C C 175.002 0.30 1 226 21 21 ASP CA C 55.034 0.30 1 227 21 21 ASP CB C 40.373 0.30 1 228 21 21 ASP N N 122.489 0.30 1 229 22 22 ALA H H 7.776 0.03 1 230 22 22 ALA HA H 4.343 0.03 1 231 22 22 ALA HB H 1.294 0.03 1 232 22 22 ALA C C 177.894 0.30 1 233 22 22 ALA CA C 52.718 0.30 1 234 22 22 ALA CB C 20.122 0.30 1 235 22 22 ALA N N 123.462 0.30 1 236 23 23 GLU H H 9.124 0.03 1 237 23 23 GLU HA H 4.533 0.03 1 238 23 23 GLU HB2 H 1.969 0.03 2 239 23 23 GLU HB3 H 2.147 0.03 2 240 23 23 GLU HG2 H 2.222 0.03 2 241 23 23 GLU HG3 H 2.336 0.03 2 242 23 23 GLU C C 175.919 0.30 1 243 23 23 GLU CA C 57.178 0.30 1 244 23 23 GLU CB C 32.465 0.30 1 245 23 23 GLU CG C 36.497 0.30 1 246 23 23 GLU N N 122.983 0.30 1 247 24 24 ASP H H 7.910 0.03 1 248 24 24 ASP HA H 4.865 0.03 1 249 24 24 ASP HB2 H 2.829 0.03 2 250 24 24 ASP HB3 H 3.037 0.03 2 251 24 24 ASP C C 176.731 0.30 1 252 24 24 ASP CA C 53.196 0.30 1 253 24 24 ASP CB C 42.927 0.30 1 254 24 24 ASP N N 119.336 0.30 1 255 25 25 LYS H H 8.576 0.03 1 256 25 25 LYS HA H 4.380 0.03 1 257 25 25 LYS HB2 H 1.965 0.03 2 258 25 25 LYS HD2 H 1.832 0.03 2 259 25 25 LYS HE2 H 3.179 0.03 2 260 25 25 LYS HG2 H 1.614 0.03 2 261 25 25 LYS HG3 H 1.787 0.03 2 262 25 25 LYS C C 179.385 0.30 1 263 25 25 LYS CA C 60.404 0.30 1 264 25 25 LYS CB C 33.055 0.30 1 265 25 25 LYS CD C 29.809 0.30 1 266 25 25 LYS CE C 42.274 0.30 1 267 25 25 LYS CG C 24.335 0.30 1 268 25 25 LYS N N 120.321 0.30 1 269 26 26 GLU H H 8.520 0.03 1 270 26 26 GLU HA H 4.013 0.03 1 271 26 26 GLU HB2 H 2.062 0.03 2 272 26 26 GLU HB3 H 2.176 0.03 2 273 26 26 GLU HG2 H 2.299 0.03 2 274 26 26 GLU C C 178.519 0.30 1 275 26 26 GLU CA C 60.378 0.30 1 276 26 26 GLU CB C 28.883 0.30 1 277 26 26 GLU CG C 37.411 0.30 1 278 26 26 GLU N N 122.445 0.30 1 279 27 27 GLU H H 8.292 0.03 1 280 27 27 GLU HA H 4.025 0.03 1 281 27 27 GLU HB2 H 2.051 0.03 2 282 27 27 GLU HB3 H 2.156 0.03 2 283 27 27 GLU HG2 H 2.724 0.03 2 284 27 27 GLU HG3 H 2.310 0.03 2 285 27 27 GLU C C 180.729 0.30 1 286 27 27 GLU CA C 59.226 0.30 1 287 27 27 GLU CB C 30.458 0.30 1 288 27 27 GLU CG C 36.942 0.30 1 289 27 27 GLU N N 119.259 0.30 1 290 28 28 ARG H H 8.491 0.03 1 291 28 28 ARG HA H 3.835 0.03 1 292 28 28 ARG HB2 H 2.078 0.03 2 293 28 28 ARG C C 176.877 0.30 1 294 28 28 ARG CA C 60.641 0.30 1 295 28 28 ARG CB C 30.855 0.30 1 296 28 28 ARG CD C 43.758 0.30 1 297 28 28 ARG CG C 28.247 0.30 1 298 28 28 ARG N N 122.003 0.30 1 299 29 29 ALA H H 7.460 0.03 1 300 29 29 ALA HA H 2.759 0.03 1 301 29 29 ALA HB H 0.957 0.03 1 302 29 29 ALA C C 179.873 0.30 1 303 29 29 ALA CA C 55.237 0.30 1 304 29 29 ALA CB C 18.691 0.30 1 305 29 29 ALA N N 121.847 0.30 1 306 30 30 MET H H 8.227 0.03 1 307 30 30 MET HA H 4.526 0.03 1 308 30 30 MET HB2 H 2.534 0.03 2 309 30 30 MET HB3 H 2.891 0.03 2 310 30 30 MET HE H 1.664 0.03 1 311 30 30 MET HG2 H 2.010 0.03 2 312 30 30 MET HG3 H 2.219 0.03 2 313 30 30 MET C C 178.543 0.30 1 314 30 30 MET CA C 56.155 0.30 1 315 30 30 MET CB C 33.383 0.30 1 316 30 30 MET CE C 19.441 0.30 1 317 30 30 MET CG C 33.442 0.30 1 318 30 30 MET N N 114.806 0.30 1 319 31 31 GLY H H 8.295 0.03 1 320 31 31 GLY HA2 H 3.676 0.03 2 321 31 31 GLY HA3 H 3.955 0.03 2 322 31 31 GLY C C 177.116 0.30 1 323 31 31 GLY CA C 47.505 0.30 1 324 31 31 GLY N N 110.613 0.30 1 325 32 32 TRP H H 7.159 0.03 1 326 32 32 TRP HA H 3.991 0.03 1 327 32 32 TRP HB2 H 3.052 0.03 2 328 32 32 TRP HB3 H 3.172 0.03 2 329 32 32 TRP HD1 H 6.769 0.03 1 330 32 32 TRP HE1 H 5.704 0.03 1 331 32 32 TRP HZ2 H 7.457 0.03 1 332 32 32 TRP C C 177.155 0.30 1 333 32 32 TRP CA C 61.676 0.30 1 334 32 32 TRP CB C 28.907 0.30 1 335 32 32 TRP CD1 C 125.465 0.30 1 336 32 32 TRP CZ2 C 114.564 0.30 1 337 32 32 TRP N N 122.938 0.30 1 338 32 32 TRP NE1 N 119.222 0.30 1 339 33 33 TYR H H 8.746 0.03 1 340 33 33 TYR HA H 3.891 0.03 1 341 33 33 TYR HB2 H 3.120 0.03 2 342 33 33 TYR HB3 H 2.784 0.03 2 343 33 33 TYR HD1 H 6.288 0.03 3 344 33 33 TYR HE1 H 6.925 0.03 3 345 33 33 TYR C C 177.361 0.30 1 346 33 33 TYR CA C 63.053 0.30 1 347 33 33 TYR CB C 39.630 0.30 1 348 33 33 TYR CD1 C 133.168 0.30 3 349 33 33 TYR CE1 C 117.762 0.30 3 350 33 33 TYR N N 121.069 0.30 1 351 34 34 TYR H H 8.869 0.03 1 352 34 34 TYR HA H 4.296 0.03 1 353 34 34 TYR HB2 H 3.023 0.03 2 354 34 34 TYR HB3 H 3.285 0.03 2 355 34 34 TYR HD1 H 7.543 0.03 3 356 34 34 TYR HE1 H 6.943 0.03 3 357 34 34 TYR C C 178.856 0.30 1 358 34 34 TYR CA C 62.123 0.30 1 359 34 34 TYR CB C 37.426 0.30 1 360 34 34 TYR CD1 C 133.700 0.30 3 361 34 34 TYR CE1 C 118.599 0.30 3 362 34 34 TYR N N 115.757 0.30 1 363 35 35 TYR H H 7.876 0.03 1 364 35 35 TYR HA H 4.403 0.03 1 365 35 35 TYR HB2 H 3.025 0.03 2 366 35 35 TYR HB3 H 3.173 0.03 2 367 35 35 TYR HD1 H 6.957 0.03 3 368 35 35 TYR HE1 H 7.601 0.03 3 369 35 35 TYR C C 178.838 0.30 1 370 35 35 TYR CA C 61.550 0.30 1 371 35 35 TYR CB C 39.449 0.30 1 372 35 35 TYR CD1 C 133.250 0.30 3 373 35 35 TYR CE1 C 114.309 0.30 3 374 35 35 TYR N N 122.185 0.30 1 375 36 36 LEU H H 8.838 0.03 1 376 36 36 LEU HA H 3.731 0.03 1 377 36 36 LEU HB2 H 1.974 0.03 2 378 36 36 LEU HB3 H 1.333 0.03 2 379 36 36 LEU HD1 H 0.594 0.03 2 380 36 36 LEU HD2 H 0.925 0.03 2 381 36 36 LEU HG H 2.324 0.03 1 382 36 36 LEU C C 178.400 0.30 1 383 36 36 LEU CA C 58.452 0.30 1 384 36 36 LEU CB C 40.790 0.30 1 385 36 36 LEU CD1 C 25.604 0.30 1 386 36 36 LEU CD2 C 22.460 0.30 1 387 36 36 LEU CG C 27.295 0.30 1 388 36 36 LEU N N 123.319 0.30 1 389 37 37 ASP H H 8.714 0.03 1 390 37 37 ASP HA H 4.392 0.03 1 391 37 37 ASP HB2 H 2.322 0.03 2 392 37 37 ASP HB3 H 2.571 0.03 2 393 37 37 ASP C C 177.657 0.30 1 394 37 37 ASP CA C 57.785 0.30 1 395 37 37 ASP CB C 42.562 0.30 1 396 37 37 ASP N N 118.361 0.30 1 397 38 38 ASP H H 7.742 0.03 1 398 38 38 ASP HA H 4.559 0.03 1 399 38 38 ASP HB2 H 2.549 0.03 2 400 38 38 ASP HB3 H 2.842 0.03 2 401 38 38 ASP C C 177.921 0.30 1 402 38 38 ASP CA C 55.949 0.30 1 403 38 38 ASP CB C 42.564 0.30 1 404 38 38 ASP N N 113.426 0.30 1 405 39 39 THR H H 7.681 0.03 1 406 39 39 THR HA H 3.854 0.03 1 407 39 39 THR HB H 3.253 0.03 1 408 39 39 THR HG2 H 0.918 0.03 1 409 39 39 THR C C 174.811 0.30 1 410 39 39 THR CA C 65.324 0.30 1 411 39 39 THR CB C 69.373 0.30 1 412 39 39 THR CG2 C 22.607 0.30 1 413 39 39 THR N N 115.365 0.30 1 414 40 40 LEU H H 8.085 0.03 1 415 40 40 LEU HA H 3.694 0.03 1 416 40 40 LEU HB2 H 0.210 0.03 2 417 40 40 LEU HB3 H 1.410 0.03 2 418 40 40 LEU HD1 H 1.832 0.03 2 419 40 40 LEU HD2 H 0.802 0.03 2 420 40 40 LEU HG H 0.848 0.03 1 421 40 40 LEU C C 176.218 0.30 1 422 40 40 LEU CA C 55.842 0.30 1 423 40 40 LEU CB C 40.057 0.30 1 424 40 40 LEU CD1 C 27.518 0.30 1 425 40 40 LEU CD2 C 25.941 0.30 1 426 40 40 LEU CG C 26.151 0.30 1 427 40 40 LEU N N 121.147 0.30 1 428 41 41 GLU H H 7.588 0.03 1 429 41 41 GLU HA H 4.347 0.03 1 430 41 41 GLU HB2 H 1.777 0.03 2 431 41 41 GLU HB3 H 1.945 0.03 2 432 41 41 GLU HG2 H 2.177 0.03 2 433 41 41 GLU C C 174.980 0.30 1 434 41 41 GLU CA C 54.700 0.30 1 435 41 41 GLU CB C 28.595 0.30 1 436 41 41 GLU CG C 35.952 0.30 1 437 41 41 GLU N N 124.765 0.30 1 438 42 42 PHE H H 7.795 0.03 1 439 42 42 PHE HA H 4.653 0.03 1 440 42 42 PHE HB2 H 2.992 0.03 2 441 42 42 PHE HB3 H 2.661 0.03 2 442 42 42 PHE HD1 H 7.137 0.03 3 443 42 42 PHE HE1 H 7.226 0.03 3 444 42 42 PHE CA C 56.624 0.30 1 445 42 42 PHE CB C 39.663 0.30 1 446 42 42 PHE CD1 C 134.638 0.30 3 447 42 42 PHE N N 123.306 0.30 1 448 43 43 PRO HA H 5.502 0.03 1 449 43 43 PRO HB2 H 2.180 0.03 2 450 43 43 PRO HB3 H 2.331 0.03 2 451 43 43 PRO HD2 H 3.561 0.03 2 452 43 43 PRO HD3 H 3.779 0.03 2 453 43 43 PRO HG2 H 2.018 0.03 2 454 43 43 PRO HG3 H 1.975 0.03 2 455 43 43 PRO C C 175.627 0.30 1 456 43 43 PRO CA C 62.505 0.30 1 457 43 43 PRO CB C 36.035 0.30 1 458 43 43 PRO CD C 50.511 0.30 1 459 43 43 PRO CG C 24.582 0.30 1 460 44 44 PHE H H 8.001 0.03 1 461 44 44 PHE HA H 5.156 0.03 1 462 44 44 PHE HB2 H 3.270 0.03 2 463 44 44 PHE HB3 H 3.319 0.03 2 464 44 44 PHE HD1 H 7.185 0.03 3 465 44 44 PHE HE1 H 7.117 0.03 3 466 44 44 PHE C C 173.238 0.30 1 467 44 44 PHE CA C 55.739 0.30 1 468 44 44 PHE CB C 41.600 0.30 1 469 44 44 PHE CD1 C 133.934 0.30 3 470 44 44 PHE N N 114.137 0.30 1 471 45 45 MET H H 9.438 0.03 1 472 45 45 MET HA H 5.299 0.03 1 473 45 45 MET HB2 H 2.224 0.03 2 474 45 45 MET HB3 H 2.019 0.03 2 475 45 45 MET HE H 2.060 0.03 1 476 45 45 MET HG2 H 2.647 0.03 2 477 45 45 MET HG3 H 2.790 0.03 2 478 45 45 MET C C 175.990 0.30 1 479 45 45 MET CA C 54.362 0.30 1 480 45 45 MET CB C 33.277 0.30 1 481 45 45 MET CE C 16.691 0.30 1 482 45 45 MET CG C 32.713 0.30 1 483 45 45 MET N N 121.063 0.30 1 484 46 46 GLY H H 9.208 0.03 1 485 46 46 GLY HA2 H 5.133 0.03 2 486 46 46 GLY HA3 H 3.383 0.03 2 487 46 46 GLY C C 171.493 0.30 1 488 46 46 GLY CA C 45.283 0.30 1 489 46 46 GLY N N 108.155 0.30 1 490 47 47 LYS H H 9.096 0.03 1 491 47 47 LYS HA H 5.137 0.03 1 492 47 47 LYS HB2 H 1.706 0.03 2 493 47 47 LYS HB3 H 1.830 0.03 2 494 47 47 LYS HD2 H 1.591 0.03 2 495 47 47 LYS HD3 H 1.684 0.03 2 496 47 47 LYS HE2 H 2.884 0.03 2 497 47 47 LYS HG2 H 1.379 0.03 2 498 47 47 LYS HG3 H 1.450 0.03 2 499 47 47 LYS C C 175.252 0.30 1 500 47 47 LYS CA C 54.587 0.30 1 501 47 47 LYS CB C 34.463 0.30 1 502 47 47 LYS CD C 29.158 0.30 1 503 47 47 LYS CE C 42.000 0.30 1 504 47 47 LYS CG C 24.691 0.30 1 505 47 47 LYS N N 120.280 0.30 1 506 48 48 TRP H H 9.618 0.03 1 507 48 48 TRP HA H 5.455 0.03 1 508 48 48 TRP HB2 H 2.680 0.03 2 509 48 48 TRP HB3 H 3.399 0.03 2 510 48 48 TRP HD1 H 7.120 0.03 1 511 48 48 TRP HE1 H 10.922 0.03 1 512 48 48 TRP HE3 H 7.055 0.03 1 513 48 48 TRP HH2 H 6.989 0.03 1 514 48 48 TRP HZ2 H 7.591 0.03 1 515 48 48 TRP HZ3 H 7.233 0.03 1 516 48 48 TRP C C 175.209 0.30 1 517 48 48 TRP CA C 54.190 0.30 1 518 48 48 TRP CB C 31.419 0.30 1 519 48 48 TRP CD1 C 124.934 0.30 1 520 48 48 TRP CH2 C 124.740 0.30 1 521 48 48 TRP CZ2 C 114.590 0.30 1 522 48 48 TRP N N 128.076 0.30 1 523 48 48 TRP NE1 N 130.489 0.30 1 524 49 49 LYS H H 8.747 0.03 1 525 49 49 LYS HA H 4.471 0.03 1 526 49 49 LYS HB2 H 1.578 0.03 2 527 49 49 LYS HB3 H 1.792 0.03 2 528 49 49 LYS HD2 H 1.654 0.03 2 529 49 49 LYS HE2 H 2.928 0.03 2 530 49 49 LYS HG2 H 1.284 0.03 2 531 49 49 LYS HG3 H 1.436 0.03 2 532 49 49 LYS C C 174.052 0.30 1 533 49 49 LYS CA C 55.552 0.30 1 534 49 49 LYS CB C 32.437 0.30 1 535 49 49 LYS CD C 29.345 0.30 1 536 49 49 LYS CE C 42.000 0.30 1 537 49 49 LYS CG C 25.167 0.30 1 538 49 49 LYS N N 129.858 0.30 1 539 50 50 LYS H H 7.902 0.03 1 540 50 50 LYS HA H 3.997 0.03 1 541 50 50 LYS HB2 H 0.633 0.03 2 542 50 50 LYS HB3 H 1.281 0.03 2 543 50 50 LYS HD2 H 0.900 0.03 2 544 50 50 LYS HD3 H 1.058 0.03 2 545 50 50 LYS HE2 H 2.556 0.03 2 546 50 50 LYS HG2 H 0.759 0.03 2 547 50 50 LYS C C 175.606 0.30 1 548 50 50 LYS CA C 55.492 0.30 1 549 50 50 LYS CB C 33.659 0.30 1 550 50 50 LYS CD C 29.200 0.30 1 551 50 50 LYS CE C 41.977 0.30 1 552 50 50 LYS CG C 24.133 0.30 1 553 50 50 LYS N N 124.789 0.30 1 554 51 51 LYS H H 8.558 0.03 1 555 51 51 LYS HA H 4.364 0.03 1 556 51 51 LYS HB2 H 1.650 0.03 2 557 51 51 LYS HB3 H 1.742 0.03 2 558 51 51 LYS HD2 H 1.644 0.03 2 559 51 51 LYS HG2 H 1.302 0.03 2 560 51 51 LYS C C 176.441 0.30 1 561 51 51 LYS CA C 56.265 0.30 1 562 51 51 LYS CB C 33.276 0.30 1 563 51 51 LYS CD C 29.362 0.30 1 564 51 51 LYS CE C 42.187 0.30 1 565 51 51 LYS CG C 25.004 0.30 1 566 51 51 LYS N N 127.402 0.30 1 567 52 52 SER H H 8.466 0.03 1 568 52 52 SER HA H 4.520 0.03 1 569 52 52 SER HB2 H 3.869 0.03 2 570 52 52 SER CA C 57.571 0.30 1 571 52 52 SER CB C 64.103 0.30 1 572 52 52 SER N N 120.046 0.30 1 573 53 53 ARG HA H 4.237 0.03 1 574 53 53 ARG HB2 H 1.828 0.03 2 575 53 53 ARG HB3 H 1.901 0.03 2 576 53 53 ARG HD2 H 3.197 0.03 2 577 53 53 ARG HG2 H 1.665 0.03 2 578 53 53 ARG CA C 57.709 0.30 1 579 53 53 ARG CB C 30.525 0.30 1 580 53 53 ARG CD C 43.387 0.30 1 581 53 53 ARG CG C 27.616 0.30 1 582 54 54 LYS HA H 4.253 0.03 1 583 54 54 LYS HB2 H 1.791 0.03 2 584 54 54 LYS HB3 H 1.869 0.03 2 585 54 54 LYS HD2 H 1.672 0.03 2 586 54 54 LYS HE2 H 3.020 0.03 2 587 54 54 LYS HG2 H 1.446 0.03 2 588 54 54 LYS HG3 H 1.383 0.03 2 589 54 54 LYS CA C 57.759 0.30 1 590 54 54 LYS CB C 33.192 0.30 1 591 54 54 LYS CD C 29.085 0.30 1 592 54 54 LYS CE C 42.211 0.30 1 593 54 54 LYS CG C 25.028 0.30 1 594 55 55 THR HA H 4.495 0.03 1 595 55 55 THR HB H 4.391 0.03 1 596 55 55 THR HG2 H 1.154 0.03 1 597 55 55 THR CA C 60.942 0.30 1 598 55 55 THR CB C 70.190 0.30 1 599 55 55 THR CG2 C 21.692 0.30 1 600 56 56 SER HA H 4.327 0.03 1 601 56 56 SER HB2 H 4.012 0.03 2 602 56 56 SER HB3 H 3.981 0.03 2 603 56 56 SER C C 174.131 0.30 1 604 56 56 SER CA C 59.128 0.30 1 605 56 56 SER CB C 63.031 0.30 1 606 57 57 THR H H 7.770 0.03 1 607 57 57 THR HA H 4.351 0.03 1 608 57 57 THR HB H 4.091 0.03 1 609 57 57 THR HG2 H 1.144 0.03 1 610 57 57 THR C C 173.782 0.30 1 611 57 57 THR CA C 61.650 0.30 1 612 57 57 THR CB C 70.435 0.30 1 613 57 57 THR CG2 C 21.762 0.30 1 614 57 57 THR N N 115.196 0.30 1 615 58 58 ILE H H 8.385 0.03 1 616 58 58 ILE HA H 4.248 0.03 1 617 58 58 ILE HB H 1.726 0.03 1 618 58 58 ILE HD1 H 0.769 0.03 1 619 58 58 ILE HG12 H 1.023 0.03 1 620 58 58 ILE HG13 H 1.467 0.03 1 621 58 58 ILE HG2 H 0.686 0.03 1 622 58 58 ILE C C 175.694 0.30 1 623 58 58 ILE CA C 60.712 0.30 1 624 58 58 ILE CB C 39.014 0.30 1 625 58 58 ILE CD1 C 12.843 0.30 1 626 58 58 ILE CG1 C 27.818 0.30 1 627 58 58 ILE CG2 C 17.691 0.30 1 628 58 58 ILE N N 124.675 0.30 1 629 59 59 GLU H H 8.455 0.03 1 630 59 59 GLU HA H 4.425 0.03 1 631 59 59 GLU HB2 H 1.763 0.03 2 632 59 59 GLU HB3 H 1.833 0.03 2 633 59 59 GLU HG2 H 2.010 0.03 2 634 59 59 GLU HG3 H 2.127 0.03 2 635 59 59 GLU C C 174.608 0.30 1 636 59 59 GLU CA C 54.999 0.30 1 637 59 59 GLU CB C 31.761 0.30 1 638 59 59 GLU CG C 36.164 0.30 1 639 59 59 GLU N N 128.451 0.30 1 640 60 60 GLU H H 8.525 0.03 1 641 60 60 GLU HA H 4.935 0.03 1 642 60 60 GLU HB2 H 1.858 0.03 2 643 60 60 GLU HG2 H 1.980 0.03 2 644 60 60 GLU HG3 H 2.090 0.03 2 645 60 60 GLU C C 175.927 0.30 1 646 60 60 GLU CA C 55.307 0.30 1 647 60 60 GLU CB C 31.697 0.30 1 648 60 60 GLU CG C 37.142 0.30 1 649 60 60 GLU N N 124.162 0.30 1 650 61 61 LYS H H 8.727 0.03 1 651 61 61 LYS HA H 4.747 0.03 1 652 61 61 LYS HB2 H 1.926 0.03 2 653 61 61 LYS HB3 H 1.761 0.03 2 654 61 61 LYS HD2 H 1.554 0.03 2 655 61 61 LYS HE2 H 2.780 0.03 2 656 61 61 LYS HE3 H 2.833 0.03 2 657 61 61 LYS HG2 H 1.400 0.03 2 658 61 61 LYS HG3 H 1.350 0.03 2 659 61 61 LYS C C 175.764 0.30 1 660 61 61 LYS CA C 54.948 0.30 1 661 61 61 LYS CB C 35.723 0.30 1 662 61 61 LYS CD C 29.122 0.30 1 663 61 61 LYS CE C 41.700 0.30 1 664 61 61 LYS CG C 24.353 0.30 1 665 61 61 LYS N N 125.113 0.30 1 666 62 62 THR H H 8.927 0.03 1 667 62 62 THR HA H 4.980 0.03 1 668 62 62 THR HB H 4.109 0.03 1 669 62 62 THR HG2 H 1.251 0.03 1 670 62 62 THR C C 174.045 0.30 1 671 62 62 THR CA C 63.429 0.30 1 672 62 62 THR CB C 68.825 0.30 1 673 62 62 THR CG2 C 22.147 0.30 1 674 62 62 THR N N 122.476 0.30 1 675 63 63 VAL H H 9.258 0.03 1 676 63 63 VAL HA H 5.228 0.03 1 677 63 63 VAL HB H 2.052 0.03 1 678 63 63 VAL HG1 H 0.498 0.03 2 679 63 63 VAL HG2 H 0.942 0.03 2 680 63 63 VAL C C 173.626 0.30 1 681 63 63 VAL CA C 58.602 0.30 1 682 63 63 VAL CB C 36.501 0.30 1 683 63 63 VAL CG1 C 17.733 0.30 1 684 63 63 VAL CG2 C 22.429 0.30 1 685 63 63 VAL N N 119.634 0.30 1 686 64 64 GLU H H 8.963 0.03 1 687 64 64 GLU HA H 4.713 0.03 1 688 64 64 GLU HB2 H 1.708 0.03 2 689 64 64 GLU HB3 H 1.956 0.03 2 690 64 64 GLU HG2 H 1.964 0.03 2 691 64 64 GLU HG3 H 2.061 0.03 2 692 64 64 GLU C C 174.988 0.30 1 693 64 64 GLU CA C 55.428 0.30 1 694 64 64 GLU CB C 32.029 0.30 1 695 64 64 GLU CG C 37.069 0.30 1 696 64 64 GLU N N 121.752 0.30 1 697 65 65 VAL H H 9.599 0.03 1 698 65 65 VAL HA H 3.900 0.03 1 699 65 65 VAL HB H 0.784 0.03 1 700 65 65 VAL HG1 H 0.435 0.03 2 701 65 65 VAL HG2 H 0.573 0.03 2 702 65 65 VAL C C 175.851 0.30 1 703 65 65 VAL CA C 62.658 0.30 1 704 65 65 VAL CB C 29.633 0.30 1 705 65 65 VAL CG1 C 20.721 0.30 1 706 65 65 VAL CG2 C 22.231 0.30 1 707 65 65 VAL N N 128.015 0.30 1 708 66 66 LEU H H 8.729 0.03 1 709 66 66 LEU HA H 4.048 0.03 1 710 66 66 LEU HB2 H 1.365 0.03 2 711 66 66 LEU HB3 H 1.286 0.03 2 712 66 66 LEU HD1 H 0.659 0.03 2 713 66 66 LEU HD2 H 0.696 0.03 2 714 66 66 LEU HG H 0.702 0.03 1 715 66 66 LEU C C 177.737 0.30 1 716 66 66 LEU CA C 56.365 0.30 1 717 66 66 LEU CB C 43.529 0.30 1 718 66 66 LEU CD1 C 22.475 0.30 1 719 66 66 LEU CD2 C 25.878 0.30 1 720 66 66 LEU CG C 26.036 0.30 1 721 66 66 LEU N N 126.315 0.30 1 722 67 67 GLY H H 6.857 0.03 1 723 67 67 GLY HA2 H 1.186 0.03 2 724 67 67 GLY HA3 H 3.356 0.03 2 725 67 67 GLY C C 172.107 0.30 1 726 67 67 GLY CA C 43.713 0.30 1 727 67 67 GLY N N 105.574 0.30 1 728 68 68 MET H H 8.186 0.03 1 729 68 68 MET HA H 4.792 0.03 1 730 68 68 MET HB2 H 1.700 0.03 2 731 68 68 MET HB3 H 2.249 0.03 2 732 68 68 MET HE H 1.787 0.03 1 733 68 68 MET HG2 H 2.536 0.03 2 734 68 68 MET C C 178.820 0.30 1 735 68 68 MET CA C 53.874 0.30 1 736 68 68 MET CB C 30.684 0.30 1 737 68 68 MET CE C 16.441 0.30 1 738 68 68 MET N N 117.047 0.30 1 739 69 69 ALA H H 8.084 0.03 1 740 69 69 ALA HA H 4.355 0.03 1 741 69 69 ALA HB H 1.132 0.03 1 742 69 69 ALA CA C 51.252 0.30 1 743 69 69 ALA CB C 17.576 0.30 1 744 69 69 ALA N N 124.941 0.30 1 745 70 70 PRO HA H 4.325 0.03 1 746 70 70 PRO HB2 H 1.773 0.03 2 747 70 70 PRO HB3 H 2.398 0.03 2 748 70 70 PRO HD2 H 3.727 0.03 2 749 70 70 PRO HD3 H 3.341 0.03 2 750 70 70 PRO HG2 H 1.910 0.03 2 751 70 70 PRO HG3 H 2.082 0.03 2 752 70 70 PRO C C 177.078 0.30 1 753 70 70 PRO CA C 63.913 0.30 1 754 70 70 PRO CB C 32.200 0.30 1 755 70 70 PRO CD C 50.192 0.30 1 756 70 70 PRO CG C 28.563 0.30 1 757 71 71 ASP H H 8.452 0.03 1 758 71 71 ASP HA H 2.985 0.03 1 759 71 71 ASP HB2 H 1.736 0.03 2 760 71 71 ASP HB3 H 2.005 0.03 2 761 71 71 ASP C C 177.621 0.30 1 762 71 71 ASP CA C 57.685 0.30 1 763 71 71 ASP CB C 38.712 0.30 1 764 71 71 ASP N N 124.341 0.30 1 765 72 72 ASP H H 8.082 0.03 1 766 72 72 ASP HA H 4.190 0.03 1 767 72 72 ASP HB2 H 2.563 0.03 2 768 72 72 ASP HB3 H 2.694 0.03 2 769 72 72 ASP C C 177.629 0.30 1 770 72 72 ASP CA C 55.281 0.30 1 771 72 72 ASP CB C 39.653 0.30 1 772 72 72 ASP N N 117.220 0.30 1 773 73 73 GLU H H 7.851 0.03 1 774 73 73 GLU HA H 4.414 0.03 1 775 73 73 GLU HB2 H 1.941 0.03 2 776 73 73 GLU HB3 H 2.148 0.03 2 777 73 73 GLU HG2 H 2.123 0.03 2 778 73 73 GLU HG3 H 2.200 0.03 2 779 73 73 GLU C C 178.215 0.30 1 780 73 73 GLU CA C 56.476 0.30 1 781 73 73 GLU CB C 30.030 0.30 1 782 73 73 GLU CG C 36.377 0.30 1 783 73 73 GLU N N 119.078 0.30 1 784 74 74 CYS H H 7.548 0.03 1 785 74 74 CYS HA H 5.755 0.03 1 786 74 74 CYS HB2 H 2.701 0.03 2 787 74 74 CYS HB3 H 3.809 0.03 2 788 74 74 CYS C C 172.107 0.30 1 789 74 74 CYS CA C 58.768 0.30 1 790 74 74 CYS CB C 29.484 0.30 1 791 74 74 CYS N N 118.751 0.30 1 792 75 75 LEU H H 7.230 0.03 1 793 75 75 LEU HA H 4.112 0.03 1 794 75 75 LEU HB2 H 1.823 0.03 2 795 75 75 LEU HB3 H 1.508 0.03 2 796 75 75 LEU HD1 H 0.818 0.03 2 797 75 75 LEU HD2 H 0.938 0.03 2 798 75 75 LEU HG H 1.646 0.03 1 799 75 75 LEU C C 178.074 0.30 1 800 75 75 LEU CA C 56.255 0.30 1 801 75 75 LEU CB C 41.986 0.30 1 802 75 75 LEU CD1 C 23.257 0.30 1 803 75 75 LEU CD2 C 25.271 0.30 1 804 75 75 LEU CG C 27.496 0.30 1 805 75 75 LEU N N 114.163 0.30 1 806 76 76 LYS H H 8.879 0.03 1 807 76 76 LYS HA H 4.899 0.03 1 808 76 76 LYS HB2 H 1.876 0.03 2 809 76 76 LYS HB3 H 2.084 0.03 2 810 76 76 LYS HD2 H 1.780 0.03 2 811 76 76 LYS HE2 H 3.061 0.03 2 812 76 76 LYS HG2 H 1.520 0.03 2 813 76 76 LYS C C 176.132 0.30 1 814 76 76 LYS CA C 56.177 0.30 1 815 76 76 LYS CB C 34.600 0.30 1 816 76 76 LYS CD C 29.208 0.30 1 817 76 76 LYS CE C 42.450 0.30 1 818 76 76 LYS CG C 25.299 0.30 1 819 76 76 LYS N N 114.777 0.30 1 820 77 77 ASP H H 8.443 0.03 1 821 77 77 ASP HA H 4.773 0.03 1 822 77 77 ASP HB2 H 2.450 0.03 2 823 77 77 ASP HB3 H 2.682 0.03 2 824 77 77 ASP C C 172.917 0.30 1 825 77 77 ASP CA C 52.303 0.30 1 826 77 77 ASP CB C 43.280 0.30 1 827 77 77 ASP N N 120.755 0.30 1 828 78 78 MET H H 8.855 0.03 1 829 78 78 MET HA H 4.984 0.03 1 830 78 78 MET HB2 H 0.659 0.03 2 831 78 78 MET HB3 H 1.266 0.03 2 832 78 78 MET HE H 2.158 0.03 1 833 78 78 MET HG2 H 0.933 0.03 2 834 78 78 MET HG3 H 1.184 0.03 2 835 78 78 MET C C 175.616 0.30 1 836 78 78 MET CA C 52.745 0.30 1 837 78 78 MET CB C 34.896 0.30 1 838 78 78 MET CE C 22.692 0.30 1 839 78 78 MET CG C 32.220 0.30 1 840 78 78 MET N N 116.088 0.30 1 841 79 79 TYR H H 7.482 0.03 1 842 79 79 TYR HA H 5.269 0.03 1 843 79 79 TYR HB2 H 2.648 0.03 2 844 79 79 TYR HB3 H 2.674 0.03 2 845 79 79 TYR HD1 H 6.988 0.03 3 846 79 79 TYR HE1 H 7.160 0.03 3 847 79 79 TYR C C 174.121 0.30 1 848 79 79 TYR CA C 57.018 0.30 1 849 79 79 TYR CB C 41.785 0.30 1 850 79 79 TYR CD1 C 133.700 0.30 3 851 79 79 TYR CE1 C 118.663 0.30 3 852 79 79 TYR N N 124.867 0.30 1 853 80 80 VAL H H 9.314 0.03 1 854 80 80 VAL HA H 4.946 0.03 1 855 80 80 VAL HB H 2.069 0.03 1 856 80 80 VAL HG1 H 0.491 0.03 2 857 80 80 VAL HG2 H 0.904 0.03 2 858 80 80 VAL C C 174.388 0.30 1 859 80 80 VAL CA C 58.294 0.30 1 860 80 80 VAL CB C 34.612 0.30 1 861 80 80 VAL CG1 C 18.441 0.30 1 862 80 80 VAL CG2 C 24.057 0.30 1 863 80 80 VAL N N 112.084 0.30 1 864 81 81 GLU H H 8.402 0.03 1 865 81 81 GLU HA H 4.877 0.03 1 866 81 81 GLU HB2 H 1.484 0.03 2 867 81 81 GLU HB3 H 1.554 0.03 2 868 81 81 GLU HG2 H 1.829 0.03 2 869 81 81 GLU HG3 H 1.914 0.03 2 870 81 81 GLU C C 176.025 0.30 1 871 81 81 GLU CA C 54.996 0.30 1 872 81 81 GLU CB C 30.712 0.30 1 873 81 81 GLU CG C 36.809 0.30 1 874 81 81 GLU N N 121.666 0.30 1 875 82 82 VAL H H 8.981 0.03 1 876 82 82 VAL HA H 5.406 0.03 1 877 82 82 VAL HB H 1.638 0.03 1 878 82 82 VAL HG1 H 0.065 0.03 2 879 82 82 VAL HG2 H 0.438 0.03 2 880 82 82 VAL C C 173.001 0.30 1 881 82 82 VAL CA C 57.435 0.30 1 882 82 82 VAL CB C 35.006 0.30 1 883 82 82 VAL CG1 C 19.569 0.30 1 884 82 82 VAL CG2 C 23.316 0.30 1 885 82 82 VAL N N 116.081 0.30 1 886 83 83 ALA H H 8.927 0.03 1 887 83 83 ALA HA H 5.039 0.03 1 888 83 83 ALA HB H 1.417 0.03 1 889 83 83 ALA C C 177.238 0.30 1 890 83 83 ALA CA C 50.213 0.30 1 891 83 83 ALA CB C 23.007 0.30 1 892 83 83 ALA N N 122.476 0.30 1 893 84 84 ASP H H 8.931 0.03 1 894 84 84 ASP HA H 4.833 0.03 1 895 84 84 ASP HB2 H 2.629 0.03 2 896 84 84 ASP HB3 H 2.968 0.03 2 897 84 84 ASP C C 177.675 0.30 1 898 84 84 ASP CA C 54.800 0.30 1 899 84 84 ASP CB C 41.856 0.30 1 900 84 84 ASP N N 121.522 0.30 1 901 85 85 ILE H H 8.257 0.03 1 902 85 85 ILE HA H 4.226 0.03 1 903 85 85 ILE HB H 1.916 0.03 1 904 85 85 ILE HD1 H 0.862 0.03 1 905 85 85 ILE HG12 H 1.262 0.03 1 906 85 85 ILE HG13 H 1.455 0.03 1 907 85 85 ILE HG2 H 0.940 0.03 1 908 85 85 ILE C C 177.637 0.30 1 909 85 85 ILE CA C 62.159 0.30 1 910 85 85 ILE CB C 37.783 0.30 1 911 85 85 ILE CD1 C 13.422 0.30 1 912 85 85 ILE CG1 C 27.588 0.30 1 913 85 85 ILE CG2 C 17.927 0.30 1 914 85 85 ILE N N 123.474 0.30 1 915 86 86 GLY H H 8.939 0.03 1 916 86 86 GLY HA2 H 4.025 0.03 2 917 86 86 GLY C C 175.264 0.30 1 918 86 86 GLY CA C 45.714 0.30 1 919 86 86 GLY N N 114.051 0.30 1 920 87 87 GLY H H 8.035 0.03 1 921 87 87 GLY HA2 H 4.273 0.03 2 922 87 87 GLY HA3 H 3.900 0.03 2 923 87 87 GLY C C 174.357 0.30 1 924 87 87 GLY CA C 45.402 0.30 1 925 87 87 GLY N N 109.266 0.30 1 926 88 88 LYS H H 8.602 0.03 1 927 88 88 LYS HA H 4.369 0.03 1 928 88 88 LYS HB2 H 1.788 0.03 2 929 88 88 LYS HB3 H 1.913 0.03 2 930 88 88 LYS HD2 H 1.691 0.03 2 931 88 88 LYS HE2 H 3.022 0.03 2 932 88 88 LYS HG2 H 1.443 0.03 2 933 88 88 LYS C C 176.979 0.30 1 934 88 88 LYS CA C 56.597 0.30 1 935 88 88 LYS CB C 32.994 0.30 1 936 88 88 LYS CD C 29.149 0.30 1 937 88 88 LYS CE C 42.233 0.30 1 938 88 88 LYS CG C 24.800 0.30 1 939 88 88 LYS N N 121.374 0.30 1 940 89 89 ASP H H 8.302 0.03 1 941 89 89 ASP HA H 4.544 0.03 1 942 89 89 ASP HB2 H 2.646 0.03 2 943 89 89 ASP HB3 H 2.755 0.03 2 944 89 89 ASP C C 175.921 0.30 1 945 89 89 ASP CA C 55.010 0.30 1 946 89 89 ASP CB C 41.467 0.30 1 947 89 89 ASP N N 120.781 0.30 1 948 90 90 ASP H H 8.285 0.03 1 949 90 90 ASP HA H 4.631 0.03 1 950 90 90 ASP HB2 H 2.686 0.03 2 951 90 90 ASP C C 175.926 0.30 1 952 90 90 ASP CA C 54.150 0.30 1 953 90 90 ASP CB C 40.798 0.30 1 954 90 90 ASP N N 119.201 0.30 1 955 91 91 ASP H H 7.918 0.03 1 956 91 91 ASP HA H 4.622 0.03 1 957 91 91 ASP HB2 H 2.559 0.03 2 958 91 91 ASP HB3 H 2.619 0.03 2 959 91 91 ASP C C 174.760 0.30 1 960 91 91 ASP CA C 54.472 0.30 1 961 91 91 ASP CB C 41.560 0.30 1 962 91 91 ASP N N 121.892 0.30 1 963 92 92 VAL H H 7.682 0.03 1 964 92 92 VAL HA H 4.624 0.03 1 965 92 92 VAL HB H 1.766 0.03 1 966 92 92 VAL HG1 H 0.739 0.03 2 967 92 92 VAL HG2 H 0.761 0.03 2 968 92 92 VAL C C 175.581 0.30 1 969 92 92 VAL CA C 61.006 0.30 1 970 92 92 VAL CB C 34.119 0.30 1 971 92 92 VAL CG1 C 20.899 0.30 1 972 92 92 VAL CG2 C 21.441 0.30 1 973 92 92 VAL N N 120.488 0.30 1 974 93 93 TYR H H 9.159 0.03 1 975 93 93 TYR HA H 4.902 0.03 1 976 93 93 TYR HB2 H 2.552 0.03 2 977 93 93 TYR HB3 H 3.159 0.03 2 978 93 93 TYR HD1 H 7.138 0.03 3 979 93 93 TYR HE1 H 6.811 0.03 3 980 93 93 TYR C C 174.495 0.30 1 981 93 93 TYR CA C 56.006 0.30 1 982 93 93 TYR CB C 41.428 0.30 1 983 93 93 TYR CD1 C 133.710 0.30 3 984 93 93 TYR CE1 C 118.300 0.30 3 985 93 93 TYR N N 125.331 0.30 1 986 94 94 THR H H 8.423 0.03 1 987 94 94 THR HA H 5.023 0.03 1 988 94 94 THR HB H 3.950 0.03 1 989 94 94 THR HG2 H 1.061 0.03 1 990 94 94 THR C C 173.475 0.30 1 991 94 94 THR CA C 61.820 0.30 1 992 94 94 THR CB C 69.855 0.30 1 993 94 94 THR CG2 C 22.753 0.30 1 994 94 94 THR N N 115.914 0.30 1 995 95 95 ALA H H 9.176 0.03 1 996 95 95 ALA HA H 4.742 0.03 1 997 95 95 ALA HB H 0.323 0.03 1 998 95 95 ALA C C 176.686 0.30 1 999 95 95 ALA CA C 50.109 0.30 1 1000 95 95 ALA CB C 21.940 0.30 1 1001 95 95 ALA N N 129.230 0.30 1 1002 96 96 LYS H H 9.286 0.03 1 1003 96 96 LYS HA H 3.975 0.03 1 1004 96 96 LYS HB2 H 1.760 0.03 2 1005 96 96 LYS HB3 H 1.945 0.03 2 1006 96 96 LYS HD2 H 1.746 0.03 2 1007 96 96 LYS HE2 H 3.056 0.03 2 1008 96 96 LYS HE3 H 3.129 0.03 2 1009 96 96 LYS HG2 H 1.044 0.03 2 1010 96 96 LYS HG3 H 1.553 0.03 2 1011 96 96 LYS C C 178.504 0.30 1 1012 96 96 LYS CA C 57.566 0.30 1 1013 96 96 LYS CB C 32.444 0.30 1 1014 96 96 LYS CD C 29.628 0.30 1 1015 96 96 LYS CE C 42.352 0.30 1 1016 96 96 LYS CG C 26.717 0.30 1 1017 96 96 LYS N N 123.397 0.30 1 1018 97 97 LEU H H 8.259 0.03 1 1019 97 97 LEU HA H 4.024 0.03 1 1020 97 97 LEU HB2 H 1.040 0.03 2 1021 97 97 LEU HB3 H 1.596 0.03 2 1022 97 97 LEU HD1 H 1.008 0.03 2 1023 97 97 LEU HD2 H 1.777 0.03 2 1024 97 97 LEU HG H 0.709 0.03 1 1025 97 97 LEU C C 177.310 0.30 1 1026 97 97 LEU CA C 57.528 0.30 1 1027 97 97 LEU CB C 41.959 0.30 1 1028 97 97 LEU CD1 C 21.854 0.30 1 1029 97 97 LEU CD2 C 27.192 0.30 1 1030 97 97 LEU CG C 27.192 0.30 1 1031 97 97 LEU N N 126.239 0.30 1 1032 98 98 SER H H 8.605 0.03 1 1033 98 98 SER HA H 4.206 0.03 1 1034 98 98 SER HB2 H 3.683 0.03 2 1035 98 98 SER HB3 H 4.102 0.03 2 1036 98 98 SER C C 174.891 0.30 1 1037 98 98 SER CA C 60.222 0.30 1 1038 98 98 SER CB C 62.821 0.30 1 1039 98 98 SER N N 109.075 0.30 1 1040 99 99 ASP H H 7.780 0.03 1 1041 99 99 ASP HA H 5.146 0.03 1 1042 99 99 ASP HB2 H 2.978 0.03 2 1043 99 99 ASP HB3 H 3.599 0.03 2 1044 99 99 ASP C C 174.431 0.30 1 1045 99 99 ASP CA C 54.767 0.30 1 1046 99 99 ASP CB C 41.760 0.30 1 1047 99 99 ASP N N 122.753 0.30 1 1048 100 100 ILE H H 7.734 0.03 1 1049 100 100 ILE HA H 5.077 0.03 1 1050 100 100 ILE HB H 2.325 0.03 1 1051 100 100 ILE HD1 H 0.316 0.03 1 1052 100 100 ILE HG12 H 1.156 0.03 1 1053 100 100 ILE HG13 H 1.406 0.03 1 1054 100 100 ILE HG2 H 0.699 0.03 1 1055 100 100 ILE C C 175.443 0.30 1 1056 100 100 ILE CA C 58.250 0.30 1 1057 100 100 ILE CB C 38.692 0.30 1 1058 100 100 ILE CD1 C 11.177 0.30 1 1059 100 100 ILE CG1 C 26.757 0.30 1 1060 100 100 ILE CG2 C 17.096 0.30 1 1061 100 100 ILE N N 121.614 0.30 1 1062 101 101 GLU H H 8.997 0.03 1 1063 101 101 GLU HA H 4.745 0.03 1 1064 101 101 GLU HB2 H 1.952 0.03 2 1065 101 101 GLU HB3 H 2.070 0.03 2 1066 101 101 GLU HG2 H 2.154 0.03 2 1067 101 101 GLU HG3 H 2.295 0.03 2 1068 101 101 GLU C C 175.600 0.30 1 1069 101 101 GLU CA C 54.305 0.30 1 1070 101 101 GLU CB C 31.723 0.30 1 1071 101 101 GLU CG C 36.162 0.30 1 1072 101 101 GLU N N 128.195 0.30 1 1073 102 102 ALA H H 9.114 0.03 1 1074 102 102 ALA HA H 4.562 0.03 1 1075 102 102 ALA HB H 1.166 0.03 1 1076 102 102 ALA C C 177.096 0.30 1 1077 102 102 ALA CA C 52.733 0.30 1 1078 102 102 ALA CB C 20.886 0.30 1 1079 102 102 ALA N N 130.836 0.30 1 1080 103 103 ILE H H 8.659 0.03 1 1081 103 103 ILE HA H 4.240 0.03 1 1082 103 103 ILE HB H 1.586 0.03 1 1083 103 103 ILE HD1 H 0.794 0.03 1 1084 103 103 ILE HG12 H 1.081 0.03 1 1085 103 103 ILE HG13 H 1.551 0.03 1 1086 103 103 ILE HG2 H 0.889 0.03 1 1087 103 103 ILE C C 174.193 0.30 1 1088 103 103 ILE CA C 60.697 0.30 1 1089 103 103 ILE CB C 40.322 0.30 1 1090 103 103 ILE CD1 C 13.555 0.30 1 1091 103 103 ILE CG1 C 27.162 0.30 1 1092 103 103 ILE CG2 C 17.321 0.30 1 1093 103 103 ILE N N 123.693 0.30 1 1094 104 104 ASP H H 8.671 0.03 1 1095 104 104 ASP HA H 4.364 0.03 1 1096 104 104 ASP HB2 H 2.659 0.03 2 1097 104 104 ASP HB3 H 2.944 0.03 2 1098 104 104 ASP C C 175.041 0.30 1 1099 104 104 ASP CA C 55.264 0.30 1 1100 104 104 ASP CB C 39.442 0.30 1 1101 104 104 ASP N N 124.341 0.30 1 1102 105 105 VAL H H 7.542 0.03 1 1103 105 105 VAL HA H 4.718 0.03 1 1104 105 105 VAL HB H 1.958 0.03 1 1105 105 105 VAL HG1 H 0.560 0.03 2 1106 105 105 VAL HG2 H 0.633 0.03 2 1107 105 105 VAL C C 176.080 0.30 1 1108 105 105 VAL CA C 59.269 0.30 1 1109 105 105 VAL CB C 34.612 0.30 1 1110 105 105 VAL CG1 C 18.691 0.30 1 1111 105 105 VAL CG2 C 23.171 0.30 1 1112 105 105 VAL N N 109.652 0.30 1 1113 106 106 ASP H H 8.226 0.03 1 1114 106 106 ASP HA H 4.594 0.03 1 1115 106 106 ASP HB2 H 2.742 0.03 2 1116 106 106 ASP HB3 H 2.935 0.03 2 1117 106 106 ASP C C 175.646 0.30 1 1118 106 106 ASP CA C 53.266 0.30 1 1119 106 106 ASP CB C 42.056 0.30 1 1120 106 106 ASP N N 120.200 0.30 1 1121 107 107 ASP H H 8.556 0.03 1 1122 107 107 ASP HA H 4.246 0.03 1 1123 107 107 ASP HB2 H 2.584 0.03 2 1124 107 107 ASP HB3 H 2.706 0.03 2 1125 107 107 ASP C C 178.049 0.30 1 1126 107 107 ASP CA C 57.937 0.30 1 1127 107 107 ASP CB C 40.819 0.30 1 1128 107 107 ASP N N 119.660 0.30 1 1129 108 108 ASP H H 8.240 0.03 1 1130 108 108 ASP HA H 4.352 0.03 1 1131 108 108 ASP HB2 H 2.481 0.03 2 1132 108 108 ASP HB3 H 2.755 0.03 2 1133 108 108 ASP C C 178.759 0.30 1 1134 108 108 ASP CA C 57.670 0.30 1 1135 108 108 ASP CB C 39.998 0.30 1 1136 108 108 ASP N N 120.373 0.30 1 1137 109 109 THR H H 7.996 0.03 1 1138 109 109 THR HA H 3.600 0.03 1 1139 109 109 THR HB H 3.831 0.03 1 1140 109 109 THR HG2 H 0.472 0.03 1 1141 109 109 THR C C 175.440 0.30 1 1142 109 109 THR CA C 67.292 0.30 1 1143 109 109 THR CB C 68.150 0.30 1 1144 109 109 THR CG2 C 21.442 0.30 1 1145 109 109 THR N N 120.999 0.30 1 1146 110 110 GLN H H 7.826 0.03 1 1147 110 110 GLN HA H 3.740 0.03 1 1148 110 110 GLN HB2 H 1.986 0.03 2 1149 110 110 GLN HB3 H 2.072 0.03 2 1150 110 110 GLN HE21 H 7.346 0.03 2 1151 110 110 GLN HE22 H 6.750 0.03 2 1152 110 110 GLN HG2 H 2.294 0.03 2 1153 110 110 GLN C C 178.747 0.30 1 1154 110 110 GLN CA C 59.158 0.30 1 1155 110 110 GLN CB C 28.989 0.30 1 1156 110 110 GLN CG C 33.800 0.30 1 1157 110 110 GLN N N 119.068 0.30 1 1158 110 110 GLN NE2 N 111.972 0.30 1 1159 111 111 GLU H H 8.307 0.03 1 1160 111 111 GLU HA H 4.322 0.03 1 1161 111 111 GLU HB2 H 2.106 0.03 2 1162 111 111 GLU HG2 H 2.268 0.03 2 1163 111 111 GLU C C 177.496 0.30 1 1164 111 111 GLU CA C 58.712 0.30 1 1165 111 111 GLU CB C 30.186 0.30 1 1166 111 111 GLU CG C 36.370 0.30 1 1167 111 111 GLU N N 119.732 0.30 1 1168 112 112 ALA H H 7.607 0.03 1 1169 112 112 ALA HA H 4.624 0.03 1 1170 112 112 ALA HB H 1.358 0.03 1 1171 112 112 ALA C C 179.991 0.30 1 1172 112 112 ALA CA C 55.223 0.30 1 1173 112 112 ALA CB C 18.483 0.30 1 1174 112 112 ALA N N 122.162 0.30 1 1175 113 113 ILE H H 7.690 0.03 1 1176 113 113 ILE HA H 3.710 0.03 1 1177 113 113 ILE HB H 1.868 0.03 1 1178 113 113 ILE HD1 H 0.650 0.03 1 1179 113 113 ILE HG12 H 2.018 0.03 1 1180 113 113 ILE HG13 H 0.798 0.03 1 1181 113 113 ILE HG2 H 1.054 0.03 1 1182 113 113 ILE C C 178.160 0.30 1 1183 113 113 ILE CA C 66.758 0.30 1 1184 113 113 ILE CB C 38.312 0.30 1 1185 113 113 ILE CD1 C 13.926 0.30 1 1186 113 113 ILE CG1 C 30.510 0.30 1 1187 113 113 ILE CG2 C 17.291 0.30 1 1188 113 113 ILE N N 117.337 0.30 1 1189 114 114 ALA H H 8.410 0.03 1 1190 114 114 ALA HA H 4.160 0.03 1 1191 114 114 ALA HB H 1.579 0.03 1 1192 114 114 ALA C C 181.363 0.30 1 1193 114 114 ALA CA C 55.501 0.30 1 1194 114 114 ALA CB C 17.938 0.30 1 1195 114 114 ALA N N 121.759 0.30 1 1196 115 115 ASP H H 9.025 0.03 1 1197 115 115 ASP HA H 4.750 0.03 1 1198 115 115 ASP HB2 H 2.971 0.03 2 1199 115 115 ASP HB3 H 3.714 0.03 2 1200 115 115 ASP C C 177.746 0.30 1 1201 115 115 ASP CA C 58.814 0.30 1 1202 115 115 ASP CB C 39.869 0.30 1 1203 115 115 ASP N N 123.603 0.30 1 1204 116 116 TRP H H 8.112 0.03 1 1205 116 116 TRP HA H 4.551 0.03 1 1206 116 116 TRP HB2 H 3.430 0.03 2 1207 116 116 TRP HB3 H 3.569 0.03 2 1208 116 116 TRP HD1 H 6.562 0.03 1 1209 116 116 TRP HE1 H 10.193 0.03 1 1210 116 116 TRP HZ2 H 7.944 0.03 1 1211 116 116 TRP C C 176.835 0.30 1 1212 116 116 TRP CA C 58.824 0.30 1 1213 116 116 TRP CB C 30.134 0.30 1 1214 116 116 TRP CD1 C 123.340 0.30 1 1215 116 116 TRP CZ2 C 114.399 0.30 1 1216 116 116 TRP N N 124.079 0.30 1 1217 116 116 TRP NE1 N 126.472 0.30 1 1218 117 117 LEU H H 8.800 0.03 1 1219 117 117 LEU HA H 3.695 0.03 1 1220 117 117 LEU HB2 H 1.930 0.03 2 1221 117 117 LEU HB3 H 1.493 0.03 2 1222 117 117 LEU HD1 H 1.012 0.03 2 1223 117 117 LEU HD2 H 0.911 0.03 2 1224 117 117 LEU HG H 2.085 0.03 1 1225 117 117 LEU C C 180.425 0.30 1 1226 117 117 LEU CA C 57.886 0.30 1 1227 117 117 LEU CB C 40.929 0.30 1 1228 117 117 LEU CD1 C 25.580 0.30 1 1229 117 117 LEU CD2 C 22.404 0.30 1 1230 117 117 LEU CG C 27.192 0.30 1 1231 117 117 LEU N N 117.465 0.30 1 1232 118 118 TYR H H 8.447 0.03 1 1233 118 118 TYR HA H 4.200 0.03 1 1234 118 118 TYR HB2 H 3.575 0.03 2 1235 118 118 TYR HB3 H 3.167 0.03 2 1236 118 118 TYR HD1 H 7.272 0.03 3 1237 118 118 TYR C C 180.438 0.30 1 1238 118 118 TYR CA C 61.614 0.30 1 1239 118 118 TYR CB C 38.729 0.30 1 1240 118 118 TYR CD1 C 133.696 0.30 3 1241 118 118 TYR N N 123.412 0.30 1 1242 119 119 TRP H H 8.435 0.03 1 1243 119 119 TRP HA H 3.837 0.03 1 1244 119 119 TRP HB2 H 3.477 0.03 2 1245 119 119 TRP HB3 H 3.528 0.03 2 1246 119 119 TRP HD1 H 5.790 0.03 1 1247 119 119 TRP HE1 H 9.607 0.03 1 1248 119 119 TRP HZ2 H 7.112 0.03 1 1249 119 119 TRP C C 177.342 0.30 1 1250 119 119 TRP CA C 61.103 0.30 1 1251 119 119 TRP CB C 28.245 0.30 1 1252 119 119 TRP CD1 C 130.778 0.30 1 1253 119 119 TRP CZ2 C 114.666 0.30 1 1254 119 119 TRP N N 123.400 0.30 1 1255 119 119 TRP NE1 N 132.589 0.30 1 1256 120 120 LEU H H 7.557 0.03 1 1257 120 120 LEU HA H 3.638 0.03 1 1258 120 120 LEU HB2 H 1.032 0.03 2 1259 120 120 LEU HB3 H 1.490 0.03 2 1260 120 120 LEU HD1 H 0.499 0.03 2 1261 120 120 LEU HD2 H 0.487 0.03 2 1262 120 120 LEU C C 181.853 0.30 1 1263 120 120 LEU CA C 56.725 0.30 1 1264 120 120 LEU CB C 42.005 0.30 1 1265 120 120 LEU CD1 C 22.041 0.30 1 1266 120 120 LEU CD2 C 26.151 0.30 1 1267 120 120 LEU CG C 26.225 0.30 1 1268 120 120 LEU N N 116.020 0.30 1 1269 121 121 ALA H H 8.418 0.03 1 1270 121 121 ALA HA H 3.899 0.03 1 1271 121 121 ALA HB H 1.375 0.03 1 1272 121 121 ALA C C 180.025 0.30 1 1273 121 121 ALA CA C 54.612 0.30 1 1274 121 121 ALA CB C 18.709 0.30 1 1275 121 121 ALA N N 125.944 0.30 1 1276 122 122 ARG H H 7.778 0.03 1 1277 122 122 ARG HA H 3.521 0.03 1 1278 122 122 ARG HB2 H 0.370 0.03 2 1279 122 122 ARG HB3 H 0.516 0.03 2 1280 122 122 ARG HD2 H 2.692 0.03 2 1281 122 122 ARG HG2 H 0.805 0.03 2 1282 122 122 ARG C C 176.315 0.30 1 1283 122 122 ARG CA C 54.089 0.30 1 1284 122 122 ARG CB C 26.274 0.30 1 1285 122 122 ARG CD C 40.607 0.30 1 1286 122 122 ARG CG C 24.738 0.30 1 1287 122 122 ARG N N 117.239 0.30 1 1288 123 123 GLY H H 7.446 0.03 1 1289 123 123 GLY HA2 H 3.418 0.03 2 1290 123 123 GLY HA3 H 3.717 0.03 2 1291 123 123 GLY C C 174.810 0.30 1 1292 123 123 GLY CA C 45.118 0.30 1 1293 123 123 GLY N N 106.810 0.30 1 1294 124 124 TYR H H 6.555 0.03 1 1295 124 124 TYR HA H 4.218 0.03 1 1296 124 124 TYR HB2 H 0.621 0.03 2 1297 124 124 TYR HB3 H 0.921 0.03 2 1298 124 124 TYR HD1 H 6.650 0.03 3 1299 124 124 TYR HE1 H 6.796 0.03 3 1300 124 124 TYR C C 174.237 0.30 1 1301 124 124 TYR CA C 54.472 0.30 1 1302 124 124 TYR CB C 33.616 0.30 1 1303 124 124 TYR CD1 C 132.106 0.30 3 1304 124 124 TYR CE1 C 116.699 0.30 3 1305 124 124 TYR N N 120.243 0.30 1 1306 125 125 LYS H H 7.824 0.03 1 1307 125 125 LYS HA H 4.677 0.03 1 1308 125 125 LYS HB2 H 1.619 0.03 2 1309 125 125 LYS HB3 H 1.831 0.03 2 1310 125 125 LYS HD2 H 1.637 0.03 2 1311 125 125 LYS HE2 H 2.959 0.03 2 1312 125 125 LYS HG2 H 1.344 0.03 2 1313 125 125 LYS C C 176.608 0.30 1 1314 125 125 LYS CA C 53.851 0.30 1 1315 125 125 LYS CB C 35.966 0.30 1 1316 125 125 LYS CD C 29.000 0.30 1 1317 125 125 LYS CE C 42.380 0.30 1 1318 125 125 LYS CG C 24.003 0.30 1 1319 125 125 LYS N N 117.271 0.30 1 1320 126 126 PHE H H 8.064 0.03 1 1321 126 126 PHE HA H 4.746 0.03 1 1322 126 126 PHE HB2 H 3.981 0.03 2 1323 126 126 PHE HB3 H 3.132 0.03 2 1324 126 126 PHE HD1 H 7.475 0.03 3 1325 126 126 PHE HE1 H 7.096 0.03 3 1326 126 126 PHE CA C 59.898 0.30 1 1327 126 126 PHE CB C 37.555 0.30 1 1328 126 126 PHE N N 127.826 0.30 1 stop_ save_