data_19061 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H,13C and 15N resonance assignments of Ca2+ - bound human S100A15 ; _BMRB_accession_number 19061 _BMRB_flat_file_name bmr19061.str _Entry_type original _Submission_date 2013-02-27 _Accession_date 2013-02-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'S100A15 calcium binding protein' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cho 'Ching Chang' . . 2 Yu Chin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 386 "13C chemical shifts" 305 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-05-30 original author . stop_ _Original_release_date 2013-05-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (15)N and (13)C assignments of the calcium bound S100P.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22392334 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Penumutchu Srinivasa R. . 2 Mohan Sepuru K. . 3 Yu Chin . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5 _Page_last 8 _Year 2013 _Details . loop_ _Keyword 'calcium binding protein' 'Halo S100A15' 'Alpha Helix' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name S100A15 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label S100A15 $S100A15 stop_ _System_molecular_weight 10696.9961 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_S100A15 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100A15 _Molecular_mass 10696.9961 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; MTKLEEHLEGIVNIFHWYSS RVGHFDTLSKGELKQLLTKE LANTIKNIKDKAVIDEIFQG LDANQDEQVTFQEFISLVAI ALKAAHYHTHKE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 THR 3 3 LYS 4 4 LEU 5 5 GLU 6 6 GLU 7 7 HIS 8 8 LEU 9 9 GLU 10 10 GLY 11 11 ILE 12 12 VAL 13 13 ASN 14 14 ILE 15 15 PHE 16 16 HIS 17 17 GLN 18 18 TYR 19 19 SER 20 20 SER 21 21 ARG 22 22 VAL 23 23 GLY 24 24 HIS 25 25 PHE 26 26 ASP 27 27 THR 28 28 LEU 29 29 SER 30 30 LYS 31 31 GLY 32 32 GLU 33 33 LEU 34 34 LYS 35 35 GLN 36 36 LEU 37 37 LEU 38 38 THR 39 39 LYS 40 40 GLU 41 41 LEU 42 42 ALA 43 43 ASN 44 44 THR 45 45 ILE 46 46 LYS 47 47 ASN 48 48 ILE 49 49 LYS 50 50 ASP 51 51 LYS 52 52 ALA 53 53 VAL 54 54 ILE 55 55 ASP 56 56 GLU 57 57 ILE 58 58 PHE 59 59 GLN 60 60 GLY 61 61 LEU 62 62 ASP 63 63 ALA 64 64 ASN 65 65 GLN 66 66 ASP 67 67 GLU 68 68 GLN 69 69 VAL 70 70 THR 71 71 PHE 72 72 GLN 73 73 GLU 74 74 PHE 75 75 ILE 76 76 SER 77 77 LEU 78 78 VAL 79 79 ALA 80 80 ILE 81 81 ALA 82 82 LEU 83 83 LYS 84 84 ALA 85 85 ALA 86 86 HIS 87 87 TYR 88 88 HIS 89 89 THR 90 90 HIS 91 91 LYS 92 92 GLU 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 $S100A15 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $S100A15 'recombinant technology' . Escherichia coli 'BL21 Codon Plus' pET(15b) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S100A15 1.0 mM '[U-100% 13C; U-100% 15N]' TRIS 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'Calcium chloride' 10 mM 'natural abundance' 'sodium azide' 0.1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMR _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 6.2 . pH pressure 1 . atm 'ionic strength' 0.1 . M 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-COSY' '3D HBHA(CO)NH' '3D HNCO' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name S100A15 _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 HA H 4.221 0.000 . 2 1 1 MET HB2 H 2.298 0.000 . 3 1 1 MET HG2 H 2.628 0.000 . 4 1 1 MET C C 172.853 0.000 . 5 1 1 MET CA C 55.323 0.000 . 6 1 1 MET CB C 33.633 0.000 . 7 1 1 MET CG C 30.880 0.000 . 8 2 2 THR H H 9.313 0.000 . 9 2 2 THR HA H 4.595 0.000 . 10 2 2 THR HB H 4.601 0.000 . 11 2 2 THR HG1 H 5.005 0.000 . 12 2 2 THR HG2 H 1.360 0.000 . 13 2 2 THR C C 174.796 0.000 . 14 2 2 THR CA C 61.611 0.000 . 15 2 2 THR CB C 70.332 0.000 . 16 2 2 THR CG2 C 20.922 0.000 . 17 2 2 THR N N 115.568 0.000 . 18 3 3 LYS H H 9.256 0.000 . 19 3 3 LYS HA H 3.975 0.000 . 20 3 3 LYS HB2 H 2.210 0.000 . 21 3 3 LYS HB3 H 2.152 0.000 . 22 3 3 LYS CA C 58.632 0.000 . 23 3 3 LYS CB C 31.659 0.000 . 24 3 3 LYS N N 119.736 0.000 . 25 4 4 LEU HA H 4.193 0.000 . 26 4 4 LEU HB2 H 2.313 0.000 . 27 4 4 LEU HB3 H 1.846 0.000 . 28 4 4 LEU HG H 1.185 0.000 . 29 4 4 LEU HD1 H 0.941 0.000 . 30 4 4 LEU C C 179.089 0.000 . 31 4 4 LEU CA C 58.901 0.000 . 32 4 4 LEU CB C 42.041 0.000 . 33 4 4 LEU CG C 27.148 0.000 . 34 4 4 LEU CD1 C 25.935 0.000 . 35 5 5 GLU H H 8.114 0.000 . 36 5 5 GLU HA H 3.704 0.000 . 37 5 5 GLU HB2 H 2.273 0.000 . 38 5 5 GLU HB3 H 2.083 0.000 . 39 5 5 GLU HG2 H 2.343 0.000 . 40 5 5 GLU HG3 H 2.309 0.000 . 41 5 5 GLU C C 178.953 0.000 . 42 5 5 GLU CA C 60.002 0.000 . 43 5 5 GLU CB C 29.239 0.000 . 44 5 5 GLU CG C 36.303 0.000 . 45 5 5 GLU N N 117.369 0.000 . 46 6 6 GLU H H 8.465 0.000 . 47 6 6 GLU HA H 4.094 0.000 . 48 6 6 GLU HB2 H 2.241 0.000 . 49 6 6 GLU HB3 H 2.087 0.000 . 50 6 6 GLU HG2 H 2.410 0.000 . 51 6 6 GLU HG3 H 2.408 0.000 . 52 6 6 GLU C C 180.491 0.000 . 53 6 6 GLU CA C 59.719 0.000 . 54 6 6 GLU CB C 29.492 0.000 . 55 6 6 GLU CG C 37.078 0.000 . 56 6 6 GLU N N 119.692 0.000 . 57 7 7 HIS H H 7.852 0.000 . 58 7 7 HIS HA H 4.744 0.000 . 59 7 7 HIS HB2 H 3.415 0.000 . 60 7 7 HIS HB3 H 3.384 0.000 . 61 7 7 HIS C C 177.305 0.000 . 62 7 7 HIS CA C 59.661 0.000 . 63 7 7 HIS CB C 30.092 0.000 . 64 7 7 HIS N N 117.968 0.000 . 65 8 8 LEU H H 8.240 0.000 . 66 8 8 LEU HA H 4.019 0.000 . 67 8 8 LEU HB2 H 1.234 0.000 . 68 8 8 LEU HD1 H 0.789 0.000 . 69 8 8 LEU HD2 H 0.766 0.000 . 70 8 8 LEU C C 178.381 0.000 . 71 8 8 LEU CA C 58.440 0.000 . 72 8 8 LEU CB C 40.868 0.000 . 73 8 8 LEU N N 117.629 0.000 . 74 9 9 GLU H H 8.509 0.000 . 75 9 9 GLU HA H 3.862 0.000 . 76 9 9 GLU HB2 H 2.062 0.000 . 77 9 9 GLU HB3 H 2.055 0.000 . 78 9 9 GLU HG2 H 2.361 0.000 . 79 9 9 GLU HG3 H 2.312 0.000 . 80 9 9 GLU C C 178.560 0.000 . 81 9 9 GLU CA C 59.123 0.000 . 82 9 9 GLU CB C 28.723 0.000 . 83 9 9 GLU CG C 36.375 0.000 . 84 9 9 GLU N N 117.509 0.000 . 85 10 10 GLY H H 7.939 0.000 . 86 10 10 GLY HA2 H 3.844 0.000 . 87 10 10 GLY C C 175.737 0.000 . 88 10 10 GLY CA C 47.009 0.000 . 89 10 10 GLY N N 105.657 0.000 . 90 11 11 ILE H H 7.559 0.000 . 91 11 11 ILE HA H 3.675 0.000 . 92 11 11 ILE HB H 2.218 0.000 . 93 11 11 ILE HG12 H 1.081 0.000 . 94 11 11 ILE HG13 H 1.041 0.000 . 95 11 11 ILE HG2 H 0.847 0.000 . 96 11 11 ILE HD1 H 0.777 0.000 . 97 11 11 ILE C C 177.279 0.000 . 98 11 11 ILE CA C 66.507 0.000 . 99 11 11 ILE CB C 37.512 0.000 . 100 11 11 ILE N N 120.686 0.000 . 101 12 12 VAL H H 7.704 0.000 . 102 12 12 VAL HA H 3.541 0.000 . 103 12 12 VAL HB H 2.310 0.000 . 104 12 12 VAL HG1 H 0.997 0.000 . 105 12 12 VAL HG2 H 0.833 0.000 . 106 12 12 VAL C C 178.118 0.000 . 107 12 12 VAL CA C 67.413 0.000 . 108 12 12 VAL CB C 31.576 0.000 . 109 12 12 VAL CG1 C 23.221 0.000 . 110 12 12 VAL CG2 C 22.274 0.000 . 111 12 12 VAL N N 119.026 0.000 . 112 13 13 ASN H H 8.815 0.000 . 113 13 13 ASN HA H 4.624 0.000 . 114 13 13 ASN HB2 H 3.043 0.000 . 115 13 13 ASN HB3 H 3.004 0.000 . 116 13 13 ASN C C 178.668 0.000 . 117 13 13 ASN CA C 56.403 0.000 . 118 13 13 ASN CB C 38.103 0.000 . 119 13 13 ASN N N 117.428 0.000 . 120 14 14 ILE H H 8.300 0.000 . 121 14 14 ILE CA C 65.156 0.000 . 122 14 14 ILE CB C 37.631 0.000 . 123 14 14 ILE N N 121.536 0.000 . 124 17 17 GLN H H 8.248 0.000 . 125 17 17 GLN N N 118.377 0.000 . 126 18 18 TYR H H 7.246 0.000 . 127 18 18 TYR N N 113.012 0.000 . 128 24 24 HIS HA H 4.783 0.000 . 129 24 24 HIS HB2 H 3.430 0.000 . 130 24 24 HIS HB3 H 3.392 0.000 . 131 24 24 HIS C C 176.172 0.000 . 132 24 24 HIS CA C 57.708 0.000 . 133 24 24 HIS CB C 28.819 0.000 . 134 25 25 PHE H H 8.251 0.000 . 135 25 25 PHE CA C 58.581 0.000 . 136 25 25 PHE CB C 40.925 0.000 . 137 25 25 PHE N N 118.374 0.000 . 138 29 29 SER HA H 4.774 0.000 . 139 29 29 SER HB2 H 4.450 0.000 . 140 29 29 SER HB3 H 4.383 0.000 . 141 29 29 SER C C 174.596 0.000 . 142 29 29 SER CA C 57.152 0.000 . 143 29 29 SER CB C 65.293 0.000 . 144 30 30 LYS H H 9.118 0.000 . 145 30 30 LYS HA H 3.467 0.000 . 146 30 30 LYS HB2 H 1.360 0.000 . 147 30 30 LYS HB3 H 1.347 0.000 . 148 30 30 LYS HG2 H 0.636 0.000 . 149 30 30 LYS HG3 H 0.579 0.000 . 150 30 30 LYS HD2 H 0.938 0.000 . 151 30 30 LYS HE2 H 2.572 0.000 . 152 30 30 LYS C C 178.511 0.000 . 153 30 30 LYS CA C 61.548 0.000 . 154 30 30 LYS CB C 31.019 0.000 . 155 30 30 LYS CG C 24.883 0.000 . 156 30 30 LYS CD C 29.076 0.000 . 157 30 30 LYS CE C 41.860 0.000 . 158 30 30 LYS N N 121.486 0.000 . 159 31 31 GLY H H 8.388 0.000 . 160 31 31 GLY HA2 H 3.865 0.000 . 161 31 31 GLY C C 177.269 0.000 . 162 31 31 GLY CA C 47.204 0.000 . 163 31 31 GLY N N 104.610 0.000 . 164 32 32 GLU H H 7.589 0.000 . 165 32 32 GLU HA H 4.272 0.000 . 166 32 32 GLU HB2 H 2.198 0.000 . 167 32 32 GLU HG2 H 2.406 0.000 . 168 32 32 GLU HG3 H 2.385 0.000 . 169 32 32 GLU C C 179.253 0.000 . 170 32 32 GLU CA C 59.265 0.000 . 171 32 32 GLU CB C 31.268 0.000 . 172 32 32 GLU CG C 35.375 0.000 . 173 32 32 GLU N N 121.579 0.000 . 174 33 33 LEU H H 8.846 0.000 . 175 33 33 LEU HA H 4.071 0.000 . 176 33 33 LEU HB2 H 1.606 0.000 . 177 33 33 LEU HG H 1.496 0.000 . 178 33 33 LEU HD1 H 0.823 0.000 . 179 33 33 LEU C C 178.011 0.000 . 180 33 33 LEU CA C 57.892 0.000 . 181 33 33 LEU CB C 41.047 0.000 . 182 33 33 LEU N N 118.287 0.000 . 183 34 34 LYS H H 8.702 0.000 . 184 34 34 LYS HA H 3.795 0.000 . 185 34 34 LYS HB2 H 2.121 0.000 . 186 34 34 LYS HB3 H 1.899 0.000 . 187 34 34 LYS HG2 H 1.445 0.000 . 188 34 34 LYS HG3 H 1.377 0.000 . 189 34 34 LYS HD2 H 1.685 0.000 . 190 34 34 LYS HE2 H 3.019 0.000 . 191 34 34 LYS C C 179.134 0.000 . 192 34 34 LYS CA C 60.926 0.000 . 193 34 34 LYS CB C 32.065 0.000 . 194 34 34 LYS CG C 25.091 0.000 . 195 34 34 LYS CD C 29.288 0.000 . 196 34 34 LYS CE C 42.198 0.000 . 197 34 34 LYS N N 118.676 0.000 . 198 35 35 GLN H H 7.659 0.000 . 199 35 35 GLN HA H 4.003 0.000 . 200 35 35 GLN HB2 H 2.390 0.000 . 201 35 35 GLN HG2 H 2.702 0.000 . 202 35 35 GLN HG3 H 2.569 0.000 . 203 35 35 GLN C C 176.127 0.000 . 204 35 35 GLN CA C 59.485 0.000 . 205 35 35 GLN CB C 28.371 0.000 . 206 35 35 GLN CG C 34.042 0.000 . 207 35 35 GLN N N 118.666 0.000 . 208 36 36 LEU H H 7.840 0.000 . 209 36 36 LEU HA H 2.766 0.000 . 210 36 36 LEU HB2 H 1.549 0.000 . 211 36 36 LEU HB3 H 1.087 0.000 . 212 36 36 LEU HG H 0.715 0.000 . 213 36 36 LEU HD1 H 0.709 0.000 . 214 36 36 LEU HD2 H 0.646 0.000 . 215 36 36 LEU C C 179.353 0.000 . 216 36 36 LEU CA C 59.708 0.000 . 217 36 36 LEU CB C 41.941 0.000 . 218 36 36 LEU CG C 27.232 0.000 . 219 36 36 LEU CD1 C 24.809 0.000 . 220 36 36 LEU CD2 C 24.146 0.000 . 221 36 36 LEU N N 120.367 0.000 . 222 37 37 LEU H H 9.068 0.000 . 223 37 37 LEU HA H 3.681 0.000 . 224 37 37 LEU HB2 H 1.900 0.000 . 225 37 37 LEU HB3 H 1.321 0.000 . 226 37 37 LEU HG H 1.286 0.000 . 227 37 37 LEU HD1 H 0.850 0.000 . 228 37 37 LEU HD2 H 0.844 0.000 . 229 37 37 LEU C C 178.439 0.000 . 230 37 37 LEU CA C 58.885 0.000 . 231 37 37 LEU CB C 42.346 0.000 . 232 37 37 LEU CD1 C 24.397 0.000 . 233 37 37 LEU CD2 C 24.375 0.000 . 234 37 37 LEU N N 117.300 0.000 . 235 38 38 THR H H 7.858 0.000 . 236 38 38 THR HA H 4.189 0.000 . 237 38 38 THR HB H 3.801 0.000 . 238 38 38 THR HG2 H 1.290 0.000 . 239 38 38 THR C C 176.075 0.000 . 240 38 38 THR CA C 65.529 0.000 . 241 38 38 THR CB C 69.526 0.000 . 242 38 38 THR CG2 C 21.987 0.000 . 243 38 38 THR N N 107.261 0.000 . 244 39 39 LYS H H 8.087 0.000 . 245 39 39 LYS HA H 4.430 0.000 . 246 39 39 LYS HB2 H 2.213 0.000 . 247 39 39 LYS HB3 H 2.004 0.000 . 248 39 39 LYS HG2 H 1.604 0.000 . 249 39 39 LYS HD2 H 1.813 0.000 . 250 39 39 LYS HD3 H 1.691 0.000 . 251 39 39 LYS HE2 H 3.114 0.000 . 252 39 39 LYS HE3 H 3.098 0.000 . 253 39 39 LYS C C 179.019 0.000 . 254 39 39 LYS CA C 57.537 0.000 . 255 39 39 LYS CB C 33.452 0.000 . 256 39 39 LYS CG C 25.286 0.000 . 257 39 39 LYS CD C 28.473 0.000 . 258 39 39 LYS CE C 42.340 0.000 . 259 39 39 LYS N N 116.650 0.000 . 260 40 40 GLU H H 8.413 0.000 . 261 40 40 GLU HA H 5.033 0.000 . 262 40 40 GLU HB2 H 2.522 0.000 . 263 40 40 GLU HB3 H 2.502 0.000 . 264 40 40 GLU HG2 H 2.201 0.000 . 265 40 40 GLU HG3 H 1.899 0.000 . 266 40 40 GLU C C 179.016 0.000 . 267 40 40 GLU CA C 56.549 0.000 . 268 40 40 GLU CB C 30.941 0.000 . 269 40 40 GLU N N 110.910 0.000 . 270 41 41 LEU H H 7.627 0.000 . 271 41 41 LEU HA H 5.246 0.000 . 272 41 41 LEU HB2 H 1.917 0.000 . 273 41 41 LEU HB3 H 1.786 0.000 . 274 41 41 LEU HG H 1.483 0.000 . 275 41 41 LEU HD1 H 0.897 0.000 . 276 41 41 LEU HD2 H 0.757 0.000 . 277 41 41 LEU C C 177.381 0.000 . 278 41 41 LEU CA C 53.847 0.000 . 279 41 41 LEU CB C 42.559 0.000 . 280 41 41 LEU CG C 26.901 0.000 . 281 41 41 LEU CD1 C 23.753 0.000 . 282 41 41 LEU CD2 C 26.139 0.000 . 283 41 41 LEU N N 118.665 0.000 . 284 42 42 ALA H H 6.771 0.000 . 285 42 42 ALA HA H 4.040 0.000 . 286 42 42 ALA HB H 1.474 0.000 . 287 42 42 ALA C C 177.910 0.000 . 288 42 42 ALA CA C 55.130 0.000 . 289 42 42 ALA CB C 19.676 0.000 . 290 42 42 ALA N N 119.205 0.000 . 291 43 43 ASN H H 9.102 0.000 . 292 43 43 ASN HA H 4.885 0.000 . 293 43 43 ASN HB2 H 3.055 0.000 . 294 43 43 ASN HB3 H 2.790 0.000 . 295 43 43 ASN C C 175.207 0.000 . 296 43 43 ASN CA C 53.332 0.000 . 297 43 43 ASN CB C 39.165 0.000 . 298 43 43 ASN N N 112.682 0.000 . 299 44 44 THR H H 7.753 0.000 . 300 44 44 THR HA H 4.159 0.000 . 301 44 44 THR HB H 3.946 0.000 . 302 44 44 THR HG2 H 1.169 0.000 . 303 44 44 THR C C 173.289 0.000 . 304 44 44 THR CA C 65.341 0.000 . 305 44 44 THR CB C 70.501 0.000 . 306 44 44 THR CG2 C 21.510 0.000 . 307 44 44 THR N N 114.982 0.000 . 308 45 45 ILE H H 7.403 0.000 . 309 45 45 ILE HA H 4.223 0.000 . 310 45 45 ILE HB H 1.702 0.000 . 311 45 45 ILE HG12 H 1.353 0.000 . 312 45 45 ILE HG13 H 1.186 0.000 . 313 45 45 ILE HG2 H 0.811 0.000 . 314 45 45 ILE HD1 H 0.701 0.000 . 315 45 45 ILE C C 175.060 0.000 . 316 45 45 ILE CA C 59.469 0.000 . 317 45 45 ILE CB C 37.904 0.000 . 318 45 45 ILE CG1 C 27.137 0.000 . 319 45 45 ILE CG2 C 17.291 0.000 . 320 45 45 ILE CD1 C 11.950 0.000 . 321 45 45 ILE N N 119.696 0.000 . 322 46 46 LYS H H 8.275 0.000 . 323 46 46 LYS HA H 4.126 0.000 . 324 46 46 LYS HB2 H 1.921 0.000 . 325 46 46 LYS HB3 H 1.756 0.000 . 326 46 46 LYS HG2 H 1.450 0.000 . 327 46 46 LYS HG3 H 1.362 0.000 . 328 46 46 LYS HD2 H 1.660 0.000 . 329 46 46 LYS HD3 H 1.608 0.000 . 330 46 46 LYS HE2 H 2.963 0.000 . 331 46 46 LYS HE3 H 2.866 0.000 . 332 46 46 LYS C C 176.617 0.000 . 333 46 46 LYS CA C 57.392 0.000 . 334 46 46 LYS CB C 32.929 0.000 . 335 46 46 LYS CG C 24.671 0.000 . 336 46 46 LYS CD C 29.003 0.000 . 337 46 46 LYS CE C 42.171 0.000 . 338 46 46 LYS N N 125.123 0.000 . 339 47 47 ASN H H 8.641 0.000 . 340 47 47 ASN HA H 4.569 0.000 . 341 47 47 ASN HB2 H 3.152 0.000 . 342 47 47 ASN HB3 H 2.883 0.000 . 343 47 47 ASN C C 175.309 0.000 . 344 47 47 ASN CA C 54.192 0.000 . 345 47 47 ASN CB C 37.212 0.000 . 346 47 47 ASN N N 114.783 0.000 . 347 48 48 ILE H H 7.129 0.000 . 348 48 48 ILE HA H 3.886 0.000 . 349 48 48 ILE HB H 1.903 0.000 . 350 48 48 ILE HG12 H 1.353 0.000 . 351 48 48 ILE HG13 H 1.150 0.000 . 352 48 48 ILE HG2 H 0.849 0.000 . 353 48 48 ILE HD1 H 0.779 0.000 . 354 48 48 ILE C C 174.058 0.000 . 355 48 48 ILE CA C 61.267 0.000 . 356 48 48 ILE CB C 38.431 0.000 . 357 48 48 ILE CG1 C 28.258 0.000 . 358 48 48 ILE CG2 C 17.108 0.000 . 359 48 48 ILE CD1 C 13.350 0.000 . 360 48 48 ILE N N 113.110 0.000 . 361 49 49 LYS H H 7.661 0.000 . 362 49 49 LYS HA H 4.169 0.000 . 363 49 49 LYS HB2 H 1.828 0.000 . 364 49 49 LYS HB3 H 1.792 0.000 . 365 49 49 LYS HG2 H 1.456 0.000 . 366 49 49 LYS HG3 H 1.445 0.000 . 367 49 49 LYS HD2 H 1.696 0.000 . 368 49 49 LYS HE2 H 3.029 0.000 . 369 49 49 LYS HE3 H 3.019 0.000 . 370 49 49 LYS C C 178.754 0.000 . 371 49 49 LYS CA C 56.879 0.000 . 372 49 49 LYS CB C 32.346 0.000 . 373 49 49 LYS CG C 24.741 0.000 . 374 49 49 LYS CD C 29.313 0.000 . 375 49 49 LYS CE C 42.313 0.000 . 376 49 49 LYS N N 114.878 0.000 . 377 50 50 ASP H H 7.793 0.000 . 378 50 50 ASP HA H 4.580 0.000 . 379 50 50 ASP HB2 H 2.960 0.000 . 380 50 50 ASP HB3 H 2.704 0.000 . 381 50 50 ASP C C 176.654 0.000 . 382 50 50 ASP CA C 54.005 0.000 . 383 50 50 ASP CB C 41.687 0.000 . 384 50 50 ASP N N 120.559 0.000 . 385 51 51 LYS H H 8.571 0.000 . 386 51 51 LYS HA H 3.902 0.000 . 387 51 51 LYS HB2 H 1.903 0.000 . 388 51 51 LYS HB3 H 1.818 0.000 . 389 51 51 LYS HG2 H 1.459 0.000 . 390 51 51 LYS HD2 H 1.686 0.000 . 391 51 51 LYS HE2 H 2.996 0.000 . 392 51 51 LYS C C 177.374 0.000 . 393 51 51 LYS CA C 59.619 0.000 . 394 51 51 LYS CB C 32.576 0.000 . 395 51 51 LYS CG C 24.697 0.000 . 396 51 51 LYS CD C 29.291 0.000 . 397 51 51 LYS CE C 42.213 0.000 . 398 51 51 LYS N N 125.925 0.000 . 399 52 52 ALA H H 8.477 0.000 . 400 52 52 ALA HA H 4.217 0.000 . 401 52 52 ALA HB H 1.454 0.000 . 402 52 52 ALA C C 180.390 0.000 . 403 52 52 ALA CA C 54.768 0.000 . 404 52 52 ALA CB C 18.640 0.000 . 405 52 52 ALA N N 118.880 0.000 . 406 53 53 VAL H H 7.410 0.000 . 407 53 53 VAL HA H 3.726 0.000 . 408 53 53 VAL HB H 2.362 0.000 . 409 53 53 VAL HG1 H 1.055 0.000 . 410 53 53 VAL HG2 H 0.866 0.000 . 411 53 53 VAL C C 177.937 0.000 . 412 53 53 VAL CA C 65.925 0.000 . 413 53 53 VAL CB C 31.678 0.000 . 414 53 53 VAL CG1 C 23.180 0.000 . 415 53 53 VAL CG2 C 21.033 0.000 . 416 53 53 VAL N N 118.631 0.000 . 417 54 54 ILE H H 7.529 0.000 . 418 54 54 ILE HA H 3.556 0.000 . 419 54 54 ILE HB H 2.046 0.000 . 420 54 54 ILE HG12 H 1.585 0.000 . 421 54 54 ILE HG13 H 1.300 0.000 . 422 54 54 ILE HG2 H 0.847 0.000 . 423 54 54 ILE HD1 H 0.845 0.000 . 424 54 54 ILE C C 177.731 0.000 . 425 54 54 ILE CA C 64.208 0.000 . 426 54 54 ILE CB C 36.598 0.000 . 427 54 54 ILE CG1 C 28.698 0.000 . 428 54 54 ILE CG2 C 17.339 0.000 . 429 54 54 ILE CD1 C 12.495 0.000 . 430 54 54 ILE N N 118.240 0.000 . 431 55 55 ASP H H 8.109 0.000 . 432 55 55 ASP HA H 4.319 0.000 . 433 55 55 ASP HB2 H 2.729 0.000 . 434 55 55 ASP HB3 H 2.670 0.000 . 435 55 55 ASP C C 178.723 0.000 . 436 55 55 ASP CA C 58.115 0.000 . 437 55 55 ASP CB C 40.212 0.000 . 438 55 55 ASP N N 118.169 0.000 . 439 56 56 GLU H H 7.864 0.000 . 440 56 56 GLU HA H 4.098 0.000 . 441 56 56 GLU HB2 H 2.197 0.000 . 442 56 56 GLU HB3 H 2.130 0.000 . 443 56 56 GLU HG2 H 2.452 0.000 . 444 56 56 GLU HG3 H 2.358 0.000 . 445 56 56 GLU C C 179.781 0.000 . 446 56 56 GLU CA C 59.312 0.000 . 447 56 56 GLU CB C 29.171 0.000 . 448 56 56 GLU CG C 35.066 0.000 . 449 56 56 GLU N N 119.155 0.000 . 450 57 57 ILE H H 8.488 0.000 . 451 57 57 ILE HA H 3.711 0.000 . 452 57 57 ILE HB H 1.890 0.000 . 453 57 57 ILE C C 177.952 0.000 . 454 57 57 ILE CA C 65.333 0.000 . 455 57 57 ILE CB C 37.786 0.000 . 456 57 57 ILE N N 120.369 0.000 . 457 58 58 PHE H H 8.722 0.000 . 458 58 58 PHE HA H 3.697 0.000 . 459 58 58 PHE HB2 H 3.225 0.000 . 460 58 58 PHE HB3 H 3.075 0.000 . 461 58 58 PHE C C 176.228 0.000 . 462 58 58 PHE CA C 63.351 0.000 . 463 58 58 PHE CB C 39.526 0.000 . 464 58 58 PHE N N 118.949 0.000 . 465 59 59 GLN H H 8.267 0.000 . 466 59 59 GLN HA H 3.971 0.000 . 467 59 59 GLN HB2 H 2.196 0.000 . 468 59 59 GLN HB3 H 2.179 0.000 . 469 59 59 GLN HG2 H 2.574 0.000 . 470 59 59 GLN HG3 H 2.505 0.000 . 471 59 59 GLN C C 178.667 0.000 . 472 59 59 GLN CA C 58.700 0.000 . 473 59 59 GLN CB C 28.682 0.000 . 474 59 59 GLN CG C 34.142 0.000 . 475 59 59 GLN N N 114.455 0.000 . 476 60 60 GLY H H 7.914 0.000 . 477 60 60 GLY HA2 H 3.765 0.000 . 478 60 60 GLY HA3 H 3.727 0.000 . 479 60 60 GLY C C 175.291 0.000 . 480 60 60 GLY CA C 46.384 0.000 . 481 60 60 GLY N N 103.930 0.000 . 482 61 61 LEU H H 7.797 0.000 . 483 61 61 LEU HA H 4.294 0.000 . 484 61 61 LEU HB2 H 1.662 0.000 . 485 61 61 LEU HB3 H 1.146 0.000 . 486 61 61 LEU HG H 2.029 0.000 . 487 61 61 LEU HD1 H 0.820 0.000 . 488 61 61 LEU HD2 H 0.758 0.000 . 489 61 61 LEU C C 178.988 0.000 . 490 61 61 LEU CA C 55.469 0.000 . 491 61 61 LEU CB C 44.112 0.000 . 492 61 61 LEU CG C 26.300 0.000 . 493 61 61 LEU CD2 C 22.961 0.000 . 494 61 61 LEU N N 117.290 0.000 . 495 62 62 ASP H H 7.568 0.000 . 496 62 62 ASP HA H 4.549 0.000 . 497 62 62 ASP HB2 H 2.437 0.000 . 498 62 62 ASP HB3 H 1.541 0.000 . 499 62 62 ASP C C 176.856 0.000 . 500 62 62 ASP CA C 53.141 0.000 . 501 62 62 ASP CB C 38.278 0.000 . 502 62 62 ASP N N 116.397 0.000 . 503 63 63 ALA H H 8.114 0.000 . 504 63 63 ALA HA H 4.123 0.000 . 505 63 63 ALA HB H 1.490 0.000 . 506 63 63 ALA C C 178.557 0.000 . 507 63 63 ALA CA C 54.598 0.000 . 508 63 63 ALA CB C 19.199 0.000 . 509 63 63 ALA N N 129.815 0.000 . 510 64 64 ASN H H 7.819 0.000 . 511 64 64 ASN HA H 4.761 0.000 . 512 64 64 ASN HB2 H 3.279 0.000 . 513 64 64 ASN HB3 H 2.825 0.000 . 514 64 64 ASN C C 174.613 0.000 . 515 64 64 ASN CA C 51.647 0.000 . 516 64 64 ASN CB C 36.905 0.000 . 517 64 64 ASN N N 110.865 0.000 . 518 65 65 GLN H H 7.719 0.000 . 519 65 65 GLN HA H 4.010 0.000 . 520 65 65 GLN HB2 H 2.197 0.000 . 521 65 65 GLN HG2 H 2.300 0.000 . 522 65 65 GLN HG3 H 2.266 0.000 . 523 65 65 GLN C C 175.022 0.000 . 524 65 65 GLN CA C 57.443 0.000 . 525 65 65 GLN CB C 26.658 0.000 . 526 65 65 GLN CG C 33.831 0.000 . 527 65 65 GLN N N 113.707 0.000 . 528 66 66 ASP H H 8.498 0.000 . 529 66 66 ASP HA H 4.850 0.000 . 530 66 66 ASP HB2 H 3.096 0.000 . 531 66 66 ASP HB3 H 2.336 0.000 . 532 66 66 ASP C C 177.293 0.000 . 533 66 66 ASP CA C 52.882 0.000 . 534 66 66 ASP CB C 40.748 0.000 . 535 66 66 ASP N N 117.563 0.000 . 536 67 67 GLU H H 10.156 0.000 . 537 67 67 GLU HA H 3.843 0.000 . 538 67 67 GLU HB2 H 2.423 0.000 . 539 67 67 GLU HB3 H 2.349 0.000 . 540 67 67 GLU HG2 H 2.301 0.000 . 541 67 67 GLU C C 174.918 0.000 . 542 67 67 GLU CA C 57.991 0.000 . 543 67 67 GLU CB C 26.672 0.000 . 544 67 67 GLU CG C 36.313 0.000 . 545 67 67 GLU N N 114.710 0.000 . 546 68 68 GLN H H 7.995 0.000 . 547 68 68 GLN HA H 5.136 0.000 . 548 68 68 GLN HB2 H 1.937 0.000 . 549 68 68 GLN HB3 H 1.803 0.000 . 550 68 68 GLN HG2 H 2.364 0.000 . 551 68 68 GLN HG3 H 2.143 0.000 . 552 68 68 GLN C C 174.528 0.000 . 553 68 68 GLN CA C 53.898 0.000 . 554 68 68 GLN CB C 32.184 0.000 . 555 68 68 GLN CG C 32.512 0.000 . 556 68 68 GLN N N 113.887 0.000 . 557 69 69 VAL H H 10.135 0.000 . 558 69 69 VAL CA C 61.215 0.000 . 559 69 69 VAL CB C 32.559 0.000 . 560 69 69 VAL N N 125.863 0.000 . 561 71 71 PHE HA H 3.242 0.000 . 562 71 71 PHE HB2 H 2.382 0.000 . 563 71 71 PHE HB3 H 2.282 0.000 . 564 71 71 PHE C C 176.191 0.000 . 565 71 71 PHE CA C 62.864 0.000 . 566 71 71 PHE CB C 38.779 0.000 . 567 72 72 GLN H H 7.849 0.000 . 568 72 72 GLN HA H 3.703 0.000 . 569 72 72 GLN HB2 H 2.179 0.000 . 570 72 72 GLN HB3 H 2.167 0.000 . 571 72 72 GLN HG2 H 2.401 0.000 . 572 72 72 GLN HG3 H 2.358 0.000 . 573 72 72 GLN C C 179.749 0.000 . 574 72 72 GLN CA C 59.496 0.000 . 575 72 72 GLN CB C 27.911 0.000 . 576 72 72 GLN CG C 34.879 0.000 . 577 72 72 GLN N N 114.895 0.000 . 578 73 73 GLU H H 8.625 0.000 . 579 73 73 GLU HA H 4.062 0.000 . 580 73 73 GLU HB2 H 2.408 0.000 . 581 73 73 GLU HB3 H 2.138 0.000 . 582 73 73 GLU HG2 H 2.602 0.000 . 583 73 73 GLU C C 179.416 0.000 . 584 73 73 GLU CA C 58.777 0.000 . 585 73 73 GLU CB C 29.998 0.000 . 586 73 73 GLU CG C 36.278 0.000 . 587 73 73 GLU N N 120.433 0.000 . 588 74 74 PHE H H 8.710 0.000 . 589 74 74 PHE HA H 3.905 0.000 . 590 74 74 PHE HB2 H 3.013 0.000 . 591 74 74 PHE HB3 H 3.005 0.000 . 592 74 74 PHE C C 176.652 0.000 . 593 74 74 PHE CA C 60.493 0.000 . 594 74 74 PHE CB C 39.644 0.000 . 595 74 74 PHE N N 119.786 0.000 . 596 75 75 ILE H H 7.588 0.000 . 597 75 75 ILE HA H 2.919 0.000 . 598 75 75 ILE HB H 1.905 0.000 . 599 75 75 ILE HG12 H 1.470 0.000 . 600 75 75 ILE HG2 H 0.754 0.000 . 601 75 75 ILE HD1 H 0.721 0.000 . 602 75 75 ILE C C 177.006 0.000 . 603 75 75 ILE CA C 65.809 0.000 . 604 75 75 ILE CB C 36.575 0.000 . 605 75 75 ILE CG1 C 27.066 0.000 . 606 75 75 ILE CG2 C 17.538 0.000 . 607 75 75 ILE CD1 C 13.733 0.000 . 608 75 75 ILE N N 119.728 0.000 . 609 76 76 SER H H 7.321 0.000 . 610 76 76 SER HA H 4.040 0.000 . 611 76 76 SER HB2 H 3.884 0.000 . 612 76 76 SER HB3 H 3.802 0.000 . 613 76 76 SER HG H 4.109 0.000 . 614 76 76 SER C C 176.321 0.000 . 615 76 76 SER CA C 62.538 0.000 . 616 76 76 SER CB C 64.081 0.000 . 617 76 76 SER N N 112.943 0.000 . 618 77 77 LEU H H 7.206 0.000 . 619 77 77 LEU HA H 4.046 0.000 . 620 77 77 LEU HB2 H 1.769 0.000 . 621 77 77 LEU HB3 H 1.381 0.000 . 622 77 77 LEU HG H 1.265 0.000 . 623 77 77 LEU HD1 H 0.758 0.000 . 624 77 77 LEU HD2 H 0.764 0.000 . 625 77 77 LEU C C 177.556 0.000 . 626 77 77 LEU CA C 56.748 0.000 . 627 77 77 LEU CB C 40.601 0.000 . 628 77 77 LEU CG C 27.042 0.000 . 629 77 77 LEU CD1 C 25.784 0.000 . 630 77 77 LEU CD2 C 22.984 0.000 . 631 77 77 LEU N N 120.874 0.000 . 632 78 78 VAL H H 7.120 0.000 . 633 78 78 VAL HA H 3.030 0.000 . 634 78 78 VAL HB H 1.999 0.000 . 635 78 78 VAL HG1 H 0.665 0.000 . 636 78 78 VAL HG2 H 0.313 0.000 . 637 78 78 VAL C C 176.835 0.000 . 638 78 78 VAL CA C 67.089 0.000 . 639 78 78 VAL CB C 30.496 0.000 . 640 78 78 VAL CG1 C 20.739 0.000 . 641 78 78 VAL CG2 C 18.625 0.000 . 642 78 78 VAL N N 118.350 0.000 . 643 79 79 ALA H H 8.109 0.000 . 644 79 79 ALA HA H 3.839 0.000 . 645 79 79 ALA HB H 1.386 0.000 . 646 79 79 ALA C C 179.391 0.000 . 647 79 79 ALA CA C 56.180 0.000 . 648 79 79 ALA CB C 18.491 0.000 . 649 79 79 ALA N N 119.562 0.000 . 650 80 80 ILE H H 7.444 0.000 . 651 80 80 ILE HA H 3.655 0.000 . 652 80 80 ILE HB H 1.901 0.000 . 653 80 80 ILE HG12 H 1.353 0.000 . 654 80 80 ILE HG13 H 1.148 0.000 . 655 80 80 ILE HG2 H 0.850 0.000 . 656 80 80 ILE HD1 H 0.780 0.000 . 657 80 80 ILE C C 178.490 0.000 . 658 80 80 ILE CA C 65.162 0.000 . 659 80 80 ILE CB C 38.740 0.000 . 660 80 80 ILE CG1 C 28.296 0.000 . 661 80 80 ILE CG2 C 17.164 0.000 . 662 80 80 ILE CD1 C 13.294 0.000 . 663 80 80 ILE N N 116.535 0.000 . 664 81 81 ALA H H 8.479 0.000 . 665 81 81 ALA HA H 3.942 0.000 . 666 81 81 ALA HB H 1.368 0.000 . 667 81 81 ALA C C 179.214 0.000 . 668 81 81 ALA CA C 54.962 0.000 . 669 81 81 ALA CB C 18.973 0.000 . 670 81 81 ALA N N 122.076 0.000 . 671 82 82 LEU H H 8.858 0.000 . 672 82 82 LEU HA H 4.098 0.000 . 673 82 82 LEU HB2 H 2.022 0.000 . 674 82 82 LEU HB3 H 1.431 0.000 . 675 82 82 LEU HG H 0.988 0.000 . 676 82 82 LEU C C 178.591 0.000 . 677 82 82 LEU CA C 57.749 0.000 . 678 82 82 LEU CB C 42.550 0.000 . 679 82 82 LEU CG C 25.802 0.000 . 680 82 82 LEU N N 118.250 0.000 . 681 83 83 LYS H H 7.885 0.000 . 682 83 83 LYS HA H 4.075 0.000 . 683 83 83 LYS HB2 H 1.958 0.000 . 684 83 83 LYS HD2 H 1.601 0.000 . 685 83 83 LYS HE2 H 2.900 0.000 . 686 83 83 LYS C C 176.801 0.000 . 687 83 83 LYS CA C 60.429 0.000 . 688 83 83 LYS CB C 32.366 0.000 . 689 83 83 LYS N N 118.069 0.000 . 690 84 84 ALA H H 7.786 0.000 . 691 84 84 ALA HA H 4.205 0.000 . 692 84 84 ALA HB H 1.497 0.000 . 693 84 84 ALA C C 179.341 0.000 . 694 84 84 ALA CA C 54.617 0.000 . 695 84 84 ALA CB C 18.547 0.000 . 696 84 84 ALA N N 120.334 0.000 . 697 85 85 ALA H H 8.217 0.000 . 698 85 85 ALA HA H 4.120 0.000 . 699 85 85 ALA HB H 1.446 0.000 . 700 85 85 ALA C C 179.139 0.000 . 701 85 85 ALA CA C 54.252 0.000 . 702 85 85 ALA CB C 18.120 0.000 . 703 85 85 ALA N N 119.830 0.000 . 704 86 86 HIS H H 8.042 0.000 . 705 86 86 HIS HA H 4.313 0.000 . 706 86 86 HIS HB2 H 2.886 0.000 . 707 86 86 HIS HB3 H 2.563 0.000 . 708 86 86 HIS C C 175.227 0.000 . 709 86 86 HIS CA C 57.457 0.000 . 710 86 86 HIS CB C 29.523 0.000 . 711 86 86 HIS N N 115.582 0.000 . 712 87 87 TYR H H 7.893 0.000 . 713 87 87 TYR HA H 4.341 0.000 . 714 87 87 TYR HB2 H 3.021 0.000 . 715 87 87 TYR HB3 H 2.983 0.000 . 716 87 87 TYR C C 176.128 0.000 . 717 87 87 TYR CA C 59.152 0.000 . 718 87 87 TYR CB C 38.481 0.000 . 719 87 87 TYR N N 118.385 0.000 . 720 88 88 HIS H H 7.946 0.000 . 721 88 88 HIS HA H 4.629 0.000 . 722 88 88 HIS HB2 H 3.263 0.000 . 723 88 88 HIS HB3 H 3.096 0.000 . 724 88 88 HIS C C 174.565 0.000 . 725 88 88 HIS CA C 55.815 0.000 . 726 88 88 HIS CB C 29.063 0.000 . 727 88 88 HIS N N 116.563 0.000 . 728 89 89 THR H H 7.780 0.000 . 729 89 89 THR HA H 4.229 0.000 . 730 89 89 THR HB H 4.034 0.000 . 731 89 89 THR HG2 H 1.134 0.000 . 732 89 89 THR C C 174.192 0.000 . 733 89 89 THR CA C 62.357 0.000 . 734 89 89 THR CB C 69.815 0.000 . 735 89 89 THR CG2 C 21.660 0.000 . 736 89 89 THR N N 112.519 0.000 . 737 90 90 HIS H H 8.279 0.000 . 738 90 90 HIS HA H 4.645 0.000 . 739 90 90 HIS HB2 H 3.168 0.000 . 740 90 90 HIS HB3 H 3.058 0.000 . 741 90 90 HIS C C 173.699 0.000 . 742 90 90 HIS CA C 55.540 0.000 . 743 90 90 HIS CB C 29.279 0.000 . 744 90 90 HIS N N 119.918 0.000 . 745 91 91 LYS H H 8.222 0.000 . 746 91 91 LYS HA H 4.238 0.000 . 747 91 91 LYS HB2 H 1.686 0.000 . 748 91 91 LYS HB3 H 1.606 0.000 . 749 91 91 LYS HG2 H 1.340 0.000 . 750 91 91 LYS HD2 H 1.568 0.000 . 751 91 91 LYS HE2 H 2.921 0.000 . 752 91 91 LYS C C 175.241 0.000 . 753 91 91 LYS CA C 56.433 0.000 . 754 91 91 LYS CB C 33.164 0.000 . 755 91 91 LYS CG C 24.521 0.000 . 756 91 91 LYS CD C 28.978 0.000 . 757 91 91 LYS CE C 42.213 0.000 . 758 91 91 LYS N N 122.786 0.000 . 759 92 92 GLU H H 7.951 0.000 . 760 92 92 GLU HA H 4.117 0.000 . 761 92 92 GLU HB2 H 2.048 0.000 . 762 92 92 GLU HB3 H 1.874 0.000 . 763 92 92 GLU HG2 H 2.225 0.000 . 764 92 92 GLU CA C 57.914 0.000 . 765 92 92 GLU CB C 30.943 0.000 . 766 92 92 GLU CG C 35.953 0.000 . 767 92 92 GLU N N 126.284 0.000 . stop_ save_