data_25069 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of human Ca2+-loaded S100A4 cys-free mutant ; _BMRB_accession_number 25069 _BMRB_flat_file_name bmr25069.str _Entry_type original _Submission_date 2014-07-03 _Accession_date 2014-07-03 _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 Cho Ching-Chang . . 2 Hung Kuo-Wei . . 3 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" 556 "13C chemical shifts" 400 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-07-13 original BMRB . stop_ _Original_release_date 2015-07-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The solution structure of human calcium-bound S100A4 mutated at four cysteine loci ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25855140 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cho Ching-Chang . . 2 Hung Kuo-Wei . . 3 Gorja Dhilli R. . 4 Yu Chin . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 62 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 233 _Page_last 238 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'human Ca2+-loaded S100A4 cys-free mutant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label S100A4_1 $S100A4 S100A4_2 $S100A4 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_S100A4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100A4 _Molecular_mass 11681.374 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 101 _Mol_residue_sequence ; MASPLEKALDVMVSTFHKYS GKEGDKFKLNKSELKELLTR ELPSFLGKRTDEAAFQKLMS NLDSNRDNEVDFQEYSVFLS SIAMMSNEFFEGFPDKQPRK K ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 SER 4 PRO 5 LEU 6 GLU 7 LYS 8 ALA 9 LEU 10 ASP 11 VAL 12 MET 13 VAL 14 SER 15 THR 16 PHE 17 HIS 18 LYS 19 TYR 20 SER 21 GLY 22 LYS 23 GLU 24 GLY 25 ASP 26 LYS 27 PHE 28 LYS 29 LEU 30 ASN 31 LYS 32 SER 33 GLU 34 LEU 35 LYS 36 GLU 37 LEU 38 LEU 39 THR 40 ARG 41 GLU 42 LEU 43 PRO 44 SER 45 PHE 46 LEU 47 GLY 48 LYS 49 ARG 50 THR 51 ASP 52 GLU 53 ALA 54 ALA 55 PHE 56 GLN 57 LYS 58 LEU 59 MET 60 SER 61 ASN 62 LEU 63 ASP 64 SER 65 ASN 66 ARG 67 ASP 68 ASN 69 GLU 70 VAL 71 ASP 72 PHE 73 GLN 74 GLU 75 TYR 76 SER 77 VAL 78 PHE 79 LEU 80 SER 81 SER 82 ILE 83 ALA 84 MET 85 MET 86 SER 87 ASN 88 GLU 89 PHE 90 PHE 91 GLU 92 GLY 93 PHE 94 PRO 95 ASP 96 LYS 97 GLN 98 PRO 99 ARG 100 LYS 101 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MRD "Solution Structure Of Human Ca2+-loaded S100a4 Cys-free Mutant" 100.00 101 100.00 100.00 5.64e-65 PDB 3ZWH "Ca2+-bound S100a4 C3s, C81s, C86s And F45w Mutant Complexed With Myosin Iia" 100.00 104 98.02 99.01 3.78e-64 PDB 4CFQ "Ca-bound Truncated (delta13c) And C3s, C81s And C86s Mutated S100a4 Complexed With Non-muscle Myosin Iia" 87.13 91 98.86 98.86 6.05e-54 PDB 4CFR "Ca-bound S100a4 C3s, C81s, C86s And F45w Mutant Complexed With Non-muscle Myosin Iia" 100.00 104 98.02 99.01 3.78e-64 REF XP_003892716 "PREDICTED: protein S100-A4 [Papio anubis]" 100.00 101 97.03 97.03 1.04e-63 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S100A4 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 $S100A4 'recombinant technology' . Escherichia coli . pET21a 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 $S100A4 1 mM '[U-100% 13C; U-100% 15N]' TRIS 16 mM 'natural abundance' 'sodium chloride' 8 mM 'natural abundance' 'calcium chloride' 6 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' 'sodium azide' 0.34 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _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' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_13C_F1-filtered,_F3-edited_NOESY-HSQC'_14 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 13C F1-filtered, F3-edited NOESY-HSQC'" _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 'ionic strength' 0.02 . M pH 6 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CA)CO' '3D HNCO' '3D C(CO)NH' '3D H(CCO)NH' '3D HBHA(CO)NH' '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 S100A4_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ALA HA H 4.209 . . 2 2 2 ALA HB H 1.382 . . 3 2 2 ALA C C 173.983 . . 4 2 2 ALA CA C 51.602 . . 5 2 2 ALA CB C 19.876 . . 6 3 3 SER H H 9.907 . . 7 3 3 SER C C 172.689 . . 8 3 3 SER CA C 56.943 . . 9 3 3 SER CB C 63.102 . . 10 3 3 SER N N 121.63 . . 11 4 4 PRO C C 179.695 . . 12 4 4 PRO CA C 65.734 . . 13 4 4 PRO CB C 31.78 . . 14 5 5 LEU H H 8.277 . . 15 5 5 LEU HA H 4.031 . . 16 5 5 LEU HB2 H 1.576 . . 17 5 5 LEU HB3 H 1.869 . . 18 5 5 LEU HG H 1.529 . . 19 5 5 LEU HD1 H 0.888 . . 20 5 5 LEU HD2 H 0.88 . . 21 5 5 LEU C C 177.968 . . 22 5 5 LEU CA C 57.648 . . 23 5 5 LEU CB C 42.635 . . 24 5 5 LEU CG C 27.178 . . 25 5 5 LEU CD1 C 23.248 . . 26 5 5 LEU CD2 C 25.501 . . 27 5 5 LEU N N 118.522 . . 28 6 6 GLU H H 8.13 . . 29 6 6 GLU HA H 3.696 . . 30 6 6 GLU HB2 H 1.947 . . 31 6 6 GLU HB3 H 2.33 . . 32 6 6 GLU HG2 H 2.913 . . 33 6 6 GLU HG3 H 2.913 . . 34 6 6 GLU C C 180.177 . . 35 6 6 GLU CA C 60.339 . . 36 6 6 GLU CB C 29.834 . . 37 6 6 GLU CG C 39.278 . . 38 6 6 GLU N N 118.997 . . 39 7 7 LYS H H 8.341 . . 40 7 7 LYS HA H 3.996 . . 41 7 7 LYS HB2 H 1.795 . . 42 7 7 LYS HB3 H 1.795 . . 43 7 7 LYS HG2 H 1.297 . . 44 7 7 LYS HG3 H 1.483 . . 45 7 7 LYS HD2 H 1.52 . . 46 7 7 LYS HD3 H 1.52 . . 47 7 7 LYS HE2 H 2.838 . . 48 7 7 LYS HE3 H 2.838 . . 49 7 7 LYS C C 178.764 . . 50 7 7 LYS CA C 59.356 . . 51 7 7 LYS CB C 32.159 . . 52 7 7 LYS CG C 25.256 . . 53 7 7 LYS CD C 29.121 . . 54 7 7 LYS CE C 42.068 . . 55 7 7 LYS N N 117.838 . . 56 8 8 ALA H H 8.082 . . 57 8 8 ALA HA H 3.979 . . 58 8 8 ALA HB H 1.543 . . 59 8 8 ALA C C 179.482 . . 60 8 8 ALA CA C 55.168 . . 61 8 8 ALA CB C 18.294 . . 62 8 8 ALA N N 122.327 . . 63 9 9 LEU H H 8.042 . . 64 9 9 LEU HA H 3.947 . . 65 9 9 LEU HB2 H 1.255 . . 66 9 9 LEU HB3 H 1.865 . . 67 9 9 LEU HG H 1.239 . . 68 9 9 LEU HD1 H 0.665 . . 69 9 9 LEU HD2 H 0.627 . . 70 9 9 LEU C C 178.844 . . 71 9 9 LEU CA C 58.209 . . 72 9 9 LEU CB C 41.616 . . 73 9 9 LEU CG C 27.106 . . 74 9 9 LEU CD1 C 23.366 . . 75 9 9 LEU CD2 C 25.917 . . 76 9 9 LEU N N 118.212 . . 77 10 10 ASP H H 7.587 . . 78 10 10 ASP HA H 4.387 . . 79 10 10 ASP HB2 H 2.738 . . 80 10 10 ASP HB3 H 2.738 . . 81 10 10 ASP C C 179.582 . . 82 10 10 ASP CA C 57.77 . . 83 10 10 ASP CB C 40.994 . . 84 10 10 ASP N N 117.997 . . 85 11 11 VAL H H 8.099 . . 86 11 11 VAL HA H 3.737 . . 87 11 11 VAL HB H 2.16 . . 88 11 11 VAL HG1 H 0.693 . . 89 11 11 VAL HG2 H 1.043 . . 90 11 11 VAL C C 180.061 . . 91 11 11 VAL CA C 66.144 . . 92 11 11 VAL CB C 31.626 . . 93 11 11 VAL CG1 C 21.31 . . 94 11 11 VAL CG2 C 22.91 . . 95 11 11 VAL N N 120.702 . . 96 12 12 MET H H 8.454 . . 97 12 12 MET HA H 3.921 . . 98 12 12 MET HB2 H 2.164 . . 99 12 12 MET HB3 H 2.164 . . 100 12 12 MET C C 178.871 . . 101 12 12 MET CA C 60.784 . . 102 12 12 MET CB C 32.579 . . 103 12 12 MET N N 123.185 . . 104 13 13 VAL H H 8.117 . . 105 13 13 VAL HA H 3.925 . . 106 13 13 VAL HB H 2.151 . . 107 13 13 VAL HG1 H 0.68 . . 108 13 13 VAL HG2 H 1.04 . . 109 13 13 VAL C C 177.712 . . 110 13 13 VAL CA C 66.68 . . 111 13 13 VAL CB C 33.247 . . 112 13 13 VAL CG1 C 21.4 . . 113 13 13 VAL CG2 C 22.916 . . 114 13 13 VAL N N 118.9 . . 115 14 14 SER H H 8.935 . . 116 14 14 SER HA H 3.966 . . 117 14 14 SER HB2 H 3.888 . . 118 14 14 SER HB3 H 3.888 . . 119 14 14 SER C C 178.306 . . 120 14 14 SER CA C 61.937 . . 121 14 14 SER CB C 62.474 . . 122 14 14 SER N N 114.675 . . 123 15 15 THR H H 8.543 . . 124 15 15 THR HA H 4.19 . . 125 15 15 THR HB H 3.868 . . 126 15 15 THR C C 174.459 . . 127 15 15 THR CA C 67.683 . . 128 15 15 THR CB C 68.187 . . 129 15 15 THR N N 117.582 . . 130 16 16 PHE H H 6.809 . . 131 16 16 PHE HA H 3.369 . . 132 16 16 PHE HB2 H 2.414 . . 133 16 16 PHE HB3 H 2.99 . . 134 16 16 PHE C C 176.48 . . 135 16 16 PHE CA C 62.481 . . 136 16 16 PHE CB C 39.236 . . 137 16 16 PHE N N 118.606 . . 138 17 17 HIS H H 6.955 . . 139 17 17 HIS HA H 4.726 . . 140 17 17 HIS HB2 H 2.621 . . 141 17 17 HIS HB3 H 3.052 . . 142 17 17 HIS C C 177.124 . . 143 17 17 HIS CA C 57.727 . . 144 17 17 HIS CB C 30.148 . . 145 17 17 HIS N N 114.536 . . 146 18 18 LYS H H 7.82 . . 147 18 18 LYS HA H 3.718 . . 148 18 18 LYS HB2 H 1.705 . . 149 18 18 LYS HB3 H 1.705 . . 150 18 18 LYS HG2 H 0.452 . . 151 18 18 LYS HG3 H 1.065 . . 152 18 18 LYS HD2 H 1.439 . . 153 18 18 LYS HD3 H 1.439 . . 154 18 18 LYS HE2 H 2.688 . . 155 18 18 LYS HE3 H 2.688 . . 156 18 18 LYS C C 177.006 . . 157 18 18 LYS CA C 58.868 . . 158 18 18 LYS CB C 32.114 . . 159 18 18 LYS CG C 24.431 . . 160 18 18 LYS CD C 29.833 . . 161 18 18 LYS CE C 42.102 . . 162 18 18 LYS N N 120.739 . . 163 19 19 TYR H H 6.73 . . 164 19 19 TYR HA H 4.139 . . 165 19 19 TYR HB2 H 2.238 . . 166 19 19 TYR HB3 H 2.683 . . 167 19 19 TYR C C 176.218 . . 168 19 19 TYR CA C 59.898 . . 169 19 19 TYR CB C 40.457 . . 170 19 19 TYR N N 112.545 . . 171 20 20 SER H H 8.493 . . 172 20 20 SER HA H 3.385 . . 173 20 20 SER HB2 H 2.048 . . 174 20 20 SER HB3 H 2.907 . . 175 20 20 SER C C 176.961 . . 176 20 20 SER CA C 61.866 . . 177 20 20 SER CB C 60.904 . . 178 20 20 SER N N 113.404 . . 179 21 21 GLY H H 7.512 . . 180 21 21 GLY HA2 H 3.719 . . 181 21 21 GLY HA3 H 3.908 . . 182 21 21 GLY C C 173.502 . . 183 21 21 GLY CA C 45.539 . . 184 21 21 GLY N N 109.001 . . 185 22 22 LYS H H 6.958 . . 186 22 22 LYS HA H 3.795 . . 187 22 22 LYS HB2 H 1.867 . . 188 22 22 LYS HB3 H 1.984 . . 189 22 22 LYS HG2 H 1.242 . . 190 22 22 LYS HG3 H 1.523 . . 191 22 22 LYS HD2 H 1.664 . . 192 22 22 LYS HD3 H 1.664 . . 193 22 22 LYS HE2 H 2.834 . . 194 22 22 LYS HE3 H 2.834 . . 195 22 22 LYS C C 177.354 . . 196 22 22 LYS CA C 60.007 . . 197 22 22 LYS CB C 32.983 . . 198 22 22 LYS CG C 25.61 . . 199 22 22 LYS CD C 29.075 . . 200 22 22 LYS CE C 42.103 . . 201 22 22 LYS N N 120.754 . . 202 23 23 GLU H H 9.425 . . 203 23 23 GLU HA H 4.458 . . 204 23 23 GLU HB2 H 1.63 . . 205 23 23 GLU HB3 H 1.775 . . 206 23 23 GLU HG2 H 1.983 . . 207 23 23 GLU HG3 H 1.983 . . 208 23 23 GLU C C 176.733 . . 209 23 23 GLU CA C 54.435 . . 210 23 23 GLU CB C 34.354 . . 211 23 23 GLU CG C 35.802 . . 212 23 23 GLU N N 115.305 . . 213 24 24 GLY H H 8.879 . . 214 24 24 GLY HA2 H 3.626 . . 215 24 24 GLY HA3 H 3.626 . . 216 24 24 GLY C C 173.486 . . 217 24 24 GLY CA C 46.342 . . 218 24 24 GLY N N 112.542 . . 219 25 25 ASP H H 8.423 . . 220 25 25 ASP HA H 4.283 . . 221 25 25 ASP HB2 H 2.487 . . 222 25 25 ASP HB3 H 2.657 . . 223 25 25 ASP C C 179.177 . . 224 25 25 ASP CA C 55.114 . . 225 25 25 ASP CB C 41.736 . . 226 25 25 ASP N N 125.117 . . 227 26 26 LYS H H 9.247 . . 228 26 26 LYS HA H 4.196 . . 229 26 26 LYS HB2 H 1.228 . . 230 26 26 LYS HB3 H 1.338 . . 231 26 26 LYS HG2 H 1.07 . . 232 26 26 LYS HG3 H 1.07 . . 233 26 26 LYS HD2 H 1.418 . . 234 26 26 LYS HD3 H 1.418 . . 235 26 26 LYS HE2 H 2.78 . . 236 26 26 LYS HE3 H 2.78 . . 237 26 26 LYS C C 176.638 . . 238 26 26 LYS CA C 57.968 . . 239 26 26 LYS CB C 31.223 . . 240 26 26 LYS CG C 24.74 . . 241 26 26 LYS CD C 29.136 . . 242 26 26 LYS CE C 42.085 . . 243 26 26 LYS N N 131.175 . . 244 27 27 PHE H H 9.335 . . 245 27 27 PHE HA H 4.699 . . 246 27 27 PHE HB2 H 2.964 . . 247 27 27 PHE HB3 H 3.598 . . 248 27 27 PHE C C 173.452 . . 249 27 27 PHE CA C 56.032 . . 250 27 27 PHE CB C 39.091 . . 251 27 27 PHE N N 118.593 . . 252 28 28 LYS H H 6.985 . . 253 28 28 LYS HA H 5.004 . . 254 28 28 LYS HB2 H 1.539 . . 255 28 28 LYS HB3 H 1.539 . . 256 28 28 LYS HG2 H 1.131 . . 257 28 28 LYS HG3 H 1.345 . . 258 28 28 LYS HD2 H 1.323 . . 259 28 28 LYS HD3 H 1.491 . . 260 28 28 LYS HE2 H 2.937 . . 261 28 28 LYS HE3 H 2.937 . . 262 28 28 LYS C C 174.468 . . 263 28 28 LYS CA C 55.287 . . 264 28 28 LYS CB C 39.018 . . 265 28 28 LYS CG C 26.062 . . 266 28 28 LYS CD C 30.062 . . 267 28 28 LYS CE C 35.865 . . 268 28 28 LYS N N 113.854 . . 269 29 29 LEU H H 9.454 . . 270 29 29 LEU HA H 5.013 . . 271 29 29 LEU HB2 H 1.028 . . 272 29 29 LEU HB3 H 1.942 . . 273 29 29 LEU HD1 H 0.107 . . 274 29 29 LEU HD2 H 0.527 . . 275 29 29 LEU C C 175.791 . . 276 29 29 LEU CA C 52.599 . . 277 29 29 LEU CB C 43.557 . . 278 29 29 LEU CD1 C 24.675 . . 279 29 29 LEU CD2 C 27.593 . . 280 29 29 LEU N N 124.858 . . 281 30 30 ASN H H 9.56 . . 282 30 30 ASN HA H 4.578 . . 283 30 30 ASN HB2 H 2.888 . . 284 30 30 ASN HB3 H 3.229 . . 285 30 30 ASN HD21 H 7.297 . . 286 30 30 ASN HD22 H 7.44 . . 287 30 30 ASN C C 174.969 . . 288 30 30 ASN CA C 51.098 . . 289 30 30 ASN CB C 37.358 . . 290 30 30 ASN N N 122.896 . . 291 30 30 ASN ND2 N 108.946 . . 292 31 31 LYS H H 8.204 . . 293 31 31 LYS HA H 3.87 . . 294 31 31 LYS HB2 H 1.716 . . 295 31 31 LYS HB3 H 1.716 . . 296 31 31 LYS HG2 H 1.345 . . 297 31 31 LYS HG3 H 1.445 . . 298 31 31 LYS HD2 H 1.601 . . 299 31 31 LYS HD3 H 1.601 . . 300 31 31 LYS HE2 H 2.825 . . 301 31 31 LYS HE3 H 2.825 . . 302 31 31 LYS C C 177.992 . . 303 31 31 LYS CA C 61.035 . . 304 31 31 LYS CB C 32.205 . . 305 31 31 LYS CG C 24.88 . . 306 31 31 LYS CD C 29.498 . . 307 31 31 LYS CE C 41.968 . . 308 31 31 LYS N N 115.136 . . 309 32 32 SER H H 7.575 . . 310 32 32 SER HA H 3.939 . . 311 32 32 SER HB2 H 3.795 . . 312 32 32 SER HB3 H 3.795 . . 313 32 32 SER C C 177.484 . . 314 32 32 SER CA C 61.374 . . 315 32 32 SER CB C 62.733 . . 316 32 32 SER N N 113.755 . . 317 33 33 GLU H H 8.608 . . 318 33 33 GLU HA H 3.913 . . 319 33 33 GLU HB2 H 1.708 . . 320 33 33 GLU HB3 H 2.002 . . 321 33 33 GLU HG2 H 2.293 . . 322 33 33 GLU HG3 H 2.293 . . 323 33 33 GLU C C 178.56 . . 324 33 33 GLU CA C 58.842 . . 325 33 33 GLU CB C 31.199 . . 326 33 33 GLU CG C 36.063 . . 327 33 33 GLU N N 122.657 . . 328 34 34 LEU H H 8.859 . . 329 34 34 LEU HA H 3.805 . . 330 34 34 LEU HB2 H 1.236 . . 331 34 34 LEU HB3 H 1.916 . . 332 34 34 LEU HD1 H 0.632 . . 333 34 34 LEU HD2 H 0.684 . . 334 34 34 LEU C C 177.693 . . 335 34 34 LEU CA C 57.776 . . 336 34 34 LEU CB C 41.697 . . 337 34 34 LEU CD1 C 22.575 . . 338 34 34 LEU CD2 C 26.35 . . 339 34 34 LEU N N 117.375 . . 340 35 35 LYS H H 7.901 . . 341 35 35 LYS HA H 3.526 . . 342 35 35 LYS HB2 H 1.29 . . 343 35 35 LYS HB3 H 1.573 . . 344 35 35 LYS HG2 H 0.538 . . 345 35 35 LYS HG3 H 0.732 . . 346 35 35 LYS HD2 H 1.041 . . 347 35 35 LYS HD3 H 1.095 . . 348 35 35 LYS HE2 H 2.366 . . 349 35 35 LYS HE3 H 2.366 . . 350 35 35 LYS C C 179.129 . . 351 35 35 LYS CA C 60.166 . . 352 35 35 LYS CB C 31.759 . . 353 35 35 LYS CG C 24.477 . . 354 35 35 LYS CD C 29.296 . . 355 35 35 LYS CE C 43.87 . . 356 35 35 LYS N N 117.418 . . 357 36 36 GLU H H 7.619 . . 358 36 36 GLU HA H 3.719 . . 359 36 36 GLU HB2 H 2.015 . . 360 36 36 GLU HB3 H 2.495 . . 361 36 36 GLU HG2 H 2.266 . . 362 36 36 GLU HG3 H 2.32 . . 363 36 36 GLU C C 176.354 . . 364 36 36 GLU CA C 59.969 . . 365 36 36 GLU CB C 29.393 . . 366 36 36 GLU CG C 36.533 . . 367 36 36 GLU N N 120.491 . . 368 37 37 LEU H H 7.762 . . 369 37 37 LEU HA H 2.425 . . 370 37 37 LEU HB2 H 0.939 . . 371 37 37 LEU HB3 H 1.444 . . 372 37 37 LEU HG H 1.095 . . 373 37 37 LEU HD1 H 0.669 . . 374 37 37 LEU HD2 H 0.669 . . 375 37 37 LEU C C 179.412 . . 376 37 37 LEU CA C 59.437 . . 377 37 37 LEU CB C 41.804 . . 378 37 37 LEU CG C 28.298 . . 379 37 37 LEU CD1 C 27.546 . . 380 37 37 LEU CD2 C 27.546 . . 381 37 37 LEU N N 120.058 . . 382 38 38 LEU H H 8.532 . . 383 38 38 LEU HA H 3.665 . . 384 38 38 LEU HB2 H 1.471 . . 385 38 38 LEU HB3 H 1.857 . . 386 38 38 LEU HD1 H 0.805 . . 387 38 38 LEU HD2 H 0.808 . . 388 38 38 LEU C C 178.279 . . 389 38 38 LEU CA C 58.678 . . 390 38 38 LEU CB C 42.314 . . 391 38 38 LEU CD1 C 23.624 . . 392 38 38 LEU CD2 C 26.592 . . 393 38 38 LEU N N 116.987 . . 394 39 39 THR H H 7.883 . . 395 39 39 THR HA H 3.693 . . 396 39 39 THR HB H 4.025 . . 397 39 39 THR HG2 H 1.103 . . 398 39 39 THR C C 176.231 . . 399 39 39 THR CA C 65.997 . . 400 39 39 THR CB C 69.618 . . 401 39 39 THR CG2 C 21.337 . . 402 39 39 THR N N 108.65 . . 403 40 40 ARG H H 8.015 . . 404 40 40 ARG HA H 4.152 . . 405 40 40 ARG HB2 H 1.762 . . 406 40 40 ARG HB3 H 1.953 . . 407 40 40 ARG HG2 H 1.612 . . 408 40 40 ARG HG3 H 1.8 . . 409 40 40 ARG HD2 H 3.187 . . 410 40 40 ARG HD3 H 3.187 . . 411 40 40 ARG C C 178.52 . . 412 40 40 ARG CA C 58.035 . . 413 40 40 ARG CB C 31.245 . . 414 40 40 ARG CG C 28.005 . . 415 40 40 ARG CD C 43.275 . . 416 40 40 ARG N N 115.482 . . 417 41 41 GLU H H 8.463 . . 418 41 41 GLU HA H 4.834 . . 419 41 41 GLU HB2 H 1.821 . . 420 41 41 GLU HB3 H 2.341 . . 421 41 41 GLU HG2 H 2.191 . . 422 41 41 GLU HG3 H 2.387 . . 423 41 41 GLU C C 177.856 . . 424 41 41 GLU CA C 55.198 . . 425 41 41 GLU CB C 30.321 . . 426 41 41 GLU CG C 35.11 . . 427 41 41 GLU N N 112.106 . . 428 42 42 LEU H H 7.688 . . 429 42 42 LEU HA H 5.052 . . 430 42 42 LEU HB2 H 1.582 . . 431 42 42 LEU HB3 H 1.91 . . 432 42 42 LEU HG H 1.367 . . 433 42 42 LEU HD1 H 0.592 . . 434 42 42 LEU HD2 H 0.683 . . 435 42 42 LEU C C 174.457 . . 436 42 42 LEU CA C 52.838 . . 437 42 42 LEU CB C 44.083 . . 438 42 42 LEU CG C 26.182 . . 439 42 42 LEU CD1 C 26.272 . . 440 42 42 LEU CD2 C 26.272 . . 441 42 42 LEU N N 119.287 . . 442 43 43 PRO HA H 4.204 . . 443 43 43 PRO HB2 H 1.874 . . 444 43 43 PRO HB3 H 2.258 . . 445 43 43 PRO HG2 H 2.031 . . 446 43 43 PRO HG3 H 2.031 . . 447 43 43 PRO HD2 H 3.412 . . 448 43 43 PRO HD3 H 3.412 . . 449 43 43 PRO C C 179.969 . . 450 43 43 PRO CA C 65.689 . . 451 43 43 PRO CB C 30.827 . . 452 43 43 PRO CG C 28.062 . . 453 43 43 PRO CD C 50.057 . . 454 44 44 SER H H 8.674 . . 455 44 44 SER HA H 4.093 . . 456 44 44 SER HB2 H 3.716 . . 457 44 44 SER HB3 H 3.716 . . 458 44 44 SER C C 175.709 . . 459 44 44 SER CA C 60.793 . . 460 44 44 SER CB C 62.4 . . 461 44 44 SER N N 114.352 . . 462 45 45 PHE H H 7.952 . . 463 45 45 PHE HA H 4.152 . . 464 45 45 PHE HB2 H 3.002 . . 465 45 45 PHE HB3 H 3.002 . . 466 45 45 PHE C C 176.441 . . 467 45 45 PHE CA C 60.334 . . 468 45 45 PHE CB C 39.789 . . 469 45 45 PHE N N 121.558 . . 470 46 46 LEU H H 7.906 . . 471 46 46 LEU HA H 3.836 . . 472 46 46 LEU HB2 H 1.499 . . 473 46 46 LEU HB3 H 1.499 . . 474 46 46 LEU HD1 H 0.738 . . 475 46 46 LEU HD2 H 0.776 . . 476 46 46 LEU C C 178.236 . . 477 46 46 LEU CA C 56.144 . . 478 46 46 LEU CB C 42.516 . . 479 46 46 LEU CD1 C 23.87 . . 480 46 46 LEU CD2 C 25.255 . . 481 46 46 LEU N N 117.59 . . 482 47 47 GLY H H 7.646 . . 483 47 47 GLY HA2 H 3.696 . . 484 47 47 GLY HA3 H 3.696 . . 485 47 47 GLY C C 174.665 . . 486 47 47 GLY CA C 45.985 . . 487 47 47 GLY N N 104.817 . . 488 48 48 LYS H H 8.4 . . 489 48 48 LYS HA H 4.152 . . 490 48 48 LYS HB2 H 1.586 . . 491 48 48 LYS HB3 H 1.821 . . 492 48 48 LYS HG2 H 1.271 . . 493 48 48 LYS HG3 H 1.271 . . 494 48 48 LYS HD2 H 1.51 . . 495 48 48 LYS HD3 H 1.51 . . 496 48 48 LYS HE2 H 2.822 . . 497 48 48 LYS HE3 H 2.822 . . 498 48 48 LYS C C 177.029 . . 499 48 48 LYS CA C 56.48 . . 500 48 48 LYS CB C 32.252 . . 501 48 48 LYS CG C 24.681 . . 502 48 48 LYS CD C 28.905 . . 503 48 48 LYS CE C 42.168 . . 504 48 48 LYS N N 120.422 . . 505 49 49 ARG H H 7.801 . . 506 49 49 ARG HA H 4.303 . . 507 49 49 ARG HB2 H 1.641 . . 508 49 49 ARG HB3 H 1.641 . . 509 49 49 ARG HG2 H 1.423 . . 510 49 49 ARG HG3 H 1.423 . . 511 49 49 ARG HD2 H 2.939 . . 512 49 49 ARG HD3 H 3.008 . . 513 49 49 ARG C C 175.183 . . 514 49 49 ARG CA C 55.699 . . 515 49 49 ARG CB C 29.507 . . 516 49 49 ARG CG C 26.779 . . 517 49 49 ARG CD C 43.359 . . 518 49 49 ARG N N 119.815 . . 519 50 50 THR H H 7.808 . . 520 50 50 THR HA H 4.091 . . 521 50 50 THR HB H 4.194 . . 522 50 50 THR HG2 H 0.93 . . 523 50 50 THR C C 174.108 . . 524 50 50 THR CA C 61.579 . . 525 50 50 THR CB C 69.136 . . 526 50 50 THR CG2 C 21.53 . . 527 50 50 THR N N 110.525 . . 528 51 51 ASP H H 7.924 . . 529 51 51 ASP HA H 4.56 . . 530 51 51 ASP HB2 H 2.709 . . 531 51 51 ASP HB3 H 2.709 . . 532 51 51 ASP C C 175.715 . . 533 51 51 ASP CA C 53.054 . . 534 51 51 ASP CB C 41.811 . . 535 51 51 ASP N N 121.073 . . 536 52 52 GLU H H 8.515 . . 537 52 52 GLU HA H 4.042 . . 538 52 52 GLU HB2 H 1.939 . . 539 52 52 GLU HB3 H 1.939 . . 540 52 52 GLU HG2 H 2.237 . . 541 52 52 GLU HG3 H 2.237 . . 542 52 52 GLU C C 178.726 . . 543 52 52 GLU CA C 59.56 . . 544 52 52 GLU CB C 29.384 . . 545 52 52 GLU CG C 35.809 . . 546 52 52 GLU N N 120.418 . . 547 53 53 ALA H H 8.242 . . 548 53 53 ALA HA H 4.036 . . 549 53 53 ALA HB H 1.311 . . 550 53 53 ALA C C 180.416 . . 551 53 53 ALA CA C 55.141 . . 552 53 53 ALA CB C 17.944 . . 553 53 53 ALA N N 120.807 . . 554 54 54 ALA H H 7.874 . . 555 54 54 ALA HA H 3.927 . . 556 54 54 ALA HB H 1.235 . . 557 54 54 ALA C C 180.846 . . 558 54 54 ALA CA C 54.977 . . 559 54 54 ALA CB C 18.337 . . 560 54 54 ALA N N 121.069 . . 561 55 55 PHE H H 8.013 . . 562 55 55 PHE HA H 3.967 . . 563 55 55 PHE HB2 H 2.929 . . 564 55 55 PHE HB3 H 2.995 . . 565 55 55 PHE C C 177.16 . . 566 55 55 PHE CA C 62.029 . . 567 55 55 PHE CB C 38.832 . . 568 55 55 PHE N N 118.066 . . 569 56 56 GLN H H 8.265 . . 570 56 56 GLN HA H 3.74 . . 571 56 56 GLN HB2 H 2.026 . . 572 56 56 GLN HB3 H 2.026 . . 573 56 56 GLN HG2 H 2.34 . . 574 56 56 GLN HG3 H 2.34 . . 575 56 56 GLN HE21 H 6.738 . . 576 56 56 GLN HE22 H 7.438 . . 577 56 56 GLN C C 178.531 . . 578 56 56 GLN CA C 58.832 . . 579 56 56 GLN CB C 27.854 . . 580 56 56 GLN CG C 33.644 . . 581 56 56 GLN N N 118.474 . . 582 56 56 GLN NE2 N 111.462 . . 583 57 57 LYS H H 7.622 . . 584 57 57 LYS HA H 3.853 . . 585 57 57 LYS HB2 H 1.724 . . 586 57 57 LYS HB3 H 1.724 . . 587 57 57 LYS HG2 H 1.277 . . 588 57 57 LYS HG3 H 1.277 . . 589 57 57 LYS HD2 H 1.517 . . 590 57 57 LYS HD3 H 1.517 . . 591 57 57 LYS HE2 H 2.819 . . 592 57 57 LYS HE3 H 2.819 . . 593 57 57 LYS C C 178.458 . . 594 57 57 LYS CA C 59.077 . . 595 57 57 LYS CB C 32.134 . . 596 57 57 LYS CG C 24.77 . . 597 57 57 LYS CD C 29.136 . . 598 57 57 LYS CE C 38.852 . . 599 57 57 LYS N N 119.207 . . 600 58 58 LEU H H 7.504 . . 601 58 58 LEU HA H 3.905 . . 602 58 58 LEU HB2 H 1.456 . . 603 58 58 LEU HB3 H 1.456 . . 604 58 58 LEU HD1 H 0.651 . . 605 58 58 LEU HD2 H 0.643 . . 606 58 58 LEU C C 178.444 . . 607 58 58 LEU CA C 58.121 . . 608 58 58 LEU CB C 41.654 . . 609 58 58 LEU CD1 C 24.284 . . 610 58 58 LEU CD2 C 25.602 . . 611 58 58 LEU N N 119.398 . . 612 59 59 MET H H 8.049 . . 613 59 59 MET HA H 3.614 . . 614 59 59 MET HB2 H 1.535 . . 615 59 59 MET HB3 H 1.879 . . 616 59 59 MET HG2 H 2.178 . . 617 59 59 MET HG3 H 2.25 . . 618 59 59 MET C C 177.513 . . 619 59 59 MET CA C 58.765 . . 620 59 59 MET CB C 31.06 . . 621 59 59 MET CG C 32.636 . . 622 59 59 MET N N 116.434 . . 623 60 60 SER H H 7.839 . . 624 60 60 SER HA H 4.066 . . 625 60 60 SER HB2 H 3.817 . . 626 60 60 SER HB3 H 3.817 . . 627 60 60 SER C C 175.986 . . 628 60 60 SER CA C 61.416 . . 629 60 60 SER CB C 62.945 . . 630 60 60 SER N N 111.447 . . 631 61 61 ASN H H 7.615 . . 632 61 61 ASN HA H 4.35 . . 633 61 61 ASN HB2 H 2.673 . . 634 61 61 ASN HB3 H 2.748 . . 635 61 61 ASN HD21 H 6.694 . . 636 61 61 ASN HD22 H 7.267 . . 637 61 61 ASN C C 176.377 . . 638 61 61 ASN CA C 55.003 . . 639 61 61 ASN CB C 38.873 . . 640 61 61 ASN N N 117.559 . . 641 61 61 ASN ND2 N 110.226 . . 642 62 62 LEU H H 7.719 . . 643 62 62 LEU HA H 4.028 . . 644 62 62 LEU HB2 H 1.139 . . 645 62 62 LEU HB3 H 1.43 . . 646 62 62 LEU HG H 1.427 . . 647 62 62 LEU HD1 H 0.127 . . 648 62 62 LEU HD2 H 0.235 . . 649 62 62 LEU C C 178.394 . . 650 62 62 LEU CA C 56.997 . . 651 62 62 LEU CB C 43.402 . . 652 62 62 LEU CG C 27.975 . . 653 62 62 LEU CD1 C 23.657 . . 654 62 62 LEU CD2 C 23.657 . . 655 62 62 LEU N N 117.926 . . 656 63 63 ASP H H 7.707 . . 657 63 63 ASP HA H 4.568 . . 658 63 63 ASP HB2 H 2.138 . . 659 63 63 ASP HB3 H 2.708 . . 660 63 63 ASP C C 176.866 . . 661 63 63 ASP CA C 52.74 . . 662 63 63 ASP CB C 39.486 . . 663 63 63 ASP N N 115.899 . . 664 64 64 SER H H 8.034 . . 665 64 64 SER HA H 4.08 . . 666 64 64 SER HB2 H 3.851 . . 667 64 64 SER HB3 H 3.851 . . 668 64 64 SER C C 175.78 . . 669 64 64 SER CA C 60.698 . . 670 64 64 SER CB C 63.034 . . 671 64 64 SER N N 121.158 . . 672 65 65 ASN H H 8.055 . . 673 65 65 ASN HA H 4.664 . . 674 65 65 ASN HB2 H 2.744 . . 675 65 65 ASN HB3 H 3.107 . . 676 65 65 ASN HD21 H 6.407 . . 677 65 65 ASN HD22 H 7.71 . . 678 65 65 ASN C C 174.775 . . 679 65 65 ASN CA C 51.999 . . 680 65 65 ASN CB C 37.171 . . 681 65 65 ASN N N 115.443 . . 682 65 65 ASN ND2 N 111.494 . . 683 66 66 ARG H H 7.56 . . 684 66 66 ARG HA H 3.927 . . 685 66 66 ARG HB2 H 1.432 . . 686 66 66 ARG HB3 H 1.83 . . 687 66 66 ARG HG2 H 1.404 . . 688 66 66 ARG HG3 H 1.404 . . 689 66 66 ARG HD2 H 3.053 . . 690 66 66 ARG HD3 H 3.123 . . 691 66 66 ARG C C 175.354 . . 692 66 66 ARG CA C 57.159 . . 693 66 66 ARG CB C 26.853 . . 694 66 66 ARG CG C 27.22 . . 695 66 66 ARG CD C 43.246 . . 696 66 66 ARG N N 114.242 . . 697 67 67 ASP H H 8.406 . . 698 67 67 ASP HA H 4.602 . . 699 67 67 ASP HB2 H 2.214 . . 700 67 67 ASP HB3 H 2.966 . . 701 67 67 ASP C C 177.143 . . 702 67 67 ASP CA C 53.019 . . 703 67 67 ASP CB C 40.704 . . 704 67 67 ASP N N 118.26 . . 705 68 68 ASN H H 10.021 . . 706 68 68 ASN HA H 3.979 . . 707 68 68 ASN HB2 H 2.948 . . 708 68 68 ASN HB3 H 2.948 . . 709 68 68 ASN HD21 H 6.709 . . 710 68 68 ASN HD22 H 7.383 . . 711 68 68 ASN C C 173.046 . . 712 68 68 ASN CA C 55.337 . . 713 68 68 ASN CB C 37.89 . . 714 68 68 ASN N N 115.091 . . 715 68 68 ASN ND2 N 112.602 . . 716 69 69 GLU H H 7.724 . . 717 69 69 GLU HA H 4.698 . . 718 69 69 GLU HB2 H 1.287 . . 719 69 69 GLU HB3 H 1.919 . . 720 69 69 GLU HG2 H 1.958 . . 721 69 69 GLU HG3 H 1.958 . . 722 69 69 GLU C C 175.335 . . 723 69 69 GLU CA C 54.871 . . 724 69 69 GLU CB C 35.633 . . 725 69 69 GLU CG C 35.877 . . 726 69 69 GLU N N 115.671 . . 727 70 70 VAL H H 9.814 . . 728 70 70 VAL HA H 5.135 . . 729 70 70 VAL HB H 2.054 . . 730 70 70 VAL HG1 H 0.972 . . 731 70 70 VAL HG2 H 0.694 . . 732 70 70 VAL C C 175.876 . . 733 70 70 VAL CA C 61.142 . . 734 70 70 VAL CB C 33.557 . . 735 70 70 VAL CG1 C 21.758 . . 736 70 70 VAL CG2 C 22.57 . . 737 70 70 VAL N N 124.606 . . 738 71 71 ASP H H 8.896 . . 739 71 71 ASP HA H 5.025 . . 740 71 71 ASP HB2 H 2.464 . . 741 71 71 ASP HB3 H 3.389 . . 742 71 71 ASP C C 175.018 . . 743 71 71 ASP CA C 52.561 . . 744 71 71 ASP CB C 41.979 . . 745 71 71 ASP N N 127.612 . . 746 72 72 PHE H H 8.993 . . 747 72 72 PHE C C 177.39 . . 748 72 72 PHE CA C 63.026 . . 749 72 72 PHE CB C 39.228 . . 750 72 72 PHE N N 117.738 . . 751 73 73 GLN H H 8.246 . . 752 73 73 GLN HA H 3.804 . . 753 73 73 GLN HB2 H 2.091 . . 754 73 73 GLN HB3 H 2.091 . . 755 73 73 GLN HG2 H 2.308 . . 756 73 73 GLN HG3 H 2.308 . . 757 73 73 GLN HE21 H 6.664 . . 758 73 73 GLN HE22 H 7.333 . . 759 73 73 GLN C C 178.583 . . 760 73 73 GLN CA C 60.06 . . 761 73 73 GLN CB C 27.828 . . 762 73 73 GLN CG C 33.95 . . 763 73 73 GLN N N 120.479 . . 764 73 73 GLN NE2 N 110.405 . . 765 74 74 GLU H H 8.782 . . 766 74 74 GLU HA H 3.844 . . 767 74 74 GLU HB2 H 2.022 . . 768 74 74 GLU HB3 H 2.35 . . 769 74 74 GLU HG2 H 2.353 . . 770 74 74 GLU HG3 H 2.763 . . 771 74 74 GLU C C 180.584 . . 772 74 74 GLU CA C 59.013 . . 773 74 74 GLU CB C 30.406 . . 774 74 74 GLU CG C 36.669 . . 775 74 74 GLU N N 120.179 . . 776 75 75 TYR H H 8.619 . . 777 75 75 TYR HA H 4.012 . . 778 75 75 TYR HB2 H 2.814 . . 779 75 75 TYR HB3 H 2.814 . . 780 75 75 TYR C C 175.383 . . 781 75 75 TYR CA C 60.223 . . 782 75 75 TYR CB C 38.79 . . 783 75 75 TYR N N 122.109 . . 784 76 76 SER H H 8.654 . . 785 76 76 SER HA H 3.326 . . 786 76 76 SER HB2 H 3.555 . . 787 76 76 SER HB3 H 3.555 . . 788 76 76 SER C C 176.93 . . 789 76 76 SER CA C 62.377 . . 790 76 76 SER CB C 62.573 . . 791 76 76 SER N N 117.79 . . 792 77 77 VAL H H 7.844 . . 793 77 77 VAL HA H 3.579 . . 794 77 77 VAL HB H 1.951 . . 795 77 77 VAL HG1 H 0.83 . . 796 77 77 VAL HG2 H 0.933 . . 797 77 77 VAL C C 178.969 . . 798 77 77 VAL CA C 66.096 . . 799 77 77 VAL CB C 31.977 . . 800 77 77 VAL CG1 C 21.004 . . 801 77 77 VAL CG2 C 22.525 . . 802 77 77 VAL N N 123.033 . . 803 78 78 PHE H H 7.439 . . 804 78 78 PHE HA H 4.348 . . 805 78 78 PHE HB2 H 3.083 . . 806 78 78 PHE HB3 H 3.204 . . 807 78 78 PHE C C 177.726 . . 808 78 78 PHE CA C 59.329 . . 809 78 78 PHE CB C 38.544 . . 810 78 78 PHE N N 121.473 . . 811 79 79 LEU H H 8.298 . . 812 79 79 LEU HA H 3.23 . . 813 79 79 LEU HB2 H 0.924 . . 814 79 79 LEU HB3 H 1.383 . . 815 79 79 LEU HG H 1.012 . . 816 79 79 LEU HD1 H 0.326 . . 817 79 79 LEU HD2 H 0.342 . . 818 79 79 LEU C C 178.837 . . 819 79 79 LEU CA C 57.73 . . 820 79 79 LEU CB C 40.452 . . 821 79 79 LEU CG C 26.21 . . 822 79 79 LEU CD1 C 22.211 . . 823 79 79 LEU CD2 C 26.146 . . 824 79 79 LEU N N 118.574 . . 825 80 80 SER H H 7.728 . . 826 80 80 SER HA H 3.978 . . 827 80 80 SER HB2 H 3.685 . . 828 80 80 SER HB3 H 3.685 . . 829 80 80 SER C C 175.796 . . 830 80 80 SER CA C 62.278 . . 831 80 80 SER CB C 63.148 . . 832 80 80 SER N N 112.827 . . 833 81 81 SER H H 7.703 . . 834 81 81 SER HA H 4.151 . . 835 81 81 SER HB2 H 3.965 . . 836 81 81 SER HB3 H 3.965 . . 837 81 81 SER C C 176.761 . . 838 81 81 SER CA C 61.673 . . 839 81 81 SER CB C 62.441 . . 840 81 81 SER N N 117.584 . . 841 82 82 ILE H H 7.49 . . 842 82 82 ILE HA H 3.648 . . 843 82 82 ILE HB H 1.508 . . 844 82 82 ILE HG12 H 0.342 . . 845 82 82 ILE HG13 H 0.662 . . 846 82 82 ILE HG2 H 0.379 . . 847 82 82 ILE HD1 H -0.252 . . 848 82 82 ILE C C 178.743 . . 849 82 82 ILE CA C 64.149 . . 850 82 82 ILE CB C 36.725 . . 851 82 82 ILE CG1 C 26.882 . . 852 82 82 ILE CG2 C 17.798 . . 853 82 82 ILE CD1 C 12.359 . . 854 82 82 ILE N N 122.194 . . 855 83 83 ALA H H 8.19 . . 856 83 83 ALA HA H 3.814 . . 857 83 83 ALA HB H 1.433 . . 858 83 83 ALA C C 179.019 . . 859 83 83 ALA CA C 55.527 . . 860 83 83 ALA CB C 17.649 . . 861 83 83 ALA N N 123.288 . . 862 84 84 MET H H 8.06 . . 863 84 84 MET HA H 4.66 . . 864 84 84 MET HB2 H 2.73 . . 865 84 84 MET HB3 H 2.73 . . 866 84 84 MET HG2 H 3.126 . . 867 84 84 MET HG3 H 3.126 . . 868 84 84 MET C C 174.776 . . 869 84 84 MET CA C 58.603 . . 870 84 84 MET CB C 37.147 . . 871 84 84 MET CG C 36.911 . . 872 84 84 MET N N 114.549 . . 873 85 85 MET H H 8.097 . . 874 85 85 MET HA H 4.079 . . 875 85 85 MET HB2 H 2.117 . . 876 85 85 MET HB3 H 2.117 . . 877 85 85 MET HG2 H 2.447 . . 878 85 85 MET HG3 H 2.63 . . 879 85 85 MET C C 178.153 . . 880 85 85 MET CA C 58.444 . . 881 85 85 MET CB C 32.523 . . 882 85 85 MET CG C 31.895 . . 883 85 85 MET N N 114.638 . . 884 86 86 SER H H 8.119 . . 885 86 86 SER HA H 4.184 . . 886 86 86 SER HB2 H 3.836 . . 887 86 86 SER HB3 H 3.836 . . 888 86 86 SER C C 176.656 . . 889 86 86 SER CA C 60.867 . . 890 86 86 SER CB C 63.25 . . 891 86 86 SER N N 114.719 . . 892 87 87 ASN H H 8.328 . . 893 87 87 ASN HA H 4.578 . . 894 87 87 ASN HB2 H 2.739 . . 895 87 87 ASN HB3 H 2.942 . . 896 87 87 ASN HD21 H 6.803 . . 897 87 87 ASN HD22 H 7.197 . . 898 87 87 ASN C C 176.062 . . 899 87 87 ASN CA C 56.176 . . 900 87 87 ASN CB C 38.748 . . 901 87 87 ASN N N 119.754 . . 902 87 87 ASN ND2 N 113.967 . . 903 88 88 GLU H H 7.747 . . 904 88 88 GLU HA H 3.739 . . 905 88 88 GLU HB2 H 1.678 . . 906 88 88 GLU HB3 H 1.796 . . 907 88 88 GLU HG2 H 1.915 . . 908 88 88 GLU HG3 H 2.075 . . 909 88 88 GLU C C 177.87 . . 910 88 88 GLU CA C 58.932 . . 911 88 88 GLU CB C 29.281 . . 912 88 88 GLU CG C 36.114 . . 913 88 88 GLU N N 117.928 . . 914 89 89 PHE H H 7.465 . . 915 89 89 PHE HA H 4.169 . . 916 89 89 PHE HB2 H 2.913 . . 917 89 89 PHE HB3 H 2.913 . . 918 89 89 PHE C C 176.404 . . 919 89 89 PHE CA C 59.056 . . 920 89 89 PHE CB C 38.842 . . 921 89 89 PHE N N 116.133 . . 922 90 90 PHE H H 7.537 . . 923 90 90 PHE HA H 4.055 . . 924 90 90 PHE HB2 H 2.787 . . 925 90 90 PHE HB3 H 2.787 . . 926 90 90 PHE C C 176.42 . . 927 90 90 PHE CA C 59.77 . . 928 90 90 PHE CB C 39.313 . . 929 90 90 PHE N N 119.13 . . 930 91 91 GLU H H 7.938 . . 931 91 91 GLU HA H 3.74 . . 932 91 91 GLU HB2 H 1.655 . . 933 91 91 GLU HB3 H 1.655 . . 934 91 91 GLU HG2 H 1.679 . . 935 91 91 GLU HG3 H 2.031 . . 936 91 91 GLU C C 176.491 . . 937 91 91 GLU CA C 57.231 . . 938 91 91 GLU CB C 30.048 . . 939 91 91 GLU CG C 36.24 . . 940 91 91 GLU N N 118.971 . . 941 92 92 GLY H H 7.201 . . 942 92 92 GLY HA2 H 3.555 . . 943 92 92 GLY HA3 H 3.555 . . 944 92 92 GLY C C 173.288 . . 945 92 92 GLY CA C 45.064 . . 946 92 92 GLY N N 105.912 . . 947 93 93 PHE H H 7.844 . . 948 93 93 PHE C C 174.128 . . 949 93 93 PHE CA C 56.209 . . 950 93 93 PHE CB C 38.77 . . 951 93 93 PHE N N 118.877 . . 952 94 94 PRO HA H 4.206 . . 953 94 94 PRO HB2 H 1.742 . . 954 94 94 PRO HB3 H 2.062 . . 955 94 94 PRO HG2 H 1.777 . . 956 94 94 PRO HG3 H 1.777 . . 957 94 94 PRO HD2 H 3.373 . . 958 94 94 PRO HD3 H 3.479 . . 959 94 94 PRO C C 176.669 . . 960 94 94 PRO CA C 63.701 . . 961 94 94 PRO CB C 31.836 . . 962 94 94 PRO CG C 27.227 . . 963 94 94 PRO CD C 50.522 . . 964 95 95 ASP H H 8.144 . . 965 95 95 ASP HA H 4.407 . . 966 95 95 ASP HB2 H 2.52 . . 967 95 95 ASP HB3 H 2.52 . . 968 95 95 ASP C C 176.139 . . 969 95 95 ASP CA C 54.481 . . 970 95 95 ASP CB C 41.021 . . 971 95 95 ASP N N 118.031 . . 972 96 96 LYS H H 7.98 . . 973 96 96 LYS HA H 4.137 . . 974 96 96 LYS HB2 H 1.677 . . 975 96 96 LYS HB3 H 1.677 . . 976 96 96 LYS HG2 H 1.247 . . 977 96 96 LYS HG3 H 1.247 . . 978 96 96 LYS HD2 H 1.517 . . 979 96 96 LYS HD3 H 1.517 . . 980 96 96 LYS HE2 H 2.775 . . 981 96 96 LYS HE3 H 2.775 . . 982 96 96 LYS C C 176.212 . . 983 96 96 LYS CA C 56.179 . . 984 96 96 LYS CB C 32.783 . . 985 96 96 LYS CG C 24.654 . . 986 96 96 LYS CD C 28.951 . . 987 96 96 LYS CE C 42.163 . . 988 96 96 LYS N N 119.472 . . 989 97 97 GLN H H 8.007 . . 990 97 97 GLN HA H 4.421 . . 991 97 97 GLN HB2 H 1.768 . . 992 97 97 GLN HB3 H 1.922 . . 993 97 97 GLN HG2 H 2.208 . . 994 97 97 GLN HG3 H 2.208 . . 995 97 97 GLN HE21 H 6.698 . . 996 97 97 GLN HE22 H 7.422 . . 997 97 97 GLN C C 173.7 . . 998 97 97 GLN CA C 53.803 . . 999 97 97 GLN CB C 28.732 . . 1000 97 97 GLN CG C 33.391 . . 1001 97 97 GLN N N 120.185 . . 1002 97 97 GLN NE2 N 111.715 . . 1003 98 98 PRO HA H 4.243 . . 1004 98 98 PRO HB2 H 1.715 . . 1005 98 98 PRO HB3 H 2.107 . . 1006 98 98 PRO HG2 H 1.85 . . 1007 98 98 PRO HG3 H 1.85 . . 1008 98 98 PRO HD2 H 3.494 . . 1009 98 98 PRO HD3 H 3.606 . . 1010 98 98 PRO C C 176.605 . . 1011 98 98 PRO CA C 63.014 . . 1012 98 98 PRO CB C 31.937 . . 1013 98 98 PRO CG C 27.336 . . 1014 98 98 PRO CD C 50.529 . . 1015 99 99 ARG H H 8.254 . . 1016 99 99 ARG HA H 4.145 . . 1017 99 99 ARG HB2 H 1.593 . . 1018 99 99 ARG HB3 H 1.665 . . 1019 99 99 ARG HG2 H 1.482 . . 1020 99 99 ARG HG3 H 1.482 . . 1021 99 99 ARG HD2 H 3.019 . . 1022 99 99 ARG HD3 H 3.019 . . 1023 99 99 ARG C C 176.053 . . 1024 99 99 ARG CA C 55.972 . . 1025 99 99 ARG CB C 30.894 . . 1026 99 99 ARG CG C 27.093 . . 1027 99 99 ARG CD C 43.237 . . 1028 99 99 ARG N N 120.677 . . 1029 100 100 LYS H H 8.23 . . 1030 100 100 LYS HA H 4.144 . . 1031 100 100 LYS HB2 H 1.629 . . 1032 100 100 LYS HB3 H 1.629 . . 1033 100 100 LYS HG2 H 1.265 . . 1034 100 100 LYS HG3 H 1.265 . . 1035 100 100 LYS HD2 H 1.523 . . 1036 100 100 LYS HD3 H 1.523 . . 1037 100 100 LYS HE2 H 2.83 . . 1038 100 100 LYS HE3 H 2.83 . . 1039 100 100 LYS C C 175.376 . . 1040 100 100 LYS CA C 56.396 . . 1041 100 100 LYS CB C 33.289 . . 1042 100 100 LYS CG C 24.542 . . 1043 100 100 LYS CD C 29.048 . . 1044 100 100 LYS CE C 42.163 . . 1045 100 100 LYS N N 122.775 . . 1046 101 101 LYS H H 7.856 . . 1047 101 101 LYS HA H 3.983 . . 1048 101 101 LYS HB2 H 1.645 . . 1049 101 101 LYS HB3 H 1.645 . . 1050 101 101 LYS HG2 H 1.239 . . 1051 101 101 LYS HG3 H 1.239 . . 1052 101 101 LYS HD2 H 1.528 . . 1053 101 101 LYS HD3 H 1.528 . . 1054 101 101 LYS HE2 H 2.837 . . 1055 101 101 LYS HE3 H 2.837 . . 1056 101 101 LYS C C 181.075 . . 1057 101 101 LYS CA C 57.8 . . 1058 101 101 LYS CB C 33.647 . . 1059 101 101 LYS N N 127.398 . . stop_ save_