data_26991 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Full atom 1H, 13C, and 15N Chemical Shift Assignments for Mouse CCL5 ; _BMRB_accession_number 26991 _BMRB_flat_file_name bmr26991.str _Entry_type original _Submission_date 2017-01-06 _Accession_date 2017-01-06 _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 Chen Siou-Pei . . 2 Chen Yi-Chen . . 3 Lee Yi-Zong . . 4 Sue Shih-Che . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 354 "13C chemical shifts" 288 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-13 original BMRB . stop_ _Original_release_date 2017-01-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The structure commonality between human and mouse CCL5 ; _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 Chen Siou-Pei . . 2 Sue Shih-Che . . 3 Lee Yi-Zong . . 4 Chen Yi-Chen . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _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 'Mouse CCL5 dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Mouse CCL5, subunit 1' $Chemokine_CCL5 'Mouse CCL5, subunit 2' $Chemokine_CCL5 stop_ _System_molecular_weight 8007 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Chemokine_CCL5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Chemokine_CCL5 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; MSPYGSDTTPCCFAYLSLAL PRAHVKEYFYTSSKCSNLAV VFVTRRNRQVCANPEKKWVQ EYINYLEMS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 PRO 4 TYR 5 GLY 6 SER 7 ASP 8 THR 9 THR 10 PRO 11 CYS 12 CYS 13 PHE 14 ALA 15 TYR 16 LEU 17 SER 18 LEU 19 ALA 20 LEU 21 PRO 22 ARG 23 ALA 24 HIS 25 VAL 26 LYS 27 GLU 28 TYR 29 PHE 30 TYR 31 THR 32 SER 33 SER 34 LYS 35 CYS 36 SER 37 ASN 38 LEU 39 ALA 40 VAL 41 VAL 42 PHE 43 VAL 44 THR 45 ARG 46 ARG 47 ASN 48 ARG 49 GLN 50 VAL 51 CYS 52 ALA 53 ASN 54 PRO 55 GLU 56 LYS 57 LYS 58 TRP 59 VAL 60 GLN 61 GLU 62 TYR 63 ILE 64 ASN 65 TYR 66 LEU 67 GLU 68 MET 69 SER 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 $Chemokine_CCL5 Mouse 10090 Eukaryota Metazoa Mus musculus 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 $Chemokine_CCL5 'recombinant technology' . Escherichia coli . pET43.1a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '25mM Sodium acetate, 150mM NaCl, pH3.2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Chemokine_CCL5 0.5 mM '[U-99% 13C; U-99% 15N]' 'Sodium acetate' 25 mM 'natural abundance' NaCl 150 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '25mM Sodium acetate, 150mM NaCl, pH3.2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Chemokine_CCL5 0.5 mM '[U-99% 13C; U-99% 15N]' 'Sodium acetate' 25 mM 'natural abundance' NaCl 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . Goddard . . stop_ loop_ _Task 'chemical shift assignment' collection stop_ _Details . save_ save_NMRpipe _Saveframe_category software _Name NMRpipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_850MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ save_600MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)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_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '25mM Sodium acetate, 150mM NaCl, pH3.2' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 3.2 . pH pressure 1 . Pa 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_ _Software_label $SPARKY $NMRpipe stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HCCH-COSY' '3D H(CCO)NH' '3D C(CO)NH' '3D HBHA(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Mouse CCL5, subunit 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 1 1 MET HA H 4.198 0.002 1 2 1 1 MET HB2 H 2.178 0.002 2 3 1 1 MET HG2 H 2.622 0.003 2 4 1 1 MET C C 172.2 0 1 5 1 1 MET CA C 54.994 0.073 1 6 1 1 MET CB C 32.736 0.121 1 7 1 1 MET CG C 30.779 0.019 1 8 2 2 SER H H 8.817 0.002 1 9 2 2 SER HA H 4.846 0.001 1 10 2 2 SER HB2 H 3.888 0.005 2 11 2 2 SER CA C 56.397 0.037 1 12 2 2 SER CB C 63.447 0.105 1 13 2 2 SER N N 120.607 0.014 1 14 3 3 PRO HA H 4.411 0.003 1 15 3 3 PRO HB2 H 2.195 0.003 1 16 3 3 PRO HB3 H 1.68 0.004 1 17 3 3 PRO HG2 H 1.952 0.005 1 18 3 3 PRO HG3 H 1.777 0.005 1 19 3 3 PRO HD2 H 3.812 0.004 1 20 3 3 PRO HD3 H 3.692 0.003 1 21 3 3 PRO C C 176.703 0 1 22 3 3 PRO CA C 63.528 0.064 1 23 3 3 PRO CB C 31.845 0.076 1 24 3 3 PRO CG C 27.009 0.095 1 25 3 3 PRO CD C 50.895 0.069 1 26 4 4 TYR H H 7.995 0.003 1 27 4 4 TYR HA H 4.615 0.002 1 28 4 4 TYR HB2 H 3.179 0.003 1 29 4 4 TYR HB3 H 2.916 0.003 1 30 4 4 TYR HD2 H 6.959 0.008 1 31 4 4 TYR HE1 H 6.753 0 1 32 4 4 TYR HE2 H 6.756 0 1 33 4 4 TYR C C 176.818 0 1 34 4 4 TYR CA C 57.696 0.064 1 35 4 4 TYR CB C 38.498 0.065 1 36 4 4 TYR CD1 C 132.918 0.057 1 37 4 4 TYR CD2 C 132.975 0 1 38 4 4 TYR CE1 C 117.554 0 3 39 4 4 TYR CE2 C 117.554 0 3 40 4 4 TYR N N 118.866 0.007 1 41 5 5 GLY H H 8.224 0.002 1 42 5 5 GLY HA2 H 3.986 0.002 2 43 5 5 GLY C C 174.076 0 1 44 5 5 GLY CA C 46.004 0.115 1 45 5 5 GLY N N 109.657 0.022 1 46 6 6 SER H H 8.164 0.002 1 47 6 6 SER HA H 4.552 0.008 1 48 6 6 SER HB2 H 4.176 0.01 1 49 6 6 SER HB3 H 3.814 0.003 1 50 6 6 SER C C 173.641 0 1 51 6 6 SER CA C 57.951 0.022 1 52 6 6 SER CB C 63.51 0.06 1 53 6 6 SER N N 114.076 0.023 1 54 7 7 ASP H H 8.008 0.003 1 55 7 7 ASP HA H 5.433 0.003 1 56 7 7 ASP HB2 H 3.114 0.005 1 57 7 7 ASP HB3 H 3.017 0.005 1 58 7 7 ASP C C 176.647 0 1 59 7 7 ASP CA C 53.009 0.066 1 60 7 7 ASP CB C 39.96 0.06 1 61 7 7 ASP N N 119.926 0.043 1 62 8 8 THR H H 7.808 0.006 1 63 8 8 THR HA H 4.264 0.009 1 64 8 8 THR HB H 4.144 0.005 1 65 8 8 THR HG2 H 1.171 0.005 1 66 8 8 THR C C 174.254 0 1 67 8 8 THR CA C 61.724 0.063 1 68 8 8 THR CB C 70.914 0.075 1 69 8 8 THR CG2 C 24.733 0 1 70 8 8 THR N N 109.525 0.022 1 71 9 9 THR H H 9.358 0.003 1 72 9 9 THR HA H 4.93 0.002 1 73 9 9 THR HB H 4.125 0.003 1 74 9 9 THR HG2 H 1.388 0.001 1 75 9 9 THR CA C 59.593 0.076 1 76 9 9 THR CB C 72.695 0.045 1 77 9 9 THR N N 118.661 0.02 1 78 10 10 PRO HA H 4.707 0.005 1 79 10 10 PRO HB2 H 2.338 0.01 1 80 10 10 PRO HB3 H 1.858 0.01 1 81 10 10 PRO C C 176.5 0 1 82 10 10 PRO CA C 62.543 0.043 1 83 10 10 PRO CB C 32.027 0.068 1 84 10 10 PRO CG C 27.633 0 1 85 11 11 CYS H H 9.055 0.003 1 86 11 11 CYS HA H 5.393 0.003 1 87 11 11 CYS HB2 H 3.134 0.005 1 88 11 11 CYS HB3 H 2.49 0.009 1 89 11 11 CYS C C 173.907 0 1 90 11 11 CYS CA C 51.122 0.043 1 91 11 11 CYS CB C 41.014 0.079 1 92 11 11 CYS N N 119.715 0.032 1 93 12 12 CYS H H 9.033 0.001 1 94 12 12 CYS HA H 4.928 0.004 1 95 12 12 CYS HB2 H 2.755 0.008 1 96 12 12 CYS HB3 H 2.408 0.006 1 97 12 12 CYS C C 174.934 0 1 98 12 12 CYS CA C 55.014 0.035 1 99 12 12 CYS CB C 44.404 0.05 1 100 12 12 CYS N N 117.647 0.027 1 101 13 13 PHE H H 9.216 0.002 1 102 13 13 PHE HA H 4.395 0.003 1 103 13 13 PHE HB2 H 3.405 0.003 1 104 13 13 PHE HB3 H 2.552 0.003 1 105 13 13 PHE HD2 H 6.892 0.003 3 106 13 13 PHE HE1 H 7.027 0.002 3 107 13 13 PHE C C 173.172 0 1 108 13 13 PHE CA C 57.897 0.044 1 109 13 13 PHE CB C 40.231 0.066 1 110 13 13 PHE CD1 C 128.724 0.087 3 111 13 13 PHE CD2 C 128.724 0.087 3 112 13 13 PHE CE1 C 130.51 0.013 3 113 13 13 PHE CE2 C 130.51 0.013 3 114 13 13 PHE N N 120.78 0.032 1 115 14 14 ALA H H 7.595 0.001 1 116 14 14 ALA HA H 4.077 0.008 1 117 14 14 ALA HB H 1.326 0.014 1 118 14 14 ALA C C 174.234 0 1 119 14 14 ALA CA C 51.177 0.062 1 120 14 14 ALA CB C 21.541 0.062 1 121 14 14 ALA N N 122.575 0.012 1 122 15 15 TYR H H 8.143 0.005 1 123 15 15 TYR HA H 4.83 0.005 1 124 15 15 TYR HB2 H 3.104 0.006 1 125 15 15 TYR HB3 H 2.74 0.005 1 126 15 15 TYR HD2 H 6.828 0.003 3 127 15 15 TYR HE1 H 6.72 0.002 3 128 15 15 TYR C C 176.39 0 1 129 15 15 TYR CA C 55.13 0.049 1 130 15 15 TYR CB C 41.998 0.047 1 131 15 15 TYR CD1 C 133.296 0.042 3 132 15 15 TYR CD2 C 133.255 0 3 133 15 15 TYR CE1 C 117.33 0 3 134 15 15 TYR N N 113.75 0.024 1 135 16 16 LEU H H 8.938 0.003 1 136 16 16 LEU HA H 4.478 0.004 1 137 16 16 LEU HB2 H 2.044 0.007 1 138 16 16 LEU HB3 H 1.856 0.004 1 139 16 16 LEU HG H 1.856 0.001 1 140 16 16 LEU HD1 H 1.135 0.006 2 141 16 16 LEU HD2 H 1.107 0 2 142 16 16 LEU C C 177.913 0 1 143 16 16 LEU CA C 55.846 0.05 1 144 16 16 LEU CB C 43.145 0.063 1 145 16 16 LEU CG C 26.684 0 1 146 16 16 LEU CD1 C 24.737 0 2 147 16 16 LEU CD2 C 24.737 0 2 148 16 16 LEU N N 124.702 0.025 1 149 17 17 SER H H 8.844 0.003 1 150 17 17 SER HA H 4.592 0.003 1 151 17 17 SER HB2 H 4.014 0.012 2 152 17 17 SER C C 174.463 0 1 153 17 17 SER CA C 60.495 0.052 1 154 17 17 SER CB C 63.834 0.048 1 155 17 17 SER N N 121.192 0.017 1 156 18 18 LEU H H 7.512 0.001 1 157 18 18 LEU HA H 4.341 0.004 1 158 18 18 LEU HB2 H 1.381 0 1 159 18 18 LEU HB3 H 1.456 0.013 1 160 18 18 LEU HG H 1.384 0 1 161 18 18 LEU HD1 H 0.836 0.003 2 162 18 18 LEU C C 174.94 0 1 163 18 18 LEU CA C 53.54 0.07 1 164 18 18 LEU CB C 43.591 0.082 1 165 18 18 LEU CG C 26.763 0 1 166 18 18 LEU CD1 C 24.864 0 1 167 18 18 LEU CD2 C 23.705 0 1 168 18 18 LEU N N 122.839 0.009 1 169 19 19 ALA H H 7.454 0.001 1 170 19 19 ALA HA H 1.647 0.004 1 171 19 19 ALA HB H 0.151 0.002 1 172 19 19 ALA C C 177.576 0 1 173 19 19 ALA CA C 52.37 0.036 1 174 19 19 ALA CB C 17.62 0.122 1 175 19 19 ALA N N 122.826 0.033 1 176 20 20 LEU H H 5.614 0.002 1 177 20 20 LEU HA H 4.502 0 1 178 20 20 LEU HB2 H 1.68 0.002 1 179 20 20 LEU HB3 H 1.344 0 1 180 20 20 LEU HG H 1.538 0 1 181 20 20 LEU HD1 H 0.88 0 2 182 20 20 LEU CA C 53.061 0 1 183 20 20 LEU CB C 40.935 0.072 1 184 20 20 LEU N N 122.26 0.027 1 185 21 21 PRO HA H 4.197 0.004 1 186 21 21 PRO HB2 H 2.11 0.004 1 187 21 21 PRO HB3 H 1.038 0.007 1 188 21 21 PRO HG2 H 1.789 0 1 189 21 21 PRO HG3 H 1.552 0 1 190 21 21 PRO C C 177.812 0 1 191 21 21 PRO CA C 63.185 0.027 1 192 21 21 PRO CB C 31.185 0.088 1 193 21 21 PRO CG C 27.978 0 1 194 22 22 ARG H H 8.497 0.001 1 195 22 22 ARG HA H 3.201 0.004 1 196 22 22 ARG HB2 H 1.367 0.013 1 197 22 22 ARG HB3 H 1.206 0.01 1 198 22 22 ARG HG2 H 0.881 0.002 1 199 22 22 ARG HG3 H 0.261 0.005 1 200 22 22 ARG HD2 H 2.3 0 1 201 22 22 ARG HD3 H 2.182 0 1 202 22 22 ARG HE H 6.499 0 1 203 22 22 ARG C C 178.356 0 1 204 22 22 ARG CA C 59.824 0.063 1 205 22 22 ARG CB C 30.174 0.135 1 206 22 22 ARG CG C 26.001 0.077 1 207 22 22 ARG CD C 43.477 0 1 208 22 22 ARG N N 129.404 0.021 1 209 22 22 ARG NE N 84.1 0 1 210 23 23 ALA H H 8.488 0.001 1 211 23 23 ALA HA H 4.213 0.009 1 212 23 23 ALA HB H 1.379 0.002 1 213 23 23 ALA C C 178.76 0 1 214 23 23 ALA CA C 53.657 0.069 1 215 23 23 ALA CB C 18.436 0.056 1 216 23 23 ALA N N 117.412 0.046 1 217 24 24 HIS H H 7.949 0.002 1 218 24 24 HIS HA H 4.727 0.005 1 219 24 24 HIS HB2 H 3.854 0.006 1 220 24 24 HIS HB3 H 3.201 0.005 1 221 24 24 HIS HD2 H 6.959 0.003 1 222 24 24 HIS C C 174.286 0 1 223 24 24 HIS CA C 54.562 0.094 1 224 24 24 HIS CB C 29.232 0.089 1 225 24 24 HIS CD2 C 117.499 0 1 226 24 24 HIS N N 111.97 0.021 1 227 25 25 VAL H H 7.755 0.001 1 228 25 25 VAL HA H 4.067 0.002 1 229 25 25 VAL HB H 2.201 0.003 1 230 25 25 VAL HG1 H 1.034 0.004 2 231 25 25 VAL HG2 H 0.843 0.006 2 232 25 25 VAL C C 174.258 0 1 233 25 25 VAL CA C 63.727 0.083 1 234 25 25 VAL CB C 32.64 0.042 1 235 25 25 VAL CG1 C 23.792 0.098 1 236 25 25 VAL CG2 C 21.559 0.044 1 237 25 25 VAL N N 118.673 0.023 1 238 26 26 LYS H H 9.316 0.002 1 239 26 26 LYS HA H 4.715 0.002 1 240 26 26 LYS HB2 H 1.768 0.004 1 241 26 26 LYS HB3 H 1.677 0.003 1 242 26 26 LYS HG2 H 1.343 0.002 2 243 26 26 LYS HD2 H 1.664 0.001 1 244 26 26 LYS HD3 H 1.761 0 1 245 26 26 LYS HE2 H 2.944 0.001 1 246 26 26 LYS HE3 H 3.137 0 1 247 26 26 LYS C C 175.724 0 1 248 26 26 LYS CA C 56.516 0.044 1 249 26 26 LYS CB C 35.658 0.021 1 250 26 26 LYS CG C 24.36 0.065 1 251 26 26 LYS CD C 30.04 0 1 252 26 26 LYS N N 123.631 0.021 1 253 27 27 GLU H H 8.06 0.001 1 254 27 27 GLU HA H 4.978 0.005 1 255 27 27 GLU HB2 H 2.196 0.003 2 256 27 27 GLU HG2 H 2.401 0.004 2 257 27 27 GLU C C 173.129 0 1 258 27 27 GLU CA C 54.936 0.044 1 259 27 27 GLU CB C 32.055 0.01 1 260 27 27 GLU CG C 32.747 0.021 1 261 27 27 GLU N N 115.698 0.047 1 262 28 28 TYR H H 8.633 0.001 1 263 28 28 TYR HA H 6.09 0.002 1 264 28 28 TYR HB2 H 2.797 0.004 1 265 28 28 TYR HB3 H 2.485 0.008 1 266 28 28 TYR HD2 H 6.641 0.005 3 267 28 28 TYR HE1 H 6.686 0.004 1 268 28 28 TYR HE2 H 6.689 0 1 269 28 28 TYR C C 173.265 0 1 270 28 28 TYR CA C 55.82 0.034 1 271 28 28 TYR CB C 43.108 0.075 1 272 28 28 TYR CD1 C 132.609 0 1 273 28 28 TYR CD2 C 132.658 0 1 274 28 28 TYR CE1 C 118.335 0.038 3 275 28 28 TYR CE2 C 118.335 0.038 3 276 28 28 TYR N N 119.02 0.011 1 277 29 29 PHE H H 8.522 0.002 1 278 29 29 PHE HA H 4.37 0.004 1 279 29 29 PHE HB2 H 3.159 0 1 280 29 29 PHE HB3 H 3.054 0 1 281 29 29 PHE HD2 H 7.216 0.003 3 282 29 29 PHE C C 173.319 0 1 283 29 29 PHE CA C 56.752 0.014 1 284 29 29 PHE CB C 40.28 0.022 1 285 29 29 PHE CD1 C 131.608 0 3 286 29 29 PHE CD2 C 131.608 0 3 287 29 29 PHE N N 114.862 0.028 1 288 30 30 TYR H H 9.01 0.001 1 289 30 30 TYR HA H 5.152 0.002 1 290 30 30 TYR HB2 H 3.146 0.001 1 291 30 30 TYR HB3 H 2.907 0.005 1 292 30 30 TYR HD2 H 7.229 0.003 3 293 30 30 TYR HE1 H 6.746 0.003 3 294 30 30 TYR C C 177.72 0 1 295 30 30 TYR CA C 58.134 0.025 1 296 30 30 TYR CB C 39.546 0.115 1 297 30 30 TYR CD1 C 133.34 0.075 1 298 30 30 TYR CD2 C 133.415 0 1 299 30 30 TYR CE1 C 117.894 0.073 3 300 30 30 TYR N N 119.693 0.016 1 301 31 31 THR H H 8.265 0.002 1 302 31 31 THR HA H 4.595 0.003 1 303 31 31 THR HB H 4.881 0.007 1 304 31 31 THR HG2 H 1.158 0.001 1 305 31 31 THR C C 174.764 0 1 306 31 31 THR CA C 61.756 0.07 1 307 31 31 THR CB C 71.053 0.043 1 308 31 31 THR CG2 C 23.888 0 1 309 31 31 THR N N 111.181 0.032 1 310 32 32 SER H H 9.73 0.002 1 311 32 32 SER HA H 4.272 0.004 1 312 32 32 SER HB2 H 4.169 0.008 1 313 32 32 SER HB3 H 3.715 0.003 1 314 32 32 SER C C 177.992 0 1 315 32 32 SER CA C 58.177 0.027 1 316 32 32 SER CB C 64.069 0.117 1 317 32 32 SER N N 114.651 0.041 1 318 33 33 SER H H 9.02 0.001 1 319 33 33 SER HA H 4.29 0 1 320 33 33 SER HB2 H 3.961 0.013 2 321 33 33 SER C C 174.732 0 1 322 33 33 SER CA C 60.473 0.065 1 323 33 33 SER CB C 62.598 0.035 1 324 33 33 SER N N 126.629 0.03 1 325 34 34 LYS H H 8.07 0.001 1 326 34 34 LYS HA H 3.751 0.003 1 327 34 34 LYS HB2 H 0.577 0.005 1 328 34 34 LYS HB3 H 0.26 0.008 1 329 34 34 LYS HG2 H 1.019 0.005 2 330 34 34 LYS HD2 H 1.297 0.001 1 331 34 34 LYS HD3 H 1.204 0 1 332 34 34 LYS HE2 H 2.815 0 1 333 34 34 LYS HE3 H 2.857 0.001 1 334 34 34 LYS C C 178.061 0 1 335 34 34 LYS CA C 57.26 0.081 1 336 34 34 LYS CB C 30.592 0.083 1 337 34 34 LYS CG C 25.56 0 1 338 34 34 LYS N N 119.565 0.032 1 339 35 35 CYS H H 7.444 0.001 1 340 35 35 CYS HA H 4.601 0.003 1 341 35 35 CYS HB2 H 3.719 0.004 1 342 35 35 CYS HB3 H 2.906 0.005 1 343 35 35 CYS C C 175.252 0 1 344 35 35 CYS CA C 55.287 0.049 1 345 35 35 CYS CB C 38.666 0.092 1 346 35 35 CYS N N 116.277 0.027 1 347 36 36 SER H H 8.716 0.001 1 348 36 36 SER HA H 4.057 0 1 349 36 36 SER C C 174.253 0 1 350 36 36 SER CA C 60.932 0.065 1 351 36 36 SER CB C 63.215 0.037 1 352 36 36 SER N N 116.814 0.016 1 353 37 37 ASN H H 7.971 0.002 1 354 37 37 ASN HA H 4.979 0.005 1 355 37 37 ASN HB2 H 2.61 0.001 1 356 37 37 ASN HB3 H 2.534 0.003 1 357 37 37 ASN HD21 H 7.209 0.001 1 358 37 37 ASN HD22 H 6.92 0 1 359 37 37 ASN C C 174.632 0 1 360 37 37 ASN CA C 51.641 0.05 1 361 37 37 ASN CB C 40.198 0.021 1 362 37 37 ASN N N 117.554 0.026 1 363 37 37 ASN ND2 N 111.748 0.003 1 364 38 38 LEU H H 8.717 0.001 1 365 38 38 LEU HA H 4.285 0.005 1 366 38 38 LEU HB2 H 1.614 0.003 1 367 38 38 LEU HB3 H 1.551 0 1 368 38 38 LEU HG H 1.51 0 1 369 38 38 LEU HD1 H 0.96 0.001 2 370 38 38 LEU HD2 H 0.862 0 2 371 38 38 LEU C C 175.752 0 1 372 38 38 LEU CA C 55.461 0.002 1 373 38 38 LEU CB C 41.949 0.025 1 374 38 38 LEU CG C 27.39 0 1 375 38 38 LEU CD1 C 24.485 0 2 376 38 38 LEU CD2 C 24.485 0 2 377 38 38 LEU N N 125.464 0.037 1 378 39 39 ALA H H 7.918 0.001 1 379 39 39 ALA HA H 4.795 0.001 1 380 39 39 ALA HB H 1.518 0.002 1 381 39 39 ALA C C 174.824 0 1 382 39 39 ALA CA C 51.728 0.05 1 383 39 39 ALA CB C 24.669 0.059 1 384 39 39 ALA N N 125.738 0.015 1 385 40 40 VAL H H 8.192 0.001 1 386 40 40 VAL HA H 4.066 0.001 1 387 40 40 VAL HB H 1.07 0.002 1 388 40 40 VAL HG1 H 0.171 0.001 2 389 40 40 VAL HG2 H -0.204 0.002 2 390 40 40 VAL C C 172.208 0 1 391 40 40 VAL CA C 60.435 0.041 1 392 40 40 VAL CB C 34.355 0.067 1 393 40 40 VAL CG1 C 22.332 0.061 1 394 40 40 VAL CG2 C 20.459 0.077 1 395 40 40 VAL N N 119.534 0.037 1 396 41 41 VAL H H 8.715 0.002 1 397 41 41 VAL HA H 4.501 0.004 1 398 41 41 VAL HB H 0.065 0.006 1 399 41 41 VAL HG1 H 0.319 0.001 2 400 41 41 VAL C C 176.206 0 1 401 41 41 VAL CA C 59.497 0.088 1 402 41 41 VAL CB C 32.117 0.075 1 403 41 41 VAL CG1 C 22.853 0.122 2 404 41 41 VAL N N 125.817 0.05 1 405 42 42 PHE H H 9.031 0.001 1 406 42 42 PHE HA H 5.287 0.003 1 407 42 42 PHE HB2 H 3.044 0.004 1 408 42 42 PHE HB3 H 2.794 0.003 1 409 42 42 PHE HD2 H 7.188 0.005 3 410 42 42 PHE HE1 H 6.85 0.003 3 411 42 42 PHE C C 174.62 0 1 412 42 42 PHE CA C 56.554 0.057 1 413 42 42 PHE CB C 41.046 0.076 1 414 42 42 PHE CD1 C 131.402 0 1 415 42 42 PHE CD2 C 131.337 0 1 416 42 42 PHE CE1 C 131.062 0 1 417 42 42 PHE CE2 C 131.045 0 1 418 42 42 PHE N N 122.709 0.019 1 419 43 43 VAL H H 8.761 0.002 1 420 43 43 VAL HA H 5.24 0.004 1 421 43 43 VAL HB H 1.995 0.006 1 422 43 43 VAL HG1 H 1.179 0 2 423 43 43 VAL HG2 H 1.069 0.001 2 424 43 43 VAL C C 177.839 0 1 425 43 43 VAL CA C 60.688 0.049 1 426 43 43 VAL CB C 32.861 0.078 1 427 43 43 VAL CG1 C 21.273 0 2 428 43 43 VAL CG2 C 21.273 0 2 429 43 43 VAL N N 123.064 0.019 1 430 44 44 THR H H 9.321 0.002 1 431 44 44 THR HA H 5.511 0.003 1 432 44 44 THR HB H 5.165 0.004 1 433 44 44 THR HG2 H 1.308 0.001 1 434 44 44 THR C C 177.246 0 1 435 44 44 THR CA C 60.572 0.079 1 436 44 44 THR CB C 71.487 0.092 1 437 44 44 THR CG2 C 21.599 0.022 1 438 44 44 THR N N 118.308 0.036 1 439 45 45 ARG H H 8.517 0.002 1 440 45 45 ARG HA H 4.058 0.002 1 441 45 45 ARG HB2 H 2.008 0.004 2 442 45 45 ARG HG2 H 1.677 0 2 443 45 45 ARG HD2 H 3.256 0.006 2 444 45 45 ARG HE H 7.11 0 1 445 45 45 ARG C C 177.32 0 1 446 45 45 ARG CA C 59.129 0.091 1 447 45 45 ARG CB C 29.433 0.069 1 448 45 45 ARG CG C 28.883 0 1 449 45 45 ARG CD C 43.151 0.057 1 450 45 45 ARG N N 119.416 0.026 1 451 45 45 ARG NE N 84.3 0 1 452 46 46 ARG H H 7.622 0.003 1 453 46 46 ARG HA H 4.475 0.003 1 454 46 46 ARG HB2 H 2.158 0.001 1 455 46 46 ARG HB3 H 1.714 0.005 1 456 46 46 ARG HD2 H 3.214 0.002 2 457 46 46 ARG HE H 7.192 0 1 458 46 46 ARG C C 174.88 0 1 459 46 46 ARG CA C 55.753 0.024 1 460 46 46 ARG CB C 29.248 0.058 1 461 46 46 ARG CG C 27.691 0 1 462 46 46 ARG CD C 43.24 0.048 1 463 46 46 ARG N N 116.977 0.015 1 464 46 46 ARG NE N 85.4 0 1 465 47 47 ASN H H 8.333 0.001 1 466 47 47 ASN HA H 4.296 0.003 1 467 47 47 ASN HB2 H 3.079 0.003 1 468 47 47 ASN HB3 H 2.935 0.007 1 469 47 47 ASN HD21 H 7.537 0 1 470 47 47 ASN HD22 H 6.967 0 1 471 47 47 ASN C C 174.671 0 1 472 47 47 ASN CA C 54.725 0.081 1 473 47 47 ASN CB C 36.682 0.006 1 474 47 47 ASN N N 114.801 0.027 1 475 47 47 ASN ND2 N 113.615 0.008 1 476 48 48 ARG H H 7.482 0.002 1 477 48 48 ARG HA H 4.441 0.001 1 478 48 48 ARG HB2 H 1.806 0.008 2 479 48 48 ARG HG2 H 1.492 0.013 2 480 48 48 ARG HD2 H 3.179 0.002 2 481 48 48 ARG HE H 7.434 0 1 482 48 48 ARG C C 175.146 0 1 483 48 48 ARG CA C 55.801 0.005 1 484 48 48 ARG CB C 31.235 0.081 1 485 48 48 ARG CG C 27.755 0 1 486 48 48 ARG CD C 43.575 0.05 1 487 48 48 ARG N N 118.253 0.032 1 488 48 48 ARG NE N 85.2 0 1 489 49 49 GLN H H 8.692 0.003 1 490 49 49 GLN HA H 4.932 0.003 1 491 49 49 GLN HB2 H 2.263 0.006 1 492 49 49 GLN HB3 H 1.823 0.005 1 493 49 49 GLN HG2 H 2.665 0.003 2 494 49 49 GLN HE21 H 7.484 0 1 495 49 49 GLN HE22 H 6.844 0 1 496 49 49 GLN C C 174.777 0 1 497 49 49 GLN CA C 55.141 0.123 1 498 49 49 GLN CB C 29.805 0.1 1 499 49 49 GLN CG C 34.161 0.032 1 500 49 49 GLN N N 122.683 0.022 1 501 49 49 GLN NE2 N 109.336 0.001 1 502 50 50 VAL H H 9.128 0.002 1 503 50 50 VAL HA H 4.634 0.005 1 504 50 50 VAL HB H 2.239 0.004 1 505 50 50 VAL HG1 H 1.159 0.001 2 506 50 50 VAL HG2 H 1.059 0 2 507 50 50 VAL C C 174.882 0 1 508 50 50 VAL CA C 60.909 0.094 1 509 50 50 VAL CB C 34.802 0.088 1 510 50 50 VAL CG1 C 22.462 0 1 511 50 50 VAL CG2 C 21.015 0 1 512 50 50 VAL N N 121.96 0.022 1 513 51 51 CYS H H 8.91 0.003 1 514 51 51 CYS HA H 4.803 0.022 1 515 51 51 CYS HB2 H 3.704 0.009 1 516 51 51 CYS HB3 H 2.707 0.005 1 517 51 51 CYS C C 174.44 0 1 518 51 51 CYS CA C 58.401 0.011 1 519 51 51 CYS CB C 47.893 0.069 1 520 51 51 CYS N N 124.363 0.013 1 521 52 52 ALA H H 9.865 0.002 1 522 52 52 ALA HA H 4.901 0.001 1 523 52 52 ALA HB H 1.196 0.002 1 524 52 52 ALA C C 174.185 0 1 525 52 52 ALA CA C 50.991 0.078 1 526 52 52 ALA CB C 23.659 0.094 1 527 52 52 ALA N N 124.909 0.05 1 528 53 53 ASN H H 8.563 0.001 1 529 53 53 ASN HA H 4.108 0 1 530 53 53 ASN HB2 H 2.599 0 1 531 53 53 ASN HB3 H 1.484 0 1 532 53 53 ASN HD21 H 7.229 0.016 1 533 53 53 ASN HD22 H 7.171 0 1 534 53 53 ASN CA C 49.806 0 1 535 53 53 ASN CB C 38.859 0.082 1 536 53 53 ASN N N 120.635 0.032 1 537 53 53 ASN ND2 N 113.306 0.002 1 538 54 54 PRO HA H 3.94 0.002 1 539 54 54 PRO HB2 H 2.049 0.007 2 540 54 54 PRO HG2 H 1.917 0 2 541 54 54 PRO C C 175.87 0 1 542 54 54 PRO CA C 63.735 0.066 1 543 54 54 PRO CB C 31.779 0.088 1 544 54 54 PRO CG C 26.906 0 1 545 55 55 GLU H H 7.701 0.001 1 546 55 55 GLU HA H 4.055 0.003 1 547 55 55 GLU HB2 H 2.071 0.004 1 548 55 55 GLU HB3 H 1.698 0.005 1 549 55 55 GLU HG2 H 2.418 0.014 1 550 55 55 GLU HG3 H 2.343 0.012 1 551 55 55 GLU C C 177.042 0 1 552 55 55 GLU CA C 56.174 0.028 1 553 55 55 GLU CB C 28.408 0.066 1 554 55 55 GLU CG C 33.451 0 1 555 55 55 GLU N N 114.437 0.02 1 556 56 56 LYS H H 7.421 0.001 1 557 56 56 LYS HA H 4.292 0.001 1 558 56 56 LYS HB2 H 1.554 0.006 2 559 56 56 LYS HG2 H 1.641 0.004 1 560 56 56 LYS HG3 H 1.272 0.01 1 561 56 56 LYS HD2 H 1.802 0 1 562 56 56 LYS HD3 H 1.798 0 1 563 56 56 LYS HE2 H 3.192 0 1 564 56 56 LYS HE3 H 3.005 0 1 565 56 56 LYS C C 177.44 0 1 566 56 56 LYS CA C 54.123 0.007 1 567 56 56 LYS CB C 32.348 0.04 1 568 56 56 LYS CG C 24.91 0.093 1 569 56 56 LYS N N 118.172 0.012 1 570 57 57 LYS H H 8.706 0.001 1 571 57 57 LYS HA H 3.865 0.002 1 572 57 57 LYS HB2 H 1.961 0.003 2 573 57 57 LYS HG2 H 1.53 0.025 1 574 57 57 LYS HG3 H 1.481 0.024 1 575 57 57 LYS C C 179.465 0 1 576 57 57 LYS CA C 59.892 0.058 1 577 57 57 LYS CB C 31.695 0.105 1 578 57 57 LYS CG C 25.003 0 1 579 57 57 LYS CD C 29.03 0 1 580 57 57 LYS N N 125.142 0.049 1 581 58 58 TRP H H 8.288 0.001 1 582 58 58 TRP HA H 4.286 0.003 1 583 58 58 TRP HB2 H 3.118 0 1 584 58 58 TRP HB3 H 3.05 0 1 585 58 58 TRP HD1 H 7.642 0.004 1 586 58 58 TRP HE1 H 10.005 0.002 1 587 58 58 TRP C C 176.28 0 1 588 58 58 TRP CA C 59.424 0.04 1 589 58 58 TRP CB C 26.659 0.019 1 590 58 58 TRP CD1 C 128.312 0 1 591 58 58 TRP N N 116.45 0.031 1 592 58 58 TRP NE1 N 128.535 0 1 593 59 59 VAL H H 5.677 0.001 1 594 59 59 VAL HA H 2.725 0.003 1 595 59 59 VAL HB H 1.74 0.006 1 596 59 59 VAL HG1 H 0.358 0.001 2 597 59 59 VAL HG2 H -0.754 0.004 2 598 59 59 VAL C C 177.785 0 1 599 59 59 VAL CA C 65.768 0.067 1 600 59 59 VAL CB C 30.74 0.088 1 601 59 59 VAL CG1 C 21.215 0.037 1 602 59 59 VAL CG2 C 21.303 0.046 1 603 59 59 VAL N N 122.129 0.009 1 604 60 60 GLN H H 7.116 0.001 1 605 60 60 GLN HA H 3.79 0.002 1 606 60 60 GLN HB2 H 2.084 0.007 2 607 60 60 GLN HG2 H 2.426 0.001 1 608 60 60 GLN HG3 H 2.349 0.001 1 609 60 60 GLN HE21 H 7.494 0 1 610 60 60 GLN HE22 H 6.635 0 1 611 60 60 GLN C C 179.162 0 1 612 60 60 GLN CA C 58.456 0.042 1 613 60 60 GLN CB C 27.82 0.065 1 614 60 60 GLN CG C 33.244 0 1 615 60 60 GLN N N 117.074 0.02 1 616 60 60 GLN NE2 N 111.283 0.001 1 617 61 61 GLU H H 8.426 0.001 1 618 61 61 GLU HA H 4.151 0.005 1 619 61 61 GLU HB2 H 2.447 0.007 1 620 61 61 GLU HB3 H 2.293 0.001 1 621 61 61 GLU HG2 H 2.714 0 1 622 61 61 GLU HG3 H 2.543 0 1 623 61 61 GLU C C 179.457 0 1 624 61 61 GLU CA C 58.829 0.087 1 625 61 61 GLU CB C 27.884 0.034 1 626 61 61 GLU CG C 34.059 0 1 627 61 61 GLU N N 118.518 0.02 1 628 62 62 TYR H H 8.804 0.002 1 629 62 62 TYR HA H 4.372 0.006 1 630 62 62 TYR HB2 H 3.536 0.003 1 631 62 62 TYR HB3 H 2.713 0.005 1 632 62 62 TYR HD2 H 6.749 0.009 3 633 62 62 TYR HE1 H 6.691 0.003 3 634 62 62 TYR C C 178.285 0 1 635 62 62 TYR CA C 60.388 0.042 1 636 62 62 TYR CB C 37.332 0.065 1 637 62 62 TYR CD1 C 130.648 0.062 1 638 62 62 TYR CD2 C 130.655 0.069 1 639 62 62 TYR CE1 C 117.166 0 1 640 62 62 TYR CE2 C 117.197 0 1 641 62 62 TYR N N 123.639 0.014 1 642 63 63 ILE H H 8.197 0.002 1 643 63 63 ILE HA H 3.18 0.003 1 644 63 63 ILE HB H 1.632 0.003 1 645 63 63 ILE HG12 H -0.228 0.003 2 646 63 63 ILE HG2 H 0.494 0.013 1 647 63 63 ILE HD1 H 1.497 0 1 648 63 63 ILE C C 177.261 0 1 649 63 63 ILE CA C 66.471 0.085 1 650 63 63 ILE CB C 37.779 0.074 1 651 63 63 ILE CG1 C 28.382 0.057 1 652 63 63 ILE CG2 C 15.85 0.378 1 653 63 63 ILE N N 120.195 0.024 1 654 64 64 ASN H H 7.836 0.001 1 655 64 64 ASN HA H 4.401 0.001 1 656 64 64 ASN HB2 H 2.889 0.002 1 657 64 64 ASN HB3 H 2.831 0.001 1 658 64 64 ASN HD21 H 7.518 0 1 659 64 64 ASN HD22 H 6.905 0 1 660 64 64 ASN C C 177.576 0 1 661 64 64 ASN CA C 56.531 0.06 1 662 64 64 ASN CB C 38.555 0.019 1 663 64 64 ASN N N 116.893 0.04 1 664 64 64 ASN ND2 N 111.743 0 1 665 65 65 TYR H H 8.055 0.001 1 666 65 65 TYR HA H 4.332 0.002 1 667 65 65 TYR HB2 H 3.217 0.001 1 668 65 65 TYR HB3 H 3.166 0.001 1 669 65 65 TYR HD2 H 7.182 0.003 3 670 65 65 TYR HE1 H 6.871 0.002 3 671 65 65 TYR C C 178.086 0 1 672 65 65 TYR CA C 60.633 0.059 1 673 65 65 TYR CB C 38.454 0.05 1 674 65 65 TYR CD1 C 133.241 0 1 675 65 65 TYR CD2 C 133.469 0 1 676 65 65 TYR CE1 C 118.195 0 1 677 65 65 TYR CE2 C 118.224 0 1 678 65 65 TYR N N 119.541 0.026 1 679 66 66 LEU H H 8.325 0.001 1 680 66 66 LEU HA H 3.971 0.003 1 681 66 66 LEU HB2 H 2.121 0.013 1 682 66 66 LEU HB3 H 1.729 0.005 1 683 66 66 LEU HG H 1.027 0 1 684 66 66 LEU C C 179.309 0 1 685 66 66 LEU CA C 56.938 0.078 1 686 66 66 LEU CB C 42.32 0.046 1 687 66 66 LEU CG C 27.242 0 1 688 66 66 LEU N N 121.099 0.019 1 689 67 67 GLU H H 8.336 0.001 1 690 67 67 GLU HA H 4.364 0.002 1 691 67 67 GLU HB2 H 2.318 0.001 1 692 67 67 GLU HB3 H 2.25 0 1 693 67 67 GLU HG2 H 2.79 0.001 1 694 67 67 GLU HG3 H 2.674 0.004 1 695 67 67 GLU C C 176.975 0 1 696 67 67 GLU CA C 57.348 0.064 1 697 67 67 GLU CB C 29.062 0.026 1 698 67 67 GLU CG C 33.895 0 1 699 67 67 GLU N N 118.131 0.022 1 700 68 68 MET H H 7.706 0 1 701 68 68 MET HA H 4.495 0.002 1 702 68 68 MET HB2 H 2.175 0 1 703 68 68 MET HB3 H 2.098 0 1 704 68 68 MET HG2 H 2.724 0 1 705 68 68 MET HG3 H 2.651 0 1 706 68 68 MET C C 176.192 0 1 707 68 68 MET CA C 55.781 0.05 1 708 68 68 MET CB C 32.95 0 1 709 68 68 MET CG C 32.038 0 1 710 68 68 MET N N 117.892 0.013 1 711 69 69 SER H H 7.852 0.003 1 712 69 69 SER HA H 4.405 0 1 713 69 69 SER HB2 H 3.865 0 1 714 69 69 SER HB3 H 3.798 0 1 715 69 69 SER CA C 58.646 0.041 1 716 69 69 SER CB C 64.268 0 1 717 69 69 SER N N 118.667 0.07 1 stop_ save_