data_26738 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for Ca2+-bound human mS100A9 ; _BMRB_accession_number 26738 _BMRB_flat_file_name bmr26738.str _Entry_type original _Submission_date 2016-01-27 _Accession_date 2016-01-27 _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 Chang Chin-Chi . . 2 Chin Yu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 568 "13C chemical shifts" 435 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-09 original BMRB . stop_ _Original_release_date 2016-09-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Blocking the interaction between S100A9 and RAGE V domain using CHAPS molecule: A novel route to drug development against cell proliferation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27524699 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chang Chin-Chi . . 2 Khan Imran . . 3 Tsai Kun-Lin . . 4 Li Hongchun . . 5 Yang Lee-Wei . . 6 Chou Ruey-Hwang . . 7 Yu Chin . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_volume 1864 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1558 _Page_last 1569 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'human Ca2+-bound mS100A9 (C3S) homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'mS100A9 subunit A' $mS100A9 'mS100A9 subunit B' $mS100A9 stop_ _System_molecular_weight 13095 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'calcium-binding protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_mS100A9 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common mS100A9 _Molecular_mass 13095 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; MTSKMSQLERNIETIINTFH QYSVKLGHPDTLNQGEFKEL VRKDLQNFLKKENKNEKVIE HIMEDLDTNADKQLSFEEFI MLMARLTWASHEKMHEGDEG PGHHHKPGLGEGTP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 THR 3 3 SER 4 4 LYS 5 5 MET 6 6 SER 7 7 GLN 8 8 LEU 9 9 GLU 10 10 ARG 11 11 ASN 12 12 ILE 13 13 GLU 14 14 THR 15 15 ILE 16 16 ILE 17 17 ASN 18 18 THR 19 19 PHE 20 20 HIS 21 21 GLN 22 22 TYR 23 23 SER 24 24 VAL 25 25 LYS 26 26 LEU 27 27 GLY 28 28 HIS 29 29 PRO 30 30 ASP 31 31 THR 32 32 LEU 33 33 ASN 34 34 GLN 35 35 GLY 36 36 GLU 37 37 PHE 38 38 LYS 39 39 GLU 40 40 LEU 41 41 VAL 42 42 ARG 43 43 LYS 44 44 ASP 45 45 LEU 46 46 GLN 47 47 ASN 48 48 PHE 49 49 LEU 50 50 LYS 51 51 LYS 52 52 GLU 53 53 ASN 54 54 LYS 55 55 ASN 56 56 GLU 57 57 LYS 58 58 VAL 59 59 ILE 60 60 GLU 61 61 HIS 62 62 ILE 63 63 MET 64 64 GLU 65 65 ASP 66 66 LEU 67 67 ASP 68 68 THR 69 69 ASN 70 70 ALA 71 71 ASP 72 72 LYS 73 73 GLN 74 74 LEU 75 75 SER 76 76 PHE 77 77 GLU 78 78 GLU 79 79 PHE 80 80 ILE 81 81 MET 82 82 LEU 83 83 MET 84 84 ALA 85 85 ARG 86 86 LEU 87 87 THR 88 88 TRP 89 89 ALA 90 90 SER 91 91 HIS 92 92 GLU 93 93 LYS 94 94 MET 95 95 HIS 96 96 GLU 97 97 GLY 98 98 ASP 99 99 GLU 100 100 GLY 101 101 PRO 102 102 GLY 103 103 HIS 104 104 HIS 105 105 HIS 106 106 LYS 107 107 PRO 108 108 GLY 109 109 LEU 110 110 GLY 111 111 GLU 112 112 GLY 113 113 THR 114 114 PRO 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 $mS100A9 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 $mS100A9 'recombinant technology' . Escherichia coli . pET21b 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 $mS100A9 2 mM '[U-100% 13C; U-100% 15N]' TRIS 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'calcium chloride' 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.3 loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ 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_ ######################### # 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_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_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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' 0.1 . M pH 7.5 . pH pressure 1 . atm temperature 310 . 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 . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.0 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 H(CCO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 'mS100A9 subunit A' _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 4 4 LYS HA H 4.413 . 1 2 4 4 LYS HB2 H 1.674 . 1 3 4 4 LYS HB3 H 1.674 . 1 4 4 4 LYS HG2 H 1.469 . 1 5 4 4 LYS HG3 H 1.469 . 1 6 4 4 LYS HD2 H 1.674 . 1 7 4 4 LYS HD3 H 1.674 . 1 8 4 4 LYS HE2 H 2.914 . 1 9 4 4 LYS HE3 H 2.914 . 1 10 4 4 LYS C C 176.424 . 1 11 4 4 LYS CA C 56.143 . 1 12 4 4 LYS CB C 32.97 . 1 13 4 4 LYS CG C 24.944 . 1 14 4 4 LYS CD C 29.195 . 1 15 4 4 LYS CE C 42.707 . 1 16 5 5 MET H H 8.265 . 1 17 5 5 MET HA H 4.424 . 1 18 5 5 MET HB2 H 2.188 . 1 19 5 5 MET HB3 H 2.188 . 1 20 5 5 MET HG2 H 2.504 . 1 21 5 5 MET HG3 H 2.504 . 1 22 5 5 MET HE H 1.927 . 1 23 5 5 MET C C 176.924 . 1 24 5 5 MET CA C 55.893 . 1 25 5 5 MET CB C 34.895 . 1 26 5 5 MET CG C 32.656 . 1 27 5 5 MET CE C 21.321 . 1 28 5 5 MET N N 118.917 . 1 29 6 6 SER H H 9.75 . 1 30 6 6 SER HA H 4.58 . 1 31 6 6 SER HB2 H 3.388 . 1 32 6 6 SER HB3 H 3.388 . 1 33 6 6 SER C C 174.902 . 1 34 6 6 SER CA C 57.28 . 1 35 6 6 SER CB C 65.449 . 1 36 6 6 SER N N 119.101 . 1 37 7 7 GLN H H 8.954 . 1 38 7 7 GLN HA H 4.045 . 1 39 7 7 GLN HB2 H 2.191 . 1 40 7 7 GLN HB3 H 2.191 . 1 41 7 7 GLN HG2 H 2.419 . 1 42 7 7 GLN HG3 H 2.419 . 1 43 7 7 GLN C C 178.554 . 1 44 7 7 GLN CA C 59.668 . 1 45 7 7 GLN CB C 28.737 . 1 46 7 7 GLN CG C 34.135 . 1 47 7 7 GLN N N 118.557 . 1 48 8 8 LEU H H 8.698 . 1 49 8 8 LEU HA H 4.318 . 1 50 8 8 LEU HB2 H 1.994 . 1 51 8 8 LEU HB3 H 1.994 . 1 52 8 8 LEU HG H 1.776 . 1 53 8 8 LEU HD1 H 1.009 . 1 54 8 8 LEU HD2 H 1.009 . 1 55 8 8 LEU C C 178.527 . 1 56 8 8 LEU CA C 58.665 . 1 57 8 8 LEU CB C 41.524 . 1 58 8 8 LEU CG C 26.939 . 1 59 8 8 LEU CD1 C 24.043 . 1 60 8 8 LEU CD2 C 24.043 . 1 61 8 8 LEU N N 119.566 . 1 62 9 9 GLU H H 8.189 . 1 63 9 9 GLU HA H 3.524 . 1 64 9 9 GLU HB2 H 2.111 . 1 65 9 9 GLU HB3 H 2.111 . 1 66 9 9 GLU HG2 H 2.307 . 1 67 9 9 GLU HG3 H 2.307 . 1 68 9 9 GLU C C 178.58 . 1 69 9 9 GLU CA C 60.095 . 1 70 9 9 GLU CB C 29.535 . 1 71 9 9 GLU CG C 39.15 . 1 72 9 9 GLU N N 116.783 . 1 73 10 10 ARG H H 8.39 . 1 74 10 10 ARG HA H 4.065 . 1 75 10 10 ARG HB2 H 1.946 . 1 76 10 10 ARG HB3 H 1.946 . 1 77 10 10 ARG HG2 H 1.834 . 1 78 10 10 ARG HG3 H 1.834 . 1 79 10 10 ARG HD2 H 3.214 . 1 80 10 10 ARG HD3 H 3.214 . 1 81 10 10 ARG C C 179.707 . 1 82 10 10 ARG CA C 59.463 . 1 83 10 10 ARG CB C 30.139 . 1 84 10 10 ARG CG C 28.085 . 1 85 10 10 ARG CD C 43.402 . 1 86 10 10 ARG N N 115.698 . 1 87 11 11 ASN H H 8.621 . 1 88 11 11 ASN HA H 4.812 . 1 89 11 11 ASN HB2 H 3.1 . 1 90 11 11 ASN HB3 H 3.1 . 1 91 11 11 ASN C C 177.335 . 1 92 11 11 ASN CA C 57.2 . 1 93 11 11 ASN CB C 40.715 . 1 94 11 11 ASN N N 117.662 . 1 95 12 12 ILE H H 8.52 . 1 96 12 12 ILE HA H 3.741 . 1 97 12 12 ILE HB H 2.055 . 1 98 12 12 ILE HG12 H 1.66 . 1 99 12 12 ILE HG13 H 1.66 . 1 100 12 12 ILE HG2 H 0.887 . 1 101 12 12 ILE HD1 H 0.887 . 1 102 12 12 ILE C C 177.445 . 1 103 12 12 ILE CA C 66.254 . 1 104 12 12 ILE CB C 38.59 . 1 105 12 12 ILE CG1 C 28.942 . 1 106 12 12 ILE CG2 C 17.263 . 1 107 12 12 ILE CD1 C 14.278 . 1 108 12 12 ILE N N 118.211 . 1 109 13 13 GLU H H 8.655 . 1 110 13 13 GLU HA H 3.982 . 1 111 13 13 GLU HB2 H 2.336 . 1 112 13 13 GLU HB3 H 2.336 . 1 113 13 13 GLU HG2 H 2.393 . 1 114 13 13 GLU HG3 H 2.393 . 1 115 13 13 GLU C C 178.306 . 1 116 13 13 GLU CA C 60.254 . 1 117 13 13 GLU CB C 30.217 . 1 118 13 13 GLU CG C 36.473 . 1 119 13 13 GLU N N 117.589 . 1 120 14 14 THR H H 8.112 . 1 121 14 14 THR HA H 4.324 . 1 122 14 14 THR HB H 4.004 . 1 123 14 14 THR HG2 H 1.278 . 1 124 14 14 THR C C 177.433 . 1 125 14 14 THR CA C 67.11 . 1 126 14 14 THR CB C 68.713 . 1 127 14 14 THR CG2 C 22.36 . 1 128 14 14 THR N N 111.78 . 1 129 15 15 ILE H H 8.049 . 1 130 15 15 ILE HA H 4.025 . 1 131 15 15 ILE HB H 1.885 . 1 132 15 15 ILE HG12 H 1.503 . 1 133 15 15 ILE HG13 H 1.503 . 1 134 15 15 ILE HG2 H 0.505 . 1 135 15 15 ILE HD1 H 0.416 . 1 136 15 15 ILE C C 177.406 . 1 137 15 15 ILE CA C 66.879 . 1 138 15 15 ILE CB C 37.168 . 1 139 15 15 ILE CG1 C 30.292 . 1 140 15 15 ILE CG2 C 17.098 . 1 141 15 15 ILE CD1 C 13.692 . 1 142 15 15 ILE N N 123.37 . 1 143 16 16 ILE H H 8.135 . 1 144 16 16 ILE HA H 3.435 . 1 145 16 16 ILE HB H 1.732 . 1 146 16 16 ILE HG12 H 1.595 . 1 147 16 16 ILE HG13 H 1.595 . 1 148 16 16 ILE HG2 H 0.546 . 1 149 16 16 ILE HD1 H 0.45 . 1 150 16 16 ILE C C 178.12 . 1 151 16 16 ILE CA C 66.19 . 1 152 16 16 ILE CB C 38.156 . 1 153 16 16 ILE CG1 C 30.055 . 1 154 16 16 ILE CG2 C 16.888 . 1 155 16 16 ILE CD1 C 14.449 . 1 156 16 16 ILE N N 118.597 . 1 157 17 17 ASN H H 8.674 . 1 158 17 17 ASN HA H 4.608 . 1 159 17 17 ASN HB2 H 2.959 . 1 160 17 17 ASN HB3 H 2.959 . 1 161 17 17 ASN C C 178.63 . 1 162 17 17 ASN CA C 56.39 . 1 163 17 17 ASN CB C 38.151 . 1 164 17 17 ASN N N 116.031 . 1 165 18 18 THR H H 8.666 . 1 166 18 18 THR HA H 4.028 . 1 167 18 18 THR HB H 4.675 . 1 168 18 18 THR HG2 H 1.476 . 1 169 18 18 THR C C 175.481 . 1 170 18 18 THR CA C 67.501 . 1 171 18 18 THR CB C 68.046 . 1 172 18 18 THR CG2 C 21.733 . 1 173 18 18 THR N N 116.694 . 1 174 19 19 PHE H H 8.479 . 1 175 19 19 PHE HA H 4.069 . 1 176 19 19 PHE HB2 H 2.883 . 1 177 19 19 PHE HB3 H 2.883 . 1 178 19 19 PHE C C 176.985 . 1 179 19 19 PHE CA C 63.322 . 1 180 19 19 PHE CB C 39.102 . 1 181 19 19 PHE N N 119.399 . 1 182 20 20 HIS H H 8.081 . 1 183 20 20 HIS HA H 5.064 . 1 184 20 20 HIS HB2 H 3.247 . 1 185 20 20 HIS HB3 H 3.247 . 1 186 20 20 HIS C C 176.701 . 1 187 20 20 HIS CA C 57.903 . 1 188 20 20 HIS CB C 29.408 . 1 189 20 20 HIS N N 114.274 . 1 190 21 21 GLN H H 8.054 . 1 191 21 21 GLN HA H 3.885 . 1 192 21 21 GLN HB2 H 2.155 . 1 193 21 21 GLN HB3 H 2.155 . 1 194 21 21 GLN HG2 H 2.239 . 1 195 21 21 GLN HG3 H 2.239 . 1 196 21 21 GLN C C 177.501 . 1 197 21 21 GLN CA C 58.585 . 1 198 21 21 GLN CB C 28.406 . 1 199 21 21 GLN CG C 33.701 . 1 200 21 21 GLN N N 117.654 . 1 201 22 22 TYR H H 7.162 . 1 202 22 22 TYR HA H 4.18 . 1 203 22 22 TYR HB2 H 2.561 . 1 204 22 22 TYR HB3 H 2.561 . 1 205 22 22 TYR C C 177.146 . 1 206 22 22 TYR CA C 61.231 . 1 207 22 22 TYR CB C 40.16 . 1 208 22 22 TYR N N 111.078 . 1 209 23 23 SER H H 8.635 . 1 210 23 23 SER HA H 3.548 . 1 211 23 23 SER HB2 H 4.209 . 1 212 23 23 SER HB3 H 4.209 . 1 213 23 23 SER C C 177.184 . 1 214 23 23 SER CA C 62.328 . 1 215 23 23 SER CB C 61.791 . 1 216 23 23 SER N N 112.03 . 1 217 24 24 VAL H H 7.16 . 1 218 24 24 VAL HA H 4.199 . 1 219 24 24 VAL HB H 2.362 . 1 220 24 24 VAL HG1 H 0.927 . 1 221 24 24 VAL HG2 H 0.927 . 1 222 24 24 VAL C C 176.866 . 1 223 24 24 VAL CA C 62.48 . 1 224 24 24 VAL CB C 32.616 . 1 225 24 24 VAL CG1 C 19.383 . 1 226 24 24 VAL CG2 C 19.383 . 1 227 24 24 VAL N N 114.445 . 1 228 25 25 LYS H H 7.277 . 1 229 25 25 LYS HA H 3.798 . 1 230 25 25 LYS HB2 H 1.949 . 1 231 25 25 LYS HB3 H 1.949 . 1 232 25 25 LYS HG2 H 1.37 . 1 233 25 25 LYS HG3 H 1.37 . 1 234 25 25 LYS HD2 H 1.793 . 1 235 25 25 LYS HD3 H 1.793 . 1 236 25 25 LYS HE2 H 2.805 . 1 237 25 25 LYS HE3 H 2.805 . 1 238 25 25 LYS C C 177.328 . 1 239 25 25 LYS CA C 61.226 . 1 240 25 25 LYS CB C 33.338 . 1 241 25 25 LYS CG C 26.529 . 1 242 25 25 LYS CD C 29.629 . 1 243 25 25 LYS CE C 41.803 . 1 244 25 25 LYS N N 120.021 . 1 245 26 26 LEU H H 9.803 . 1 246 26 26 LEU C C 177.86 . 1 247 26 26 LEU CA C 53.224 . 1 248 26 26 LEU CB C 46.291 . 1 249 26 26 LEU N N 115.096 . 1 250 29 29 PRO HA H 4.774 . 1 251 29 29 PRO HB2 H 2.048 . 1 252 29 29 PRO HB3 H 2.048 . 1 253 29 29 PRO HG2 H 2.283 . 1 254 29 29 PRO HG3 H 2.283 . 1 255 29 29 PRO HD2 H 3.728 . 1 256 29 29 PRO HD3 H 3.728 . 1 257 29 29 PRO C C 176.648 . 1 258 29 29 PRO CA C 64.469 . 1 259 29 29 PRO CB C 31.906 . 1 260 29 29 PRO CG C 27.075 . 1 261 29 29 PRO CD C 51.555 . 1 262 30 30 ASP H H 10.295 . 1 263 30 30 ASP HA H 5.076 . 1 264 30 30 ASP HB2 H 2.978 . 1 265 30 30 ASP HB3 H 2.978 . 1 266 30 30 ASP C C 175.344 . 1 267 30 30 ASP CA C 54.032 . 1 268 30 30 ASP CB C 42.184 . 1 269 30 30 ASP N N 117.726 . 1 270 31 31 THR H H 7.433 . 1 271 31 31 THR HA H 5.367 . 1 272 31 31 THR HB H 3.891 . 1 273 31 31 THR HG2 H 0.829 . 1 274 31 31 THR C C 174.345 . 1 275 31 31 THR CA C 58.46 . 1 276 31 31 THR CB C 73.142 . 1 277 31 31 THR CG2 C 20.574 . 1 278 31 31 THR N N 103.683 . 1 279 32 32 LEU H H 9.449 . 1 280 32 32 LEU HA H 4.746 . 1 281 32 32 LEU HB2 H 1.424 . 1 282 32 32 LEU HB3 H 1.424 . 1 283 32 32 LEU HG H 1.946 . 1 284 32 32 LEU HD1 H 0.698 . 1 285 32 32 LEU HD2 H 0.698 . 1 286 32 32 LEU C C 176.665 . 1 287 32 32 LEU CA C 52.678 . 1 288 32 32 LEU CB C 44.174 . 1 289 32 32 LEU CG C 28.54 . 1 290 32 32 LEU CD1 C 23.838 . 1 291 32 32 LEU CD2 C 23.838 . 1 292 32 32 LEU N N 122.202 . 1 293 33 33 ASN H H 10.086 . 1 294 33 33 ASN HA H 4.856 . 1 295 33 33 ASN HB2 H 3.043 . 1 296 33 33 ASN HB3 H 3.043 . 1 297 33 33 ASN C C 175.055 . 1 298 33 33 ASN CA C 50.761 . 1 299 33 33 ASN CB C 37.767 . 1 300 33 33 ASN N N 121.967 . 1 301 34 34 GLN H H 8.841 . 1 302 34 34 GLN HA H 4.218 . 1 303 34 34 GLN HB2 H 2.161 . 1 304 34 34 GLN HB3 H 2.161 . 1 305 34 34 GLN HG2 H 2.382 . 1 306 34 34 GLN HG3 H 2.382 . 1 307 34 34 GLN C C 177.871 . 1 308 34 34 GLN CA C 60.702 . 1 309 34 34 GLN CB C 29.424 . 1 310 34 34 GLN CG C 34.533 . 1 311 34 34 GLN N N 115.276 . 1 312 35 35 GLY H H 8.127 . 1 313 35 35 GLY HA2 H 3.839 . 1 314 35 35 GLY HA3 H 3.839 . 1 315 35 35 GLY C C 177.192 . 1 316 35 35 GLY CA C 47.262 . 1 317 35 35 GLY N N 104.134 . 1 318 36 36 GLU H H 8.378 . 1 319 36 36 GLU HA H 4.131 . 1 320 36 36 GLU HB2 H 1.946 . 1 321 36 36 GLU HB3 H 1.946 . 1 322 36 36 GLU HG2 H 2.464 . 1 323 36 36 GLU HG3 H 2.464 . 1 324 36 36 GLU C C 178.033 . 1 325 36 36 GLU CA C 59.205 . 1 326 36 36 GLU CB C 31.426 . 1 327 36 36 GLU CG C 36.433 . 1 328 36 36 GLU N N 120.692 . 1 329 37 37 PHE H H 8.77 . 1 330 37 37 PHE HA H 4.074 . 1 331 37 37 PHE HB2 H 3.074 . 1 332 37 37 PHE HB3 H 3.074 . 1 333 37 37 PHE C C 176.274 . 1 334 37 37 PHE CA C 61.307 . 1 335 37 37 PHE CB C 39.787 . 1 336 37 37 PHE N N 115.493 . 1 337 38 38 LYS H H 8.437 . 1 338 38 38 LYS HA H 3.553 . 1 339 38 38 LYS HB2 H 1.885 . 1 340 38 38 LYS HB3 H 1.885 . 1 341 38 38 LYS HG2 H 1.265 . 1 342 38 38 LYS HG3 H 1.265 . 1 343 38 38 LYS HD2 H 1.787 . 1 344 38 38 LYS HD3 H 1.787 . 1 345 38 38 LYS HE2 H 2.743 . 1 346 38 38 LYS HE3 H 2.743 . 1 347 38 38 LYS C C 178.053 . 1 348 38 38 LYS CA C 60.751 . 1 349 38 38 LYS CB C 32.721 . 1 350 38 38 LYS CG C 27.675 . 1 351 38 38 LYS CD C 30.264 . 1 352 38 38 LYS CE C 42.476 . 1 353 38 38 LYS N N 113.997 . 1 354 39 39 GLU H H 7.497 . 1 355 39 39 GLU HA H 3.844 . 1 356 39 39 GLU HB2 H 2.13 . 1 357 39 39 GLU HB3 H 2.13 . 1 358 39 39 GLU HG2 H 2.375 . 1 359 39 39 GLU HG3 H 2.375 . 1 360 39 39 GLU C C 176.705 . 1 361 39 39 GLU CA C 59.796 . 1 362 39 39 GLU CB C 29.528 . 1 363 39 39 GLU CG C 36.544 . 1 364 39 39 GLU N N 116.447 . 1 365 40 40 LEU H H 7.355 . 1 366 40 40 LEU HA H 3.895 . 1 367 40 40 LEU HB2 H 1.277 . 1 368 40 40 LEU HB3 H 1.277 . 1 369 40 40 LEU HG H 1.122 . 1 370 40 40 LEU HD1 H 0.555 . 1 371 40 40 LEU HD2 H 0.555 . 1 372 40 40 LEU C C 179.485 . 1 373 40 40 LEU CA C 59.315 . 1 374 40 40 LEU CB C 41.752 . 1 375 40 40 LEU CG C 27.298 . 1 376 40 40 LEU CD1 C 24.867 . 1 377 40 40 LEU CD2 C 24.867 . 1 378 40 40 LEU N N 118.959 . 1 379 41 41 VAL H H 8.019 . 1 380 41 41 VAL HA H 4.243 . 1 381 41 41 VAL HB H 2.26 . 1 382 41 41 VAL HG1 H 0.618 . 1 383 41 41 VAL HG2 H 0.618 . 1 384 41 41 VAL C C 178.053 . 1 385 41 41 VAL CA C 66.103 . 1 386 41 41 VAL CB C 31.585 . 1 387 41 41 VAL CG1 C 21.815 . 1 388 41 41 VAL CG2 C 21.815 . 1 389 41 41 VAL N N 115.643 . 1 390 42 42 ARG H H 7.825 . 1 391 42 42 ARG HA H 3.984 . 1 392 42 42 ARG HB2 H 1.868 . 1 393 42 42 ARG HB3 H 1.868 . 1 394 42 42 ARG HG2 H 1.65 . 1 395 42 42 ARG HG3 H 1.65 . 1 396 42 42 ARG HD2 H 3.136 . 1 397 42 42 ARG HD3 H 3.136 . 1 398 42 42 ARG C C 177.787 . 1 399 42 42 ARG CA C 58.39 . 1 400 42 42 ARG CB C 30.451 . 1 401 42 42 ARG CG C 28.193 . 1 402 42 42 ARG CD C 42.748 . 1 403 42 42 ARG N N 114.684 . 1 404 43 43 LYS H H 7.984 . 1 405 43 43 LYS HA H 4.286 . 1 406 43 43 LYS HB2 H 1.87 . 1 407 43 43 LYS HB3 H 1.87 . 1 408 43 43 LYS HG2 H 1.456 . 1 409 43 43 LYS HG3 H 1.456 . 1 410 43 43 LYS HD2 H 1.684 . 1 411 43 43 LYS HD3 H 1.684 . 1 412 43 43 LYS HE2 H 3.043 . 1 413 43 43 LYS HE3 H 3.043 . 1 414 43 43 LYS C C 178.264 . 1 415 43 43 LYS CA C 58.295 . 1 416 43 43 LYS CB C 33.49 . 1 417 43 43 LYS CG C 25.868 . 1 418 43 43 LYS CD C 29.075 . 1 419 43 43 LYS CE C 42.639 . 1 420 43 43 LYS N N 114.022 . 1 421 44 44 ASP H H 8.384 . 1 422 44 44 ASP HA H 5.271 . 1 423 44 44 ASP HB2 H 2.86 . 1 424 44 44 ASP HB3 H 2.86 . 1 425 44 44 ASP C C 177.476 . 1 426 44 44 ASP CA C 55.957 . 1 427 44 44 ASP CB C 44.842 . 1 428 44 44 ASP N N 114.181 . 1 429 45 45 LEU H H 7.301 . 1 430 45 45 LEU HA H 4.076 . 1 431 45 45 LEU HB2 H 1.786 . 1 432 45 45 LEU HB3 H 1.786 . 1 433 45 45 LEU HG H 1.445 . 1 434 45 45 LEU HD1 H 0.755 . 1 435 45 45 LEU HD2 H 0.755 . 1 436 45 45 LEU C C 177.221 . 1 437 45 45 LEU CA C 53.993 . 1 438 45 45 LEU CB C 42.277 . 1 439 45 45 LEU CG C 27.238 . 1 440 45 45 LEU CD1 C 25.086 . 1 441 45 45 LEU CD2 C 25.086 . 1 442 45 45 LEU N N 120.016 . 1 443 46 46 GLN H H 8.342 . 1 444 46 46 GLN HA H 3.74 . 1 445 46 46 GLN HB2 H 2.014 . 1 446 46 46 GLN HB3 H 2.014 . 1 447 46 46 GLN HG2 H 2.247 . 1 448 46 46 GLN HG3 H 2.247 . 1 449 46 46 GLN C C 177.373 . 1 450 46 46 GLN CA C 58.82 . 1 451 46 46 GLN CB C 29.282 . 1 452 46 46 GLN CG C 34.452 . 1 453 46 46 GLN N N 114.351 . 1 454 47 47 ASN H H 9.955 . 1 455 47 47 ASN HA H 4.697 . 1 456 47 47 ASN HB2 H 2.597 . 1 457 47 47 ASN HB3 H 2.597 . 1 458 47 47 ASN C C 177.761 . 1 459 47 47 ASN CA C 55.586 . 1 460 47 47 ASN CB C 39.488 . 1 461 47 47 ASN N N 114.647 . 1 462 48 48 PHE H H 9.149 . 1 463 48 48 PHE HA H 4.657 . 1 464 48 48 PHE HB2 H 3.154 . 1 465 48 48 PHE HB3 H 3.154 . 1 466 48 48 PHE C C 176.768 . 1 467 48 48 PHE CA C 57.913 . 1 468 48 48 PHE CB C 37.925 . 1 469 48 48 PHE N N 119.075 . 1 470 49 49 LEU H H 7.618 . 1 471 49 49 LEU HA H 4.968 . 1 472 49 49 LEU HB2 H 1.714 . 1 473 49 49 LEU HB3 H 1.714 . 1 474 49 49 LEU HG H 1.806 . 1 475 49 49 LEU HD1 H 0.816 . 1 476 49 49 LEU HD2 H 0.816 . 1 477 49 49 LEU C C 176.422 . 1 478 49 49 LEU CA C 53.786 . 1 479 49 49 LEU CB C 40.213 . 1 480 49 49 LEU CG C 27.051 . 1 481 49 49 LEU CD1 C 24.322 . 1 482 49 49 LEU CD2 C 24.322 . 1 483 49 49 LEU N N 116.187 . 1 484 50 50 LYS H H 6.924 . 1 485 50 50 LYS HA H 4.001 . 1 486 50 50 LYS HB2 H 1.834 . 1 487 50 50 LYS HB3 H 1.834 . 1 488 50 50 LYS HG2 H 1.432 . 1 489 50 50 LYS HG3 H 1.432 . 1 490 50 50 LYS HD2 H 1.67 . 1 491 50 50 LYS HD3 H 1.67 . 1 492 50 50 LYS HE2 H 3.054 . 1 493 50 50 LYS HE3 H 3.054 . 1 494 50 50 LYS C C 178.599 . 1 495 50 50 LYS CA C 60.083 . 1 496 50 50 LYS CB C 32.804 . 1 497 50 50 LYS CG C 24.361 . 1 498 50 50 LYS CD C 29.665 . 1 499 50 50 LYS CE C 41.331 . 1 500 50 50 LYS N N 118.859 . 1 501 51 51 LYS H H 8.407 . 1 502 51 51 LYS HA H 3.989 . 1 503 51 51 LYS HB2 H 1.742 . 1 504 51 51 LYS HB3 H 1.742 . 1 505 51 51 LYS HG2 H 1.415 . 1 506 51 51 LYS HG3 H 1.415 . 1 507 51 51 LYS HD2 H 1.694 . 1 508 51 51 LYS HD3 H 1.694 . 1 509 51 51 LYS HE2 H 2.887 . 1 510 51 51 LYS HE3 H 2.887 . 1 511 51 51 LYS C C 179.177 . 1 512 51 51 LYS CA C 59.122 . 1 513 51 51 LYS CB C 32.374 . 1 514 51 51 LYS CG C 25.303 . 1 515 51 51 LYS CD C 29.258 . 1 516 51 51 LYS CE C 42.571 . 1 517 51 51 LYS N N 116.474 . 1 518 52 52 GLU H H 9.501 . 1 519 52 52 GLU HA H 3.942 . 1 520 52 52 GLU HB2 H 1.659 . 1 521 52 52 GLU HB3 H 1.659 . 1 522 52 52 GLU HG2 H 2.28 . 1 523 52 52 GLU HG3 H 2.28 . 1 524 52 52 GLU C C 176.794 . 1 525 52 52 GLU CA C 60.331 . 1 526 52 52 GLU CB C 28.42 . 1 527 52 52 GLU CG C 37.398 . 1 528 52 52 GLU N N 119.765 . 1 529 53 53 ASN H H 7.984 . 1 530 53 53 ASN HA H 4.267 . 1 531 53 53 ASN HB2 H 2.694 . 1 532 53 53 ASN HB3 H 2.694 . 1 533 53 53 ASN C C 176.087 . 1 534 53 53 ASN CA C 55.321 . 1 535 53 53 ASN CB C 39.863 . 1 536 53 53 ASN N N 111.525 . 1 537 54 54 LYS H H 7.446 . 1 538 54 54 LYS HA H 4.202 . 1 539 54 54 LYS HB2 H 1.88 . 1 540 54 54 LYS HB3 H 1.88 . 1 541 54 54 LYS HG2 H 1.408 . 1 542 54 54 LYS HG3 H 1.408 . 1 543 54 54 LYS HD2 H 1.747 . 1 544 54 54 LYS HD3 H 1.747 . 1 545 54 54 LYS HE2 H 3.03 . 1 546 54 54 LYS HE3 H 3.03 . 1 547 54 54 LYS C C 176.029 . 1 548 54 54 LYS CA C 57.017 . 1 549 54 54 LYS CB C 32.583 . 1 550 54 54 LYS CG C 25.024 . 1 551 54 54 LYS CD C 29.097 . 1 552 54 54 LYS CE C 42.236 . 1 553 54 54 LYS N N 113.852 . 1 554 55 55 ASN H H 7.722 . 1 555 55 55 ASN C C 174.646 . 1 556 55 55 ASN CA C 52.426 . 1 557 55 55 ASN CB C 40.503 . 1 558 55 55 ASN N N 115.375 . 1 559 56 56 GLU H H 9.332 . 1 560 56 56 GLU HA H 4.011 . 1 561 56 56 GLU HB2 H 2.042 . 1 562 56 56 GLU HB3 H 2.042 . 1 563 56 56 GLU HG2 H 2.205 . 1 564 56 56 GLU HG3 H 2.205 . 1 565 56 56 GLU C C 177.68 . 1 566 56 56 GLU CA C 60.122 . 1 567 56 56 GLU CB C 30.025 . 1 568 56 56 GLU CG C 36.346 . 1 569 56 56 GLU N N 118.182 . 1 570 57 57 LYS H H 8.083 . 1 571 57 57 LYS HA H 4.096 . 1 572 57 57 LYS HB2 H 1.885 . 1 573 57 57 LYS HB3 H 1.885 . 1 574 57 57 LYS HG2 H 1.456 . 1 575 57 57 LYS HG3 H 1.456 . 1 576 57 57 LYS HD2 H 1.701 . 1 577 57 57 LYS HD3 H 1.701 . 1 578 57 57 LYS HE2 H 2.975 . 1 579 57 57 LYS HE3 H 2.975 . 1 580 57 57 LYS C C 179.209 . 1 581 57 57 LYS CA C 58.275 . 1 582 57 57 LYS CB C 31.486 . 1 583 57 57 LYS CG C 24.931 . 1 584 57 57 LYS CD C 28.529 . 1 585 57 57 LYS CE C 42.694 . 1 586 57 57 LYS N N 114.995 . 1 587 58 58 VAL H H 7.62 . 1 588 58 58 VAL HA H 3.76 . 1 589 58 58 VAL HB H 2.485 . 1 590 58 58 VAL HG1 H 1.03 . 1 591 58 58 VAL HG2 H 1.03 . 1 592 58 58 VAL C C 178.354 . 1 593 58 58 VAL CA C 61.63 . 1 594 58 58 VAL CB C 31.182 . 1 595 58 58 VAL CG1 C 21.909 . 1 596 58 58 VAL CG2 C 21.909 . 1 597 58 58 VAL N N 118.003 . 1 598 59 59 ILE H H 7.432 . 1 599 59 59 ILE HA H 3.868 . 1 600 59 59 ILE HB H 1.714 . 1 601 59 59 ILE HG12 H 1.21 . 1 602 59 59 ILE HG13 H 1.21 . 1 603 59 59 ILE HG2 H 0.987 . 1 604 59 59 ILE HD1 H 0.822 . 1 605 59 59 ILE C C 178.242 . 1 606 59 59 ILE CA C 64.63 . 1 607 59 59 ILE CB C 36.633 . 1 608 59 59 ILE CG1 C 27.975 . 1 609 59 59 ILE CG2 C 18.876 . 1 610 59 59 ILE CD1 C 12.575 . 1 611 59 59 ILE N N 117.131 . 1 612 60 60 GLU H H 8.063 . 1 613 60 60 GLU HA H 3.882 . 1 614 60 60 GLU HB2 H 2.137 . 1 615 60 60 GLU HB3 H 2.137 . 1 616 60 60 GLU HG2 H 2.491 . 1 617 60 60 GLU HG3 H 2.491 . 1 618 60 60 GLU C C 178.954 . 1 619 60 60 GLU CA C 60.04 . 1 620 60 60 GLU CB C 29.066 . 1 621 60 60 GLU CG C 36.942 . 1 622 60 60 GLU N N 116.406 . 1 623 61 61 HIS H H 7.975 . 1 624 61 61 HIS HA H 4.372 . 1 625 61 61 HIS HB2 H 3.392 . 1 626 61 61 HIS HB3 H 3.392 . 1 627 61 61 HIS C C 177.445 . 1 628 61 61 HIS CA C 58.771 . 1 629 61 61 HIS CB C 29.376 . 1 630 61 61 HIS N N 117.207 . 1 631 62 62 ILE H H 8.315 . 1 632 62 62 ILE HA H 3.762 . 1 633 62 62 ILE HB H 2.13 . 1 634 62 62 ILE HG12 H 1.612 . 1 635 62 62 ILE HG13 H 1.612 . 1 636 62 62 ILE HG2 H 0.958 . 1 637 62 62 ILE HD1 H 0.835 . 1 638 62 62 ILE C C 177.59 . 1 639 62 62 ILE CA C 65.663 . 1 640 62 62 ILE CB C 38.023 . 1 641 62 62 ILE CG1 C 29.065 . 1 642 62 62 ILE CG2 C 17.208 . 1 643 62 62 ILE CD1 C 14.632 . 1 644 62 62 ILE N N 118.69 . 1 645 63 63 MET H H 7.895 . 1 646 63 63 MET HA H 4.273 . 1 647 63 63 MET HB2 H 1.913 . 1 648 63 63 MET HB3 H 1.913 . 1 649 63 63 MET HG2 H 2.744 . 1 650 63 63 MET HG3 H 2.744 . 1 651 63 63 MET HE H 1.655 . 1 652 63 63 MET C C 177.045 . 1 653 63 63 MET CA C 60.089 . 1 654 63 63 MET CB C 31.076 . 1 655 63 63 MET CG C 33.086 . 1 656 63 63 MET CE C 16.677 . 1 657 63 63 MET N N 115.987 . 1 658 64 64 GLU H H 7.825 . 1 659 64 64 GLU HA H 3.97 . 1 660 64 64 GLU HB2 H 2.082 . 1 661 64 64 GLU HB3 H 2.082 . 1 662 64 64 GLU HG2 H 2.307 . 1 663 64 64 GLU HG3 H 2.307 . 1 664 64 64 GLU C C 179.045 . 1 665 64 64 GLU CA C 59.581 . 1 666 64 64 GLU CB C 29.461 . 1 667 64 64 GLU CG C 36.436 . 1 668 64 64 GLU N N 114.679 . 1 669 65 65 ASP H H 7.915 . 1 670 65 65 ASP HA H 4.299 . 1 671 65 65 ASP HB2 H 2.648 . 1 672 65 65 ASP HB3 H 2.648 . 1 673 65 65 ASP C C 178.301 . 1 674 65 65 ASP CA C 56.842 . 1 675 65 65 ASP CB C 41.188 . 1 676 65 65 ASP N N 116.947 . 1 677 66 66 LEU H H 7.611 . 1 678 66 66 LEU HA H 4.168 . 1 679 66 66 LEU HB2 H 1.248 . 1 680 66 66 LEU HB3 H 1.248 . 1 681 66 66 LEU HG H 1.755 . 1 682 66 66 LEU HD1 H 0.694 . 1 683 66 66 LEU HD2 H 0.694 . 1 684 66 66 LEU C C 177.535 . 1 685 66 66 LEU CA C 55.13 . 1 686 66 66 LEU CB C 42.829 . 1 687 66 66 LEU CG C 27.47 . 1 688 66 66 LEU CD1 C 21.746 . 1 689 66 66 LEU CD2 C 21.746 . 1 690 66 66 LEU N N 114.395 . 1 691 67 67 ASP H H 7.54 . 1 692 67 67 ASP HA H 4.577 . 1 693 67 67 ASP HB2 H 2.613 . 1 694 67 67 ASP HB3 H 2.613 . 1 695 67 67 ASP C C 177.369 . 1 696 67 67 ASP CA C 53.035 . 1 697 67 67 ASP CB C 39.027 . 1 698 67 67 ASP N N 116.816 . 1 699 68 68 THR H H 8.384 . 1 700 68 68 THR HA H 4.223 . 1 701 68 68 THR HB H 4.028 . 1 702 68 68 THR HG2 H 1.271 . 1 703 68 68 THR C C 175.861 . 1 704 68 68 THR CA C 65.039 . 1 705 68 68 THR CB C 68.916 . 1 706 68 68 THR CG2 C 22.367 . 1 707 68 68 THR N N 118.409 . 1 708 69 69 ASN H H 7.79 . 1 709 69 69 ASN HA H 4.809 . 1 710 69 69 ASN HB2 H 2.743 . 1 711 69 69 ASN HB3 H 2.743 . 1 712 69 69 ASN C C 174.453 . 1 713 69 69 ASN CA C 52.092 . 1 714 69 69 ASN CB C 37.005 . 1 715 69 69 ASN N N 113.817 . 1 716 70 70 ALA H H 7.839 . 1 717 70 70 ALA HA H 4.073 . 1 718 70 70 ALA HB H 1.37 . 1 719 70 70 ALA C C 176.017 . 1 720 70 70 ALA CA C 53.44 . 1 721 70 70 ALA CB C 17.216 . 1 722 70 70 ALA N N 118.221 . 1 723 71 71 ASP H H 8.231 . 1 724 71 71 ASP HA H 4.731 . 1 725 71 71 ASP HB2 H 2.339 . 1 726 71 71 ASP HB3 H 2.339 . 1 727 71 71 ASP C C 177.265 . 1 728 71 71 ASP CA C 53.108 . 1 729 71 71 ASP CB C 40.636 . 1 730 71 71 ASP N N 115.586 . 1 731 72 72 LYS H H 10.264 . 1 732 72 72 LYS HA H 3.589 . 1 733 72 72 LYS HB2 H 2.075 . 1 734 72 72 LYS HB3 H 2.075 . 1 735 72 72 LYS HG2 H 1.32 . 1 736 72 72 LYS HG3 H 1.32 . 1 737 72 72 LYS HD2 H 1.62 . 1 738 72 72 LYS HD3 H 1.62 . 1 739 72 72 LYS HE2 H 2.948 . 1 740 72 72 LYS HE3 H 2.948 . 1 741 72 72 LYS C C 174.688 . 1 742 72 72 LYS CA C 57.215 . 1 743 72 72 LYS CB C 26.44 . 1 744 72 72 LYS CG C 25.399 . 1 745 72 72 LYS CD C 28.785 . 1 746 72 72 LYS CE C 42.817 . 1 747 72 72 LYS N N 114.731 . 1 748 73 73 GLN H H 7.787 . 1 749 73 73 GLN HA H 4.909 . 1 750 73 73 GLN HB2 H 1.783 . 1 751 73 73 GLN HB3 H 1.783 . 1 752 73 73 GLN HG2 H 2.125 . 1 753 73 73 GLN HG3 H 2.125 . 1 754 73 73 GLN C C 174.924 . 1 755 73 73 GLN CA C 53.423 . 1 756 73 73 GLN CB C 32.047 . 1 757 73 73 GLN CG C 32.84 . 1 758 73 73 GLN N N 111.296 . 1 759 74 74 LEU H H 10.115 . 1 760 74 74 LEU HA H 5.817 . 1 761 74 74 LEU HB2 H 1.488 . 1 762 74 74 LEU HB3 H 1.488 . 1 763 74 74 LEU HG H 2.043 . 1 764 74 74 LEU HD1 H 0.645 . 1 765 74 74 LEU HD2 H 0.645 . 1 766 74 74 LEU C C 177.496 . 1 767 74 74 LEU CA C 52.927 . 1 768 74 74 LEU CB C 43.918 . 1 769 74 74 LEU CG C 27.318 . 1 770 74 74 LEU CD1 C 23.509 . 1 771 74 74 LEU CD2 C 23.509 . 1 772 74 74 LEU N N 121.077 . 1 773 75 75 SER H H 9.107 . 1 774 75 75 SER HA H 4.432 . 1 775 75 75 SER HB2 H 3.977 . 1 776 75 75 SER HB3 H 3.977 . 1 777 75 75 SER C C 174.764 . 1 778 75 75 SER CA C 56.979 . 1 779 75 75 SER CB C 65.067 . 1 780 75 75 SER N N 118.124 . 1 781 76 76 PHE H H 9.558 . 1 782 76 76 PHE HA H 3.285 . 1 783 76 76 PHE HB2 H 2.673 . 1 784 76 76 PHE HB3 H 2.673 . 1 785 76 76 PHE C C 176.174 . 1 786 76 76 PHE CA C 62.77 . 1 787 76 76 PHE CB C 38.495 . 1 788 76 76 PHE N N 122.024 . 1 789 77 77 GLU H H 8.962 . 1 790 77 77 GLU HA H 3.561 . 1 791 77 77 GLU HB2 H 1.94 . 1 792 77 77 GLU HB3 H 1.94 . 1 793 77 77 GLU HG2 H 2.206 . 1 794 77 77 GLU HG3 H 2.206 . 1 795 77 77 GLU C C 177.18 . 1 796 77 77 GLU CA C 59.706 . 1 797 77 77 GLU CB C 29.192 . 1 798 77 77 GLU CG C 36.695 . 1 799 77 77 GLU N N 113.44 . 1 800 78 78 GLU H H 7.137 . 1 801 78 78 GLU HA H 4.199 . 1 802 78 78 GLU HB2 H 2.202 . 1 803 78 78 GLU HB3 H 2.202 . 1 804 78 78 GLU HG2 H 2.397 . 1 805 78 78 GLU HG3 H 2.397 . 1 806 78 78 GLU C C 179.478 . 1 807 78 78 GLU CA C 57.934 . 1 808 78 78 GLU CB C 31.263 . 1 809 78 78 GLU CG C 36.366 . 1 810 78 78 GLU N N 114.167 . 1 811 79 79 PHE H H 8.562 . 1 812 79 79 PHE HA H 4.12 . 1 813 79 79 PHE HB2 H 3.164 . 1 814 79 79 PHE HB3 H 3.164 . 1 815 79 79 PHE C C 176.435 . 1 816 79 79 PHE CA C 61.098 . 1 817 79 79 PHE CB C 40.465 . 1 818 79 79 PHE N N 116.511 . 1 819 80 80 ILE H H 8.005 . 1 820 80 80 ILE HA H 3.188 . 1 821 80 80 ILE HB H 1.388 . 1 822 80 80 ILE HG12 H 1.007 . 1 823 80 80 ILE HG13 H 1.007 . 1 824 80 80 ILE HG2 H 0.28 . 1 825 80 80 ILE HD1 H 0.522 . 1 826 80 80 ILE C C 176.638 . 1 827 80 80 ILE CA C 64.123 . 1 828 80 80 ILE CB C 37.438 . 1 829 80 80 ILE CG1 C 26.128 . 1 830 80 80 ILE CG2 C 18.862 . 1 831 80 80 ILE CD1 C 15.023 . 1 832 80 80 ILE N N 111.09 . 1 833 81 81 MET H H 6.684 . 1 834 81 81 MET HA H 4.314 . 1 835 81 81 MET HB2 H 2.062 . 1 836 81 81 MET HB3 H 2.062 . 1 837 81 81 MET HG2 H 2.58 . 1 838 81 81 MET HG3 H 2.58 . 1 839 81 81 MET HE H 2.059 . 1 840 81 81 MET C C 179.138 . 1 841 81 81 MET CA C 55.682 . 1 842 81 81 MET CB C 30.484 . 1 843 81 81 MET CG C 31.822 . 1 844 81 81 MET CE C 17.303 . 1 845 81 81 MET N N 113.919 . 1 846 82 82 LEU H H 8.323 . 1 847 82 82 LEU HA H 4.222 . 1 848 82 82 LEU HB2 H 1.524 . 1 849 82 82 LEU HB3 H 1.524 . 1 850 82 82 LEU HG H 1.258 . 1 851 82 82 LEU HD1 H 0.757 . 1 852 82 82 LEU HD2 H 0.757 . 1 853 82 82 LEU C C 178.433 . 1 854 82 82 LEU CA C 57.99 . 1 855 82 82 LEU CB C 41.68 . 1 856 82 82 LEU CG C 26.462 . 1 857 82 82 LEU CD1 C 23.355 . 1 858 82 82 LEU CD2 C 23.355 . 1 859 82 82 LEU N N 120.866 . 1 860 83 83 MET H H 7.715 . 1 861 83 83 MET HA H 3.804 . 1 862 83 83 MET HB2 H 1.96 . 1 863 83 83 MET HB3 H 1.96 . 1 864 83 83 MET HG2 H 2.471 . 1 865 83 83 MET HG3 H 2.471 . 1 866 83 83 MET HE H 1.721 . 1 867 83 83 MET C C 176.526 . 1 868 83 83 MET CA C 59.257 . 1 869 83 83 MET CB C 33.614 . 1 870 83 83 MET CG C 33.138 . 1 871 83 83 MET CE C 18.557 . 1 872 83 83 MET N N 110.225 . 1 873 84 84 ALA H H 7.235 . 1 874 84 84 ALA HA H 4.31 . 1 875 84 84 ALA HB H 1.498 . 1 876 84 84 ALA C C 177.776 . 1 877 84 84 ALA CA C 53.657 . 1 878 84 84 ALA CB C 18.98 . 1 879 84 84 ALA N N 114.835 . 1 880 85 85 ARG H H 7.461 . 1 881 85 85 ARG HA H 4.185 . 1 882 85 85 ARG HB2 H 1.866 . 1 883 85 85 ARG HB3 H 1.866 . 1 884 85 85 ARG HG2 H 1.651 . 1 885 85 85 ARG HG3 H 1.651 . 1 886 85 85 ARG HD2 H 3.048 . 1 887 85 85 ARG HD3 H 3.048 . 1 888 85 85 ARG C C 176.63 . 1 889 85 85 ARG CA C 56.25 . 1 890 85 85 ARG CB C 30.44 . 1 891 85 85 ARG CG C 27.306 . 1 892 85 85 ARG CD C 43.291 . 1 893 85 85 ARG N N 113.765 . 1 894 86 86 LEU H H 7.174 . 1 895 86 86 LEU HA H 4.188 . 1 896 86 86 LEU HB2 H 1.564 . 1 897 86 86 LEU HB3 H 1.564 . 1 898 86 86 LEU HG H 1.272 . 1 899 86 86 LEU HD1 H 0.761 . 1 900 86 86 LEU HD2 H 0.761 . 1 901 86 86 LEU C C 176.753 . 1 902 86 86 LEU CA C 55.044 . 1 903 86 86 LEU CB C 41.638 . 1 904 86 86 LEU CG C 26.457 . 1 905 86 86 LEU CD1 C 22.818 . 1 906 86 86 LEU CD2 C 22.818 . 1 907 86 86 LEU N N 115.707 . 1 908 87 87 THR H H 7.669 . 1 909 87 87 THR HA H 4.055 . 1 910 87 87 THR HB H 4.035 . 1 911 87 87 THR HG2 H 0.94 . 1 912 87 87 THR C C 174.328 . 1 913 87 87 THR CA C 62.411 . 1 914 87 87 THR CB C 69.266 . 1 915 87 87 THR CG2 C 21.333 . 1 916 87 87 THR N N 109.597 . 1 917 88 88 TRP H H 7.564 . 1 918 88 88 TRP HA H 4.434 . 1 919 88 88 TRP HB2 H 3.127 . 1 920 88 88 TRP HB3 H 3.127 . 1 921 88 88 TRP C C 175.922 . 1 922 88 88 TRP CA C 57.061 . 1 923 88 88 TRP CB C 29.597 . 1 924 88 88 TRP N N 120.033 . 1 925 89 89 ALA H H 7.823 . 1 926 89 89 ALA HA H 4.01 . 1 927 89 89 ALA HB H 1.129 . 1 928 89 89 ALA C C 177.624 . 1 929 89 89 ALA CA C 52.935 . 1 930 89 89 ALA CB C 19.112 . 1 931 89 89 ALA N N 121.797 . 1 932 90 90 SER H H 7.953 . 1 933 90 90 SER C C 174.73 . 1 934 90 90 SER CA C 58.852 . 1 935 90 90 SER CB C 63.354 . 1 936 90 90 SER N N 111.506 . 1 937 92 92 GLU HA H 4.222 . 1 938 92 92 GLU HB2 H 1.878 . 1 939 92 92 GLU HB3 H 1.878 . 1 940 92 92 GLU HG2 H 2.118 . 1 941 92 92 GLU HG3 H 2.118 . 1 942 92 92 GLU C C 176.346 . 1 943 92 92 GLU CA C 56.902 . 1 944 92 92 GLU CB C 30.355 . 1 945 92 92 GLU CG C 36.07 . 1 946 93 93 LYS H H 8.113 . 1 947 93 93 LYS HA H 4.314 . 1 948 93 93 LYS HB2 H 1.687 . 1 949 93 93 LYS HB3 H 1.687 . 1 950 93 93 LYS HG2 H 1.359 . 1 951 93 93 LYS HG3 H 1.359 . 1 952 93 93 LYS HD2 H 1.674 . 1 953 93 93 LYS HD3 H 1.674 . 1 954 93 93 LYS HE2 H 3.05 . 1 955 93 93 LYS HE3 H 3.05 . 1 956 93 93 LYS C C 176.477 . 1 957 93 93 LYS CA C 56.318 . 1 958 93 93 LYS CB C 32.926 . 1 959 93 93 LYS CG C 24.746 . 1 960 93 93 LYS CD C 29.215 . 1 961 93 93 LYS CE C 42.995 . 1 962 93 93 LYS N N 118.921 . 1 963 94 94 MET H H 8.17 . 1 964 94 94 MET C C 175.938 . 1 965 94 94 MET N N 118.573 . 1 966 95 95 HIS HA H 4.57 . 1 967 95 95 HIS HB2 H 3.091 . 1 968 95 95 HIS HB3 H 3.091 . 1 969 95 95 HIS C C 175.048 . 1 970 95 95 HIS CA C 56.096 . 1 971 95 95 HIS CB C 30.68 . 1 972 96 96 GLU H H 8.291 . 1 973 96 96 GLU HA H 4.29 . 1 974 96 96 GLU HB2 H 1.977 . 1 975 96 96 GLU HB3 H 1.977 . 1 976 96 96 GLU HG2 H 2.195 . 1 977 96 96 GLU HG3 H 2.195 . 1 978 96 96 GLU C C 176.748 . 1 979 96 96 GLU CA C 56.881 . 1 980 96 96 GLU CB C 30.453 . 1 981 96 96 GLU CG C 36.126 . 1 982 96 96 GLU N N 120.158 . 1 983 97 97 GLY H H 8.357 . 1 984 97 97 GLY HA2 H 3.958 . 1 985 97 97 GLY HA3 H 3.958 . 1 986 97 97 GLY C C 173.885 . 1 987 97 97 GLY CA C 45.341 . 1 988 97 97 GLY N N 107.642 . 1 989 98 98 ASP H H 8.146 . 1 990 98 98 ASP HA H 4.588 . 1 991 98 98 ASP HB2 H 2.618 . 1 992 98 98 ASP HB3 H 2.618 . 1 993 98 98 ASP C C 176.261 . 1 994 98 98 ASP CA C 54.525 . 1 995 98 98 ASP CB C 41.533 . 1 996 98 98 ASP N N 118.223 . 1 997 99 99 GLU H H 8.39 . 1 998 99 99 GLU HA H 4.276 . 1 999 99 99 GLU HB2 H 1.954 . 1 1000 99 99 GLU HB3 H 1.954 . 1 1001 99 99 GLU HG2 H 2.205 . 1 1002 99 99 GLU HG3 H 2.205 . 1 1003 99 99 GLU C C 176.657 . 1 1004 99 99 GLU CA C 56.742 . 1 1005 99 99 GLU CB C 30.459 . 1 1006 99 99 GLU CG C 36.132 . 1 1007 99 99 GLU N N 118.498 . 1 1008 100 100 GLY H H 8.194 . 1 1009 100 100 GLY HA2 H 3.973 . 1 1010 100 100 GLY HA3 H 3.973 . 1 1011 100 100 GLY C C 172.071 . 1 1012 100 100 GLY CA C 44.748 . 1 1013 100 100 GLY N N 107.268 . 1 1014 101 101 PRO HA H 4.901 . 1 1015 101 101 PRO HB2 H 2.042 . 1 1016 101 101 PRO HB3 H 2.042 . 1 1017 101 101 PRO HG2 H 2.232 . 1 1018 101 101 PRO HG3 H 2.232 . 1 1019 101 101 PRO HD2 H 3.919 . 1 1020 101 101 PRO HD3 H 3.919 . 1 1021 101 101 PRO CA C 63.028 . 1 1022 101 101 PRO CB C 32.284 . 1 1023 101 101 PRO CG C 26.789 . 1 1024 101 101 PRO CD C 55.849 . 1 1025 102 102 GLY H H 7.235 . 1 1026 102 102 GLY HA2 H 4.026 . 1 1027 102 102 GLY HA3 H 4.026 . 1 1028 102 102 GLY C C 172.868 . 1 1029 102 102 GLY CA C 45.408 . 1 1030 102 102 GLY N N 109.904 . 1 1031 103 103 HIS H H 7.784 . 1 1032 103 103 HIS C C 172.271 . 1 1033 103 103 HIS CA C 58.855 . 1 1034 103 103 HIS CB C 32.976 . 1 1035 103 103 HIS N N 111.606 . 1 1036 104 104 HIS HA H 4.602 . 1 1037 104 104 HIS HB2 H 3.033 . 1 1038 104 104 HIS HB3 H 3.033 . 1 1039 104 104 HIS C C 174.72 . 1 1040 104 104 HIS CA C 56.38 . 1 1041 104 104 HIS CB C 30.93 . 1 1042 105 105 HIS H H 8.14 . 1 1043 105 105 HIS C C 174.027 . 1 1044 105 105 HIS CA C 54.172 . 1 1045 105 105 HIS CB C 32.704 . 1 1046 105 105 HIS N N 122.047 . 1 1047 107 107 PRO HA H 4.372 . 1 1048 107 107 PRO HB2 H 2.219 . 1 1049 107 107 PRO HB3 H 2.219 . 1 1050 107 107 PRO HG2 H 1.973 . 1 1051 107 107 PRO HG3 H 1.973 . 1 1052 107 107 PRO HD2 H 3.609 . 1 1053 107 107 PRO HD3 H 3.609 . 1 1054 107 107 PRO C C 177.377 . 1 1055 107 107 PRO CA C 63.437 . 1 1056 107 107 PRO CB C 31.835 . 1 1057 107 107 PRO CG C 27.552 . 1 1058 107 107 PRO CD C 50.558 . 1 1059 108 108 GLY H H 8.417 . 1 1060 108 108 GLY HA2 H 3.939 . 1 1061 108 108 GLY HA3 H 3.939 . 1 1062 108 108 GLY C C 174.164 . 1 1063 108 108 GLY CA C 45.242 . 1 1064 108 108 GLY N N 107.093 . 1 1065 109 109 LEU H H 8.063 . 1 1066 109 109 LEU HA H 4.324 . 1 1067 109 109 LEU HB2 H 1.599 . 1 1068 109 109 LEU HB3 H 1.599 . 1 1069 109 109 LEU HG H 1.469 . 1 1070 109 109 LEU HD1 H 0.866 . 1 1071 109 109 LEU HD2 H 0.866 . 1 1072 109 109 LEU C C 177.933 . 1 1073 109 109 LEU CA C 55.522 . 1 1074 109 109 LEU CB C 42.474 . 1 1075 109 109 LEU CG C 27.443 . 1 1076 109 109 LEU CD1 C 24.676 . 1 1077 109 109 LEU CD2 C 24.676 . 1 1078 109 109 LEU N N 119.399 . 1 1079 110 110 GLY H H 8.405 . 1 1080 110 110 GLY CA C 45.091 . 1 1081 110 110 GLY N N 107.595 . 1 1082 111 111 GLU HA H 4.004 . 1 1083 111 111 GLU HB2 H 2.035 . 1 1084 111 111 GLU HB3 H 2.035 . 1 1085 111 111 GLU HG2 H 2.183 . 1 1086 111 111 GLU HG3 H 2.183 . 1 1087 111 111 GLU C C 175.642 . 1 1088 111 111 GLU CA C 56.679 . 1 1089 111 111 GLU CB C 30.603 . 1 1090 111 111 GLU CG C 36.174 . 1 1091 112 112 GLY H H 7.876 . 1 1092 112 112 GLY HA2 H 3.96 . 1 1093 112 112 GLY HA3 H 3.96 . 1 1094 112 112 GLY C C 172.985 . 1 1095 112 112 GLY CA C 45.596 . 1 1096 112 112 GLY N N 113.834 . 1 1097 113 113 THR H H 7.654 . 1 1098 113 113 THR C C 172.23 . 1 1099 113 113 THR CA C 58.819 . 1 1100 113 113 THR CB C 70.606 . 1 1101 113 113 THR N N 111.277 . 1 stop_ save_