data_27432 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the cross-linked dimer of the SLy1 SAM domain S320C mutant ; _BMRB_accession_number 27432 _BMRB_flat_file_name bmr27432.str _Entry_type original _Submission_date 2018-03-21 _Accession_date 2018-03-21 _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 Kukuk Laura K. . 2 Dingley Andrew J. . 3 Koenig Bernd W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 412 "13C chemical shifts" 316 "15N chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-01-25 original BMRB . stop_ _Original_release_date 2018-03-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the SLy1 SAM homodimer reveals a new interface for SAM domain self-association. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30631134 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kukuk Laura . . 2 Dingley Andrew J. . 3 Granzin Joachim . . 4 Nagel-Steger Luitgard . . 5 Thiagarajan-Rosenkranz Pallavi . . 6 Ciupka Daniel . . 7 Hanel Karen . . 8 Batra-Safferling Renu . . 9 Pacheco Victor . . 10 Stoldt Matthias . . 11 Pfeffer Klaus . . 12 Beer-Hammer Sandra . . 13 Willbold Dieter . . 14 Koenig Bernd W. . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific reports' _Journal_volume 9 _Journal_issue 1 _Journal_ISSN 2045-2322 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 54 _Page_last 54 _Year 2019 _Details . loop_ _Keyword SAM SASH3 Sly1 homodimer 'solution NMR' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SLy1 SAM dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SAM A' $Sly1_SAM 'SAM B' $Sly1_SAM stop_ _System_molecular_weight 15881.8268 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Sly1_SAM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sly1_SAM _Molecular_mass 7940.9134 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Scaffold protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; GPKTLHELLERIGLEEHTST LLLNGYQTLEDFKELRETHL NELNIMDPQHRAKLLTAAEL LLDYDTGCE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 253 GLY 2 254 PRO 3 255 LYS 4 256 THR 5 257 LEU 6 258 HIS 7 259 GLU 8 260 LEU 9 261 LEU 10 262 GLU 11 263 ARG 12 264 ILE 13 265 GLY 14 266 LEU 15 267 GLU 16 268 GLU 17 269 HIS 18 270 THR 19 271 SER 20 272 THR 21 273 LEU 22 274 LEU 23 275 LEU 24 276 ASN 25 277 GLY 26 278 TYR 27 279 GLN 28 280 THR 29 281 LEU 30 282 GLU 31 283 ASP 32 284 PHE 33 285 LYS 34 286 GLU 35 287 LEU 36 288 ARG 37 289 GLU 38 290 THR 39 291 HIS 40 292 LEU 41 293 ASN 42 294 GLU 43 295 LEU 44 296 ASN 45 297 ILE 46 298 MET 47 299 ASP 48 300 PRO 49 301 GLN 50 302 HIS 51 303 ARG 52 304 ALA 53 305 LYS 54 306 LEU 55 307 LEU 56 308 THR 57 309 ALA 58 310 ALA 59 311 GLU 60 312 LEU 61 313 LEU 62 314 LEU 63 315 ASP 64 316 TYR 65 317 ASP 66 318 THR 67 319 GLY 68 320 CYS 69 321 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP Q8K352 SASH3 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Sly1_SAM 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 $Sly1_SAM 'recombinant technology' 'Escherichia coli' Escherichia coli 'E. coli BL21 (DE3)' pGEX-6p-2_SLYSAM_sh_C 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 $Sly1_SAM 1.4 mM '[U-13C; U-15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' EDTA 0.2 mM 'natural abundance' 'sodium azide' 0.03 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Sly1_SAM 0.8 mM '[U-13C; U-15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' EDTA 0.2 mM 'natural abundance' 'sodium azide' 0.03 % 'natural abundance' 'Sly1 SAM' 0.8 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3.2 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' processing stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'visualization of spectra' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance_600_MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_Bruker_Avance_700_MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_SAMsh_Standard _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.098 . M pH 6.4 . pH pressure 1 . atm temperature 308 . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $SAMsh_Standard _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'SAM 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 1 254 2 PRO HA H 4.475 0.002 1 2 254 2 PRO HB2 H 2.058 . 2 3 254 2 PRO HB3 H 1.859 . 2 4 254 2 PRO HG2 H 1.826 . 2 5 254 2 PRO HG3 H 1.938 . 2 6 254 2 PRO HD2 H 3.424 0.003 1 7 254 2 PRO HD3 H 3.424 0.003 1 8 254 2 PRO C C 176.528 . 1 9 254 2 PRO CA C 62.831 . 1 10 254 2 PRO CB C 31.994 0.008 1 11 254 2 PRO CG C 27.209 0.02 1 12 254 2 PRO CD C 49.065 . 1 13 255 3 LYS H H 8.942 0.001 1 14 255 3 LYS HA H 4.491 . 1 15 255 3 LYS HB2 H 1.907 . 2 16 255 3 LYS HB3 H 2.009 . 2 17 255 3 LYS HG2 H 1.556 . 2 18 255 3 LYS HG3 H 1.617 . 2 19 255 3 LYS HD2 H 1.696 . 1 20 255 3 LYS HD3 H 1.696 . 1 21 255 3 LYS HE2 H 3.044 . 1 22 255 3 LYS HE3 H 3.044 . 1 23 255 3 LYS C C 176.910 . 1 24 255 3 LYS CA C 56.551 . 1 25 255 3 LYS CB C 34.119 0.001 1 26 255 3 LYS CG C 24.971 0.004 1 27 255 3 LYS CD C 28.669 . 1 28 255 3 LYS CE C 42.295 . 1 29 255 3 LYS N N 120.338 0.006 1 30 256 4 THR H H 7.418 0.002 1 31 256 4 THR HA H 4.733 . 1 32 256 4 THR HB H 4.636 . 1 33 256 4 THR HG2 H 1.267 . 1 34 256 4 THR C C 174.398 . 1 35 256 4 THR CA C 58.961 . 1 36 256 4 THR CB C 72.926 . 1 37 256 4 THR CG2 C 21.814 . 1 38 256 4 THR N N 107.285 0.0 1 39 257 5 LEU H H 8.897 0.001 1 40 257 5 LEU HA H 3.833 . 1 41 257 5 LEU HB2 H 1.107 . 2 42 257 5 LEU HB3 H 1.675 . 2 43 257 5 LEU HG H 1.324 . 1 44 257 5 LEU HD1 H 0.762 0.001 2 45 257 5 LEU HD2 H 0.474 0.002 2 46 257 5 LEU C C 177.932 . 1 47 257 5 LEU CA C 57.951 . 1 48 257 5 LEU CB C 41.897 0.003 1 49 257 5 LEU CG C 27.071 . 1 50 257 5 LEU CD1 C 25.840 . 2 51 257 5 LEU CD2 C 23.996 . 2 52 257 5 LEU N N 122.546 0.013 1 53 258 6 HIS H H 8.687 0.0 1 54 258 6 HIS HA H 4.016 . 1 55 258 6 HIS HB2 H 3.097 0.0 2 56 258 6 HIS HB3 H 3.183 0.007 2 57 258 6 HIS HD2 H 7.255 0.001 1 58 258 6 HIS HE1 H 8.118 0.008 1 59 258 6 HIS C C 176.958 . 1 60 258 6 HIS CA C 60.180 . 1 61 258 6 HIS CB C 29.183 0.002 1 62 258 6 HIS CD2 C 119.843 0.144 1 63 258 6 HIS CE1 C 137.691 0.012 1 64 258 6 HIS N N 116.303 0.006 1 65 259 7 GLU H H 7.597 0.001 1 66 259 7 GLU HA H 3.962 . 1 67 259 7 GLU HB2 H 2.046 . 1 68 259 7 GLU HB3 H 2.046 . 1 69 259 7 GLU HG2 H 2.323 . 2 70 259 7 GLU HG3 H 2.199 . 2 71 259 7 GLU C C 178.808 . 1 72 259 7 GLU CA C 59.035 . 1 73 259 7 GLU CB C 30.507 . 1 74 259 7 GLU CG C 36.868 0.009 1 75 259 7 GLU N N 117.887 0.009 1 76 260 8 LEU H H 7.606 0.0 1 77 260 8 LEU HA H 3.810 . 1 78 260 8 LEU HB2 H 1.792 . 2 79 260 8 LEU HB3 H 1.297 . 2 80 260 8 LEU HG H 1.220 . 1 81 260 8 LEU HD1 H 0.296 0.004 2 82 260 8 LEU HD2 H 0.704 0.001 2 83 260 8 LEU C C 177.542 . 1 84 260 8 LEU CA C 58.515 . 1 85 260 8 LEU CB C 41.499 0.014 1 86 260 8 LEU CG C 27.408 . 1 87 260 8 LEU CD1 C 25.565 . 2 88 260 8 LEU CD2 C 24.623 . 2 89 260 8 LEU N N 120.538 0.005 1 90 261 9 LEU H H 8.049 0.001 1 91 261 9 LEU HA H 3.675 . 1 92 261 9 LEU HB2 H 0.851 . 2 93 261 9 LEU HB3 H 1.639 . 2 94 261 9 LEU HG H 1.552 . 1 95 261 9 LEU HD1 H 0.477 0.001 2 96 261 9 LEU HD2 H 0.707 . 2 97 261 9 LEU C C 179.422 . 1 98 261 9 LEU CA C 57.668 . 1 99 261 9 LEU CB C 40.055 0.004 1 100 261 9 LEU CG C 27.009 . 1 101 261 9 LEU CD1 C 21.919 . 2 102 261 9 LEU CD2 C 26.398 . 2 103 261 9 LEU N N 115.792 0.015 1 104 262 10 GLU H H 8.092 0.002 1 105 262 10 GLU HA H 4.020 . 1 106 262 10 GLU HB2 H 1.976 . 1 107 262 10 GLU HB3 H 1.976 . 1 108 262 10 GLU HG2 H 2.117 . 2 109 262 10 GLU HG3 H 2.239 . 2 110 262 10 GLU C C 179.999 . 1 111 262 10 GLU CA C 59.340 . 1 112 262 10 GLU CB C 29.588 . 1 113 262 10 GLU CG C 36.339 0.007 1 114 262 10 GLU N N 118.645 0.018 1 115 263 11 ARG H H 7.924 0.002 1 116 263 11 ARG HA H 4.071 . 1 117 263 11 ARG HB2 H 2.049 . 1 118 263 11 ARG HB3 H 2.049 . 1 119 263 11 ARG HG2 H 1.714 . 2 120 263 11 ARG HG3 H 1.770 . 2 121 263 11 ARG HD2 H 3.226 . 2 122 263 11 ARG HD3 H 3.139 . 2 123 263 11 ARG C C 178.060 . 1 124 263 11 ARG CA C 58.395 . 1 125 263 11 ARG CB C 29.670 . 1 126 263 11 ARG CG C 26.837 0.009 1 127 263 11 ARG CD C 42.849 0.012 1 128 263 11 ARG N N 120.110 0.013 1 129 264 12 ILE H H 7.291 0.002 1 130 264 12 ILE HA H 4.676 . 1 131 264 12 ILE HB H 2.271 . 1 132 264 12 ILE HG12 H 1.165 . 2 133 264 12 ILE HG13 H 1.630 . 2 134 264 12 ILE HG2 H 0.893 . 1 135 264 12 ILE HD1 H 0.663 . 1 136 264 12 ILE C C 175.365 . 1 137 264 12 ILE CA C 60.504 . 1 138 264 12 ILE CB C 37.794 . 1 139 264 12 ILE CG1 C 24.938 0.003 1 140 264 12 ILE CG2 C 17.209 . 1 141 264 12 ILE CD1 C 14.304 . 1 142 264 12 ILE N N 106.835 0.006 1 143 265 13 GLY H H 7.544 0.0 1 144 265 13 GLY HA2 H 4.098 . 2 145 265 13 GLY HA3 H 3.961 . 2 146 265 13 GLY C C 175.953 . 1 147 265 13 GLY CA C 47.042 0.001 1 148 265 13 GLY N N 110.193 0.008 1 149 266 14 LEU H H 8.301 0.0 1 150 266 14 LEU HA H 4.751 . 1 151 266 14 LEU HB2 H 1.232 0.002 2 152 266 14 LEU HB3 H 1.885 0.003 2 153 266 14 LEU HG H 1.435 0.004 1 154 266 14 LEU HD1 H 0.378 0.01 2 155 266 14 LEU HD2 H 0.839 0.006 2 156 266 14 LEU C C 176.262 . 1 157 266 14 LEU CA C 52.964 . 1 158 266 14 LEU CB C 42.672 0.006 1 159 266 14 LEU CG C 25.623 . 1 160 266 14 LEU CD1 C 22.044 . 2 161 266 14 LEU CD2 C 27.954 . 2 162 266 14 LEU N N 119.598 0.001 1 163 267 15 GLU H H 9.316 0.007 1 164 267 15 GLU HA H 3.815 . 1 165 267 15 GLU HB2 H 1.921 . 2 166 267 15 GLU HB3 H 1.978 . 2 167 267 15 GLU HG2 H 2.242 . 2 168 267 15 GLU HG3 H 2.263 . 2 169 267 15 GLU C C 178.625 . 1 170 267 15 GLU CA C 59.654 . 1 171 267 15 GLU CB C 28.594 0.003 1 172 267 15 GLU CG C 35.872 0.001 1 173 267 15 GLU N N 121.610 0.003 1 174 268 16 GLU H H 9.205 0.001 1 175 268 16 GLU HA H 4.256 . 1 176 268 16 GLU HB2 H 1.763 . 2 177 268 16 GLU HB3 H 2.035 . 2 178 268 16 GLU HG2 H 1.444 0.005 2 179 268 16 GLU HG3 H 1.147 0.006 2 180 268 16 GLU C C 176.826 . 1 181 268 16 GLU CA C 58.398 . 1 182 268 16 GLU CB C 28.964 0.047 1 183 268 16 GLU CG C 34.630 0.001 1 184 268 16 GLU N N 121.027 0.005 1 185 269 17 HIS H H 7.715 0.004 1 186 269 17 HIS HA H 5.076 . 1 187 269 17 HIS HB2 H 3.307 0.005 2 188 269 17 HIS HB3 H 2.786 0.006 2 189 269 17 HIS HD2 H 6.675 0.004 1 190 269 17 HIS HE1 H 7.992 0.003 1 191 269 17 HIS C C 175.300 . 1 192 269 17 HIS CA C 56.403 . 1 193 269 17 HIS CB C 30.960 0.006 1 194 269 17 HIS CD2 C 117.145 0.125 1 195 269 17 HIS CE1 C 139.906 0.036 1 196 269 17 HIS N N 117.729 0.005 1 197 270 18 THR H H 7.967 0.001 1 198 270 18 THR HA H 4.260 . 1 199 270 18 THR HB H 3.537 . 1 200 270 18 THR HG2 H 1.112 0.002 1 201 270 18 THR C C 175.875 . 1 202 270 18 THR CA C 68.638 . 1 203 270 18 THR CB C 68.435 . 1 204 270 18 THR CG2 C 21.773 . 1 205 270 18 THR N N 117.681 0.017 1 206 271 19 SER H H 8.665 0.003 1 207 271 19 SER HA H 4.136 . 1 208 271 19 SER HB2 H 3.977 . 2 209 271 19 SER HB3 H 3.944 . 2 210 271 19 SER C C 175.898 . 1 211 271 19 SER CA C 62.374 . 1 212 271 19 SER CB C 62.217 0.002 1 213 271 19 SER N N 115.249 0.018 1 214 272 20 THR H H 7.882 0.0 1 215 272 20 THR HA H 3.933 . 1 216 272 20 THR HB H 4.321 . 1 217 272 20 THR HG2 H 1.357 . 1 218 272 20 THR C C 176.532 . 1 219 272 20 THR CA C 66.133 . 1 220 272 20 THR CB C 68.667 . 1 221 272 20 THR CG2 C 22.775 . 1 222 272 20 THR N N 118.177 0.002 1 223 273 21 LEU H H 7.977 0.003 1 224 273 21 LEU HA H 4.133 0.007 1 225 273 21 LEU HB2 H 2.001 0.005 2 226 273 21 LEU HB3 H 1.816 0.003 2 227 273 21 LEU HD1 H 0.603 0.003 2 228 273 21 LEU HD2 H 0.837 0.001 2 229 273 21 LEU C C 178.540 . 1 230 273 21 LEU CA C 59.621 . 1 231 273 21 LEU CB C 40.378 0.009 1 232 273 21 LEU CD1 C 23.984 . 2 233 273 21 LEU CD2 C 26.671 . 2 234 273 21 LEU N N 121.954 0.008 1 235 274 22 LEU H H 8.500 0.002 1 236 274 22 LEU HA H 4.078 . 1 237 274 22 LEU HB2 H 1.889 . 2 238 274 22 LEU HB3 H 1.622 . 2 239 274 22 LEU HG H 1.884 . 1 240 274 22 LEU HD1 H 1.028 . 2 241 274 22 LEU HD2 H 0.946 . 2 242 274 22 LEU C C 181.396 . 1 243 274 22 LEU CA C 58.718 . 1 244 274 22 LEU CB C 42.333 0.002 1 245 274 22 LEU CG C 27.390 . 1 246 274 22 LEU CD1 C 24.021 . 2 247 274 22 LEU CD2 C 25.511 . 2 248 274 22 LEU N N 120.894 0.006 1 249 275 23 LEU H H 8.452 0.001 1 250 275 23 LEU HA H 4.182 . 1 251 275 23 LEU HB2 H 1.645 . 2 252 275 23 LEU HB3 H 1.860 . 2 253 275 23 LEU HG H 1.837 . 1 254 275 23 LEU HD1 H 0.903 . 2 255 275 23 LEU HD2 H 0.906 . 2 256 275 23 LEU C C 178.053 . 1 257 275 23 LEU CA C 56.893 . 1 258 275 23 LEU CB C 42.072 0.003 1 259 275 23 LEU CG C 27.133 . 1 260 275 23 LEU CD1 C 24.675 . 2 261 275 23 LEU CD2 C 23.379 . 2 262 275 23 LEU N N 118.340 0.017 1 263 276 24 ASN H H 7.435 0.001 1 264 276 24 ASN HA H 4.881 . 1 265 276 24 ASN HB2 H 3.121 0.004 2 266 276 24 ASN HB3 H 2.770 0.003 2 267 276 24 ASN HD21 H 7.347 0.0 1 268 276 24 ASN HD22 H 8.559 0.002 1 269 276 24 ASN C C 173.916 . 1 270 276 24 ASN CA C 53.782 . 1 271 276 24 ASN CB C 40.766 0.003 1 272 276 24 ASN CG C 178.335 0.001 1 273 276 24 ASN N N 115.641 0.006 1 274 276 24 ASN ND2 N 116.873 0.341 1 275 277 25 GLY H H 7.678 0.002 1 276 277 25 GLY HA2 H 4.050 . 2 277 277 25 GLY HA3 H 3.602 . 2 278 277 25 GLY C C 173.936 . 1 279 277 25 GLY CA C 45.873 0.006 1 280 277 25 GLY N N 104.378 0.01 1 281 278 26 TYR H H 8.244 0.002 1 282 278 26 TYR HA H 4.464 0.02 1 283 278 26 TYR HB2 H 2.980 0.006 2 284 278 26 TYR HB3 H 2.462 0.005 2 285 278 26 TYR HD1 H 6.806 0.001 1 286 278 26 TYR HD2 H 6.806 0.001 1 287 278 26 TYR HE1 H 6.527 0.001 1 288 278 26 TYR HE2 H 6.527 0.001 1 289 278 26 TYR C C 172.757 . 1 290 278 26 TYR CA C 57.220 . 1 291 278 26 TYR CB C 37.661 0.01 1 292 278 26 TYR CD1 C 132.765 0.043 1 293 278 26 TYR CD2 C 132.765 0.043 1 294 278 26 TYR CE1 C 118.174 0.038 1 295 278 26 TYR CE2 C 118.174 0.038 1 296 278 26 TYR N N 121.341 0.001 1 297 279 27 GLN H H 8.627 0.007 1 298 279 27 GLN HA H 4.545 . 1 299 279 27 GLN HB2 H 2.218 . 2 300 279 27 GLN HB3 H 2.096 . 2 301 279 27 GLN HG2 H 2.339 . 2 302 279 27 GLN HG3 H 2.286 . 2 303 279 27 GLN HE21 H 6.793 0.001 1 304 279 27 GLN HE22 H 7.462 0.0 1 305 279 27 GLN C C 176.892 . 1 306 279 27 GLN CA C 56.891 . 1 307 279 27 GLN CB C 31.501 0.002 1 308 279 27 GLN CG C 34.563 0.002 1 309 279 27 GLN CD C 179.982 0.008 1 310 279 27 GLN N N 117.825 0.007 1 311 279 27 GLN NE2 N 111.221 0.253 1 312 280 28 THR H H 8.464 0.003 1 313 280 28 THR HA H 4.931 . 1 314 280 28 THR HB H 4.781 . 1 315 280 28 THR HG2 H 1.294 . 1 316 280 28 THR C C 175.607 . 1 317 280 28 THR CA C 59.261 . 1 318 280 28 THR CB C 73.264 . 1 319 280 28 THR CG2 C 21.566 . 1 320 280 28 THR N N 109.471 0.016 1 321 281 29 LEU H H 8.908 0.002 1 322 281 29 LEU HA H 4.024 0.003 1 323 281 29 LEU HB2 H 1.828 . 2 324 281 29 LEU HB3 H 1.418 . 2 325 281 29 LEU HG H 1.505 . 1 326 281 29 LEU HD1 H 0.710 0.004 2 327 281 29 LEU HD2 H 0.602 . 2 328 281 29 LEU C C 178.306 . 1 329 281 29 LEU CA C 58.073 . 1 330 281 29 LEU CB C 40.810 0.003 1 331 281 29 LEU CG C 27.667 . 1 332 281 29 LEU CD1 C 25.510 . 2 333 281 29 LEU CD2 C 23.572 . 2 334 281 29 LEU N N 120.477 0.016 1 335 282 30 GLU H H 8.037 0.002 1 336 282 30 GLU HA H 3.969 . 1 337 282 30 GLU HB2 H 2.039 . 1 338 282 30 GLU HB3 H 2.039 . 1 339 282 30 GLU HG2 H 2.408 . 2 340 282 30 GLU HG3 H 2.316 . 2 341 282 30 GLU C C 179.057 . 1 342 282 30 GLU CA C 59.926 . 1 343 282 30 GLU CB C 29.010 . 1 344 282 30 GLU CG C 36.581 0.0 1 345 282 30 GLU N N 117.124 0.019 1 346 283 31 ASP H H 7.657 0.013 1 347 283 31 ASP HA H 4.447 0.02 1 348 283 31 ASP HB2 H 2.970 0.016 2 349 283 31 ASP HB3 H 3.042 0.0 2 350 283 31 ASP C C 178.774 . 1 351 283 31 ASP CA C 57.038 . 1 352 283 31 ASP CB C 42.351 0.004 1 353 283 31 ASP N N 118.206 0.001 1 354 284 32 PHE H H 8.034 0.001 1 355 284 32 PHE HA H 3.958 0.003 1 356 284 32 PHE HB2 H 3.006 0.013 2 357 284 32 PHE HB3 H 3.203 0.002 2 358 284 32 PHE HD1 H 6.782 0.001 1 359 284 32 PHE HD2 H 6.782 0.001 1 360 284 32 PHE HE1 H 6.883 0.003 1 361 284 32 PHE HE2 H 6.883 0.003 1 362 284 32 PHE HZ H 7.068 0.003 1 363 284 32 PHE C C 175.028 . 1 364 284 32 PHE CA C 61.193 . 1 365 284 32 PHE CB C 40.545 0.001 1 366 284 32 PHE CD1 C 131.392 0.153 1 367 284 32 PHE CD2 C 131.392 0.153 1 368 284 32 PHE CE1 C 130.267 0.094 1 369 284 32 PHE CE2 C 130.267 0.094 1 370 284 32 PHE CZ C 129.142 0.03 1 371 284 32 PHE N N 119.895 0.001 1 372 285 33 LYS H H 7.606 0.0 1 373 285 33 LYS HA H 3.924 0.0 1 374 285 33 LYS HB2 H 1.905 . 2 375 285 33 LYS HB3 H 1.971 . 2 376 285 33 LYS HG2 H 1.516 . 2 377 285 33 LYS HG3 H 1.740 . 2 378 285 33 LYS HD2 H 1.741 . 1 379 285 33 LYS HD3 H 1.741 . 1 380 285 33 LYS HE2 H 3.030 . 2 381 285 33 LYS HE3 H 2.906 . 2 382 285 33 LYS C C 176.299 . 1 383 285 33 LYS CA C 58.898 . 1 384 285 33 LYS CB C 32.996 0.001 1 385 285 33 LYS CG C 25.584 0.023 1 386 285 33 LYS CD C 30.288 . 1 387 285 33 LYS CE C 42.190 0.007 1 388 285 33 LYS N N 113.893 0.008 1 389 286 34 GLU H H 7.152 0.0 1 390 286 34 GLU HA H 4.258 0.004 1 391 286 34 GLU HB2 H 2.333 . 2 392 286 34 GLU HB3 H 1.973 0.004 2 393 286 34 GLU HG2 H 2.453 0.004 2 394 286 34 GLU HG3 H 2.234 . 2 395 286 34 GLU C C 176.250 . 1 396 286 34 GLU CA C 55.574 . 1 397 286 34 GLU CB C 29.794 0.001 1 398 286 34 GLU CG C 35.866 0.004 1 399 286 34 GLU N N 115.137 0.01 1 400 287 35 LEU H H 7.323 0.001 1 401 287 35 LEU HA H 3.783 0.004 1 402 287 35 LEU HB2 H 1.017 0.008 1 403 287 35 LEU HB3 H 1.017 0.008 1 404 287 35 LEU HG H 1.215 . 1 405 287 35 LEU HD1 H 0.156 0.009 2 406 287 35 LEU HD2 H 0.162 0.013 2 407 287 35 LEU C C 176.051 . 1 408 287 35 LEU CA C 56.945 . 1 409 287 35 LEU CB C 42.785 . 1 410 287 35 LEU CG C 26.317 . 1 411 287 35 LEU CD1 C 24.279 . 2 412 287 35 LEU CD2 C 25.588 . 2 413 287 35 LEU N N 121.537 0.007 1 414 288 36 ARG H H 9.616 0.011 1 415 288 36 ARG HA H 4.620 . 1 416 288 36 ARG HB2 H 2.089 . 2 417 288 36 ARG HB3 H 1.744 0.015 2 418 288 36 ARG HG2 H 1.775 0.015 1 419 288 36 ARG HG3 H 1.775 0.015 1 420 288 36 ARG HD2 H 3.361 0.004 2 421 288 36 ARG HD3 H 3.167 0.003 2 422 288 36 ARG C C 177.141 . 1 423 288 36 ARG CA C 53.203 . 1 424 288 36 ARG CB C 33.768 0.002 1 425 288 36 ARG CG C 26.770 . 1 426 288 36 ARG CD C 42.983 0.002 1 427 288 36 ARG N N 125.994 0.004 1 428 289 37 GLU H H 9.024 0.001 1 429 289 37 GLU HA H 3.694 . 1 430 289 37 GLU HB2 H 1.970 . 2 431 289 37 GLU HB3 H 2.074 . 2 432 289 37 GLU HG2 H 2.251 . 1 433 289 37 GLU HG3 H 2.251 . 1 434 289 37 GLU C C 178.122 . 1 435 289 37 GLU CA C 61.212 . 1 436 289 37 GLU CB C 29.383 0.003 1 437 289 37 GLU CG C 36.930 . 1 438 289 37 GLU N N 121.532 0.002 1 439 290 38 THR H H 7.701 0.001 1 440 290 38 THR HA H 3.936 . 1 441 290 38 THR HB H 3.959 . 1 442 290 38 THR HG2 H 1.065 . 1 443 290 38 THR C C 176.394 . 1 444 290 38 THR CA C 64.788 . 1 445 290 38 THR CB C 68.074 . 1 446 290 38 THR CG2 C 21.527 . 1 447 290 38 THR N N 108.477 0.015 1 448 291 39 HIS H H 7.263 0.0 1 449 291 39 HIS HA H 4.410 0.0 1 450 291 39 HIS HB2 H 3.178 0.008 1 451 291 39 HIS HB3 H 3.178 0.008 1 452 291 39 HIS HD2 H 7.170 0.001 1 453 291 39 HIS HE1 H 7.724 0.003 1 454 291 39 HIS C C 178.282 . 1 455 291 39 HIS CA C 59.166 . 1 456 291 39 HIS CB C 31.619 . 1 457 291 39 HIS CD2 C 117.026 0.181 1 458 291 39 HIS CE1 C 138.108 0.013 1 459 291 39 HIS N N 121.181 0.002 1 460 292 40 LEU H H 7.529 0.0 1 461 292 40 LEU HA H 3.872 . 1 462 292 40 LEU HB2 H 2.006 . 2 463 292 40 LEU HB3 H 1.547 . 2 464 292 40 LEU HG H 1.741 . 1 465 292 40 LEU HD1 H 0.693 . 1 466 292 40 LEU C C 178.578 . 1 467 292 40 LEU CA C 58.190 . 1 468 292 40 LEU CB C 40.200 0.007 1 469 292 40 LEU CG C 26.892 . 1 470 292 40 LEU CD1 C 23.941 . 1 471 292 40 LEU N N 116.033 0.017 1 472 293 41 ASN H H 7.836 0.001 1 473 293 41 ASN HA H 4.403 . 1 474 293 41 ASN HB2 H 3.153 . 2 475 293 41 ASN HB3 H 2.931 . 2 476 293 41 ASN HD21 H 7.196 0.002 1 477 293 41 ASN HD22 H 7.759 0.0 1 478 293 41 ASN C C 178.924 . 1 479 293 41 ASN CA C 55.851 . 1 480 293 41 ASN CB C 36.828 0.0 1 481 293 41 ASN CG C 176.300 0.012 1 482 293 41 ASN N N 116.952 0.009 1 483 293 41 ASN ND2 N 111.965 0.256 1 484 294 42 GLU H H 7.744 0.0 1 485 294 42 GLU HA H 4.057 . 1 486 294 42 GLU HB2 H 2.261 . 2 487 294 42 GLU HB3 H 2.172 . 2 488 294 42 GLU HG2 H 2.361 . 2 489 294 42 GLU HG3 H 2.466 . 2 490 294 42 GLU C C 178.080 . 1 491 294 42 GLU CA C 59.022 . 1 492 294 42 GLU CB C 29.339 0.003 1 493 294 42 GLU CG C 36.199 0.001 1 494 294 42 GLU N N 121.693 0.007 1 495 295 43 LEU H H 7.771 0.002 1 496 295 43 LEU HA H 4.140 . 1 497 295 43 LEU HB2 H 1.593 . 2 498 295 43 LEU HB3 H 1.526 . 2 499 295 43 LEU HG H 1.916 . 1 500 295 43 LEU HD1 H 0.632 0.004 2 501 295 43 LEU HD2 H 0.846 0.006 2 502 295 43 LEU C C 175.720 . 1 503 295 43 LEU CA C 55.065 . 1 504 295 43 LEU CB C 42.321 0.002 1 505 295 43 LEU CG C 26.872 . 1 506 295 43 LEU CD1 C 25.346 . 2 507 295 43 LEU CD2 C 23.507 . 2 508 295 43 LEU N N 117.385 0.012 1 509 296 44 ASN H H 7.913 0.0 1 510 296 44 ASN HA H 4.242 . 1 511 296 44 ASN HB2 H 3.272 . 2 512 296 44 ASN HB3 H 2.636 . 2 513 296 44 ASN HD21 H 7.465 0.001 1 514 296 44 ASN HD22 H 6.681 0.001 1 515 296 44 ASN C C 174.445 . 1 516 296 44 ASN CA C 54.275 . 1 517 296 44 ASN CB C 37.630 0.001 1 518 296 44 ASN CG C 178.093 0.005 1 519 296 44 ASN N N 115.963 0.003 1 520 296 44 ASN ND2 N 110.759 0.243 1 521 297 45 ILE H H 7.854 0.004 1 522 297 45 ILE HA H 4.101 . 1 523 297 45 ILE HB H 1.548 . 1 524 297 45 ILE HG12 H 1.410 . 2 525 297 45 ILE HG13 H 0.579 . 2 526 297 45 ILE HG2 H 0.571 . 1 527 297 45 ILE HD1 H 0.374 0.011 1 528 297 45 ILE C C 174.305 . 1 529 297 45 ILE CA C 61.452 . 1 530 297 45 ILE CB C 37.046 . 1 531 297 45 ILE CG1 C 26.682 0.002 1 532 297 45 ILE CG2 C 16.130 . 1 533 297 45 ILE CD1 C 12.834 . 1 534 297 45 ILE N N 120.320 0.004 1 535 298 46 MET H H 7.784 0.001 1 536 298 46 MET HA H 4.607 . 1 537 298 46 MET HB2 H 2.157 . 2 538 298 46 MET HB3 H 1.946 . 2 539 298 46 MET HG2 H 2.698 . 2 540 298 46 MET HG3 H 2.257 . 2 541 298 46 MET HE H 2.048 . 1 542 298 46 MET C C 177.217 . 1 543 298 46 MET CA C 54.113 . 1 544 298 46 MET CB C 32.099 0.002 1 545 298 46 MET CG C 32.134 0.002 1 546 298 46 MET CE C 16.389 . 1 547 298 46 MET N N 120.753 0.021 1 548 299 47 ASP H H 8.160 0.003 1 549 299 47 ASP HA H 4.648 . 1 550 299 47 ASP HB2 H 2.329 0.002 2 551 299 47 ASP HB3 H 2.159 0.001 2 552 299 47 ASP CA C 52.806 . 1 553 299 47 ASP CB C 41.865 0.002 1 554 299 47 ASP N N 123.990 0.01 1 555 300 48 PRO HA H 4.118 . 1 556 300 48 PRO HB2 H 1.959 . 2 557 300 48 PRO HB3 H 2.405 . 2 558 300 48 PRO HG2 H 2.078 . 2 559 300 48 PRO HG3 H 2.135 . 2 560 300 48 PRO HD2 H 3.739 . 2 561 300 48 PRO HD3 H 4.118 . 2 562 300 48 PRO C C 180.035 . 1 563 300 48 PRO CA C 65.698 . 1 564 300 48 PRO CB C 32.466 0.005 1 565 300 48 PRO CG C 27.626 0.001 1 566 300 48 PRO CD C 51.254 0.0 1 567 301 49 GLN H H 8.477 0.004 1 568 301 49 GLN HA H 4.058 0.002 1 569 301 49 GLN HB2 H 2.371 0.002 2 570 301 49 GLN HB3 H 2.155 0.003 2 571 301 49 GLN HG2 H 2.423 . 2 572 301 49 GLN HG3 H 2.225 . 2 573 301 49 GLN HE21 H 6.827 0.0 1 574 301 49 GLN HE22 H 7.745 0.0 1 575 301 49 GLN C C 178.312 . 1 576 301 49 GLN CA C 60.024 . 1 577 301 49 GLN CB C 28.938 0.003 1 578 301 49 GLN CG C 36.061 0.012 1 579 301 49 GLN CD C 179.523 0.009 1 580 301 49 GLN N N 118.140 0.003 1 581 301 49 GLN NE2 N 111.427 0.259 1 582 302 50 HIS H H 8.251 0.001 1 583 302 50 HIS HA H 4.306 0.001 1 584 302 50 HIS HB2 H 3.371 0.0 2 585 302 50 HIS HB3 H 2.842 0.004 2 586 302 50 HIS HD2 H 6.904 0.001 1 587 302 50 HIS HE1 H 8.025 0.004 1 588 302 50 HIS C C 178.198 . 1 589 302 50 HIS CA C 58.798 . 1 590 302 50 HIS CB C 31.750 0.003 1 591 302 50 HIS CD2 C 117.067 0.171 1 592 302 50 HIS CE1 C 139.959 0.01 1 593 302 50 HIS N N 119.845 0.005 1 594 303 51 ARG H H 8.473 0.007 1 595 303 51 ARG HA H 3.631 . 1 596 303 51 ARG HB2 H 1.908 . 2 597 303 51 ARG HB3 H 1.683 . 2 598 303 51 ARG HG2 H 1.793 . 2 599 303 51 ARG HG3 H 1.282 . 2 600 303 51 ARG HD2 H 3.435 . 2 601 303 51 ARG HD3 H 2.744 . 2 602 303 51 ARG HE H 7.784 . 1 603 303 51 ARG C C 177.005 . 1 604 303 51 ARG CA C 60.249 . 1 605 303 51 ARG CB C 31.629 0.014 1 606 303 51 ARG CG C 29.679 0.0 1 607 303 51 ARG CD C 45.224 0.002 1 608 303 51 ARG N N 116.254 0.01 1 609 303 51 ARG NE N 83.055 . 1 610 304 52 ALA H H 7.648 0.0 1 611 304 52 ALA HA H 4.131 . 1 612 304 52 ALA HB H 1.567 . 1 613 304 52 ALA C C 181.103 . 1 614 304 52 ALA CA C 55.135 . 1 615 304 52 ALA CB C 18.480 . 1 616 304 52 ALA N N 118.464 0.01 1 617 305 53 LYS H H 8.075 0.002 1 618 305 53 LYS HA H 4.012 . 1 619 305 53 LYS HB2 H 2.047 . 2 620 305 53 LYS HB3 H 1.721 . 2 621 305 53 LYS HG2 H 1.334 . 2 622 305 53 LYS HG3 H 2.045 . 2 623 305 53 LYS HD2 H 1.712 0.007 1 624 305 53 LYS HD3 H 1.705 . 1 625 305 53 LYS HE2 H 2.952 . 1 626 305 53 LYS HE3 H 2.952 . 1 627 305 53 LYS C C 178.055 . 1 628 305 53 LYS CA C 60.983 . 1 629 305 53 LYS CB C 34.200 0.025 1 630 305 53 LYS CG C 26.213 0.013 1 631 305 53 LYS CD C 30.240 . 1 632 305 53 LYS CE C 42.216 . 1 633 305 53 LYS N N 118.584 0.003 1 634 306 54 LEU H H 8.133 0.011 1 635 306 54 LEU HA H 3.889 0.004 1 636 306 54 LEU HB2 H 1.855 0.005 2 637 306 54 LEU HB3 H 1.209 0.012 2 638 306 54 LEU HG H 1.853 0.007 1 639 306 54 LEU HD1 H 0.659 0.002 2 640 306 54 LEU HD2 H 0.816 0.017 2 641 306 54 LEU C C 178.218 . 1 642 306 54 LEU CA C 58.712 . 1 643 306 54 LEU CB C 42.139 0.003 1 644 306 54 LEU CG C 26.684 . 1 645 306 54 LEU CD1 C 26.924 . 2 646 306 54 LEU CD2 C 24.018 . 2 647 306 54 LEU N N 117.871 0.008 1 648 307 55 LEU H H 8.384 0.0 1 649 307 55 LEU HA H 3.912 . 1 650 307 55 LEU HB2 H 1.774 . 2 651 307 55 LEU HB3 H 1.483 . 2 652 307 55 LEU HG H 1.720 . 1 653 307 55 LEU HD1 H 0.582 . 2 654 307 55 LEU HD2 H 0.779 . 2 655 307 55 LEU C C 179.833 . 1 656 307 55 LEU CA C 57.655 . 1 657 307 55 LEU CB C 40.881 0.004 1 658 307 55 LEU CG C 26.740 . 1 659 307 55 LEU CD1 C 21.963 . 2 660 307 55 LEU CD2 C 25.434 . 2 661 307 55 LEU N N 115.583 0.008 1 662 308 56 THR H H 7.707 0.0 1 663 308 56 THR HA H 3.907 . 1 664 308 56 THR HB H 4.276 . 1 665 308 56 THR HG2 H 1.313 . 1 666 308 56 THR C C 175.287 . 1 667 308 56 THR CA C 67.740 . 1 668 308 56 THR CB C 68.349 . 1 669 308 56 THR CG2 C 21.060 . 1 670 308 56 THR N N 116.185 0.001 1 671 309 57 ALA H H 8.136 0.007 1 672 309 57 ALA HA H 3.890 0.002 1 673 309 57 ALA HB H 1.494 0.003 1 674 309 57 ALA C C 177.941 . 1 675 309 57 ALA CA C 55.478 . 1 676 309 57 ALA CB C 18.078 . 1 677 309 57 ALA N N 122.111 0.016 1 678 310 58 ALA H H 8.131 0.012 1 679 310 58 ALA HA H 3.782 . 1 680 310 58 ALA HB H 1.174 0.011 1 681 310 58 ALA C C 179.139 . 1 682 310 58 ALA CA C 56.306 . 1 683 310 58 ALA CB C 18.177 . 1 684 310 58 ALA N N 119.087 0.012 1 685 311 59 GLU H H 7.763 0.009 1 686 311 59 GLU HA H 3.982 . 1 687 311 59 GLU HB2 H 2.310 . 2 688 311 59 GLU HB3 H 1.933 . 2 689 311 59 GLU HG2 H 2.319 . 2 690 311 59 GLU HG3 H 2.371 . 2 691 311 59 GLU C C 178.945 . 1 692 311 59 GLU CA C 58.724 . 1 693 311 59 GLU CB C 29.182 0.001 1 694 311 59 GLU CG C 35.366 0.003 1 695 311 59 GLU N N 115.789 0.0 1 696 312 60 LEU H H 8.056 0.001 1 697 312 60 LEU HA H 4.156 0.001 1 698 312 60 LEU HB2 H 1.481 0.012 2 699 312 60 LEU HB3 H 1.836 0.021 2 700 312 60 LEU HG H 1.863 0.007 1 701 312 60 LEU HD1 H 0.791 0.013 2 702 312 60 LEU HD2 H 0.810 0.005 2 703 312 60 LEU C C 178.669 . 1 704 312 60 LEU CA C 56.959 . 1 705 312 60 LEU CB C 41.632 0.01 1 706 312 60 LEU CG C 27.595 . 1 707 312 60 LEU CD1 C 23.089 . 2 708 312 60 LEU CD2 C 26.072 . 2 709 312 60 LEU N N 117.674 0.013 1 710 313 61 LEU H H 8.000 0.0 1 711 313 61 LEU HA H 4.146 0.008 1 712 313 61 LEU HB2 H 1.553 0.0 2 713 313 61 LEU HB3 H 1.925 . 2 714 313 61 LEU HD1 H 0.813 0.009 2 715 313 61 LEU HD2 H 0.726 0.014 2 716 313 61 LEU C C 178.428 . 1 717 313 61 LEU CA C 56.746 . 1 718 313 61 LEU CB C 42.238 0.001 1 719 313 61 LEU CD1 C 26.188 . 2 720 313 61 LEU CD2 C 24.112 . 2 721 313 61 LEU N N 118.769 0.011 1 722 314 62 LEU H H 7.677 0.002 1 723 314 62 LEU HA H 4.019 . 1 724 314 62 LEU HB2 H 1.844 . 2 725 314 62 LEU HB3 H 1.657 . 2 726 314 62 LEU HG H 1.740 . 1 727 314 62 LEU HD1 H 0.908 . 2 728 314 62 LEU HD2 H 0.949 . 2 729 314 62 LEU C C 178.094 . 1 730 314 62 LEU CA C 58.043 . 1 731 314 62 LEU CB C 42.031 0.001 1 732 314 62 LEU CG C 26.870 . 1 733 314 62 LEU CD1 C 24.580 . 2 734 314 62 LEU CD2 C 24.784 . 2 735 314 62 LEU N N 119.401 0.004 1 736 315 63 ASP H H 7.865 0.001 1 737 315 63 ASP HA H 4.601 . 1 738 315 63 ASP HB2 H 2.366 0.001 2 739 315 63 ASP HB3 H 2.619 . 2 740 315 63 ASP C C 176.548 . 1 741 315 63 ASP CA C 54.565 . 1 742 315 63 ASP CB C 40.992 0.005 1 743 315 63 ASP N N 116.792 0.004 1 744 316 64 TYR H H 7.926 0.002 1 745 316 64 TYR HA H 4.534 0.003 1 746 316 64 TYR HB2 H 2.877 0.004 2 747 316 64 TYR HB3 H 3.007 0.004 2 748 316 64 TYR HD1 H 7.038 0.002 1 749 316 64 TYR HD2 H 7.038 0.002 1 750 316 64 TYR HE1 H 6.662 0.002 1 751 316 64 TYR HE2 H 6.662 0.002 1 752 316 64 TYR C C 175.531 . 1 753 316 64 TYR CA C 58.890 . 1 754 316 64 TYR CB C 39.038 0.006 1 755 316 64 TYR CD1 C 132.942 0.054 1 756 316 64 TYR CD2 C 132.942 0.054 1 757 316 64 TYR CE1 C 118.016 0.128 1 758 316 64 TYR CE2 C 118.016 0.128 1 759 316 64 TYR N N 119.134 0.021 1 760 317 65 ASP H H 8.147 0.009 1 761 317 65 ASP HA H 4.734 . 1 762 317 65 ASP HB2 H 2.590 . 2 763 317 65 ASP HB3 H 2.760 . 2 764 317 65 ASP C C 176.263 . 1 765 317 65 ASP CA C 54.296 . 1 766 317 65 ASP CB C 41.337 0.033 1 767 317 65 ASP N N 122.200 0.007 1 768 318 66 THR H H 8.007 0.002 1 769 318 66 THR HA H 4.315 0.002 1 770 318 66 THR HB H 4.365 . 1 771 318 66 THR HG2 H 1.188 0.008 1 772 318 66 THR C C 175.346 . 1 773 318 66 THR CA C 62.051 . 1 774 318 66 THR CB C 69.679 . 1 775 318 66 THR CG2 C 21.792 . 1 776 318 66 THR N N 113.312 0.004 1 777 319 67 GLY H H 8.438 0.001 1 778 319 67 GLY HA2 H 4.026 . 1 779 319 67 GLY HA3 H 4.026 . 1 780 319 67 GLY C C 174.335 . 1 781 319 67 GLY CA C 45.658 . 1 782 319 67 GLY N N 110.765 0.002 1 783 320 68 CYS H H 8.272 0.001 1 784 320 68 CYS HA H 4.735 . 1 785 320 68 CYS HB2 H 3.310 . 2 786 320 68 CYS HB3 H 2.974 . 2 787 320 68 CYS C C 173.998 . 1 788 320 68 CYS CA C 55.500 . 1 789 320 68 CYS CB C 40.978 0.0 1 790 320 68 CYS N N 118.707 0.002 1 791 321 69 GLU H H 8.078 0.001 1 792 321 69 GLU HA H 4.126 . 1 793 321 69 GLU HB2 H 2.059 . 2 794 321 69 GLU HB3 H 1.916 . 2 795 321 69 GLU HG2 H 2.228 . 1 796 321 69 GLU HG3 H 2.228 . 1 797 321 69 GLU CA C 58.337 . 1 798 321 69 GLU CB C 31.118 0.004 1 799 321 69 GLU CG C 36.698 . 1 800 321 69 GLU N N 127.192 0.0 1 stop_ save_