data_19266 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Pre-Fusion Solution NMR Structure of Neuronal SNARE Syntaxin 1A ; _BMRB_accession_number 19266 _BMRB_flat_file_name bmr19266.str _Entry_type original _Submission_date 2013-05-24 _Accession_date 2013-05-24 _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 Liang Binyong . . 2 Kiessling Volker . . 3 Tamm Lukas K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 642 "13C chemical shifts" 468 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-12-03 update BMRB 'update entry citation' 2013-11-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Prefusion structure of syntaxin-1A suggests pathway for folding into neuronal trans-SNARE complex fusion intermediate.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24218570 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liang Binyong . . 2 Kiessling Volker . . 3 Tamm Lukas K. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 110 _Journal_issue 48 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 19384 _Page_last 19389 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SNARE _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SNARE $SNARE stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SNARE _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SNARE _Molecular_mass 12334.465 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; GSHMDSSISKQALSEIETRH SEIIKLENSIRELHDMFMDM AMLVESQGEMIDRIEYNVEH AVDYVERAVSDTKKAVKYQS KARRKKIMIIICCVILGIII ASTIGGIFG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 180 GLY 2 181 SER 3 182 HIS 4 183 MET 5 184 ASP 6 185 SER 7 186 SER 8 187 ILE 9 188 SER 10 189 LYS 11 190 GLN 12 191 ALA 13 192 LEU 14 193 SER 15 194 GLU 16 195 ILE 17 196 GLU 18 197 THR 19 198 ARG 20 199 HIS 21 200 SER 22 201 GLU 23 202 ILE 24 203 ILE 25 204 LYS 26 205 LEU 27 206 GLU 28 207 ASN 29 208 SER 30 209 ILE 31 210 ARG 32 211 GLU 33 212 LEU 34 213 HIS 35 214 ASP 36 215 MET 37 216 PHE 38 217 MET 39 218 ASP 40 219 MET 41 220 ALA 42 221 MET 43 222 LEU 44 223 VAL 45 224 GLU 46 225 SER 47 226 GLN 48 227 GLY 49 228 GLU 50 229 MET 51 230 ILE 52 231 ASP 53 232 ARG 54 233 ILE 55 234 GLU 56 235 TYR 57 236 ASN 58 237 VAL 59 238 GLU 60 239 HIS 61 240 ALA 62 241 VAL 63 242 ASP 64 243 TYR 65 244 VAL 66 245 GLU 67 246 ARG 68 247 ALA 69 248 VAL 70 249 SER 71 250 ASP 72 251 THR 73 252 LYS 74 253 LYS 75 254 ALA 76 255 VAL 77 256 LYS 78 257 TYR 79 258 GLN 80 259 SER 81 260 LYS 82 261 ALA 83 262 ARG 84 263 ARG 85 264 LYS 86 265 LYS 87 266 ILE 88 267 MET 89 268 ILE 90 269 ILE 91 270 ILE 92 271 CYS 93 272 CYS 94 273 VAL 95 274 ILE 96 275 LEU 97 276 GLY 98 277 ILE 99 278 ILE 100 279 ILE 101 280 ALA 102 281 SER 103 282 THR 104 283 ILE 105 284 GLY 106 285 GLY 107 286 ILE 108 287 PHE 109 288 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1HVV "Self-Association Of The H3 Region Of Syntaxin 1a: Implications For Snare Complex Assembly" 68.81 75 100.00 100.00 7.48e-45 PDB 1JTH "Crystal Structure And Biophysical Properties Of A Complex Between The N-terminal Region Of Snap25 And The Snare Region Of Synta" 70.64 77 100.00 100.00 4.68e-46 PDB 1KIL "Three-Dimensional Structure Of The ComplexinSNARE COMPLEX" 55.05 62 100.00 100.00 7.29e-33 PDB 1N7S "High Resolution Structure Of A Truncated Neuronal Snare Complex" 60.55 68 100.00 100.00 2.30e-37 PDB 1SFC "Neuronal Synaptic Fusion Complex" 73.39 83 100.00 100.00 4.53e-48 PDB 2M8R "Pre-fusion Solution Nmr Structure Of Neuronal Snare Syntaxin 1a" 100.00 109 100.00 100.00 2.65e-70 PDB 2N1T "Dynamic Binding Mode Of A Synaptotagmin-1-snare Complex In Solution" 66.06 72 100.00 100.00 2.19e-42 PDB 3C98 "Revised Structure Of The Munc18a-Syntaxin1 Complex" 77.98 279 100.00 100.00 1.72e-49 PDB 3HD7 "Helical Extension Of The Neuronal Snare Complex Into The Membrane, Spacegroup C 1 2 1" 100.00 109 100.00 100.00 2.65e-70 PDB 3IPD "Helical Extension Of The Neuronal Snare Complex Into The Membrane, Spacegroup I 21 21 21" 100.00 109 100.00 100.00 2.65e-70 PDB 3J96 "Structure Of 20s Supercomplex Determined By Single Particle Cryoelectron Microscopy (state I)" 60.55 67 100.00 100.00 1.95e-37 PDB 3J97 "Structure Of 20s Supercomplex Determined By Single Particle Cryoelectron Microscopy (state Ii)" 60.55 67 100.00 100.00 1.95e-37 PDB 3J98 "Structure Of 20s Supercomplex Determined By Single Particle Cryoelectron Microscopy (state Iiia)" 60.55 67 100.00 100.00 1.95e-37 PDB 3J99 "Structure Of 20s Supercomplex Determined By Single Particle Cryoelectron Microscopy (state Iiib)" 60.55 67 100.00 100.00 1.95e-37 PDB 3RK2 "Truncated Snare Complex" 57.80 65 100.00 100.00 2.93e-35 PDB 3RK3 "Truncated Snare Complex With Complexin" 57.80 65 100.00 100.00 2.93e-35 PDB 3RL0 "Truncated Snare Complex With Complexin (P1)" 57.80 65 100.00 100.00 2.93e-35 PDB 4JEH "Crystal Structure Of Munc18a And Syntaxin1 Lacking N-peptide Complex" 77.06 243 100.00 100.00 2.10e-49 PDB 4JEU "Crystal Structure Of Munc18a And Syntaxin1 With Native N-terminus Complex" 55.96 242 100.00 100.00 1.06e-32 PDB 5CCG "Structure Of The Ca2+-bound Synaptotagmin-1 Snare Complex (long Unit Cell Form)" 60.55 67 100.00 100.00 1.95e-37 PDB 5CCH "Structure Of The Ca2+-bound Synaptotagmin-1 Snare Complex (short Unit Cell Form)" 60.55 67 100.00 100.00 1.95e-37 PDB 5CCI "Structure Of The Mg2+-bound Synaptotagmin-1 Snare Complex (short Unit Cell Form)" 60.55 67 100.00 100.00 1.95e-37 DBJ BAA01231 "HPC-1 antigen [Rattus norvegicus]" 97.25 298 100.00 100.00 6.78e-67 DBJ BAA02089 "synaptotagmin associated 35kDa protein [Rattus norvegicus]" 97.25 285 100.00 100.00 9.63e-67 DBJ BAA07151 "HPC-1 [Homo sapiens]" 97.25 288 97.17 99.06 1.91e-65 DBJ BAA28865 "HPC-1/syntaxin [Mus musculus]" 97.25 288 99.06 99.06 1.25e-65 DBJ BAG36694 "unnamed protein product [Homo sapiens]" 97.25 288 97.17 99.06 1.91e-65 EMBL CAG33299 "STX1A [Homo sapiens]" 97.25 288 97.17 99.06 1.91e-65 GB AAA20940 "syntaxin [Homo sapiens]" 97.25 259 97.17 99.06 1.24e-65 GB AAA42195 "syntaxin A, partial [Rattus norvegicus]" 97.25 285 100.00 100.00 9.63e-67 GB AAA53519 "syntaxin 1A [Homo sapiens]" 97.25 288 97.17 99.06 1.91e-65 GB AAB22525 "syntaxin, P35A [rats, brain, Peptide Partial, 285 aa]" 97.25 285 100.00 100.00 9.63e-67 GB AAF23017 "syntaxin 1A [Rattus norvegicus]" 97.25 288 97.17 98.11 1.77e-64 PIR G01485 "syntaxin - human" 97.25 259 97.17 99.06 1.24e-65 PRF 2116295A "syntaxin 1A" 97.25 288 97.17 99.06 1.91e-65 REF NP_001028037 "syntaxin-1B [Macaca mulatta]" 97.25 288 97.17 99.06 1.64e-65 REF NP_004594 "syntaxin-1A isoform 1 [Homo sapiens]" 97.25 288 97.17 99.06 1.91e-65 REF NP_058081 "syntaxin-1A [Mus musculus]" 97.25 288 99.06 99.06 1.25e-65 REF NP_446240 "syntaxin-1A [Rattus norvegicus]" 97.25 288 100.00 100.00 1.25e-66 REF XP_001146754 "PREDICTED: syntaxin-1A [Pan troglodytes]" 97.25 288 97.17 99.06 1.91e-65 SP O35526 "RecName: Full=Syntaxin-1A; AltName: Full=Neuron-specific antigen HPC-1" 97.25 288 99.06 99.06 1.25e-65 SP P32851 "RecName: Full=Syntaxin-1A; AltName: Full=Neuron-specific antigen HPC-1; AltName: Full=Synaptotagmin-associated 35 kDa protein; " 97.25 288 100.00 100.00 1.25e-66 SP Q16623 "RecName: Full=Syntaxin-1A; AltName: Full=Neuron-specific antigen HPC-1" 97.25 288 97.17 99.06 1.91e-65 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SNARE 'Norway rat' 10116 Eukaryota Metazoa Rattus norvegicus 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 $SNARE 'recombinant technology' . Escherichia coli BL21(DE3) pET28a 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 $SNARE 1 mM '[U-13C; U-15N; U-2H]' DPC 100 mM 'natural abundance' HEPES 10 mM 'natural abundance' MES 10 mM 'natural abundance' 'sodium acetate' 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 5 mM 'natural abundance' EDTA 1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SNARE 1 mM '[U-100% 13C; U-100% 15N]' DPC 100 mM '[U-99% 2H]' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.32 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 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_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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 pH 5.5 . pH pressure 1 . atm temperature 313 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HNHA' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D H(CCO)NH' '3D C(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 ? _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 1 181 2 SER CA C 58.334 0.014 1 2 181 2 SER CB C 63.984 0.163 1 3 181 2 SER HA H 4.482 0.005 1 4 181 2 SER HB2 H 3.835 0.004 2 5 181 2 SER HB3 H 3.809 0.003 2 6 182 3 HIS C C 174.586 0.047 1 7 182 3 HIS CA C 55.925 0.173 1 8 182 3 HIS CB C 29.405 0.212 1 9 182 3 HIS CD2 C 120.205 0.163 1 10 182 3 HIS HA H 4.692 0.008 1 11 182 3 HIS HB2 H 3.253 0.011 2 12 182 3 HIS HB3 H 3.165 0.008 2 13 182 3 HIS HD2 H 7.229 0.025 1 14 183 4 MET C C 175.545 0.009 1 15 183 4 MET CA C 55.680 0.156 1 16 183 4 MET CB C 32.971 0.232 1 17 183 4 MET CG C 32.088 0.136 1 18 183 4 MET H H 8.407 0.020 1 19 183 4 MET HA H 4.445 0.011 1 20 183 4 MET HB2 H 2.059 0.005 2 21 183 4 MET HB3 H 1.964 0.005 2 22 183 4 MET HG2 H 2.539 0.006 2 23 183 4 MET HG3 H 2.489 0.007 2 24 183 4 MET N N 121.088 0.157 1 25 183 4 MET HE H 1.887 0.012 1 26 184 5 ASP C C 176.262 0.005 1 27 184 5 ASP CA C 54.388 0.186 1 28 184 5 ASP CB C 41.339 0.216 1 29 184 5 ASP H H 8.274 0.018 1 30 184 5 ASP HA H 4.610 0.003 1 31 184 5 ASP HB2 H 2.704 0.008 2 32 184 5 ASP HB3 H 2.670 0.003 2 33 184 5 ASP N N 121.533 0.146 1 34 185 6 SER C C 174.746 0.004 1 35 185 6 SER CA C 58.809 0.292 1 36 185 6 SER CB C 63.859 0.177 1 37 185 6 SER H H 8.207 0.004 1 38 185 6 SER HA H 4.457 0.007 1 39 185 6 SER HB2 H 3.932 0.012 2 40 185 6 SER HB3 H 3.868 0.010 2 41 185 6 SER N N 115.983 0.053 1 42 186 7 SER C C 175.037 0.038 1 43 186 7 SER CA C 59.085 0.162 1 44 186 7 SER CB C 63.729 0.249 1 45 186 7 SER H H 8.412 0.034 1 46 186 7 SER HA H 4.454 0.009 1 47 186 7 SER HB2 H 3.978 0.010 2 48 186 7 SER HB3 H 3.902 0.013 2 49 186 7 SER N N 118.113 0.140 1 50 187 8 ILE C C 176.356 0.043 1 51 187 8 ILE CA C 62.299 0.155 1 52 187 8 ILE CB C 38.038 0.242 1 53 187 8 ILE CD1 C 13.177 0.043 1 54 187 8 ILE CG1 C 28.046 0.066 1 55 187 8 ILE CG2 C 17.740 0.040 1 56 187 8 ILE H H 8.251 0.021 1 57 187 8 ILE HA H 4.100 0.005 1 58 187 8 ILE HB H 1.929 0.005 1 59 187 8 ILE HG12 H 1.556 0.008 2 60 187 8 ILE HG13 H 1.234 0.008 2 61 187 8 ILE N N 122.109 0.118 1 62 187 8 ILE HD1 H 0.875 0.006 1 63 187 8 ILE HG2 H 0.908 0.015 1 64 188 9 SER C C 175.196 0.022 1 65 188 9 SER CA C 59.718 0.223 1 66 188 9 SER CB C 63.585 0.243 1 67 188 9 SER H H 8.121 0.013 1 68 188 9 SER HA H 4.284 0.008 1 69 188 9 SER HB2 H 3.972 0.010 2 70 188 9 SER HB3 H 3.870 0.007 2 71 188 9 SER N N 117.464 0.117 1 72 189 10 LYS C C 178.453 0.049 1 73 189 10 LYS CA C 58.526 0.193 1 74 189 10 LYS CB C 32.401 0.253 1 75 189 10 LYS CD C 29.205 0.043 1 76 189 10 LYS CE C 42.188 0.017 1 77 189 10 LYS CG C 25.173 0.057 1 78 189 10 LYS H H 8.185 0.017 1 79 189 10 LYS HA H 4.105 0.011 1 80 189 10 LYS HG2 H 1.521 0.011 2 81 189 10 LYS HG3 H 1.437 0.005 2 82 189 10 LYS N N 122.035 0.115 1 83 189 10 LYS HB2 H 1.874 0.011 2 84 189 10 LYS HB3 H 1.874 0.011 2 85 189 10 LYS HD2 H 1.701 0.008 2 86 189 10 LYS HD3 H 1.701 0.008 2 87 189 10 LYS HE2 H 2.981 0.005 2 88 189 10 LYS HE3 H 2.981 0.005 2 89 190 11 GLN C C 177.554 0.041 1 90 190 11 GLN CA C 58.010 0.295 1 91 190 11 GLN CB C 28.827 0.429 1 92 190 11 GLN CG C 34.073 0.119 1 93 190 11 GLN H H 8.166 0.016 1 94 190 11 GLN HA H 4.156 0.006 1 95 190 11 GLN HE21 H 7.457 0.012 2 96 190 11 GLN HE22 H 6.764 0.004 2 97 190 11 GLN N N 119.706 0.117 1 98 190 11 GLN NE2 N 111.428 0.254 1 99 190 11 GLN HB2 H 2.096 0.007 2 100 190 11 GLN HB3 H 2.096 0.007 2 101 190 11 GLN HG2 H 2.399 0.009 2 102 190 11 GLN HG3 H 2.399 0.009 2 103 191 12 ALA C C 178.843 0.059 1 104 191 12 ALA CA C 54.410 0.225 1 105 191 12 ALA CB C 18.632 0.266 1 106 191 12 ALA H H 8.245 0.017 1 107 191 12 ALA HA H 4.142 0.020 1 108 191 12 ALA N N 122.733 0.154 1 109 191 12 ALA HB H 1.449 0.006 1 110 192 13 LEU C C 178.558 0.030 1 111 192 13 LEU CA C 57.246 0.360 1 112 192 13 LEU CB C 41.748 0.290 1 113 192 13 LEU CD1 C 24.671 0.183 1 114 192 13 LEU CD2 C 24.168 0.130 1 115 192 13 LEU CG C 27.174 0.049 1 116 192 13 LEU H H 8.054 0.014 1 117 192 13 LEU HA H 4.134 0.008 1 118 192 13 LEU HB2 H 1.741 0.007 2 119 192 13 LEU HB3 H 1.669 0.007 2 120 192 13 LEU HG H 1.735 0.006 1 121 192 13 LEU N N 117.872 0.138 1 122 192 13 LEU HD1 H 0.910 0.009 2 123 192 13 LEU HD2 H 0.875 0.007 2 124 193 14 SER C C 176.327 0.042 1 125 193 14 SER CA C 60.659 0.196 1 126 193 14 SER CB C 63.268 0.277 1 127 193 14 SER H H 8.057 0.013 1 128 193 14 SER HA H 4.299 0.028 1 129 193 14 SER HB2 H 4.005 0.006 2 130 193 14 SER HB3 H 3.973 0.007 2 131 193 14 SER N N 114.424 0.106 1 132 194 15 GLU C C 178.155 0.019 1 133 194 15 GLU CA C 58.121 0.243 1 134 194 15 GLU CB C 29.206 0.296 1 135 194 15 GLU CG C 35.285 0.163 1 136 194 15 GLU H H 8.039 0.017 1 137 194 15 GLU HA H 4.230 0.006 1 138 194 15 GLU N N 121.340 0.150 1 139 194 15 GLU HB2 H 2.104 0.011 2 140 194 15 GLU HB3 H 2.104 0.011 2 141 194 15 GLU HG2 H 2.354 0.017 2 142 194 15 GLU HG3 H 2.354 0.017 2 143 195 16 ILE C C 177.279 0.036 1 144 195 16 ILE CA C 63.991 0.259 1 145 195 16 ILE CB C 37.968 0.329 1 146 195 16 ILE CD1 C 13.534 0.077 1 147 195 16 ILE CG1 C 28.952 0.129 1 148 195 16 ILE CG2 C 17.759 0.049 1 149 195 16 ILE H H 7.918 0.015 1 150 195 16 ILE HA H 3.832 0.013 1 151 195 16 ILE HB H 1.989 0.015 1 152 195 16 ILE HG12 H 1.708 0.009 2 153 195 16 ILE HG13 H 1.195 0.007 2 154 195 16 ILE N N 119.134 0.110 1 155 195 16 ILE HD1 H 0.851 0.004 1 156 195 16 ILE HG2 H 0.920 0.007 1 157 196 17 GLU C C 178.239 0.047 1 158 196 17 GLU CA C 58.518 0.240 1 159 196 17 GLU CB C 29.353 0.494 1 160 196 17 GLU CG C 35.850 0.177 1 161 196 17 GLU H H 8.159 0.038 1 162 196 17 GLU HA H 4.111 0.013 1 163 196 17 GLU HG2 H 2.400 0.016 2 164 196 17 GLU HG3 H 2.262 0.010 2 165 196 17 GLU N N 119.823 0.165 1 166 196 17 GLU HB2 H 2.118 0.011 2 167 196 17 GLU HB3 H 2.118 0.011 2 168 197 18 THR C C 175.843 0.029 1 169 197 18 THR CA C 64.214 0.168 1 170 197 18 THR CB C 69.353 0.161 1 171 197 18 THR CG2 C 21.828 0.046 1 172 197 18 THR H H 7.976 0.013 1 173 197 18 THR HA H 4.193 0.009 1 174 197 18 THR HB H 4.302 0.009 1 175 197 18 THR N N 112.638 0.122 1 176 197 18 THR HG2 H 1.277 0.008 1 177 198 19 ARG C C 176.678 0.022 1 178 198 19 ARG CA C 56.393 0.289 1 179 198 19 ARG CB C 29.911 0.441 1 180 198 19 ARG CD C 43.468 0.175 1 181 198 19 ARG CG C 27.596 0.096 1 182 198 19 ARG H H 7.891 0.033 1 183 198 19 ARG HA H 4.492 0.037 1 184 198 19 ARG HB2 H 1.938 0.012 2 185 198 19 ARG HB3 H 1.766 0.014 2 186 198 19 ARG HD2 H 3.188 0.011 2 187 198 19 ARG HD3 H 3.106 0.010 2 188 198 19 ARG HE H 7.654 0.013 1 189 198 19 ARG N N 120.624 0.114 1 190 198 19 ARG NE N 84.748 0.064 1 191 198 19 ARG HG2 H 1.689 0.016 2 192 198 19 ARG HG3 H 1.689 0.016 2 193 199 20 HIS C C 175.801 0.054 1 194 199 20 HIS CA C 57.741 0.256 1 195 199 20 HIS CB C 28.876 0.288 1 196 199 20 HIS CD2 C 120.116 0.074 1 197 199 20 HIS H H 8.004 0.022 1 198 199 20 HIS HA H 4.540 0.026 1 199 199 20 HIS HD2 H 7.218 0.020 1 200 199 20 HIS N N 118.587 0.178 1 201 199 20 HIS HB2 H 3.310 0.017 2 202 199 20 HIS HB3 H 3.310 0.017 2 203 200 21 SER C C 176.444 0.038 1 204 200 21 SER CA C 61.444 0.269 1 205 200 21 SER CB C 62.952 0.396 1 206 200 21 SER H H 8.501 0.019 1 207 200 21 SER HA H 4.170 0.009 1 208 200 21 SER N N 115.289 0.154 1 209 200 21 SER HB2 H 3.972 0.049 2 210 200 21 SER HB3 H 3.972 0.049 2 211 201 22 GLU C C 178.089 0.017 1 212 201 22 GLU CA C 58.783 0.267 1 213 201 22 GLU CB C 28.655 0.548 1 214 201 22 GLU CG C 35.872 0.177 1 215 201 22 GLU H H 8.724 0.034 1 216 201 22 GLU HA H 4.174 0.008 1 217 201 22 GLU HB2 H 2.145 0.062 2 218 201 22 GLU HB3 H 2.059 0.008 2 219 201 22 GLU N N 122.331 0.140 1 220 201 22 GLU HG2 H 2.394 0.011 2 221 201 22 GLU HG3 H 2.394 0.011 2 222 202 23 ILE C C 177.324 0.035 1 223 202 23 ILE CA C 64.184 0.222 1 224 202 23 ILE CB C 37.524 0.223 1 225 202 23 ILE CD1 C 13.182 0.078 1 226 202 23 ILE CG1 C 29.005 0.134 1 227 202 23 ILE CG2 C 17.798 0.054 1 228 202 23 ILE H H 7.975 0.013 1 229 202 23 ILE HA H 3.789 0.015 1 230 202 23 ILE HB H 2.017 0.008 1 231 202 23 ILE HG12 H 1.678 0.014 2 232 202 23 ILE HG13 H 1.216 0.008 2 233 202 23 ILE N N 119.106 0.103 1 234 202 23 ILE HD1 H 0.852 0.004 1 235 202 23 ILE HG2 H 0.923 0.005 1 236 203 24 ILE C C 178.007 0.053 1 237 203 24 ILE CA C 63.751 0.186 1 238 203 24 ILE CB C 37.353 0.375 1 239 203 24 ILE CD1 C 12.460 0.142 1 240 203 24 ILE CG1 C 28.363 0.158 1 241 203 24 ILE CG2 C 17.588 0.086 1 242 203 24 ILE H H 7.705 0.018 1 243 203 24 ILE HA H 3.836 0.013 1 244 203 24 ILE HB H 1.936 0.006 1 245 203 24 ILE HG12 H 1.461 0.008 2 246 203 24 ILE HG13 H 1.207 0.009 2 247 203 24 ILE N N 119.885 0.101 1 248 203 24 ILE HD1 H 0.800 0.024 1 249 203 24 ILE HG2 H 0.904 0.013 1 250 204 25 LYS C C 179.452 0.032 1 251 204 25 LYS CA C 59.072 0.200 1 252 204 25 LYS CB C 32.297 0.309 1 253 204 25 LYS CD C 29.425 0.081 1 254 204 25 LYS CE C 42.173 0.026 1 255 204 25 LYS CG C 25.412 0.060 1 256 204 25 LYS H H 7.602 0.026 1 257 204 25 LYS HA H 4.160 0.008 1 258 204 25 LYS HG2 H 1.587 0.009 2 259 204 25 LYS HG3 H 1.461 0.005 2 260 204 25 LYS N N 119.918 0.110 1 261 204 25 LYS HB2 H 1.948 0.011 2 262 204 25 LYS HB3 H 1.948 0.011 2 263 204 25 LYS HD2 H 1.722 0.009 2 264 204 25 LYS HD3 H 1.722 0.009 2 265 204 25 LYS HE2 H 2.959 0.010 2 266 204 25 LYS HE3 H 2.959 0.010 2 267 205 26 LEU C C 178.426 0.021 1 268 205 26 LEU CA C 57.684 0.319 1 269 205 26 LEU CB C 41.765 0.317 1 270 205 26 LEU CD1 C 24.756 0.068 1 271 205 26 LEU CG C 27.088 0.041 1 272 205 26 LEU H H 8.002 0.014 1 273 205 26 LEU HA H 4.143 0.010 1 274 205 26 LEU HG H 1.817 0.008 1 275 205 26 LEU N N 120.968 0.103 1 276 205 26 LEU HB2 H 1.805 0.005 2 277 205 26 LEU HB3 H 1.805 0.005 2 278 205 26 LEU HD1 H 0.906 0.012 2 279 205 26 LEU HD2 H 0.906 0.012 2 280 206 27 GLU C C 178.165 0.060 1 281 206 27 GLU CA C 60.003 0.208 1 282 206 27 GLU CB C 28.634 0.369 1 283 206 27 GLU CG C 34.706 0.249 1 284 206 27 GLU H H 8.499 0.012 1 285 206 27 GLU HA H 3.822 0.010 1 286 206 27 GLU HB2 H 2.212 0.011 2 287 206 27 GLU HB3 H 2.111 0.007 2 288 206 27 GLU HG2 H 2.553 0.022 2 289 206 27 GLU HG3 H 2.199 0.006 2 290 206 27 GLU N N 118.707 0.160 1 291 207 28 ASN C C 177.590 0.005 1 292 207 28 ASN CA C 55.969 0.208 1 293 207 28 ASN CB C 38.386 0.205 1 294 207 28 ASN H H 8.361 0.014 1 295 207 28 ASN HA H 4.505 0.020 1 296 207 28 ASN HB2 H 2.940 0.004 2 297 207 28 ASN HB3 H 2.901 0.006 2 298 207 28 ASN HD21 H 7.655 0.012 2 299 207 28 ASN HD22 H 6.871 0.008 2 300 207 28 ASN N N 116.838 0.104 1 301 207 28 ASN ND2 N 112.414 0.215 1 302 208 29 SER C C 175.599 0.104 1 303 208 29 SER CA C 62.212 0.153 1 304 208 29 SER CB C 63.469 0.426 1 305 208 29 SER H H 8.095 0.018 1 306 208 29 SER HA H 4.383 0.024 1 307 208 29 SER HB2 H 4.039 0.021 2 308 208 29 SER HB3 H 3.886 0.014 2 309 208 29 SER N N 116.901 0.145 1 310 209 30 ILE C C 177.524 0.040 1 311 209 30 ILE CA C 64.398 0.179 1 312 209 30 ILE CB C 37.161 0.392 1 313 209 30 ILE CD1 C 12.968 0.123 1 314 209 30 ILE CG1 C 29.034 0.104 1 315 209 30 ILE CG2 C 17.855 0.001 1 316 209 30 ILE H H 8.060 0.021 1 317 209 30 ILE HA H 3.782 0.016 1 318 209 30 ILE HB H 2.015 0.005 1 319 209 30 ILE HG12 H 1.708 0.009 2 320 209 30 ILE HG13 H 1.212 0.011 2 321 209 30 ILE N N 120.945 0.151 1 322 209 30 ILE HD1 H 0.810 0.008 1 323 209 30 ILE HG2 H 0.920 0.008 1 324 210 31 ARG C C 178.482 0.027 1 325 210 31 ARG CA C 59.779 0.183 1 326 210 31 ARG CB C 29.646 0.281 1 327 210 31 ARG CD C 43.388 0.071 1 328 210 31 ARG CG C 27.693 0.098 1 329 210 31 ARG H H 8.074 0.020 1 330 210 31 ARG HA H 3.996 0.009 1 331 210 31 ARG HB2 H 2.020 0.009 2 332 210 31 ARG HB3 H 1.964 0.003 2 333 210 31 ARG HE H 7.546 0.015 1 334 210 31 ARG HG2 H 1.779 0.008 2 335 210 31 ARG HG3 H 1.687 0.007 2 336 210 31 ARG N N 120.846 0.133 1 337 210 31 ARG NE N 84.940 0.135 1 338 210 31 ARG HD2 H 3.244 0.007 2 339 210 31 ARG HD3 H 3.244 0.007 2 340 211 32 GLU C C 179.010 0.026 1 341 211 32 GLU CA C 58.833 0.285 1 342 211 32 GLU CB C 28.961 0.320 1 343 211 32 GLU CG C 35.598 0.229 1 344 211 32 GLU H H 8.035 0.018 1 345 211 32 GLU HA H 4.189 0.010 1 346 211 32 GLU HB2 H 2.210 0.010 2 347 211 32 GLU HB3 H 2.126 0.006 2 348 211 32 GLU HG2 H 2.496 0.011 2 349 211 32 GLU HG3 H 2.397 0.012 2 350 211 32 GLU N N 118.024 0.121 1 351 212 33 LEU C C 177.894 0.016 1 352 212 33 LEU CA C 57.187 0.208 1 353 212 33 LEU CB C 41.907 0.268 1 354 212 33 LEU CD1 C 25.204 0.146 1 355 212 33 LEU CD2 C 24.221 0.251 1 356 212 33 LEU CG C 27.125 0.100 1 357 212 33 LEU H H 8.082 0.016 1 358 212 33 LEU HA H 4.195 0.012 1 359 212 33 LEU HB2 H 1.901 0.013 2 360 212 33 LEU HB3 H 1.594 0.006 2 361 212 33 LEU HG H 1.829 0.026 1 362 212 33 LEU N N 119.851 0.136 1 363 212 33 LEU HD1 H 0.897 0.009 2 364 212 33 LEU HD2 H 0.897 0.009 2 365 213 34 HIS C C 176.235 0.045 1 366 213 34 HIS CA C 60.076 0.225 1 367 213 34 HIS CB C 28.658 0.281 1 368 213 34 HIS CD2 C 120.031 0.163 1 369 213 34 HIS H H 8.393 0.019 1 370 213 34 HIS HA H 4.072 0.005 1 371 213 34 HIS HB2 H 3.607 0.013 2 372 213 34 HIS HB3 H 3.278 0.010 2 373 213 34 HIS HD2 H 7.109 0.013 1 374 213 34 HIS N N 117.539 0.168 1 375 214 35 ASP C C 177.999 0.076 1 376 214 35 ASP CA C 57.348 0.193 1 377 214 35 ASP CB C 39.758 0.444 1 378 214 35 ASP H H 8.506 0.015 1 379 214 35 ASP HA H 4.318 0.007 1 380 214 35 ASP N N 119.438 0.186 1 381 214 35 ASP HB2 H 2.808 0.014 2 382 214 35 ASP HB3 H 2.808 0.014 2 383 215 36 MET C C 178.255 0.018 1 384 215 36 MET CA C 58.675 0.203 1 385 215 36 MET CB C 32.770 0.212 1 386 215 36 MET CE C 17.553 0.022 1 387 215 36 MET CG C 32.403 0.140 1 388 215 36 MET H H 8.097 0.017 1 389 215 36 MET HA H 4.229 0.006 1 390 215 36 MET HB2 H 2.189 0.008 2 391 215 36 MET HB3 H 2.054 0.010 2 392 215 36 MET HG2 H 2.658 0.011 2 393 215 36 MET HG3 H 2.468 0.011 2 394 215 36 MET N N 119.774 0.130 1 395 215 36 MET HE H 1.944 0.002 1 396 216 37 PHE C C 177.330 0.033 1 397 216 37 PHE CA C 61.052 0.237 1 398 216 37 PHE CB C 38.761 0.222 1 399 216 37 PHE CD1 C 131.543 0.163 3 400 216 37 PHE CE1 C 131.109 0.163 3 401 216 37 PHE CZ C 130.613 0.163 1 402 216 37 PHE H H 8.257 0.040 1 403 216 37 PHE HA H 4.246 0.009 1 404 216 37 PHE HB2 H 3.140 0.004 2 405 216 37 PHE HB3 H 3.092 0.006 2 406 216 37 PHE HZ H 7.131 0.012 1 407 216 37 PHE N N 118.344 0.134 1 408 216 37 PHE HD1 H 7.148 0.007 3 409 216 37 PHE HD2 H 7.148 0.007 3 410 216 37 PHE HE1 H 7.141 0.004 3 411 216 37 PHE HE2 H 7.141 0.004 3 412 217 38 MET C C 178.469 0.019 1 413 217 38 MET CA C 57.564 0.384 1 414 217 38 MET CB C 30.952 0.397 1 415 217 38 MET CE C 17.358 0.012 1 416 217 38 MET CG C 32.184 0.092 1 417 217 38 MET H H 8.094 0.018 1 418 217 38 MET HA H 4.229 0.008 1 419 217 38 MET HG2 H 2.584 0.006 2 420 217 38 MET HG3 H 2.446 0.012 2 421 217 38 MET N N 117.467 0.141 1 422 217 38 MET HB2 H 2.073 0.011 2 423 217 38 MET HB3 H 2.073 0.011 2 424 217 38 MET HE H 1.970 0.003 1 425 218 39 ASP C C 178.501 0.024 1 426 218 39 ASP CA C 56.393 0.213 1 427 218 39 ASP CB C 40.027 0.333 1 428 218 39 ASP H H 8.007 0.018 1 429 218 39 ASP HA H 4.508 0.026 1 430 218 39 ASP HB2 H 2.853 0.015 2 431 218 39 ASP HB3 H 2.675 0.012 2 432 218 39 ASP N N 119.458 0.174 1 433 219 40 MET C C 177.469 0.026 1 434 219 40 MET CA C 57.982 0.232 1 435 219 40 MET CB C 32.437 0.440 1 436 219 40 MET CG C 32.646 0.108 1 437 219 40 MET H H 8.013 0.016 1 438 219 40 MET HA H 4.185 0.005 1 439 219 40 MET HB2 H 2.187 0.007 2 440 219 40 MET HB3 H 2.040 0.009 2 441 219 40 MET HG2 H 2.648 0.017 2 442 219 40 MET HG3 H 2.516 0.015 2 443 219 40 MET N N 119.113 0.149 1 444 220 41 ALA C C 179.099 0.030 1 445 220 41 ALA CA C 55.165 0.239 1 446 220 41 ALA CB C 18.042 0.267 1 447 220 41 ALA H H 8.349 0.013 1 448 220 41 ALA HA H 3.911 0.019 1 449 220 41 ALA N N 121.361 0.130 1 450 220 41 ALA HB H 1.375 0.006 1 451 221 42 MET C C 178.381 0.037 1 452 221 42 MET CA C 57.652 0.239 1 453 221 42 MET CB C 32.256 0.296 1 454 221 42 MET CG C 32.369 0.104 1 455 221 42 MET H H 7.872 0.014 1 456 221 42 MET HA H 4.245 0.011 1 457 221 42 MET HB2 H 2.200 0.003 2 458 221 42 MET HB3 H 2.146 0.005 2 459 221 42 MET HG2 H 2.764 0.007 2 460 221 42 MET HG3 H 2.644 0.007 2 461 221 42 MET N N 114.957 0.112 1 462 222 43 LEU C C 178.808 0.020 1 463 222 43 LEU CA C 57.339 0.249 1 464 222 43 LEU CB C 42.080 0.267 1 465 222 43 LEU CD1 C 24.964 0.112 1 466 222 43 LEU CD2 C 24.238 0.070 1 467 222 43 LEU CG C 27.147 0.044 1 468 222 43 LEU H H 7.777 0.020 1 469 222 43 LEU HA H 4.198 0.012 1 470 222 43 LEU HB2 H 1.881 0.008 2 471 222 43 LEU HB3 H 1.732 0.007 2 472 222 43 LEU HG H 1.723 0.007 1 473 222 43 LEU N N 120.635 0.098 1 474 222 43 LEU HD1 H 0.921 0.006 2 475 222 43 LEU HD2 H 0.884 0.007 2 476 223 44 VAL C C 177.088 0.061 1 477 223 44 VAL CA C 64.764 0.223 1 478 223 44 VAL CB C 31.934 0.241 1 479 223 44 VAL CG1 C 22.189 0.100 2 480 223 44 VAL CG2 C 21.686 0.107 2 481 223 44 VAL H H 7.858 0.033 1 482 223 44 VAL HA H 3.782 0.010 1 483 223 44 VAL HB H 2.197 0.004 1 484 223 44 VAL N N 116.988 0.156 1 485 223 44 VAL HG1 H 1.004 0.010 2 486 223 44 VAL HG2 H 0.929 0.006 2 487 224 45 GLU C C 177.274 0.006 1 488 224 45 GLU CA C 57.739 0.192 1 489 224 45 GLU CB C 28.961 0.409 1 490 224 45 GLU CG C 35.287 0.232 1 491 224 45 GLU H H 8.081 0.018 1 492 224 45 GLU HA H 4.133 0.012 1 493 224 45 GLU HG2 H 2.454 0.026 2 494 224 45 GLU HG3 H 2.336 0.014 2 495 224 45 GLU N N 118.582 0.204 1 496 224 45 GLU HB2 H 2.121 0.008 2 497 224 45 GLU HB3 H 2.121 0.008 2 498 225 46 SER C C 174.990 0.045 1 499 225 46 SER CA C 59.224 0.128 1 500 225 46 SER CB C 63.845 0.312 1 501 225 46 SER H H 7.871 0.033 1 502 225 46 SER HA H 4.498 0.037 1 503 225 46 SER N N 113.004 0.115 1 504 225 46 SER HB2 H 4.028 0.011 2 505 225 46 SER HB3 H 4.028 0.011 2 506 226 47 GLN C C 176.567 0.053 1 507 226 47 GLN CA C 55.489 0.277 1 508 226 47 GLN CB C 28.198 0.540 1 509 226 47 GLN CG C 33.492 0.179 1 510 226 47 GLN H H 8.023 0.024 1 511 226 47 GLN HA H 4.487 0.009 1 512 226 47 GLN HB2 H 2.220 0.007 2 513 226 47 GLN HB3 H 2.109 0.008 2 514 226 47 GLN HE21 H 7.311 0.007 2 515 226 47 GLN HE22 H 6.720 0.006 2 516 226 47 GLN HG2 H 2.461 0.008 2 517 226 47 GLN HG3 H 2.304 0.014 2 518 226 47 GLN N N 121.028 0.147 1 519 226 47 GLN NE2 N 111.033 0.217 1 520 227 48 GLY C C 175.181 0.028 1 521 227 48 GLY CA C 47.163 0.204 1 522 227 48 GLY H H 8.227 0.027 1 523 227 48 GLY HA2 H 4.027 0.035 2 524 227 48 GLY HA3 H 3.796 0.009 2 525 227 48 GLY N N 108.578 0.124 1 526 228 49 GLU C C 178.110 0.069 1 527 228 49 GLU CA C 58.371 0.264 1 528 228 49 GLU CB C 29.022 0.304 1 529 228 49 GLU CG C 35.995 0.113 1 530 228 49 GLU H H 8.439 0.014 1 531 228 49 GLU HA H 4.240 0.009 1 532 228 49 GLU HG2 H 2.362 0.004 2 533 228 49 GLU HG3 H 2.310 0.007 2 534 228 49 GLU N N 120.335 0.113 1 535 228 49 GLU HB2 H 2.088 0.009 2 536 228 49 GLU HB3 H 2.088 0.009 2 537 229 50 MET C C 177.966 0.075 1 538 229 50 MET CA C 57.836 0.207 1 539 229 50 MET CB C 32.542 0.293 1 540 229 50 MET CG C 32.481 0.059 1 541 229 50 MET H H 8.063 0.017 1 542 229 50 MET HA H 4.264 0.021 1 543 229 50 MET HB2 H 2.247 0.004 2 544 229 50 MET HB3 H 2.127 0.005 2 545 229 50 MET HG2 H 2.632 0.006 2 546 229 50 MET HG3 H 2.553 0.008 2 547 229 50 MET N N 118.999 0.142 1 548 230 51 ILE C C 177.199 0.037 1 549 230 51 ILE CA C 64.318 0.259 1 550 230 51 ILE CB C 36.634 0.485 1 551 230 51 ILE CG1 C 28.997 0.082 1 552 230 51 ILE CG2 C 17.797 0.067 1 553 230 51 ILE H H 8.094 0.021 1 554 230 51 ILE HA H 3.724 0.019 1 555 230 51 ILE HB H 2.025 0.011 1 556 230 51 ILE HG12 H 1.658 0.011 2 557 230 51 ILE HG13 H 1.221 0.006 2 558 230 51 ILE N N 118.926 0.137 1 559 230 51 ILE HD1 H 0.857 0.007 1 560 230 51 ILE HG2 H 0.932 0.006 1 561 231 52 ASP C C 178.376 0.055 1 562 231 52 ASP CA C 57.251 0.190 1 563 231 52 ASP CB C 40.576 0.252 1 564 231 52 ASP H H 8.017 0.018 1 565 231 52 ASP HA H 4.402 0.043 1 566 231 52 ASP HB2 H 2.795 0.009 2 567 231 52 ASP HB3 H 2.685 0.011 2 568 231 52 ASP N N 120.142 0.145 1 569 232 53 ARG C C 179.319 0.018 1 570 232 53 ARG CA C 58.325 0.269 1 571 232 53 ARG CB C 29.957 0.420 1 572 232 53 ARG CD C 43.500 0.043 1 573 232 53 ARG CG C 27.126 0.151 1 574 232 53 ARG H H 7.867 0.016 1 575 232 53 ARG HA H 4.182 0.014 1 576 232 53 ARG HE H 7.572 0.004 1 577 232 53 ARG HG2 H 1.831 0.010 2 578 232 53 ARG HG3 H 1.700 0.008 2 579 232 53 ARG N N 118.772 0.117 1 580 232 53 ARG NE N 84.513 0.125 1 581 232 53 ARG HB2 H 1.992 0.009 2 582 232 53 ARG HB3 H 1.992 0.009 2 583 232 53 ARG HD2 H 3.199 0.006 2 584 232 53 ARG HD3 H 3.199 0.006 2 585 233 54 ILE C C 177.345 0.072 1 586 233 54 ILE CA C 65.316 0.229 1 587 233 54 ILE CB C 36.915 0.163 1 588 233 54 ILE CG1 C 29.434 0.074 1 589 233 54 ILE H H 8.350 0.031 1 590 233 54 ILE HA H 3.782 0.031 1 591 233 54 ILE HB H 2.076 0.058 1 592 233 54 ILE HG12 H 1.885 0.008 2 593 233 54 ILE HG13 H 1.017 0.012 2 594 233 54 ILE N N 121.049 0.191 1 595 233 54 ILE HD1 H 0.898 0.025 1 596 233 54 ILE HG2 H 0.895 0.012 1 597 234 55 GLU C C 177.650 0.053 1 598 234 55 GLU CA C 59.954 0.232 1 599 234 55 GLU CB C 28.443 0.485 1 600 234 55 GLU CG C 34.607 0.144 1 601 234 55 GLU H H 8.631 0.018 1 602 234 55 GLU HA H 3.838 0.018 1 603 234 55 GLU HB2 H 2.205 0.013 2 604 234 55 GLU HB3 H 2.121 0.024 2 605 234 55 GLU HG2 H 2.565 0.012 2 606 234 55 GLU HG3 H 2.211 0.006 2 607 234 55 GLU N N 119.447 0.343 1 608 235 56 TYR C C 177.696 0.019 1 609 235 56 TYR CA C 60.773 0.254 1 610 235 56 TYR CB C 38.560 0.380 1 611 235 56 TYR CD1 C 133.248 0.163 3 612 235 56 TYR CE1 C 118.079 0.079 3 613 235 56 TYR H H 8.256 0.021 1 614 235 56 TYR HA H 4.268 0.024 1 615 235 56 TYR HB2 H 3.218 0.010 2 616 235 56 TYR HB3 H 3.083 0.011 2 617 235 56 TYR N N 118.498 0.164 1 618 235 56 TYR HD1 H 7.084 0.010 3 619 235 56 TYR HD2 H 7.084 0.010 3 620 235 56 TYR HE1 H 6.747 0.016 3 621 235 56 TYR HE2 H 6.747 0.016 3 622 236 57 ASN C C 177.240 0.003 1 623 236 57 ASN CA C 56.520 0.232 1 624 236 57 ASN CB C 39.307 0.335 1 625 236 57 ASN H H 8.006 0.017 1 626 236 57 ASN HA H 4.470 0.017 1 627 236 57 ASN HB2 H 3.075 0.009 2 628 236 57 ASN HB3 H 2.886 0.007 2 629 236 57 ASN HD21 H 7.504 0.016 2 630 236 57 ASN HD22 H 6.824 0.025 2 631 236 57 ASN N N 117.951 0.141 1 632 236 57 ASN ND2 N 112.357 0.370 1 633 237 58 VAL C C 177.249 0.029 1 634 237 58 VAL CA C 66.947 0.248 1 635 237 58 VAL CB C 31.552 0.353 1 636 237 58 VAL CG1 C 23.203 0.050 2 637 237 58 VAL CG2 C 21.722 0.093 2 638 237 58 VAL H H 8.610 0.012 1 639 237 58 VAL HA H 3.644 0.019 1 640 237 58 VAL HB H 2.205 0.004 1 641 237 58 VAL N N 120.125 0.115 1 642 237 58 VAL HG1 H 1.037 0.007 2 643 237 58 VAL HG2 H 0.930 0.006 2 644 238 59 GLU C C 178.608 0.034 1 645 238 59 GLU CA C 59.901 0.292 1 646 238 59 GLU CB C 28.611 0.350 1 647 238 59 GLU CG C 35.674 0.256 1 648 238 59 GLU H H 8.418 0.014 1 649 238 59 GLU HA H 3.847 0.010 1 650 238 59 GLU HB2 H 2.191 0.038 2 651 238 59 GLU HB3 H 2.092 0.019 2 652 238 59 GLU HG2 H 2.377 0.025 2 653 238 59 GLU HG3 H 2.186 0.025 2 654 238 59 GLU N N 118.970 0.200 1 655 239 60 HIS C C 176.835 0.019 1 656 239 60 HIS CA C 58.269 0.246 1 657 239 60 HIS CB C 28.448 0.275 1 658 239 60 HIS CD2 C 119.908 0.148 1 659 239 60 HIS H H 7.990 0.017 1 660 239 60 HIS HA H 4.426 0.010 1 661 239 60 HIS HB2 H 3.235 0.009 2 662 239 60 HIS HB3 H 3.082 0.006 2 663 239 60 HIS HD2 H 7.094 0.004 1 664 239 60 HIS N N 115.486 0.156 1 665 240 61 ALA C C 178.613 0.040 1 666 240 61 ALA CA C 55.386 0.182 1 667 240 61 ALA CB C 18.592 0.195 1 668 240 61 ALA H H 8.147 0.022 1 669 240 61 ALA HA H 4.162 0.006 1 670 240 61 ALA N N 123.105 0.111 1 671 240 61 ALA HB H 1.563 0.006 1 672 241 62 VAL C C 177.530 0.099 1 673 241 62 VAL CA C 66.823 0.174 1 674 241 62 VAL CB C 31.286 0.434 1 675 241 62 VAL CG1 C 23.269 0.051 2 676 241 62 VAL CG2 C 22.982 0.122 2 677 241 62 VAL H H 8.273 0.016 1 678 241 62 VAL HA H 3.505 0.009 1 679 241 62 VAL HB H 2.229 0.008 1 680 241 62 VAL N N 117.142 0.127 1 681 241 62 VAL HG1 H 1.035 0.026 2 682 241 62 VAL HG2 H 0.943 0.011 2 683 242 63 ASP C C 178.056 0.016 1 684 242 63 ASP CA C 57.492 0.184 1 685 242 63 ASP CB C 40.844 0.224 1 686 242 63 ASP H H 7.979 0.022 1 687 242 63 ASP HA H 4.334 0.011 1 688 242 63 ASP HB2 H 2.789 0.009 2 689 242 63 ASP HB3 H 2.658 0.012 2 690 242 63 ASP N N 118.787 0.193 1 691 243 64 TYR C C 178.107 0.042 1 692 243 64 TYR CA C 61.771 0.254 1 693 243 64 TYR CB C 38.716 0.251 1 694 243 64 TYR CD1 C 133.070 0.163 3 695 243 64 TYR CE1 C 118.108 0.096 3 696 243 64 TYR H H 7.899 0.019 1 697 243 64 TYR HA H 4.053 0.016 1 698 243 64 TYR HB2 H 3.192 0.008 2 699 243 64 TYR HB3 H 3.136 0.004 2 700 243 64 TYR N N 118.780 0.158 1 701 243 64 TYR HD1 H 7.032 0.013 3 702 243 64 TYR HD2 H 7.032 0.013 3 703 243 64 TYR HE1 H 6.763 0.007 3 704 243 64 TYR HE2 H 6.763 0.007 3 705 244 65 VAL C C 177.290 0.032 1 706 244 65 VAL CA C 66.748 0.223 1 707 244 65 VAL CB C 31.458 0.395 1 708 244 65 VAL CG1 C 23.332 0.072 2 709 244 65 VAL CG2 C 22.052 0.112 2 710 244 65 VAL H H 8.168 0.019 1 711 244 65 VAL HA H 3.515 0.006 1 712 244 65 VAL HB H 2.236 0.010 1 713 244 65 VAL N N 118.576 0.128 1 714 244 65 VAL HG1 H 1.162 0.009 2 715 244 65 VAL HG2 H 0.951 0.013 2 716 245 66 GLU C C 178.882 0.086 1 717 245 66 GLU CA C 59.836 0.325 1 718 245 66 GLU CB C 28.159 0.252 1 719 245 66 GLU CG C 35.820 0.163 1 720 245 66 GLU H H 8.660 0.022 1 721 245 66 GLU HA H 3.859 0.050 1 722 245 66 GLU HB2 H 2.204 0.012 2 723 245 66 GLU HB3 H 2.057 0.039 2 724 245 66 GLU N N 118.259 0.192 1 725 245 66 GLU HG2 H 2.410 0.007 2 726 245 66 GLU HG3 H 2.410 0.007 2 727 246 67 ARG C C 177.943 0.042 1 728 246 67 ARG CA C 58.811 0.253 1 729 246 67 ARG CB C 30.026 0.296 1 730 246 67 ARG CD C 43.581 0.058 1 731 246 67 ARG CG C 27.919 0.126 1 732 246 67 ARG H H 7.939 0.017 1 733 246 67 ARG HA H 4.025 0.008 1 734 246 67 ARG HD2 H 3.182 0.009 2 735 246 67 ARG HD3 H 3.125 0.006 2 736 246 67 ARG HE H 7.388 0.010 1 737 246 67 ARG HG2 H 1.779 0.012 2 738 246 67 ARG HG3 H 1.609 0.006 2 739 246 67 ARG N N 118.067 0.204 1 740 246 67 ARG NE N 85.720 0.056 1 741 246 67 ARG HB2 H 1.822 0.012 2 742 246 67 ARG HB3 H 1.822 0.012 2 743 247 68 ALA C C 179.284 0.163 1 744 247 68 ALA CA C 54.422 0.155 1 745 247 68 ALA CB C 18.630 0.221 1 746 247 68 ALA H H 7.864 0.016 1 747 247 68 ALA HA H 4.130 0.006 1 748 247 68 ALA N N 121.118 0.109 1 749 247 68 ALA HB H 1.373 0.007 1 750 248 69 VAL C C 176.226 0.025 1 751 248 69 VAL CA C 62.809 0.228 1 752 248 69 VAL CB C 32.530 0.218 1 753 248 69 VAL CG1 C 20.688 0.180 2 754 248 69 VAL CG2 C 21.576 0.123 2 755 248 69 VAL H H 7.795 0.012 1 756 248 69 VAL HA H 4.133 0.007 1 757 248 69 VAL HB H 2.279 0.013 1 758 248 69 VAL HG1 H 0.979 0.003 2 759 248 69 VAL HG2 H 0.928 0.007 2 760 249 70 SER C C 174.487 0.022 1 761 249 70 SER CA C 59.228 0.181 1 762 249 70 SER CB C 63.749 0.221 1 763 249 70 SER H H 7.763 0.050 1 764 249 70 SER HA H 4.388 0.010 1 765 249 70 SER N N 115.834 0.127 1 766 249 70 SER HB2 H 3.917 0.007 2 767 249 70 SER HB3 H 3.917 0.007 2 768 250 71 ASP C C 177.084 0.003 1 769 250 71 ASP CA C 54.533 0.195 1 770 250 71 ASP CB C 41.098 0.191 1 771 250 71 ASP H H 8.323 0.022 1 772 250 71 ASP HA H 4.386 0.007 1 773 250 71 ASP HB2 H 2.731 0.003 2 774 250 71 ASP HB3 H 2.668 0.003 2 775 250 71 ASP N N 121.506 0.143 1 776 251 72 THR C C 175.317 0.025 1 777 251 72 THR CA C 63.430 0.338 1 778 251 72 THR CB C 69.285 0.281 1 779 251 72 THR CG2 C 21.870 0.063 1 780 251 72 THR H H 8.037 0.019 1 781 251 72 THR HA H 4.194 0.006 1 782 251 72 THR HB H 4.272 0.004 1 783 251 72 THR N N 114.645 0.150 1 784 251 72 THR HG2 H 1.223 0.013 1 785 252 73 LYS C C 177.074 0.062 1 786 252 73 LYS CA C 57.401 0.266 1 787 252 73 LYS CB C 32.143 0.467 1 788 252 73 LYS CD C 29.115 0.039 1 789 252 73 LYS CE C 42.162 0.163 1 790 252 73 LYS CG C 25.058 0.049 1 791 252 73 LYS H H 8.234 0.019 1 792 252 73 LYS HA H 4.192 0.006 1 793 252 73 LYS HG2 H 1.503 0.026 2 794 252 73 LYS HG3 H 1.406 0.008 2 795 252 73 LYS N N 121.703 0.142 1 796 252 73 LYS HB2 H 1.874 0.012 2 797 252 73 LYS HB3 H 1.874 0.012 2 798 252 73 LYS HD2 H 1.679 0.011 2 799 252 73 LYS HD3 H 1.679 0.011 2 800 252 73 LYS HE2 H 2.966 0.003 2 801 252 73 LYS HE3 H 2.966 0.003 2 802 253 74 LYS C C 176.337 0.042 1 803 253 74 LYS CA C 57.015 0.393 1 804 253 74 LYS CB C 32.840 0.317 1 805 253 74 LYS CD C 29.222 0.163 1 806 253 74 LYS CE C 42.245 0.163 1 807 253 74 LYS CG C 25.161 0.084 1 808 253 74 LYS H H 7.880 0.017 1 809 253 74 LYS HA H 4.213 0.010 1 810 253 74 LYS HB2 H 1.841 0.015 2 811 253 74 LYS HB3 H 1.766 0.005 2 812 253 74 LYS HG2 H 1.475 0.012 2 813 253 74 LYS HG3 H 1.388 0.006 2 814 253 74 LYS N N 119.499 0.147 1 815 253 74 LYS HD2 H 1.713 0.050 2 816 253 74 LYS HD3 H 1.713 0.050 2 817 253 74 LYS HE2 H 2.974 0.006 2 818 253 74 LYS HE3 H 2.974 0.006 2 819 254 75 ALA C C 177.856 0.043 1 820 254 75 ALA CA C 52.979 0.203 1 821 254 75 ALA CB C 19.004 0.323 1 822 254 75 ALA H H 8.020 0.016 1 823 254 75 ALA HA H 4.285 0.009 1 824 254 75 ALA N N 123.231 0.126 1 825 254 75 ALA HB H 1.399 0.009 1 826 255 76 VAL C C 176.379 0.014 1 827 255 76 VAL CA C 62.951 0.309 1 828 255 76 VAL CB C 32.572 0.300 1 829 255 76 VAL CG1 C 21.475 0.117 2 830 255 76 VAL CG2 C 21.241 0.134 2 831 255 76 VAL H H 7.882 0.016 1 832 255 76 VAL HA H 4.008 0.009 1 833 255 76 VAL HB H 2.061 0.008 1 834 255 76 VAL N N 117.933 0.141 1 835 255 76 VAL HG1 H 0.928 0.005 2 836 255 76 VAL HG2 H 0.886 0.008 2 837 256 77 LYS C C 176.537 0.051 1 838 256 77 LYS CA C 57.037 0.265 1 839 256 77 LYS CB C 32.665 0.272 1 840 256 77 LYS CD C 29.093 0.101 1 841 256 77 LYS CE C 42.180 0.043 1 842 256 77 LYS CG C 24.762 0.084 1 843 256 77 LYS H H 8.109 0.018 1 844 256 77 LYS HA H 4.188 0.005 1 845 256 77 LYS HG2 H 1.287 0.006 2 846 256 77 LYS HG3 H 1.220 0.006 2 847 256 77 LYS N N 122.825 0.140 1 848 256 77 LYS HB2 H 1.687 0.006 2 849 256 77 LYS HB3 H 1.687 0.006 2 850 256 77 LYS HD2 H 1.615 0.007 2 851 256 77 LYS HD3 H 1.615 0.007 2 852 256 77 LYS HE2 H 2.935 0.006 2 853 256 77 LYS HE3 H 2.935 0.006 2 854 257 78 TYR C C 175.850 0.042 1 855 257 78 TYR CA C 58.124 0.192 1 856 257 78 TYR CB C 38.603 0.261 1 857 257 78 TYR CD1 C 133.248 0.163 3 858 257 78 TYR CE1 C 118.249 0.062 3 859 257 78 TYR H H 7.921 0.033 1 860 257 78 TYR HA H 4.529 0.006 1 861 257 78 TYR HB2 H 3.075 0.007 2 862 257 78 TYR HB3 H 2.955 0.010 2 863 257 78 TYR N N 119.393 0.126 1 864 257 78 TYR HD1 H 7.097 0.008 3 865 257 78 TYR HD2 H 7.097 0.008 3 866 257 78 TYR HE1 H 6.826 0.011 3 867 257 78 TYR HE2 H 6.826 0.011 3 868 258 79 GLN C C 176.209 0.077 1 869 258 79 GLN CA C 56.411 0.257 1 870 258 79 GLN CB C 29.223 0.394 1 871 258 79 GLN CG C 33.869 0.082 1 872 258 79 GLN H H 8.122 0.017 1 873 258 79 GLN HA H 4.276 0.005 1 874 258 79 GLN HB2 H 2.091 0.014 2 875 258 79 GLN HB3 H 1.989 0.019 2 876 258 79 GLN HE21 H 7.463 0.008 2 877 258 79 GLN HE22 H 6.801 0.005 2 878 258 79 GLN N N 120.883 0.136 1 879 258 79 GLN NE2 N 111.657 0.296 1 880 258 79 GLN HG2 H 2.331 0.012 2 881 258 79 GLN HG3 H 2.331 0.012 2 882 259 80 SER C C 175.485 0.047 1 883 259 80 SER CA C 58.908 0.256 1 884 259 80 SER CB C 63.212 0.150 1 885 259 80 SER H H 8.243 0.018 1 886 259 80 SER HA H 4.401 0.013 1 887 259 80 SER HB2 H 4.014 0.004 2 888 259 80 SER HB3 H 3.885 0.007 2 889 259 80 SER N N 116.610 0.166 1 890 260 81 LYS C C 177.812 0.048 1 891 260 81 LYS CA C 58.295 0.286 1 892 260 81 LYS CB C 31.823 0.525 1 893 260 81 LYS CD C 29.115 0.163 1 894 260 81 LYS CE C 42.252 0.163 1 895 260 81 LYS CG C 25.259 0.026 1 896 260 81 LYS H H 8.459 0.021 1 897 260 81 LYS HA H 4.155 0.007 1 898 260 81 LYS N N 123.792 0.319 1 899 260 81 LYS HB2 H 1.874 0.007 2 900 260 81 LYS HB3 H 1.874 0.007 2 901 260 81 LYS HD2 H 1.702 0.007 2 902 260 81 LYS HD3 H 1.702 0.007 2 903 260 81 LYS HE2 H 2.989 0.007 2 904 260 81 LYS HE3 H 2.989 0.007 2 905 260 81 LYS HG2 H 1.456 0.004 2 906 260 81 LYS HG3 H 1.456 0.004 2 907 261 82 ALA C C 179.093 0.015 1 908 261 82 ALA CA C 54.348 0.282 1 909 261 82 ALA CB C 18.713 0.256 1 910 261 82 ALA H H 8.127 0.019 1 911 261 82 ALA HA H 4.190 0.008 1 912 261 82 ALA N N 122.222 0.144 1 913 261 82 ALA HB H 1.439 0.004 1 914 262 83 ARG C C 177.637 0.036 1 915 262 83 ARG CA C 58.982 0.271 1 916 262 83 ARG CB C 29.255 0.163 1 917 262 83 ARG CD C 43.517 0.146 1 918 262 83 ARG CG C 27.797 0.162 1 919 262 83 ARG H H 7.981 0.022 1 920 262 83 ARG HA H 4.044 0.013 1 921 262 83 ARG N N 119.361 0.158 1 922 262 83 ARG HD2 H 3.212 0.009 2 923 262 83 ARG HD3 H 3.212 0.009 2 924 262 83 ARG HG2 H 1.688 0.002 2 925 262 83 ARG HG3 H 1.688 0.002 2 926 263 84 ARG C C 177.705 0.029 1 927 263 84 ARG CA C 59.421 0.002 1 928 263 84 ARG CB C 29.195 0.031 1 929 263 84 ARG CD C 43.582 0.053 1 930 263 84 ARG CG C 28.440 0.163 1 931 263 84 ARG H H 8.134 0.027 1 932 263 84 ARG HA H 3.881 0.001 1 933 263 84 ARG N N 118.635 0.160 1 934 263 84 ARG HB2 H 1.932 0.003 2 935 263 84 ARG HB3 H 1.932 0.003 2 936 263 84 ARG HD2 H 3.197 0.010 2 937 263 84 ARG HD3 H 3.197 0.010 2 938 264 85 LYS C C 177.731 0.002 1 939 264 85 LYS CA C 59.864 0.222 1 940 264 85 LYS CB C 32.175 0.292 1 941 264 85 LYS CD C 29.686 0.050 1 942 264 85 LYS CE C 41.977 0.063 1 943 264 85 LYS CG C 25.377 0.076 1 944 264 85 LYS H H 7.935 0.020 1 945 264 85 LYS HA H 3.953 0.015 1 946 264 85 LYS HB2 H 1.958 0.011 2 947 264 85 LYS HB3 H 1.882 0.014 2 948 264 85 LYS HG2 H 1.503 0.008 2 949 264 85 LYS HG3 H 1.382 0.012 2 950 264 85 LYS N N 118.667 0.165 1 951 264 85 LYS HD2 H 1.727 0.006 2 952 264 85 LYS HD3 H 1.727 0.006 2 953 264 85 LYS HE2 H 2.884 0.005 2 954 264 85 LYS HE3 H 2.884 0.005 2 955 265 86 LYS C C 178.066 0.027 1 956 265 86 LYS CA C 60.158 0.167 1 957 265 86 LYS CB C 32.371 0.349 1 958 265 86 LYS CD C 29.826 0.078 1 959 265 86 LYS CE C 42.017 0.050 1 960 265 86 LYS CG C 25.782 0.162 1 961 265 86 LYS H H 7.796 0.016 1 962 265 86 LYS HA H 3.873 0.012 1 963 265 86 LYS HB2 H 1.997 0.027 2 964 265 86 LYS HB3 H 1.887 0.047 2 965 265 86 LYS HG2 H 1.597 0.009 2 966 265 86 LYS HG3 H 1.332 0.010 2 967 265 86 LYS N N 117.648 0.110 1 968 265 86 LYS HD2 H 1.721 0.009 2 969 265 86 LYS HD3 H 1.721 0.009 2 970 265 86 LYS HE2 H 2.866 0.008 2 971 265 86 LYS HE3 H 2.866 0.008 2 972 266 87 ILE C C 177.318 0.021 1 973 266 87 ILE CA C 65.301 0.285 1 974 266 87 ILE CB C 36.677 0.017 1 975 266 87 ILE CD1 C 13.600 0.056 1 976 266 87 ILE CG1 C 29.754 0.177 1 977 266 87 ILE CG2 C 17.883 0.042 1 978 266 87 ILE H H 8.130 0.020 1 979 266 87 ILE HA H 3.583 0.012 1 980 266 87 ILE HB H 2.090 0.012 1 981 266 87 ILE HG12 H 1.866 0.010 2 982 266 87 ILE HG13 H 1.024 0.009 2 983 266 87 ILE N N 117.163 0.156 1 984 266 87 ILE HD1 H 0.829 0.010 1 985 266 87 ILE HG2 H 0.918 0.006 1 986 267 88 MET C C 178.209 0.034 1 987 267 88 MET CA C 59.376 0.221 1 988 267 88 MET CB C 31.688 0.033 1 989 267 88 MET CG C 32.745 0.131 1 990 267 88 MET H H 8.254 0.022 1 991 267 88 MET HA H 4.017 0.009 1 992 267 88 MET HG2 H 2.667 0.012 2 993 267 88 MET HG3 H 2.456 0.007 2 994 267 88 MET N N 118.117 0.179 1 995 267 88 MET HB2 H 2.067 0.009 2 996 267 88 MET HB3 H 2.067 0.009 2 997 268 89 ILE C C 177.990 0.049 1 998 268 89 ILE CA C 66.043 0.244 1 999 268 89 ILE CB C 37.361 0.417 1 1000 268 89 ILE CG1 C 29.512 0.175 1 1001 268 89 ILE CG2 C 17.644 0.184 1 1002 268 89 ILE H H 8.283 0.020 1 1003 268 89 ILE HA H 3.564 0.018 1 1004 268 89 ILE HB H 2.060 0.009 1 1005 268 89 ILE HG12 H 1.955 0.004 2 1006 268 89 ILE HG13 H 1.012 0.005 2 1007 268 89 ILE N N 119.181 0.150 1 1008 268 89 ILE HD1 H 0.832 0.004 1 1009 268 89 ILE HG2 H 0.855 0.007 1 1010 269 90 ILE C C 177.703 0.079 1 1011 269 90 ILE CA C 66.263 0.221 1 1012 269 90 ILE CB C 37.391 0.482 1 1013 269 90 ILE CG2 C 17.541 0.026 1 1014 269 90 ILE H H 8.194 0.021 1 1015 269 90 ILE HA H 3.547 0.011 1 1016 269 90 ILE HB H 2.058 0.020 1 1017 269 90 ILE HG12 H 1.937 0.009 2 1018 269 90 ILE HG13 H 1.018 0.001 2 1019 269 90 ILE N N 120.276 0.131 1 1020 269 90 ILE HD1 H 0.817 0.003 1 1021 269 90 ILE HG2 H 0.851 0.010 1 1022 270 91 ILE C C 177.667 0.025 1 1023 270 91 ILE CA C 66.082 0.395 1 1024 270 91 ILE CB C 37.342 0.445 1 1025 270 91 ILE CD1 C 13.805 0.163 1 1026 270 91 ILE CG1 C 29.544 0.097 1 1027 270 91 ILE CG2 C 16.949 0.163 1 1028 270 91 ILE H H 8.563 0.018 1 1029 270 91 ILE HA H 3.518 0.010 1 1030 270 91 ILE HB H 2.045 0.007 1 1031 270 91 ILE HG12 H 1.900 0.009 2 1032 270 91 ILE HG13 H 1.025 0.006 2 1033 270 91 ILE N N 118.447 0.125 1 1034 270 91 ILE HD1 H 0.846 0.012 1 1035 270 91 ILE HG2 H 0.856 0.011 1 1036 271 92 CYS C C 176.414 0.045 1 1037 271 92 CYS CA C 64.957 0.271 1 1038 271 92 CYS CB C 26.969 0.149 1 1039 271 92 CYS H H 8.247 0.021 1 1040 271 92 CYS HA H 3.974 0.010 1 1041 271 92 CYS HB2 H 3.204 0.008 2 1042 271 92 CYS HB3 H 2.616 0.014 2 1043 271 92 CYS N N 116.817 0.141 1 1044 272 93 CYS C C 176.377 0.041 1 1045 272 93 CYS CA C 64.853 0.272 1 1046 272 93 CYS CB C 26.896 0.210 1 1047 272 93 CYS H H 8.268 0.022 1 1048 272 93 CYS HA H 3.992 0.008 1 1049 272 93 CYS HB2 H 3.228 0.010 2 1050 272 93 CYS HB3 H 2.512 0.006 2 1051 272 93 CYS N N 116.793 0.167 1 1052 273 94 VAL C C 177.196 0.053 1 1053 273 94 VAL CA C 66.849 0.160 1 1054 273 94 VAL CB C 31.230 0.453 1 1055 273 94 VAL CG1 C 23.081 0.130 2 1056 273 94 VAL CG2 C 21.358 0.065 2 1057 273 94 VAL H H 8.281 0.018 1 1058 273 94 VAL HA H 3.508 0.007 1 1059 273 94 VAL HB H 2.243 0.010 1 1060 273 94 VAL N N 119.529 0.120 1 1061 273 94 VAL HG1 H 0.980 0.008 2 1062 273 94 VAL HG2 H 0.839 0.007 2 1063 274 95 ILE C C 177.642 0.028 1 1064 274 95 ILE CA C 65.645 0.372 1 1065 274 95 ILE CB C 36.918 0.545 1 1066 274 95 ILE CD1 C 13.130 0.078 1 1067 274 95 ILE CG1 C 29.337 0.129 1 1068 274 95 ILE CG2 C 17.122 0.163 1 1069 274 95 ILE H H 8.187 0.019 1 1070 274 95 ILE HA H 3.539 0.029 1 1071 274 95 ILE HB H 1.962 0.010 1 1072 274 95 ILE HG12 H 1.824 0.039 2 1073 274 95 ILE HG13 H 1.028 0.007 2 1074 274 95 ILE N N 118.463 0.150 1 1075 274 95 ILE HD1 H 0.754 0.010 1 1076 274 95 ILE HG2 H 0.833 0.008 1 1077 275 96 LEU C C 178.758 0.009 1 1078 275 96 LEU CA C 58.358 0.249 1 1079 275 96 LEU CB C 41.568 0.294 1 1080 275 96 LEU CD1 C 24.343 0.070 1 1081 275 96 LEU CD2 C 24.146 0.050 1 1082 275 96 LEU CG C 26.999 0.095 1 1083 275 96 LEU H H 8.348 0.017 1 1084 275 96 LEU HA H 3.965 0.010 1 1085 275 96 LEU HB2 H 1.783 0.005 2 1086 275 96 LEU HB3 H 1.559 0.008 2 1087 275 96 LEU HG H 1.766 0.007 1 1088 275 96 LEU N N 118.477 0.123 1 1089 275 96 LEU HD1 H 0.827 0.005 2 1090 275 96 LEU HD2 H 0.796 0.005 2 1091 276 97 GLY C C 174.680 0.018 1 1092 276 97 GLY CA C 47.573 0.251 1 1093 276 97 GLY H H 8.625 0.019 1 1094 276 97 GLY N N 106.439 0.137 1 1095 276 97 GLY HA2 H 3.585 0.016 2 1096 276 97 GLY HA3 H 3.585 0.016 2 1097 277 98 ILE C C 178.896 0.022 1 1098 277 98 ILE CA C 65.852 0.242 1 1099 277 98 ILE CB C 37.514 0.440 1 1100 277 98 ILE CD1 C 13.758 0.061 1 1101 277 98 ILE CG1 C 29.479 0.105 1 1102 277 98 ILE CG2 C 17.373 0.066 1 1103 277 98 ILE H H 8.432 0.018 1 1104 277 98 ILE HA H 3.635 0.009 1 1105 277 98 ILE HB H 2.067 0.011 1 1106 277 98 ILE HG12 H 1.934 0.013 2 1107 277 98 ILE HG13 H 0.990 0.014 2 1108 277 98 ILE N N 121.388 0.121 1 1109 277 98 ILE HD1 H 0.775 0.031 1 1110 277 98 ILE HG2 H 0.847 0.007 1 1111 278 99 ILE C C 179.111 0.066 1 1112 278 99 ILE CA C 66.047 0.189 1 1113 278 99 ILE CB C 37.667 0.288 1 1114 278 99 ILE CD1 C 13.731 0.049 1 1115 278 99 ILE CG1 C 29.513 0.144 1 1116 278 99 ILE CG2 C 17.408 0.096 1 1117 278 99 ILE H H 8.409 0.015 1 1118 278 99 ILE HA H 3.583 0.012 1 1119 278 99 ILE HB H 2.067 0.014 1 1120 278 99 ILE HG12 H 1.902 0.017 2 1121 278 99 ILE HG13 H 1.017 0.012 2 1122 278 99 ILE N N 122.150 0.125 1 1123 278 99 ILE HD1 H 0.814 0.012 1 1124 278 99 ILE HG2 H 0.852 0.008 1 1125 279 100 ILE C C 177.834 0.038 1 1126 279 100 ILE CA C 66.021 0.218 1 1127 279 100 ILE CB C 37.514 0.359 1 1128 279 100 ILE CD1 C 13.366 0.091 1 1129 279 100 ILE CG1 C 29.462 0.117 1 1130 279 100 ILE CG2 C 17.459 0.045 1 1131 279 100 ILE H H 8.880 0.019 1 1132 279 100 ILE HA H 3.571 0.012 1 1133 279 100 ILE HB H 1.953 0.014 1 1134 279 100 ILE HG12 H 1.851 0.027 2 1135 279 100 ILE HG13 H 1.009 0.010 2 1136 279 100 ILE N N 121.749 0.133 1 1137 279 100 ILE HD1 H 0.767 0.007 1 1138 279 100 ILE HG2 H 0.846 0.007 1 1139 280 101 ALA C C 179.122 0.015 1 1140 280 101 ALA CA C 55.524 0.182 1 1141 280 101 ALA CB C 18.533 0.320 1 1142 280 101 ALA H H 8.828 0.016 1 1143 280 101 ALA HA H 3.922 0.006 1 1144 280 101 ALA N N 121.381 0.139 1 1145 280 101 ALA HB H 1.454 0.006 1 1146 281 102 SER C C 175.311 0.052 1 1147 281 102 SER CA C 61.913 0.216 1 1148 281 102 SER CB C 63.680 0.286 1 1149 281 102 SER H H 8.223 0.014 1 1150 281 102 SER HA H 4.189 0.012 1 1151 281 102 SER HB2 H 3.986 0.012 2 1152 281 102 SER HB3 H 3.798 0.019 2 1153 281 102 SER N N 110.877 0.109 1 1154 282 103 THR C C 176.463 0.036 1 1155 282 103 THR CA C 64.916 0.153 1 1156 282 103 THR CB C 69.227 0.231 1 1157 282 103 THR CG2 C 21.848 0.075 1 1158 282 103 THR H H 7.854 0.016 1 1159 282 103 THR HA H 4.222 0.012 1 1160 282 103 THR HB H 4.218 0.010 1 1161 282 103 THR N N 114.883 0.113 1 1162 282 103 THR HG2 H 1.238 0.006 1 1163 283 104 ILE C C 176.934 0.043 1 1164 283 104 ILE CA C 63.229 0.165 1 1165 283 104 ILE CB C 37.993 0.416 1 1166 283 104 ILE CD1 C 13.600 0.079 1 1167 283 104 ILE CG1 C 28.216 0.124 1 1168 283 104 ILE CG2 C 17.732 0.046 1 1169 283 104 ILE H H 8.222 0.015 1 1170 283 104 ILE HA H 4.060 0.006 1 1171 283 104 ILE HB H 1.995 0.007 1 1172 283 104 ILE HG12 H 1.627 0.009 2 1173 283 104 ILE HG13 H 1.290 0.011 2 1174 283 104 ILE N N 119.990 0.112 1 1175 283 104 ILE HD1 H 0.827 0.008 1 1176 283 104 ILE HG2 H 0.950 0.012 1 1177 284 105 GLY C C 174.100 0.026 1 1178 284 105 GLY CA C 46.073 0.205 1 1179 284 105 GLY H H 8.116 0.013 1 1180 284 105 GLY HA2 H 3.960 0.021 2 1181 284 105 GLY HA3 H 3.824 0.011 2 1182 284 105 GLY N N 106.405 0.131 1 1183 285 106 GLY C C 175.550 0.006 1 1184 285 106 GLY CA C 46.052 0.219 1 1185 285 106 GLY H H 7.845 0.019 1 1186 285 106 GLY N N 106.212 0.108 1 1187 285 106 GLY HA2 H 3.964 0.008 2 1188 285 106 GLY HA3 H 3.964 0.008 2 1189 286 107 ILE C C 175.376 0.018 1 1190 286 107 ILE CA C 63.071 0.252 1 1191 286 107 ILE CB C 38.006 0.260 1 1192 286 107 ILE CD1 C 13.223 0.039 1 1193 286 107 ILE CG1 C 27.686 0.084 1 1194 286 107 ILE CG2 C 17.436 0.039 1 1195 286 107 ILE H H 7.720 0.014 1 1196 286 107 ILE HA H 3.849 0.004 1 1197 286 107 ILE HB H 1.583 0.005 1 1198 286 107 ILE HG12 H 1.143 0.009 2 1199 286 107 ILE HG13 H 1.001 0.011 2 1200 286 107 ILE N N 117.370 0.103 1 1201 286 107 ILE HD1 H 0.681 0.004 1 1202 286 107 ILE HG2 H 0.427 0.004 1 1203 287 108 PHE C C 175.096 0.023 1 1204 287 108 PHE CA C 57.297 0.151 1 1205 287 108 PHE CB C 39.358 0.202 1 1206 287 108 PHE CD1 C 131.904 0.163 3 1207 287 108 PHE CE1 C 130.951 0.163 3 1208 287 108 PHE CZ C 128.716 0.163 1 1209 287 108 PHE H H 8.079 0.019 1 1210 287 108 PHE HA H 4.708 0.004 1 1211 287 108 PHE HB2 H 3.355 0.007 2 1212 287 108 PHE HB3 H 2.918 0.006 2 1213 287 108 PHE HZ H 7.042 0.003 1 1214 287 108 PHE N N 117.041 0.128 1 1215 287 108 PHE HD1 H 7.309 0.008 3 1216 287 108 PHE HD2 H 7.309 0.008 3 1217 287 108 PHE HE1 H 7.202 0.006 3 1218 287 108 PHE HE2 H 7.202 0.006 3 1219 288 109 GLY C C 178.352 0.163 1 1220 288 109 GLY CA C 46.171 0.172 1 1221 288 109 GLY H H 7.652 0.016 1 1222 288 109 GLY HA2 H 3.839 0.007 2 1223 288 109 GLY HA3 H 3.686 0.008 2 1224 288 109 GLY N N 113.614 0.142 1 stop_ save_