data_25081 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Fyn SH2 bound ; _BMRB_accession_number 25081 _BMRB_flat_file_name bmr25081.str _Entry_type original _Submission_date 2014-07-09 _Accession_date 2014-07-09 _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 Huculeci Radu . . 2 Buts Lieven . . 3 Lenaerts Tom . . 4 'van Nuland' Nico AJ . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 668 "13C chemical shifts" 497 "15N chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-07-13 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 17368 'Fyn SH2 free state' 17369 'Fyn SH2 in complex with the high affinity phosphorilated peptide' 25082 'Fyn SH2 domain in complex with the natural inhibitory phosphotyrosine peptide' stop_ _Original_release_date 2015-07-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Dynamically coupled residues within the SH2 domain of FYN are key to unlock its activity ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Huculeci Radu . . 2 Cilia Elisa . . 3 Buts Lieven . . 4 Houben Klaartje . . 5 'van Nuland' Nico AJ . 6 Lenaerts Tom . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Fyn SH2 bound' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Fyn SH2 bound' $FynSH2_bound 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_FynSH2_bound _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FynSH2_bound _Molecular_mass 11690.439 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; SSGLVPRGSHMEWYFGKLGR KDAERQLLSFGNPRGTFLIR ESETTKGAYSLSIRDWDDMK GDHVKHYKIRKLDNGGYYIT TRAQFETLQQLVQHYSERAA GLCCRLVVPCHK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 137 SER 2 138 SER 3 139 GLY 4 140 LEU 5 141 VAL 6 142 PRO 7 143 ARG 8 144 GLY 9 145 SER 10 146 HIS 11 147 MET 12 148 GLU 13 149 TRP 14 150 TYR 15 151 PHE 16 152 GLY 17 153 LYS 18 154 LEU 19 155 GLY 20 156 ARG 21 157 LYS 22 158 ASP 23 159 ALA 24 160 GLU 25 161 ARG 26 162 GLN 27 163 LEU 28 164 LEU 29 165 SER 30 166 PHE 31 167 GLY 32 168 ASN 33 169 PRO 34 170 ARG 35 171 GLY 36 172 THR 37 173 PHE 38 174 LEU 39 175 ILE 40 176 ARG 41 177 GLU 42 178 SER 43 179 GLU 44 180 THR 45 181 THR 46 182 LYS 47 183 GLY 48 184 ALA 49 185 TYR 50 186 SER 51 187 LEU 52 188 SER 53 189 ILE 54 190 ARG 55 191 ASP 56 192 TRP 57 193 ASP 58 194 ASP 59 195 MET 60 196 LYS 61 197 GLY 62 198 ASP 63 199 HIS 64 200 VAL 65 201 LYS 66 202 HIS 67 203 TYR 68 204 LYS 69 205 ILE 70 206 ARG 71 207 LYS 72 208 LEU 73 209 ASP 74 210 ASN 75 211 GLY 76 212 GLY 77 213 TYR 78 214 TYR 79 215 ILE 80 216 THR 81 217 THR 82 218 ARG 83 219 ALA 84 220 GLN 85 221 PHE 86 222 GLU 87 223 THR 88 224 LEU 89 225 GLN 90 226 GLN 91 227 LEU 92 228 VAL 93 229 GLN 94 230 HIS 95 231 TYR 96 232 SER 97 233 GLU 98 234 ARG 99 235 ALA 100 236 ALA 101 237 GLY 102 238 LEU 103 239 CYS 104 240 CYS 105 241 ARG 106 242 LEU 107 243 VAL 108 244 VAL 109 245 PRO 110 246 CYS 111 247 HIS 112 248 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 BMRB 17368 FynSH2free_correct 91.96 112 100.00 100.00 1.13e-70 BMRB 17369 FynSH2_correct 91.96 112 100.00 100.00 1.13e-70 BMRB 25082 entity_1 100.00 122 100.00 100.00 2.66e-77 PDB 1AOT "Nmr Structure Of The Fyn Sh2 Domain Complexed With A Phosphotyrosyl Peptide, Minimized Average Structure" 90.18 106 97.03 97.03 3.00e-66 PDB 1AOU "Nmr Structure Of The Fyn Sh2 Domain Complexed With A Phosphotyrosyl Peptide, 22 Structures" 90.18 106 97.03 97.03 3.00e-66 PDB 1G83 "Crystal Structure Of Fyn Sh3-Sh2" 88.39 165 96.97 96.97 1.05e-63 PDB 2MQI "Human Fyn Sh2 Free State" 89.29 100 100.00 100.00 6.54e-68 PDB 2MRJ "Structure Of Fyn Protein Sh2 Bound" 89.29 100 100.00 100.00 6.54e-68 PDB 2MRK "Fyn Sh2 Domain In Complex With The Natural Inhibitory Phosphotyrosine Peptide" 89.29 100 100.00 100.00 6.54e-68 PDB 4U17 "Swapped Dimer Of The Human Fyn-sh2 Domain" 93.75 105 100.00 100.00 4.15e-72 PDB 4U1P "Human Fyn-sh2 Domain In Complex With A Synthetic High-affinity Phospho-peptide" 100.00 122 100.00 100.00 2.66e-77 DBJ BAE33766 "unnamed protein product [Mus musculus]" 90.18 537 100.00 100.00 1.18e-64 DBJ BAG70107 "protein-tyrosine kinase fyn isoform a [Homo sapiens]" 90.18 537 100.00 100.00 1.08e-64 DBJ BAG70240 "protein-tyrosine kinase fyn isoform a [Homo sapiens]" 90.18 537 100.00 100.00 1.08e-64 DBJ BAI46902 "FYN oncogene related to SRC, FGR, YES [synthetic construct]" 90.18 537 100.00 100.00 1.08e-64 EMBL CAA36435 "fyn [Xenopus laevis]" 90.18 537 99.01 100.00 3.15e-64 GB AAA36615 "src-like tyrosine kinase (put.); putative [Homo sapiens]" 90.18 537 99.01 100.00 3.97e-64 GB AAA49719 "c-fyn protein [Xenopus laevis]" 90.18 537 99.01 100.00 3.15e-64 GB AAA82942 "proto-oncogene FYN [Rattus norvegicus]" 90.18 537 100.00 100.00 1.20e-64 GB AAC08285 "c-syn protooncogene [Homo sapiens]" 90.18 537 100.00 100.00 1.08e-64 GB AAH32496 "FYN oncogene related to SRC, FGR, YES [Homo sapiens]" 75.89 482 100.00 100.00 2.30e-51 REF NP_001071440 "tyrosine-protein kinase Fyn [Bos taurus]" 90.18 537 100.00 100.00 1.35e-64 REF NP_001073675 "tyrosine-protein kinase Fyn [Sus scrofa]" 90.18 537 100.00 100.00 1.06e-64 REF NP_001079077 "tyrosine-protein kinase Fyn [Xenopus laevis]" 90.18 537 99.01 100.00 3.15e-64 REF NP_001080120 "proto-oncogene tyrosine-protein kinase fyn [Xenopus laevis]" 90.18 537 98.02 99.01 1.38e-63 REF NP_001116365 "tyrosine-protein kinase Fyn isoform a [Mus musculus]" 90.18 537 100.00 100.00 1.18e-64 SP A0JNB0 "RecName: Full=Tyrosine-protein kinase Fyn; AltName: Full=Proto-oncogene c-Fyn; AltName: Full=p59-Fyn" 90.18 537 100.00 100.00 1.35e-64 SP A1Y2K1 "RecName: Full=Tyrosine-protein kinase Fyn; AltName: Full=Proto-oncogene c-Fyn; AltName: Full=p59-Fyn" 90.18 537 100.00 100.00 1.06e-64 SP P06241 "RecName: Full=Tyrosine-protein kinase Fyn; AltName: Full=Proto-oncogene Syn; AltName: Full=Proto-oncogene c-Fyn; AltName: Full=" 90.18 537 100.00 100.00 1.08e-64 SP P13406 "RecName: Full=Tyrosine-protein kinase Fyn; AltName: Full=Proto-oncogene c-Fyn; AltName: Full=p59-Fyn" 90.18 537 99.01 100.00 3.15e-64 SP P39688 "RecName: Full=Tyrosine-protein kinase Fyn; AltName: Full=Proto-oncogene c-Fyn; AltName: Full=p59-Fyn" 90.18 537 100.00 100.00 1.18e-64 TPG DAA26259 "TPA: proto-oncogene tyrosine-protein kinase Fyn [Bos taurus]" 90.18 537 100.00 100.00 1.35e-64 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FynSH2_bound Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $FynSH2_bound 'recombinant technology' . Escherichia coli . pET15b 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 $FynSH2_bound 1 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ 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_CCPNMR _Saveframe_category software _Name CCPNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Varian NMR Systems' _Field_strength 600 _Details . save_ save_800 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Varian NMR Systems' _Field_strength 800 _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_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 6.50 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Fyn SH2 bound' _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 1 137 1 SER HA H 4.467 0.000 1 2 137 1 SER HB2 H 3.851 0.004 1 3 137 1 SER HB3 H 3.851 0.004 1 4 137 1 SER C C 174.670 0.000 1 5 137 1 SER CA C 58.424 0.044 1 6 137 1 SER CB C 63.866 0.030 1 7 138 2 SER H H 8.534 0.002 1 8 138 2 SER HA H 4.448 0.002 1 9 138 2 SER HB2 H 3.894 0.001 1 10 138 2 SER HB3 H 3.894 0.001 1 11 138 2 SER C C 174.992 0.000 1 12 138 2 SER CA C 58.731 0.061 1 13 138 2 SER CB C 63.862 0.017 1 14 138 2 SER N N 118.235 0.022 1 15 139 3 GLY H H 8.417 0.001 1 16 139 3 GLY HA2 H 4.038 0.001 2 17 139 3 GLY HA3 H 3.869 0.001 2 18 139 3 GLY C C 173.845 0.000 1 19 139 3 GLY CA C 45.308 0.022 1 20 139 3 GLY N N 110.557 0.005 1 21 140 4 LEU H H 8.074 0.001 1 22 140 4 LEU HA H 4.326 0.007 1 23 140 4 LEU HB2 H 1.464 0.011 2 24 140 4 LEU HB3 H 1.570 0.011 2 25 140 4 LEU HG H 1.509 0.002 1 26 140 4 LEU HD1 H 0.808 0.006 1 27 140 4 LEU HD2 H 0.762 0.007 1 28 140 4 LEU C C 177.052 0.000 1 29 140 4 LEU CA C 55.149 0.025 1 30 140 4 LEU CB C 42.395 0.041 1 31 140 4 LEU CG C 26.975 0.070 1 32 140 4 LEU CD1 C 24.897 0.049 1 33 140 4 LEU CD2 C 23.471 0.034 1 34 140 4 LEU N N 121.573 0.008 1 35 141 5 VAL H H 8.020 0.002 1 36 141 5 VAL HA H 4.379 0.007 1 37 141 5 VAL HB H 2.000 0.006 1 38 141 5 VAL HG1 H 0.879 0.003 1 39 141 5 VAL HG2 H 0.874 0.001 1 40 141 5 VAL CA C 59.728 0.047 1 41 141 5 VAL CB C 32.903 0.065 1 42 141 5 VAL CG1 C 21.000 0.076 1 43 141 5 VAL CG2 C 20.447 0.033 1 44 141 5 VAL N N 122.512 0.002 1 45 142 6 PRO HA H 4.351 0.007 1 46 142 6 PRO HB2 H 1.787 0.001 2 47 142 6 PRO HB3 H 2.157 0.010 2 48 142 6 PRO HG2 H 1.909 0.008 2 49 142 6 PRO HG3 H 1.846 0.008 2 50 142 6 PRO HD2 H 3.550 0.009 2 51 142 6 PRO HD3 H 3.828 0.008 2 52 142 6 PRO C C 176.786 0.000 1 53 142 6 PRO CA C 63.072 0.071 1 54 142 6 PRO CB C 31.930 0.004 1 55 142 6 PRO CG C 27.476 0.039 1 56 142 6 PRO CD C 51.037 0.039 1 57 143 7 ARG H H 8.495 0.001 1 58 143 7 ARG HA H 4.218 0.006 1 59 143 7 ARG HB2 H 1.772 0.005 2 60 143 7 ARG HB3 H 1.831 0.004 2 61 143 7 ARG HG2 H 1.643 0.005 2 62 143 7 ARG HG3 H 1.580 0.002 2 63 143 7 ARG HD2 H 3.126 0.001 1 64 143 7 ARG HD3 H 3.126 0.001 1 65 143 7 ARG C C 176.905 0.000 1 66 143 7 ARG CA C 56.505 0.038 1 67 143 7 ARG CB C 30.464 0.041 1 68 143 7 ARG CG C 27.080 0.057 1 69 143 7 ARG CD C 43.246 0.056 1 70 143 7 ARG N N 121.547 0.004 1 71 144 8 GLY H H 8.487 0.001 1 72 144 8 GLY HA2 H 3.895 0.000 1 73 144 8 GLY HA3 H 3.895 0.000 1 74 144 8 GLY C C 173.933 0.000 1 75 144 8 GLY CA C 45.285 0.021 1 76 144 8 GLY N N 110.254 0.010 1 77 145 9 SER H H 8.060 0.002 1 78 145 9 SER HA H 4.244 0.000 1 79 145 9 SER HB2 H 3.679 0.000 1 80 145 9 SER HB3 H 3.679 0.000 1 81 145 9 SER C C 174.295 0.000 1 82 145 9 SER CA C 58.585 0.016 1 83 145 9 SER CB C 63.744 0.043 1 84 145 9 SER N N 115.029 0.006 1 85 146 10 HIS H H 8.379 0.003 1 86 146 10 HIS HA H 4.488 0.000 1 87 146 10 HIS HB2 H 3.051 0.000 2 88 146 10 HIS HB3 H 3.154 0.000 2 89 146 10 HIS C C 174.687 0.000 1 90 146 10 HIS CA C 56.078 0.000 1 91 146 10 HIS CB C 29.461 0.000 1 92 146 10 HIS N N 120.140 0.025 1 93 147 11 MET H H 8.086 0.003 1 94 147 11 MET HA H 3.730 0.009 1 95 147 11 MET HB2 H 1.105 0.008 2 96 147 11 MET HB3 H 0.974 0.004 2 97 147 11 MET HG2 H 2.149 0.000 2 98 147 11 MET HG3 H 1.981 0.000 2 99 147 11 MET HE H 1.829 0.003 1 100 147 11 MET C C 177.111 0.000 1 101 147 11 MET CA C 54.312 0.016 1 102 147 11 MET CB C 31.956 0.039 1 103 147 11 MET CG C 31.916 0.012 1 104 147 11 MET CE C 17.126 0.078 1 105 147 11 MET N N 119.891 0.020 1 106 148 12 GLU H H 9.080 0.002 1 107 148 12 GLU HA H 3.805 0.006 1 108 148 12 GLU HB2 H 1.884 0.014 1 109 148 12 GLU HB3 H 1.884 0.014 1 110 148 12 GLU HG2 H 2.242 0.007 1 111 148 12 GLU HG3 H 2.242 0.007 1 112 148 12 GLU C C 175.563 0.000 1 113 148 12 GLU CA C 59.298 0.035 1 114 148 12 GLU CB C 29.132 0.041 1 115 148 12 GLU CG C 36.418 0.024 1 116 148 12 GLU N N 121.568 0.025 1 117 149 13 TRP H H 6.212 0.003 1 118 149 13 TRP HA H 4.570 0.000 1 119 149 13 TRP HB2 H 3.622 0.000 2 120 149 13 TRP HB3 H 2.688 0.000 2 121 149 13 TRP HD1 H 7.429 0.008 1 122 149 13 TRP HE1 H 10.845 0.003 1 123 149 13 TRP HE3 H 7.278 0.000 1 124 149 13 TRP HZ2 H 7.380 0.003 1 125 149 13 TRP HZ3 H 6.741 0.000 1 126 149 13 TRP HH2 H 6.791 0.000 1 127 149 13 TRP C C 175.212 0.000 1 128 149 13 TRP CA C 53.675 0.006 1 129 149 13 TRP CB C 31.400 0.017 1 130 149 13 TRP CD1 C 129.869 0.000 1 131 149 13 TRP CE3 C 122.296 0.000 1 132 149 13 TRP CZ2 C 114.909 0.000 1 133 149 13 TRP CZ3 C 121.942 0.000 1 134 149 13 TRP CH2 C 124.565 0.000 1 135 149 13 TRP N N 109.912 0.017 1 136 149 13 TRP NE1 N 132.941 0.000 1 137 150 14 TYR H H 7.694 0.003 1 138 150 14 TYR HA H 5.227 0.000 1 139 150 14 TYR HB2 H 2.779 0.000 2 140 150 14 TYR HB3 H 2.394 0.000 2 141 150 14 TYR HD1 H 6.987 0.004 3 142 150 14 TYR HD2 H 6.987 0.004 3 143 150 14 TYR HE1 H 6.782 0.009 3 144 150 14 TYR HE2 H 6.782 0.009 3 145 150 14 TYR C C 175.438 0.000 1 146 150 14 TYR CA C 58.736 0.016 1 147 150 14 TYR CB C 38.144 0.011 1 148 150 14 TYR CD1 C 133.359 0.000 3 149 150 14 TYR CD2 C 133.359 0.000 3 150 150 14 TYR CE1 C 118.324 0.000 3 151 150 14 TYR CE2 C 118.324 0.000 3 152 150 14 TYR N N 122.960 0.019 1 153 151 15 PHE H H 9.252 0.007 1 154 151 15 PHE HA H 4.408 0.000 1 155 151 15 PHE HB2 H 3.273 0.000 2 156 151 15 PHE HB3 H 2.613 0.000 2 157 151 15 PHE HD1 H 7.297 0.006 3 158 151 15 PHE HD2 H 7.297 0.006 3 159 151 15 PHE HE1 H 7.290 0.010 3 160 151 15 PHE HE2 H 7.290 0.010 3 161 151 15 PHE HZ H 7.018 0.005 1 162 151 15 PHE C C 175.543 0.000 1 163 151 15 PHE CA C 57.419 0.024 1 164 151 15 PHE CB C 40.339 0.048 1 165 151 15 PHE CD1 C 131.820 0.000 3 166 151 15 PHE CD2 C 131.820 0.000 3 167 151 15 PHE CE1 C 130.198 0.000 3 168 151 15 PHE CE2 C 130.198 0.000 3 169 151 15 PHE CZ C 130.777 0.000 1 170 151 15 PHE N N 128.698 0.015 1 171 152 16 GLY H H 5.553 0.003 1 172 152 16 GLY HA2 H 3.550 0.009 2 173 152 16 GLY HA3 H 3.796 0.006 2 174 152 16 GLY C C 173.958 0.000 1 175 152 16 GLY CA C 47.545 0.016 1 176 152 16 GLY N N 104.455 0.012 1 177 153 17 LYS H H 8.704 0.002 1 178 153 17 LYS HA H 4.209 0.002 1 179 153 17 LYS HB2 H 1.667 0.003 2 180 153 17 LYS HB3 H 1.897 0.003 2 181 153 17 LYS HG2 H 1.306 0.004 2 182 153 17 LYS HG3 H 1.414 0.004 2 183 153 17 LYS HD2 H 1.685 0.004 1 184 153 17 LYS HD3 H 1.685 0.004 1 185 153 17 LYS HE2 H 3.186 0.007 1 186 153 17 LYS HE3 H 3.186 0.007 1 187 153 17 LYS C C 174.488 0.000 1 188 153 17 LYS CA C 56.995 0.031 1 189 153 17 LYS CB C 31.149 0.048 1 190 153 17 LYS CG C 24.917 0.056 1 191 153 17 LYS CD C 29.328 0.018 1 192 153 17 LYS CE C 43.201 0.025 1 193 153 17 LYS N N 127.586 0.010 1 194 154 18 LEU H H 7.599 0.001 1 195 154 18 LEU HA H 4.400 0.005 1 196 154 18 LEU HB2 H 1.511 0.005 1 197 154 18 LEU HB3 H 1.511 0.005 1 198 154 18 LEU HG H 1.768 0.007 1 199 154 18 LEU HD1 H 1.039 0.009 1 200 154 18 LEU HD2 H 0.668 0.007 1 201 154 18 LEU C C 175.738 0.000 1 202 154 18 LEU CA C 54.836 0.039 1 203 154 18 LEU CB C 44.584 0.024 1 204 154 18 LEU CG C 26.561 0.047 1 205 154 18 LEU CD1 C 24.306 0.024 1 206 154 18 LEU CD2 C 27.360 0.033 1 207 154 18 LEU N N 128.976 0.006 1 208 155 19 GLY H H 9.117 0.002 1 209 155 19 GLY HA2 H 3.924 0.000 2 210 155 19 GLY HA3 H 3.987 0.000 2 211 155 19 GLY C C 173.229 0.000 1 212 155 19 GLY CA C 44.951 0.009 1 213 155 19 GLY N N 114.557 0.017 1 214 156 20 ARG H H 8.583 0.001 1 215 156 20 ARG HA H 3.441 0.006 1 216 156 20 ARG HB2 H 1.588 0.002 2 217 156 20 ARG HB3 H 1.836 0.001 2 218 156 20 ARG HG2 H 0.596 0.002 2 219 156 20 ARG HG3 H 1.107 0.003 2 220 156 20 ARG HD2 H 2.895 0.002 1 221 156 20 ARG HD3 H 2.895 0.002 1 222 156 20 ARG C C 177.951 0.000 1 223 156 20 ARG CA C 60.646 0.079 1 224 156 20 ARG CB C 31.081 0.023 1 225 156 20 ARG CG C 28.045 0.059 1 226 156 20 ARG CD C 42.528 0.057 1 227 156 20 ARG N N 121.869 0.006 1 228 157 21 LYS H H 8.716 0.002 1 229 157 21 LYS HA H 3.952 0.006 1 230 157 21 LYS HB2 H 1.782 0.003 1 231 157 21 LYS HB3 H 1.782 0.003 1 232 157 21 LYS HG2 H 1.377 0.005 2 233 157 21 LYS HG3 H 1.485 0.004 2 234 157 21 LYS HD2 H 1.646 0.005 1 235 157 21 LYS HD3 H 1.646 0.005 1 236 157 21 LYS HE2 H 2.949 0.005 1 237 157 21 LYS HE3 H 2.949 0.005 1 238 157 21 LYS C C 179.835 0.000 1 239 157 21 LYS CA C 59.567 0.053 1 240 157 21 LYS CB C 31.338 0.043 1 241 157 21 LYS CG C 25.011 0.039 1 242 157 21 LYS CD C 28.772 0.046 1 243 157 21 LYS CE C 42.003 0.053 1 244 157 21 LYS N N 118.128 0.006 1 245 158 22 ASP H H 8.121 0.002 1 246 158 22 ASP HA H 4.416 0.005 1 247 158 22 ASP HB2 H 2.520 0.002 2 248 158 22 ASP HB3 H 2.634 0.002 2 249 158 22 ASP C C 178.566 0.000 1 250 158 22 ASP CA C 57.221 0.003 1 251 158 22 ASP CB C 40.631 0.042 1 252 158 22 ASP N N 120.485 0.006 1 253 159 23 ALA H H 8.555 0.001 1 254 159 23 ALA HA H 3.771 0.007 1 255 159 23 ALA HB H 1.376 0.008 1 256 159 23 ALA C C 179.212 0.000 1 257 159 23 ALA CA C 55.347 0.037 1 258 159 23 ALA CB C 18.347 0.043 1 259 159 23 ALA N N 122.311 0.010 1 260 160 24 GLU H H 8.300 0.002 1 261 160 24 GLU HA H 3.768 0.005 1 262 160 24 GLU HB2 H 1.997 0.000 2 263 160 24 GLU HB3 H 2.278 0.002 2 264 160 24 GLU HG2 H 3.024 0.011 2 265 160 24 GLU HG3 H 1.912 0.006 2 266 160 24 GLU C C 177.305 0.000 1 267 160 24 GLU CA C 60.672 0.045 1 268 160 24 GLU CB C 28.416 0.030 1 269 160 24 GLU CG C 37.220 0.043 1 270 160 24 GLU N N 115.994 0.010 1 271 161 25 ARG H H 7.784 0.002 1 272 161 25 ARG HA H 3.876 0.002 1 273 161 25 ARG HB2 H 1.924 0.002 1 274 161 25 ARG HB3 H 1.924 0.002 1 275 161 25 ARG HG2 H 1.564 0.006 2 276 161 25 ARG HG3 H 1.714 0.008 2 277 161 25 ARG HD2 H 3.219 0.006 1 278 161 25 ARG HD3 H 3.219 0.006 1 279 161 25 ARG C C 179.290 0.000 1 280 161 25 ARG CA C 59.310 0.052 1 281 161 25 ARG CB C 29.982 0.067 1 282 161 25 ARG CG C 27.398 0.044 1 283 161 25 ARG CD C 43.266 0.009 1 284 161 25 ARG N N 117.450 0.009 1 285 162 26 GLN H H 7.816 0.001 1 286 162 26 GLN HA H 3.867 0.003 1 287 162 26 GLN HB2 H 1.905 0.004 1 288 162 26 GLN HB3 H 1.905 0.004 1 289 162 26 GLN HG2 H 2.324 0.007 2 290 162 26 GLN HG3 H 2.220 0.009 2 291 162 26 GLN HE21 H 6.988 0.000 1 292 162 26 GLN HE22 H 6.400 0.000 1 293 162 26 GLN C C 179.546 0.000 1 294 162 26 GLN CA C 59.001 0.038 1 295 162 26 GLN CB C 28.535 0.017 1 296 162 26 GLN CG C 34.167 0.048 1 297 162 26 GLN N N 117.113 0.005 1 298 162 26 GLN NE2 N 109.726 0.001 1 299 163 27 LEU H H 8.251 0.002 1 300 163 27 LEU HA H 3.820 0.009 1 301 163 27 LEU HB2 H 1.848 0.010 2 302 163 27 LEU HB3 H 0.898 0.004 2 303 163 27 LEU HD1 H 0.500 0.007 1 304 163 27 LEU HD2 H 0.521 0.007 1 305 163 27 LEU C C 179.443 0.000 1 306 163 27 LEU CA C 57.973 0.038 1 307 163 27 LEU CB C 43.303 0.035 1 308 163 27 LEU CD1 C 27.405 0.029 1 309 163 27 LEU CD2 C 23.641 0.018 1 310 163 27 LEU N N 119.516 0.009 1 311 164 28 LEU H H 8.065 0.002 1 312 164 28 LEU HA H 4.204 0.006 1 313 164 28 LEU HB2 H 1.624 0.005 2 314 164 28 LEU HB3 H 1.755 0.000 2 315 164 28 LEU HG H 1.497 0.002 1 316 164 28 LEU HD1 H 0.835 0.009 1 317 164 28 LEU HD2 H 0.538 0.007 1 318 164 28 LEU C C 175.694 0.000 1 319 164 28 LEU CA C 55.596 0.046 1 320 164 28 LEU CB C 39.922 0.058 1 321 164 28 LEU CG C 26.630 0.024 1 322 164 28 LEU CD1 C 25.265 0.035 1 323 164 28 LEU CD2 C 21.695 0.027 1 324 164 28 LEU N N 117.732 0.017 1 325 165 29 SER H H 7.044 0.001 1 326 165 29 SER HA H 4.306 0.011 1 327 165 29 SER HB2 H 3.917 0.007 1 328 165 29 SER HB3 H 3.917 0.007 1 329 165 29 SER C C 173.599 0.000 1 330 165 29 SER CA C 59.789 0.051 1 331 165 29 SER CB C 64.024 0.066 1 332 165 29 SER N N 116.327 0.008 1 333 166 30 PHE H H 8.551 0.009 1 334 166 30 PHE HA H 4.322 0.000 1 335 166 30 PHE HB2 H 2.917 0.000 2 336 166 30 PHE HB3 H 3.194 0.000 2 337 166 30 PHE HD1 H 7.227 0.006 3 338 166 30 PHE HD2 H 7.227 0.006 3 339 166 30 PHE HE1 H 7.341 0.010 3 340 166 30 PHE HE2 H 7.341 0.010 3 341 166 30 PHE HZ H 7.291 0.001 1 342 166 30 PHE C C 176.883 0.000 1 343 166 30 PHE CA C 59.921 0.000 1 344 166 30 PHE CB C 39.126 0.018 1 345 166 30 PHE CD1 C 131.836 0.000 3 346 166 30 PHE CD2 C 131.836 0.000 3 347 166 30 PHE CE1 C 131.716 0.000 3 348 166 30 PHE CE2 C 131.716 0.000 3 349 166 30 PHE CZ C 129.918 0.000 1 350 166 30 PHE N N 123.590 0.042 1 351 167 31 GLY H H 8.274 0.003 1 352 167 31 GLY HA2 H 3.965 0.002 2 353 167 31 GLY HA3 H 3.185 0.006 2 354 167 31 GLY C C 174.067 0.000 1 355 167 31 GLY CA C 44.712 0.064 1 356 167 31 GLY N N 113.780 0.017 1 357 168 32 ASN H H 6.968 0.002 1 358 168 32 ASN HA H 5.072 0.010 1 359 168 32 ASN HB2 H 3.002 0.006 2 360 168 32 ASN HB3 H 2.842 0.005 2 361 168 32 ASN HD21 H 6.817 0.000 1 362 168 32 ASN HD22 H 6.936 0.000 1 363 168 32 ASN CA C 50.267 0.018 1 364 168 32 ASN CB C 38.625 0.007 1 365 168 32 ASN N N 119.981 0.006 1 366 168 32 ASN ND2 N 113.106 0.000 1 367 169 33 PRO HA H 4.495 0.007 1 368 169 33 PRO HB2 H 2.181 0.003 2 369 169 33 PRO HB3 H 2.013 0.007 2 370 169 33 PRO HG2 H 1.940 0.003 2 371 169 33 PRO HG3 H 1.621 0.000 2 372 169 33 PRO HD2 H 3.742 0.008 2 373 169 33 PRO HD3 H 3.883 0.002 2 374 169 33 PRO C C 177.812 0.000 1 375 169 33 PRO CA C 61.606 0.046 1 376 169 33 PRO CB C 33.212 0.047 1 377 169 33 PRO CG C 26.985 0.056 1 378 169 33 PRO CD C 51.003 0.053 1 379 170 34 ARG H H 8.706 0.002 1 380 170 34 ARG HA H 3.827 0.003 1 381 170 34 ARG HB2 H 1.723 0.001 2 382 170 34 ARG HB3 H 1.912 0.001 2 383 170 34 ARG HG2 H 1.813 0.006 2 384 170 34 ARG HG3 H 2.002 0.010 2 385 170 34 ARG HD2 H 3.298 0.011 2 386 170 34 ARG HD3 H 3.214 0.005 2 387 170 34 ARG C C 176.996 0.000 1 388 170 34 ARG CA C 58.878 0.075 1 389 170 34 ARG CB C 29.917 0.035 1 390 170 34 ARG CG C 28.113 0.079 1 391 170 34 ARG CD C 44.286 0.061 1 392 170 34 ARG N N 123.256 0.013 1 393 171 35 GLY H H 9.521 0.006 1 394 171 35 GLY HA2 H 4.528 0.007 2 395 171 35 GLY HA3 H 3.351 0.005 2 396 171 35 GLY C C 176.003 0.000 1 397 171 35 GLY CA C 45.797 0.020 1 398 171 35 GLY N N 114.429 0.024 1 399 172 36 THR H H 7.842 0.002 1 400 172 36 THR HA H 5.278 0.011 1 401 172 36 THR HB H 3.738 0.008 1 402 172 36 THR HG2 H 1.106 0.006 1 403 172 36 THR C C 174.172 0.000 1 404 172 36 THR CA C 64.712 0.073 1 405 172 36 THR CB C 67.854 0.076 1 406 172 36 THR CG2 C 21.897 0.076 1 407 172 36 THR N N 120.873 0.006 1 408 173 37 PHE H H 8.322 0.003 1 409 173 37 PHE HA H 6.031 0.008 1 410 173 37 PHE HB2 H 2.717 0.010 2 411 173 37 PHE HB3 H 2.883 0.000 2 412 173 37 PHE C C 172.323 0.000 1 413 173 37 PHE CA C 55.355 0.012 1 414 173 37 PHE CB C 44.674 0.020 1 415 173 37 PHE N N 122.731 0.029 1 416 174 38 LEU H H 8.963 0.003 1 417 174 38 LEU HA H 4.789 0.010 1 418 174 38 LEU HB2 H 1.501 0.008 1 419 174 38 LEU HB3 H 1.501 0.008 1 420 174 38 LEU HG H 1.545 0.011 1 421 174 38 LEU HD1 H 0.644 0.005 1 422 174 38 LEU HD2 H -0.055 0.006 1 423 174 38 LEU C C 174.904 0.000 1 424 174 38 LEU CA C 54.643 0.011 1 425 174 38 LEU CB C 45.523 0.058 1 426 174 38 LEU CG C 24.973 0.009 1 427 174 38 LEU CD1 C 25.394 0.044 1 428 174 38 LEU CD2 C 26.410 0.021 1 429 174 38 LEU N N 114.345 0.010 1 430 175 39 ILE H H 9.366 0.003 1 431 175 39 ILE HA H 5.622 0.009 1 432 175 39 ILE HB H 2.181 0.004 1 433 175 39 ILE HG12 H 1.799 0.007 2 434 175 39 ILE HG13 H 1.171 0.002 2 435 175 39 ILE HG2 H 1.161 0.005 1 436 175 39 ILE HD1 H 0.544 0.008 1 437 175 39 ILE C C 172.685 0.000 1 438 175 39 ILE CA C 60.470 0.020 1 439 175 39 ILE CB C 40.167 0.013 1 440 175 39 ILE CG1 C 30.234 0.031 1 441 175 39 ILE CG2 C 18.378 0.026 1 442 175 39 ILE CD1 C 13.358 0.040 1 443 175 39 ILE N N 119.920 0.015 1 444 176 40 ARG H H 9.102 0.004 1 445 176 40 ARG HA H 5.195 0.008 1 446 176 40 ARG HB2 H 2.392 0.002 2 447 176 40 ARG HB3 H 1.311 0.005 2 448 176 40 ARG HG2 H 1.505 0.002 1 449 176 40 ARG HG3 H 1.505 0.002 1 450 176 40 ARG HD2 H 2.422 0.004 1 451 176 40 ARG HD3 H 2.422 0.004 1 452 176 40 ARG C C 175.314 0.000 1 453 176 40 ARG CA C 52.515 0.074 1 454 176 40 ARG CB C 34.349 0.037 1 455 176 40 ARG CG C 26.368 0.036 1 456 176 40 ARG CD C 43.206 0.022 1 457 176 40 ARG N N 124.071 0.011 1 458 177 41 GLU H H 8.838 0.002 1 459 177 41 GLU HA H 4.198 0.008 1 460 177 41 GLU HB2 H 1.815 0.002 2 461 177 41 GLU HB3 H 2.057 0.007 2 462 177 41 GLU HG2 H 2.292 0.008 2 463 177 41 GLU HG3 H 2.384 0.004 2 464 177 41 GLU C C 176.503 0.000 1 465 177 41 GLU CA C 58.251 0.022 1 466 177 41 GLU CB C 30.408 0.056 1 467 177 41 GLU CG C 36.881 0.077 1 468 177 41 GLU N N 121.893 0.014 1 469 178 42 SER H H 7.847 0.004 1 470 178 42 SER HA H 4.688 0.001 1 471 178 42 SER HB2 H 3.400 0.003 2 472 178 42 SER HB3 H 3.866 0.000 2 473 178 42 SER C C 176.500 0.000 1 474 178 42 SER CA C 57.187 0.057 1 475 178 42 SER CB C 63.865 0.069 1 476 178 42 SER N N 115.898 0.026 1 477 179 43 GLU H H 10.901 0.003 1 478 179 43 GLU HA H 4.197 0.004 1 479 179 43 GLU HB2 H 2.258 0.001 1 480 179 43 GLU HB3 H 2.258 0.001 1 481 179 43 GLU HG2 H 2.307 0.011 2 482 179 43 GLU HG3 H 2.451 0.008 2 483 179 43 GLU C C 178.436 0.000 1 484 179 43 GLU CA C 58.352 0.040 1 485 179 43 GLU CB C 31.059 0.024 1 486 179 43 GLU CG C 37.712 0.038 1 487 179 43 GLU N N 131.171 0.011 1 488 180 44 THR H H 8.271 0.003 1 489 180 44 THR HA H 4.239 0.008 1 490 180 44 THR HB H 4.124 0.006 1 491 180 44 THR HG2 H 1.258 0.007 1 492 180 44 THR C C 175.768 0.000 1 493 180 44 THR CA C 63.440 0.066 1 494 180 44 THR CB C 70.734 0.067 1 495 180 44 THR CG2 C 22.472 0.057 1 496 180 44 THR N N 109.814 0.017 1 497 181 45 THR H H 7.822 0.002 1 498 181 45 THR HA H 4.389 0.011 1 499 181 45 THR HB H 3.659 0.006 1 500 181 45 THR HG2 H 1.028 0.005 1 501 181 45 THR C C 173.086 0.000 1 502 181 45 THR CA C 61.269 0.047 1 503 181 45 THR CB C 70.122 0.046 1 504 181 45 THR CG2 C 22.018 0.028 1 505 181 45 THR N N 119.865 0.017 1 506 182 46 LYS H H 8.541 0.001 1 507 182 46 LYS HA H 4.115 0.006 1 508 182 46 LYS HB2 H 1.723 0.003 1 509 182 46 LYS HB3 H 1.723 0.003 1 510 182 46 LYS HG2 H 1.469 0.005 2 511 182 46 LYS HG3 H 1.384 0.006 2 512 182 46 LYS HD2 H 1.656 0.006 1 513 182 46 LYS HD3 H 1.656 0.006 1 514 182 46 LYS HE2 H 2.976 0.006 1 515 182 46 LYS HE3 H 2.976 0.006 1 516 182 46 LYS C C 178.198 0.000 1 517 182 46 LYS CA C 57.662 0.035 1 518 182 46 LYS CB C 31.598 0.049 1 519 182 46 LYS CG C 24.732 0.065 1 520 182 46 LYS CD C 28.915 0.028 1 521 182 46 LYS CE C 42.155 0.065 1 522 182 46 LYS N N 128.057 0.012 1 523 183 47 GLY H H 8.795 0.002 1 524 183 47 GLY HA2 H 3.630 0.001 2 525 183 47 GLY HA3 H 4.164 0.006 2 526 183 47 GLY C C 173.097 0.000 1 527 183 47 GLY CA C 45.460 0.032 1 528 183 47 GLY N N 114.078 0.006 1 529 184 48 ALA H H 7.564 0.001 1 530 184 48 ALA HA H 4.915 0.006 1 531 184 48 ALA HB H 1.383 0.006 1 532 184 48 ALA C C 176.073 0.000 1 533 184 48 ALA CA C 49.746 0.019 1 534 184 48 ALA CB C 20.172 0.029 1 535 184 48 ALA N N 121.093 0.005 1 536 185 49 TYR H H 8.936 0.002 1 537 185 49 TYR HA H 5.180 0.000 1 538 185 49 TYR HB2 H 3.193 0.000 2 539 185 49 TYR HB3 H 2.666 0.000 2 540 185 49 TYR HD1 H 6.980 0.000 3 541 185 49 TYR HD2 H 6.980 0.000 3 542 185 49 TYR HE1 H 7.142 0.014 3 543 185 49 TYR HE2 H 7.142 0.014 3 544 185 49 TYR C C 174.304 0.000 1 545 185 49 TYR CA C 57.031 0.014 1 546 185 49 TYR CB C 42.523 0.030 1 547 185 49 TYR CD1 C 132.754 0.000 3 548 185 49 TYR CD2 C 132.754 0.000 3 549 185 49 TYR CE1 C 118.972 0.000 3 550 185 49 TYR CE2 C 118.972 0.000 3 551 185 49 TYR N N 117.702 0.007 1 552 186 50 SER H H 9.777 0.004 1 553 186 50 SER HA H 5.628 0.007 1 554 186 50 SER HB2 H 3.622 0.001 2 555 186 50 SER HB3 H 3.860 0.003 2 556 186 50 SER C C 172.810 0.000 1 557 186 50 SER CA C 56.897 0.008 1 558 186 50 SER CB C 65.317 0.027 1 559 186 50 SER N N 116.540 0.017 1 560 187 51 LEU H H 9.657 0.004 1 561 187 51 LEU HA H 5.265 0.007 1 562 187 51 LEU HB2 H 1.339 0.004 2 563 187 51 LEU HB3 H 1.995 0.007 2 564 187 51 LEU HG H 1.532 0.005 1 565 187 51 LEU HD1 H 0.737 0.007 1 566 187 51 LEU HD2 H 0.444 0.007 1 567 187 51 LEU C C 174.969 0.000 1 568 187 51 LEU CA C 53.688 0.053 1 569 187 51 LEU CB C 43.853 0.036 1 570 187 51 LEU CG C 27.747 0.032 1 571 187 51 LEU CD1 C 23.921 0.039 1 572 187 51 LEU CD2 C 27.204 0.053 1 573 187 51 LEU N N 129.614 0.021 1 574 188 52 SER H H 9.166 0.003 1 575 188 52 SER HA H 5.325 0.000 1 576 188 52 SER HB2 H 3.413 0.000 1 577 188 52 SER HB3 H 3.413 0.000 1 578 188 52 SER C C 172.258 0.000 1 579 188 52 SER CA C 58.618 0.025 1 580 188 52 SER CB C 65.130 0.023 1 581 188 52 SER N N 126.012 0.021 1 582 189 53 ILE H H 9.047 0.002 1 583 189 53 ILE HA H 4.813 0.001 1 584 189 53 ILE HB H 1.432 0.006 1 585 189 53 ILE HG12 H 0.606 0.000 2 586 189 53 ILE HG13 H 1.534 0.003 2 587 189 53 ILE HG2 H 0.687 0.007 1 588 189 53 ILE HD1 H 0.728 0.007 1 589 189 53 ILE C C 174.311 0.000 1 590 189 53 ILE CA C 59.760 0.021 1 591 189 53 ILE CB C 44.034 0.020 1 592 189 53 ILE CG1 C 27.377 0.022 1 593 189 53 ILE CG2 C 16.981 0.033 1 594 189 53 ILE CD1 C 16.343 0.047 1 595 189 53 ILE N N 123.475 0.011 1 596 190 54 ARG H H 9.005 0.001 1 597 190 54 ARG HA H 4.376 0.012 1 598 190 54 ARG HB2 H 2.007 0.004 2 599 190 54 ARG HB3 H 1.348 0.001 2 600 190 54 ARG HG2 H 1.646 0.003 1 601 190 54 ARG HG3 H 1.646 0.003 1 602 190 54 ARG HD2 H 3.118 0.008 1 603 190 54 ARG HD3 H 3.118 0.008 1 604 190 54 ARG C C 172.691 0.000 1 605 190 54 ARG CA C 56.507 0.077 1 606 190 54 ARG CB C 31.700 0.033 1 607 190 54 ARG CG C 28.239 0.032 1 608 190 54 ARG CD C 43.999 0.040 1 609 190 54 ARG N N 127.235 0.016 1 610 191 55 ASP H H 9.150 0.004 1 611 191 55 ASP HA H 5.354 0.007 1 612 191 55 ASP HB2 H 1.755 0.006 2 613 191 55 ASP HB3 H 2.301 0.002 2 614 191 55 ASP C C 174.454 0.000 1 615 191 55 ASP CA C 51.797 0.013 1 616 191 55 ASP CB C 45.171 0.030 1 617 191 55 ASP N N 130.124 0.008 1 618 192 56 TRP H H 8.367 0.002 1 619 192 56 TRP HA H 4.891 0.000 1 620 192 56 TRP HB2 H 2.749 0.000 2 621 192 56 TRP HB3 H 3.260 0.000 2 622 192 56 TRP HD1 H 7.384 0.001 1 623 192 56 TRP HE1 H 10.268 0.001 1 624 192 56 TRP HE3 H 7.272 0.008 1 625 192 56 TRP HZ2 H 7.414 0.001 1 626 192 56 TRP HZ3 H 7.050 0.007 1 627 192 56 TRP HH2 H 7.186 0.000 1 628 192 56 TRP C C 174.992 0.000 1 629 192 56 TRP CA C 57.815 0.012 1 630 192 56 TRP CB C 33.061 0.032 1 631 192 56 TRP CD1 C 127.311 0.000 1 632 192 56 TRP CE3 C 120.612 0.000 1 633 192 56 TRP CZ2 C 114.752 0.000 1 634 192 56 TRP CZ3 C 122.106 0.000 1 635 192 56 TRP CH2 C 124.598 0.000 1 636 192 56 TRP N N 120.960 0.023 1 637 192 56 TRP NE1 N 130.411 0.000 1 638 193 57 ASP H H 6.718 0.001 1 639 193 57 ASP HA H 3.870 0.007 1 640 193 57 ASP HB2 H 2.755 0.007 2 641 193 57 ASP HB3 H 2.551 0.008 2 642 193 57 ASP C C 173.852 0.000 1 643 193 57 ASP CA C 53.519 0.007 1 644 193 57 ASP CB C 43.310 0.014 1 645 193 57 ASP N N 122.767 0.016 1 646 194 58 ASP H H 7.862 0.001 1 647 194 58 ASP HA H 3.850 0.008 1 648 194 58 ASP HB2 H 2.665 0.007 2 649 194 58 ASP HB3 H 2.582 0.003 2 650 194 58 ASP C C 176.269 0.000 1 651 194 58 ASP CA C 55.552 0.018 1 652 194 58 ASP CB C 40.575 0.038 1 653 194 58 ASP N N 115.219 0.004 1 654 195 59 MET H H 8.164 0.001 1 655 195 59 MET HA H 4.367 0.006 1 656 195 59 MET HB2 H 1.889 0.005 1 657 195 59 MET HB3 H 1.889 0.005 1 658 195 59 MET HG2 H 2.471 0.008 2 659 195 59 MET HG3 H 2.367 0.010 2 660 195 59 MET HE H 1.975 0.002 1 661 195 59 MET C C 177.608 0.000 1 662 195 59 MET CA C 56.737 0.044 1 663 195 59 MET CB C 33.619 0.024 1 664 195 59 MET CG C 32.089 0.034 1 665 195 59 MET CE C 16.934 0.078 1 666 195 59 MET N N 118.867 0.009 1 667 196 60 LYS H H 9.193 0.002 1 668 196 60 LYS HA H 4.076 0.005 1 669 196 60 LYS HB2 H 1.245 0.006 2 670 196 60 LYS HB3 H 1.115 0.008 2 671 196 60 LYS HG2 H 0.933 0.005 1 672 196 60 LYS HG3 H 0.933 0.005 1 673 196 60 LYS HD2 H 0.979 0.005 2 674 196 60 LYS HD3 H 1.113 0.009 2 675 196 60 LYS HE2 H 2.342 0.005 1 676 196 60 LYS HE3 H 2.342 0.005 1 677 196 60 LYS C C 177.446 0.000 1 678 196 60 LYS CA C 56.146 0.075 1 679 196 60 LYS CB C 33.482 0.069 1 680 196 60 LYS CG C 24.656 0.063 1 681 196 60 LYS CD C 28.552 0.032 1 682 196 60 LYS CE C 41.207 0.028 1 683 196 60 LYS N N 118.981 0.009 1 684 197 61 GLY H H 7.456 0.002 1 685 197 61 GLY HA2 H 3.972 0.006 2 686 197 61 GLY HA3 H 3.255 0.007 2 687 197 61 GLY C C 175.457 0.000 1 688 197 61 GLY CA C 45.187 0.045 1 689 197 61 GLY N N 108.873 0.005 1 690 198 62 ASP H H 8.860 0.001 1 691 198 62 ASP HA H 5.128 0.008 1 692 198 62 ASP HB2 H 2.376 0.002 2 693 198 62 ASP HB3 H 2.720 0.004 2 694 198 62 ASP C C 175.202 0.000 1 695 198 62 ASP CA C 55.502 0.025 1 696 198 62 ASP CB C 41.519 0.073 1 697 198 62 ASP N N 127.134 0.011 1 698 199 63 HIS H H 8.507 0.002 1 699 199 63 HIS HA H 4.730 0.000 1 700 199 63 HIS HB2 H 2.962 0.000 2 701 199 63 HIS HB3 H 3.150 0.000 2 702 199 63 HIS HD2 H 6.478 0.000 1 703 199 63 HIS HE1 H 7.031 0.000 1 704 199 63 HIS C C 171.030 0.000 1 705 199 63 HIS CA C 55.924 0.020 1 706 199 63 HIS CB C 29.531 0.017 1 707 199 63 HIS CD2 C 128.233 0.000 1 708 199 63 HIS CE1 C 137.571 0.000 1 709 199 63 HIS N N 119.757 0.013 1 710 200 64 VAL H H 8.705 0.004 1 711 200 64 VAL HA H 4.785 0.002 1 712 200 64 VAL HB H 1.628 0.003 1 713 200 64 VAL HG1 H 0.154 0.006 1 714 200 64 VAL HG2 H 0.761 0.006 1 715 200 64 VAL C C 175.163 0.000 1 716 200 64 VAL CA C 60.291 0.026 1 717 200 64 VAL CB C 34.530 0.063 1 718 200 64 VAL CG1 C 22.257 0.049 1 719 200 64 VAL CG2 C 23.132 0.031 1 720 200 64 VAL N N 119.858 0.009 1 721 201 65 LYS H H 8.653 0.003 1 722 201 65 LYS HA H 4.414 0.003 1 723 201 65 LYS HB2 H 1.736 0.005 2 724 201 65 LYS HB3 H 1.359 0.004 2 725 201 65 LYS C C 173.985 0.000 1 726 201 65 LYS CA C 55.461 0.052 1 727 201 65 LYS CB C 38.261 0.061 1 728 201 65 LYS CD C 30.872 0.075 1 729 201 65 LYS N N 125.858 0.011 1 730 202 66 HIS H H 8.506 0.009 1 731 202 66 HIS HA H 5.677 0.000 1 732 202 66 HIS HB2 H 2.552 0.000 2 733 202 66 HIS HB3 H 2.744 0.000 2 734 202 66 HIS HD2 H 6.902 0.003 1 735 202 66 HIS HE1 H 7.155 0.002 1 736 202 66 HIS C C 174.457 0.000 1 737 202 66 HIS CA C 54.413 0.034 1 738 202 66 HIS CB C 34.245 0.068 1 739 202 66 HIS CD2 C 120.619 0.000 1 740 202 66 HIS CE1 C 137.519 0.051 1 741 202 66 HIS N N 118.633 0.025 1 742 203 67 TYR H H 9.882 0.005 1 743 203 67 TYR HA H 4.954 0.000 1 744 203 67 TYR HB2 H 2.866 0.000 1 745 203 67 TYR HB3 H 2.866 0.000 1 746 203 67 TYR HD1 H 6.977 0.001 3 747 203 67 TYR HD2 H 6.977 0.001 3 748 203 67 TYR HE1 H 6.755 0.006 3 749 203 67 TYR HE2 H 6.755 0.006 3 750 203 67 TYR C C 175.117 0.000 1 751 203 67 TYR CA C 56.986 0.018 1 752 203 67 TYR CB C 41.477 0.071 1 753 203 67 TYR CD1 C 133.812 0.000 3 754 203 67 TYR CD2 C 133.812 0.000 3 755 203 67 TYR CE1 C 118.470 0.000 3 756 203 67 TYR CE2 C 118.470 0.000 3 757 203 67 TYR N N 122.086 0.015 1 758 204 68 LYS H H 9.643 0.005 1 759 204 68 LYS HA H 4.538 0.000 1 760 204 68 LYS HB2 H 1.141 0.007 2 761 204 68 LYS HB3 H 1.540 0.008 2 762 204 68 LYS HG2 H 1.068 0.002 1 763 204 68 LYS HG3 H 1.068 0.002 1 764 204 68 LYS HD2 H 1.244 0.005 2 765 204 68 LYS HD3 H 1.193 0.006 2 766 204 68 LYS HE2 H 2.543 0.006 1 767 204 68 LYS HE3 H 2.543 0.006 1 768 204 68 LYS C C 175.565 0.000 1 769 204 68 LYS CA C 56.260 0.068 1 770 204 68 LYS CB C 32.482 0.052 1 771 204 68 LYS CG C 24.700 0.063 1 772 204 68 LYS CD C 28.601 0.061 1 773 204 68 LYS CE C 41.189 0.023 1 774 204 68 LYS N N 125.076 0.041 1 775 205 69 ILE H H 9.119 0.003 1 776 205 69 ILE HA H 4.400 0.009 1 777 205 69 ILE HB H 1.800 0.003 1 778 205 69 ILE HG12 H 0.692 0.011 2 779 205 69 ILE HG13 H 1.606 0.005 2 780 205 69 ILE HG2 H 0.914 0.007 1 781 205 69 ILE HD1 H 0.766 0.008 1 782 205 69 ILE C C 175.288 0.000 1 783 205 69 ILE CA C 60.355 0.047 1 784 205 69 ILE CB C 39.420 0.064 1 785 205 69 ILE CG1 C 26.884 0.022 1 786 205 69 ILE CG2 C 18.565 0.044 1 787 205 69 ILE CD1 C 15.865 0.063 1 788 205 69 ILE N N 127.477 0.021 1 789 206 70 ARG H H 8.165 0.003 1 790 206 70 ARG HA H 4.619 0.004 1 791 206 70 ARG HB2 H 1.546 0.009 2 792 206 70 ARG HB3 H 0.715 0.010 2 793 206 70 ARG HG2 H 1.361 0.002 1 794 206 70 ARG HG3 H 1.361 0.002 1 795 206 70 ARG HD2 H 3.021 0.001 2 796 206 70 ARG HD3 H 3.082 0.004 2 797 206 70 ARG C C 173.595 0.000 1 798 206 70 ARG CA C 54.119 0.054 1 799 206 70 ARG CB C 33.001 0.035 1 800 206 70 ARG CG C 28.477 0.063 1 801 206 70 ARG CD C 43.306 0.044 1 802 206 70 ARG N N 126.517 0.012 1 803 207 71 LYS H H 8.464 0.002 1 804 207 71 LYS HA H 4.922 0.009 1 805 207 71 LYS HB2 H 1.477 0.009 2 806 207 71 LYS HB3 H 1.730 0.004 2 807 207 71 LYS HG2 H 0.769 0.002 2 808 207 71 LYS HG3 H 1.180 0.005 2 809 207 71 LYS HD2 H 0.945 0.001 2 810 207 71 LYS HD3 H 1.348 0.004 2 811 207 71 LYS HE2 H 2.810 0.008 2 812 207 71 LYS HE3 H 2.892 0.007 2 813 207 71 LYS C C 177.308 0.000 1 814 207 71 LYS CA C 54.149 0.032 1 815 207 71 LYS CB C 35.274 0.038 1 816 207 71 LYS CG C 24.601 0.078 1 817 207 71 LYS CD C 28.305 0.043 1 818 207 71 LYS CE C 42.805 0.064 1 819 207 71 LYS N N 119.528 0.010 1 820 208 72 LEU H H 8.645 0.002 1 821 208 72 LEU HA H 4.435 0.008 1 822 208 72 LEU HB2 H 1.477 0.007 1 823 208 72 LEU HB3 H 1.477 0.007 1 824 208 72 LEU HG H 1.641 0.003 1 825 208 72 LEU HD1 H 0.693 0.007 1 826 208 72 LEU HD2 H 0.728 0.004 1 827 208 72 LEU C C 178.250 0.000 1 828 208 72 LEU CA C 54.456 0.045 1 829 208 72 LEU CB C 43.001 0.046 1 830 208 72 LEU CG C 26.904 0.014 1 831 208 72 LEU CD1 C 24.971 0.033 1 832 208 72 LEU CD2 C 23.750 0.024 1 833 208 72 LEU N N 129.722 0.009 1 834 209 73 ASP H H 8.824 0.002 1 835 209 73 ASP HA H 4.272 0.009 1 836 209 73 ASP HB2 H 2.579 0.004 1 837 209 73 ASP HB3 H 2.579 0.004 1 838 209 73 ASP C C 176.929 0.000 1 839 209 73 ASP CA C 56.874 0.007 1 840 209 73 ASP CB C 40.172 0.020 1 841 209 73 ASP N N 124.604 0.006 1 842 210 74 ASN H H 8.341 0.002 1 843 210 74 ASN HA H 4.643 0.005 1 844 210 74 ASN HB2 H 2.842 0.003 1 845 210 74 ASN HB3 H 2.842 0.003 1 846 210 74 ASN HD21 H 7.515 0.000 1 847 210 74 ASN HD22 H 6.830 0.000 1 848 210 74 ASN C C 174.877 0.000 1 849 210 74 ASN CA C 52.879 0.003 1 850 210 74 ASN CB C 37.939 0.006 1 851 210 74 ASN N N 116.327 0.007 1 852 210 74 ASN ND2 N 112.294 0.055 1 853 211 75 GLY H H 7.485 0.001 1 854 211 75 GLY HA2 H 4.043 0.001 2 855 211 75 GLY HA3 H 3.843 0.001 2 856 211 75 GLY C C 172.971 0.000 1 857 211 75 GLY CA C 45.442 0.033 1 858 211 75 GLY N N 107.738 0.007 1 859 212 76 GLY H H 8.177 0.001 1 860 212 76 GLY HA2 H 3.792 0.007 2 861 212 76 GLY HA3 H 4.327 0.005 2 862 212 76 GLY C C 173.174 0.000 1 863 212 76 GLY CA C 44.363 0.023 1 864 212 76 GLY N N 109.568 0.004 1 865 213 77 TYR H H 9.351 0.003 1 866 213 77 TYR HA H 5.575 0.000 1 867 213 77 TYR HB2 H 2.679 0.000 2 868 213 77 TYR HB3 H 2.781 0.000 2 869 213 77 TYR HD1 H 6.899 0.009 3 870 213 77 TYR HD2 H 6.899 0.009 3 871 213 77 TYR HE1 H 6.927 0.005 3 872 213 77 TYR HE2 H 6.927 0.005 3 873 213 77 TYR C C 177.165 0.000 1 874 213 77 TYR CA C 57.685 0.001 1 875 213 77 TYR CB C 41.612 0.053 1 876 213 77 TYR CD1 C 133.178 0.000 3 877 213 77 TYR CD2 C 133.178 0.000 3 878 213 77 TYR CE1 C 118.383 0.000 3 879 213 77 TYR CE2 C 118.383 0.000 3 880 213 77 TYR N N 117.910 0.009 1 881 214 78 TYR H H 9.170 0.003 1 882 214 78 TYR HA H 5.245 0.000 1 883 214 78 TYR HB2 H 3.358 0.000 2 884 214 78 TYR HB3 H 2.841 0.000 2 885 214 78 TYR HD1 H 6.643 0.010 3 886 214 78 TYR HD2 H 6.643 0.010 3 887 214 78 TYR HE1 H 6.476 0.003 3 888 214 78 TYR HE2 H 6.476 0.003 3 889 214 78 TYR C C 172.594 0.000 1 890 214 78 TYR CA C 57.892 0.031 1 891 214 78 TYR CB C 41.156 0.066 1 892 214 78 TYR CD1 C 133.566 0.000 3 893 214 78 TYR CD2 C 133.566 0.000 3 894 214 78 TYR CE1 C 118.031 0.000 3 895 214 78 TYR CE2 C 118.031 0.000 3 896 214 78 TYR N N 116.298 0.015 1 897 215 79 ILE H H 9.794 0.009 1 898 215 79 ILE HA H 4.463 0.004 1 899 215 79 ILE HB H 1.682 0.002 1 900 215 79 ILE HG12 H 1.626 0.002 2 901 215 79 ILE HG13 H 0.908 0.000 2 902 215 79 ILE HG2 H 1.013 0.007 1 903 215 79 ILE HD1 H 0.372 0.007 1 904 215 79 ILE C C 176.853 0.000 1 905 215 79 ILE CA C 63.389 0.052 1 906 215 79 ILE CB C 40.382 0.057 1 907 215 79 ILE CG1 C 29.407 0.041 1 908 215 79 ILE CG2 C 17.635 0.044 1 909 215 79 ILE CD1 C 14.345 0.053 1 910 215 79 ILE N N 120.631 0.021 1 911 216 80 THR H H 8.851 0.004 1 912 216 80 THR HA H 5.135 0.006 1 913 216 80 THR HB H 4.582 0.009 1 914 216 80 THR HG2 H 1.408 0.010 1 915 216 80 THR CA C 58.086 0.078 1 916 216 80 THR CB C 69.977 0.048 1 917 216 80 THR CG2 C 20.904 0.041 1 918 216 80 THR N N 114.647 0.024 1 919 217 81 THR HA H 3.337 0.007 1 920 217 81 THR HB H 4.037 0.008 1 921 217 81 THR HG2 H 0.950 0.006 1 922 217 81 THR C C 175.574 0.000 1 923 217 81 THR CA C 64.861 0.018 1 924 217 81 THR CB C 68.837 0.076 1 925 217 81 THR CG2 C 22.126 0.076 1 926 218 82 ARG H H 7.845 0.002 1 927 218 82 ARG HA H 4.099 0.005 1 928 218 82 ARG HB2 H 1.938 0.001 2 929 218 82 ARG HB3 H 1.723 0.003 2 930 218 82 ARG HG2 H 1.641 0.001 1 931 218 82 ARG HG3 H 1.641 0.001 1 932 218 82 ARG HD2 H 3.226 0.002 1 933 218 82 ARG HD3 H 3.226 0.002 1 934 218 82 ARG C C 175.508 0.000 1 935 218 82 ARG CA C 57.080 0.053 1 936 218 82 ARG CB C 30.414 0.022 1 937 218 82 ARG CG C 27.541 0.028 1 938 218 82 ARG CD C 43.219 0.009 1 939 218 82 ARG N N 118.089 0.017 1 940 219 83 ALA H H 7.795 0.003 1 941 219 83 ALA HA H 4.329 0.011 1 942 219 83 ALA HB H 1.058 0.005 1 943 219 83 ALA C C 172.715 0.000 1 944 219 83 ALA CA C 51.826 0.005 1 945 219 83 ALA CB C 19.726 0.046 1 946 219 83 ALA N N 124.301 0.015 1 947 220 84 GLN H H 7.785 0.002 1 948 220 84 GLN HA H 5.053 0.011 1 949 220 84 GLN HB2 H 1.598 0.005 2 950 220 84 GLN HB3 H 1.691 0.005 2 951 220 84 GLN HG2 H 1.875 0.008 2 952 220 84 GLN HG3 H 2.012 0.005 2 953 220 84 GLN HE21 H 7.349 0.000 1 954 220 84 GLN HE22 H 6.509 0.000 1 955 220 84 GLN C C 175.431 0.000 1 956 220 84 GLN CA C 53.347 0.019 1 957 220 84 GLN CB C 31.406 0.040 1 958 220 84 GLN CG C 33.260 0.062 1 959 220 84 GLN N N 119.702 0.008 1 960 220 84 GLN NE2 N 110.780 0.002 1 961 221 85 PHE H H 9.237 0.002 1 962 221 85 PHE HA H 4.890 0.000 1 963 221 85 PHE HB2 H 3.371 0.000 2 964 221 85 PHE HB3 H 2.614 0.000 2 965 221 85 PHE HD1 H 7.190 0.008 3 966 221 85 PHE HD2 H 7.190 0.008 3 967 221 85 PHE HE1 H 6.975 0.000 3 968 221 85 PHE HE2 H 6.975 0.000 3 969 221 85 PHE HZ H 5.767 0.000 1 970 221 85 PHE C C 175.854 0.000 1 971 221 85 PHE CA C 57.106 0.004 1 972 221 85 PHE CB C 44.030 0.043 1 973 221 85 PHE CD1 C 132.585 0.000 3 974 221 85 PHE CD2 C 132.585 0.000 3 975 221 85 PHE CE1 C 131.387 0.000 3 976 221 85 PHE CE2 C 131.387 0.000 3 977 221 85 PHE CZ C 128.754 0.000 1 978 221 85 PHE N N 118.122 0.012 1 979 222 86 GLU H H 9.104 0.002 1 980 222 86 GLU HA H 4.221 0.007 1 981 222 86 GLU HB2 H 2.267 0.008 1 982 222 86 GLU HB3 H 2.267 0.008 1 983 222 86 GLU HG2 H 2.369 0.009 2 984 222 86 GLU HG3 H 2.478 0.008 2 985 222 86 GLU C C 176.880 0.000 1 986 222 86 GLU CA C 59.536 0.037 1 987 222 86 GLU CB C 30.727 0.054 1 988 222 86 GLU CG C 36.895 0.021 1 989 222 86 GLU N N 122.100 0.011 1 990 223 87 THR H H 7.345 0.002 1 991 223 87 THR HA H 4.924 0.006 1 992 223 87 THR HB H 4.652 0.012 1 993 223 87 THR HG2 H 1.283 0.005 1 994 223 87 THR C C 174.750 0.000 1 995 223 87 THR CA C 58.343 0.029 1 996 223 87 THR CB C 73.230 0.071 1 997 223 87 THR CG2 C 21.865 0.029 1 998 223 87 THR N N 101.818 0.005 1 999 224 88 LEU H H 8.740 0.003 1 1000 224 88 LEU HA H 3.641 0.007 1 1001 224 88 LEU HB2 H 1.051 0.005 2 1002 224 88 LEU HB3 H 1.570 0.003 2 1003 224 88 LEU HG H 0.660 0.005 1 1004 224 88 LEU HD1 H 0.133 0.009 1 1005 224 88 LEU HD2 H 0.178 0.007 1 1006 224 88 LEU C C 178.340 0.000 1 1007 224 88 LEU CA C 57.040 0.036 1 1008 224 88 LEU CB C 41.998 0.033 1 1009 224 88 LEU CG C 26.332 0.073 1 1010 224 88 LEU CD1 C 24.544 0.055 1 1011 224 88 LEU CD2 C 23.152 0.021 1 1012 224 88 LEU N N 121.049 0.011 1 1013 225 89 GLN H H 8.762 0.001 1 1014 225 89 GLN HA H 3.967 0.003 1 1015 225 89 GLN HB2 H 2.136 0.011 2 1016 225 89 GLN HB3 H 2.313 0.007 2 1017 225 89 GLN HG2 H 2.631 0.009 2 1018 225 89 GLN HG3 H 2.511 0.010 2 1019 225 89 GLN HE21 H 7.490 0.000 1 1020 225 89 GLN HE22 H 7.041 0.000 1 1021 225 89 GLN C C 178.196 0.000 1 1022 225 89 GLN CA C 59.804 0.050 1 1023 225 89 GLN CB C 27.997 0.026 1 1024 225 89 GLN CG C 33.982 0.023 1 1025 225 89 GLN N N 118.131 0.009 1 1026 225 89 GLN NE2 N 111.770 0.003 1 1027 226 90 GLN H H 7.876 0.004 1 1028 226 90 GLN HA H 3.963 0.008 1 1029 226 90 GLN HB2 H 2.327 0.008 1 1030 226 90 GLN HB3 H 2.327 0.008 1 1031 226 90 GLN HG2 H 2.561 0.008 2 1032 226 90 GLN HG3 H 2.495 0.010 2 1033 226 90 GLN HE21 H 7.226 0.000 1 1034 226 90 GLN HE22 H 7.604 0.000 1 1035 226 90 GLN C C 177.938 0.000 1 1036 226 90 GLN CA C 58.794 0.027 1 1037 226 90 GLN CB C 29.488 0.026 1 1038 226 90 GLN CG C 34.840 0.041 1 1039 226 90 GLN N N 119.113 0.012 1 1040 226 90 GLN NE2 N 112.042 0.005 1 1041 227 91 LEU H H 7.029 0.002 1 1042 227 91 LEU HA H 2.130 0.008 1 1043 227 91 LEU HB2 H 1.220 0.005 2 1044 227 91 LEU HB3 H 1.759 0.004 2 1045 227 91 LEU HG H 1.553 0.002 1 1046 227 91 LEU HD1 H 0.911 0.005 1 1047 227 91 LEU HD2 H 0.507 0.008 1 1048 227 91 LEU C C 177.375 0.000 1 1049 227 91 LEU CA C 59.200 0.058 1 1050 227 91 LEU CB C 41.624 0.029 1 1051 227 91 LEU CG C 27.479 0.039 1 1052 227 91 LEU CD1 C 27.892 0.034 1 1053 227 91 LEU CD2 C 24.150 0.036 1 1054 227 91 LEU N N 123.782 0.005 1 1055 228 92 VAL H H 7.972 0.004 1 1056 228 92 VAL HA H 2.766 0.006 1 1057 228 92 VAL HB H 1.414 0.006 1 1058 228 92 VAL HG1 H 0.132 0.007 1 1059 228 92 VAL HG2 H -0.450 0.006 1 1060 228 92 VAL C C 178.577 0.000 1 1061 228 92 VAL CA C 66.455 0.012 1 1062 228 92 VAL CB C 31.304 0.042 1 1063 228 92 VAL CG1 C 20.877 0.033 1 1064 228 92 VAL CG2 C 22.814 0.042 1 1065 228 92 VAL N N 119.694 0.008 1 1066 229 93 GLN H H 8.106 0.001 1 1067 229 93 GLN HA H 3.736 0.007 1 1068 229 93 GLN HB2 H 2.019 0.003 2 1069 229 93 GLN HB3 H 2.099 0.005 2 1070 229 93 GLN HG2 H 2.379 0.006 1 1071 229 93 GLN HG3 H 2.379 0.006 1 1072 229 93 GLN HE21 H 6.831 0.000 1 1073 229 93 GLN HE22 H 7.701 0.000 1 1074 229 93 GLN C C 178.367 0.000 1 1075 229 93 GLN CA C 59.162 0.019 1 1076 229 93 GLN CB C 28.056 0.034 1 1077 229 93 GLN CG C 33.650 0.017 1 1078 229 93 GLN N N 119.975 0.010 1 1079 229 93 GLN NE2 N 112.463 0.004 1 1080 230 94 HIS H H 7.629 0.001 1 1081 230 94 HIS HA H 4.007 0.000 1 1082 230 94 HIS HB2 H 2.587 0.000 2 1083 230 94 HIS HB3 H 2.833 0.000 2 1084 230 94 HIS HD2 H 5.025 0.005 1 1085 230 94 HIS HE1 H 7.687 0.001 1 1086 230 94 HIS C C 177.663 0.000 1 1087 230 94 HIS CA C 60.239 0.018 1 1088 230 94 HIS CB C 30.642 0.023 1 1089 230 94 HIS CD2 C 121.579 0.000 1 1090 230 94 HIS CE1 C 138.346 0.046 1 1091 230 94 HIS N N 118.594 0.008 1 1092 231 95 TYR H H 7.451 0.003 1 1093 231 95 TYR HA H 4.877 0.000 1 1094 231 95 TYR HB2 H 2.153 0.000 2 1095 231 95 TYR HB3 H 3.130 0.000 2 1096 231 95 TYR HD1 H 7.209 0.003 3 1097 231 95 TYR HD2 H 7.209 0.003 3 1098 231 95 TYR HE1 H 6.839 0.007 3 1099 231 95 TYR HE2 H 6.839 0.007 3 1100 231 95 TYR C C 175.464 0.000 1 1101 231 95 TYR CA C 60.105 0.043 1 1102 231 95 TYR CB C 37.523 0.031 1 1103 231 95 TYR CD1 C 134.335 0.000 3 1104 231 95 TYR CD2 C 134.335 0.000 3 1105 231 95 TYR CE1 C 117.731 0.000 3 1106 231 95 TYR CE2 C 117.731 0.000 3 1107 231 95 TYR N N 114.527 0.024 1 1108 232 96 SER H H 7.613 0.003 1 1109 232 96 SER HA H 4.834 0.001 1 1110 232 96 SER HB2 H 3.750 0.000 2 1111 232 96 SER HB3 H 3.890 0.000 2 1112 232 96 SER C C 175.106 0.000 1 1113 232 96 SER CA C 59.868 0.024 1 1114 232 96 SER CB C 63.342 0.025 1 1115 232 96 SER N N 114.292 0.012 1 1116 233 97 GLU H H 7.257 0.002 1 1117 233 97 GLU HA H 4.162 0.005 1 1118 233 97 GLU HB2 H 1.969 0.001 1 1119 233 97 GLU HB3 H 1.969 0.001 1 1120 233 97 GLU HG2 H 2.142 0.007 2 1121 233 97 GLU HG3 H 2.419 0.007 2 1122 233 97 GLU C C 176.709 0.000 1 1123 233 97 GLU CA C 57.553 0.044 1 1124 233 97 GLU CB C 30.558 0.032 1 1125 233 97 GLU CG C 36.181 0.023 1 1126 233 97 GLU N N 121.606 0.011 1 1127 234 98 ARG H H 7.551 0.002 1 1128 234 98 ARG HA H 4.222 0.008 1 1129 234 98 ARG HB2 H 1.545 0.002 2 1130 234 98 ARG HB3 H 1.795 0.001 2 1131 234 98 ARG HG2 H 1.411 0.008 2 1132 234 98 ARG HG3 H 1.282 0.005 2 1133 234 98 ARG HD2 H 2.981 0.007 1 1134 234 98 ARG HD3 H 2.981 0.007 1 1135 234 98 ARG C C 172.677 0.000 1 1136 234 98 ARG CA C 54.614 0.023 1 1137 234 98 ARG CB C 31.710 0.036 1 1138 234 98 ARG CG C 25.957 0.059 1 1139 234 98 ARG CD C 43.115 0.026 1 1140 234 98 ARG N N 115.876 0.005 1 1141 235 99 ALA H H 8.388 0.001 1 1142 235 99 ALA HA H 3.863 0.006 1 1143 235 99 ALA HB H 1.189 0.006 1 1144 235 99 ALA C C 177.987 0.000 1 1145 235 99 ALA CA C 54.768 0.030 1 1146 235 99 ALA CB C 18.026 0.027 1 1147 235 99 ALA N N 121.840 0.009 1 1148 236 100 ALA H H 8.231 0.002 1 1149 236 100 ALA HA H 3.977 0.008 1 1150 236 100 ALA HB H 1.291 0.003 1 1151 236 100 ALA C C 176.713 0.000 1 1152 236 100 ALA CA C 52.520 0.043 1 1153 236 100 ALA CB C 18.739 0.056 1 1154 236 100 ALA N N 115.506 0.018 1 1155 237 101 GLY H H 8.229 0.003 1 1156 237 101 GLY HA2 H 4.526 0.004 2 1157 237 101 GLY HA3 H 3.594 0.004 2 1158 237 101 GLY C C 175.737 0.000 1 1159 237 101 GLY CA C 45.199 0.029 1 1160 237 101 GLY N N 105.045 0.013 1 1161 238 102 LEU H H 8.053 0.001 1 1162 238 102 LEU HA H 4.104 0.008 1 1163 238 102 LEU HB2 H 1.746 0.002 2 1164 238 102 LEU HB3 H 1.043 0.005 2 1165 238 102 LEU HG H 1.383 0.003 1 1166 238 102 LEU HD1 H -0.092 0.007 1 1167 238 102 LEU HD2 H -0.284 0.006 1 1168 238 102 LEU C C 176.522 0.000 1 1169 238 102 LEU CA C 54.433 0.031 1 1170 238 102 LEU CB C 42.327 0.067 1 1171 238 102 LEU CG C 26.269 0.061 1 1172 238 102 LEU CD1 C 25.309 0.037 1 1173 238 102 LEU CD2 C 20.804 0.031 1 1174 238 102 LEU N N 119.594 0.012 1 1175 239 103 CYS H H 7.375 0.005 1 1176 239 103 CYS HA H 4.239 0.011 1 1177 239 103 CYS HB2 H 2.796 0.001 2 1178 239 103 CYS HB3 H 3.490 0.011 2 1179 239 103 CYS C C 173.217 0.000 1 1180 239 103 CYS CA C 58.368 0.052 1 1181 239 103 CYS CB C 28.708 0.036 1 1182 239 103 CYS N N 117.044 0.014 1 1183 240 104 CYS H H 7.346 0.001 1 1184 240 104 CYS HA H 4.441 0.004 1 1185 240 104 CYS HB2 H 2.977 0.008 2 1186 240 104 CYS HB3 H 3.139 0.000 2 1187 240 104 CYS C C 170.418 0.000 1 1188 240 104 CYS CA C 56.236 0.061 1 1189 240 104 CYS CB C 29.369 0.014 1 1190 240 104 CYS N N 114.944 0.020 1 1191 241 105 ARG H H 7.880 0.002 1 1192 241 105 ARG HA H 4.058 0.003 1 1193 241 105 ARG HB2 H 1.525 0.003 1 1194 241 105 ARG HB3 H 1.525 0.003 1 1195 241 105 ARG HG2 H 1.201 0.006 2 1196 241 105 ARG HG3 H 1.414 0.004 2 1197 241 105 ARG HD2 H 2.842 0.009 2 1198 241 105 ARG HD3 H 3.070 0.004 2 1199 241 105 ARG C C 174.896 0.000 1 1200 241 105 ARG CA C 56.031 0.053 1 1201 241 105 ARG CB C 31.439 0.040 1 1202 241 105 ARG CG C 27.444 0.029 1 1203 241 105 ARG CD C 43.722 0.051 1 1204 241 105 ARG N N 117.257 0.022 1 1205 242 106 LEU H H 7.667 0.003 1 1206 242 106 LEU HA H 3.902 0.005 1 1207 242 106 LEU HB2 H 0.056 0.001 2 1208 242 106 LEU HB3 H 1.049 0.005 2 1209 242 106 LEU HD1 H -0.125 0.006 1 1210 242 106 LEU HD2 H 0.107 0.007 1 1211 242 106 LEU C C 176.637 0.000 1 1212 242 106 LEU CA C 54.528 0.035 1 1213 242 106 LEU CB C 38.338 0.036 1 1214 242 106 LEU CD1 C 25.086 0.050 1 1215 242 106 LEU CD2 C 22.124 0.023 1 1216 242 106 LEU N N 120.246 0.012 1 1217 243 107 VAL H H 8.345 0.006 1 1218 243 107 VAL HA H 3.936 0.004 1 1219 243 107 VAL HB H 1.667 0.004 1 1220 243 107 VAL HG1 H 0.901 0.005 1 1221 243 107 VAL HG2 H 1.040 0.007 1 1222 243 107 VAL CA C 64.709 0.053 1 1223 243 107 VAL CB C 34.113 0.032 1 1224 243 107 VAL CG1 C 20.916 0.041 1 1225 243 107 VAL CG2 C 22.568 0.032 1 1226 243 107 VAL N N 123.817 0.017 1 1227 244 108 VAL HA H 4.922 0.009 1 1228 244 108 VAL HB H 2.199 0.007 1 1229 244 108 VAL HG1 H 0.892 0.002 1 1230 244 108 VAL HG2 H 1.055 0.005 1 1231 244 108 VAL CA C 58.000 0.061 1 1232 244 108 VAL CB C 34.925 0.054 1 1233 244 108 VAL CG1 C 20.525 0.059 1 1234 244 108 VAL CG2 C 20.525 0.034 1 1235 245 109 PRO HA H 3.859 0.007 1 1236 245 109 PRO HB2 H 1.773 0.003 1 1237 245 109 PRO HB3 H 1.773 0.003 1 1238 245 109 PRO HG2 H 1.898 0.001 2 1239 245 109 PRO HG3 H 2.173 0.003 2 1240 245 109 PRO HD2 H 3.974 0.008 2 1241 245 109 PRO HD3 H 3.716 0.008 2 1242 245 109 PRO C C 176.361 0.000 1 1243 245 109 PRO CA C 61.513 0.056 1 1244 245 109 PRO CB C 32.193 0.069 1 1245 245 109 PRO CG C 28.137 0.031 1 1246 245 109 PRO CD C 51.644 0.018 1 1247 246 110 CYS H H 8.277 0.003 1 1248 246 110 CYS HA H 3.788 0.001 1 1249 246 110 CYS HB2 H 2.554 0.007 1 1250 246 110 CYS HB3 H 2.554 0.007 1 1251 246 110 CYS C C 172.963 0.000 1 1252 246 110 CYS CA C 60.225 0.008 1 1253 246 110 CYS CB C 27.792 0.048 1 1254 246 110 CYS N N 123.122 0.022 1 1255 247 111 HIS H H 8.367 0.003 1 1256 247 111 HIS HA H 4.623 0.000 1 1257 247 111 HIS HB2 H 3.293 0.000 1 1258 247 111 HIS HB3 H 3.293 0.000 1 1259 247 111 HIS HD2 H 7.290 0.013 1 1260 247 111 HIS C C 174.280 0.000 1 1261 247 111 HIS CA C 56.225 0.003 1 1262 247 111 HIS CB C 29.394 0.009 1 1263 247 111 HIS CD2 C 120.011 0.000 1 1264 247 111 HIS N N 125.838 0.013 1 1265 248 112 LYS H H 8.306 0.001 1 1266 248 112 LYS HA H 4.145 0.006 1 1267 248 112 LYS HB2 H 1.768 0.006 2 1268 248 112 LYS HB3 H 1.601 0.007 2 1269 248 112 LYS HG2 H 1.171 0.008 2 1270 248 112 LYS HG3 H 1.289 0.006 2 1271 248 112 LYS HD2 H 1.394 0.005 1 1272 248 112 LYS HD3 H 1.394 0.005 1 1273 248 112 LYS HE2 H 2.525 0.007 2 1274 248 112 LYS HE3 H 2.592 0.008 2 1275 248 112 LYS CA C 58.168 0.044 1 1276 248 112 LYS CB C 33.526 0.028 1 1277 248 112 LYS CG C 25.450 0.077 1 1278 248 112 LYS CD C 29.138 0.022 1 1279 248 112 LYS CE C 42.135 0.055 1 1280 248 112 LYS N N 128.309 0.006 1 stop_ save_