data_30276 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of human RAD18 (198-240) in complex with ubiquitin ; _BMRB_accession_number 30276 _BMRB_flat_file_name bmr30276.str _Entry_type original _Submission_date 2017-04-06 _Accession_date 2017-04-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hu Q. . . 2 Botuyan M. V. . 3 Mer G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 695 "13C chemical shifts" 391 "15N chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-22 update BMRB 'update entry citation' 2017-05-15 original author 'original release' stop_ _Original_release_date 2017-05-08 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Mechanisms of Ubiquitin-Nucleosome Recognition and Regulation of 53BP1 Chromatin Recruitment by RNF168/169 and RAD18 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28506460 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hu Qi . . 2 Botuyan 'Maria Victoria' V. . 3 Cui Gaofeng . . 4 Zhao Debiao . . 5 Mer Georges . . stop_ _Journal_abbreviation 'Mol. Cell' _Journal_name_full 'Molecular cell' _Journal_volume 66 _Journal_issue 4 _Journal_ISSN 1097-4164 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 473 _Page_last 487.e9 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Polyubiquitin-B, E3 ubiquitin-protein ligase RAD18 (E.C.2.3.2.27)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 entity_3 $entity_ZN stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 8576.831 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; MQIFVKTLTGKTITLEVEPS DTIENVKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQKESTLHLVLRLRGG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 ILE 4 PHE 5 VAL 6 LYS 7 THR 8 LEU 9 THR 10 GLY 11 LYS 12 THR 13 ILE 14 THR 15 LEU 16 GLU 17 VAL 18 GLU 19 PRO 20 SER 21 ASP 22 THR 23 ILE 24 GLU 25 ASN 26 VAL 27 LYS 28 ALA 29 LYS 30 ILE 31 GLN 32 ASP 33 LYS 34 GLU 35 GLY 36 ILE 37 PRO 38 PRO 39 ASP 40 GLN 41 GLN 42 ARG 43 LEU 44 ILE 45 PHE 46 ALA 47 GLY 48 LYS 49 GLN 50 LEU 51 GLU 52 ASP 53 GLY 54 ARG 55 THR 56 LEU 57 SER 58 ASP 59 TYR 60 ASN 61 ILE 62 GLN 63 LYS 64 GLU 65 SER 66 THR 67 LEU 68 HIS 69 LEU 70 VAL 71 LEU 72 ARG 73 LEU 74 ARG 75 GLY 76 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 5225.018 _Mol_thiol_state . _Details . _Residue_count 46 _Mol_residue_sequence ; GHMQVTKVDCPVCGVNIPES HINKHLDSCLSREEKKESLR SSVHKR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 195 GLY 2 196 HIS 3 197 MET 4 198 GLN 5 199 VAL 6 200 THR 7 201 LYS 8 202 VAL 9 203 ASP 10 204 CYS 11 205 PRO 12 206 VAL 13 207 CYS 14 208 GLY 15 209 VAL 16 210 ASN 17 211 ILE 18 212 PRO 19 213 GLU 20 214 SER 21 215 HIS 22 216 ILE 23 217 ASN 24 218 LYS 25 219 HIS 26 220 LEU 27 221 ASP 28 222 SER 29 223 CYS 30 224 LEU 31 225 SER 32 226 ARG 33 227 GLU 34 228 GLU 35 229 LYS 36 230 LYS 37 231 GLU 38 232 SER 39 233 LEU 40 234 ARG 41 235 SER 42 236 SER 43 237 VAL 44 238 HIS 45 239 LYS 46 240 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens UBB $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens 'RAD18, RNF73' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . Plasmid . $entity_2 'recombinant technology' . Escherichia coli . Plasmid pTEV stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.6 mM [U-100% 13C; U-100% 15N] RAD18, 3 mM Ubiquitin, 25 mM MES-Bis-TRIS, 50 mM KCl, 10 uM ZnCl2, 90% H2O/10% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling KCl 50 mM 'natural abundance' MES-Bis-TRIS 25 mM 'natural abundance' $entity_2 0.6 mM '[U-100% 13C; U-100% 15N]' $entity_1 3 mM 'natural abundance' $entity_ZN 10 uM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 3 mM RAD18, 0.6 mM [U-100% 13C; U-100% 15N] Ubiquitin, 25 mM MES-Bis-TRIS, 50 mM KCl, 10 uM ZnCl2, 90% H2O/10% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling KCl 50 mM 'natural abundance' MES-Bis-TRIS 25 mM 'natural abundance' $entity_2 3 mM 'natural abundance' $entity_1 0.6 mM '[U-100% 13C; U-100% 15N]' $entity_ZN 10 uM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; 0.9 mM [U-15N] RAD18, 25 mM MES-Bis-TRIS, 50 mM KCl, 10 uM ZnCl2, 90% H2O/10% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling KCl 50 mM 'natural abundance' MES-Bis-TRIS 25 mM 'natural abundance' $entity_2 0.9 mM [U-15N] $entity_ZN 10 uM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details ; 0.9 mM [U-100% 13C; U-100% 15N] RAD18, 25 mM MES-Bis-TRIS, 50 mM KCl, 10 uM ZnCl2, 90% H2O/10% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling KCl 50 mM 'natural abundance' MES-Bis-TRIS 25 mM 'natural abundance' $entity_2 0.9 mM '[U-100% 13C; U-100% 15N]' $entity_ZN 10 uM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type 'gel solution' _Details ; 0.2 mM [U-100% 15N] RAD18, 1.0 mM Ubiquitin, 25 mM MES-Bis-TRIS, 50 mM KCl, 10 uM ZnCl2, 5 % Alkyl-polyethylene glycol (C12E5)/n-hexanol mixture, 90% H2O/10% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'Alkyl-polyethylene glycol (C12E5)/n-hexanol mixture' 5 % 'natural abundance' KCl 50 mM 'natural abundance' MES-Bis-TRIS 25 mM 'natural abundance' $entity_2 0.2 mM '[U-100% 15N]' $entity_1 1.0 mM 'natural abundance' $entity_ZN 10 uM 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type 'gel solution' _Details ; 1.0 mM RAD18, 0.2 mM [U-100% 15N] Ubiquitin, 25 mM MES-Bis-TRIS, 50 mM KCl, 10 uM ZnCl2, 5 % Alkyl-polyethylene glycol (C12E5)/n-hexanol mixture, 90% H2O/10% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'Alkyl-polyethylene glycol (C12E5)/n-hexanol mixture' 5 % 'natural abundance' KCl 50 mM 'natural abundance' MES-Bis-TRIS 25 mM 'natural abundance' $entity_2 1.0 mM 'natural abundance' $entity_1 0.2 mM '[U-100% 15N]' $entity_ZN 10 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_4 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_4 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_4 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_4 save_ save_3D_HNCACB_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_25 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_15N/13C-FILTERED_EDITED_NOESY_26 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N/13C-FILTERED EDITED NOESY' _Sample_label $sample_1 save_ save_3D_15N/13C-FILTERED_EDITED_NOESY_27 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N/13C-FILTERED EDITED NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_IPAP_HSQC_28 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP HSQC' _Sample_label $sample_5 save_ save_2D_1H-15N_IPAP_HSQC_29 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP HSQC' _Sample_label $sample_6 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' 50 . mM pH 6 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D 15N/13C-FILTERED EDITED NOESY' '2D 1H-15N IPAP HSQC' stop_ loop_ _Sample_label $sample_3 $sample_4 $sample_1 $sample_2 $sample_5 $sample_6 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 GLN H H 9.152 0.03 1 2 2 2 GLN HA H 5.295 0.03 1 3 2 2 GLN HB2 H 1.749 0.03 2 4 2 2 GLN HB3 H 1.559 0.03 2 5 2 2 GLN HG2 H 1.861 0.03 2 6 2 2 GLN HG3 H 2.153 0.03 2 7 2 2 GLN HE21 H 6.720 0.03 2 8 2 2 GLN HE22 H 7.560 0.03 2 9 2 2 GLN CA C 54.387 0.3 1 10 2 2 GLN CB C 30.597 0.3 1 11 2 2 GLN CG C 34.455 0.3 1 12 2 2 GLN N N 123.197 0.3 1 13 3 3 ILE H H 8.288 0.03 1 14 3 3 ILE HA H 4.108 0.03 1 15 3 3 ILE HB H 1.671 0.03 1 16 3 3 ILE HG12 H 1.042 0.03 2 17 3 3 ILE HG13 H 0.906 0.03 2 18 3 3 ILE HG2 H 0.569 0.03 1 19 3 3 ILE HD1 H 0.521 0.03 1 20 3 3 ILE CA C 59.546 0.3 1 21 3 3 ILE CB C 41.954 0.3 1 22 3 3 ILE CG1 C 25.011 0.3 1 23 3 3 ILE CG2 C 17.829 0.3 1 24 3 3 ILE CD1 C 14.122 0.3 1 25 3 3 ILE N N 114.700 0.3 1 26 4 4 PHE H H 8.564 0.03 1 27 4 4 PHE HA H 5.441 0.03 1 28 4 4 PHE HB2 H 2.995 0.03 2 29 4 4 PHE HB3 H 2.845 0.03 2 30 4 4 PHE HD1 H 6.979 0.03 3 31 4 4 PHE HD2 H 6.979 0.03 3 32 4 4 PHE CA C 55.349 0.3 1 33 4 4 PHE CB C 41.201 0.3 1 34 4 4 PHE N N 118.645 0.3 1 35 5 5 VAL H H 9.303 0.03 1 36 5 5 VAL HA H 4.622 0.03 1 37 5 5 VAL HB H 1.891 0.03 1 38 5 5 VAL HG1 H 0.671 0.03 2 39 5 5 VAL HG2 H 0.641 0.03 2 40 5 5 VAL CA C 60.380 0.3 1 41 5 5 VAL CB C 33.198 0.3 1 42 5 5 VAL CG1 C 20.666 0.3 2 43 5 5 VAL CG2 C 22.700 0.3 2 44 5 5 VAL N N 122.365 0.3 1 45 6 6 LYS H H 9.020 0.03 1 46 6 6 LYS HA H 5.438 0.03 1 47 6 6 LYS HB2 H 1.274 0.03 2 48 6 6 LYS HB3 H 1.624 0.03 2 49 6 6 LYS HG2 H 1.228 0.03 2 50 6 6 LYS HG3 H 1.529 0.03 2 51 6 6 LYS HD2 H 1.538 0.03 2 52 6 6 LYS HD3 H 1.538 0.03 2 53 6 6 LYS HE2 H 2.858 0.03 2 54 6 6 LYS HE3 H 2.858 0.03 2 55 6 6 LYS CA C 54.393 0.3 1 56 6 6 LYS CB C 35.513 0.3 1 57 6 6 LYS CG C 24.932 0.3 1 58 6 6 LYS CD C 29.563 0.3 1 59 6 6 LYS CE C 41.930 0.3 1 60 6 6 LYS N N 128.436 0.3 1 61 7 7 THR H H 8.921 0.03 1 62 7 7 THR HA H 5.113 0.03 1 63 7 7 THR HB H 4.877 0.03 1 64 7 7 THR HG2 H 1.191 0.03 1 65 7 7 THR CA C 60.523 0.3 1 66 7 7 THR CB C 70.460 0.3 1 67 7 7 THR CG2 C 21.525 0.3 1 68 7 7 THR N N 116.691 0.3 1 69 8 8 LEU H H 9.279 0.03 1 70 8 8 LEU HA H 4.379 0.03 1 71 8 8 LEU HB2 H 1.978 0.03 2 72 8 8 LEU HB3 H 1.722 0.03 2 73 8 8 LEU HG H 1.999 0.03 1 74 8 8 LEU HD1 H 0.932 0.03 2 75 8 8 LEU HD2 H 1.073 0.03 2 76 8 8 LEU CA C 56.932 0.3 1 77 8 8 LEU CB C 40.954 0.3 1 78 8 8 LEU CG C 26.884 0.3 1 79 8 8 LEU CD1 C 22.799 0.3 2 80 8 8 LEU CD2 C 26.660 0.3 2 81 8 8 LEU N N 120.144 0.3 1 82 9 9 THR H H 7.596 0.03 1 83 9 9 THR HA H 4.421 0.03 1 84 9 9 THR HB H 4.561 0.03 1 85 9 9 THR HG2 H 1.147 0.03 1 86 9 9 THR CA C 61.075 0.3 1 87 9 9 THR CB C 68.799 0.3 1 88 9 9 THR CG2 C 21.919 0.3 1 89 9 9 THR N N 104.977 0.3 1 90 10 10 GLY H H 7.614 0.03 1 91 10 10 GLY HA2 H 4.288 0.03 2 92 10 10 GLY HA3 H 3.554 0.03 2 93 10 10 GLY CA C 45.791 0.3 1 94 10 10 GLY N N 108.907 0.3 1 95 11 11 LYS H H 7.419 0.03 1 96 11 11 LYS HA H 4.330 0.03 1 97 11 11 LYS HB2 H 1.790 0.03 2 98 11 11 LYS HB3 H 1.677 0.03 2 99 11 11 LYS HG2 H 1.365 0.03 2 100 11 11 LYS HG3 H 1.156 0.03 2 101 11 11 LYS HD2 H 1.551 0.03 2 102 11 11 LYS HD3 H 1.551 0.03 2 103 11 11 LYS HE2 H 2.853 0.03 2 104 11 11 LYS HE3 H 2.853 0.03 2 105 11 11 LYS CA C 56.531 0.3 1 106 11 11 LYS CB C 33.347 0.3 1 107 11 11 LYS CG C 25.136 0.3 1 108 11 11 LYS CD C 29.361 0.3 1 109 11 11 LYS CE C 41.929 0.3 1 110 11 11 LYS N N 123.067 0.3 1 111 12 12 THR H H 8.678 0.03 1 112 12 12 THR HA H 4.976 0.03 1 113 12 12 THR HB H 3.894 0.03 1 114 12 12 THR HG2 H 1.020 0.03 1 115 12 12 THR CA C 62.448 0.3 1 116 12 12 THR CB C 69.859 0.3 1 117 12 12 THR CG2 C 21.881 0.3 1 118 12 12 THR N N 121.716 0.3 1 119 13 13 ILE H H 9.580 0.03 1 120 13 13 ILE HA H 4.380 0.03 1 121 13 13 ILE HB H 1.818 0.03 1 122 13 13 ILE HG12 H 1.019 0.03 2 123 13 13 ILE HG13 H 1.386 0.03 2 124 13 13 ILE HG2 H 0.811 0.03 1 125 13 13 ILE HD1 H 0.658 0.03 1 126 13 13 ILE CA C 60.179 0.3 1 127 13 13 ILE CB C 41.015 0.3 1 128 13 13 ILE CG1 C 27.040 0.3 1 129 13 13 ILE CG2 C 17.732 0.3 1 130 13 13 ILE CD1 C 14.634 0.3 1 131 13 13 ILE N N 129.138 0.3 1 132 14 14 THR H H 8.730 0.03 1 133 14 14 THR HA H 4.870 0.03 1 134 14 14 THR HB H 3.961 0.03 1 135 14 14 THR HG2 H 1.050 0.03 1 136 14 14 THR CA C 62.181 0.3 1 137 14 14 THR CB C 69.497 0.3 1 138 14 14 THR CG2 C 21.780 0.3 1 139 14 14 THR N N 122.898 0.3 1 140 15 15 LEU H H 8.666 0.03 1 141 15 15 LEU HA H 4.710 0.03 1 142 15 15 LEU HB2 H 1.168 0.03 2 143 15 15 LEU HB3 H 1.309 0.03 2 144 15 15 LEU HG H 1.372 0.03 1 145 15 15 LEU HD1 H 0.655 0.03 2 146 15 15 LEU HD2 H 0.703 0.03 2 147 15 15 LEU CA C 52.889 0.3 1 148 15 15 LEU CB C 46.892 0.3 1 149 15 15 LEU CD1 C 26.995 0.3 2 150 15 15 LEU CD2 C 23.975 0.3 2 151 15 15 LEU N N 125.357 0.3 1 152 16 16 GLU H H 8.085 0.03 1 153 16 16 GLU HA H 4.888 0.03 1 154 16 16 GLU HB2 H 1.823 0.03 2 155 16 16 GLU HB3 H 1.823 0.03 2 156 16 16 GLU HG2 H 2.148 0.03 2 157 16 16 GLU HG3 H 2.049 0.03 2 158 16 16 GLU CA C 55.451 0.3 1 159 16 16 GLU CB C 30.345 0.3 1 160 16 16 GLU CG C 36.612 0.3 1 161 16 16 GLU N N 122.485 0.3 1 162 17 17 VAL H H 8.916 0.03 1 163 17 17 VAL HA H 4.630 0.03 1 164 17 17 VAL HB H 2.315 0.03 1 165 17 17 VAL HG1 H 0.631 0.03 2 166 17 17 VAL HG2 H 0.389 0.03 2 167 17 17 VAL CA C 58.709 0.3 1 168 17 17 VAL CB C 36.429 0.3 1 169 17 17 VAL CG1 C 22.258 0.3 2 170 17 17 VAL CG2 C 19.406 0.3 2 171 17 17 VAL N N 116.691 0.3 1 172 18 18 GLU H H 8.572 0.03 1 173 18 18 GLU HA H 4.875 0.03 1 174 18 18 GLU HB2 H 1.966 0.03 2 175 18 18 GLU HB3 H 1.554 0.03 2 176 18 18 GLU HG2 H 2.051 0.03 2 177 18 18 GLU HG3 H 1.954 0.03 2 178 18 18 GLU CA C 53.535 0.3 1 179 18 18 GLU CB C 31.441 0.3 1 180 18 18 GLU CG C 36.692 0.3 1 181 18 18 GLU N N 120.612 0.3 1 182 19 19 PRO HA H 4.086 0.03 1 183 19 19 PRO HB2 H 2.368 0.03 2 184 19 19 PRO HB3 H 1.936 0.03 2 185 19 19 PRO HG2 H 1.987 0.03 2 186 19 19 PRO HG3 H 2.114 0.03 2 187 19 19 PRO HD2 H 3.728 0.03 2 188 19 19 PRO HD3 H 3.806 0.03 2 189 19 19 PRO CA C 65.580 0.3 1 190 19 19 PRO CB C 31.912 0.3 1 191 19 19 PRO CG C 27.774 0.3 1 192 19 19 PRO CD C 50.867 0.3 1 193 20 20 SER H H 7.082 0.03 1 194 20 20 SER HA H 4.321 0.03 1 195 20 20 SER HB2 H 4.087 0.03 2 196 20 20 SER HB3 H 3.728 0.03 2 197 20 20 SER CA C 57.486 0.3 1 198 20 20 SER CB C 63.350 0.3 1 199 20 20 SER N N 103.912 0.3 1 200 21 21 ASP H H 7.985 0.03 1 201 21 21 ASP HA H 4.628 0.03 1 202 21 21 ASP HB2 H 2.485 0.03 2 203 21 21 ASP HB3 H 2.909 0.03 2 204 21 21 ASP CA C 55.837 0.3 1 205 21 21 ASP CB C 40.816 0.3 1 206 21 21 ASP N N 123.979 0.3 1 207 22 22 THR H H 7.848 0.03 1 208 22 22 THR HA H 4.771 0.03 1 209 22 22 THR HB H 4.771 0.03 1 210 22 22 THR HG2 H 1.201 0.03 1 211 22 22 THR CA C 59.548 0.3 1 212 22 22 THR CB C 71.045 0.3 1 213 22 22 THR CG2 C 22.584 0.3 1 214 22 22 THR N N 109.191 0.3 1 215 23 23 ILE H H 8.537 0.03 1 216 23 23 ILE HA H 3.577 0.03 1 217 23 23 ILE HB H 2.453 0.03 1 218 23 23 ILE HG12 H 1.843 0.03 2 219 23 23 ILE HG13 H 1.240 0.03 2 220 23 23 ILE HG2 H 0.682 0.03 1 221 23 23 ILE HD1 H 0.501 0.03 1 222 23 23 ILE CA C 62.110 0.3 1 223 23 23 ILE CB C 34.214 0.3 1 224 23 23 ILE CG1 C 27.536 0.3 1 225 23 23 ILE CG2 C 18.054 0.3 1 226 23 23 ILE CD1 C 9.106 0.3 1 227 23 23 ILE N N 121.464 0.3 1 228 24 24 GLU HA H 3.835 0.03 1 229 24 24 GLU HB2 H 1.996 0.03 2 230 24 24 GLU HB3 H 1.957 0.03 2 231 24 24 GLU HG2 H 2.276 0.03 2 232 24 24 GLU HG3 H 2.276 0.03 2 233 24 24 GLU CA C 60.535 0.3 1 234 24 24 GLU CB C 28.741 0.3 1 235 24 24 GLU CG C 35.792 0.3 1 236 25 25 ASN H H 7.868 0.03 1 237 25 25 ASN HA H 4.485 0.03 1 238 25 25 ASN HB2 H 3.135 0.03 2 239 25 25 ASN HB3 H 2.782 0.03 2 240 25 25 ASN CA C 55.942 0.3 1 241 25 25 ASN CB C 38.294 0.3 1 242 25 25 ASN N N 121.341 0.3 1 243 26 26 VAL H H 8.070 0.03 1 244 26 26 VAL HA H 3.333 0.03 1 245 26 26 VAL HB H 2.292 0.03 1 246 26 26 VAL HG1 H 0.909 0.03 2 247 26 26 VAL HG2 H 0.633 0.03 2 248 26 26 VAL CA C 67.623 0.3 1 249 26 26 VAL CB C 30.771 0.3 1 250 26 26 VAL CG1 C 23.655 0.3 2 251 26 26 VAL CG2 C 21.107 0.3 2 252 26 26 VAL N N 121.492 0.3 1 253 27 27 LYS H H 8.550 0.03 1 254 27 27 LYS HA H 4.528 0.03 1 255 27 27 LYS HB2 H 1.383 0.03 2 256 27 27 LYS HB3 H 1.905 0.03 2 257 27 27 LYS HG2 H 1.401 0.03 2 258 27 27 LYS HG3 H 1.401 0.03 2 259 27 27 LYS HD2 H 1.601 0.03 2 260 27 27 LYS HD3 H 1.601 0.03 2 261 27 27 LYS HE2 H 2.652 0.03 2 262 27 27 LYS HE3 H 2.510 0.03 2 263 27 27 LYS CA C 59.198 0.3 1 264 27 27 LYS CB C 33.695 0.3 1 265 27 27 LYS CG C 26.361 0.3 1 266 27 27 LYS CD C 30.374 0.3 1 267 27 27 LYS CE C 42.521 0.3 1 268 27 27 LYS N N 119.156 0.3 1 269 28 28 ALA H H 7.964 0.03 1 270 28 28 ALA HA H 4.095 0.03 1 271 28 28 ALA HB H 1.551 0.03 1 272 28 28 ALA CA C 55.240 0.3 1 273 28 28 ALA CB C 17.744 0.3 1 274 28 28 ALA N N 123.647 0.3 1 275 29 29 LYS H H 7.915 0.03 1 276 29 29 LYS HA H 4.143 0.03 1 277 29 29 LYS HB2 H 2.122 0.03 2 278 29 29 LYS HB3 H 1.845 0.03 2 279 29 29 LYS HG2 H 1.733 0.03 2 280 29 29 LYS HG3 H 1.530 0.03 2 281 29 29 LYS HD2 H 1.732 0.03 2 282 29 29 LYS HD3 H 1.386 0.03 2 283 29 29 LYS HE2 H 2.898 0.03 2 284 29 29 LYS HE3 H 2.898 0.03 2 285 29 29 LYS CA C 59.714 0.3 1 286 29 29 LYS CB C 33.502 0.3 1 287 29 29 LYS CG C 26.461 0.3 1 288 29 29 LYS CD C 30.140 0.3 1 289 29 29 LYS CE C 42.231 0.3 1 290 29 29 LYS N N 120.650 0.3 1 291 30 30 ILE H H 8.222 0.03 1 292 30 30 ILE HA H 3.434 0.03 1 293 30 30 ILE HB H 2.262 0.03 1 294 30 30 ILE HG12 H 0.594 0.03 2 295 30 30 ILE HG13 H 1.937 0.03 2 296 30 30 ILE HG2 H 0.635 0.03 1 297 30 30 ILE HD1 H 0.824 0.03 1 298 30 30 ILE CA C 66.140 0.3 1 299 30 30 ILE CB C 36.750 0.3 1 300 30 30 ILE CG1 C 31.076 0.3 1 301 30 30 ILE CG2 C 16.976 0.3 1 302 30 30 ILE CD1 C 14.944 0.3 1 303 30 30 ILE N N 121.644 0.3 1 304 31 31 GLN H H 8.473 0.03 1 305 31 31 GLN HA H 3.782 0.03 1 306 31 31 GLN HB2 H 1.902 0.03 2 307 31 31 GLN HB3 H 2.384 0.03 2 308 31 31 GLN HG2 H 1.841 0.03 2 309 31 31 GLN HG3 H 2.211 0.03 2 310 31 31 GLN CA C 60.003 0.3 1 311 31 31 GLN CB C 27.731 0.3 1 312 31 31 GLN CG C 33.781 0.3 1 313 31 31 GLN N N 123.768 0.3 1 314 32 32 ASP H H 8.125 0.03 1 315 32 32 ASP HA H 4.269 0.03 1 316 32 32 ASP HB2 H 2.786 0.03 2 317 32 32 ASP HB3 H 2.684 0.03 2 318 32 32 ASP CA C 57.423 0.3 1 319 32 32 ASP CB C 40.965 0.3 1 320 32 32 ASP N N 120.339 0.3 1 321 33 33 LYS H H 7.474 0.03 1 322 33 33 LYS HA H 4.230 0.03 1 323 33 33 LYS HB2 H 1.931 0.03 2 324 33 33 LYS HB3 H 1.780 0.03 2 325 33 33 LYS HG2 H 1.544 0.03 2 326 33 33 LYS HG3 H 1.544 0.03 2 327 33 33 LYS HD2 H 1.644 0.03 2 328 33 33 LYS HD3 H 1.644 0.03 2 329 33 33 LYS HE2 H 3.083 0.03 2 330 33 33 LYS HE3 H 3.083 0.03 2 331 33 33 LYS CA C 58.258 0.3 1 332 33 33 LYS CB C 33.974 0.3 1 333 33 33 LYS CG C 25.262 0.3 1 334 33 33 LYS CD C 28.947 0.3 1 335 33 33 LYS CE C 42.168 0.3 1 336 33 33 LYS N N 115.825 0.3 1 337 34 34 GLU H H 8.618 0.03 1 338 34 34 GLU HA H 4.522 0.03 1 339 34 34 GLU HB2 H 2.183 0.03 2 340 34 34 GLU HB3 H 1.614 0.03 2 341 34 34 GLU HG2 H 1.985 0.03 2 342 34 34 GLU HG3 H 2.066 0.03 2 343 34 34 GLU CA C 55.351 0.3 1 344 34 34 GLU CB C 33.060 0.3 1 345 34 34 GLU CG C 35.938 0.3 1 346 34 34 GLU N N 114.061 0.3 1 347 35 35 GLY H H 8.467 0.03 1 348 35 35 GLY HA2 H 4.058 0.03 2 349 35 35 GLY HA3 H 3.840 0.03 2 350 35 35 GLY CA C 45.975 0.3 1 351 35 35 GLY N N 109.309 0.3 1 352 36 36 ILE H H 6.074 0.03 1 353 36 36 ILE HA H 4.322 0.03 1 354 36 36 ILE HB H 1.348 0.03 1 355 36 36 ILE HG12 H 1.022 0.03 2 356 36 36 ILE HG13 H 1.317 0.03 2 357 36 36 ILE HG2 H 0.868 0.03 1 358 36 36 ILE HD1 H 0.708 0.03 1 359 36 36 ILE CA C 57.819 0.3 1 360 36 36 ILE CB C 40.519 0.3 1 361 36 36 ILE CG1 C 26.608 0.3 1 362 36 36 ILE CG2 C 18.116 0.3 1 363 36 36 ILE CD1 C 13.479 0.3 1 364 36 36 ILE N N 120.654 0.3 1 365 37 37 PRO HA H 4.546 0.03 1 366 37 37 PRO HB2 H 1.884 0.03 2 367 37 37 PRO HB3 H 2.301 0.03 2 368 37 37 PRO HG2 H 1.932 0.03 2 369 37 37 PRO HG3 H 1.932 0.03 2 370 37 37 PRO HD2 H 3.509 0.03 2 371 37 37 PRO HD3 H 4.107 0.03 2 372 37 37 PRO CA C 61.569 0.3 1 373 37 37 PRO CB C 31.608 0.3 1 374 37 37 PRO CG C 28.205 0.3 1 375 37 37 PRO CD C 50.954 0.3 1 376 38 38 PRO HA H 4.046 0.03 1 377 38 38 PRO HB2 H 1.944 0.03 2 378 38 38 PRO HB3 H 2.187 0.03 2 379 38 38 PRO HG2 H 2.102 0.03 2 380 38 38 PRO HG3 H 1.542 0.03 2 381 38 38 PRO HD2 H 3.671 0.03 2 382 38 38 PRO HD3 H 3.671 0.03 2 383 38 38 PRO CA C 66.009 0.3 1 384 38 38 PRO CB C 32.888 0.3 1 385 38 38 PRO CG C 27.670 0.3 1 386 38 38 PRO CD C 50.954 0.3 1 387 39 39 ASP H H 8.491 0.03 1 388 39 39 ASP HA H 4.324 0.03 1 389 39 39 ASP HB2 H 2.708 0.03 2 390 39 39 ASP HB3 H 2.616 0.03 2 391 39 39 ASP CA C 55.650 0.3 1 392 39 39 ASP CB C 39.624 0.3 1 393 39 39 ASP N N 113.854 0.3 1 394 40 40 GLN H H 7.748 0.03 1 395 40 40 GLN HA H 4.387 0.03 1 396 40 40 GLN HB2 H 2.326 0.03 2 397 40 40 GLN HB3 H 1.768 0.03 2 398 40 40 GLN HG2 H 2.349 0.03 2 399 40 40 GLN HG3 H 2.349 0.03 2 400 40 40 GLN HE21 H 6.659 0.03 2 401 40 40 GLN HE22 H 7.573 0.03 2 402 40 40 GLN CA C 55.554 0.3 1 403 40 40 GLN CB C 30.277 0.3 1 404 40 40 GLN CG C 34.657 0.3 1 405 40 40 GLN N N 117.469 0.3 1 406 41 41 GLN H H 7.394 0.03 1 407 41 41 GLN HA H 4.052 0.03 1 408 41 41 GLN N N 117.983 0.3 1 409 42 42 ARG H H 8.645 0.03 1 410 42 42 ARG HA H 4.415 0.03 1 411 42 42 ARG HB2 H 1.599 0.03 2 412 42 42 ARG HB3 H 1.805 0.03 2 413 42 42 ARG HG2 H 1.248 0.03 2 414 42 42 ARG HG3 H 1.505 0.03 2 415 42 42 ARG HD2 H 2.786 0.03 2 416 42 42 ARG HD3 H 3.004 0.03 2 417 42 42 ARG CA C 55.199 0.3 1 418 42 42 ARG CB C 32.177 0.3 1 419 42 42 ARG CG C 26.377 0.3 1 420 42 42 ARG CD C 45.357 0.3 1 421 42 42 ARG N N 124.621 0.3 1 422 43 43 LEU H H 8.920 0.03 1 423 43 43 LEU HA H 5.043 0.03 1 424 43 43 LEU HB2 H 1.538 0.03 2 425 43 43 LEU HB3 H 1.018 0.03 2 426 43 43 LEU HG H 1.432 0.03 1 427 43 43 LEU HD1 H 0.684 0.03 2 428 43 43 LEU HD2 H 0.699 0.03 2 429 43 43 LEU CA C 53.215 0.3 1 430 43 43 LEU CB C 45.201 0.3 1 431 43 43 LEU CG C 26.951 0.3 1 432 43 43 LEU CD1 C 24.175 0.3 2 433 43 43 LEU CD2 C 26.484 0.3 2 434 43 43 LEU N N 124.834 0.3 1 435 44 44 ILE H H 9.268 0.03 1 436 44 44 ILE HA H 5.096 0.03 1 437 44 44 ILE HB H 1.692 0.03 1 438 44 44 ILE HG12 H 1.169 0.03 2 439 44 44 ILE HG13 H 1.234 0.03 2 440 44 44 ILE HG2 H 0.629 0.03 1 441 44 44 ILE HD1 H 0.680 0.03 1 442 44 44 ILE CA C 58.488 0.3 1 443 44 44 ILE CB C 41.372 0.3 1 444 44 44 ILE CG1 C 27.825 0.3 1 445 44 44 ILE CG2 C 17.505 0.3 1 446 44 44 ILE CD1 C 13.348 0.3 1 447 44 44 ILE N N 120.041 0.3 1 448 45 45 PHE H H 8.945 0.03 1 449 45 45 PHE HA H 4.936 0.03 1 450 45 45 PHE HB2 H 2.695 0.03 2 451 45 45 PHE HB3 H 3.027 0.03 2 452 45 45 PHE HD1 H 7.339 0.03 3 453 45 45 PHE HD2 H 7.339 0.03 3 454 45 45 PHE CA C 57.537 0.3 1 455 45 45 PHE CB C 44.093 0.3 1 456 45 45 PHE N N 126.362 0.3 1 457 46 46 ALA H H 8.715 0.03 1 458 46 46 ALA HA H 3.629 0.03 1 459 46 46 ALA HB H 0.806 0.03 1 460 46 46 ALA CA C 52.425 0.3 1 461 46 46 ALA CB C 16.790 0.3 1 462 46 46 ALA N N 131.700 0.03 1 463 47 47 GLY H H 8.403 0.03 1 464 47 47 GLY HA2 H 3.249 0.03 2 465 47 47 GLY HA3 H 4.019 0.03 2 466 47 47 GLY CA C 46.236 0.3 1 467 47 47 GLY N N 102.684 0.3 1 468 48 48 LYS H H 7.783 0.03 1 469 48 48 LYS HA H 4.597 0.03 1 470 48 48 LYS HB2 H 1.785 0.03 2 471 48 48 LYS HB3 H 1.785 0.03 2 472 48 48 LYS HG2 H 1.480 0.03 2 473 48 48 LYS HG3 H 1.480 0.03 2 474 48 48 LYS HD2 H 1.855 0.03 2 475 48 48 LYS HD3 H 1.800 0.03 2 476 48 48 LYS HE2 H 3.116 0.03 2 477 48 48 LYS HE3 H 3.116 0.03 2 478 48 48 LYS CA C 54.412 0.3 1 479 48 48 LYS CB C 35.199 0.3 1 480 48 48 LYS CG C 24.381 0.3 1 481 48 48 LYS CD C 29.153 0.3 1 482 48 48 LYS CE C 42.207 0.3 1 483 48 48 LYS N N 118.128 0.3 1 484 49 49 GLN H H 8.740 0.03 1 485 49 49 GLN HA H 4.717 0.03 1 486 49 49 GLN HB2 H 1.928 0.03 2 487 49 49 GLN HB3 H 1.928 0.03 2 488 49 49 GLN HG2 H 2.149 0.03 2 489 49 49 GLN HG3 H 1.942 0.03 2 490 49 49 GLN CA C 54.704 0.3 1 491 49 49 GLN CB C 30.377 0.3 1 492 49 49 GLN CG C 35.277 0.3 1 493 49 49 GLN N N 122.127 0.3 1 494 50 50 LEU H H 8.534 0.03 1 495 50 50 LEU HA H 3.925 0.03 1 496 50 50 LEU HB2 H 0.928 0.03 2 497 50 50 LEU HB3 H 1.381 0.03 2 498 50 50 LEU HG H 1.324 0.03 1 499 50 50 LEU HD1 H 0.477 0.03 2 500 50 50 LEU HD2 H -0.210 0.03 2 501 50 50 LEU CA C 54.629 0.3 1 502 50 50 LEU CB C 41.002 0.3 1 503 50 50 LEU CG C 25.841 0.3 1 504 50 50 LEU CD1 C 25.879 0.3 2 505 50 50 LEU CD2 C 19.443 0.3 2 506 50 50 LEU N N 126.771 0.3 1 507 51 51 GLU H H 8.368 0.03 1 508 51 51 GLU HA H 4.452 0.03 1 509 51 51 GLU HB2 H 2.180 0.03 2 510 51 51 GLU HB3 H 1.858 0.03 2 511 51 51 GLU HG2 H 2.327 0.03 2 512 51 51 GLU HG3 H 2.422 0.03 2 513 51 51 GLU CA C 55.700 0.3 1 514 51 51 GLU CB C 31.793 0.3 1 515 51 51 GLU CG C 36.159 0.3 1 516 51 51 GLU N N 123.561 0.3 1 517 52 52 ASP H H 8.127 0.03 1 518 52 52 ASP HA H 4.291 0.03 1 519 52 52 ASP HB2 H 2.544 0.03 2 520 52 52 ASP HB3 H 2.441 0.03 2 521 52 52 ASP CA C 56.678 0.3 1 522 52 52 ASP CB C 40.785 0.3 1 523 52 52 ASP N N 120.820 0.3 1 524 53 53 GLY HA2 H 3.953 0.03 2 525 53 53 GLY HA3 H 3.953 0.03 2 526 53 53 GLY CA C 45.124 0.3 1 527 54 54 ARG H H 7.438 0.03 1 528 54 54 ARG HA H 4.652 0.03 1 529 54 54 ARG HB2 H 1.989 0.03 2 530 54 54 ARG HB3 H 2.147 0.03 2 531 54 54 ARG HG2 H 1.554 0.03 2 532 54 54 ARG HG3 H 1.728 0.03 2 533 54 54 ARG HD2 H 3.075 0.03 2 534 54 54 ARG HD3 H 3.012 0.03 2 535 54 54 ARG CA C 54.315 0.3 1 536 54 54 ARG CB C 32.673 0.3 1 537 54 54 ARG CG C 27.361 0.3 1 538 54 54 ARG CD C 42.871 0.3 1 539 54 54 ARG N N 119.569 0.3 1 540 55 55 THR H H 8.801 0.03 1 541 55 55 THR HA H 5.193 0.03 1 542 55 55 THR HB H 4.457 0.03 1 543 55 55 THR HG2 H 1.071 0.03 1 544 55 55 THR CA C 59.653 0.3 1 545 55 55 THR CB C 72.459 0.3 1 546 55 55 THR CG2 C 22.584 0.3 1 547 55 55 THR N N 109.042 0.3 1 548 56 56 LEU H H 8.167 0.03 1 549 56 56 LEU HA H 4.005 0.03 1 550 56 56 LEU HB2 H 2.055 0.03 2 551 56 56 LEU HB3 H 1.145 0.03 2 552 56 56 LEU HG H 1.674 0.03 1 553 56 56 LEU HD1 H 0.562 0.03 2 554 56 56 LEU HD2 H 0.708 0.03 2 555 56 56 LEU CA C 58.584 0.3 1 556 56 56 LEU CB C 40.291 0.3 1 557 56 56 LEU CG C 26.506 0.3 1 558 56 56 LEU CD1 C 23.065 0.3 2 559 56 56 LEU CD2 C 26.736 0.3 2 560 56 56 LEU N N 118.137 0.3 1 561 57 57 SER H H 8.309 0.03 1 562 57 57 SER HA H 4.196 0.03 1 563 57 57 SER HB2 H 3.695 0.03 2 564 57 57 SER HB3 H 3.792 0.03 2 565 57 57 SER CA C 61.093 0.3 1 566 57 57 SER CB C 62.502 0.3 1 567 57 57 SER N N 113.454 0.3 1 568 58 58 ASP H H 7.867 0.03 1 569 58 58 ASP HA H 4.227 0.03 1 570 58 58 ASP HB2 H 2.954 0.03 2 571 58 58 ASP HB3 H 2.221 0.03 2 572 58 58 ASP CA C 57.417 0.3 1 573 58 58 ASP CB C 40.284 0.3 1 574 58 58 ASP N N 124.673 0.3 1 575 59 59 TYR H H 7.203 0.03 1 576 59 59 TYR HA H 4.603 0.03 1 577 59 59 TYR HB2 H 2.489 0.03 2 578 59 59 TYR HB3 H 3.457 0.03 2 579 59 59 TYR CA C 58.298 0.3 1 580 59 59 TYR CB C 39.963 0.3 1 581 59 59 TYR N N 115.831 0.3 1 582 60 60 ASN H H 8.097 0.03 1 583 60 60 ASN HA H 4.300 0.03 1 584 60 60 ASN HB2 H 3.269 0.03 2 585 60 60 ASN HB3 H 2.740 0.03 2 586 60 60 ASN HD21 H 7.526 0.03 2 587 60 60 ASN HD22 H 6.784 0.03 2 588 60 60 ASN CA C 54.146 0.3 1 589 60 60 ASN CB C 37.366 0.3 1 590 60 60 ASN N N 116.027 0.3 1 591 61 61 ILE H H 7.230 0.03 1 592 61 61 ILE HA H 3.326 0.03 1 593 61 61 ILE HB H 1.339 0.03 1 594 61 61 ILE HG12 H 1.070 0.03 2 595 61 61 ILE HG13 H -0.487 0.03 2 596 61 61 ILE HG2 H 0.422 0.03 1 597 61 61 ILE HD1 H 0.370 0.03 1 598 61 61 ILE CA C 62.648 0.3 1 599 61 61 ILE CB C 36.727 0.3 1 600 61 61 ILE CG1 C 28.538 0.3 1 601 61 61 ILE CG2 C 17.419 0.3 1 602 61 61 ILE CD1 C 14.702 0.3 1 603 61 61 ILE N N 119.227 0.3 1 604 62 62 GLN H H 7.593 0.03 1 605 62 62 GLN HA H 4.449 0.03 1 606 62 62 GLN HB2 H 2.211 0.03 2 607 62 62 GLN HB3 H 1.808 0.03 2 608 62 62 GLN HG2 H 2.283 0.03 2 609 62 62 GLN HG3 H 2.230 0.03 2 610 62 62 GLN HE21 H 7.258 0.03 2 611 62 62 GLN HE22 H 6.779 0.03 2 612 62 62 GLN CA C 53.595 0.3 1 613 62 62 GLN CB C 31.720 0.3 1 614 62 62 GLN CG C 33.279 0.3 1 615 62 62 GLN N N 125.208 0.3 1 616 63 63 LYS H H 8.386 0.03 1 617 63 63 LYS HA H 3.908 0.03 1 618 63 63 LYS HB2 H 1.994 0.03 2 619 63 63 LYS HB3 H 1.835 0.03 2 620 63 63 LYS HG2 H 1.456 0.03 2 621 63 63 LYS HG3 H 1.456 0.03 2 622 63 63 LYS HD2 H 1.692 0.03 2 623 63 63 LYS HD3 H 1.692 0.03 2 624 63 63 LYS HE2 H 2.987 0.03 2 625 63 63 LYS HE3 H 2.987 0.03 2 626 63 63 LYS CA C 58.025 0.3 1 627 63 63 LYS CB C 32.586 0.3 1 628 63 63 LYS CG C 23.998 0.3 1 629 63 63 LYS CD C 29.792 0.3 1 630 63 63 LYS CE C 42.022 0.3 1 631 63 63 LYS N N 120.684 0.3 1 632 64 64 GLU H H 9.282 0.03 1 633 64 64 GLU HA H 3.295 0.03 1 634 64 64 GLU HB2 H 2.397 0.03 2 635 64 64 GLU HB3 H 2.351 0.03 2 636 64 64 GLU HG2 H 2.159 0.03 2 637 64 64 GLU HG3 H 2.214 0.03 2 638 64 64 GLU CA C 58.584 0.3 1 639 64 64 GLU CB C 25.960 0.3 1 640 64 64 GLU CG C 37.175 0.3 1 641 64 64 GLU N N 115.314 0.3 1 642 65 65 SER H H 7.705 0.03 1 643 65 65 SER HA H 4.536 0.03 1 644 65 65 SER HB2 H 3.598 0.03 2 645 65 65 SER HB3 H 3.844 0.03 2 646 65 65 SER CA C 61.112 0.3 1 647 65 65 SER CB C 64.934 0.3 1 648 65 65 SER N N 115.436 0.3 1 649 66 66 THR H H 8.639 0.03 1 650 66 66 THR HA H 5.212 0.03 1 651 66 66 THR HB H 3.967 0.03 1 652 66 66 THR HG2 H 0.802 0.03 1 653 66 66 THR CA C 62.385 0.3 1 654 66 66 THR CB C 70.058 0.3 1 655 66 66 THR CG2 C 21.427 0.3 1 656 66 66 THR N N 117.681 0.3 1 657 67 67 LEU H H 9.303 0.03 1 658 67 67 LEU HA H 4.935 0.03 1 659 67 67 LEU HB2 H 1.562 0.03 2 660 67 67 LEU HB3 H 1.562 0.03 2 661 67 67 LEU HG H 1.628 0.03 1 662 67 67 LEU HD1 H 0.536 0.03 2 663 67 67 LEU HD2 H 0.600 0.03 2 664 67 67 LEU CA C 53.910 0.3 1 665 67 67 LEU CB C 44.039 0.3 1 666 67 67 LEU CG C 29.686 0.3 1 667 67 67 LEU CD1 C 25.374 0.3 2 668 67 67 LEU CD2 C 24.690 0.3 2 669 67 67 LEU N N 127.623 0.3 1 670 68 68 HIS H H 9.114 0.03 1 671 68 68 HIS HA H 5.298 0.03 1 672 68 68 HIS HB2 H 2.867 0.03 2 673 68 68 HIS HB3 H 2.867 0.03 2 674 68 68 HIS CA C 56.018 0.3 1 675 68 68 HIS CB C 32.504 0.3 1 676 68 68 HIS N N 118.938 0.3 1 677 69 69 LEU H H 8.451 0.03 1 678 69 69 LEU HA H 5.077 0.03 1 679 69 69 LEU HB2 H 0.989 0.03 2 680 69 69 LEU HB3 H 1.389 0.03 2 681 69 69 LEU HG H 1.199 0.03 1 682 69 69 LEU HD1 H 0.639 0.03 2 683 69 69 LEU HD2 H 0.625 0.03 2 684 69 69 LEU CA C 53.647 0.3 1 685 69 69 LEU CB C 44.512 0.3 1 686 69 69 LEU CG C 27.595 0.3 1 687 69 69 LEU CD1 C 22.812 0.3 2 688 69 69 LEU CD2 C 25.961 0.3 2 689 69 69 LEU N N 124.594 0.3 1 690 70 70 VAL H H 9.208 0.03 1 691 70 70 VAL HA H 4.088 0.03 1 692 70 70 VAL HB H 1.801 0.03 1 693 70 70 VAL HG1 H 0.887 0.03 2 694 70 70 VAL HG2 H 0.857 0.03 2 695 70 70 VAL CA C 61.370 0.3 1 696 70 70 VAL CB C 34.623 0.3 1 697 70 70 VAL CG1 C 21.399 0.3 2 698 70 70 VAL CG2 C 21.430 0.3 2 699 70 70 VAL N N 129.550 0.3 1 700 71 71 LEU H H 8.426 0.03 1 701 71 71 LEU HA H 5.075 0.03 1 702 71 71 LEU HB2 H 1.679 0.03 2 703 71 71 LEU HB3 H 1.426 0.03 2 704 71 71 LEU HG H 1.626 0.03 1 705 71 71 LEU HD1 H 0.771 0.03 2 706 71 71 LEU HD2 H 0.894 0.03 2 707 71 71 LEU CA C 53.752 0.3 1 708 71 71 LEU CB C 42.005 0.3 1 709 71 71 LEU CG C 28.008 0.3 1 710 71 71 LEU CD1 C 24.290 0.3 2 711 71 71 LEU CD2 C 24.909 0.3 2 712 71 71 LEU N N 126.276 0.3 1 713 72 72 ARG H H 8.921 0.03 1 714 72 72 ARG HA H 4.284 0.03 1 715 72 72 ARG HB2 H 1.722 0.03 2 716 72 72 ARG HB3 H 1.463 0.03 2 717 72 72 ARG HG2 H 1.440 0.03 2 718 72 72 ARG HG3 H 1.440 0.03 2 719 72 72 ARG HD2 H 3.065 0.03 2 720 72 72 ARG HD3 H 3.065 0.03 2 721 72 72 ARG CA C 56.202 0.3 1 722 72 72 ARG CB C 31.300 0.3 1 723 72 72 ARG CG C 27.619 0.3 1 724 72 72 ARG CD C 43.600 0.3 1 725 72 72 ARG N N 124.890 0.3 1 726 73 73 LEU H H 8.125 0.03 1 727 73 73 LEU HA H 4.321 0.03 1 728 73 73 LEU HB2 H 1.511 0.03 2 729 73 73 LEU HB3 H 1.585 0.03 2 730 73 73 LEU HG H 1.558 0.03 1 731 73 73 LEU HD1 H 0.885 0.03 2 732 73 73 LEU HD2 H 0.820 0.03 2 733 73 73 LEU CA C 54.820 0.3 1 734 73 73 LEU CB C 42.328 0.3 1 735 73 73 LEU CG C 27.107 0.3 1 736 73 73 LEU CD1 C 24.983 0.3 2 737 73 73 LEU CD2 C 23.357 0.3 2 738 73 73 LEU N N 123.865 0.3 1 739 74 74 ARG H H 8.442 0.03 1 740 74 74 ARG HA H 4.214 0.03 1 741 74 74 ARG HB2 H 1.719 0.03 2 742 74 74 ARG HB3 H 1.793 0.03 2 743 74 74 ARG HG2 H 1.593 0.03 2 744 74 74 ARG HG3 H 1.554 0.03 2 745 74 74 ARG HD2 H 3.138 0.03 2 746 74 74 ARG HD3 H 3.138 0.03 2 747 74 74 ARG CA C 56.558 0.3 1 748 74 74 ARG CB C 30.629 0.3 1 749 74 74 ARG CG C 27.035 0.3 1 750 74 74 ARG CD C 43.361 0.3 1 751 74 74 ARG N N 122.585 0.3 1 752 75 75 GLY H H 8.442 0.03 1 753 75 75 GLY HA2 H 3.894 0.03 2 754 75 75 GLY HA3 H 3.894 0.03 2 755 75 75 GLY CA C 45.246 0.3 1 756 75 75 GLY N N 111.397 0.3 1 757 76 76 GLY H H 7.883 0.03 1 758 76 76 GLY HA2 H 3.748 0.03 2 759 76 76 GLY HA3 H 3.681 0.03 2 760 76 76 GLY CA C 46.032 0.3 1 761 76 76 GLY N N 115.260 0.3 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D 15N/13C-FILTERED EDITED NOESY' '2D 1H-15N IPAP HSQC' stop_ loop_ _Sample_label $sample_3 $sample_4 $sample_1 $sample_2 $sample_5 $sample_6 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 1 198 4 GLN H H 8.425 0.03 1 2 198 4 GLN HA H 4.311 0.03 1 3 198 4 GLN HB2 H 1.903 0.03 2 4 198 4 GLN HB3 H 1.985 0.03 2 5 198 4 GLN HG2 H 2.271 0.03 2 6 198 4 GLN HG3 H 2.271 0.03 2 7 198 4 GLN CA C 55.753 0.3 1 8 198 4 GLN CB C 29.569 0.3 1 9 198 4 GLN CG C 33.673 0.3 1 10 198 4 GLN N N 122.686 0.3 1 11 199 5 VAL H H 8.221 0.03 1 12 199 5 VAL HA H 4.136 0.03 1 13 199 5 VAL HB H 2.002 0.03 1 14 199 5 VAL HG1 H 0.868 0.03 2 15 199 5 VAL HG2 H 0.868 0.03 2 16 199 5 VAL CA C 61.805 0.3 1 17 199 5 VAL CB C 33.070 0.3 1 18 199 5 VAL CG1 C 20.730 0.3 2 19 199 5 VAL CG2 C 20.730 0.3 2 20 199 5 VAL N N 122.334 0.3 1 21 200 6 THR H H 8.488 0.03 1 22 200 6 THR HA H 4.186 0.03 1 23 200 6 THR HB H 4.028 0.03 1 24 200 6 THR HG2 H 1.094 0.03 1 25 200 6 THR CA C 62.883 0.3 1 26 200 6 THR CB C 69.513 0.3 1 27 200 6 THR CG2 C 22.298 0.3 1 28 200 6 THR N N 121.970 0.3 1 29 201 7 LYS H H 8.602 0.03 1 30 201 7 LYS HA H 4.753 0.03 1 31 201 7 LYS HB2 H 1.462 0.03 2 32 201 7 LYS HB3 H 1.557 0.03 2 33 201 7 LYS HG2 H 1.385 0.03 2 34 201 7 LYS HG3 H 0.878 0.03 2 35 201 7 LYS HD2 H 1.401 0.03 2 36 201 7 LYS HD3 H 1.401 0.03 2 37 201 7 LYS HE2 H 2.729 0.03 2 38 201 7 LYS HE3 H 2.729 0.03 2 39 201 7 LYS CA C 55.291 0.3 1 40 201 7 LYS CB C 34.876 0.3 1 41 201 7 LYS CG C 25.290 0.3 1 42 201 7 LYS CD C 28.852 0.3 1 43 201 7 LYS CE C 42.019 0.3 1 44 201 7 LYS N N 126.511 0.3 1 45 202 8 VAL H H 8.951 0.03 1 46 202 8 VAL HA H 4.495 0.03 1 47 202 8 VAL HB H 2.059 0.03 1 48 202 8 VAL HG1 H 0.609 0.03 2 49 202 8 VAL HG2 H 0.708 0.03 2 50 202 8 VAL CA C 58.298 0.3 1 51 202 8 VAL CB C 35.374 0.3 1 52 202 8 VAL CG1 C 18.303 0.3 2 53 202 8 VAL CG2 C 22.298 0.3 2 54 202 8 VAL N N 114.886 0.3 1 55 203 9 ASP H H 8.197 0.03 1 56 203 9 ASP HA H 5.107 0.03 1 57 203 9 ASP HB2 H 1.996 0.03 2 58 203 9 ASP HB3 H 2.259 0.03 2 59 203 9 ASP CA C 52.073 0.3 1 60 203 9 ASP CB C 40.937 0.3 1 61 203 9 ASP N N 119.941 0.3 1 62 204 10 CYS H H 8.894 0.03 1 63 204 10 CYS HA H 4.228 0.03 1 64 204 10 CYS HB2 H 3.055 0.03 2 65 204 10 CYS HB3 H 2.363 0.03 2 66 204 10 CYS CA C 57.277 0.3 1 67 204 10 CYS CB C 30.630 0.3 1 68 204 10 CYS N N 126.039 0.3 1 69 205 11 PRO HA H 4.096 0.03 1 70 205 11 PRO HB2 H 1.544 0.03 2 71 205 11 PRO HB3 H 1.271 0.03 2 72 205 11 PRO HG2 H 1.612 0.03 2 73 205 11 PRO HG3 H 1.612 0.03 2 74 205 11 PRO HD2 H 3.779 0.03 2 75 205 11 PRO HD3 H 4.077 0.03 2 76 205 11 PRO CA C 63.669 0.3 1 77 205 11 PRO CB C 31.188 0.3 1 78 205 11 PRO CG C 26.870 0.3 1 79 205 11 PRO CD C 50.354 0.3 1 80 206 12 VAL H H 9.465 0.03 1 81 206 12 VAL HA H 3.749 0.03 1 82 206 12 VAL HB H 2.440 0.03 1 83 206 12 VAL HG1 H 0.718 0.03 2 84 206 12 VAL HG2 H 0.577 0.03 2 85 206 12 VAL CA C 64.980 0.3 1 86 206 12 VAL CB C 32.233 0.3 1 87 206 12 VAL CG1 C 22.298 0.3 2 88 206 12 VAL CG2 C 22.298 0.3 2 89 206 12 VAL N N 124.381 0.3 1 90 207 13 CYS H H 8.350 0.03 1 91 207 13 CYS HA H 4.804 0.03 1 92 207 13 CYS HB2 H 3.132 0.03 2 93 207 13 CYS HB3 H 2.420 0.03 2 94 207 13 CYS CA C 58.615 0.3 1 95 207 13 CYS CB C 32.588 0.3 1 96 207 13 CYS N N 118.170 0.3 1 97 208 14 GLY H H 7.759 0.03 1 98 208 14 GLY HA2 H 3.647 0.03 2 99 208 14 GLY HA3 H 4.016 0.03 2 100 208 14 GLY CA C 46.151 0.3 1 101 208 14 GLY N N 112.996 0.3 1 102 209 15 VAL H H 8.113 0.03 1 103 209 15 VAL HA H 3.861 0.03 1 104 209 15 VAL HB H 1.969 0.03 1 105 209 15 VAL HG1 H 0.792 0.03 2 106 209 15 VAL HG2 H 0.644 0.03 2 107 209 15 VAL CA C 63.111 0.3 1 108 209 15 VAL CB C 31.896 0.3 1 109 209 15 VAL CG1 C 22.068 0.3 2 110 209 15 VAL CG2 C 21.169 0.3 2 111 209 15 VAL N N 122.125 0.3 1 112 210 16 ASN H H 8.085 0.03 1 113 210 16 ASN HA H 5.223 0.03 1 114 210 16 ASN HB2 H 2.431 0.03 2 115 210 16 ASN HB3 H 2.665 0.03 2 116 210 16 ASN HD21 H 7.687 0.03 2 117 210 16 ASN HD22 H 6.324 0.03 2 118 210 16 ASN CA C 53.768 0.3 1 119 210 16 ASN CB C 41.030 0.3 1 120 210 16 ASN N N 124.951 0.3 1 121 210 16 ASN ND2 N 111.285 0.3 1 122 211 17 ILE H H 9.230 0.03 1 123 211 17 ILE HA H 4.725 0.03 1 124 211 17 ILE HB H 1.623 0.03 1 125 211 17 ILE HG12 H 0.948 0.03 2 126 211 17 ILE HG13 H 0.948 0.03 2 127 211 17 ILE HG2 H 0.659 0.03 1 128 211 17 ILE HD1 H 0.297 0.03 1 129 211 17 ILE CA C 57.736 0.3 1 130 211 17 ILE CB C 41.782 0.3 1 131 211 17 ILE CG1 C 25.355 0.3 1 132 211 17 ILE CG2 C 17.582 0.3 1 133 211 17 ILE CD1 C 12.992 0.3 1 134 211 17 ILE N N 124.685 0.3 1 135 212 18 PRO HA H 4.422 0.03 1 136 212 18 PRO HB2 H 1.534 0.03 2 137 212 18 PRO HB3 H 2.161 0.03 2 138 212 18 PRO HG2 H 1.619 0.03 2 139 212 18 PRO HG3 H 1.784 0.03 2 140 212 18 PRO HD2 H 3.345 0.03 2 141 212 18 PRO HD3 H 3.704 0.03 2 142 212 18 PRO CA C 63.281 0.3 1 143 212 18 PRO CB C 31.865 0.3 1 144 212 18 PRO CG C 28.323 0.3 1 145 212 18 PRO CD C 50.970 0.3 1 146 213 19 GLU H H 8.900 0.03 1 147 213 19 GLU HA H 3.682 0.03 1 148 213 19 GLU HB2 H 1.950 0.03 2 149 213 19 GLU HB3 H 1.796 0.03 2 150 213 19 GLU HG2 H 2.210 0.03 2 151 213 19 GLU HG3 H 2.100 0.03 2 152 213 19 GLU CA C 59.916 0.3 1 153 213 19 GLU CB C 29.460 0.3 1 154 213 19 GLU CG C 35.788 0.3 1 155 213 19 GLU N N 126.229 0.3 1 156 214 20 SER H H 8.284 0.03 1 157 214 20 SER HA H 4.144 0.03 1 158 214 20 SER HB2 H 3.861 0.03 2 159 214 20 SER HB3 H 3.939 0.03 2 160 214 20 SER CA C 60.189 0.3 1 161 214 20 SER CB C 62.759 0.3 1 162 214 20 SER N N 112.189 0.3 1 163 215 21 HIS H H 8.022 0.03 1 164 215 21 HIS HA H 4.958 0.03 1 165 215 21 HIS HB2 H 2.923 0.03 2 166 215 21 HIS HB3 H 3.366 0.03 2 167 215 21 HIS HD2 H 6.883 0.03 1 168 215 21 HIS CA C 55.120 0.3 1 169 215 21 HIS CB C 32.110 0.3 1 170 215 21 HIS N N 119.565 0.3 1 171 216 22 ILE H H 7.534 0.03 1 172 216 22 ILE HA H 4.087 0.03 1 173 216 22 ILE HB H 1.713 0.03 1 174 216 22 ILE HG12 H 1.395 0.03 2 175 216 22 ILE HG13 H 1.259 0.03 2 176 216 22 ILE HG2 H 1.070 0.03 1 177 216 22 ILE HD1 H 0.855 0.03 1 178 216 22 ILE CA C 62.282 0.3 1 179 216 22 ILE CB C 38.143 0.3 1 180 216 22 ILE CG1 C 29.650 0.3 1 181 216 22 ILE CG2 C 19.160 0.3 1 182 216 22 ILE CD1 C 13.680 0.3 1 183 216 22 ILE N N 119.881 0.3 1 184 217 23 ASN H H 8.428 0.03 1 185 217 23 ASN HA H 4.211 0.03 1 186 217 23 ASN HB2 H 2.712 0.03 2 187 217 23 ASN HB3 H 2.465 0.03 2 188 217 23 ASN CA C 58.796 0.3 1 189 217 23 ASN CB C 38.744 0.3 1 190 217 23 ASN N N 121.798 0.3 1 191 218 24 LYS H H 7.995 0.03 1 192 218 24 LYS HA H 4.058 0.03 1 193 218 24 LYS HB2 H 1.723 0.03 2 194 218 24 LYS HB3 H 1.723 0.03 2 195 218 24 LYS HG2 H 1.413 0.03 2 196 218 24 LYS HG3 H 1.413 0.03 2 197 218 24 LYS HD2 H 1.629 0.03 2 198 218 24 LYS HD3 H 1.629 0.03 2 199 218 24 LYS HE2 H 2.896 0.03 2 200 218 24 LYS HE3 H 2.896 0.03 2 201 218 24 LYS CA C 58.584 0.3 1 202 218 24 LYS CB C 31.851 0.3 1 203 218 24 LYS CG C 24.823 0.3 1 204 218 24 LYS CD C 28.891 0.3 1 205 218 24 LYS CE C 42.034 0.3 1 206 218 24 LYS N N 120.520 0.3 1 207 219 25 HIS H H 8.345 0.03 1 208 219 25 HIS HA H 4.123 0.03 1 209 219 25 HIS HB2 H 3.087 0.03 2 210 219 25 HIS HB3 H 3.166 0.03 2 211 219 25 HIS HD2 H 6.966 0.03 1 212 219 25 HIS CA C 60.124 0.3 1 213 219 25 HIS CB C 28.384 0.3 1 214 219 25 HIS N N 117.993 0.3 1 215 220 26 LEU H H 8.827 0.03 1 216 220 26 LEU HA H 3.722 0.03 1 217 220 26 LEU HB2 H 1.955 0.03 2 218 220 26 LEU HB3 H 1.339 0.03 2 219 220 26 LEU HG H 1.952 0.03 1 220 220 26 LEU HD1 H 0.847 0.03 2 221 220 26 LEU HD2 H 0.760 0.03 2 222 220 26 LEU CA C 58.034 0.3 1 223 220 26 LEU CB C 41.610 0.3 1 224 220 26 LEU CG C 27.046 0.3 1 225 220 26 LEU CD1 C 25.053 0.3 2 226 220 26 LEU CD2 C 27.128 0.3 2 227 220 26 LEU N N 120.157 0.3 1 228 221 27 ASP H H 7.679 0.03 1 229 221 27 ASP HA H 4.160 0.03 1 230 221 27 ASP HB2 H 2.798 0.03 2 231 221 27 ASP HB3 H 2.589 0.03 2 232 221 27 ASP CA C 57.655 0.3 1 233 221 27 ASP CB C 39.686 0.3 1 234 221 27 ASP N N 117.325 0.3 1 235 222 28 SER H H 6.969 0.03 1 236 222 28 SER HA H 4.348 0.03 1 237 222 28 SER HB2 H 3.771 0.03 2 238 222 28 SER HB3 H 3.771 0.03 2 239 222 28 SER CA C 60.210 0.3 1 240 222 28 SER CB C 63.447 0.3 1 241 222 28 SER N N 112.420 0.3 1 242 223 29 CYS H H 8.627 0.03 1 243 223 29 CYS HA H 3.693 0.03 1 244 223 29 CYS HB2 H 1.966 0.03 2 245 223 29 CYS HB3 H 2.476 0.03 2 246 223 29 CYS CA C 63.731 0.3 1 247 223 29 CYS CB C 30.385 0.3 1 248 223 29 CYS N N 128.076 0.3 1 249 224 30 LEU H H 8.457 0.03 1 250 224 30 LEU HA H 3.994 0.03 1 251 224 30 LEU HB2 H 1.748 0.03 2 252 224 30 LEU HB3 H 1.433 0.03 2 253 224 30 LEU HG H 1.601 0.03 1 254 224 30 LEU HD1 H 0.722 0.03 2 255 224 30 LEU HD2 H 0.697 0.03 2 256 224 30 LEU CA C 56.649 0.3 1 257 224 30 LEU CB C 42.187 0.3 1 258 224 30 LEU CG C 27.103 0.3 1 259 224 30 LEU CD1 C 26.922 0.3 2 260 224 30 LEU CD2 C 23.954 0.3 2 261 224 30 LEU N N 114.859 0.3 1 262 225 31 SER H H 7.358 0.03 1 263 225 31 SER HA H 4.400 0.03 1 264 225 31 SER HB2 H 3.888 0.03 2 265 225 31 SER HB3 H 3.888 0.03 2 266 225 31 SER CA C 58.970 0.3 1 267 225 31 SER CB C 63.531 0.3 1 268 225 31 SER N N 113.571 0.3 1 269 226 32 ARG H H 7.813 0.03 1 270 226 32 ARG HA H 4.169 0.03 1 271 226 32 ARG HB2 H 1.870 0.03 2 272 226 32 ARG HB3 H 1.799 0.03 2 273 226 32 ARG HG2 H 1.597 0.03 2 274 226 32 ARG HG3 H 1.635 0.03 2 275 226 32 ARG HD2 H 3.177 0.03 2 276 226 32 ARG HD3 H 3.177 0.03 2 277 226 32 ARG CA C 57.416 0.3 1 278 226 32 ARG CB C 30.444 0.3 1 279 226 32 ARG CG C 26.890 0.3 1 280 226 32 ARG CD C 43.422 0.3 1 281 226 32 ARG N N 122.490 0.3 1 282 227 33 GLU H H 8.303 0.03 1 283 227 33 GLU HA H 4.155 0.03 1 284 227 33 GLU HB2 H 1.912 0.03 2 285 227 33 GLU HB3 H 1.974 0.03 2 286 227 33 GLU HG2 H 2.235 0.03 2 287 227 33 GLU HG3 H 2.235 0.03 2 288 227 33 GLU CA C 57.178 0.3 1 289 227 33 GLU CB C 29.892 0.3 1 290 227 33 GLU CG C 36.189 0.3 1 291 227 33 GLU N N 121.006 0.3 1 292 228 34 GLU H H 8.282 0.03 1 293 228 34 GLU HA H 4.140 0.03 1 294 228 34 GLU HB2 H 1.910 0.03 2 295 228 34 GLU HB3 H 1.985 0.03 2 296 228 34 GLU HG2 H 2.210 0.03 2 297 228 34 GLU HG3 H 2.210 0.03 2 298 228 34 GLU CA C 57.314 0.3 1 299 228 34 GLU CB C 29.917 0.3 1 300 228 34 GLU CG C 36.147 0.3 1 301 228 34 GLU N N 121.540 0.3 1 302 229 35 LYS H H 8.151 0.03 1 303 229 35 LYS HA H 4.208 0.03 1 304 229 35 LYS HB2 H 1.733 0.03 2 305 229 35 LYS HB3 H 1.790 0.03 2 306 229 35 LYS HG2 H 1.386 0.03 2 307 229 35 LYS HG3 H 1.386 0.03 2 308 229 35 LYS HD2 H 1.957 0.03 2 309 229 35 LYS HD3 H 1.957 0.03 2 310 229 35 LYS HE2 H 2.891 0.03 2 311 229 35 LYS HE3 H 2.891 0.03 2 312 229 35 LYS CA C 56.780 0.3 1 313 229 35 LYS CB C 32.598 0.3 1 314 229 35 LYS CG C 24.913 0.3 1 315 229 35 LYS CD C 30.130 0.3 1 316 229 35 LYS CE C 42.081 0.3 1 317 229 35 LYS N N 121.523 0.3 1 318 230 36 LYS H H 8.101 0.03 1 319 230 36 LYS HA H 4.152 0.03 1 320 230 36 LYS HB2 H 1.779 0.03 2 321 230 36 LYS HB3 H 1.743 0.03 2 322 230 36 LYS HG2 H 1.389 0.03 2 323 230 36 LYS HG3 H 1.389 0.03 2 324 230 36 LYS HD2 H 1.985 0.03 2 325 230 36 LYS HD3 H 1.985 0.03 2 326 230 36 LYS HE2 H 2.891 0.03 2 327 230 36 LYS HE3 H 2.891 0.03 2 328 230 36 LYS CA C 57.246 0.3 1 329 230 36 LYS CB C 32.787 0.3 1 330 230 36 LYS CG C 24.835 0.3 1 331 230 36 LYS CD C 30.130 0.3 1 332 230 36 LYS CE C 42.051 0.3 1 333 230 36 LYS N N 121.763 0.3 1 334 231 37 GLU H H 8.369 0.03 1 335 231 37 GLU HA H 4.175 0.03 1 336 231 37 GLU HB2 H 1.949 0.03 2 337 231 37 GLU HB3 H 1.949 0.03 2 338 231 37 GLU HG2 H 2.220 0.03 2 339 231 37 GLU HG3 H 2.220 0.03 2 340 231 37 GLU CA C 57.272 0.3 1 341 231 37 GLU CB C 29.980 0.3 1 342 231 37 GLU CG C 36.116 0.3 1 343 231 37 GLU N N 121.006 0.3 1 344 232 38 SER H H 8.168 0.03 1 345 232 38 SER HA H 4.354 0.03 1 346 232 38 SER HB2 H 3.794 0.03 2 347 232 38 SER HB3 H 3.794 0.03 2 348 232 38 SER CA C 58.584 0.3 1 349 232 38 SER CB C 63.709 0.3 1 350 233 39 LEU H H 8.141 0.03 1 351 233 39 LEU HA H 4.284 0.03 1 352 233 39 LEU HB2 H 1.553 0.03 2 353 233 39 LEU HB3 H 1.553 0.03 2 354 233 39 LEU HG H 1.558 0.03 1 355 233 39 LEU HD1 H 0.832 0.03 2 356 233 39 LEU HD2 H 0.776 0.03 2 357 233 39 LEU CA C 55.361 0.3 1 358 233 39 LEU CB C 42.255 0.3 1 359 233 39 LEU CG C 26.875 0.3 1 360 233 39 LEU CD1 C 24.946 0.3 2 361 233 39 LEU CD2 C 23.337 0.3 2 362 233 39 LEU N N 124.235 0.3 1 363 234 40 ARG H H 8.107 0.03 1 364 234 40 ARG HA H 4.241 0.03 1 365 234 40 ARG HB2 H 1.733 0.03 2 366 234 40 ARG HB3 H 1.812 0.03 2 367 234 40 ARG HG2 H 1.602 0.03 2 368 234 40 ARG HG3 H 1.602 0.03 2 369 234 40 ARG HD2 H 3.138 0.03 2 370 234 40 ARG HD3 H 3.138 0.03 2 371 234 40 ARG CA C 56.668 0.3 1 372 234 40 ARG CB C 30.574 0.3 1 373 234 40 ARG CG C 27.188 0.3 1 374 234 40 ARG CD C 43.392 0.3 1 375 234 40 ARG N N 120.756 0.3 1 376 235 41 SER H H 8.129 0.03 1 377 235 41 SER HA H 4.393 0.03 1 378 235 41 SER HB2 H 3.834 0.03 2 379 235 41 SER HB3 H 3.834 0.03 2 380 235 41 SER CA C 58.592 0.3 1 381 235 41 SER CB C 63.837 0.3 1 382 235 41 SER N N 115.811 0.3 1 383 236 42 SER H H 8.210 0.03 1 384 236 42 SER HA H 4.406 0.03 1 385 236 42 SER HB2 H 3.814 0.03 2 386 236 42 SER HB3 H 3.814 0.03 2 387 236 42 SER CA C 58.558 0.3 1 388 236 42 SER CB C 63.800 0.3 1 389 236 42 SER N N 117.662 0.3 1 390 237 43 VAL H H 7.854 0.03 1 391 237 43 VAL HA H 4.054 0.03 1 392 237 43 VAL HB H 1.978 0.03 1 393 237 43 VAL HG1 H 0.827 0.03 2 394 237 43 VAL HG2 H 0.811 0.03 2 395 237 43 VAL CA C 63.063 0.3 1 396 237 43 VAL CB C 32.893 0.3 1 397 237 43 VAL CG1 C 21.113 0.3 2 398 237 43 VAL CG2 C 20.303 0.3 2 399 238 44 HIS H H 8.138 0.03 1 400 238 44 HIS HA H 4.552 0.03 1 401 238 44 HIS HB2 H 3.143 0.03 2 402 238 44 HIS HB3 H 3.052 0.03 2 403 238 44 HIS HD2 H 7.089 0.03 1 404 238 44 HIS CA C 55.816 0.3 1 405 238 44 HIS CB C 29.349 0.3 1 406 239 45 LYS H H 8.233 0.03 1 407 239 45 LYS HA H 4.243 0.03 1 408 239 45 LYS HB2 H 1.669 0.03 2 409 239 45 LYS HB3 H 1.759 0.03 2 410 239 45 LYS HG2 H 1.345 0.03 2 411 239 45 LYS HG3 H 1.345 0.03 2 412 239 45 LYS HD2 H 1.601 0.03 2 413 239 45 LYS HD3 H 1.601 0.03 2 414 239 45 LYS HE2 H 2.912 0.03 2 415 239 45 LYS HE3 H 2.912 0.03 2 416 239 45 LYS CA C 56.499 0.3 1 417 239 45 LYS CB C 33.067 0.3 1 418 239 45 LYS CG C 24.693 0.3 1 419 239 45 LYS CD C 29.051 0.3 1 420 239 45 LYS CE C 42.100 0.3 1 421 239 45 LYS N N 123.900 0.3 1 422 240 46 ARG H H 7.975 0.03 1 423 240 46 ARG HA H 4.083 0.03 1 424 240 46 ARG HB2 H 1.641 0.03 2 425 240 46 ARG HB3 H 1.760 0.03 2 426 240 46 ARG HG2 H 1.530 0.03 2 427 240 46 ARG HG3 H 1.530 0.03 2 428 240 46 ARG HD2 H 3.121 0.03 2 429 240 46 ARG HD3 H 3.121 0.03 2 430 240 46 ARG CA C 57.549 0.3 1 431 240 46 ARG CB C 31.442 0.3 1 432 240 46 ARG CG C 27.237 0.3 1 433 240 46 ARG CD C 43.464 0.3 1 434 240 46 ARG N N 128.136 0.3 1 stop_ save_