data_34232 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of monomeric CCL5 in complex with a doubly-sulfated N-terminal segment of CCR5 ; _BMRB_accession_number 34232 _BMRB_flat_file_name bmr34232.str _Entry_type original _Submission_date 2018-01-11 _Accession_date 2018-01-11 _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 Anglister J. . . 2 Abayev M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 525 "13C chemical shifts" 309 "15N chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-03-18 original BMRB . stop_ _Original_release_date 2019-03-15 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The solution structure of monomeric CCL5 in complex with a doubly sulfated N-terminal segment of CCR5 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29619777 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Abayev Meital . . 2 Rodrigues Joao . . 3 Srivastava Gautam . . 4 Arshava Boris . . 5 Jaremko Lukasz . . 6 Jaremko Mariusz . . 7 Naider Fred . . 8 Levitt Michael . . 9 Anglister Jacob . . stop_ _Journal_abbreviation 'FEBS J.' _Journal_name_full 'The FEBS journal' _Journal_volume 285 _Journal_issue 11 _Journal_ISSN 1742-4658 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1988 _Page_last 2003 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C-C chemokine receptor type 5, C-C motif chemokine 5' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 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 3357.653 _Mol_thiol_state 'not present' _Details 'N-terminal segment of CCR5, doubly-sulfated at position Y10 and Y14 that were synthesized by solid-phase peptide-synthesis' ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; MDYQVSSPIXDINXYTSEPA QKINVKQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 TYR 4 GLN 5 VAL 6 SER 7 SER 8 PRO 9 ILE 10 TYS 11 ASP 12 ILE 13 ASN 14 TYS 15 TYR 16 THR 17 SER 18 GLU 19 PRO 20 ALA 21 GLN 22 LYS 23 ILE 24 ASN 25 VAL 26 LYS 27 GLN 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 7809.938 _Mol_thiol_state 'all disulfide bound' _Details 'Chemokine protein (consist P9S and E66S mutations).' _Residue_count 68 _Mol_residue_sequence ; SPYSSDTTSCCFAYIARPLP RAHIKEYFYTSGKCSNPAVV FVTRKNRQVCANPEKKWVRE YINSLSMS ; loop_ _Residue_seq_code _Residue_label 1 SER 2 PRO 3 TYR 4 SER 5 SER 6 ASP 7 THR 8 THR 9 SER 10 CYS 11 CYS 12 PHE 13 ALA 14 TYR 15 ILE 16 ALA 17 ARG 18 PRO 19 LEU 20 PRO 21 ARG 22 ALA 23 HIS 24 ILE 25 LYS 26 GLU 27 TYR 28 PHE 29 TYR 30 THR 31 SER 32 GLY 33 LYS 34 CYS 35 SER 36 ASN 37 PRO 38 ALA 39 VAL 40 VAL 41 PHE 42 VAL 43 THR 44 ARG 45 LYS 46 ASN 47 ARG 48 GLN 49 VAL 50 CYS 51 ALA 52 ASN 53 PRO 54 GLU 55 LYS 56 LYS 57 TRP 58 VAL 59 ARG 60 GLU 61 TYR 62 ILE 63 ASN 64 SER 65 LEU 66 SER 67 MET 68 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_TYS _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common O-SULFO-L-TYROSINE _BMRB_code TYS _PDB_code TYS _Standard_residue_derivative . _Molecular_mass 261.252 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? OH OH O . 0 . ? S S S . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HO3 HO3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ OH ? ? SING OH S ? ? DOUB S O1 ? ? DOUB S O2 ? ? SING S O3 ? ? SING O3 HO3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ 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 . $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens 'CCL5, D17S136E, SCYA5' 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 $entity_1 'chemical synthesis' . . . . . $entity_2 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '120 uM [U-15N] CCL5(P9S)/Nt-CCR5(1-27)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 120 uM [U-15N] $entity_2 120 uM [U-15N] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '120 uM [U-13C] CCL5(P9S)/Nt-CCR5(1-27)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 120 uM [U-13C] $entity_2 120 uM [U-13C] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '120 uM U-15N;13C CCL5(P9S)/Nt-CCR5(1-27)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 120 uM '[U-15N; U-13C]' $entity_2 120 uM '[U-15N; U-13C]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name HADDOCK _Version . loop_ _Vendor _Address _Electronic_address Bonvin . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HCC(CO)NH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCC(CO)NH-TOCSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_(double_filter)_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY (double filter)' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_(edited/filtered)_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY (edited/filtered)' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_(double_filter)_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY (double filter)' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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' 130 . mM pH 4.8 . pH pressure 1 . atm temperature 310 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 130 . mM pH 4.8 . pH pressure 1 . atm temperature 310 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 130 . mM pH 4.8 . pH pressure 1 . atm temperature 310 . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D HNCA' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D HCC(CO)NH-TOCSY' '3D CCH-TOCSY' '2D 1H-1H NOESY (double filter)' '3D 1H-15N NOESY' '3D 1H-13C NOESY (edited/filtered)' '2D 1H-1H TOCSY (double filter)' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_3 _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 ASP HB2 H 2.763 0.020 2 2 2 2 ASP HB3 H 2.683 0.020 2 3 3 3 TYR HB2 H 2.933 0.020 2 4 3 3 TYR HB3 H 3.061 0.020 2 5 3 3 TYR HD1 H 7.124 0.020 1 6 3 3 TYR HD2 H 7.124 0.020 1 7 3 3 TYR HE1 H 6.826 0.020 1 8 3 3 TYR HE2 H 6.826 0.020 1 9 4 4 GLN HB2 H 2.058 0.020 2 10 4 4 GLN HB3 H 1.953 0.020 2 11 4 4 GLN HG2 H 2.287 0.020 2 12 4 4 GLN HG3 H 2.283 0.020 2 13 4 4 GLN HE21 H 7.536 0.020 1 14 4 4 GLN HE22 H 7.536 0.020 1 15 5 5 VAL HB H 2.103 0.020 1 16 5 5 VAL HG1 H 0.950 0.020 1 17 5 5 VAL HG2 H 0.952 0.020 1 18 6 6 SER HB2 H 3.843 0.020 2 19 6 6 SER HB3 H 3.855 0.020 2 20 7 7 SER HB2 H 3.833 0.020 2 21 7 7 SER HB3 H 3.842 0.020 2 22 8 8 PRO HB2 H 1.752 0.020 2 23 8 8 PRO HB3 H 2.175 0.020 2 24 8 8 PRO HG2 H 1.986 0.020 1 25 8 8 PRO HG3 H 1.986 0.020 1 26 8 8 PRO HD2 H 3.715 0.020 2 27 8 8 PRO HD3 H 3.785 0.020 2 28 9 9 ILE HB H 1.699 0.020 1 29 9 9 ILE HG12 H 1.072 0.020 2 30 9 9 ILE HG13 H 1.320 0.020 2 31 9 9 ILE HG2 H 0.789 0.020 1 32 9 9 ILE HD1 H 0.735 0.020 1 33 10 10 TYS HB2 H 3.170 0.020 2 34 10 10 TYS HB3 H 2.946 0.020 2 35 10 10 TYS HD1 H 7.232 0.020 3 36 10 10 TYS HD2 H 7.232 0.020 3 37 10 10 TYS HE1 H 7.197 0.020 1 38 10 10 TYS HE2 H 7.197 0.020 1 39 11 11 ASP HB2 H 2.641 0.020 2 40 11 11 ASP HB3 H 2.781 0.020 2 41 12 12 ILE HB H 1.863 0.020 1 42 12 12 ILE HG12 H 1.191 0.020 2 43 12 12 ILE HG13 H 1.430 0.020 2 44 12 12 ILE HG2 H 0.896 0.020 1 45 12 12 ILE HD1 H 0.834 0.020 1 46 13 13 ASN HB2 H 2.673 0.020 1 47 13 13 ASN HB3 H 2.673 0.020 1 48 13 13 ASN HD21 H 7.601 0.020 1 49 13 13 ASN HD22 H 6.858 0.020 1 50 14 14 TYS HB2 H 3.006 0.020 2 51 14 14 TYS HB3 H 2.959 0.020 2 52 14 14 TYS HD1 H 7.064 0.020 1 53 14 14 TYS HD2 H 7.064 0.020 1 54 14 14 TYS HE1 H 7.170 0.020 1 55 14 14 TYS HE2 H 7.170 0.020 1 56 15 15 TYR HB2 H 2.952 0.020 2 57 15 15 TYR HB3 H 3.106 0.020 2 58 15 15 TYR HD1 H 7.153 0.020 1 59 15 15 TYR HD2 H 7.153 0.020 1 60 15 15 TYR HE1 H 6.844 0.020 1 61 15 15 TYR HE2 H 6.844 0.020 1 62 16 16 THR HB H 4.234 0.020 1 63 16 16 THR HG2 H 1.183 0.020 1 64 17 17 SER HB2 H 3.871 0.020 2 65 17 17 SER HB3 H 3.876 0.020 2 66 18 18 GLU HB2 H 1.920 0.020 2 67 18 18 GLU HB3 H 2.106 0.020 2 68 18 18 GLU HG2 H 2.307 0.020 2 69 18 18 GLU HG3 H 2.297 0.020 2 70 19 19 PRO HB2 H 1.904 0.020 2 71 19 19 PRO HB3 H 2.264 0.020 2 72 19 19 PRO HG2 H 2.061 0.020 2 73 19 19 PRO HG3 H 2.034 0.020 2 74 19 19 PRO HD2 H 3.681 0.020 2 75 19 19 PRO HD3 H 3.787 0.020 2 76 20 20 ALA HB H 1.396 0.020 1 77 21 21 GLN HB2 H 1.985 0.020 2 78 21 21 GLN HB3 H 2.104 0.020 2 79 21 21 GLN HG2 H 2.365 0.020 2 80 21 21 GLN HG3 H 2.357 0.020 2 81 21 21 GLN HE21 H 7.551 0.020 1 82 21 21 GLN HE22 H 7.551 0.020 1 83 22 22 LYS HB2 H 1.741 0.020 2 84 22 22 LYS HB3 H 1.830 0.020 2 85 22 22 LYS HG2 H 1.385 0.020 2 86 22 22 LYS HG3 H 1.433 0.020 2 87 22 22 LYS HD2 H 1.736 0.020 2 88 22 22 LYS HD3 H 1.680 0.020 2 89 22 22 LYS HE2 H 2.993 0.020 2 90 22 22 LYS HE3 H 2.984 0.020 2 91 23 23 ILE HB H 1.853 0.020 1 92 23 23 ILE HG12 H 1.177 0.020 2 93 23 23 ILE HG13 H 1.442 0.020 2 94 23 23 ILE HG2 H 0.896 0.020 1 95 23 23 ILE HD1 H 0.852 0.020 1 96 24 24 ASN HB2 H 2.726 0.020 2 97 24 24 ASN HB3 H 2.829 0.020 2 98 24 24 ASN HD21 H 7.542 0.020 1 99 24 24 ASN HD22 H 6.858 0.020 1 100 25 25 VAL HB H 2.095 0.020 1 101 25 25 VAL HG1 H 0.924 0.020 1 102 25 25 VAL HG2 H 0.922 0.020 1 103 26 26 LYS HB2 H 1.760 0.020 2 104 26 26 LYS HB3 H 1.862 0.020 2 105 26 26 LYS HG2 H 1.463 0.020 2 106 26 26 LYS HG3 H 1.467 0.020 2 107 26 26 LYS HD2 H 1.691 0.020 2 108 26 26 LYS HD3 H 1.700 0.020 2 109 26 26 LYS HE2 H 3.000 0.020 2 110 26 26 LYS HE3 H 3.008 0.020 2 stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details ; Not included in the loop: 1 0 (1) ? GLY C C 169.626 0.3 1 2 0 (1) ? GLY CA C 42.858 0.3 1 3 0 (1) ? GLY HA2 H 3.879 0.020 2 4 0 (1) ? GLY HA3 H 3.890 0.020 2 ; loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D HNCA' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D HCC(CO)NH-TOCSY' '3D CCH-TOCSY' '2D 1H-1H NOESY (double filter)' '3D 1H-15N NOESY' '3D 1H-13C NOESY (edited/filtered)' '2D 1H-1H TOCSY (double filter)' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_3 _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 1 1 SER H H 8.592 0.020 1 2 1 1 SER HA H 4.842 0.020 1 3 1 1 SER HB2 H 3.863 0.020 2 4 1 1 SER HB3 H 4.700 0.020 2 5 1 1 SER CA C 56.085 0.3 1 6 1 1 SER CB C 63.241 0.3 1 7 1 1 SER N N 116.611 0.3 1 8 2 2 PRO HA H 4.431 0.020 1 9 2 2 PRO HB2 H 1.674 0.020 2 10 2 2 PRO HB3 H 2.239 0.020 2 11 2 2 PRO HG2 H 1.753 0.020 2 12 2 2 PRO HG3 H 1.933 0.020 2 13 2 2 PRO HD2 H 3.590 0.020 2 14 2 2 PRO HD3 H 3.719 0.020 2 15 2 2 PRO C C 176.104 0.3 1 16 2 2 PRO CA C 63.343 0.3 1 17 2 2 PRO CB C 31.864 0.3 1 18 2 2 PRO CG C 26.759 0.3 1 19 2 2 PRO CD C 50.522 0.3 1 20 3 3 TYR H H 7.918 0.020 1 21 3 3 TYR HA H 4.653 0.020 1 22 3 3 TYR HB2 H 2.873 0.020 2 23 3 3 TYR HB3 H 3.088 0.020 2 24 3 3 TYR HD1 H 7.115 0.020 1 25 3 3 TYR HD2 H 7.115 0.020 1 26 3 3 TYR HE1 H 6.828 0.020 1 27 3 3 TYR HE2 H 6.828 0.020 1 28 3 3 TYR C C 175.565 0.3 1 29 3 3 TYR CA C 57.328 0.3 1 30 3 3 TYR CB C 38.649 0.3 1 31 3 3 TYR CD1 C 133.071 0.3 1 32 3 3 TYR CD2 C 133.071 0.3 1 33 3 3 TYR CE1 C 118.077 0.3 1 34 3 3 TYR CE2 C 118.077 0.3 1 35 3 3 TYR N N 118.966 0.3 1 36 4 4 SER H H 8.000 0.020 1 37 4 4 SER HA H 4.404 0.020 1 38 4 4 SER HB2 H 3.856 0.020 2 39 4 4 SER HB3 H 3.898 0.020 2 40 4 4 SER C C 174.238 0.3 1 41 4 4 SER CA C 58.230 0.3 1 42 4 4 SER CB C 64.011 0.3 1 43 4 4 SER N N 116.775 0.3 1 44 5 5 SER H H 8.264 0.020 1 45 5 5 SER HA H 4.467 0.020 1 46 5 5 SER HB2 H 3.855 0.020 2 47 5 5 SER HB3 H 4.427 0.020 2 48 5 5 SER C C 174.023 0.3 1 49 5 5 SER CA C 58.218 0.3 1 50 5 5 SER CB C 63.839 0.3 1 51 5 5 SER N N 117.803 0.3 1 52 6 6 ASP H H 8.265 0.020 1 53 6 6 ASP HA H 4.679 0.020 1 54 6 6 ASP HB2 H 2.789 0.020 2 55 6 6 ASP HB3 H 2.684 0.020 2 56 6 6 ASP C C 176.473 0.3 1 57 6 6 ASP CA C 54.110 0.3 1 58 6 6 ASP CB C 40.904 0.3 1 59 6 6 ASP N N 121.839 0.3 1 60 7 7 THR H H 8.077 0.020 1 61 7 7 THR HA H 4.438 0.020 1 62 7 7 THR HB H 4.317 0.020 1 63 7 7 THR HG2 H 1.161 0.020 1 64 7 7 THR C C 174.733 0.3 1 65 7 7 THR CA C 61.952 0.3 1 66 7 7 THR CB C 69.481 0.3 1 67 7 7 THR CG2 C 21.266 0.3 1 68 7 7 THR N N 113.587 0.3 1 69 8 8 THR H H 8.191 0.020 1 70 8 8 THR HA H 4.434 0.020 1 71 8 8 THR HB H 4.308 0.020 1 72 8 8 THR HG2 H 1.221 0.020 1 73 8 8 THR C C 174.252 0.3 1 74 8 8 THR CA C 62.232 0.3 1 75 8 8 THR CB C 69.778 0.3 1 76 8 8 THR CG2 C 23.854 0.3 1 77 8 8 THR N N 115.374 0.3 1 78 9 9 SER H H 8.073 0.020 1 79 9 9 SER HA H 4.670 0.020 1 80 9 9 SER HB2 H 3.859 0.020 2 81 9 9 SER HB3 H 4.400 0.020 2 82 9 9 SER C C 173.533 0.3 1 83 9 9 SER CA C 58.307 0.3 1 84 9 9 SER CB C 63.828 0.3 1 85 9 9 SER N N 118.593 0.3 1 86 10 10 CYS H H 8.281 0.020 1 87 10 10 CYS HA H 5.121 0.020 1 88 10 10 CYS HB2 H 2.522 0.020 2 89 10 10 CYS HB3 H 3.281 0.020 2 90 10 10 CYS C C 173.588 0.3 1 91 10 10 CYS CA C 51.925 0.3 1 92 10 10 CYS CB C 39.922 0.3 1 93 10 10 CYS N N 119.279 0.3 1 94 11 11 CYS H H 9.192 0.020 1 95 11 11 CYS HA H 4.667 0.020 1 96 11 11 CYS HB2 H 2.475 0.020 2 97 11 11 CYS HB3 H 2.933 0.020 2 98 11 11 CYS C C 174.481 0.3 1 99 11 11 CYS CA C 56.036 0.3 1 100 11 11 CYS CB C 44.400 0.3 1 101 11 11 CYS N N 118.490 0.3 1 102 12 12 PHE H H 9.141 0.020 1 103 12 12 PHE HA H 4.300 0.020 1 104 12 12 PHE HB2 H 2.762 0.020 2 105 12 12 PHE HB3 H 3.285 0.020 2 106 12 12 PHE HD1 H 7.238 0.020 1 107 12 12 PHE HD2 H 7.238 0.020 1 108 12 12 PHE HE1 H 7.254 0.020 1 109 12 12 PHE HE2 H 7.254 0.020 1 110 12 12 PHE HZ H 7.281 0.020 1 111 12 12 PHE C C 173.290 0.3 1 112 12 12 PHE CA C 58.004 0.3 1 113 12 12 PHE CB C 40.232 0.3 1 114 12 12 PHE CD1 C 131.786 0.3 1 115 12 12 PHE CD2 C 131.786 0.3 1 116 12 12 PHE CE1 C 131.684 0.3 1 117 12 12 PHE CE2 C 131.684 0.3 1 118 12 12 PHE CZ C 129.529 0.3 1 119 12 12 PHE N N 121.119 0.3 1 120 13 13 ALA H H 7.544 0.020 1 121 13 13 ALA HA H 4.228 0.020 1 122 13 13 ALA HB H 1.299 0.020 1 123 13 13 ALA C C 174.344 0.3 1 124 13 13 ALA CA C 50.780 0.3 1 125 13 13 ALA CB C 21.557 0.3 1 126 13 13 ALA N N 122.287 0.3 1 127 14 14 TYR H H 8.218 0.020 1 128 14 14 TYR HA H 4.960 0.020 1 129 14 14 TYR HB2 H 2.718 0.020 2 130 14 14 TYR HB3 H 3.161 0.020 2 131 14 14 TYR HD1 H 6.852 0.020 1 132 14 14 TYR HD2 H 6.852 0.020 1 133 14 14 TYR HE1 H 6.766 0.020 1 134 14 14 TYR HE2 H 6.766 0.020 1 135 14 14 TYR C C 176.679 0.3 1 136 14 14 TYR CA C 54.830 0.3 1 137 14 14 TYR CB C 41.411 0.3 1 138 14 14 TYR CD1 C 133.115 0.3 1 139 14 14 TYR CD2 C 133.115 0.3 1 140 14 14 TYR CE1 C 117.123 0.3 1 141 14 14 TYR CE2 C 117.123 0.3 1 142 14 14 TYR N N 115.522 0.3 1 143 15 15 ILE H H 8.850 0.020 1 144 15 15 ILE HA H 4.373 0.020 1 145 15 15 ILE HB H 2.064 0.020 1 146 15 15 ILE HG12 H 1.683 0.020 2 147 15 15 ILE HG13 H 1.693 0.020 2 148 15 15 ILE HG2 H 1.268 0.020 1 149 15 15 ILE HD1 H 1.037 0.020 1 150 15 15 ILE C C 175.603 0.3 1 151 15 15 ILE CA C 61.340 0.3 1 152 15 15 ILE CB C 38.867 0.3 1 153 15 15 ILE CG1 C 28.820 0.3 1 154 15 15 ILE CG2 C 17.586 0.3 1 155 15 15 ILE CD1 C 14.576 0.3 1 156 15 15 ILE N N 121.861 0.3 1 157 16 16 ALA H H 8.568 0.020 1 158 16 16 ALA HA H 4.467 0.020 1 159 16 16 ALA HB H 1.509 0.020 1 160 16 16 ALA C C 177.334 0.3 1 161 16 16 ALA CA C 53.645 0.3 1 162 16 16 ALA CB C 20.045 0.3 1 163 16 16 ALA N N 127.336 0.3 1 164 17 17 ARG H H 7.540 0.020 1 165 17 17 ARG HA H 4.472 0.020 1 166 17 17 ARG HB2 H 1.503 0.020 2 167 17 17 ARG HB3 H 1.663 0.020 2 168 17 17 ARG HG2 H 1.486 0.020 1 169 17 17 ARG HG3 H 1.486 0.020 1 170 17 17 ARG HD2 H 3.135 0.020 2 171 17 17 ARG HD3 H 3.048 0.020 2 172 17 17 ARG CA C 52.497 0.3 1 173 17 17 ARG CB C 31.117 0.3 1 174 17 17 ARG CG C 26.317 0.3 1 175 17 17 ARG CD C 43.149 0.3 1 176 17 17 ARG N N 117.497 0.3 1 177 18 18 PRO HA H 1.973 0.020 1 178 18 18 PRO HB2 H 0.748 0.020 2 179 18 18 PRO HB3 H 1.067 0.020 2 180 18 18 PRO HG2 H 1.211 0.020 2 181 18 18 PRO HG3 H 1.468 0.020 2 182 18 18 PRO HD2 H 2.909 0.020 2 183 18 18 PRO HD3 H 3.108 0.020 2 184 18 18 PRO C C 176.429 0.3 1 185 18 18 PRO CA C 61.843 0.3 1 186 18 18 PRO CB C 31.294 0.3 1 187 18 18 PRO CG C 26.324 0.3 1 188 18 18 PRO CD C 49.678 0.3 1 189 19 19 LEU H H 5.304 0.020 1 190 19 19 LEU HA H 4.470 0.020 1 191 19 19 LEU HB2 H 1.316 0.020 2 192 19 19 LEU HB3 H 1.392 0.020 2 193 19 19 LEU HG H 1.636 0.020 1 194 19 19 LEU HD1 H 0.860 0.020 1 195 19 19 LEU HD2 H 0.880 0.020 1 196 19 19 LEU CA C 52.416 0.3 1 197 19 19 LEU CB C 42.449 0.3 1 198 19 19 LEU CG C 27.381 0.3 1 199 19 19 LEU CD1 C 26.153 0.3 1 200 19 19 LEU CD2 C 24.683 0.3 1 201 19 19 LEU N N 121.607 0.3 1 202 20 20 PRO HA H 4.210 0.020 1 203 20 20 PRO HB2 H 1.258 0.020 2 204 20 20 PRO HB3 H 2.098 0.020 2 205 20 20 PRO HG2 H 1.622 0.020 2 206 20 20 PRO HG3 H 1.751 0.020 2 207 20 20 PRO HD2 H 3.173 0.020 2 208 20 20 PRO HD3 H 3.740 0.020 2 209 20 20 PRO C C 177.492 0.3 1 210 20 20 PRO CA C 62.836 0.3 1 211 20 20 PRO CB C 30.981 0.3 1 212 20 20 PRO CG C 27.317 0.3 1 213 20 20 PRO CD C 50.190 0.3 1 214 21 21 ARG H H 8.423 0.020 1 215 21 21 ARG HA H 3.468 0.020 1 216 21 21 ARG HB2 H 1.475 0.020 2 217 21 21 ARG HB3 H 1.593 0.020 2 218 21 21 ARG HG2 H 1.193 0.020 2 219 21 21 ARG HG3 H 1.423 0.020 2 220 21 21 ARG HD2 H 2.483 0.020 2 221 21 21 ARG HD3 H 2.841 0.020 2 222 21 21 ARG C C 178.587 0.3 1 223 21 21 ARG CA C 58.623 0.3 1 224 21 21 ARG CB C 29.325 0.3 1 225 21 21 ARG CG C 26.831 0.3 1 226 21 21 ARG CD C 41.928 0.3 1 227 21 21 ARG N N 127.587 0.3 1 228 22 22 ALA H H 8.593 0.020 1 229 22 22 ALA HA H 4.217 0.020 1 230 22 22 ALA HB H 1.362 0.020 1 231 22 22 ALA C C 178.231 0.3 1 232 22 22 ALA CA C 53.497 0.3 1 233 22 22 ALA CB C 18.240 0.3 1 234 22 22 ALA N N 118.527 0.3 1 235 23 23 HIS H H 7.778 0.020 1 236 23 23 HIS HA H 4.701 0.020 1 237 23 23 HIS HB2 H 3.088 0.020 2 238 23 23 HIS HB3 H 3.648 0.020 2 239 23 23 HIS HD2 H 6.844 0.020 1 240 23 23 HIS HE1 H 8.603 0.020 1 241 23 23 HIS C C 174.182 0.3 1 242 23 23 HIS CA C 54.640 0.3 1 243 23 23 HIS CB C 29.811 0.3 1 244 23 23 HIS CD2 C 117.444 0.3 1 245 23 23 HIS CE1 C 136.358 0.3 1 246 23 23 HIS N N 112.854 0.3 1 247 24 24 ILE H H 7.613 0.020 1 248 24 24 ILE HA H 4.101 0.020 1 249 24 24 ILE HB H 1.878 0.020 1 250 24 24 ILE HG12 H 0.864 0.020 2 251 24 24 ILE HG13 H 1.480 0.020 2 252 24 24 ILE HG2 H 1.019 0.020 1 253 24 24 ILE HD1 H 0.407 0.020 1 254 24 24 ILE C C 174.337 0.3 1 255 24 24 ILE CA C 61.778 0.3 1 256 24 24 ILE CB C 38.835 0.3 1 257 24 24 ILE CG1 C 26.615 0.3 1 258 24 24 ILE CG2 C 19.230 0.3 1 259 24 24 ILE CD1 C 13.214 0.3 1 260 24 24 ILE N N 119.725 0.3 1 261 25 25 LYS H H 9.357 0.020 1 262 25 25 LYS HA H 4.647 0.020 1 263 25 25 LYS HB2 H 1.704 0.020 2 264 25 25 LYS HB3 H 1.681 0.020 2 265 25 25 LYS HG2 H 1.414 0.020 2 266 25 25 LYS HG3 H 1.386 0.020 2 267 25 25 LYS HD2 H 1.672 0.020 2 268 25 25 LYS HD3 H 1.726 0.020 2 269 25 25 LYS HE2 H 2.937 0.020 2 270 25 25 LYS HE3 H 3.077 0.020 2 271 25 25 LYS C C 175.364 0.3 1 272 25 25 LYS CA C 56.853 0.3 1 273 25 25 LYS CB C 35.350 0.3 1 274 25 25 LYS CG C 24.609 0.3 1 275 25 25 LYS CD C 29.918 0.3 1 276 25 25 LYS CE C 41.833 0.3 1 277 25 25 LYS N N 125.083 0.3 1 278 26 26 GLU H H 7.992 0.020 1 279 26 26 GLU HA H 4.977 0.020 1 280 26 26 GLU HB2 H 2.149 0.020 2 281 26 26 GLU HB3 H 2.354 0.020 2 282 26 26 GLU HG2 H 2.243 0.020 2 283 26 26 GLU HG3 H 2.182 0.020 2 284 26 26 GLU C C 172.892 0.3 1 285 26 26 GLU CA C 54.974 0.3 1 286 26 26 GLU CB C 32.387 0.3 1 287 26 26 GLU CG C 34.096 0.3 1 288 26 26 GLU N N 114.967 0.3 1 289 27 27 TYR H H 8.257 0.020 1 290 27 27 TYR HA H 5.912 0.020 1 291 27 27 TYR HB2 H 2.486 0.020 2 292 27 27 TYR HB3 H 2.810 0.020 2 293 27 27 TYR HD1 H 6.573 0.020 1 294 27 27 TYR HD2 H 6.573 0.020 1 295 27 27 TYR HE1 H 6.642 0.020 1 296 27 27 TYR HE2 H 6.642 0.020 1 297 27 27 TYR C C 172.696 0.3 1 298 27 27 TYR CA C 55.818 0.3 1 299 27 27 TYR CB C 42.993 0.3 1 300 27 27 TYR CD1 C 132.630 0.3 1 301 27 27 TYR CD2 C 132.630 0.3 1 302 27 27 TYR CE1 C 118.193 0.3 1 303 27 27 TYR CE2 C 118.193 0.3 1 304 27 27 TYR N N 116.903 0.3 1 305 28 28 PHE H H 8.478 0.020 1 306 28 28 PHE HA H 4.495 0.020 1 307 28 28 PHE HB2 H 3.046 0.020 2 308 28 28 PHE HB3 H 3.143 0.020 2 309 28 28 PHE HD1 H 6.890 0.020 1 310 28 28 PHE HD2 H 6.890 0.020 1 311 28 28 PHE HE1 H 7.053 0.020 1 312 28 28 PHE HE2 H 7.053 0.020 1 313 28 28 PHE HZ H 7.148 0.020 1 314 28 28 PHE C C 172.808 0.3 1 315 28 28 PHE CA C 55.963 0.3 1 316 28 28 PHE CB C 40.279 0.3 1 317 28 28 PHE CD1 C 132.747 0.3 1 318 28 28 PHE CD2 C 132.747 0.3 1 319 28 28 PHE CE1 C 130.506 0.3 1 320 28 28 PHE CE2 C 130.506 0.3 1 321 28 28 PHE CZ C 129.414 0.3 1 322 28 28 PHE N N 114.960 0.3 1 323 29 29 TYR H H 8.917 0.020 1 324 29 29 TYR HA H 5.186 0.020 1 325 29 29 TYR HB2 H 2.870 0.020 2 326 29 29 TYR HB3 H 3.288 0.020 2 327 29 29 TYR HD1 H 7.264 0.020 1 328 29 29 TYR HD2 H 7.264 0.020 1 329 29 29 TYR HE1 H 6.775 0.020 1 330 29 29 TYR HE2 H 6.775 0.020 1 331 29 29 TYR C C 177.495 0.3 1 332 29 29 TYR CA C 57.567 0.3 1 333 29 29 TYR CB C 39.642 0.3 1 334 29 29 TYR CD1 C 133.181 0.3 1 335 29 29 TYR CD2 C 133.181 0.3 1 336 29 29 TYR CE1 C 117.437 0.3 1 337 29 29 TYR CE2 C 117.437 0.3 1 338 29 29 TYR N N 119.224 0.3 1 339 30 30 THR H H 8.025 0.020 1 340 30 30 THR HA H 4.604 0.020 1 341 30 30 THR HB H 4.934 0.020 1 342 30 30 THR HG2 H 1.247 0.020 1 343 30 30 THR C C 174.593 0.3 1 344 30 30 THR CA C 61.697 0.3 1 345 30 30 THR CB C 70.701 0.3 1 346 30 30 THR CG2 C 23.852 0.3 1 347 30 30 THR N N 110.345 0.3 1 348 31 31 SER H H 8.938 0.020 1 349 31 31 SER HA H 4.395 0.020 1 350 31 31 SER HB2 H 4.192 0.020 2 351 31 31 SER HB3 H 3.898 0.020 2 352 31 31 SER C C 176.899 0.3 1 353 31 31 SER CA C 58.579 0.3 1 354 31 31 SER CB C 64.011 0.3 1 355 31 31 SER N N 115.082 0.3 1 356 32 32 GLY H H 8.919 0.020 1 357 32 32 GLY HA2 H 3.919 0.020 2 358 32 32 GLY HA3 H 4.144 0.020 2 359 32 32 GLY C C 174.218 0.3 1 360 32 32 GLY CA C 46.227 0.3 1 361 32 32 GLY N N 114.924 0.3 1 362 33 33 LYS H H 8.169 0.020 1 363 33 33 LYS HA H 4.250 0.020 1 364 33 33 LYS HB2 H 1.700 0.020 2 365 33 33 LYS HB3 H 1.913 0.020 2 366 33 33 LYS HG2 H 1.421 0.020 2 367 33 33 LYS HG3 H 1.512 0.020 2 368 33 33 LYS HD2 H 1.687 0.020 2 369 33 33 LYS HD3 H 1.672 0.020 2 370 33 33 LYS HE2 H 2.948 0.020 2 371 33 33 LYS HE3 H 3.010 0.020 2 372 33 33 LYS C C 177.521 0.3 1 373 33 33 LYS CA C 56.552 0.3 1 374 33 33 LYS CB C 31.860 0.3 1 375 33 33 LYS CG C 25.023 0.3 1 376 33 33 LYS CD C 28.733 0.3 1 377 33 33 LYS CE C 41.752 0.3 1 378 33 33 LYS N N 117.865 0.3 1 379 34 34 CYS H H 7.556 0.020 1 380 34 34 CYS HA H 4.657 0.020 1 381 34 34 CYS HB2 H 3.543 0.020 2 382 34 34 CYS HB3 H 2.780 0.020 2 383 34 34 CYS C C 175.184 0.3 1 384 34 34 CYS CA C 53.926 0.3 1 385 34 34 CYS CB C 38.449 0.3 1 386 34 34 CYS N N 118.849 0.3 1 387 35 35 SER H H 8.755 0.020 1 388 35 35 SER HA H 4.129 0.020 1 389 35 35 SER HB2 H 3.887 0.020 2 390 35 35 SER HB3 H 4.103 0.020 2 391 35 35 SER C C 173.948 0.3 1 392 35 35 SER CA C 61.168 0.3 1 393 35 35 SER CB C 63.293 0.3 1 394 35 35 SER N N 118.428 0.3 1 395 36 36 ASN H H 8.195 0.020 1 396 36 36 ASN HA H 5.250 0.020 1 397 36 36 ASN HB2 H 2.485 0.020 2 398 36 36 ASN HB3 H 2.530 0.020 2 399 36 36 ASN HD21 H 6.979 0.020 1 400 36 36 ASN HD22 H 7.077 0.020 1 401 36 36 ASN CA C 49.788 0.3 1 402 36 36 ASN CB C 39.257 0.3 1 403 36 36 ASN N N 118.137 0.3 1 404 36 36 ASN ND2 N 113.262 0.3 1 405 37 37 PRO HA H 4.439 0.020 1 406 37 37 PRO HB2 H 2.276 0.020 2 407 37 37 PRO HB3 H 1.845 0.020 2 408 37 37 PRO HG2 H 2.024 0.020 2 409 37 37 PRO HG3 H 2.108 0.020 2 410 37 37 PRO HD2 H 3.731 0.020 2 411 37 37 PRO HD3 H 3.920 0.020 2 412 37 37 PRO C C 176.279 0.3 1 413 37 37 PRO CA C 62.601 0.3 1 414 37 37 PRO CB C 32.088 0.3 1 415 37 37 PRO CG C 27.159 0.3 1 416 37 37 PRO CD C 50.575 0.3 1 417 38 38 ALA H H 8.061 0.020 1 418 38 38 ALA HA H 4.923 0.020 1 419 38 38 ALA HB H 1.618 0.020 1 420 38 38 ALA C C 175.379 0.3 1 421 38 38 ALA CA C 52.352 0.3 1 422 38 38 ALA CB C 24.394 0.3 1 423 38 38 ALA N N 121.921 0.3 1 424 39 39 VAL H H 8.169 0.020 1 425 39 39 VAL HA H 4.256 0.020 1 426 39 39 VAL HB H 1.197 0.020 1 427 39 39 VAL HG1 H 0.233 0.020 1 428 39 39 VAL HG2 H -0.079 0.020 1 429 39 39 VAL C C 172.066 0.3 1 430 39 39 VAL CA C 59.911 0.3 1 431 39 39 VAL CB C 34.226 0.3 1 432 39 39 VAL CG1 C 21.825 0.3 1 433 39 39 VAL CG2 C 20.401 0.3 1 434 39 39 VAL N N 119.788 0.3 1 435 40 40 VAL H H 8.764 0.020 1 436 40 40 VAL HA H 4.463 0.020 1 437 40 40 VAL HB H 0.253 0.020 1 438 40 40 VAL HG1 H 0.457 0.020 1 439 40 40 VAL HG2 H 0.465 0.020 1 440 40 40 VAL C C 175.800 0.3 1 441 40 40 VAL CA C 59.564 0.3 1 442 40 40 VAL CB C 31.669 0.3 1 443 40 40 VAL CG1 C 22.354 0.3 1 444 40 40 VAL CG2 C 22.068 0.3 1 445 40 40 VAL N N 126.339 0.3 1 446 41 41 PHE H H 8.949 0.020 1 447 41 41 PHE HA H 5.151 0.020 1 448 41 41 PHE HB2 H 2.787 0.020 2 449 41 41 PHE HB3 H 2.983 0.020 2 450 41 41 PHE HD1 H 7.188 0.020 1 451 41 41 PHE HD2 H 7.188 0.020 1 452 41 41 PHE HE1 H 6.849 0.020 1 453 41 41 PHE HE2 H 6.849 0.020 1 454 41 41 PHE HZ H 7.075 0.020 1 455 41 41 PHE C C 174.491 0.3 1 456 41 41 PHE CA C 56.440 0.3 1 457 41 41 PHE CB C 40.640 0.3 1 458 41 41 PHE CD1 C 131.370 0.3 1 459 41 41 PHE CD2 C 131.370 0.3 1 460 41 41 PHE CE1 C 130.871 0.3 1 461 41 41 PHE CE2 C 130.871 0.3 1 462 41 41 PHE CZ C 129.113 0.3 1 463 41 41 PHE N N 122.810 0.3 1 464 42 42 VAL H H 8.837 0.020 1 465 42 42 VAL HA H 5.136 0.020 1 466 42 42 VAL HB H 2.022 0.020 1 467 42 42 VAL HG1 H 1.168 0.020 1 468 42 42 VAL HG2 H 1.052 0.020 1 469 42 42 VAL C C 177.527 0.3 1 470 42 42 VAL CA C 60.714 0.3 1 471 42 42 VAL CB C 32.583 0.3 1 472 42 42 VAL CG1 C 21.042 0.3 1 473 42 42 VAL CG2 C 21.074 0.3 1 474 42 42 VAL N N 122.824 0.3 1 475 43 43 THR H H 9.401 0.020 1 476 43 43 THR HA H 5.425 0.020 1 477 43 43 THR HB H 5.062 0.020 1 478 43 43 THR HG2 H 1.331 0.020 1 479 43 43 THR C C 176.865 0.3 1 480 43 43 THR CA C 60.319 0.3 1 481 43 43 THR CB C 71.547 0.3 1 482 43 43 THR CG2 C 21.093 0.3 1 483 43 43 THR N N 118.248 0.3 1 484 44 44 ARG H H 8.474 0.020 1 485 44 44 ARG HA H 4.077 0.020 1 486 44 44 ARG HB2 H 1.867 0.020 2 487 44 44 ARG HB3 H 2.008 0.020 2 488 44 44 ARG HG2 H 1.672 0.020 2 489 44 44 ARG HG3 H 1.680 0.020 2 490 44 44 ARG HD2 H 3.252 0.020 2 491 44 44 ARG HD3 H 3.163 0.020 2 492 44 44 ARG C C 176.929 0.3 1 493 44 44 ARG CA C 58.579 0.3 1 494 44 44 ARG CB C 29.399 0.3 1 495 44 44 ARG CG C 28.676 0.3 1 496 44 44 ARG CD C 43.004 0.3 1 497 44 44 ARG N N 118.576 0.3 1 498 45 45 LYS H H 7.559 0.020 1 499 45 45 LYS HA H 4.461 0.020 1 500 45 45 LYS HB2 H 1.658 0.020 2 501 45 45 LYS HB3 H 2.075 0.020 2 502 45 45 LYS HG2 H 1.393 0.020 2 503 45 45 LYS HG3 H 1.430 0.020 2 504 45 45 LYS HD2 H 1.676 0.020 2 505 45 45 LYS HD3 H 1.665 0.020 2 506 45 45 LYS HE2 H 2.942 0.020 2 507 45 45 LYS HE3 H 3.022 0.020 2 508 45 45 LYS C C 174.804 0.3 1 509 45 45 LYS CA C 55.513 0.3 1 510 45 45 LYS CB C 31.134 0.3 1 511 45 45 LYS CG C 24.618 0.3 1 512 45 45 LYS CD C 28.566 0.3 1 513 45 45 LYS CE C 42.033 0.3 1 514 45 45 LYS N N 117.232 0.3 1 515 46 46 ASN H H 8.315 0.020 1 516 46 46 ASN HA H 4.300 0.020 1 517 46 46 ASN HB2 H 2.943 0.020 2 518 46 46 ASN HB3 H 3.099 0.020 2 519 46 46 ASN HD21 H 6.866 0.020 1 520 46 46 ASN HD22 H 7.456 0.020 1 521 46 46 ASN C C 174.390 0.3 1 522 46 46 ASN CA C 54.495 0.3 1 523 46 46 ASN CB C 36.248 0.3 1 524 46 46 ASN N N 114.843 0.3 1 525 46 46 ASN ND2 N 112.778 0.3 1 526 47 47 ARG H H 7.313 0.020 1 527 47 47 ARG HA H 4.595 0.020 1 528 47 47 ARG HB2 H 1.708 0.020 2 529 47 47 ARG HB3 H 1.841 0.020 2 530 47 47 ARG HG2 H 1.492 0.020 1 531 47 47 ARG HG3 H 1.492 0.020 1 532 47 47 ARG HD2 H 3.056 0.020 2 533 47 47 ARG HD3 H 3.167 0.020 2 534 47 47 ARG C C 175.023 0.3 1 535 47 47 ARG CA C 55.082 0.3 1 536 47 47 ARG CB C 31.042 0.3 1 537 47 47 ARG CG C 27.246 0.3 1 538 47 47 ARG CD C 43.416 0.3 1 539 47 47 ARG N N 116.984 0.3 1 540 48 48 GLN H H 8.555 0.020 1 541 48 48 GLN HA H 5.187 0.020 1 542 48 48 GLN HB2 H 1.868 0.020 2 543 48 48 GLN HB3 H 2.055 0.020 2 544 48 48 GLN HG2 H 2.157 0.020 2 545 48 48 GLN HG3 H 2.568 0.020 2 546 48 48 GLN HE21 H 6.786 0.020 1 547 48 48 GLN HE22 H 7.316 0.020 1 548 48 48 GLN C C 175.553 0.3 1 549 48 48 GLN CA C 55.100 0.3 1 550 48 48 GLN CB C 29.652 0.3 1 551 48 48 GLN CG C 34.239 0.3 1 552 48 48 GLN N N 121.192 0.3 1 553 48 48 GLN NE2 N 108.842 0.3 1 554 49 49 VAL H H 9.195 0.020 1 555 49 49 VAL HA H 4.538 0.020 1 556 49 49 VAL HB H 2.187 0.020 1 557 49 49 VAL HG1 H 1.100 0.020 1 558 49 49 VAL HG2 H 0.975 0.020 1 559 49 49 VAL C C 174.456 0.3 1 560 49 49 VAL CA C 60.519 0.3 1 561 49 49 VAL CB C 34.785 0.3 1 562 49 49 VAL CG1 C 22.229 0.3 1 563 49 49 VAL CG2 C 20.509 0.3 1 564 49 49 VAL N N 121.630 0.3 1 565 50 50 CYS H H 8.781 0.020 1 566 50 50 CYS HA H 5.012 0.020 1 567 50 50 CYS HB2 H 2.789 0.020 2 568 50 50 CYS HB3 H 3.886 0.020 2 569 50 50 CYS C C 173.655 0.3 1 570 50 50 CYS CA C 57.854 0.3 1 571 50 50 CYS CB C 48.399 0.3 1 572 50 50 CYS N N 124.733 0.3 1 573 51 51 ALA H H 9.754 0.020 1 574 51 51 ALA HA H 4.957 0.020 1 575 51 51 ALA HB H 1.218 0.020 1 576 51 51 ALA C C 174.109 0.3 1 577 51 51 ALA CA C 50.655 0.3 1 578 51 51 ALA CB C 23.657 0.3 1 579 51 51 ALA N N 124.623 0.3 1 580 52 52 ASN H H 8.242 0.020 1 581 52 52 ASN HA H 4.117 0.020 1 582 52 52 ASN HB2 H 1.384 0.020 2 583 52 52 ASN HB3 H 2.545 0.020 2 584 52 52 ASN HD21 H 6.976 0.020 1 585 52 52 ASN HD22 H 7.156 0.020 1 586 52 52 ASN CA C 49.896 0.3 1 587 52 52 ASN CB C 38.640 0.3 1 588 52 52 ASN N N 120.179 0.3 1 589 52 52 ASN ND2 N 111.140 0.3 1 590 53 53 PRO HA H 3.881 0.020 1 591 53 53 PRO HB2 H 2.016 0.020 1 592 53 53 PRO HB3 H 2.016 0.020 1 593 53 53 PRO HG2 H 1.754 0.020 2 594 53 53 PRO HG3 H 1.926 0.020 2 595 53 53 PRO HD2 H 3.726 0.020 2 596 53 53 PRO HD3 H 4.095 0.020 2 597 53 53 PRO C C 175.358 0.3 1 598 53 53 PRO CA C 63.645 0.3 1 599 53 53 PRO CB C 31.967 0.3 1 600 53 53 PRO CG C 26.625 0.3 1 601 53 53 PRO CD C 50.512 0.3 1 602 54 54 GLU H H 7.630 0.020 1 603 54 54 GLU HA H 4.071 0.020 1 604 54 54 GLU HB2 H 1.707 0.020 2 605 54 54 GLU HB3 H 2.003 0.020 2 606 54 54 GLU HG2 H 2.171 0.020 2 607 54 54 GLU HG3 H 2.301 0.020 2 608 54 54 GLU C C 177.624 0.3 1 609 54 54 GLU CA C 56.223 0.3 1 610 54 54 GLU CB C 29.490 0.3 1 611 54 54 GLU CG C 35.432 0.3 1 612 54 54 GLU N N 114.570 0.3 1 613 55 55 LYS H H 7.317 0.020 1 614 55 55 LYS HA H 4.220 0.020 1 615 55 55 LYS HB2 H 1.524 0.020 2 616 55 55 LYS HB3 H 1.512 0.020 2 617 55 55 LYS HG2 H 1.223 0.020 2 618 55 55 LYS HG3 H 1.612 0.020 2 619 55 55 LYS HD2 H 1.760 0.020 2 620 55 55 LYS HD3 H 1.743 0.020 2 621 55 55 LYS HE2 H 2.968 0.020 2 622 55 55 LYS HE3 H 3.123 0.020 2 623 55 55 LYS C C 177.402 0.3 1 624 55 55 LYS CA C 54.027 0.3 1 625 55 55 LYS CB C 31.817 0.3 1 626 55 55 LYS CG C 24.458 0.3 1 627 55 55 LYS CD C 27.961 0.3 1 628 55 55 LYS CE C 41.851 0.3 1 629 55 55 LYS N N 118.106 0.3 1 630 56 56 LYS H H 8.743 0.020 1 631 56 56 LYS HA H 3.810 0.020 1 632 56 56 LYS HB2 H 1.930 0.020 1 633 56 56 LYS HB3 H 1.930 0.020 1 634 56 56 LYS HG2 H 1.378 0.020 2 635 56 56 LYS HG3 H 1.484 0.020 2 636 56 56 LYS HD2 H 1.704 0.020 1 637 56 56 LYS HD3 H 1.704 0.020 1 638 56 56 LYS HE2 H 3.112 0.020 2 639 56 56 LYS HE3 H 3.152 0.020 2 640 56 56 LYS C C 178.708 0.3 1 641 56 56 LYS CA C 60.294 0.3 1 642 56 56 LYS CB C 31.967 0.3 1 643 56 56 LYS CG C 24.879 0.3 1 644 56 56 LYS CD C 29.296 0.3 1 645 56 56 LYS CE C 41.806 0.3 1 646 56 56 LYS N N 125.131 0.3 1 647 57 57 TRP H H 8.145 0.020 1 648 57 57 TRP HA H 4.342 0.020 1 649 57 57 TRP HB2 H 3.114 0.020 2 650 57 57 TRP HB3 H 3.097 0.020 2 651 57 57 TRP HD1 H 7.606 0.020 1 652 57 57 TRP HE1 H 10.246 0.020 1 653 57 57 TRP HE3 H 6.283 0.020 1 654 57 57 TRP HZ2 H 7.148 0.020 1 655 57 57 TRP HZ3 H 6.292 0.020 1 656 57 57 TRP HH2 H 6.738 0.020 1 657 57 57 TRP C C 176.511 0.3 1 658 57 57 TRP CA C 59.004 0.3 1 659 57 57 TRP CB C 26.394 0.3 1 660 57 57 TRP CD1 C 127.881 0.3 1 661 57 57 TRP CE3 C 121.280 0.3 1 662 57 57 TRP CZ2 C 114.679 0.3 1 663 57 57 TRP CZ3 C 121.056 0.3 1 664 57 57 TRP CH2 C 122.956 0.3 1 665 57 57 TRP N N 115.363 0.3 1 666 57 57 TRP NE1 N 129.063 0.3 1 667 58 58 VAL H H 5.710 0.020 1 668 58 58 VAL HA H 2.732 0.020 1 669 58 58 VAL HB H 1.686 0.020 1 670 58 58 VAL HG1 H 0.370 0.020 1 671 58 58 VAL HG2 H -0.803 0.020 1 672 58 58 VAL C C 177.338 0.3 1 673 58 58 VAL CA C 65.695 0.3 1 674 58 58 VAL CB C 30.651 0.3 1 675 58 58 VAL CG1 C 21.203 0.3 1 676 58 58 VAL CG2 C 20.804 0.3 1 677 58 58 VAL N N 122.309 0.3 1 678 59 59 ARG H H 7.244 0.020 1 679 59 59 ARG HA H 3.807 0.020 1 680 59 59 ARG HB2 H 1.700 0.020 2 681 59 59 ARG HB3 H 1.868 0.020 2 682 59 59 ARG HG2 H 1.547 0.020 2 683 59 59 ARG HG3 H 1.727 0.020 2 684 59 59 ARG HD2 H 3.127 0.020 2 685 59 59 ARG HD3 H 3.157 0.020 2 686 59 59 ARG C C 178.927 0.3 1 687 59 59 ARG CA C 59.182 0.3 1 688 59 59 ARG CB C 29.406 0.3 1 689 59 59 ARG CG C 27.382 0.3 1 690 59 59 ARG CD C 43.187 0.3 1 691 59 59 ARG N N 118.337 0.3 1 692 60 60 GLU H H 8.339 0.020 1 693 60 60 GLU HA H 4.093 0.020 1 694 60 60 GLU HB2 H 2.195 0.020 2 695 60 60 GLU HB3 H 2.303 0.020 2 696 60 60 GLU HG2 H 2.340 0.020 2 697 60 60 GLU HG3 H 2.547 0.020 2 698 60 60 GLU C C 179.695 0.3 1 699 60 60 GLU CA C 59.022 0.3 1 700 60 60 GLU CB C 28.908 0.3 1 701 60 60 GLU CG C 35.985 0.3 1 702 60 60 GLU N N 118.431 0.3 1 703 61 61 TYR H H 8.537 0.020 1 704 61 61 TYR HA H 4.340 0.020 1 705 61 61 TYR HB2 H 2.808 0.020 2 706 61 61 TYR HB3 H 3.567 0.020 2 707 61 61 TYR HD1 H 6.853 0.020 1 708 61 61 TYR HD2 H 6.853 0.020 1 709 61 61 TYR HE1 H 6.737 0.020 1 710 61 61 TYR HE2 H 6.737 0.020 1 711 61 61 TYR C C 178.823 0.3 1 712 61 61 TYR CA C 59.901 0.3 1 713 61 61 TYR CB C 37.097 0.3 1 714 61 61 TYR CD1 C 131.023 0.3 1 715 61 61 TYR CD2 C 131.023 0.3 1 716 61 61 TYR CE1 C 117.201 0.3 1 717 61 61 TYR CE2 C 117.201 0.3 1 718 61 61 TYR N N 122.134 0.3 1 719 62 62 ILE H H 8.405 0.020 1 720 62 62 ILE HA H 3.240 0.020 1 721 62 62 ILE HB H 1.691 0.020 1 722 62 62 ILE HG12 H 0.243 0.020 2 723 62 62 ILE HG13 H 1.505 0.020 2 724 62 62 ILE HG2 H 0.581 0.020 1 725 62 62 ILE HD1 H 0.532 0.020 1 726 62 62 ILE C C 178.373 0.3 1 727 62 62 ILE CA C 65.740 0.3 1 728 62 62 ILE CB C 37.617 0.3 1 729 62 62 ILE CG1 C 27.961 0.3 1 730 62 62 ILE CG2 C 16.525 0.3 1 731 62 62 ILE CD1 C 13.788 0.3 1 732 62 62 ILE N N 119.584 0.3 1 733 63 63 ASN H H 7.989 0.020 1 734 63 63 ASN HA H 4.497 0.020 1 735 63 63 ASN HB2 H 2.901 0.020 2 736 63 63 ASN HB3 H 2.909 0.020 2 737 63 63 ASN HD21 H 6.801 0.020 1 738 63 63 ASN HD22 H 7.591 0.020 1 739 63 63 ASN C C 177.005 0.3 1 740 63 63 ASN CA C 55.762 0.3 1 741 63 63 ASN CB C 38.107 0.3 1 742 63 63 ASN N N 118.488 0.3 1 743 63 63 ASN ND2 N 111.588 0.3 1 744 64 64 SER H H 7.919 0.020 1 745 64 64 SER HA H 4.461 0.020 1 746 64 64 SER HB2 H 3.886 0.020 2 747 64 64 SER HB3 H 4.083 0.020 2 748 64 64 SER C C 175.640 0.3 1 749 64 64 SER CA C 60.165 0.3 1 750 64 64 SER CB C 63.968 0.3 1 751 64 64 SER N N 114.166 0.3 1 752 65 65 LEU H H 7.950 0.020 1 753 65 65 LEU HA H 4.367 0.020 1 754 65 65 LEU HB2 H 1.776 0.020 2 755 65 65 LEU HB3 H 1.947 0.020 2 756 65 65 LEU HG H 1.694 0.020 1 757 65 65 LEU HD1 H 0.860 0.020 1 758 65 65 LEU HD2 H 0.832 0.020 1 759 65 65 LEU C C 177.559 0.3 1 760 65 65 LEU CA C 55.944 0.3 1 761 65 65 LEU CB C 43.163 0.3 1 762 65 65 LEU CG C 27.139 0.3 1 763 65 65 LEU CD1 C 26.323 0.3 1 764 65 65 LEU CD2 C 23.236 0.3 1 765 65 65 LEU N N 122.486 0.3 1 766 66 66 SER H H 7.989 0.020 1 767 66 66 SER HA H 4.700 0.020 1 768 66 66 SER HB2 H 4.072 0.020 2 769 66 66 SER HB3 H 4.079 0.020 2 770 66 66 SER C C 174.013 0.3 1 771 66 66 SER CA C 58.926 0.3 1 772 66 66 SER CB C 64.018 0.3 1 773 66 66 SER N N 114.557 0.3 1 774 67 67 MET H H 7.997 0.020 1 775 67 67 MET HA H 4.591 0.020 1 776 67 67 MET HB2 H 2.086 0.020 2 777 67 67 MET HB3 H 2.241 0.020 2 778 67 67 MET HG2 H 2.642 0.020 1 779 67 67 MET HG3 H 2.642 0.020 1 780 67 67 MET HE H 2.156 0.020 1 781 67 67 MET C C 175.331 0.3 1 782 67 67 MET CA C 55.553 0.3 1 783 67 67 MET CB C 33.332 0.3 1 784 67 67 MET CG C 31.959 0.3 1 785 67 67 MET CE C 16.827 0.3 1 786 67 67 MET N N 121.701 0.3 1 787 68 68 SER H H 7.937 0.020 1 788 68 68 SER HA H 4.345 0.020 1 789 68 68 SER HB2 H 3.882 0.020 2 790 68 68 SER HB3 H 3.893 0.020 2 791 68 68 SER CA C 59.684 0.3 1 792 68 68 SER CB C 64.770 0.3 1 793 68 68 SER N N 122.116 0.3 1 stop_ save_