data_19989 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural Basis of Receptor Sulfotyrosine Recognition by a CC Chemokine: the N-terminal Region of CCR3 Bound to CCL11/Eotaxin-1 ; _BMRB_accession_number 19989 _BMRB_flat_file_name bmr19989.str _Entry_type original _Submission_date 2014-05-26 _Accession_date 2014-05-26 _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 Millard Christopher J. . 2 Ludeman Justin P. . 3 Canals Meritxell . . 4 Bridgford Jessica L. . 5 Hinds Mark G. . 6 Clayton Daniel J. . 7 Christopoulos Arthur . . 8 Payne Richard J. . 9 Stone Martin J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 488 "13C chemical shifts" 225 "15N chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-12-08 original author . stop_ _Original_release_date 2014-12-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Basis of Receptor Sulfotyrosine Recognition by a CC Chemokine: The N-Terminal Region of CCR3 Bound to CCL11/Eotaxin-1' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25450766 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Millard Christopher J. . 2 Ludeman Justin P. . 3 Canals Meritxell . . 4 Bridgford Jessica L. . 5 Hinds Mark G. . 6 Clayton Daniel J. . 7 Christopoulos Arthur . . 8 Payne Richard J. . 9 Stone Martin J. . stop_ _Journal_abbreviation Structure _Journal_volume 22 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1571 _Page_last 1581 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'N-terminal Region of CCR3 Bound to CCL11/Eotaxin-1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 8381.003 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; GPASVPTTCCFNLANRKIPL QRLESYRRITSGKCPQKAVI FKTKLAKDICADPKKKWVQD SMKYLDQKSPTPKP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PRO 3 3 ALA 4 4 SER 5 5 VAL 6 6 PRO 7 7 THR 8 8 THR 9 9 CYS 10 10 CYS 11 11 PHE 12 12 ASN 13 13 LEU 14 14 ALA 15 15 ASN 16 16 ARG 17 17 LYS 18 18 ILE 19 19 PRO 20 20 LEU 21 21 GLN 22 22 ARG 23 23 LEU 24 24 GLU 25 25 SER 26 26 TYR 27 27 ARG 28 28 ARG 29 29 ILE 30 30 THR 31 31 SER 32 32 GLY 33 33 LYS 34 34 CYS 35 35 PRO 36 36 GLN 37 37 LYS 38 38 ALA 39 39 VAL 40 40 ILE 41 41 PHE 42 42 LYS 43 43 THR 44 44 LYS 45 45 LEU 46 46 ALA 47 47 LYS 48 48 ASP 49 49 ILE 50 50 CYS 51 51 ALA 52 52 ASP 53 53 PRO 54 54 LYS 55 55 LYS 56 56 LYS 57 57 TRP 58 58 VAL 59 59 GLN 60 60 ASP 61 61 SER 62 62 MET 63 63 LYS 64 64 TYR 65 65 LEU 66 66 ASP 67 67 GLN 68 68 LYS 69 69 SER 70 70 PRO 71 71 THR 72 72 PRO 73 73 LYS 74 74 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 4155 Eotaxin 98.65 74 100.00 100.00 2.95e-44 BMRB 4390 "CC-chemokine eotaxin" 100.00 74 100.00 100.00 2.31e-45 PDB 1EOT "Solution Nmr Structure Of Eotaxin, Minimized Average Structure" 100.00 74 100.00 100.00 2.31e-45 PDB 2EOT "Solution Structure Of Eotaxin, An Ensemble Of 32 Nmr Solution Structures" 100.00 74 100.00 100.00 2.31e-45 PDB 2MPM "Structural Basis Of Receptor Sulfotyrosine Recognition By A Cc Chemokine: The N-terminal Region Of Ccr3 Bound To Ccl11/eotaxin-" 100.00 74 100.00 100.00 2.31e-45 DBJ BAA08370 "eotaxin [Homo sapiens]" 100.00 97 100.00 100.00 1.17e-45 DBJ BAG72995 "chemokine (C-C motif) ligand 11 [synthetic construct]" 100.00 97 100.00 100.00 1.17e-45 EMBL CAA99997 "CC-chemokine [Homo sapiens]" 100.00 97 98.65 100.00 2.51e-45 EMBL CAA99998 "CC-chemokine [Homo sapiens]" 51.35 61 97.37 97.37 1.88e-17 EMBL CAB07027 "eotaxin [Homo sapiens]" 100.00 97 98.65 100.00 2.51e-45 EMBL CAG33702 "CCL11 [Homo sapiens]" 100.00 97 100.00 100.00 1.17e-45 GB AAA98957 "eotaxin precursor [Homo sapiens]" 100.00 97 100.00 100.00 1.17e-45 GB AAC50369 "eotaxin precursor [Homo sapiens]" 100.00 97 100.00 100.00 1.17e-45 GB AAC51297 "eotaxin precursor [Homo sapiens]" 100.00 97 100.00 100.00 1.17e-45 GB AAH17850 "Chemokine (C-C motif) ligand 11 [Homo sapiens]" 100.00 97 100.00 100.00 1.17e-45 GB ABK41951 "chemokine (C-C motif) ligand 11 [Homo sapiens]" 100.00 97 100.00 100.00 1.17e-45 PRF 2208449A eotaxin 100.00 97 100.00 100.00 1.17e-45 REF NP_002977 "eotaxin precursor [Homo sapiens]" 100.00 97 100.00 100.00 1.17e-45 REF XP_002827294 "PREDICTED: eotaxin [Pongo abelii]" 100.00 97 97.30 98.65 5.21e-44 REF XP_003818054 "PREDICTED: eotaxin [Pan paniscus]" 100.00 97 100.00 100.00 1.17e-45 REF XP_004041989 "PREDICTED: eotaxin-like [Gorilla gorilla gorilla]" 100.00 97 98.65 98.65 1.37e-44 REF XP_004041990 "PREDICTED: eotaxin-like [Gorilla gorilla gorilla]" 100.00 97 98.65 98.65 1.37e-44 SP P51671 "RecName: Full=Eotaxin; AltName: Full=C-C motif chemokine 11; AltName: Full=Eosinophil chemotactic protein; AltName: Full=Small-" 100.00 97 100.00 100.00 1.17e-45 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 1940.029 _Mol_thiol_state 'not present' _Details . _Residue_count 16 _Mol_residue_sequence VETFGTTSXXDDVGLL loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 208 VAL 2 209 GLU 3 210 THR 4 211 PHE 5 212 GLY 6 213 THR 7 214 THR 8 215 SER 9 216 TYS 10 217 TYS 11 218 ASP 12 219 ASP 13 220 VAL 14 221 GLY 15 222 LEU 16 223 LEU 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 $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $entity_1 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET-28a 'Eotaxin-1/CCL11 grown in minimal media for >99.8% incorporation of 13C and 15N' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.2-0.4 mM 13C15N CCL11/ Eotaxin-1 in a 1:1 or binary complex with CCR3 Su1617 (residues 8-23) sulfopeptide. 20 mM sodium acetate-d6 (pH 6.5) containing 5% v/v D2O, 0.02% sodium azide as preservative and 20 uM DSS as internal standard. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 . mM 0.2 0.4 '[U-100% 13C; U-100% 15N]' $entity_2 . mM 0.2 0.4 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . '[U-100% 2H]' 'sodium acetate-d6' 20 mM . . '[U-100% 2H]' 'sodium azide' 0.02 % . . 'natural abundance' DSS 20 uM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details 'TopSpin v.3.1 (Bruker) was used to acquire and process NMR spectral data' save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.92 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' 'chemical shift assignment' 'chemical shift calculation' stop_ _Details 'SPARKY used for all peak assignments in 2D and 3D spectra' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' 'structure solution' stop_ _Details 'used to perform restrained torsion angle dynamics' save_ save_CANDID _Saveframe_category software _Name CANDID _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'CANDID module of CYANA used for initial assignment of NOEs followed by repeated manual checks' save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' 'structure solution' stop_ _Details 'TALOS used to calculate protein backbone torsion angle constraints' save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.32 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details 'X-PLOR NIH used for refinement by restrained torsion angle dynamics followed by cartesian minimization' save_ save_AQUA _Saveframe_category software _Name AQUA _Version . loop_ _Vendor _Address _Electronic_address 'Rullmann, Doreleijers and Kaptein' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details 'AQUA used for validation of structure quality' save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details 'ProcheckNMR used for validation of structure quality' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'equipped with triple-resonance cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'equipped with triple-resonance cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Binary complex samples of CCL11/Su1617 were monitored at 313K, pH 7.0, at atmospheric pressure and at low ionic strength' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 313 0.1 K pH 7.0 0.1 pH pressure 1 . atm 'ionic strength' 20 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_Chemical_Shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HNCA' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 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 1 1 GLY HA2 H 3.949 0.005 . 2 1 1 GLY HA3 H 3.949 0.005 . 3 1 1 GLY CA C 43.492 0.127 . 4 2 2 PRO HA H 4.469 0.01 . 5 2 2 PRO HB2 H 1.921 0.005 . 6 2 2 PRO HB3 H 2.278 0.006 . 7 2 2 PRO HG2 H 2.007 0.006 . 8 2 2 PRO HG3 H 2.007 0.006 . 9 2 2 PRO HD2 H 3.767 0.007 . 10 2 2 PRO HD3 H 3.767 0.007 . 11 2 2 PRO CA C 63.292 0.1 . 12 2 2 PRO CB C 32.371 0.025 . 13 2 2 PRO CG C 27.557 0.024 . 14 2 2 PRO CD C 51.101 0.022 . 15 2 2 PRO N N 134.478 0.03 . 16 3 3 ALA HA H 4.367 0.004 . 17 3 3 ALA HB H 1.4 0.012 . 18 3 3 ALA CA C 52.532 0.124 . 19 3 3 ALA CB C 19.384 0.038 . 20 3 3 ALA N N 124.06 0.046 . 21 4 4 SER HA H 4.465 0.001 . 22 4 4 SER HB2 H 3.842 0 . 23 4 4 SER HB3 H 3.842 0 . 24 4 4 SER CA C 58.115 0.021 . 25 4 4 SER CB C 63.932 0.085 . 26 4 4 SER N N 115.075 0.016 . 27 5 5 VAL HA H 4.472 0.002 . 28 5 5 VAL HB H 2.087 0.001 . 29 5 5 VAL HG1 H 0.981 0 . 30 5 5 VAL HG2 H 0.981 0 . 31 5 5 VAL CA C 59.918 0.035 . 32 5 5 VAL CB C 32.948 0.103 . 33 5 5 VAL CG1 C 21.04 0.093 . 34 5 5 VAL N N 122.575 0.022 . 35 6 6 PRO HA H 4.498 0.003 . 36 6 6 PRO CA C 63.349 0.003 . 37 6 6 PRO N N 139.629 0.04 . 38 11 11 PHE HA H 4.529 0.001 . 39 11 11 PHE HB2 H 3.227 0.004 . 40 11 11 PHE HB3 H 2.899 0.002 . 41 11 11 PHE HD1 H 7.271 0.017 . 42 11 11 PHE HD2 H 7.271 0.017 . 43 11 11 PHE HE1 H 7.338 0.009 . 44 11 11 PHE HE2 H 7.338 0.009 . 45 11 11 PHE CA C 58.651 0 . 46 11 11 PHE CB C 40.025 0.035 . 47 12 12 ASN HA H 4.839 0.011 . 48 12 12 ASN HB2 H 2.739 0.018 . 49 12 12 ASN HB3 H 2.56 0.024 . 50 12 12 ASN CA C 52.546 0.039 . 51 12 12 ASN CB C 41.659 0.062 . 52 12 12 ASN N N 114.142 0 . 53 13 13 LEU HA H 4.409 0.004 . 54 13 13 LEU HB2 H 1.772 0.004 . 55 13 13 LEU HB3 H 1.398 0.007 . 56 13 13 LEU HG H 1.516 0.006 . 57 13 13 LEU HD1 H 0.823 0.004 . 58 13 13 LEU HD2 H 0.65 0.002 . 59 13 13 LEU CA C 54.193 0.258 . 60 13 13 LEU CB C 43.034 0.153 . 61 13 13 LEU CG C 27.135 0.105 . 62 13 13 LEU CD1 C 25.595 0.121 . 63 13 13 LEU CD2 C 23.952 0.026 . 64 13 13 LEU N N 121.265 0.018 . 65 14 14 ALA H H 8.801 0.003 . 66 14 14 ALA HA H 4.354 0.01 . 67 14 14 ALA HB H 1.623 0.001 . 68 14 14 ALA CA C 53.126 0.195 . 69 14 14 ALA CB C 19.295 0.077 . 70 14 14 ALA N N 125.366 0.117 . 71 15 15 ASN HA H 5.002 0.008 . 72 15 15 ASN HB2 H 2.908 0.005 . 73 15 15 ASN HB3 H 2.908 0.005 . 74 15 15 ASN HD21 H 7.541 0 . 75 15 15 ASN HD22 H 6.901 0 . 76 15 15 ASN CA C 53.62 0.092 . 77 15 15 ASN CB C 39.984 0.052 . 78 15 15 ASN N N 120.002 0.097 . 79 15 15 ASN ND2 N 112.941 0.01 . 80 16 16 ARG H H 7.702 0.003 . 81 16 16 ARG HA H 4.242 0.007 . 82 16 16 ARG HB2 H 1.631 0.004 . 83 16 16 ARG HB3 H 1.557 0.007 . 84 16 16 ARG HG2 H 1.486 0.012 . 85 16 16 ARG HG3 H 1.376 0.005 . 86 16 16 ARG HD2 H 3.017 0.004 . 87 16 16 ARG HD3 H 2.801 0.003 . 88 16 16 ARG CA C 55.011 0.057 . 89 16 16 ARG CB C 32.211 0.073 . 90 16 16 ARG CG C 26.588 0.46 . 91 16 16 ARG CD C 43.62 0 . 92 16 16 ARG N N 120.137 0.028 . 93 17 17 LYS H H 7.395 0.002 . 94 17 17 LYS HA H 1.457 0.002 . 95 17 17 LYS HB2 H 0.811 0.003 . 96 17 17 LYS HB3 H 0.701 0.004 . 97 17 17 LYS HG2 H 0.626 0.002 . 98 17 17 LYS HG3 H 0.393 0.001 . 99 17 17 LYS HD2 H 1.337 0.002 . 100 17 17 LYS HD3 H 1.268 0.001 . 101 17 17 LYS HE2 H 2.736 0.003 . 102 17 17 LYS HE3 H 2.628 0.002 . 103 17 17 LYS CA C 55.899 0.057 . 104 17 17 LYS CB C 32.835 0.158 . 105 17 17 LYS CG C 24.147 0.085 . 106 17 17 LYS CD C 29.573 0.016 . 107 17 17 LYS CE C 41.842 0.014 . 108 17 17 LYS N N 119.879 0.171 . 109 18 18 ILE H H 5.286 0.006 . 110 18 18 ILE HA H 4.102 0.003 . 111 18 18 ILE HB H 1.294 0.001 . 112 18 18 ILE HG12 H 1.433 0.011 . 113 18 18 ILE HG13 H 0.787 0.004 . 114 18 18 ILE HG2 H 0.699 0.017 . 115 18 18 ILE HD1 H 0.709 0.01 . 116 18 18 ILE CA C 57.292 0.034 . 117 18 18 ILE CB C 40.746 0.015 . 118 18 18 ILE CG1 C 27.027 0.032 . 119 18 18 ILE CG2 C 16.842 0.066 . 120 18 18 ILE CD1 C 13.84 0.206 . 121 18 18 ILE N N 124.806 0.148 . 122 19 19 PRO HA H 4.109 0.005 . 123 19 19 PRO HB2 H 2.291 0.007 . 124 19 19 PRO HB3 H 1.627 0.004 . 125 19 19 PRO HG2 H 1.893 0.003 . 126 19 19 PRO HG3 H 1.82 0.006 . 127 19 19 PRO HD2 H 3.732 0.004 . 128 19 19 PRO HD3 H 3.24 0.006 . 129 19 19 PRO CA C 63.25 0.063 . 130 19 19 PRO CB C 32.322 0.072 . 131 19 19 PRO CG C 27.951 0.191 . 132 19 19 PRO CD C 51.371 0.105 . 133 19 19 PRO N N 139.109 0.038 . 134 20 20 LEU H H 8.015 0.001 . 135 20 20 LEU HA H 3.646 0.003 . 136 20 20 LEU HB2 H 1.353 0.006 . 137 20 20 LEU HB3 H 0.862 0.003 . 138 20 20 LEU HG H 1.462 0.003 . 139 20 20 LEU HD1 H 0.541 0.006 . 140 20 20 LEU HD2 H 0.48 0.009 . 141 20 20 LEU CA C 58.242 0.057 . 142 20 20 LEU CB C 41.696 0.104 . 143 20 20 LEU CG C 26.69 0 . 144 20 20 LEU CD1 C 24.168 0.208 . 145 20 20 LEU CD2 C 23.747 0.237 . 146 20 20 LEU N N 124.304 0.065 . 147 21 21 GLN H H 8.594 0.001 . 148 21 21 GLN HA H 4.179 0.005 . 149 21 21 GLN HB2 H 2.114 0.002 . 150 21 21 GLN HB3 H 2.045 0.005 . 151 21 21 GLN HG2 H 2.404 0.002 . 152 21 21 GLN HG3 H 2.404 0.002 . 153 21 21 GLN HE21 H 7.341 0 . 154 21 21 GLN HE22 H 6.798 0.037 . 155 21 21 GLN CA C 58.062 0.02 . 156 21 21 GLN CB C 27.706 0.023 . 157 21 21 GLN CG C 34.002 0.048 . 158 21 21 GLN N N 113.324 0.085 . 159 21 21 GLN NE2 N 110.978 0.326 . 160 22 22 ARG H H 7.843 0.002 . 161 22 22 ARG HA H 4.34 0.006 . 162 22 22 ARG HB2 H 2.192 0.009 . 163 22 22 ARG HB3 H 1.715 0.004 . 164 22 22 ARG HG2 H 1.589 0.003 . 165 22 22 ARG HG3 H 1.589 0.003 . 166 22 22 ARG HD2 H 3.154 0.005 . 167 22 22 ARG HD3 H 3.025 0.004 . 168 22 22 ARG CA C 55.518 0.105 . 169 22 22 ARG CB C 30.378 0.043 . 170 22 22 ARG CG C 27.323 0.069 . 171 22 22 ARG CD C 42.987 0.103 . 172 22 22 ARG N N 115.277 0.048 . 173 23 23 LEU H H 7.645 0.002 . 174 23 23 LEU HA H 4.353 0.004 . 175 23 23 LEU HB2 H 2.237 0.004 . 176 23 23 LEU HB3 H 1.346 0.003 . 177 23 23 LEU HG H 1.71 0.005 . 178 23 23 LEU HD1 H 0.628 0.002 . 179 23 23 LEU HD2 H 0.516 0.002 . 180 23 23 LEU CA C 55.567 0.073 . 181 23 23 LEU CB C 44.537 0.039 . 182 23 23 LEU CG C 25.707 0.006 . 183 23 23 LEU CD1 C 23.65 0 . 184 23 23 LEU CD2 C 25.817 0.004 . 185 23 23 LEU N N 119.2 0.016 . 186 24 24 GLU H H 9.173 0.006 . 187 24 24 GLU HA H 4.657 0.004 . 188 24 24 GLU HB2 H 1.898 0.006 . 189 24 24 GLU HB3 H 1.668 0.002 . 190 24 24 GLU HG2 H 2.149 0.002 . 191 24 24 GLU HG3 H 2.149 0.002 . 192 24 24 GLU CA C 57.712 0.151 . 193 24 24 GLU CB C 33.147 0.08 . 194 24 24 GLU CG C 36.47 0 . 195 24 24 GLU N N 120.73 0.075 . 196 25 25 SER H H 8.156 0.004 . 197 25 25 SER HA H 4.773 0.003 . 198 25 25 SER HB2 H 3.966 0.001 . 199 25 25 SER HB3 H 4.071 0.002 . 200 25 25 SER CA C 58.339 0.044 . 201 25 25 SER CB C 64.465 0.066 . 202 25 25 SER N N 109.289 0.067 . 203 26 26 TYR H H 8.574 0.003 . 204 26 26 TYR HA H 5.746 0.002 . 205 26 26 TYR HB2 H 2.319 0.002 . 206 26 26 TYR HB3 H 2.841 0.001 . 207 26 26 TYR HD1 H 6.731 0.011 . 208 26 26 TYR HD2 H 6.731 0.011 . 209 26 26 TYR HE1 H 6.819 0 . 210 26 26 TYR HE2 H 6.819 0 . 211 26 26 TYR CA C 56.771 0.082 . 212 26 26 TYR CB C 42.593 0.117 . 213 26 26 TYR N N 115.677 0.056 . 214 27 27 ARG H H 8.666 0.002 . 215 27 27 ARG HA H 4.521 0.011 . 216 27 27 ARG HB2 H 1.732 0.005 . 217 27 27 ARG HB3 H 1.732 0.005 . 218 27 27 ARG HG2 H 1.645 0.004 . 219 27 27 ARG HG3 H 1.422 0.006 . 220 27 27 ARG HD2 H 3.111 0.003 . 221 27 27 ARG HD3 H 3.111 0.003 . 222 27 27 ARG CA C 54.427 0.087 . 223 27 27 ARG CB C 33.458 0.051 . 224 27 27 ARG CG C 26.54 0 . 225 27 27 ARG CD C 43.77 0 . 226 27 27 ARG N N 117.676 0.053 . 227 28 28 ARG H H 8.845 0.003 . 228 28 28 ARG HA H 4.718 0.006 . 229 28 28 ARG HB2 H 1.828 0.005 . 230 28 28 ARG HB3 H 1.708 0.003 . 231 28 28 ARG HG2 H 1.79 0.006 . 232 28 28 ARG HG3 H 1.543 0.002 . 233 28 28 ARG HD2 H 3.207 0.004 . 234 28 28 ARG HD3 H 3.207 0.004 . 235 28 28 ARG CA C 56.041 0.1 . 236 28 28 ARG CB C 31.867 0.034 . 237 28 28 ARG CG C 28.67 0 . 238 28 28 ARG CD C 43.65 0 . 239 28 28 ARG N N 121.136 0.092 . 240 29 29 ILE H H 8.345 0.003 . 241 29 29 ILE HA H 4.351 0.003 . 242 29 29 ILE HB H 1.936 0.003 . 243 29 29 ILE HG12 H 1.424 0.002 . 244 29 29 ILE HG13 H 1.212 0.005 . 245 29 29 ILE HG2 H 1.024 0.005 . 246 29 29 ILE HD1 H 0.859 0.001 . 247 29 29 ILE CA C 60.628 0.035 . 248 29 29 ILE CB C 38.377 0.085 . 249 29 29 ILE CG1 C 27.401 0.007 . 250 29 29 ILE CG2 C 18.306 0.002 . 251 29 29 ILE CD1 C 13.096 0.013 . 252 29 29 ILE N N 122.817 0.111 . 253 30 30 THR HA H 4.471 0.005 . 254 30 30 THR HB H 4.345 0.004 . 255 30 30 THR HG2 H 1.118 0.003 . 256 30 30 THR CA C 61.32 0.231 . 257 30 30 THR CB C 70.259 0.166 . 258 30 30 THR CG2 C 21.551 0.11 . 259 30 30 THR N N 117.029 0.024 . 260 31 31 SER HA H 4.481 0.007 . 261 31 31 SER CA C 58.398 0.086 . 262 31 31 SER CB C 63.974 0 . 263 31 31 SER N N 116.826 0.01 . 264 32 32 GLY HA2 H 3.98 0.003 . 265 32 32 GLY HA3 H 3.98 0.003 . 266 32 32 GLY CA C 45.477 0.042 . 267 32 32 GLY N N 110.589 0.033 . 268 33 33 LYS N N 119.924 0.021 . 269 34 34 CYS H H 7.494 0 . 270 34 34 CYS HA H 5.158 0.003 . 271 34 34 CYS HB2 H 3.427 0.005 . 272 34 34 CYS HB3 H 2.628 0.005 . 273 34 34 CYS CA C 51.057 0.107 . 274 34 34 CYS CB C 37.22 0.124 . 275 34 34 CYS N N 116.935 0.015 . 276 35 35 PRO HA H 4.36 0.004 . 277 35 35 PRO HB2 H 2.361 0.004 . 278 35 35 PRO HB3 H 2.361 0.004 . 279 35 35 PRO HG2 H 2.074 0.042 . 280 35 35 PRO HG3 H 2.008 0.01 . 281 35 35 PRO HD2 H 3.566 0.003 . 282 35 35 PRO HD3 H 3.566 0.003 . 283 35 35 PRO CA C 64.795 0.08 . 284 35 35 PRO CB C 31.994 0.009 . 285 35 35 PRO CG C 27.147 0 . 286 35 35 PRO CD C 50.35 0 . 287 35 35 PRO N N 134.735 0.002 . 288 36 36 GLN H H 7.123 0.003 . 289 36 36 GLN HA H 4.574 0.004 . 290 36 36 GLN HB2 H 2.039 0.006 . 291 36 36 GLN HB3 H 1.913 0.001 . 292 36 36 GLN HG2 H 2.155 0.001 . 293 36 36 GLN HG3 H 2.155 0.001 . 294 36 36 GLN HE21 H 7.254 0 . 295 36 36 GLN HE22 H 6.61 0.01 . 296 36 36 GLN CA C 54.242 0.043 . 297 36 36 GLN CB C 30.94 0.121 . 298 36 36 GLN CG C 33.12 0.054 . 299 36 36 GLN N N 112.417 0.088 . 300 36 36 GLN NE2 N 110.238 0.027 . 301 37 37 LYS HA H 4.25 0.007 . 302 37 37 LYS HB2 H 1.807 0.008 . 303 37 37 LYS HB3 H 1.807 0.008 . 304 37 37 LYS HG2 H 1.421 0.001 . 305 37 37 LYS HG3 H 1.417 0 . 306 37 37 LYS HD2 H 1.653 0 . 307 37 37 LYS HD3 H 1.653 0 . 308 37 37 LYS HE2 H 2.966 0.004 . 309 37 37 LYS HE3 H 2.966 0.004 . 310 37 37 LYS CA C 56.388 0.077 . 311 37 37 LYS CB C 31.857 0.077 . 312 37 37 LYS CG C 25.52 0 . 313 37 37 LYS CD C 29.22 0 . 314 37 37 LYS CE C 42.38 0 . 315 37 37 LYS N N 124.167 0.02 . 316 38 38 ALA H H 7.707 0.001 . 317 38 38 ALA HA H 4.729 0.002 . 318 38 38 ALA HB H 1.343 0.003 . 319 38 38 ALA CA C 51.5 0.084 . 320 38 38 ALA CB C 23.16 0.087 . 321 38 38 ALA N N 121.687 0.077 . 322 39 39 VAL H H 8.402 0.003 . 323 39 39 VAL HA H 4.49 0.008 . 324 39 39 VAL HB H 1.409 0.002 . 325 39 39 VAL HG1 H 0.512 0.003 . 326 39 39 VAL HG2 H 0.235 0.002 . 327 39 39 VAL CA C 61.027 0.106 . 328 39 39 VAL CB C 35.01 0.146 . 329 39 39 VAL CG2 C 21.446 0.09 . 330 39 39 VAL N N 118.743 0.038 . 331 40 40 ILE H H 8.778 0.001 . 332 40 40 ILE HA H 4.821 0.005 . 333 40 40 ILE HB H 1.556 0.003 . 334 40 40 ILE HG12 H 1.448 0.008 . 335 40 40 ILE HG13 H 0.935 0.004 . 336 40 40 ILE HG2 H 0.754 0.007 . 337 40 40 ILE HD1 H 0.714 0.006 . 338 40 40 ILE CA C 59.913 0.02 . 339 40 40 ILE CB C 40.08 0.05 . 340 40 40 ILE CG1 C 28.026 0.045 . 341 40 40 ILE CG2 C 18.302 0.01 . 342 40 40 ILE CD1 C 14.115 0.032 . 343 40 40 ILE N N 123.186 0.059 . 344 41 41 PHE H H 9.441 0.003 . 345 41 41 PHE HA H 5.229 0.005 . 346 41 41 PHE HB2 H 3.022 0.003 . 347 41 41 PHE HB3 H 2.88 0.003 . 348 41 41 PHE HD1 H 7.215 0.017 . 349 41 41 PHE HD2 H 7.215 0.017 . 350 41 41 PHE HE1 H 6.779 0.008 . 351 41 41 PHE HE2 H 6.779 0.008 . 352 41 41 PHE CA C 58.06 0.074 . 353 41 41 PHE CB C 41.769 0.109 . 354 41 41 PHE N N 126.82 0.044 . 355 42 42 LYS H H 8.881 0.003 . 356 42 42 LYS HA H 5.492 0.002 . 357 42 42 LYS HB2 H 1.716 0.003 . 358 42 42 LYS HB3 H 1.95 0.001 . 359 42 42 LYS HG2 H 1.542 0.003 . 360 42 42 LYS HG3 H 1.447 0.001 . 361 42 42 LYS HD2 H 1.613 0.005 . 362 42 42 LYS HD3 H 1.613 0.005 . 363 42 42 LYS HE2 H 2.917 0.002 . 364 42 42 LYS HE3 H 2.917 0.002 . 365 42 42 LYS CA C 54.754 0.043 . 366 42 42 LYS CB C 33.722 0.063 . 367 42 42 LYS CG C 24.35 0 . 368 42 42 LYS CD C 28.87 0 . 369 42 42 LYS CE C 41.82 0 . 370 42 42 LYS N N 123.088 0.035 . 371 43 43 THR H H 9.149 0.002 . 372 43 43 THR HA H 5.326 0.003 . 373 43 43 THR HB H 4.934 0.003 . 374 43 43 THR HG2 H 1.28 0.009 . 375 43 43 THR CA C 60.39 0.05 . 376 43 43 THR CB C 72.412 0.145 . 377 43 43 THR CG2 C 21.62 0.117 . 378 43 43 THR N N 116.776 0.054 . 379 44 44 LYS H H 8.729 0.001 . 380 44 44 LYS HA H 5.229 0 . 381 44 44 LYS HB2 H 2.038 0 . 382 44 44 LYS HB3 H 1.714 0 . 383 44 44 LYS HE2 H 3.024 0.001 . 384 44 44 LYS HE3 H 2.87 0.001 . 385 44 44 LYS CA C 58.519 0.002 . 386 44 44 LYS CB C 32.745 0 . 387 44 44 LYS CE C 41.603 0 . 388 44 44 LYS N N 119.85 0.038 . 389 45 45 LEU H H 7.741 0 . 390 45 45 LEU HA H 4.511 0.003 . 391 45 45 LEU HB2 H 1.82 0.002 . 392 45 45 LEU HB3 H 1.629 0.006 . 393 45 45 LEU HG H 1.621 0.006 . 394 45 45 LEU HD1 H 0.942 0.004 . 395 45 45 LEU HD2 H 0.871 0.003 . 396 45 45 LEU CA C 54.645 0.064 . 397 45 45 LEU CB C 40.727 0.032 . 398 45 45 LEU CG C 27.75 0.014 . 399 45 45 LEU CD1 C 25.063 0.154 . 400 45 45 LEU CD2 C 23.266 0 . 401 45 45 LEU N N 117.279 0 . 402 46 46 ALA H H 8.064 0.006 . 403 46 46 ALA HA H 3.896 0.003 . 404 46 46 ALA HB H 1.474 0.003 . 405 46 46 ALA CA C 53.25 0.073 . 406 46 46 ALA CB C 16.362 0.118 . 407 46 46 ALA N N 118.639 0.128 . 408 47 47 LYS H H 7.228 0.005 . 409 47 47 LYS HA H 4.556 0.004 . 410 47 47 LYS HB2 H 1.727 0.005 . 411 47 47 LYS HB3 H 1.727 0.005 . 412 47 47 LYS HG2 H 1.321 0.002 . 413 47 47 LYS HG3 H 1.321 0.002 . 414 47 47 LYS HD2 H 1.63 0.015 . 415 47 47 LYS HD3 H 1.63 0.015 . 416 47 47 LYS HE2 H 2.95 0.009 . 417 47 47 LYS HE3 H 2.95 0.009 . 418 47 47 LYS CA C 55.063 0.027 . 419 47 47 LYS CB C 33.836 0.06 . 420 47 47 LYS CG C 24.93 0 . 421 47 47 LYS CD C 28.799 0.155 . 422 47 47 LYS CE C 42.37 0 . 423 47 47 LYS N N 117.5 0.12 . 424 48 48 ASP H H 8.257 0.001 . 425 48 48 ASP HA H 5.685 0.002 . 426 48 48 ASP HB2 H 2.361 0.001 . 427 48 48 ASP HB3 H 2.59 0.003 . 428 48 48 ASP CA C 53.547 0.139 . 429 48 48 ASP CB C 42.58 0.15 . 430 48 48 ASP N N 122.773 0.059 . 431 49 49 ILE H H 9.37 0.002 . 432 49 49 ILE HA H 4.543 0.018 . 433 49 49 ILE HB H 1.879 0.009 . 434 49 49 ILE HG12 H 1.411 0.01 . 435 49 49 ILE HG13 H 1.193 0.009 . 436 49 49 ILE HG2 H 1.041 0.004 . 437 49 49 ILE HD1 H 0.672 0.004 . 438 49 49 ILE CA C 59.999 0.044 . 439 49 49 ILE CB C 41.624 0.109 . 440 49 49 ILE CG1 C 27.38 0 . 441 49 49 ILE CG2 C 17.604 0.182 . 442 49 49 ILE CD1 C 12.98 0.089 . 443 49 49 ILE N N 122.97 0.116 . 444 50 50 CYS H H 8.837 0.002 . 445 50 50 CYS HA H 5.263 0.006 . 446 50 50 CYS HB2 H 3.729 0.007 . 447 50 50 CYS HB3 H 2.874 0.003 . 448 50 50 CYS CA C 57.733 0.125 . 449 50 50 CYS CB C 46.567 0.12 . 450 50 50 CYS N N 126.779 0.035 . 451 51 51 ALA H H 9.632 0.005 . 452 51 51 ALA HA H 4.86 0.004 . 453 51 51 ALA HB H 1.363 0.002 . 454 51 51 ALA CA C 51.597 0.083 . 455 51 51 ALA CB C 24.402 0.147 . 456 51 51 ALA N N 125.049 0.075 . 457 52 52 ASP H H 8.591 0.001 . 458 52 52 ASP HA H 4.765 0.004 . 459 52 52 ASP HB2 H 2.941 0.004 . 460 52 52 ASP HB3 H 2.53 0.004 . 461 52 52 ASP CA C 51.173 0.16 . 462 52 52 ASP CB C 43.341 0.029 . 463 52 52 ASP N N 120.582 0.026 . 464 53 53 PRO HA H 4.051 0.002 . 465 53 53 PRO HB2 H 1.938 0.008 . 466 53 53 PRO HB3 H 1.938 0.008 . 467 53 53 PRO HG2 H 1.827 0.003 . 468 53 53 PRO HG3 H 1.779 0.024 . 469 53 53 PRO HD2 H 4.063 0.047 . 470 53 53 PRO HD3 H 4.063 0.047 . 471 53 53 PRO CA C 63.863 0.086 . 472 53 53 PRO CB C 31.872 0.06 . 473 53 53 PRO CG C 26.68 0 . 474 53 53 PRO CD C 51.047 0.009 . 475 53 53 PRO N N 134.852 0.067 . 476 54 54 LYS H H 8.291 0.005 . 477 54 54 LYS HA H 4.003 0.003 . 478 54 54 LYS HB2 H 1.789 0.01 . 479 54 54 LYS HB3 H 1.789 0.01 . 480 54 54 LYS HG2 H 1.407 0.002 . 481 54 54 LYS HG3 H 1.407 0.002 . 482 54 54 LYS HD2 H 1.696 0.003 . 483 54 54 LYS HD3 H 1.696 0.003 . 484 54 54 LYS HE2 H 3.005 0.002 . 485 54 54 LYS HE3 H 3.005 0.002 . 486 54 54 LYS CA C 57.619 0.044 . 487 54 54 LYS CB C 32.148 0.104 . 488 54 54 LYS CG C 25.27 0 . 489 54 54 LYS CD C 29.02 0 . 490 54 54 LYS CE C 41.86 0 . 491 54 54 LYS N N 117.362 0.141 . 492 55 55 LYS H H 7.537 0.002 . 493 55 55 LYS HA H 4.293 0.003 . 494 55 55 LYS HB2 H 1.581 0.003 . 495 55 55 LYS HB3 H 1.825 0.006 . 496 55 55 LYS HG2 H 1.653 0.005 . 497 55 55 LYS HG3 H 1.469 0.004 . 498 55 55 LYS HD2 H 1.836 0 . 499 55 55 LYS HD3 H 1.836 0 . 500 55 55 LYS HE2 H 3.219 0.004 . 501 55 55 LYS HE3 H 3.141 0.031 . 502 55 55 LYS CA C 54.859 0.081 . 503 55 55 LYS CB C 32.872 0.037 . 504 55 55 LYS CG C 26.081 0.012 . 505 55 55 LYS CD C 28.607 0 . 506 55 55 LYS CE C 42.347 0 . 507 55 55 LYS N N 118.404 0.02 . 508 56 56 LYS HA H 3.847 0.003 . 509 56 56 LYS HB2 H 1.992 0.001 . 510 56 56 LYS HB3 H 1.992 0.001 . 511 56 56 LYS HG2 H 1.476 0.003 . 512 56 56 LYS HG3 H 1.476 0.003 . 513 56 56 LYS HD2 H 1.784 0.007 . 514 56 56 LYS HD3 H 1.649 0.004 . 515 56 56 LYS HE2 H 3.065 0.002 . 516 56 56 LYS HE3 H 3.065 0.002 . 517 56 56 LYS CA C 59.874 0.098 . 518 56 56 LYS CB C 32.041 0.112 . 519 56 56 LYS CG C 25.11 0 . 520 56 56 LYS CD C 28.99 0 . 521 56 56 LYS CE C 42.79 0 . 522 56 56 LYS N N 126.391 0.064 . 523 57 57 TRP H H 8.503 0.001 . 524 57 57 TRP HA H 4.551 0.002 . 525 57 57 TRP HB2 H 3.467 0.001 . 526 57 57 TRP HB3 H 3.239 0.008 . 527 57 57 TRP HD1 H 7.608 0.008 . 528 57 57 TRP HE1 H 10.212 0 . 529 57 57 TRP HE3 H 7.287 0.001 . 530 57 57 TRP HZ3 H 7.104 0.005 . 531 57 57 TRP CA C 59.657 0.077 . 532 57 57 TRP CB C 26.948 0.101 . 533 57 57 TRP N N 114.734 0.1 . 534 57 57 TRP NE1 N 129.702 0 . 535 58 58 VAL H H 6.237 0.001 . 536 58 58 VAL HA H 2.928 0.003 . 537 58 58 VAL HB H 1.969 0.002 . 538 58 58 VAL HG1 H 0.504 0.003 . 539 58 58 VAL HG2 H -0.586 0.002 . 540 58 58 VAL CA C 66.137 0.04 . 541 58 58 VAL CB C 31.103 0.101 . 542 58 58 VAL CG1 C 21.29 0.057 . 543 58 58 VAL CG2 C 21.535 0.173 . 544 58 58 VAL N N 126.381 0.041 . 545 59 59 GLN H H 7.454 0.012 . 546 59 59 GLN HA H 3.928 0.002 . 547 59 59 GLN HB2 H 2.122 0.002 . 548 59 59 GLN HB3 H 2.122 0.002 . 549 59 59 GLN HG2 H 2.423 0.007 . 550 59 59 GLN HG3 H 2.318 0.003 . 551 59 59 GLN HE21 H 7.403 0.001 . 552 59 59 GLN HE22 H 6.597 0 . 553 59 59 GLN CA C 59.258 0.085 . 554 59 59 GLN CB C 27.752 0.054 . 555 59 59 GLN CG C 33.439 0.076 . 556 59 59 GLN N N 120.418 0.136 . 557 59 59 GLN NE2 N 110.669 0.161 . 558 60 60 ASP H H 8.953 0.005 . 559 60 60 ASP HA H 4.374 0.003 . 560 60 60 ASP HB3 H 2.682 0.006 . 561 60 60 ASP CA C 57.69 0.223 . 562 60 60 ASP CB C 40.054 0.102 . 563 60 60 ASP N N 120.017 0.031 . 564 61 61 SER H H 7.954 0.006 . 565 61 61 SER HA H 4.218 0.006 . 566 61 61 SER HB2 H 3.48 0.001 . 567 61 61 SER HB3 H 3.48 0.001 . 568 61 61 SER CA C 63.3 0.123 . 569 61 61 SER CB C 63.777 0.162 . 570 61 61 SER N N 118.424 0.021 . 571 62 62 MET H H 8.11 0.004 . 572 62 62 MET HA H 3.625 0.003 . 573 62 62 MET HB2 H 2.015 0.004 . 574 62 62 MET HB3 H 1.672 0.006 . 575 62 62 MET HG2 H 2.245 0.002 . 576 62 62 MET HG3 H 0.514 0.003 . 577 62 62 MET HE H 1.788 0 . 578 62 62 MET CA C 60.422 0.021 . 579 62 62 MET CB C 34.113 0.062 . 580 62 62 MET CG C 30.652 0.028 . 581 62 62 MET CE C 16.234 0.113 . 582 62 62 MET N N 120.993 0.019 . 583 63 63 LYS H H 7.6 0.001 . 584 63 63 LYS HA H 4.083 0.001 . 585 63 63 LYS HB2 H 1.936 0.002 . 586 63 63 LYS HB3 H 1.936 0.002 . 587 63 63 LYS HG2 H 1.612 0.003 . 588 63 63 LYS HG3 H 1.476 0.003 . 589 63 63 LYS HD2 H 1.74 0.002 . 590 63 63 LYS HD3 H 1.74 0.002 . 591 63 63 LYS HE2 H 2.985 0.011 . 592 63 63 LYS HE3 H 2.985 0.011 . 593 63 63 LYS CA C 59.723 0.062 . 594 63 63 LYS CB C 32.271 0.03 . 595 63 63 LYS CG C 25.152 0.004 . 596 63 63 LYS CD C 29.43 0 . 597 63 63 LYS CE C 42.38 0 . 598 63 63 LYS N N 117.208 0.042 . 599 64 64 TYR H H 7.782 0.001 . 600 64 64 TYR HA H 4.262 0.002 . 601 64 64 TYR HB2 H 3.218 0.002 . 602 64 64 TYR HB3 H 3.218 0.002 . 603 64 64 TYR HD1 H 7.096 0.01 . 604 64 64 TYR HD2 H 7.096 0.01 . 605 64 64 TYR HE1 H 6.835 0.004 . 606 64 64 TYR HE2 H 6.835 0.004 . 607 64 64 TYR CA C 61.209 0.137 . 608 64 64 TYR CB C 38.64 0.032 . 609 64 64 TYR N N 118.896 0.034 . 610 65 65 LEU H H 8.103 0.001 . 611 65 65 LEU HA H 3.989 0.003 . 612 65 65 LEU HB2 H 2.276 0.005 . 613 65 65 LEU HB3 H 1.743 0.005 . 614 65 65 LEU HG H 2.215 0.004 . 615 65 65 LEU HD1 H 1.163 0.003 . 616 65 65 LEU HD2 H 0.889 0.006 . 617 65 65 LEU CA C 57.597 0.052 . 618 65 65 LEU CB C 41.858 0.045 . 619 65 65 LEU CG C 27.22 0 . 620 65 65 LEU CD1 C 27.213 0.036 . 621 65 65 LEU CD2 C 21.969 0 . 622 65 65 LEU N N 119.92 0.016 . 623 66 66 ASP H H 8.736 0 . 624 66 66 ASP HA H 4.545 0.001 . 625 66 66 ASP HB3 H 2.748 0.001 . 626 66 66 ASP CA C 56.877 0.058 . 627 66 66 ASP CB C 40.435 0.032 . 628 66 66 ASP N N 120.801 0.043 . 629 67 67 GLN H H 7.563 0.004 . 630 67 67 GLN HA H 4.236 0.002 . 631 67 67 GLN HB2 H 2.126 0.003 . 632 67 67 GLN HB3 H 2.126 0.003 . 633 67 67 GLN HG2 H 2.58 0.003 . 634 67 67 GLN HG3 H 2.399 0.003 . 635 67 67 GLN HE22 H 6.799 0.036 . 636 67 67 GLN CA C 56.822 0.071 . 637 67 67 GLN CB C 28.988 0.032 . 638 67 67 GLN CG C 34.331 0.053 . 639 67 67 GLN N N 116.93 0.05 . 640 67 67 GLN NE2 N 111.179 0.47 . 641 68 68 LYS H H 7.541 0.003 . 642 68 68 LYS HA H 4.209 0.005 . 643 68 68 LYS HB2 H 1.804 0.002 . 644 68 68 LYS HB3 H 1.703 0.003 . 645 68 68 LYS HG2 H 1.359 0.002 . 646 68 68 LYS HG3 H 1.359 0.002 . 647 68 68 LYS HD2 H 1.603 0.002 . 648 68 68 LYS HD3 H 1.603 0.002 . 649 68 68 LYS HE2 H 2.93 0.007 . 650 68 68 LYS HE3 H 2.93 0.007 . 651 68 68 LYS CA C 56.616 0.012 . 652 68 68 LYS CB C 32.776 0.064 . 653 68 68 LYS CG C 24.46 0 . 654 68 68 LYS CD C 29.07 0 . 655 68 68 LYS CE C 42.171 0 . 656 68 68 LYS N N 119.459 0.049 . 657 69 69 SER H H 7.924 0.001 . 658 69 69 SER HA H 4.764 0.003 . 659 69 69 SER HB2 H 3.868 0.013 . 660 69 69 SER HB3 H 3.868 0.013 . 661 69 69 SER CA C 56.466 0.087 . 662 69 69 SER CB C 63.625 0.034 . 663 69 69 SER N N 116.863 0.093 . 664 70 70 PRO HA H 4.537 0.004 . 665 70 70 PRO HB2 H 2.294 0.004 . 666 70 70 PRO HB3 H 1.937 0.005 . 667 70 70 PRO HG2 H 2.03 0.008 . 668 70 70 PRO HG3 H 2.03 0.008 . 669 70 70 PRO HD2 H 3.776 0.013 . 670 70 70 PRO HD3 H 3.727 0.006 . 671 70 70 PRO CA C 63.416 0.06 . 672 70 70 PRO CB C 32.16 0.047 . 673 70 70 PRO CG C 27.39 0 . 674 70 70 PRO CD C 50.92 0 . 675 70 70 PRO N N 138.38 0.103 . 676 71 71 THR H H 8.129 0.002 . 677 71 71 THR HA H 4.571 0.003 . 678 71 71 THR HB H 4.128 0.002 . 679 71 71 THR HG2 H 1.25 0.009 . 680 71 71 THR CA C 59.876 0.09 . 681 71 71 THR CB C 69.925 0.064 . 682 71 71 THR CG2 C 21.635 0.121 . 683 71 71 THR N N 116.753 0.036 . 684 72 72 PRO HA H 4.416 0.002 . 685 72 72 PRO HB2 H 2.281 0.005 . 686 72 72 PRO HB3 H 1.876 0.008 . 687 72 72 PRO HG2 H 2.028 0 . 688 72 72 PRO HG3 H 1.968 0 . 689 72 72 PRO HD2 H 3.854 0.002 . 690 72 72 PRO HD3 H 3.696 0.002 . 691 72 72 PRO CA C 63.357 0.075 . 692 72 72 PRO CB C 32.218 0.044 . 693 72 72 PRO CG C 27.5 0 . 694 72 72 PRO CD C 51.39 0 . 695 72 72 PRO N N 139.756 0.045 . 696 73 73 LYS H H 8.235 0.002 . 697 73 73 LYS HA H 4.61 0.002 . 698 73 73 LYS HB2 H 1.866 0.009 . 699 73 73 LYS HB3 H 1.866 0.009 . 700 73 73 LYS HG2 H 1.507 0 . 701 73 73 LYS HG3 H 1.507 0 . 702 73 73 LYS HD2 H 1.709 0.001 . 703 73 73 LYS HD3 H 1.709 0.001 . 704 73 73 LYS HE2 H 3.014 0.012 . 705 73 73 LYS HE3 H 3.014 0.012 . 706 73 73 LYS CA C 54.059 0.021 . 707 73 73 LYS CB C 32.471 0.128 . 708 73 73 LYS CG C 26.433 0 . 709 73 73 LYS CD C 29.15 0.004 . 710 73 73 LYS CE C 42.18 0.029 . 711 73 73 LYS N N 123.346 0.042 . 712 74 74 PRO N N 142.905 0.004 . stop_ save_ save_Chemical_Shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HNCA' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 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 1 208 1 VAL HA H 3.77 0.016 . 2 208 1 VAL HB H 2.185 0.001 . 3 208 1 VAL HG1 H 0.99 0.005 . 4 208 1 VAL HG2 H 0.99 0.005 . 5 209 2 GLU HA H 4.409 0.002 . 6 209 2 GLU HB2 H 1.932 0.004 . 7 209 2 GLU HB3 H 1.82 0 . 8 209 2 GLU HG2 H 2.194 0.007 . 9 209 2 GLU HG3 H 2.194 0.007 . 10 210 3 THR HA H 4.276 0.004 . 11 210 3 THR HB H 4.086 0.025 . 12 210 3 THR HG2 H 1.092 0.006 . 13 211 4 PHE HA H 4.636 0.018 . 14 211 4 PHE HB2 H 3.169 0.002 . 15 211 4 PHE HB3 H 3.009 0.007 . 16 211 4 PHE HD1 H 7.226 0.009 . 17 211 4 PHE HD2 H 7.226 0.009 . 18 211 4 PHE HE1 H 7.31 0 . 19 211 4 PHE HE2 H 7.31 0 . 20 211 4 PHE HZ H 7.268 0 . 21 212 5 GLY HA2 H 3.956 0.003 . 22 212 5 GLY HA3 H 3.956 0.003 . 23 213 6 THR HA H 4.402 0 . 24 213 6 THR HB H 4.241 0.005 . 25 213 6 THR HG2 H 1.177 0.005 . 26 214 7 THR H H 8.116 0 . 27 214 7 THR HA H 4.345 0.006 . 28 214 7 THR HB H 4.148 0.007 . 29 214 7 THR HG2 H 1.12 0.014 . 30 215 8 SER HA H 4.428 0 . 31 215 8 SER HB2 H 3.724 0.007 . 32 215 8 SER HB3 H 3.724 0.007 . 33 216 9 TYS H H 8.037 0.006 . 34 216 9 TYS HA H 4.426 0.006 . 35 216 9 TYS HB2 H 2.86 0.012 . 36 216 9 TYS HB3 H 2.712 0.009 . 37 216 9 TYS HD1 H 7.026 0.007 . 38 216 9 TYS HD2 H 7.026 0.007 . 39 216 9 TYS HE1 H 7.12 0.008 . 40 216 9 TYS HE2 H 7.12 0.008 . 41 217 10 TYS H H 7.747 0.001 . 42 217 10 TYS HA H 4.498 0.06 . 43 217 10 TYS HB2 H 3.223 0.015 . 44 217 10 TYS HB3 H 2.874 0.026 . 45 217 10 TYS HD1 H 7.198 0.008 . 46 217 10 TYS HD2 H 7.198 0.008 . 47 217 10 TYS HE1 H 7.198 0.008 . 48 217 10 TYS HE2 H 7.198 0.008 . 49 218 11 ASP HA H 4.588 0.001 . 50 218 11 ASP HB2 H 2.674 0.009 . 51 218 11 ASP HB3 H 2.624 0.013 . 52 219 12 ASP HA H 4.603 0.01 . 53 219 12 ASP HB2 H 2.683 0.007 . 54 219 12 ASP HB3 H 2.628 0.012 . 55 220 13 VAL H H 7.942 0.006 . 56 220 13 VAL HA H 4.108 0.007 . 57 220 13 VAL HB H 2.15 0.007 . 58 220 13 VAL HG1 H 0.911 0.01 . 59 220 13 VAL HG2 H 0.911 0.01 . 60 221 14 GLY H H 8.363 0.001 . 61 221 14 GLY HA2 H 3.933 0.012 . 62 221 14 GLY HA3 H 3.901 0.006 . 63 222 15 LEU H H 7.877 0.008 . 64 222 15 LEU HA H 4.366 0.006 . 65 222 15 LEU HB2 H 1.597 0.008 . 66 222 15 LEU HB3 H 1.597 0.008 . 67 222 15 LEU HD1 H 0.799 0.005 . 68 222 15 LEU HD2 H 0.799 0.005 . 69 223 16 LEU H H 7.655 0.007 . 70 223 16 LEU HA H 4.188 0.008 . 71 223 16 LEU HB2 H 1.584 0.008 . 72 223 16 LEU HB3 H 1.584 0.008 . 73 223 16 LEU HG H 1.555 0 . 74 223 16 LEU HD1 H 0.853 0.01 . 75 223 16 LEU HD2 H 0.853 0.01 . stop_ save_