data_19643 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution State Structure of the PSD-95 PDZ1 - 5-HT2c Complex ; _BMRB_accession_number 19643 _BMRB_flat_file_name bmr19643.str _Entry_type original _Submission_date 2013-11-29 _Accession_date 2013-11-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The structure of the PSD-95 PDZ1 domain bound to a nine residue peptide of the 5-hydroxytryptamine receptor variant 2c C-terminus (VVSERISSV)' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dorr Liam A. . 2 Phelan Marie M. . 3 Lian Lu-Yun . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 531 "13C chemical shifts" 296 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-04 original author . stop_ _Original_release_date 2014-02-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Interactions of the 5-Hydroxytryptamine Receptor 2a and 2c Variants with the PSD-MAGUK proteins, PSD-95 and SAP997' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dorr Liam A. . 2 Phelan Marie M. . 3 Lian Lu-Yun . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name '5-Hydroxytryptamine Receptor 2a and 2c Variants with PSD-95 and SAP997' _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 10622.056 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; GAMEMEYEEITLERGNSGLG FSIAGGTDNPHIGDDPSIFI TKIIPGGAAAQDGRLRVNDS ILFVNEVDVREVTHSAAVEA LKEAGSIVRLYVMRRKPPA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ALA 3 3 MET 4 4 GLU 5 5 MET 6 6 GLU 7 7 TYR 8 8 GLU 9 9 GLU 10 10 ILE 11 11 THR 12 12 LEU 13 13 GLU 14 14 ARG 15 15 GLY 16 16 ASN 17 17 SER 18 18 GLY 19 19 LEU 20 20 GLY 21 21 PHE 22 22 SER 23 23 ILE 24 24 ALA 25 25 GLY 26 26 GLY 27 27 THR 28 28 ASP 29 29 ASN 30 30 PRO 31 31 HIS 32 32 ILE 33 33 GLY 34 34 ASP 35 35 ASP 36 36 PRO 37 37 SER 38 38 ILE 39 39 PHE 40 40 ILE 41 41 THR 42 42 LYS 43 43 ILE 44 44 ILE 45 45 PRO 46 46 GLY 47 47 GLY 48 48 ALA 49 49 ALA 50 50 ALA 51 51 GLN 52 52 ASP 53 53 GLY 54 54 ARG 55 55 LEU 56 56 ARG 57 57 VAL 58 58 ASN 59 59 ASP 60 60 SER 61 61 ILE 62 62 LEU 63 63 PHE 64 64 VAL 65 65 ASN 66 66 GLU 67 67 VAL 68 68 ASP 69 69 VAL 70 70 ARG 71 71 GLU 72 72 VAL 73 73 THR 74 74 HIS 75 75 SER 76 76 ALA 77 77 ALA 78 78 VAL 79 79 GLU 80 80 ALA 81 81 LEU 82 82 LYS 83 83 GLU 84 84 ALA 85 85 GLY 86 86 SER 87 87 ILE 88 88 VAL 89 89 ARG 90 90 LEU 91 91 TYR 92 92 VAL 93 93 MET 94 94 ARG 95 95 ARG 96 96 LYS 97 97 PRO 98 98 PRO 99 99 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1IU0 "The First Pdz Domain Of Psd-95" 91.92 91 100.00 100.00 2.08e-57 PDB 1IU2 "The First Pdz Domain Of Psd-95" 91.92 91 100.00 100.00 2.08e-57 PDB 1KEF "Pdz1 Of Sap90" 93.94 93 100.00 100.00 3.87e-59 PDB 1RGR "Cyclic Peptides Targeting Pdz Domains Of Psd-95: Structural Basis For Enhanced Affinity And Enzymatic Stability" 93.94 99 100.00 100.00 2.96e-59 PDB 2MHO "Solution State Structure Psd-95 Pdz1 With 5ht2c Receptor Peptide" 100.00 99 100.00 100.00 9.11e-64 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 976.115 _Mol_thiol_state 'not present' _Details . _Residue_count 9 _Mol_residue_sequence VVSERISSV loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 VAL 2 2 VAL 3 3 SER 4 4 GLU 5 5 ARG 6 6 ILE 7 7 SER 8 8 SER 9 9 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 'Norway Rat' 10116 Eukaryota Metazoa Rattus norvegicus $entity_2 'Norway Rat' 10116 Eukaryota Metazoa Rattus norvegicus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . . pETM-11 $entity_2 'obtained from a vendor' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-13C; U-15N]' $entity_2 2.5 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 0.01 w/v 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' 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 . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'structure solution' stop_ _Details . save_ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'peak picking' processing 'data analysis' 'chemical shift assignment' stop_ _Details 'Vranken et al, 2005, Proteins, 59: 687-696' save_ save_DANGLE _Saveframe_category software _Name DANGLE _Version . loop_ _Vendor _Address _Electronic_address 'Cheung et al, 2010, Journal of Magnetic Resonance, 202, 2: 223-233' . . stop_ loop_ _Task 'Dihedral angle calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHANH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _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_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_1-D_13C_15N-filtered_1H_13 _Saveframe_category NMR_applied_experiment _Experiment_name '1-D 13C 15N-filtered 1H' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_HBCBCGCDHD_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC HBCBCGCDHD' _Sample_label $sample_1 save_ save_2D_13C_TROSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C TROSY' _Sample_label $sample_1 save_ save_2D_13C-15N_F1-filtered_NOESY-HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-15N F1-filtered NOESY-HSQC' _Sample_label $sample_1 save_ save_2D_13C-15N_F1-filtered_TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-15N F1-filtered TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_aliphatic_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY aliphatic' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_aromatic_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY aromatic' _Sample_label $sample_1 save_ save_3D_13C,15_F1-filtered_13C_F3-edited_NOESY-HSQC_aliphatic_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C,15 F1-filtered 13C F3-edited NOESY-HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_13C,15_F1-filtered_13C_F3-edited_NOESY-HSQC_aromatic_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C,15 F1-filtered 13C F3-edited NOESY-HSQC aromatic' _Sample_label $sample_1 save_ save_3D_13C,15_F1-filtered_15N_F3-edited_NOESY-HSQC_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C,15 F1-filtered 15N F3-edited NOESY-HSQC' _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 temperature 298 . K pH 6.3 . 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 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1.000000000 TSP C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 TSP N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HN(CO)CA' '3D HBHA(CO)NH' '3D HBHANH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '2D 1H-13C HSQC HBCBCGCDHD' '2D 13C TROSY' '3D HCCH-TOCSY aliphatic' '3D HCCH-TOCSY aromatic' 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 3.778 0.020 1 2 1 1 GLY HA3 H 3.778 0.020 1 3 1 1 GLY CA C 43.293 0.020 1 4 2 2 ALA H H 8.551 0.020 1 5 2 2 ALA HA H 4.289 0.020 1 6 2 2 ALA HB H 1.332 0.020 1 7 2 2 ALA CA C 52.690 0.020 1 8 2 2 ALA CB C 19.373 0.020 1 9 2 2 ALA N N 123.610 0.020 1 10 3 3 MET H H 8.394 0.020 1 11 3 3 MET HA H 4.422 0.020 1 12 3 3 MET HB2 H 1.996 0.020 1 13 3 3 MET HB3 H 1.944 0.020 1 14 3 3 MET HG2 H 2.537 0.020 1 15 3 3 MET HG3 H 2.466 0.020 1 16 3 3 MET CA C 55.333 0.020 1 17 3 3 MET CB C 32.744 0.020 1 18 3 3 MET CG C 32.104 0.003 1 19 3 3 MET N N 119.242 0.020 1 20 4 4 GLU H H 8.427 0.020 1 21 4 4 GLU HA H 4.300 0.020 1 22 4 4 GLU HB2 H 1.893 0.020 1 23 4 4 GLU HB3 H 1.989 0.020 1 24 4 4 GLU HG2 H 2.222 0.020 1 25 4 4 GLU HG3 H 2.173 0.020 1 26 4 4 GLU CA C 56.406 0.020 1 27 4 4 GLU CB C 30.722 0.020 1 28 4 4 GLU CG C 36.534 0.003 1 29 4 4 GLU N N 122.309 0.020 1 30 5 5 MET H H 8.112 0.020 1 31 5 5 MET HA H 4.911 0.020 1 32 5 5 MET HB2 H 1.474 0.020 1 33 5 5 MET HB3 H 1.744 0.020 1 34 5 5 MET HG2 H 2.573 0.020 1 35 5 5 MET HG3 H 2.414 0.020 1 36 5 5 MET CA C 53.780 0.020 1 37 5 5 MET CB C 34.203 0.013 1 38 5 5 MET CG C 32.963 0.006 1 39 5 5 MET N N 120.131 0.020 1 40 6 6 GLU H H 8.858 0.020 1 41 6 6 GLU HA H 4.505 0.020 1 42 6 6 GLU HB2 H 1.734 0.020 1 43 6 6 GLU HB3 H 1.734 0.020 1 44 6 6 GLU HG2 H 1.824 0.020 1 45 6 6 GLU HG3 H 1.959 0.020 1 46 6 6 GLU CA C 54.355 0.020 1 47 6 6 GLU CB C 33.034 0.020 1 48 6 6 GLU CG C 36.445 0.001 1 49 6 6 GLU N N 121.438 0.020 1 50 7 7 TYR H H 8.333 0.020 1 51 7 7 TYR HA H 5.376 0.020 1 52 7 7 TYR HB2 H 2.549 0.020 1 53 7 7 TYR HB3 H 2.672 0.020 1 54 7 7 TYR HD1 H 6.845 0.020 3 55 7 7 TYR HD2 H 6.845 0.020 3 56 7 7 TYR HE1 H 6.637 0.020 3 57 7 7 TYR HE2 H 6.637 0.020 3 58 7 7 TYR CA C 56.096 0.020 1 59 7 7 TYR CB C 41.311 0.011 1 60 7 7 TYR CD1 C 133.134 0.020 3 61 7 7 TYR CD2 C 133.134 0.020 3 62 7 7 TYR CE1 C 117.432 0.020 3 63 7 7 TYR CE2 C 117.432 0.020 3 64 7 7 TYR N N 121.043 0.020 1 65 8 8 GLU H H 8.524 0.020 1 66 8 8 GLU HA H 4.386 0.020 1 67 8 8 GLU HB2 H 1.584 0.020 1 68 8 8 GLU HB3 H 1.584 0.020 1 69 8 8 GLU HG2 H 2.144 0.020 1 70 8 8 GLU HG3 H 1.967 0.020 1 71 8 8 GLU CA C 56.085 0.020 1 72 8 8 GLU CB C 33.910 0.020 1 73 8 8 GLU CG C 36.073 0.020 1 74 8 8 GLU N N 121.986 0.010 1 75 9 9 GLU H H 8.570 0.020 1 76 9 9 GLU HA H 5.138 0.020 1 77 9 9 GLU HB2 H 1.894 0.020 1 78 9 9 GLU HB3 H 2.066 0.020 1 79 9 9 GLU HG2 H 2.000 0.020 1 80 9 9 GLU HG3 H 1.904 0.020 1 81 9 9 GLU CA C 54.805 0.020 1 82 9 9 GLU CB C 31.112 0.020 1 83 9 9 GLU CG C 36.679 0.020 1 84 9 9 GLU N N 125.727 0.020 1 85 10 10 ILE H H 9.271 0.020 1 86 10 10 ILE HA H 3.943 0.020 1 87 10 10 ILE HB H 1.422 0.020 1 88 10 10 ILE HG12 H 1.265 0.020 1 89 10 10 ILE HG13 H 0.641 0.020 1 90 10 10 ILE HG2 H 0.696 0.020 1 91 10 10 ILE HD1 H 0.484 0.020 1 92 10 10 ILE CA C 61.192 0.020 1 93 10 10 ILE CB C 42.613 0.020 1 94 10 10 ILE CG1 C 28.506 0.007 1 95 10 10 ILE CG2 C 16.869 0.020 1 96 10 10 ILE CD1 C 14.834 0.020 1 97 10 10 ILE N N 130.210 0.020 1 98 11 11 THR H H 7.483 0.020 1 99 11 11 THR HA H 5.212 0.020 1 100 11 11 THR HB H 3.881 0.020 1 101 11 11 THR HG2 H 0.903 0.020 1 102 11 11 THR CA C 61.750 0.020 1 103 11 11 THR CB C 69.466 0.020 1 104 11 11 THR CG2 C 21.876 0.020 1 105 11 11 THR N N 124.067 0.020 1 106 12 12 LEU H H 8.977 0.020 1 107 12 12 LEU HA H 4.706 0.020 1 108 12 12 LEU HB2 H 1.508 0.020 1 109 12 12 LEU HB3 H 1.152 0.020 1 110 12 12 LEU HG H 0.866 0.020 1 111 12 12 LEU HD1 H 0.807 0.020 1 112 12 12 LEU HD2 H 0.807 0.020 1 113 12 12 LEU CA C 52.502 0.020 1 114 12 12 LEU CB C 46.328 0.012 1 115 12 12 LEU CG C 26.759 0.020 1 116 12 12 LEU CD1 C 23.715 0.020 1 117 12 12 LEU CD2 C 23.715 0.020 1 118 12 12 LEU N N 125.136 0.020 1 119 13 13 GLU H H 8.524 0.020 1 120 13 13 GLU HA H 4.907 0.020 1 121 13 13 GLU HB2 H 1.757 0.020 1 122 13 13 GLU HB3 H 1.873 0.020 1 123 13 13 GLU HG2 H 2.144 0.020 1 124 13 13 GLU HG3 H 2.031 0.020 1 125 13 13 GLU CA C 54.265 0.020 1 126 13 13 GLU CB C 30.279 0.023 1 127 13 13 GLU CG C 36.302 0.001 1 128 13 13 GLU N N 121.986 0.010 1 129 14 14 ARG H H 8.643 0.020 1 130 14 14 ARG HA H 3.543 0.020 1 131 14 14 ARG HB2 H 1.681 0.020 1 132 14 14 ARG HB3 H 1.621 0.020 1 133 14 14 ARG CA C 58.078 0.020 1 134 14 14 ARG CB C 31.572 0.001 1 135 14 14 ARG N N 125.922 0.020 1 136 15 15 GLY H H 7.639 0.020 1 137 15 15 GLY HA2 H 3.891 0.020 1 138 15 15 GLY HA3 H 4.576 0.020 1 139 15 15 GLY CA C 44.108 0.020 1 140 15 15 GLY N N 113.035 0.020 1 141 16 16 ASN H H 8.971 0.020 1 142 16 16 ASN HA H 4.402 0.020 1 143 16 16 ASN HB2 H 2.773 0.020 1 144 16 16 ASN CA C 55.880 0.020 1 145 16 16 ASN CB C 38.063 0.020 1 146 16 16 ASN N N 120.641 0.020 1 147 17 17 SER H H 8.288 0.020 1 148 17 17 SER HA H 4.598 0.020 1 149 17 17 SER HB2 H 3.884 0.020 1 150 17 17 SER HB3 H 3.815 0.020 1 151 17 17 SER CA C 56.829 0.020 1 152 17 17 SER CB C 63.185 0.021 1 153 17 17 SER N N 111.943 0.020 1 154 18 18 GLY H H 7.601 0.020 1 155 18 18 GLY HA2 H 3.585 0.020 1 156 18 18 GLY HA3 H 4.432 0.020 1 157 18 18 GLY CA C 44.643 0.020 1 158 18 18 GLY N N 108.890 0.020 1 159 19 19 LEU HA H 4.188 0.020 1 160 19 19 LEU HB2 H 1.313 0.020 1 161 19 19 LEU HB3 H 1.273 0.020 1 162 19 19 LEU HG H 1.572 0.020 1 163 19 19 LEU HD1 H 0.789 0.020 1 164 19 19 LEU HD2 H 0.635 0.020 1 165 19 19 LEU CA C 56.420 0.020 1 166 19 19 LEU CB C 42.169 0.020 1 167 19 19 LEU CG C 27.351 0.016 1 168 19 19 LEU CD1 C 26.359 0.003 1 169 19 19 LEU CD2 C 21.808 0.020 1 170 20 20 GLY H H 9.136 0.020 1 171 20 20 GLY HA2 H 3.876 0.020 1 172 20 20 GLY HA3 H 4.272 0.020 1 173 20 20 GLY CA C 46.362 0.020 1 174 20 20 GLY N N 106.101 0.020 1 175 21 21 PHE H H 7.625 0.020 1 176 21 21 PHE HA H 5.146 0.020 1 177 21 21 PHE HB2 H 3.427 0.020 1 178 21 21 PHE HB3 H 2.975 0.020 1 179 21 21 PHE HD1 H 6.652 0.020 3 180 21 21 PHE HD2 H 6.652 0.020 3 181 21 21 PHE HE1 H 6.740 0.020 3 182 21 21 PHE HE2 H 6.740 0.020 3 183 21 21 PHE CA C 56.321 0.020 1 184 21 21 PHE CB C 40.716 0.020 1 185 21 21 PHE CD1 C 132.441 0.020 3 186 21 21 PHE CD2 C 132.441 0.020 3 187 21 21 PHE CE1 C 130.759 0.020 3 188 21 21 PHE CE2 C 130.759 0.020 3 189 21 21 PHE N N 117.144 0.020 1 190 22 22 SER H H 8.755 0.020 1 191 22 22 SER HA H 5.765 0.020 1 192 22 22 SER HB2 H 3.470 0.020 1 193 22 22 SER HB3 H 3.618 0.020 1 194 22 22 SER CA C 56.474 0.020 1 195 22 22 SER CB C 65.095 0.010 1 196 22 22 SER N N 113.822 0.020 1 197 23 23 ILE H H 9.143 0.020 1 198 23 23 ILE HA H 5.746 0.020 1 199 23 23 ILE HB H 1.859 0.020 1 200 23 23 ILE HG12 H 1.570 0.020 1 201 23 23 ILE HG13 H 0.802 0.020 1 202 23 23 ILE HG2 H 0.873 0.020 1 203 23 23 ILE HD1 H 0.398 0.020 1 204 23 23 ILE CA C 58.284 0.020 1 205 23 23 ILE CB C 42.679 0.020 1 206 23 23 ILE CG1 C 25.204 0.005 1 207 23 23 ILE CG2 C 19.882 0.020 1 208 23 23 ILE CD1 C 14.306 0.020 1 209 23 23 ILE N N 114.674 0.020 1 210 24 24 ALA H H 8.968 0.020 1 211 24 24 ALA HA H 5.041 0.009 1 212 24 24 ALA HB H 1.016 0.020 1 213 24 24 ALA CA C 49.567 0.095 1 214 24 24 ALA CB C 23.764 0.020 1 215 24 24 ALA N N 123.084 0.020 1 216 25 25 GLY H H 9.163 0.020 1 217 25 25 GLY HA2 H 5.397 0.020 1 218 25 25 GLY HA3 H 4.435 0.020 1 219 25 25 GLY CA C 44.904 0.013 1 220 25 25 GLY N N 106.991 0.020 1 221 26 26 GLY H H 6.533 0.020 1 222 26 26 GLY HA2 H 4.578 0.020 1 223 26 26 GLY HA3 H 4.268 0.020 1 224 26 26 GLY CA C 43.533 0.021 1 225 26 26 GLY N N 108.474 0.020 1 226 27 27 THR H H 9.312 0.020 1 227 27 27 THR HA H 3.844 0.020 1 228 27 27 THR HB H 4.091 0.020 1 229 27 27 THR HG2 H 1.087 0.020 1 230 27 27 THR CA C 64.151 0.020 1 231 27 27 THR CB C 67.979 0.020 1 232 27 27 THR CG2 C 22.318 0.020 1 233 27 27 THR N N 113.603 0.020 1 234 28 28 ASP H H 9.129 0.020 1 235 28 28 ASP HA H 4.521 0.020 1 236 28 28 ASP HB2 H 2.919 0.020 1 237 28 28 ASP HB3 H 2.586 0.020 1 238 28 28 ASP CA C 51.997 0.020 1 239 28 28 ASP CB C 39.198 0.023 1 240 28 28 ASP N N 116.979 0.020 1 241 29 29 ASN H H 7.575 0.020 1 242 29 29 ASN HA H 4.877 0.020 1 243 29 29 ASN HB2 H 2.264 0.020 1 244 29 29 ASN HB3 H 2.511 0.020 1 245 29 29 ASN CA C 52.786 0.020 1 246 29 29 ASN CB C 41.288 0.028 1 247 29 29 ASN N N 119.889 0.020 1 248 30 30 PRO HA H 4.588 0.020 1 249 30 30 PRO HB2 H 1.793 0.020 1 250 30 30 PRO HB3 H 1.917 0.020 1 251 30 30 PRO HD2 H 3.430 0.020 1 252 30 30 PRO HD3 H 3.430 0.020 1 253 30 30 PRO CA C 64.383 0.020 1 254 30 30 PRO CB C 31.725 0.020 1 255 30 30 PRO CD C 50.211 0.020 1 256 31 31 HIS H H 10.469 0.020 1 257 31 31 HIS HA H 4.706 0.020 1 258 31 31 HIS HB2 H 3.282 0.020 1 259 31 31 HIS HB3 H 3.215 0.020 1 260 31 31 HIS HD2 H 6.079 0.020 1 261 31 31 HIS HE1 H 8.299 0.294 1 262 31 31 HIS CA C 56.079 0.020 1 263 31 31 HIS CB C 30.648 0.001 1 264 31 31 HIS CD2 C 119.256 0.020 1 265 31 31 HIS CE1 C 137.181 0.087 1 266 31 31 HIS N N 122.889 0.020 1 267 32 32 ILE H H 6.884 0.020 1 268 32 32 ILE HA H 3.996 0.020 1 269 32 32 ILE HB H 1.495 0.020 1 270 32 32 ILE HG12 H 0.996 0.020 1 271 32 32 ILE HG13 H 0.652 0.020 1 272 32 32 ILE HG2 H 0.693 0.020 1 273 32 32 ILE HD1 H 0.438 0.020 1 274 32 32 ILE CA C 59.065 0.020 1 275 32 32 ILE CB C 40.233 0.020 1 276 32 32 ILE CG1 C 27.147 0.009 1 277 32 32 ILE CG2 C 16.874 0.020 1 278 32 32 ILE CD1 C 12.826 0.020 1 279 32 32 ILE N N 115.082 0.020 1 280 33 33 GLY H H 8.522 0.020 1 281 33 33 GLY HA2 H 3.583 0.020 1 282 33 33 GLY HA3 H 3.740 0.020 1 283 33 33 GLY CA C 47.208 0.020 1 284 33 33 GLY N N 114.196 0.020 1 285 34 34 ASP H H 8.396 0.020 1 286 34 34 ASP HA H 4.587 0.020 1 287 34 34 ASP HB2 H 2.646 0.020 1 288 34 34 ASP HB3 H 2.646 0.020 1 289 34 34 ASP CA C 52.616 0.020 1 290 34 34 ASP CB C 40.651 0.020 1 291 34 34 ASP N N 124.358 0.020 1 292 35 35 ASP H H 8.294 0.020 1 293 35 35 ASP HA H 4.777 0.020 1 294 35 35 ASP HB2 H 2.619 0.020 1 295 35 35 ASP HB3 H 3.397 0.020 1 296 35 35 ASP CA C 51.535 0.020 1 297 35 35 ASP CB C 41.908 0.016 1 298 35 35 ASP N N 123.575 0.020 1 299 36 36 PRO HA H 4.494 0.020 1 300 36 36 PRO HB2 H 1.460 0.020 1 301 36 36 PRO HB3 H 1.460 0.020 1 302 36 36 PRO CA C 63.320 0.020 1 303 36 36 PRO CB C 32.945 0.020 1 304 37 37 SER H H 8.353 0.020 1 305 37 37 SER HA H 4.077 0.020 1 306 37 37 SER HB2 H 3.114 0.020 1 307 37 37 SER HB3 H 3.230 0.020 1 308 37 37 SER CA C 60.109 0.020 1 309 37 37 SER CB C 63.043 0.025 1 310 37 37 SER N N 117.452 0.020 1 311 38 38 ILE H H 9.431 0.020 1 312 38 38 ILE HA H 4.678 0.020 1 313 38 38 ILE HB H 2.163 0.020 1 314 38 38 ILE HG12 H 1.987 0.020 1 315 38 38 ILE HG13 H 0.929 0.020 1 316 38 38 ILE HG2 H 0.724 0.020 1 317 38 38 ILE HD1 H 0.465 0.020 1 318 38 38 ILE CA C 57.491 0.020 1 319 38 38 ILE CB C 34.905 0.020 1 320 38 38 ILE CG1 C 26.559 0.002 1 321 38 38 ILE CG2 C 18.875 0.020 1 322 38 38 ILE CD1 C 8.035 0.020 1 323 38 38 ILE N N 123.464 0.020 1 324 39 39 PHE H H 8.298 0.020 1 325 39 39 PHE HA H 5.342 0.020 1 326 39 39 PHE HB2 H 2.678 0.020 1 327 39 39 PHE HB3 H 2.060 0.020 1 328 39 39 PHE HD1 H 6.982 0.020 3 329 39 39 PHE HD2 H 6.982 0.020 3 330 39 39 PHE HE1 H 7.299 0.020 3 331 39 39 PHE HE2 H 7.299 0.020 3 332 39 39 PHE CA C 56.573 0.020 1 333 39 39 PHE CB C 44.095 0.020 1 334 39 39 PHE CD1 C 132.246 0.020 3 335 39 39 PHE CD2 C 132.246 0.020 3 336 39 39 PHE CE1 C 131.583 0.020 3 337 39 39 PHE CE2 C 131.583 0.020 3 338 39 39 PHE N N 124.567 0.020 1 339 40 40 ILE H H 8.667 0.020 1 340 40 40 ILE HA H 4.601 0.020 1 341 40 40 ILE HB H 2.023 0.020 1 342 40 40 ILE HG12 H 1.222 0.020 1 343 40 40 ILE HG13 H 0.958 0.020 1 344 40 40 ILE HG2 H 0.640 0.020 1 345 40 40 ILE HD1 H 0.171 0.020 1 346 40 40 ILE CA C 60.296 0.020 1 347 40 40 ILE CB C 37.033 0.020 1 348 40 40 ILE CG1 C 27.714 0.020 1 349 40 40 ILE CG2 C 18.152 0.020 1 350 40 40 ILE CD1 C 13.631 0.020 1 351 40 40 ILE N N 119.768 0.020 1 352 41 41 THR H H 8.812 0.020 1 353 41 41 THR HA H 4.530 0.020 1 354 41 41 THR HB H 4.146 0.020 1 355 41 41 THR HG2 H 0.717 0.020 1 356 41 41 THR CA C 62.101 0.020 1 357 41 41 THR CB C 68.728 0.020 1 358 41 41 THR CG2 C 23.492 0.020 1 359 41 41 THR N N 118.591 0.020 1 360 42 42 LYS H H 7.157 0.020 1 361 42 42 LYS HA H 4.273 0.020 1 362 42 42 LYS HB2 H 1.512 0.020 1 363 42 42 LYS HB3 H 1.813 0.020 1 364 42 42 LYS HG2 H 1.076 0.020 1 365 42 42 LYS HG3 H 1.076 0.020 1 366 42 42 LYS HD2 H 1.281 0.020 1 367 42 42 LYS HD3 H 1.281 0.020 1 368 42 42 LYS HE2 H 2.819 0.020 1 369 42 42 LYS HE3 H 2.819 0.020 1 370 42 42 LYS CA C 56.565 0.020 1 371 42 42 LYS CB C 36.076 0.025 1 372 42 42 LYS CG C 24.924 0.020 1 373 42 42 LYS CD C 24.643 0.020 1 374 42 42 LYS CE C 41.990 0.020 1 375 42 42 LYS N N 121.511 0.020 1 376 43 43 ILE H H 8.785 0.020 1 377 43 43 ILE HA H 4.290 0.020 1 378 43 43 ILE HB H 1.713 0.020 1 379 43 43 ILE HG12 H 1.252 0.020 1 380 43 43 ILE HG13 H 0.895 0.020 1 381 43 43 ILE HG2 H 0.773 0.020 1 382 43 43 ILE HD1 H 0.408 0.020 1 383 43 43 ILE CA C 59.922 0.020 1 384 43 43 ILE CB C 38.183 0.020 1 385 43 43 ILE CG1 C 27.349 0.001 1 386 43 43 ILE CG2 C 17.598 0.020 1 387 43 43 ILE CD1 C 12.203 0.020 1 388 43 43 ILE N N 126.187 0.020 1 389 44 44 ILE H H 7.830 0.020 1 390 44 44 ILE HA H 4.154 0.020 1 391 44 44 ILE HB H 1.651 0.020 1 392 44 44 ILE HG12 H 1.309 0.020 1 393 44 44 ILE HG13 H 1.015 0.020 1 394 44 44 ILE HG2 H 0.850 0.020 1 395 44 44 ILE HD1 H 0.659 0.020 1 396 44 44 ILE CA C 59.019 0.020 1 397 44 44 ILE CB C 38.216 0.020 1 398 44 44 ILE CG1 C 27.537 0.003 1 399 44 44 ILE CG2 C 16.395 0.020 1 400 44 44 ILE CD1 C 11.371 0.020 1 401 44 44 ILE N N 128.532 0.020 1 402 45 45 PRO HA H 4.181 0.020 1 403 45 45 PRO HB2 H 1.819 0.020 1 404 45 45 PRO HB3 H 2.246 0.020 1 405 45 45 PRO HG2 H 2.081 0.020 1 406 45 45 PRO HG3 H 2.081 0.020 1 407 45 45 PRO HD2 H 4.121 0.020 1 408 45 45 PRO HD3 H 3.614 0.020 1 409 45 45 PRO CA C 64.113 0.020 1 410 45 45 PRO CB C 31.385 0.020 1 411 45 45 PRO CG C 27.725 0.020 1 412 45 45 PRO CD C 51.402 0.005 1 413 46 46 GLY H H 8.650 0.020 1 414 46 46 GLY HA2 H 3.663 0.020 1 415 46 46 GLY HA3 H 4.101 0.020 1 416 46 46 GLY CA C 45.363 0.004 1 417 46 46 GLY N N 111.733 0.020 1 418 47 47 GLY H H 7.465 0.020 1 419 47 47 GLY HA2 H 3.906 0.020 1 420 47 47 GLY HA3 H 4.204 0.020 1 421 47 47 GLY CA C 44.651 0.033 1 422 47 47 GLY N N 106.686 0.020 1 423 48 48 ALA H H 8.663 0.020 1 424 48 48 ALA HA H 4.028 0.020 1 425 48 48 ALA HB H 1.567 0.020 1 426 48 48 ALA CA C 55.583 0.020 1 427 48 48 ALA CB C 17.954 0.020 1 428 48 48 ALA N N 120.883 0.020 1 429 49 49 ALA H H 8.218 0.020 1 430 49 49 ALA HA H 4.178 0.020 1 431 49 49 ALA HB H 1.449 0.020 1 432 49 49 ALA CA C 54.808 0.020 1 433 49 49 ALA CB C 18.874 0.020 1 434 49 49 ALA N N 119.457 0.020 1 435 50 50 ALA H H 9.596 0.020 1 436 50 50 ALA HA H 3.913 0.020 1 437 50 50 ALA HB H 1.461 0.020 1 438 50 50 ALA CA C 54.904 0.020 1 439 50 50 ALA CB C 18.788 0.020 1 440 50 50 ALA N N 127.017 0.020 1 441 51 51 GLN H H 8.366 0.020 1 442 51 51 GLN HA H 3.901 0.020 1 443 51 51 GLN HB2 H 2.037 0.020 1 444 51 51 GLN HB3 H 2.037 0.020 1 445 51 51 GLN HG2 H 2.373 0.020 1 446 51 51 GLN HG3 H 2.245 0.020 1 447 51 51 GLN CA C 58.538 0.020 1 448 51 51 GLN CB C 28.698 0.020 1 449 51 51 GLN CG C 34.091 0.012 1 450 51 51 GLN N N 117.131 0.020 1 451 52 52 ASP H H 7.623 0.020 1 452 52 52 ASP HA H 4.361 0.020 1 453 52 52 ASP HB2 H 2.447 0.020 1 454 52 52 ASP HB3 H 2.713 0.020 1 455 52 52 ASP CA C 56.900 0.020 1 456 52 52 ASP CB C 43.711 0.020 1 457 52 52 ASP N N 118.091 0.020 1 458 53 53 GLY H H 7.463 0.020 1 459 53 53 GLY HA2 H 3.765 0.020 1 460 53 53 GLY HA3 H 3.993 0.020 1 461 53 53 GLY CA C 46.365 0.020 1 462 53 53 GLY N N 102.763 0.020 1 463 54 54 ARG H H 7.661 0.020 1 464 54 54 ARG HA H 4.173 0.020 1 465 54 54 ARG HB2 H 1.631 0.020 1 466 54 54 ARG HB3 H 1.755 0.020 1 467 54 54 ARG CA C 58.375 0.020 1 468 54 54 ARG CB C 33.306 0.020 1 469 54 54 ARG N N 119.861 0.020 1 470 55 55 LEU H H 9.041 0.020 1 471 55 55 LEU HA H 3.768 0.020 1 472 55 55 LEU HB2 H 1.231 0.020 1 473 55 55 LEU HB3 H 0.989 0.020 1 474 55 55 LEU HG H 1.416 0.020 1 475 55 55 LEU HD1 H 0.476 0.020 1 476 55 55 LEU HD2 H 0.158 0.020 1 477 55 55 LEU CA C 55.238 0.020 1 478 55 55 LEU CB C 43.340 0.001 1 479 55 55 LEU CG C 26.608 0.020 1 480 55 55 LEU CD1 C 25.500 0.020 1 481 55 55 LEU CD2 C 25.260 0.020 1 482 55 55 LEU N N 120.459 0.020 1 483 56 56 ARG H H 8.591 0.020 1 484 56 56 ARG HA H 4.440 0.020 1 485 56 56 ARG HB2 H 1.573 0.020 1 486 56 56 ARG HB3 H 1.777 0.020 1 487 56 56 ARG HG2 H 1.573 0.020 1 488 56 56 ARG HG3 H 1.452 0.020 1 489 56 56 ARG HD2 H 3.030 0.020 1 490 56 56 ARG HD3 H 2.846 0.020 1 491 56 56 ARG CA C 53.209 0.020 1 492 56 56 ARG CB C 32.830 0.020 1 493 56 56 ARG CG C 26.260 0.007 1 494 56 56 ARG CD C 44.094 0.001 1 495 56 56 ARG N N 122.213 0.020 1 496 57 57 VAL H H 8.251 0.020 1 497 57 57 VAL HA H 3.152 0.020 1 498 57 57 VAL HB H 1.730 0.020 1 499 57 57 VAL HG1 H 0.825 0.020 1 500 57 57 VAL HG2 H 0.830 0.020 1 501 57 57 VAL CA C 65.524 0.020 1 502 57 57 VAL CB C 31.161 0.020 1 503 57 57 VAL CG1 C 23.081 0.020 1 504 57 57 VAL CG2 C 21.227 0.020 1 505 57 57 VAL N N 120.461 0.020 1 506 58 58 ASN H H 9.339 0.020 1 507 58 58 ASN HA H 4.290 0.020 1 508 58 58 ASN HB2 H 3.301 0.020 1 509 58 58 ASN HB3 H 3.068 0.020 1 510 58 58 ASN CA C 56.348 0.020 1 511 58 58 ASN CB C 36.993 0.020 1 512 58 58 ASN N N 120.800 0.020 1 513 59 59 ASP H H 7.995 0.020 1 514 59 59 ASP HA H 4.553 0.020 1 515 59 59 ASP HB2 H 2.095 0.020 1 516 59 59 ASP HB3 H 2.684 0.020 1 517 59 59 ASP CA C 56.411 0.020 1 518 59 59 ASP CB C 40.700 0.020 1 519 59 59 ASP N N 122.628 0.020 1 520 60 60 SER H H 8.820 0.020 1 521 60 60 SER HA H 5.391 0.020 1 522 60 60 SER HB2 H 3.352 0.020 1 523 60 60 SER HB3 H 3.301 0.020 1 524 60 60 SER CA C 55.105 0.020 1 525 60 60 SER CB C 65.259 0.020 1 526 60 60 SER N N 115.152 0.020 1 527 61 61 ILE H H 7.883 0.020 1 528 61 61 ILE HA H 3.908 0.020 1 529 61 61 ILE HB H 1.327 0.020 1 530 61 61 ILE HG12 H 1.406 0.020 1 531 61 61 ILE HG13 H 0.535 0.020 1 532 61 61 ILE HG2 H 0.593 0.020 1 533 61 61 ILE HD1 H 0.690 0.020 1 534 61 61 ILE CA C 61.464 0.020 1 535 61 61 ILE CB C 39.078 0.020 1 536 61 61 ILE CG1 C 26.992 0.013 1 537 61 61 ILE CG2 C 19.247 0.020 1 538 61 61 ILE CD1 C 14.189 0.005 1 539 61 61 ILE N N 123.216 0.020 1 540 62 62 LEU H H 9.263 0.020 1 541 62 62 LEU HA H 4.200 0.020 1 542 62 62 LEU HB2 H 1.285 0.020 1 543 62 62 LEU HB3 H 1.909 0.020 1 544 62 62 LEU HG H 1.654 0.020 1 545 62 62 LEU HD1 H 0.967 0.020 1 546 62 62 LEU HD2 H 0.790 0.020 1 547 62 62 LEU CA C 56.647 0.020 1 548 62 62 LEU CB C 43.130 0.001 1 549 62 62 LEU CG C 28.258 0.020 1 550 62 62 LEU CD1 C 25.991 0.020 1 551 62 62 LEU CD2 C 23.547 0.020 1 552 62 62 LEU N N 126.711 0.020 1 553 63 63 PHE H H 7.382 0.020 1 554 63 63 PHE HA H 5.443 0.020 1 555 63 63 PHE HB2 H 2.873 0.020 1 556 63 63 PHE HB3 H 2.837 0.020 1 557 63 63 PHE HD1 H 6.903 0.020 3 558 63 63 PHE HD2 H 6.903 0.020 3 559 63 63 PHE HE1 H 7.064 0.020 3 560 63 63 PHE HE2 H 7.064 0.020 3 561 63 63 PHE CA C 56.125 0.020 1 562 63 63 PHE CB C 44.235 0.020 1 563 63 63 PHE CD1 C 131.789 0.020 3 564 63 63 PHE CD2 C 131.789 0.020 3 565 63 63 PHE CE1 C 130.491 0.020 3 566 63 63 PHE CE2 C 130.491 0.020 3 567 63 63 PHE N N 111.486 0.020 1 568 64 64 VAL H H 8.747 0.020 1 569 64 64 VAL HA H 4.309 0.020 1 570 64 64 VAL HB H 1.807 0.020 1 571 64 64 VAL HG1 H 0.709 0.020 1 572 64 64 VAL HG2 H 0.667 0.020 1 573 64 64 VAL CA C 60.564 0.020 1 574 64 64 VAL CB C 33.036 0.020 1 575 64 64 VAL CG1 C 20.881 0.020 1 576 64 64 VAL CG2 C 21.205 0.020 1 577 64 64 VAL N N 120.758 0.020 1 578 65 65 ASN H H 10.034 0.020 1 579 65 65 ASN HA H 4.225 0.020 1 580 65 65 ASN HB2 H 2.936 0.020 1 581 65 65 ASN HB3 H 3.462 0.020 1 582 65 65 ASN CA C 56.045 0.020 1 583 65 65 ASN CB C 36.248 0.020 1 584 65 65 ASN N N 126.150 0.020 1 585 67 67 VAL H H 8.917 0.020 1 586 67 67 VAL HA H 3.817 0.020 1 587 67 67 VAL HB H 2.314 0.020 1 588 67 67 VAL HG1 H 0.978 0.020 1 589 67 67 VAL HG2 H 0.704 0.020 1 590 67 67 VAL CA C 63.442 0.020 1 591 67 67 VAL CB C 32.045 0.020 1 592 67 67 VAL CG1 C 21.410 0.020 1 593 67 67 VAL CG2 C 20.972 0.020 1 594 67 67 VAL N N 124.346 0.020 1 595 68 68 ASP H H 8.393 0.020 1 596 68 68 ASP HA H 3.971 0.020 1 597 68 68 ASP HB2 H 2.512 0.020 1 598 68 68 ASP HB3 H 2.861 0.020 1 599 68 68 ASP CA C 53.085 0.020 1 600 68 68 ASP CB C 41.169 0.020 1 601 68 68 ASP N N 127.980 0.020 1 602 69 69 VAL H H 8.213 0.020 1 603 69 69 VAL HA H 4.637 0.020 1 604 69 69 VAL HB H 2.354 0.020 1 605 69 69 VAL HG1 H 0.557 0.020 1 606 69 69 VAL HG2 H 0.368 0.020 1 607 69 69 VAL CA C 58.985 0.020 1 608 69 69 VAL CB C 29.893 0.020 1 609 69 69 VAL CG1 C 21.028 0.020 1 610 69 69 VAL CG2 C 19.682 0.020 1 611 69 69 VAL N N 120.432 0.020 1 612 70 70 ARG H H 8.172 0.020 1 613 70 70 ARG HA H 4.132 0.020 1 614 70 70 ARG HB2 H 1.637 0.020 1 615 70 70 ARG HB3 H 1.913 0.020 1 616 70 70 ARG CA C 59.768 0.020 1 617 70 70 ARG CB C 30.571 0.020 1 618 70 70 ARG N N 122.630 0.020 1 619 71 71 GLU H H 8.327 0.020 1 620 71 71 GLU HA H 4.293 0.020 1 621 71 71 GLU HB2 H 1.592 0.020 1 622 71 71 GLU HB3 H 1.772 0.020 1 623 71 71 GLU HG2 H 1.996 0.020 1 624 71 71 GLU HG3 H 1.914 0.020 1 625 71 71 GLU CA C 54.654 0.020 1 626 71 71 GLU CB C 30.330 0.003 1 627 71 71 GLU CG C 36.757 0.020 1 628 71 71 GLU N N 120.164 0.020 1 629 72 72 VAL H H 9.379 0.020 1 630 72 72 VAL HA H 4.804 0.020 1 631 72 72 VAL HB H 2.277 0.020 1 632 72 72 VAL HG1 H 0.839 0.020 1 633 72 72 VAL HG2 H 0.652 0.020 1 634 72 72 VAL CA C 58.348 0.020 1 635 72 72 VAL CB C 35.987 0.020 1 636 72 72 VAL CG1 C 23.038 0.020 1 637 72 72 VAL CG2 C 17.472 0.020 1 638 72 72 VAL N N 118.241 0.020 1 639 73 73 THR H H 7.906 0.020 1 640 73 73 THR HA H 4.311 0.020 1 641 73 73 THR HB H 4.682 0.020 1 642 73 73 THR HG2 H 1.137 0.020 1 643 73 73 THR CA C 61.446 0.020 1 644 73 73 THR CB C 70.324 0.020 1 645 73 73 THR CG2 C 22.246 0.020 1 646 73 73 THR N N 109.907 0.020 1 647 74 74 HIS H H 10.184 0.020 1 648 74 74 HIS HA H 3.882 0.020 1 649 74 74 HIS HB2 H 3.177 0.020 1 650 74 74 HIS HB3 H 3.488 0.020 1 651 74 74 HIS HE1 H 8.299 0.294 1 652 74 74 HIS CA C 61.669 0.020 1 653 74 74 HIS CB C 28.523 0.020 1 654 74 74 HIS CE1 C 137.181 0.087 1 655 74 74 HIS N N 122.235 0.020 1 656 75 75 SER H H 9.479 0.020 1 657 75 75 SER HA H 3.962 0.020 1 658 75 75 SER HB2 H 3.810 0.020 1 659 75 75 SER HB3 H 3.810 0.020 1 660 75 75 SER CA C 61.889 0.020 1 661 75 75 SER CB C 62.708 0.020 1 662 75 75 SER N N 111.076 0.020 1 663 76 76 ALA H H 7.714 0.020 1 664 76 76 ALA HA H 4.064 0.020 1 665 76 76 ALA HB H 1.406 0.020 1 666 76 76 ALA CA C 54.996 0.020 1 667 76 76 ALA CB C 18.362 0.020 1 668 76 76 ALA N N 125.241 0.020 1 669 77 77 ALA H H 7.876 0.020 1 670 77 77 ALA HA H 3.800 0.020 1 671 77 77 ALA HB H 1.202 0.020 1 672 77 77 ALA CA C 55.484 0.020 1 673 77 77 ALA CB C 17.982 0.020 1 674 77 77 ALA N N 123.063 0.020 1 675 78 78 VAL H H 7.856 0.020 1 676 78 78 VAL HA H 3.116 0.020 1 677 78 78 VAL HB H 1.979 0.020 1 678 78 78 VAL HG1 H 0.772 0.020 1 679 78 78 VAL HG2 H 0.618 0.020 1 680 78 78 VAL CA C 67.295 0.020 1 681 78 78 VAL CB C 31.696 0.020 1 682 78 78 VAL CG1 C 21.336 0.020 1 683 78 78 VAL CG2 C 23.717 0.020 1 684 78 78 VAL N N 117.348 0.020 1 685 79 79 GLU H H 8.209 0.020 1 686 79 79 GLU HA H 3.872 0.020 1 687 79 79 GLU HB2 H 1.948 0.020 1 688 79 79 GLU HB3 H 1.948 0.020 1 689 79 79 GLU HG2 H 2.203 0.020 1 690 79 79 GLU HG3 H 2.203 0.020 1 691 79 79 GLU CA C 59.240 0.020 1 692 79 79 GLU CB C 29.089 0.020 1 693 79 79 GLU CG C 35.870 0.020 1 694 79 79 GLU N N 119.021 0.020 1 695 80 80 ALA H H 7.902 0.020 1 696 80 80 ALA HA H 3.968 0.020 1 697 80 80 ALA HB H 1.305 0.020 1 698 80 80 ALA CA C 54.713 0.020 1 699 80 80 ALA CB C 17.056 0.020 1 700 80 80 ALA N N 120.115 0.020 1 701 81 81 LEU H H 7.675 0.020 1 702 81 81 LEU HA H 3.801 0.020 1 703 81 81 LEU HB2 H 1.159 0.020 1 704 81 81 LEU HB3 H 1.964 0.020 1 705 81 81 LEU HG H 1.626 0.020 1 706 81 81 LEU HD1 H 0.829 0.020 1 707 81 81 LEU HD2 H 0.789 0.020 1 708 81 81 LEU CA C 58.295 0.020 1 709 81 81 LEU CB C 41.622 0.020 1 710 81 81 LEU CG C 28.082 0.020 1 711 81 81 LEU CD1 C 25.720 0.020 1 712 81 81 LEU CD2 C 26.359 0.003 1 713 81 81 LEU N N 116.561 0.020 1 714 82 82 LYS H H 8.544 0.020 1 715 82 82 LYS HA H 3.964 0.020 1 716 82 82 LYS HB2 H 1.848 0.020 1 717 82 82 LYS HB3 H 1.922 0.020 1 718 82 82 LYS HG2 H 1.516 0.002 1 719 82 82 LYS HG3 H 1.332 0.020 1 720 82 82 LYS HD2 H 1.607 0.020 1 721 82 82 LYS HD3 H 1.567 0.020 1 722 82 82 LYS HE2 H 2.861 0.020 1 723 82 82 LYS HE3 H 2.861 0.020 1 724 82 82 LYS CA C 59.850 0.020 1 725 82 82 LYS CB C 32.862 0.001 1 726 82 82 LYS CG C 25.202 0.006 1 727 82 82 LYS CD C 29.420 0.020 1 728 82 82 LYS CE C 41.935 0.020 1 729 82 82 LYS N N 121.600 0.020 1 730 83 83 GLU H H 8.103 0.020 1 731 83 83 GLU HA H 4.309 0.020 1 732 83 83 GLU HB2 H 1.824 0.020 1 733 83 83 GLU HB3 H 2.241 0.020 1 734 83 83 GLU HG2 H 2.374 0.020 1 735 83 83 GLU HG3 H 2.243 0.020 1 736 83 83 GLU CA C 56.126 0.020 1 737 83 83 GLU CB C 28.854 0.031 1 738 83 83 GLU CG C 35.763 0.020 1 739 83 83 GLU N N 115.395 0.020 1 740 84 84 ALA H H 6.731 0.020 1 741 84 84 ALA HA H 4.115 0.020 1 742 84 84 ALA HB H 1.452 0.020 1 743 84 84 ALA CA C 53.396 0.020 1 744 84 84 ALA CB C 20.526 0.020 1 745 84 84 ALA N N 119.693 0.020 1 746 85 85 GLY H H 8.023 0.020 1 747 85 85 GLY HA2 H 3.634 0.020 1 748 85 85 GLY HA3 H 4.357 0.020 1 749 85 85 GLY CA C 43.766 0.003 1 750 85 85 GLY N N 104.439 0.020 1 751 86 86 SER H H 8.538 0.020 1 752 86 86 SER HA H 4.129 0.020 1 753 86 86 SER HB2 H 3.893 0.020 1 754 86 86 SER HB3 H 3.893 0.020 1 755 86 86 SER CA C 61.282 0.020 1 756 86 86 SER CB C 63.430 0.020 1 757 86 86 SER N N 115.110 0.020 1 758 87 87 ILE H H 7.504 0.020 1 759 87 87 ILE HA H 4.643 0.020 1 760 87 87 ILE HB H 1.718 0.020 1 761 87 87 ILE HG12 H 1.388 0.020 1 762 87 87 ILE HG13 H 1.056 0.020 1 763 87 87 ILE HG2 H 0.655 0.003 1 764 87 87 ILE HD1 H 0.717 0.020 1 765 87 87 ILE CA C 59.954 0.020 1 766 87 87 ILE CB C 38.233 0.020 1 767 87 87 ILE CG1 C 26.976 0.062 1 768 87 87 ILE CG2 C 17.740 0.062 1 769 87 87 ILE CD1 C 11.812 0.020 1 770 87 87 ILE N N 120.535 0.020 1 771 88 88 VAL H H 9.101 0.020 1 772 88 88 VAL HA H 4.258 0.020 1 773 88 88 VAL HB H 1.853 0.020 1 774 88 88 VAL HG1 H 0.718 0.020 1 775 88 88 VAL HG2 H 0.719 0.001 1 776 88 88 VAL CA C 61.734 0.020 1 777 88 88 VAL CB C 34.214 0.020 1 778 88 88 VAL CG1 C 22.316 0.020 1 779 88 88 VAL CG2 C 21.764 0.031 1 780 88 88 VAL N N 127.851 0.020 1 781 89 89 ARG H H 8.814 0.020 1 782 89 89 ARG HA H 4.791 0.020 1 783 89 89 ARG HB2 H 1.822 0.020 1 784 89 89 ARG HB3 H 1.742 0.020 1 785 89 89 ARG HG2 H 1.498 0.020 1 786 89 89 ARG HG3 H 1.390 0.020 1 787 89 89 ARG HD2 H 3.048 0.020 1 788 89 89 ARG HD3 H 3.048 0.020 1 789 89 89 ARG CA C 54.776 0.020 1 790 89 89 ARG CB C 30.802 0.003 1 791 89 89 ARG CG C 27.213 0.001 1 792 89 89 ARG CD C 43.493 0.020 1 793 89 89 ARG N N 127.712 0.020 1 794 90 90 LEU H H 9.496 0.020 1 795 90 90 LEU HA H 5.131 0.020 1 796 90 90 LEU HB2 H 1.020 0.020 1 797 90 90 LEU HB3 H 1.881 0.020 1 798 90 90 LEU HG H 1.632 0.020 1 799 90 90 LEU HD1 H 0.840 0.020 1 800 90 90 LEU HD2 H 0.720 0.020 1 801 90 90 LEU CA C 52.914 0.020 1 802 90 90 LEU CB C 44.107 0.020 1 803 90 90 LEU CG C 26.565 0.020 1 804 90 90 LEU CD1 C 25.304 0.020 1 805 90 90 LEU CD2 C 27.273 0.020 1 806 90 90 LEU N N 127.483 0.020 1 807 91 91 TYR H H 8.488 0.020 1 808 91 91 TYR HA H 5.349 0.020 1 809 91 91 TYR HB2 H 3.007 0.020 1 810 91 91 TYR HB3 H 3.266 0.020 1 811 91 91 TYR HD1 H 7.002 0.020 3 812 91 91 TYR HD2 H 7.002 0.020 3 813 91 91 TYR HE1 H 6.584 0.020 3 814 91 91 TYR HE2 H 6.584 0.020 3 815 91 91 TYR CA C 56.951 0.020 1 816 91 91 TYR CB C 40.246 0.020 1 817 91 91 TYR CD1 C 132.493 0.020 3 818 91 91 TYR CD2 C 132.493 0.020 3 819 91 91 TYR CE1 C 117.913 0.020 3 820 91 91 TYR CE2 C 117.913 0.020 3 821 91 91 TYR N N 125.830 0.020 1 822 92 92 VAL H H 8.770 0.020 1 823 92 92 VAL HA H 5.474 0.020 1 824 92 92 VAL HB H 1.943 0.020 1 825 92 92 VAL HG1 H 0.581 0.020 1 826 92 92 VAL HG2 H 0.605 0.020 1 827 92 92 VAL CA C 58.412 0.020 1 828 92 92 VAL CB C 35.357 0.020 1 829 92 92 VAL CG1 C 20.949 0.020 1 830 92 92 VAL CG2 C 18.602 0.020 1 831 92 92 VAL N N 121.091 0.020 1 832 93 93 MET H H 8.694 0.020 1 833 93 93 MET HA H 5.103 0.020 1 834 93 93 MET HB2 H 1.584 0.020 1 835 93 93 MET HB3 H 1.644 0.020 1 836 93 93 MET CA C 53.151 0.020 1 837 93 93 MET CB C 36.981 0.020 1 838 93 93 MET N N 118.712 0.020 1 839 94 94 ARG H H 8.885 0.020 1 840 94 94 ARG HA H 4.840 0.020 1 841 94 94 ARG HB2 H 1.568 0.020 1 842 94 94 ARG HB3 H 2.186 0.020 1 843 94 94 ARG CA C 54.005 0.020 1 844 94 94 ARG CB C 34.135 0.020 1 845 94 94 ARG N N 122.359 0.020 1 846 95 95 ARG H H 8.294 0.020 1 847 95 95 ARG HA H 4.616 0.020 1 848 95 95 ARG HB2 H 1.590 0.020 1 849 95 95 ARG HB3 H 1.686 0.020 1 850 95 95 ARG HG2 H 1.610 0.020 1 851 95 95 ARG HG3 H 1.532 0.020 1 852 95 95 ARG HD2 H 3.108 0.020 1 853 95 95 ARG HD3 H 3.108 0.020 1 854 95 95 ARG CA C 55.548 0.020 1 855 95 95 ARG CB C 30.811 0.005 1 856 95 95 ARG CG C 27.793 0.001 1 857 95 95 ARG CD C 43.372 0.020 1 858 95 95 ARG N N 120.747 0.020 1 859 96 96 LYS H H 8.455 0.020 1 860 96 96 LYS HA H 4.364 0.020 1 861 96 96 LYS HB2 H 1.438 0.020 1 862 96 96 LYS HB3 H 1.660 0.020 1 863 96 96 LYS HG2 H 1.281 0.020 1 864 96 96 LYS HG3 H 1.281 0.020 1 865 96 96 LYS HD2 H 1.527 0.020 1 866 96 96 LYS HD3 H 1.527 0.020 1 867 96 96 LYS HE2 H 2.859 0.020 1 868 96 96 LYS HE3 H 2.859 0.020 1 869 96 96 LYS CA C 54.511 0.020 1 870 96 96 LYS CB C 32.775 0.020 1 871 96 96 LYS CG C 24.643 0.020 1 872 96 96 LYS CD C 29.275 0.020 1 873 96 96 LYS CE C 41.934 0.020 1 874 96 96 LYS N N 125.436 0.020 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 13C-15N F1-filtered NOESY-HSQC' '2D 13C-15N F1-filtered TOCSY' '3D 13C,15 F1-filtered 13C F3-edited NOESY-HSQC aliphatic' '3D 13C,15 F1-filtered 13C F3-edited NOESY-HSQC aromatic' '3D 13C,15 F1-filtered 15N F3-edited NOESY-HSQC' 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 1 1 VAL HA H 3.775 0.020 1 2 1 1 VAL HB H 2.122 0.020 1 3 1 1 VAL HG1 H 0.918 0.020 1 4 1 1 VAL HG2 H 0.918 0.020 1 5 2 2 VAL H H 8.493 0.020 1 6 2 2 VAL HA H 4.105 0.020 1 7 2 2 VAL HB H 1.988 0.020 1 8 2 2 VAL HG1 H 0.882 0.020 1 9 2 2 VAL HG2 H 0.882 0.020 1 10 3 3 SER H H 8.392 0.020 1 11 3 3 SER HA H 4.399 0.020 1 12 3 3 SER HB2 H 3.744 0.020 1 13 3 3 SER HB3 H 3.744 0.020 1 14 4 4 GLU H H 8.415 0.020 1 15 4 4 GLU HA H 4.235 0.020 1 16 4 4 GLU HB2 H 1.936 0.020 1 17 4 4 GLU HB3 H 1.936 0.020 1 18 4 4 GLU HG2 H 2.145 0.020 1 19 4 4 GLU HG3 H 2.192 0.020 1 20 5 5 ARG H H 8.300 0.020 1 21 5 5 ARG HA H 4.280 0.020 1 22 5 5 ARG HB2 H 1.665 0.020 1 23 5 5 ARG HB3 H 1.753 0.020 1 24 5 5 ARG HG2 H 1.483 0.020 1 25 5 5 ARG HG3 H 1.536 0.020 1 26 5 5 ARG HD2 H 3.111 0.020 1 27 5 5 ARG HD3 H 3.110 0.020 1 28 6 6 ILE HG12 H 1.366 0.020 1 29 6 6 ILE HG13 H 1.366 0.020 1 30 6 6 ILE HG2 H 1.077 0.020 1 31 6 6 ILE HD1 H 0.759 0.020 1 32 7 7 SER HA H 4.189 0.020 1 33 7 7 SER HB2 H 3.748 0.020 1 34 7 7 SER HB3 H 3.748 0.020 1 35 8 8 SER H H 7.881 0.020 1 36 8 8 SER HA H 4.189 0.020 1 37 8 8 SER HB2 H 3.748 0.020 1 38 8 8 SER HB3 H 3.748 0.020 1 39 9 9 VAL H H 8.051 0.020 1 40 9 9 VAL HA H 4.008 0.020 1 41 9 9 VAL HB H 2.031 0.020 1 42 9 9 VAL HG1 H 0.833 0.020 1 43 9 9 VAL HG2 H 0.833 0.020 1 stop_ save_