data_18825 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Complex structure of C-terminal CFTR peptide and extended PDZ1 domain from NHERF1. ; _BMRB_accession_number 18825 _BMRB_flat_file_name bmr18825.str _Entry_type original _Submission_date 2012-11-06 _Accession_date 2012-11-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bhattacharya Shibani . . 2 Ju Jeong H. . 3 Cowburn David . . 4 Bu Zimei . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 682 "13C chemical shifts" 481 "15N chemical shifts" 116 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-07-09 update BMRB 'update entry citation' 2013-04-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18824 'extended PDZ1 domain from NHERF1' 18826 'C-terminal CFTR peptide and extended PDZ2 domain from NHERF1' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Ligand-Induced Dynamic Changes in Extended PDZ Domains from NHERF1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23583913 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bhattacharya Shibani . . 2 Ju 'Jeong Ho' . . 3 Orlova Natalia . . 4 Khajeh 'Jahan Ali' . . 5 Cowburn David . . 6 Bu Zimei . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 425 _Journal_issue 14 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2509 _Page_last 2528 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C-terminal CFTR peptide and extended PDZ1 domain from NHERF1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'extended PDZ1 domain from NHERF1' $PDZ1 'C-terminal CFTR peptide' $CFTR 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_PDZ1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PDZ1 _Molecular_mass 12822.731 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; GIDPFTMLPRLCCLEKGPNG YGFHLHGEKGKLGQYIRLVE PGSPAEKAGLLAGDRLVEVN GENVEKETHQQVVSRIRAAL NAVRLLVVDPETDEQLQKLG VQVREELLRAQEAPGQA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 4 GLY 2 5 ILE 3 6 ASP 4 7 PRO 5 8 PHE 6 9 THR 7 10 MET 8 11 LEU 9 12 PRO 10 13 ARG 11 14 LEU 12 15 CYS 13 16 CYS 14 17 LEU 15 18 GLU 16 19 LYS 17 20 GLY 18 21 PRO 19 22 ASN 20 23 GLY 21 24 TYR 22 25 GLY 23 26 PHE 24 27 HIS 25 28 LEU 26 29 HIS 27 30 GLY 28 31 GLU 29 32 LYS 30 33 GLY 31 34 LYS 32 35 LEU 33 36 GLY 34 37 GLN 35 38 TYR 36 39 ILE 37 40 ARG 38 41 LEU 39 42 VAL 40 43 GLU 41 44 PRO 42 45 GLY 43 46 SER 44 47 PRO 45 48 ALA 46 49 GLU 47 50 LYS 48 51 ALA 49 52 GLY 50 53 LEU 51 54 LEU 52 55 ALA 53 56 GLY 54 57 ASP 55 58 ARG 56 59 LEU 57 60 VAL 58 61 GLU 59 62 VAL 60 63 ASN 61 64 GLY 62 65 GLU 63 66 ASN 64 67 VAL 65 68 GLU 66 69 LYS 67 70 GLU 68 71 THR 69 72 HIS 70 73 GLN 71 74 GLN 72 75 VAL 73 76 VAL 74 77 SER 75 78 ARG 76 79 ILE 77 80 ARG 78 81 ALA 79 82 ALA 80 83 LEU 81 84 ASN 82 85 ALA 83 86 VAL 84 87 ARG 85 88 LEU 86 89 LEU 87 90 VAL 88 91 VAL 89 92 ASP 90 93 PRO 91 94 GLU 92 95 THR 93 96 ASP 94 97 GLU 95 98 GLN 96 99 LEU 97 100 GLN 98 101 LYS 99 102 LEU 100 103 GLY 101 104 VAL 102 105 GLN 103 106 VAL 104 107 ARG 105 108 GLU 106 109 GLU 107 110 LEU 108 111 LEU 109 112 ARG 110 113 ALA 111 114 GLN 112 115 GLU 113 116 ALA 114 117 PRO 115 118 GLY 116 119 GLN 117 120 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 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 18824 PDZ1 100.00 117 100.00 100.00 9.15e-77 PDB 1G9O "First Pdz Domain Of The Human Na+H+ EXCHANGER REGULATORY Factor" 76.92 91 100.00 100.00 1.19e-56 PDB 2M0T "Structural Characterization Of The Extended Pdz1 Domain From Nherf1" 100.00 117 100.00 100.00 9.15e-77 PDB 2M0U "Complex Structure Of C-terminal Cftr Peptide And Extended Pdz1 Domain From Nherf1" 100.00 117 100.00 100.00 9.15e-77 stop_ save_ save_CFTR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CFTR _Molecular_mass 632.693 _Mol_thiol_state 'not present' _Details . _Residue_count 5 _Mol_residue_sequence QDTRL loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 121 GLN 2 122 ASP 3 123 THR 4 124 ARG 5 125 LEU 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 $PDZ1 Human 9606 Eukaryota Metazoa Homo sapiens $CFTR 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 $PDZ1 'recombinant technology' . . . 'Rosetta 2 (DE3)' pET151/D-TOPO $CFTR 'chemical synthesis' . . . . . 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 $PDZ1 286 uM '[U-99% 13C; U-99% 15N]' TRIS 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 0.5 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' $CFTR 275 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' 'peak picking' 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 'structure solution' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version 1.01 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_4D_13C,15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C,15N NOESY' _Sample_label $sample_1 save_ save_4D_13C,13C_NOESY_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C,13C NOESY aliphatic' _Sample_label $sample_1 save_ save_2D_13C,15N_f1,f2-filtered_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,15N f1,f2-filtered NOESY' _Sample_label $sample_1 save_ save_2D_13C,15N_f2-filtered_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,15N f2-filtered NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 288 . K pH 7.5 . pH pressure 1 . atm 'ionic strength' 150 . 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_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-13C NOESY aliphatic' '3D HNCACB' '3D HCCH-TOCSY' 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 'extended PDZ1 domain from NHERF1' _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 4 1 GLY HA2 H 4.765 0.05 2 2 4 1 GLY HA3 H 3.737 0.05 2 3 4 1 GLY CA C 43.031 0.50 1 4 5 2 ILE H H 8.390 0.05 1 5 5 2 ILE HA H 4.101 0.05 1 6 5 2 ILE HB H 1.709 0.05 1 7 5 2 ILE HG12 H 1.069 0.05 2 8 5 2 ILE HG13 H 1.347 0.05 2 9 5 2 ILE HG2 H 0.783 0.05 1 10 5 2 ILE HD1 H 0.760 0.05 1 11 5 2 ILE C C 175.692 0.50 1 12 5 2 ILE CA C 60.746 0.50 1 13 5 2 ILE CB C 38.717 0.50 1 14 5 2 ILE CG1 C 26.797 0.50 1 15 5 2 ILE CG2 C 17.137 0.50 1 16 5 2 ILE CD1 C 12.927 0.50 1 17 5 2 ILE N N 119.601 0.10 1 18 6 3 ASP H H 8.415 0.05 1 19 6 3 ASP HA H 4.713 0.05 1 20 6 3 ASP HB2 H 2.432 0.05 2 21 6 3 ASP HB3 H 2.608 0.05 2 22 6 3 ASP CA C 52.304 0.50 1 23 6 3 ASP CB C 40.580 0.50 1 24 6 3 ASP N N 126.481 0.10 1 25 7 4 PRO HA H 4.194 0.05 1 26 7 4 PRO HB2 H 1.580 0.05 2 27 7 4 PRO HB3 H 2.043 0.05 2 28 7 4 PRO HG2 H 1.711 0.05 2 29 7 4 PRO HG3 H 1.835 0.05 2 30 7 4 PRO HD2 H 3.637 0.05 2 31 7 4 PRO HD3 H 3.761 0.05 2 32 7 4 PRO C C 176.460 0.50 1 33 7 4 PRO CA C 63.261 0.50 1 34 7 4 PRO CB C 31.612 0.50 1 35 7 4 PRO CG C 26.801 0.50 1 36 7 4 PRO CD C 50.622 0.50 1 37 8 5 PHE H H 8.019 0.05 1 38 8 5 PHE HA H 4.587 0.05 1 39 8 5 PHE HB2 H 3.003 0.05 2 40 8 5 PHE HB3 H 3.162 0.05 2 41 8 5 PHE HD1 H 7.214 0.05 3 42 8 5 PHE HD2 H 7.214 0.05 3 43 8 5 PHE HE1 H 7.230 0.05 3 44 8 5 PHE HE2 H 7.230 0.05 3 45 8 5 PHE HZ H 7.198 0.05 1 46 8 5 PHE C C 175.623 0.50 1 47 8 5 PHE CA C 57.296 0.50 1 48 8 5 PHE CB C 38.487 0.50 1 49 8 5 PHE CD1 C 131.863 0.50 3 50 8 5 PHE CD2 C 132.070 0.50 3 51 8 5 PHE CE1 C 131.388 0.50 3 52 8 5 PHE CE2 C 131.390 0.50 3 53 8 5 PHE CZ C 129.419 0.50 1 54 8 5 PHE N N 117.739 0.10 1 55 9 6 THR H H 7.963 0.05 1 56 9 6 THR HA H 4.394 0.05 1 57 9 6 THR HB H 4.236 0.05 1 58 9 6 THR HG2 H 1.119 0.05 1 59 9 6 THR C C 173.216 0.50 1 60 9 6 THR CA C 60.973 0.50 1 61 9 6 THR CB C 69.430 0.50 1 62 9 6 THR CG2 C 21.751 0.50 1 63 9 6 THR N N 112.187 0.10 1 64 10 7 MET H H 7.656 0.05 1 65 10 7 MET HA H 4.353 0.05 1 66 10 7 MET CA C 52.458 0.50 1 67 10 7 MET N N 121.050 0.10 1 68 11 8 LEU HA H 4.733 0.05 1 69 11 8 LEU HB2 H 1.483 0.05 2 70 11 8 LEU HB3 H 1.573 0.05 2 71 11 8 LEU HG H 1.579 0.05 1 72 11 8 LEU HD1 H 0.844 0.05 2 73 11 8 LEU HD2 H 0.856 0.05 2 74 11 8 LEU CA C 52.556 0.50 1 75 11 8 LEU CB C 44.033 0.50 1 76 11 8 LEU CG C 26.723 0.50 1 77 11 8 LEU CD1 C 23.229 0.50 2 78 11 8 LEU CD2 C 25.566 0.50 2 79 12 9 PRO HA H 4.651 0.05 1 80 12 9 PRO HB2 H 1.618 0.05 2 81 12 9 PRO HB3 H 1.853 0.05 2 82 12 9 PRO HG2 H 1.588 0.05 2 83 12 9 PRO HG3 H 1.767 0.05 2 84 12 9 PRO HD2 H 3.437 0.05 2 85 12 9 PRO HD3 H 3.523 0.05 2 86 12 9 PRO C C 173.267 0.50 1 87 12 9 PRO CA C 62.345 0.50 1 88 12 9 PRO CB C 31.887 0.50 1 89 12 9 PRO CG C 27.241 0.50 1 90 12 9 PRO CD C 49.714 0.50 1 91 13 10 ARG H H 8.537 0.05 1 92 13 10 ARG HA H 4.459 0.05 1 93 13 10 ARG HB2 H 1.605 0.05 2 94 13 10 ARG HG2 H 1.343 0.05 2 95 13 10 ARG C C 173.541 0.50 1 96 13 10 ARG CA C 54.258 0.50 1 97 13 10 ARG CB C 32.391 0.50 1 98 13 10 ARG N N 117.934 0.10 1 99 14 11 LEU H H 8.613 0.05 1 100 14 11 LEU HA H 4.821 0.05 1 101 14 11 LEU HB2 H 1.774 0.05 2 102 14 11 LEU HB3 H 0.986 0.05 2 103 14 11 LEU HG H 1.184 0.05 1 104 14 11 LEU HD1 H 0.591 0.05 2 105 14 11 LEU HD2 H 0.658 0.05 2 106 14 11 LEU C C 176.077 0.50 1 107 14 11 LEU CA C 53.090 0.50 1 108 14 11 LEU CB C 42.526 0.50 1 109 14 11 LEU CG C 27.045 0.50 1 110 14 11 LEU CD1 C 23.217 0.50 2 111 14 11 LEU CD2 C 25.294 0.50 2 112 14 11 LEU N N 124.983 0.10 1 113 15 12 CYS H H 9.221 0.05 1 114 15 12 CYS HA H 4.615 0.05 1 115 15 12 CYS HB2 H 2.352 0.05 2 116 15 12 CYS HB3 H 2.352 0.05 2 117 15 12 CYS C C 173.593 0.50 1 118 15 12 CYS CA C 57.788 0.50 1 119 15 12 CYS CB C 29.344 0.50 1 120 15 12 CYS N N 127.290 0.10 1 121 16 13 CYS H H 9.244 0.05 1 122 16 13 CYS HA H 4.658 0.05 1 123 16 13 CYS HB2 H 2.828 0.05 2 124 16 13 CYS HB3 H 2.828 0.05 2 125 16 13 CYS C C 172.669 0.50 1 126 16 13 CYS CA C 58.083 0.50 1 127 16 13 CYS CB C 26.793 0.50 1 128 16 13 CYS N N 125.599 0.10 1 129 17 14 LEU H H 8.764 0.05 1 130 17 14 LEU HA H 4.617 0.05 1 131 17 14 LEU HB2 H 1.503 0.05 2 132 17 14 LEU HB3 H 1.571 0.05 2 133 17 14 LEU HG H 1.506 0.05 1 134 17 14 LEU HD1 H 0.487 0.05 2 135 17 14 LEU HD2 H 0.553 0.05 2 136 17 14 LEU C C 176.005 0.50 1 137 17 14 LEU CA C 55.286 0.50 1 138 17 14 LEU CB C 44.001 0.50 1 139 17 14 LEU CG C 30.248 0.50 1 140 17 14 LEU CD1 C 25.297 0.50 2 141 17 14 LEU CD2 C 27.806 0.50 2 142 17 14 LEU N N 125.275 0.10 1 143 18 15 GLU H H 8.258 0.05 1 144 18 15 GLU HA H 4.803 0.05 1 145 18 15 GLU HB2 H 1.866 0.05 2 146 18 15 GLU HB3 H 1.994 0.05 2 147 18 15 GLU HG2 H 2.215 0.05 2 148 18 15 GLU HG3 H 2.215 0.05 2 149 18 15 GLU C C 175.370 0.50 1 150 18 15 GLU CA C 54.904 0.50 1 151 18 15 GLU CB C 31.355 0.50 1 152 18 15 GLU CG C 36.470 0.50 1 153 18 15 GLU N N 121.631 0.10 1 154 19 16 LYS H H 8.251 0.05 1 155 19 16 LYS HA H 3.084 0.05 1 156 19 16 LYS HB2 H 1.209 0.05 2 157 19 16 LYS HB3 H 1.453 0.05 2 158 19 16 LYS HG2 H 0.040 0.05 2 159 19 16 LYS HG3 H 1.267 0.05 2 160 19 16 LYS HD2 H 1.392 0.05 2 161 19 16 LYS HD3 H 1.394 0.05 2 162 19 16 LYS HE2 H 2.693 0.05 2 163 19 16 LYS HE3 H 2.755 0.05 2 164 19 16 LYS C C 176.678 0.50 1 165 19 16 LYS CA C 58.801 0.50 1 166 19 16 LYS CB C 32.349 0.50 1 167 19 16 LYS CG C 24.732 0.50 1 168 19 16 LYS CD C 28.812 0.50 1 169 19 16 LYS CE C 41.522 0.50 1 170 19 16 LYS N N 125.465 0.10 1 171 20 17 GLY H H 7.052 0.05 1 172 20 17 GLY HA2 H 3.869 0.05 2 173 20 17 GLY HA3 H 4.638 0.05 2 174 20 17 GLY CA C 44.092 0.50 1 175 20 17 GLY N N 113.155 0.10 1 176 21 18 PRO HA H 4.239 0.05 1 177 21 18 PRO HB2 H 1.811 0.05 2 178 21 18 PRO HB3 H 2.277 0.05 2 179 21 18 PRO HG2 H 1.957 0.05 2 180 21 18 PRO HG3 H 1.957 0.05 2 181 21 18 PRO HD2 H 3.567 0.05 2 182 21 18 PRO HD3 H 3.668 0.05 2 183 21 18 PRO C C 177.124 0.50 1 184 21 18 PRO CA C 64.310 0.50 1 185 21 18 PRO CB C 31.468 0.50 1 186 21 18 PRO CG C 26.799 0.50 1 187 21 18 PRO CD C 49.210 0.50 1 188 22 19 ASN H H 8.482 0.05 1 189 22 19 ASN HA H 4.989 0.05 1 190 22 19 ASN HB2 H 2.440 0.05 2 191 22 19 ASN HB3 H 2.835 0.05 2 192 22 19 ASN HD21 H 6.876 0.05 2 193 22 19 ASN HD22 H 7.578 0.05 2 194 22 19 ASN C C 174.953 0.50 1 195 22 19 ASN CA C 51.127 0.50 1 196 22 19 ASN CB C 38.526 0.50 1 197 22 19 ASN N N 115.282 0.10 1 198 22 19 ASN ND2 N 113.176 0.10 1 199 23 20 GLY H H 7.516 0.05 1 200 23 20 GLY HA2 H 3.047 0.05 2 201 23 20 GLY HA3 H 4.253 0.05 2 202 23 20 GLY C C 174.591 0.50 1 203 23 20 GLY CA C 44.540 0.50 1 204 23 20 GLY N N 107.435 0.10 1 205 24 21 TYR H H 11.731 0.05 1 206 24 21 TYR HA H 4.442 0.05 1 207 24 21 TYR HB2 H 2.669 0.05 2 208 24 21 TYR HB3 H 2.920 0.05 2 209 24 21 TYR HD1 H 6.840 0.05 3 210 24 21 TYR HD2 H 6.840 0.05 3 211 24 21 TYR HE1 H 6.457 0.05 3 212 24 21 TYR HE2 H 6.457 0.05 3 213 24 21 TYR C C 176.712 0.50 1 214 24 21 TYR CA C 60.976 0.50 1 215 24 21 TYR CB C 39.912 0.50 1 216 24 21 TYR CD1 C 132.600 0.50 3 217 24 21 TYR CD2 C 132.600 0.50 3 218 24 21 TYR CE1 C 117.762 0.50 3 219 24 21 TYR CE2 C 117.761 0.50 3 220 24 21 TYR N N 127.462 0.10 1 221 25 22 GLY H H 10.256 0.05 1 222 25 22 GLY HA2 H 3.551 0.05 2 223 25 22 GLY HA3 H 4.366 0.05 2 224 25 22 GLY C C 173.539 0.50 1 225 25 22 GLY CA C 46.093 0.50 1 226 25 22 GLY N N 109.114 0.10 1 227 26 23 PHE H H 7.910 0.05 1 228 26 23 PHE HA H 5.691 0.05 1 229 26 23 PHE HB2 H 2.595 0.05 2 230 26 23 PHE HB3 H 3.048 0.05 2 231 26 23 PHE HD1 H 6.770 0.05 3 232 26 23 PHE HD2 H 6.653 0.05 3 233 26 23 PHE HE1 H 6.623 0.05 3 234 26 23 PHE HE2 H 6.623 0.05 3 235 26 23 PHE HZ H 6.745 0.05 1 236 26 23 PHE C C 171.291 0.50 1 237 26 23 PHE CA C 54.734 0.50 1 238 26 23 PHE CB C 41.542 0.50 1 239 26 23 PHE CD1 C 132.210 0.50 3 240 26 23 PHE CD2 C 129.839 0.50 3 241 26 23 PHE CE2 C 129.966 0.50 3 242 26 23 PHE CZ C 128.617 0.50 1 243 26 23 PHE N N 113.233 0.10 1 244 27 24 HIS H H 8.706 0.05 1 245 27 24 HIS HA H 5.985 0.05 1 246 27 24 HIS HB2 H 3.114 0.05 2 247 27 24 HIS HB3 H 2.840 0.05 2 248 27 24 HIS HD2 H 6.993 0.05 1 249 27 24 HIS HE1 H 7.705 0.05 1 250 27 24 HIS C C 174.083 0.50 1 251 27 24 HIS CA C 54.753 0.50 1 252 27 24 HIS CB C 31.881 0.50 1 253 27 24 HIS CD2 C 120.713 0.50 1 254 27 24 HIS CE1 C 137.562 0.50 1 255 27 24 HIS N N 119.266 0.10 1 256 28 25 LEU H H 9.327 0.05 1 257 28 25 LEU HA H 5.206 0.05 1 258 28 25 LEU HB2 H 1.245 0.05 2 259 28 25 LEU HB3 H 1.874 0.05 2 260 28 25 LEU HG H 1.742 0.05 1 261 28 25 LEU HD1 H 0.799 0.05 2 262 28 25 LEU HD2 H 0.472 0.05 2 263 28 25 LEU C C 175.334 0.50 1 264 28 25 LEU CA C 53.171 0.50 1 265 28 25 LEU CB C 46.017 0.50 1 266 28 25 LEU CG C 26.299 0.50 1 267 28 25 LEU CD1 C 24.846 0.50 2 268 28 25 LEU CD2 C 25.756 0.50 2 269 28 25 LEU N N 128.190 0.10 1 270 29 26 HIS H H 10.290 0.05 1 271 29 26 HIS HA H 5.853 0.05 1 272 29 26 HIS HB2 H 3.106 0.05 2 273 29 26 HIS HB3 H 3.183 0.05 2 274 29 26 HIS HD2 H 7.067 0.05 1 275 29 26 HIS HE1 H 8.149 0.05 1 276 29 26 HIS C C 172.923 0.50 1 277 29 26 HIS CA C 54.771 0.50 1 278 29 26 HIS CB C 33.458 0.50 1 279 29 26 HIS CE1 C 136.954 0.50 1 280 29 26 HIS N N 127.677 0.10 1 281 30 27 GLY H H 8.139 0.05 1 282 30 27 GLY HA2 H 4.555 0.05 2 283 30 27 GLY HA3 H 3.893 0.05 2 284 30 27 GLY C C 171.943 0.50 1 285 30 27 GLY CA C 44.571 0.50 1 286 30 27 GLY N N 113.160 0.10 1 287 31 28 GLU H H 9.123 0.05 1 288 31 28 GLU HA H 4.439 0.05 1 289 31 28 GLU HB2 H 1.879 0.05 2 290 31 28 GLU HB3 H 1.678 0.05 2 291 31 28 GLU HG2 H 2.105 0.05 2 292 31 28 GLU HG3 H 2.104 0.05 2 293 31 28 GLU C C 175.805 0.50 1 294 31 28 GLU CA C 54.473 0.50 1 295 31 28 GLU CB C 32.363 0.50 1 296 31 28 GLU CG C 35.509 0.50 1 297 31 28 GLU N N 120.770 0.10 1 298 32 29 LYS H H 8.534 0.05 1 299 32 29 LYS HA H 4.025 0.05 1 300 32 29 LYS HB2 H 1.698 0.05 2 301 32 29 LYS HB3 H 1.698 0.05 2 302 32 29 LYS HG2 H 1.419 0.05 2 303 32 29 LYS HG3 H 1.320 0.05 2 304 32 29 LYS HD2 H 1.610 0.05 2 305 32 29 LYS HD3 H 1.610 0.05 2 306 32 29 LYS HE2 H 2.894 0.05 2 307 32 29 LYS HE3 H 2.894 0.05 2 308 32 29 LYS C C 177.819 0.50 1 309 32 29 LYS CA C 58.269 0.50 1 310 32 29 LYS CB C 31.874 0.50 1 311 32 29 LYS CG C 24.328 0.50 1 312 32 29 LYS CD C 28.859 0.50 1 313 32 29 LYS CE C 41.977 0.50 1 314 32 29 LYS N N 124.597 0.10 1 315 33 30 GLY H H 8.855 0.05 1 316 33 30 GLY HA2 H 3.690 0.05 2 317 33 30 GLY HA3 H 4.058 0.05 2 318 33 30 GLY C C 173.451 0.50 1 319 33 30 GLY CA C 45.072 0.50 1 320 33 30 GLY N N 112.481 0.10 1 321 34 31 LYS H H 7.743 0.05 1 322 34 31 LYS HA H 4.642 0.05 1 323 34 31 LYS HB2 H 1.662 0.05 2 324 34 31 LYS HB3 H 1.815 0.05 2 325 34 31 LYS HG2 H 1.294 0.05 2 326 34 31 LYS HG3 H 1.295 0.05 2 327 34 31 LYS HD2 H 1.470 0.05 2 328 34 31 LYS HD3 H 1.537 0.05 2 329 34 31 LYS HE2 H 2.815 0.05 2 330 34 31 LYS HE3 H 2.815 0.05 2 331 34 31 LYS C C 176.186 0.50 1 332 34 31 LYS CA C 54.265 0.50 1 333 34 31 LYS CB C 34.866 0.50 1 334 34 31 LYS CG C 24.271 0.50 1 335 34 31 LYS CD C 28.760 0.50 1 336 34 31 LYS CE C 41.924 0.50 1 337 34 31 LYS N N 119.731 0.10 1 338 35 32 LEU H H 8.756 0.05 1 339 35 32 LEU HA H 4.389 0.05 1 340 35 32 LEU HB2 H 1.569 0.05 2 341 35 32 LEU HB3 H 1.672 0.05 2 342 35 32 LEU HG H 1.641 0.05 1 343 35 32 LEU HD1 H 0.776 0.05 2 344 35 32 LEU HD2 H 0.869 0.05 2 345 35 32 LEU C C 177.491 0.50 1 346 35 32 LEU CA C 55.200 0.50 1 347 35 32 LEU CB C 42.022 0.50 1 348 35 32 LEU CG C 26.795 0.50 1 349 35 32 LEU CD1 C 23.165 0.50 2 350 35 32 LEU CD2 C 24.703 0.50 2 351 35 32 LEU N N 125.255 0.10 1 352 36 33 GLY H H 8.558 0.05 1 353 36 33 GLY HA2 H 3.787 0.05 2 354 36 33 GLY HA3 H 4.233 0.05 2 355 36 33 GLY C C 172.397 0.50 1 356 36 33 GLY CA C 44.812 0.50 1 357 36 33 GLY N N 112.190 0.10 1 358 37 34 GLN H H 8.523 0.05 1 359 37 34 GLN HA H 4.956 0.05 1 360 37 34 GLN HB2 H 1.626 0.05 2 361 37 34 GLN HB3 H 2.014 0.05 2 362 37 34 GLN HG2 H 1.808 0.05 2 363 37 34 GLN HG3 H 2.578 0.05 2 364 37 34 GLN HE21 H 6.711 0.05 2 365 37 34 GLN HE22 H 7.471 0.05 2 366 37 34 GLN C C 174.373 0.50 1 367 37 34 GLN CA C 53.004 0.50 1 368 37 34 GLN CB C 29.827 0.50 1 369 37 34 GLN CG C 32.882 0.50 1 370 37 34 GLN N N 120.566 0.10 1 371 37 34 GLN NE2 N 113.083 0.10 1 372 38 35 TYR H H 9.178 0.05 1 373 38 35 TYR HA H 5.312 0.05 1 374 38 35 TYR HB2 H 2.728 0.05 2 375 38 35 TYR HB3 H 3.124 0.05 2 376 38 35 TYR HD1 H 6.984 0.05 3 377 38 35 TYR HD2 H 6.984 0.05 3 378 38 35 TYR HE1 H 6.741 0.05 3 379 38 35 TYR HE2 H 6.741 0.05 3 380 38 35 TYR C C 175.697 0.50 1 381 38 35 TYR CA C 55.754 0.50 1 382 38 35 TYR CB C 42.509 0.50 1 383 38 35 TYR CD1 C 133.466 0.50 3 384 38 35 TYR CD2 C 133.466 0.50 3 385 38 35 TYR CE1 C 117.922 0.50 3 386 38 35 TYR CE2 C 117.922 0.50 3 387 38 35 TYR N N 119.458 0.10 1 388 39 36 ILE H H 9.377 0.05 1 389 39 36 ILE HA H 4.543 0.05 1 390 39 36 ILE HB H 2.323 0.05 1 391 39 36 ILE HG12 H 1.117 0.05 2 392 39 36 ILE HG13 H 1.309 0.05 2 393 39 36 ILE HG2 H 0.612 0.05 1 394 39 36 ILE HD1 H 0.363 0.05 1 395 39 36 ILE C C 175.660 0.50 1 396 39 36 ILE CA C 58.638 0.50 1 397 39 36 ILE CB C 34.914 0.50 1 398 39 36 ILE CG1 C 27.270 0.50 1 399 39 36 ILE CG2 C 19.191 0.50 1 400 39 36 ILE CD1 C 11.536 0.50 1 401 39 36 ILE N N 121.489 0.10 1 402 40 37 ARG H H 9.198 0.05 1 403 40 37 ARG HA H 4.315 0.05 1 404 40 37 ARG HB3 H 1.575 0.05 2 405 40 37 ARG HG2 H 1.360 0.05 2 406 40 37 ARG HD2 H 2.659 0.05 2 407 40 37 ARG HD3 H 2.970 0.05 2 408 40 37 ARG C C 175.098 0.50 1 409 40 37 ARG CA C 56.915 0.50 1 410 40 37 ARG CB C 31.459 0.50 1 411 40 37 ARG CG C 27.038 0.50 1 412 40 37 ARG CD C 42.501 0.50 1 413 40 37 ARG N N 129.668 0.10 1 414 41 38 LEU H H 7.256 0.05 1 415 41 38 LEU HA H 4.361 0.05 1 416 41 38 LEU HB2 H 1.233 0.05 2 417 41 38 LEU HB3 H 1.329 0.05 2 418 41 38 LEU HG H 1.222 0.05 1 419 41 38 LEU HD1 H 0.466 0.05 2 420 41 38 LEU HD2 H 0.638 0.05 2 421 41 38 LEU C C 174.101 0.50 1 422 41 38 LEU CA C 54.728 0.50 1 423 41 38 LEU CB C 45.040 0.50 1 424 41 38 LEU CG C 26.906 0.50 1 425 41 38 LEU CD1 C 24.259 0.50 2 426 41 38 LEU CD2 C 23.991 0.50 2 427 41 38 LEU N N 116.188 0.10 1 428 42 39 VAL H H 8.833 0.05 1 429 42 39 VAL HA H 4.285 0.05 1 430 42 39 VAL HB H 1.878 0.05 1 431 42 39 VAL HG1 H 0.538 0.05 2 432 42 39 VAL HG2 H 0.709 0.05 2 433 42 39 VAL C C 175.715 0.50 1 434 42 39 VAL CA C 61.802 0.50 1 435 42 39 VAL CB C 32.891 0.50 1 436 42 39 VAL CG1 C 21.236 0.50 2 437 42 39 VAL CG2 C 21.064 0.50 2 438 42 39 VAL N N 126.199 0.10 1 439 43 40 GLU H H 9.018 0.05 1 440 43 40 GLU HA H 4.284 0.05 1 441 43 40 GLU HB2 H 1.937 0.05 2 442 43 40 GLU HB3 H 2.007 0.05 2 443 43 40 GLU HG2 H 2.231 0.05 2 444 43 40 GLU HG3 H 2.438 0.05 2 445 43 40 GLU CA C 54.706 0.50 1 446 43 40 GLU CB C 27.816 0.50 1 447 43 40 GLU CG C 35.958 0.50 1 448 43 40 GLU N N 128.308 0.10 1 449 44 41 PRO HA H 4.528 0.05 1 450 44 41 PRO HB2 H 1.895 0.05 2 451 44 41 PRO HB3 H 2.328 0.05 2 452 44 41 PRO HG2 H 2.012 0.05 2 453 44 41 PRO HG3 H 2.117 0.05 2 454 44 41 PRO HD2 H 3.956 0.05 2 455 44 41 PRO HD3 H 3.656 0.05 2 456 44 41 PRO C C 178.398 0.50 1 457 44 41 PRO CA C 63.266 0.50 1 458 44 41 PRO CB C 31.431 0.50 1 459 44 41 PRO CG C 27.314 0.50 1 460 44 41 PRO CD C 50.668 0.50 1 461 45 42 GLY H H 9.467 0.05 1 462 45 42 GLY HA2 H 3.701 0.05 2 463 45 42 GLY HA3 H 4.050 0.05 2 464 45 42 GLY C C 173.648 0.50 1 465 45 42 GLY CA C 45.561 0.50 1 466 45 42 GLY N N 113.447 0.10 1 467 46 43 SER H H 7.522 0.05 1 468 46 43 SER HA H 4.713 0.05 1 469 46 43 SER HB2 H 4.013 0.05 2 470 46 43 SER HB3 H 4.351 0.05 2 471 46 43 SER HG H 6.403 0.05 1 472 46 43 SER CA C 57.146 0.50 1 473 46 43 SER CB C 64.398 0.50 1 474 46 43 SER N N 114.357 0.10 1 475 47 44 PRO HA H 4.340 0.05 1 476 47 44 PRO HB2 H 2.263 0.05 2 477 47 44 PRO HB3 H 3.139 0.05 2 478 47 44 PRO HG2 H 2.133 0.05 2 479 47 44 PRO HG3 H 2.433 0.05 2 480 47 44 PRO HD2 H 3.542 0.05 2 481 47 44 PRO HD3 H 3.795 0.05 2 482 47 44 PRO C C 180.066 0.50 1 483 47 44 PRO CA C 65.846 0.50 1 484 47 44 PRO CB C 32.881 0.50 1 485 47 44 PRO CG C 28.330 0.50 1 486 47 44 PRO CD C 50.132 0.50 1 487 48 45 ALA H H 8.291 0.05 1 488 48 45 ALA HA H 3.814 0.05 1 489 48 45 ALA HB H 1.436 0.05 1 490 48 45 ALA C C 177.106 0.50 1 491 48 45 ALA CA C 55.153 0.50 1 492 48 45 ALA CB C 20.146 0.50 1 493 48 45 ALA N N 117.519 0.10 1 494 49 46 GLU H H 8.094 0.05 1 495 49 46 GLU HA H 3.869 0.05 1 496 49 46 GLU HB2 H 2.058 0.05 2 497 49 46 GLU HB3 H 2.059 0.05 2 498 49 46 GLU HG2 H 2.074 0.05 2 499 49 46 GLU HG3 H 2.203 0.05 2 500 49 46 GLU C C 181.226 0.50 1 501 49 46 GLU CA C 59.224 0.50 1 502 49 46 GLU CB C 29.760 0.50 1 503 49 46 GLU CG C 36.918 0.50 1 504 49 46 GLU N N 120.456 0.10 1 505 50 47 LYS H H 8.357 0.05 1 506 50 47 LYS HA H 3.967 0.05 1 507 50 47 LYS HB2 H 1.900 0.05 2 508 50 47 LYS HB3 H 1.901 0.05 2 509 50 47 LYS HG2 H 1.449 0.05 2 510 50 47 LYS HG3 H 1.510 0.05 2 511 50 47 LYS HD2 H 1.611 0.05 2 512 50 47 LYS HD3 H 1.611 0.05 2 513 50 47 LYS HE2 H 2.881 0.05 2 514 50 47 LYS HE3 H 2.881 0.05 2 515 50 47 LYS C C 177.623 0.50 1 516 50 47 LYS CA C 58.783 0.50 1 517 50 47 LYS CB C 31.847 0.50 1 518 50 47 LYS CG C 25.224 0.50 1 519 50 47 LYS CD C 28.855 0.50 1 520 50 47 LYS CE C 42.008 0.50 1 521 50 47 LYS N N 121.041 0.10 1 522 51 48 ALA H H 7.724 0.05 1 523 51 48 ALA HA H 4.337 0.05 1 524 51 48 ALA HB H 1.361 0.05 1 525 51 48 ALA C C 177.655 0.50 1 526 51 48 ALA CA C 52.161 0.50 1 527 51 48 ALA CB C 20.729 0.50 1 528 51 48 ALA N N 117.268 0.10 1 529 52 49 GLY H H 7.552 0.05 1 530 52 49 GLY HA2 H 3.691 0.05 2 531 52 49 GLY HA3 H 4.245 0.05 2 532 52 49 GLY C C 174.931 0.50 1 533 52 49 GLY CA C 45.068 0.50 1 534 52 49 GLY N N 103.239 0.10 1 535 53 50 LEU H H 7.403 0.05 1 536 53 50 LEU HA H 3.876 0.05 1 537 53 50 LEU HB2 H 1.062 0.05 2 538 53 50 LEU HB3 H 1.201 0.05 2 539 53 50 LEU HG H 1.331 0.05 1 540 53 50 LEU HD1 H 0.331 0.05 2 541 53 50 LEU HD2 H 0.349 0.05 2 542 53 50 LEU C C 174.899 0.50 1 543 53 50 LEU CA C 55.206 0.50 1 544 53 50 LEU CB C 43.550 0.50 1 545 53 50 LEU CG C 26.367 0.50 1 546 53 50 LEU CD1 C 25.267 0.50 2 547 53 50 LEU CD2 C 24.765 0.50 2 548 53 50 LEU N N 120.997 0.10 1 549 54 51 LEU H H 8.535 0.05 1 550 54 51 LEU HA H 4.542 0.05 1 551 54 51 LEU HB2 H 1.187 0.05 2 552 54 51 LEU HB3 H 1.761 0.05 2 553 54 51 LEU HG H 1.436 0.05 1 554 54 51 LEU HD1 H 0.787 0.05 2 555 54 51 LEU HD2 H 0.821 0.05 2 556 54 51 LEU C C 176.168 0.50 1 557 54 51 LEU CA C 52.995 0.50 1 558 54 51 LEU CB C 45.607 0.50 1 559 54 51 LEU CG C 25.747 0.50 1 560 54 51 LEU CD1 C 22.892 0.50 2 561 54 51 LEU CD2 C 25.249 0.50 2 562 54 51 LEU N N 122.996 0.10 1 563 55 52 ALA H H 8.555 0.05 1 564 55 52 ALA HA H 3.805 0.05 1 565 55 52 ALA HB H 1.286 0.05 1 566 55 52 ALA C C 179.341 0.50 1 567 55 52 ALA CA C 53.015 0.50 1 568 55 52 ALA CB C 17.146 0.50 1 569 55 52 ALA N N 122.344 0.10 1 570 56 53 GLY H H 9.495 0.05 1 571 56 53 GLY HA2 H 3.663 0.05 2 572 56 53 GLY HA3 H 4.378 0.05 2 573 56 53 GLY C C 174.482 0.50 1 574 56 53 GLY CA C 44.184 0.50 1 575 56 53 GLY N N 112.777 0.10 1 576 57 54 ASP H H 7.976 0.05 1 577 57 54 ASP HA H 4.575 0.05 1 578 57 54 ASP HB2 H 2.630 0.05 2 579 57 54 ASP HB3 H 2.032 0.05 2 580 57 54 ASP C C 174.582 0.50 1 581 57 54 ASP CA C 55.324 0.50 1 582 57 54 ASP CB C 41.985 0.50 1 583 57 54 ASP N N 122.340 0.10 1 584 58 55 ARG H H 8.610 0.05 1 585 58 55 ARG HA H 4.275 0.05 1 586 58 55 ARG HB2 H 1.421 0.05 2 587 58 55 ARG HB3 H 1.593 0.05 2 588 58 55 ARG HG2 H 1.327 0.05 2 589 58 55 ARG HD2 H 3.083 0.05 2 590 58 55 ARG HD3 H 3.083 0.05 2 591 58 55 ARG C C 175.555 0.50 1 592 58 55 ARG CA C 54.714 0.50 1 593 58 55 ARG CB C 32.425 0.50 1 594 58 55 ARG CD C 43.100 0.50 1 595 58 55 ARG N N 121.851 0.10 1 596 59 56 LEU H H 8.143 0.05 1 597 59 56 LEU HA H 4.106 0.05 1 598 59 56 LEU HB2 H 0.902 0.05 2 599 59 56 LEU HB3 H 1.430 0.05 2 600 59 56 LEU HG H 1.129 0.05 1 601 59 56 LEU HD1 H 0.609 0.05 2 602 59 56 LEU HD2 H 0.500 0.05 2 603 59 56 LEU C C 174.627 0.50 1 604 59 56 LEU CA C 55.236 0.50 1 605 59 56 LEU CB C 43.028 0.50 1 606 59 56 LEU CG C 27.768 0.50 1 607 59 56 LEU CD1 C 25.114 0.50 2 608 59 56 LEU CD2 C 26.767 0.50 2 609 59 56 LEU N N 126.363 0.10 1 610 60 57 VAL H H 8.830 0.05 1 611 60 57 VAL HA H 3.983 0.05 1 612 60 57 VAL HB H 1.453 0.05 1 613 60 57 VAL HG1 H 0.645 0.05 2 614 60 57 VAL HG2 H 0.803 0.05 2 615 60 57 VAL CA C 63.831 0.50 1 616 60 57 VAL CB C 33.328 0.50 1 617 60 57 VAL CG1 C 20.682 0.50 2 618 60 57 VAL CG2 C 21.171 0.50 2 619 60 57 VAL N N 124.045 0.10 1 620 61 58 GLU H H 7.392 0.05 1 621 61 58 GLU HA H 5.247 0.05 1 622 61 58 GLU HB2 H 1.368 0.05 2 623 61 58 GLU HB3 H 1.765 0.05 2 624 61 58 GLU HG2 H 2.019 0.05 2 625 61 58 GLU C C 175.760 0.50 1 626 61 58 GLU CA C 54.229 0.50 1 627 61 58 GLU CB C 34.470 0.50 1 628 61 58 GLU N N 112.667 0.10 1 629 62 59 VAL H H 8.380 0.05 1 630 62 59 VAL HA H 4.371 0.05 1 631 62 59 VAL HB H 1.674 0.05 1 632 62 59 VAL HG1 H 0.541 0.05 2 633 62 59 VAL HG2 H 0.704 0.05 2 634 62 59 VAL C C 175.624 0.50 1 635 62 59 VAL CA C 60.751 0.50 1 636 62 59 VAL CB C 33.419 0.50 1 637 62 59 VAL CG1 C 20.720 0.50 2 638 62 59 VAL CG2 C 21.687 0.50 2 639 62 59 VAL N N 118.225 0.10 1 640 63 60 ASN H H 9.930 0.05 1 641 63 60 ASN HA H 4.239 0.05 1 642 63 60 ASN HB2 H 2.702 0.05 2 643 63 60 ASN HB3 H 3.153 0.05 2 644 63 60 ASN HD21 H 6.695 0.05 2 645 63 60 ASN HD22 H 7.786 0.05 2 646 63 60 ASN C C 175.094 0.50 1 647 63 60 ASN CA C 53.686 0.50 1 648 63 60 ASN CB C 36.478 0.50 1 649 63 60 ASN N N 129.457 0.10 1 650 63 60 ASN ND2 N 110.050 0.10 1 651 64 61 GLY H H 9.290 0.05 1 652 64 61 GLY HA2 H 3.684 0.05 2 653 64 61 GLY HA3 H 3.936 0.05 2 654 64 61 GLY C C 173.319 0.50 1 655 64 61 GLY CA C 45.111 0.50 1 656 64 61 GLY N N 103.246 0.10 1 657 65 62 GLU H H 7.565 0.05 1 658 65 62 GLU HA H 4.544 0.05 1 659 65 62 GLU HB2 H 1.802 0.05 2 660 65 62 GLU HB3 H 1.802 0.05 2 661 65 62 GLU HG2 H 2.063 0.05 2 662 65 62 GLU HG3 H 2.174 0.05 2 663 65 62 GLU C C 175.098 0.50 1 664 65 62 GLU CA C 53.736 0.50 1 665 65 62 GLU CB C 30.595 0.50 1 666 65 62 GLU CG C 35.663 0.50 1 667 65 62 GLU N N 119.126 0.10 1 668 66 63 ASN H H 8.960 0.05 1 669 66 63 ASN HA H 4.731 0.05 1 670 66 63 ASN HB2 H 2.653 0.05 2 671 66 63 ASN HB3 H 2.650 0.05 2 672 66 63 ASN HD21 H 8.714 0.05 2 673 66 63 ASN C C 176.386 0.50 1 674 66 63 ASN CA C 55.267 0.50 1 675 66 63 ASN CB C 39.512 0.50 1 676 66 63 ASN N N 123.554 0.10 1 677 66 63 ASN ND2 N 120.450 0.10 1 678 67 64 VAL H H 8.240 0.05 1 679 67 64 VAL HA H 4.567 0.05 1 680 67 64 VAL HB H 2.578 0.05 1 681 67 64 VAL HG1 H 0.281 0.05 2 682 67 64 VAL HG2 H 0.713 0.05 2 683 67 64 VAL C C 177.518 0.50 1 684 67 64 VAL CA C 59.860 0.50 1 685 67 64 VAL CB C 31.309 0.50 1 686 67 64 VAL CG1 C 17.976 0.50 2 687 67 64 VAL CG2 C 20.696 0.50 2 688 67 64 VAL N N 117.681 0.10 1 689 68 65 GLU H H 8.579 0.05 1 690 68 65 GLU HA H 3.924 0.05 1 691 68 65 GLU HB2 H 2.107 0.05 2 692 68 65 GLU HB3 H 2.281 0.05 2 693 68 65 GLU HG2 H 2.747 0.05 2 694 68 65 GLU HG3 H 2.094 0.05 2 695 68 65 GLU C C 177.582 0.50 1 696 68 65 GLU CA C 60.042 0.50 1 697 68 65 GLU CB C 30.867 0.50 1 698 68 65 GLU CG C 39.988 0.50 1 699 68 65 GLU N N 122.692 0.10 1 700 69 66 LYS H H 8.743 0.05 1 701 69 66 LYS HA H 4.518 0.05 1 702 69 66 LYS HB2 H 1.561 0.05 2 703 69 66 LYS HB3 H 2.015 0.05 2 704 69 66 LYS HG2 H 1.249 0.05 2 705 69 66 LYS HG3 H 1.347 0.05 2 706 69 66 LYS HD2 H 1.591 0.05 2 707 69 66 LYS HD3 H 1.544 0.05 2 708 69 66 LYS C C 176.553 0.50 1 709 69 66 LYS CA C 54.763 0.50 1 710 69 66 LYS CB C 31.805 0.50 1 711 69 66 LYS CG C 24.753 0.50 1 712 69 66 LYS CD C 28.800 0.50 1 713 69 66 LYS CE C 42.008 0.50 1 714 69 66 LYS N N 114.612 0.10 1 715 70 67 GLU H H 6.975 0.05 1 716 70 67 GLU HA H 4.366 0.05 1 717 70 67 GLU HB2 H 1.688 0.05 2 718 70 67 GLU HB3 H 2.125 0.05 2 719 70 67 GLU HG2 H 1.996 0.05 2 720 70 67 GLU HG3 H 2.291 0.05 2 721 70 67 GLU C C 176.404 0.50 1 722 70 67 GLU CA C 56.249 0.50 1 723 70 67 GLU CB C 31.382 0.50 1 724 70 67 GLU CG C 37.448 0.50 1 725 70 67 GLU N N 119.969 0.10 1 726 71 68 THR H H 8.671 0.05 1 727 71 68 THR HA H 4.282 0.05 1 728 71 68 THR HB H 4.731 0.05 1 729 71 68 THR HG1 H 5.528 0.05 1 730 71 68 THR HG2 H 1.256 0.05 1 731 71 68 THR C C 174.855 0.50 1 732 71 68 THR CA C 60.333 0.50 1 733 71 68 THR CB C 71.349 0.50 1 734 71 68 THR CG2 C 21.601 0.50 1 735 71 68 THR N N 110.273 0.10 1 736 72 69 HIS H H 8.816 0.05 1 737 72 69 HIS HA H 3.553 0.05 1 738 72 69 HIS HB2 H 3.000 0.05 2 739 72 69 HIS HB3 H 3.061 0.05 2 740 72 69 HIS HD2 H 6.453 0.05 1 741 72 69 HIS HE1 H 7.468 0.05 1 742 72 69 HIS C C 176.331 0.50 1 743 72 69 HIS CA C 60.813 0.50 1 744 72 69 HIS CB C 28.810 0.50 1 745 72 69 HIS CE1 C 137.702 0.50 1 746 72 69 HIS N N 119.968 0.10 1 747 73 70 GLN H H 8.626 0.05 1 748 73 70 GLN HA H 3.821 0.05 1 749 73 70 GLN HB2 H 1.935 0.05 2 750 73 70 GLN HB3 H 2.048 0.05 2 751 73 70 GLN HG2 H 2.488 0.05 2 752 73 70 GLN HG3 H 2.424 0.05 2 753 73 70 GLN HE21 H 6.750 0.05 2 754 73 70 GLN HE22 H 7.248 0.05 2 755 73 70 GLN C C 179.103 0.50 1 756 73 70 GLN CA C 58.770 0.50 1 757 73 70 GLN CB C 27.836 0.50 1 758 73 70 GLN CG C 33.864 0.50 1 759 73 70 GLN N N 114.321 0.10 1 760 73 70 GLN NE2 N 112.189 0.10 1 761 74 71 GLN H H 7.695 0.05 1 762 74 71 GLN HA H 3.899 0.05 1 763 74 71 GLN HB2 H 1.955 0.05 2 764 74 71 GLN HG2 H 2.344 0.05 2 765 74 71 GLN HG3 H 2.306 0.05 2 766 74 71 GLN HE21 H 6.726 0.05 2 767 74 71 GLN HE22 H 7.386 0.05 2 768 74 71 GLN C C 179.352 0.50 1 769 74 71 GLN CA C 58.766 0.50 1 770 74 71 GLN CB C 28.701 0.50 1 771 74 71 GLN CG C 34.899 0.50 1 772 74 71 GLN N N 120.108 0.10 1 773 74 71 GLN NE2 N 111.209 0.10 1 774 75 72 VAL H H 8.219 0.05 1 775 75 72 VAL HA H 3.282 0.05 1 776 75 72 VAL HB H 1.803 0.05 1 777 75 72 VAL HG1 H 0.630 0.05 2 778 75 72 VAL HG2 H 0.955 0.05 2 779 75 72 VAL C C 177.727 0.50 1 780 75 72 VAL CA C 67.876 0.50 1 781 75 72 VAL CB C 30.827 0.50 1 782 75 72 VAL CG1 C 23.214 0.50 2 783 75 72 VAL CG2 C 23.719 0.50 2 784 75 72 VAL N N 121.568 0.10 1 785 76 73 VAL H H 8.412 0.05 1 786 76 73 VAL HA H 3.118 0.05 1 787 76 73 VAL HB H 1.876 0.05 1 788 76 73 VAL HG1 H 0.447 0.05 2 789 76 73 VAL HG2 H 0.766 0.05 2 790 76 73 VAL C C 178.072 0.50 1 791 76 73 VAL CA C 67.384 0.50 1 792 76 73 VAL CB C 31.370 0.50 1 793 76 73 VAL CG1 C 23.529 0.50 2 794 76 73 VAL CG2 C 21.177 0.50 2 795 76 73 VAL N N 119.965 0.10 1 796 77 74 SER H H 8.079 0.05 1 797 77 74 SER HA H 3.993 0.05 1 798 77 74 SER HB2 H 3.842 0.05 2 799 77 74 SER HB3 H 3.900 0.05 2 800 77 74 SER C C 177.038 0.50 1 801 77 74 SER CA C 62.262 0.50 1 802 77 74 SER CB C 62.275 0.50 1 803 77 74 SER N N 113.752 0.10 1 804 78 75 ARG H H 7.671 0.05 1 805 78 75 ARG HA H 3.965 0.05 1 806 78 75 ARG HB2 H 1.617 0.05 2 807 78 75 ARG HB3 H 1.879 0.05 2 808 78 75 ARG HG2 H 1.487 0.05 2 809 78 75 ARG HG3 H 1.783 0.05 2 810 78 75 ARG HD2 H 2.617 0.05 2 811 78 75 ARG HD3 H 2.926 0.05 2 812 78 75 ARG HE H 9.578 0.05 1 813 78 75 ARG HH11 H 6.785 0.05 2 814 78 75 ARG HH12 H 6.785 0.05 2 815 78 75 ARG HH21 H 6.443 0.05 2 816 78 75 ARG HH22 H 6.443 0.05 2 817 78 75 ARG C C 179.352 0.50 1 818 78 75 ARG CA C 59.252 0.50 1 819 78 75 ARG CB C 30.790 0.50 1 820 78 75 ARG CG C 27.789 0.50 1 821 78 75 ARG CD C 43.540 0.50 1 822 78 75 ARG N N 120.883 0.10 1 823 78 75 ARG NE N 85.02 0.10 1 824 79 76 ILE H H 7.947 0.05 1 825 79 76 ILE HA H 3.470 0.05 1 826 79 76 ILE HB H 1.813 0.05 1 827 79 76 ILE HG12 H 0.688 0.05 2 828 79 76 ILE HG13 H 1.850 0.05 2 829 79 76 ILE HG2 H 0.839 0.05 1 830 79 76 ILE HD1 H 0.683 0.05 1 831 79 76 ILE C C 178.670 0.50 1 832 79 76 ILE CA C 65.299 0.50 1 833 79 76 ILE CB C 37.464 0.50 1 834 79 76 ILE CG1 C 29.822 0.50 1 835 79 76 ILE CG2 C 17.677 0.50 1 836 79 76 ILE CD1 C 13.627 0.50 1 837 79 76 ILE N N 118.977 0.10 1 838 80 77 ARG H H 8.626 0.05 1 839 80 77 ARG HA H 4.078 0.05 1 840 80 77 ARG HB2 H 1.694 0.05 2 841 80 77 ARG HB3 H 1.804 0.05 2 842 80 77 ARG HG2 H 1.776 0.05 2 843 80 77 ARG HG3 H 1.572 0.05 2 844 80 77 ARG HD2 H 2.996 0.05 2 845 80 77 ARG HD3 H 2.996 0.05 2 846 80 77 ARG C C 177.587 0.50 1 847 80 77 ARG CA C 59.267 0.50 1 848 80 77 ARG CB C 29.871 0.50 1 849 80 77 ARG CG C 28.288 0.50 1 850 80 77 ARG CD C 43.520 0.50 1 851 80 77 ARG N N 119.197 0.10 1 852 81 78 ALA H H 7.569 0.05 1 853 81 78 ALA HA H 4.065 0.05 1 854 81 78 ALA HB H 1.394 0.05 1 855 81 78 ALA C C 177.945 0.50 1 856 81 78 ALA CA C 53.214 0.50 1 857 81 78 ALA CB C 18.517 0.50 1 858 81 78 ALA N N 119.014 0.10 1 859 82 79 ALA H H 7.115 0.05 1 860 82 79 ALA HA H 4.273 0.05 1 861 82 79 ALA HB H 1.519 0.05 1 862 82 79 ALA C C 177.427 0.50 1 863 82 79 ALA CA C 51.901 0.50 1 864 82 79 ALA CB C 18.111 0.50 1 865 82 79 ALA N N 120.835 0.10 1 866 83 80 LEU H H 8.294 0.05 1 867 83 80 LEU HA H 4.057 0.05 1 868 83 80 LEU HB2 H 1.470 0.05 2 869 83 80 LEU HB3 H 1.785 0.05 2 870 83 80 LEU HG H 1.603 0.05 1 871 83 80 LEU HD1 H 0.819 0.05 2 872 83 80 LEU HD2 H 0.877 0.05 2 873 83 80 LEU C C 177.409 0.50 1 874 83 80 LEU CA C 56.741 0.50 1 875 83 80 LEU CB C 40.740 0.50 1 876 83 80 LEU CG C 26.740 0.50 1 877 83 80 LEU CD1 C 23.138 0.50 2 878 83 80 LEU CD2 C 24.458 0.50 2 879 83 80 LEU N N 121.263 0.10 1 880 84 81 ASN H H 8.640 0.05 1 881 84 81 ASN HA H 4.553 0.05 1 882 84 81 ASN HB2 H 2.854 0.05 2 883 84 81 ASN HB3 H 2.855 0.05 2 884 84 81 ASN HD21 H 6.948 0.05 2 885 84 81 ASN HD22 H 7.639 0.05 2 886 84 81 ASN C C 173.694 0.50 1 887 84 81 ASN CA C 54.743 0.50 1 888 84 81 ASN CB C 39.481 0.50 1 889 84 81 ASN N N 115.770 0.10 1 890 84 81 ASN ND2 N 113.808 0.10 1 891 85 82 ALA H H 7.873 0.05 1 892 85 82 ALA HA H 5.087 0.05 1 893 85 82 ALA HB H 1.351 0.05 1 894 85 82 ALA C C 175.479 0.50 1 895 85 82 ALA CA C 52.153 0.50 1 896 85 82 ALA CB C 21.567 0.50 1 897 85 82 ALA N N 124.521 0.10 1 898 86 83 VAL H H 8.375 0.05 1 899 86 83 VAL HA H 4.598 0.05 1 900 86 83 VAL HB H 1.871 0.05 1 901 86 83 VAL HG1 H 0.327 0.05 2 902 86 83 VAL HG2 H 0.724 0.05 2 903 86 83 VAL C C 171.617 0.50 1 904 86 83 VAL CA C 60.246 0.50 1 905 86 83 VAL CB C 34.936 0.50 1 906 86 83 VAL CG1 C 19.728 0.50 2 907 86 83 VAL CG2 C 22.156 0.50 2 908 86 83 VAL N N 116.035 0.10 1 909 87 84 ARG H H 8.364 0.05 1 910 87 84 ARG HA H 5.124 0.05 1 911 87 84 ARG HB2 H 1.508 0.05 2 912 87 84 ARG HB3 H 1.750 0.05 2 913 87 84 ARG HD2 H 3.037 0.05 2 914 87 84 ARG C C 175.443 0.50 1 915 87 84 ARG CA C 53.954 0.50 1 916 87 84 ARG CB C 31.368 0.50 1 917 87 84 ARG CD C 43.516 0.50 1 918 87 84 ARG N N 125.113 0.10 1 919 88 85 LEU H H 9.182 0.05 1 920 88 85 LEU HA H 5.019 0.05 1 921 88 85 LEU HB2 H 0.915 0.05 2 922 88 85 LEU HB3 H 1.432 0.05 2 923 88 85 LEU HG H 1.331 0.05 1 924 88 85 LEU HD1 H 0.664 0.05 2 925 88 85 LEU HD2 H 0.267 0.05 2 926 88 85 LEU C C 173.992 0.50 1 927 88 85 LEU CA C 52.189 0.50 1 928 88 85 LEU CB C 43.415 0.50 1 929 88 85 LEU CG C 26.272 0.50 1 930 88 85 LEU CD1 C 24.289 0.50 2 931 88 85 LEU CD2 C 26.309 0.50 2 932 88 85 LEU N N 125.068 0.10 1 933 89 86 LEU H H 8.591 0.05 1 934 89 86 LEU HA H 5.227 0.05 1 935 89 86 LEU HB2 H 1.416 0.05 2 936 89 86 LEU HB3 H 1.592 0.05 2 937 89 86 LEU HG H 1.031 0.05 1 938 89 86 LEU HD1 H 0.622 0.05 2 939 89 86 LEU HD2 H 0.472 0.05 2 940 89 86 LEU C C 175.769 0.50 1 941 89 86 LEU CA C 53.724 0.50 1 942 89 86 LEU CB C 42.546 0.50 1 943 89 86 LEU CG C 27.291 0.50 1 944 89 86 LEU CD1 C 23.706 0.50 2 945 89 86 LEU CD2 C 25.752 0.50 2 946 89 86 LEU N N 127.397 0.10 1 947 90 87 VAL H H 9.062 0.05 1 948 90 87 VAL HA H 5.445 0.05 1 949 90 87 VAL HB H 1.763 0.05 1 950 90 87 VAL HG1 H 0.501 0.05 2 951 90 87 VAL HG2 H 0.699 0.05 2 952 90 87 VAL C C 174.200 0.50 1 953 90 87 VAL CA C 58.126 0.50 1 954 90 87 VAL CB C 36.971 0.50 1 955 90 87 VAL CG1 C 21.191 0.50 2 956 90 87 VAL CG2 C 17.662 0.50 2 957 90 87 VAL N N 120.166 0.10 1 958 91 88 VAL H H 8.121 0.05 1 959 91 88 VAL HA H 4.794 0.05 1 960 91 88 VAL HB H 1.743 0.05 1 961 91 88 VAL HG1 H 0.761 0.05 2 962 91 88 VAL HG2 H 0.843 0.05 2 963 91 88 VAL C C 174.210 0.50 1 964 91 88 VAL CA C 59.026 0.50 1 965 91 88 VAL CB C 35.509 0.50 1 966 91 88 VAL CG1 C 20.692 0.50 2 967 91 88 VAL CG2 C 19.693 0.50 2 968 91 88 VAL N N 111.939 0.10 1 969 92 89 ASP H H 7.857 0.05 1 970 92 89 ASP HA H 4.994 0.05 1 971 92 89 ASP HB2 H 2.403 0.05 2 972 92 89 ASP HB3 H 3.044 0.05 2 973 92 89 ASP CA C 53.200 0.50 1 974 92 89 ASP CB C 39.975 0.50 1 975 92 89 ASP N N 126.604 0.10 1 976 93 90 PRO HA H 4.437 0.05 1 977 93 90 PRO HB2 H 1.966 0.05 2 978 93 90 PRO HB3 H 2.432 0.05 2 979 93 90 PRO HG2 H 2.167 0.05 2 980 93 90 PRO HG3 H 2.120 0.05 2 981 93 90 PRO HD2 H 3.830 0.05 2 982 93 90 PRO HD3 H 3.895 0.05 2 983 93 90 PRO C C 179.468 0.50 1 984 93 90 PRO CA C 66.369 0.50 1 985 93 90 PRO CB C 32.372 0.50 1 986 93 90 PRO CG C 27.795 0.50 1 987 93 90 PRO CD C 50.628 0.50 1 988 94 91 GLU H H 8.185 0.05 1 989 94 91 GLU HA H 4.079 0.05 1 990 94 91 GLU HB2 H 2.026 0.05 2 991 94 91 GLU HB3 H 2.026 0.05 2 992 94 91 GLU HG2 H 2.217 0.05 2 993 94 91 GLU HG3 H 2.217 0.05 2 994 94 91 GLU C C 179.450 0.50 1 995 94 91 GLU CA C 59.302 0.50 1 996 94 91 GLU CB C 28.833 0.50 1 997 94 91 GLU CG C 36.427 0.50 1 998 94 91 GLU N N 119.397 0.10 1 999 95 92 THR H H 8.387 0.05 1 1000 95 92 THR HA H 3.761 0.05 1 1001 95 92 THR HG2 H 0.860 0.05 1 1002 95 92 THR C C 175.931 0.50 1 1003 95 92 THR CA C 65.877 0.50 1 1004 95 92 THR CB C 67.036 0.50 1 1005 95 92 THR CG2 C 21.718 0.50 1 1006 95 92 THR N N 120.938 0.10 1 1007 96 93 ASP H H 8.462 0.05 1 1008 96 93 ASP HA H 4.262 0.05 1 1009 96 93 ASP HB2 H 2.747 0.05 2 1010 96 93 ASP HB3 H 2.747 0.05 2 1011 96 93 ASP C C 178.452 0.50 1 1012 96 93 ASP CA C 56.244 0.50 1 1013 96 93 ASP CB C 41.033 0.50 1 1014 96 93 ASP N N 120.544 0.10 1 1015 97 94 GLU H H 7.725 0.05 1 1016 97 94 GLU HA H 3.894 0.05 1 1017 97 94 GLU HB2 H 2.046 0.05 2 1018 97 94 GLU HB3 H 2.077 0.05 2 1019 97 94 GLU HG2 H 2.313 0.05 2 1020 97 94 GLU HG3 H 2.163 0.05 2 1021 97 94 GLU C C 178.833 0.50 1 1022 97 94 GLU CA C 59.252 0.50 1 1023 97 94 GLU CB C 29.283 0.50 1 1024 97 94 GLU CG C 35.917 0.50 1 1025 97 94 GLU N N 117.133 0.10 1 1026 98 95 GLN H H 7.770 0.05 1 1027 98 95 GLN HA H 4.017 0.05 1 1028 98 95 GLN HB2 H 1.979 0.05 2 1029 98 95 GLN HB3 H 2.125 0.05 2 1030 98 95 GLN HG2 H 2.392 0.05 2 1031 98 95 GLN HG3 H 2.392 0.05 2 1032 98 95 GLN HE21 H 6.854 0.05 2 1033 98 95 GLN HE22 H 7.360 0.05 2 1034 98 95 GLN C C 178.799 0.50 1 1035 98 95 GLN CA C 58.287 0.50 1 1036 98 95 GLN CB C 27.844 0.50 1 1037 98 95 GLN CG C 33.371 0.50 1 1038 98 95 GLN N N 118.645 0.10 1 1039 98 95 GLN NE2 N 111.742 0.10 1 1040 99 96 LEU H H 8.608 0.05 1 1041 99 96 LEU HA H 3.957 0.05 1 1042 99 96 LEU HB2 H 1.476 0.05 2 1043 99 96 LEU HB3 H 1.866 0.05 2 1044 99 96 LEU HG H 1.836 0.05 1 1045 99 96 LEU HD1 H 0.656 0.05 2 1046 99 96 LEU HD2 H 0.686 0.05 2 1047 99 96 LEU C C 179.667 0.50 1 1048 99 96 LEU CA C 57.792 0.50 1 1049 99 96 LEU CB C 39.926 0.50 1 1050 99 96 LEU CG C 26.280 0.50 1 1051 99 96 LEU CD1 C 26.280 0.50 2 1052 99 96 LEU CD2 C 21.752 0.50 2 1053 99 96 LEU N N 119.110 0.10 1 1054 100 97 GLN H H 8.234 0.05 1 1055 100 97 GLN HA H 4.035 0.05 1 1056 100 97 GLN HB2 H 2.086 0.05 2 1057 100 97 GLN HB3 H 2.086 0.05 2 1058 100 97 GLN HG2 H 2.358 0.05 2 1059 100 97 GLN HG3 H 2.446 0.05 2 1060 100 97 GLN HE21 H 6.940 0.05 2 1061 100 97 GLN HE22 H 7.631 0.05 2 1062 100 97 GLN C C 179.787 0.50 1 1063 100 97 GLN CA C 58.304 0.50 1 1064 100 97 GLN CB C 27.761 0.50 1 1065 100 97 GLN CG C 33.670 0.50 1 1066 100 97 GLN N N 118.449 0.10 1 1067 100 97 GLN NE2 N 113.662 0.10 1 1068 101 98 LYS H H 7.828 0.05 1 1069 101 98 LYS HA H 3.977 0.05 1 1070 101 98 LYS HB2 H 1.869 0.05 2 1071 101 98 LYS HB3 H 1.869 0.05 2 1072 101 98 LYS HG2 H 1.393 0.05 2 1073 101 98 LYS HG3 H 1.571 0.05 2 1074 101 98 LYS HD2 H 1.613 0.05 2 1075 101 98 LYS HD3 H 1.613 0.05 2 1076 101 98 LYS HE2 H 2.894 0.05 2 1077 101 98 LYS C C 178.543 0.50 1 1078 101 98 LYS CA C 58.785 0.50 1 1079 101 98 LYS CB C 31.883 0.50 1 1080 101 98 LYS CG C 25.151 0.50 1 1081 101 98 LYS CD C 28.893 0.50 1 1082 101 98 LYS CE C 42.008 0.50 1 1083 101 98 LYS N N 120.180 0.10 1 1084 102 99 LEU H H 7.566 0.05 1 1085 102 99 LEU HA H 4.200 0.05 1 1086 102 99 LEU HB2 H 1.562 0.05 2 1087 102 99 LEU HB3 H 1.741 0.05 2 1088 102 99 LEU HG H 1.765 0.05 1 1089 102 99 LEU HD1 H 0.823 0.05 2 1090 102 99 LEU HD2 H 0.811 0.05 2 1091 102 99 LEU C C 177.569 0.50 1 1092 102 99 LEU CA C 55.217 0.50 1 1093 102 99 LEU CB C 43.026 0.50 1 1094 102 99 LEU CG C 26.283 0.50 1 1095 102 99 LEU CD1 C 25.171 0.50 2 1096 102 99 LEU CD2 C 22.202 0.50 2 1097 102 99 LEU N N 117.630 0.10 1 1098 103 100 GLY H H 7.876 0.05 1 1099 103 100 GLY HA2 H 3.799 0.05 2 1100 103 100 GLY HA3 H 3.900 0.05 2 1101 103 100 GLY C C 174.645 0.50 1 1102 103 100 GLY CA C 45.653 0.50 1 1103 103 100 GLY N N 108.792 0.10 1 1104 104 101 VAL H H 7.764 0.05 1 1105 104 101 VAL HA H 3.886 0.05 1 1106 104 101 VAL HB H 1.842 0.05 1 1107 104 101 VAL HG1 H 0.852 0.05 2 1108 104 101 VAL HG2 H 0.792 0.05 2 1109 104 101 VAL C C 175.370 0.50 1 1110 104 101 VAL CA C 61.915 0.50 1 1111 104 101 VAL CB C 32.873 0.50 1 1112 104 101 VAL CG1 C 21.156 0.50 2 1113 104 101 VAL CG2 C 21.187 0.50 2 1114 104 101 VAL N N 120.385 0.10 1 1115 105 102 GLN H H 8.291 0.05 1 1116 105 102 GLN HA H 4.176 0.05 1 1117 105 102 GLN HB2 H 1.910 0.05 2 1118 105 102 GLN HB3 H 1.910 0.05 2 1119 105 102 GLN HG2 H 2.220 0.05 2 1120 105 102 GLN HG3 H 2.273 0.05 2 1121 105 102 GLN HE21 H 7.075 0.05 2 1122 105 102 GLN HE22 H 7.523 0.05 2 1123 105 102 GLN CA C 55.699 0.50 1 1124 105 102 GLN CB C 28.826 0.50 1 1125 105 102 GLN CG C 33.413 0.50 1 1126 105 102 GLN N N 124.948 0.10 1 1127 105 102 GLN NE2 N 113.682 0.10 1 1128 106 103 VAL H H 8.579 0.05 1 1129 106 103 VAL HA H 3.509 0.05 1 1130 106 103 VAL HB H 1.990 0.05 1 1131 106 103 VAL HG1 H 0.632 0.05 2 1132 106 103 VAL HG2 H 0.865 0.05 2 1133 106 103 VAL CA C 64.391 0.50 1 1134 106 103 VAL CB C 30.336 0.50 1 1135 106 103 VAL CG1 C 21.734 0.50 2 1136 106 103 VAL CG2 C 21.715 0.50 2 1137 108 105 GLU H H 8.603 0.05 1 1138 108 105 GLU HA H 3.638 0.05 1 1139 108 105 GLU HB2 H 1.920 0.05 2 1140 108 105 GLU HB3 H 2.169 0.05 2 1141 108 105 GLU HG2 H 2.173 0.05 2 1142 108 105 GLU HG3 H 2.172 0.05 2 1143 108 105 GLU CA C 59.799 0.50 1 1144 108 105 GLU CB C 29.305 0.50 1 1145 108 105 GLU CG C 36.909 0.50 1 1146 110 107 LEU HA H 4.090 0.05 1 1147 110 107 LEU HB2 H 1.544 0.05 2 1148 110 107 LEU HB3 H 1.637 0.05 2 1149 110 107 LEU HG H 1.653 0.05 1 1150 110 107 LEU HD1 H 0.806 0.05 2 1151 110 107 LEU HD2 H 0.923 0.05 2 1152 110 107 LEU C C 177.927 0.50 1 1153 110 107 LEU CA C 56.263 0.50 1 1154 110 107 LEU CB C 41.992 0.50 1 1155 110 107 LEU CG C 26.821 0.50 1 1156 110 107 LEU CD1 C 22.889 0.50 2 1157 110 107 LEU CD2 C 25.754 0.50 2 1158 111 108 LEU H H 7.857 0.05 1 1159 111 108 LEU HA H 4.130 0.05 1 1160 111 108 LEU HB2 H 1.568 0.05 2 1161 111 108 LEU HB3 H 1.740 0.05 2 1162 111 108 LEU HG H 1.560 0.05 1 1163 111 108 LEU HD1 H 0.798 0.05 2 1164 111 108 LEU HD2 H 0.790 0.05 2 1165 111 108 LEU C C 177.641 0.50 1 1166 111 108 LEU CA C 55.736 0.50 1 1167 111 108 LEU CB C 41.020 0.50 1 1168 111 108 LEU CG C 27.231 0.50 1 1169 111 108 LEU CD1 C 22.976 0.50 2 1170 111 108 LEU CD2 C 25.270 0.50 2 1171 111 108 LEU N N 116.789 0.10 1 1172 112 109 ARG H H 7.568 0.05 1 1173 112 109 ARG HA H 4.211 0.05 1 1174 112 109 ARG HB2 H 1.715 0.05 2 1175 112 109 ARG HB3 H 1.808 0.05 2 1176 112 109 ARG HG2 H 1.562 0.05 2 1177 112 109 ARG HG3 H 1.562 0.05 2 1178 112 109 ARG HD2 H 3.111 0.05 2 1179 112 109 ARG HD3 H 3.119 0.05 2 1180 112 109 ARG C C 176.289 0.50 1 1181 112 109 ARG CA C 55.717 0.50 1 1182 112 109 ARG CB C 30.340 0.50 1 1183 112 109 ARG CG C 26.769 0.50 1 1184 112 109 ARG CD C 43.048 0.50 1 1185 112 109 ARG N N 119.089 0.10 1 1186 113 110 ALA H H 7.999 0.05 1 1187 113 110 ALA HA H 4.187 0.05 1 1188 113 110 ALA HB H 1.337 0.05 1 1189 113 110 ALA C C 177.826 0.50 1 1190 113 110 ALA CA C 52.678 0.50 1 1191 113 110 ALA CB C 18.661 0.50 1 1192 113 110 ALA N N 123.800 0.10 1 1193 114 111 GLN H H 8.175 0.05 1 1194 114 111 GLN HA H 4.204 0.05 1 1195 114 111 GLN HB2 H 1.913 0.05 2 1196 114 111 GLN HB3 H 2.027 0.05 2 1197 114 111 GLN HG2 H 2.311 0.05 2 1198 114 111 GLN HG3 H 2.311 0.05 2 1199 114 111 GLN HE21 H 6.827 0.05 2 1200 114 111 GLN HE22 H 7.525 0.05 2 1201 114 111 GLN C C 175.858 0.50 1 1202 114 111 GLN CA C 55.594 0.50 1 1203 114 111 GLN CB C 28.815 0.50 1 1204 114 111 GLN CG C 33.380 0.50 1 1205 114 111 GLN N N 118.539 0.10 1 1206 114 111 GLN NE2 N 112.763 0.10 1 1207 115 112 GLU H H 8.218 0.05 1 1208 115 112 GLU HA H 4.179 0.05 1 1209 115 112 GLU HB2 H 1.836 0.05 2 1210 115 112 GLU HB3 H 1.943 0.05 2 1211 115 112 GLU HG2 H 2.154 0.05 2 1212 115 112 GLU HG3 H 2.155 0.05 2 1213 115 112 GLU C C 175.680 0.50 1 1214 115 112 GLU CA C 55.746 0.50 1 1215 115 112 GLU CB C 30.081 0.50 1 1216 115 112 GLU CG C 35.913 0.50 1 1217 115 112 GLU N N 121.621 0.10 1 1218 116 113 ALA H H 8.315 0.05 1 1219 116 113 ALA HA H 4.502 0.05 1 1220 116 113 ALA HB H 1.274 0.05 1 1221 116 113 ALA CA C 50.149 0.50 1 1222 116 113 ALA CB C 17.669 0.50 1 1223 116 113 ALA N N 126.459 0.10 1 1224 117 114 PRO HA H 4.353 0.05 1 1225 117 114 PRO HB2 H 1.869 0.05 2 1226 117 114 PRO HB3 H 2.227 0.05 2 1227 117 114 PRO HG2 H 1.951 0.05 2 1228 117 114 PRO HG3 H 2.229 0.05 2 1229 117 114 PRO HD2 H 3.574 0.05 2 1230 117 114 PRO HD3 H 3.708 0.05 2 1231 117 114 PRO C C 177.623 0.50 1 1232 117 114 PRO CA C 62.951 0.50 1 1233 117 114 PRO CB C 31.804 0.50 1 1234 117 114 PRO CG C 26.905 0.50 1 1235 117 114 PRO CD C 50.164 0.50 1 1236 118 115 GLY H H 8.468 0.05 1 1237 118 115 GLY HA2 H 3.828 0.05 2 1238 118 115 GLY HA3 H 3.898 0.05 2 1239 118 115 GLY C C 173.915 0.50 1 1240 118 115 GLY CA C 45.057 0.50 1 1241 118 115 GLY N N 109.255 0.10 1 1242 119 116 GLN H H 8.132 0.05 1 1243 119 116 GLN HA H 4.264 0.05 1 1244 119 116 GLN HB2 H 1.908 0.05 2 1245 119 116 GLN HB3 H 2.053 0.05 2 1246 119 116 GLN HG2 H 2.274 0.05 2 1247 119 116 GLN HG3 H 2.275 0.05 2 1248 119 116 GLN HE21 H 6.829 0.05 2 1249 119 116 GLN HE22 H 7.608 0.05 2 1250 119 116 GLN C C 174.735 0.50 1 1251 119 116 GLN CA C 55.213 0.50 1 1252 119 116 GLN CB C 29.309 0.50 1 1253 119 116 GLN CG C 33.540 0.50 1 1254 119 116 GLN N N 120.016 0.10 1 1255 119 116 GLN NE2 N 113.226 0.10 1 1256 120 117 ALA H H 8.043 0.05 1 1257 120 117 ALA HA H 4.044 0.05 1 1258 120 117 ALA HB H 1.255 0.05 1 1259 120 117 ALA CA C 53.699 0.50 1 1260 120 117 ALA CB C 19.759 0.50 1 1261 120 117 ALA N N 131.404 0.10 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-13C NOESY aliphatic' '3D HNCACB' '3D HCCH-TOCSY' 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 'C-terminal CFTR peptide' _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 1 121 1 GLN HB2 H 2.003 0.05 2 2 121 1 GLN HB3 H 2.083 0.05 2 3 121 1 GLN HG2 H 2.295 0.05 2 4 121 1 GLN HG3 H 2.295 0.05 2 5 121 1 GLN HE21 H 6.865 0.05 2 6 121 1 GLN HE22 H 7.533 0.05 2 7 122 2 ASP HB2 H 2.856 0.05 2 8 122 2 ASP HB3 H 3.047 0.05 2 9 123 3 THR H H 8.633 0.05 1 10 123 3 THR HG2 H 1.060 0.05 1 11 124 4 ARG H H 8.633 0.05 1 12 124 4 ARG HA H 4.003 0.05 1 13 124 4 ARG HG2 H 1.092 0.05 2 14 125 5 LEU H H 8.693 0.05 1 15 125 5 LEU HB2 H 1.277 0.05 2 16 125 5 LEU HB3 H 1.499 0.05 2 17 125 5 LEU HD1 H 0.323 0.05 2 18 125 5 LEU HD2 H 0.681 0.05 2 stop_ save_