data_5225 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Peptidyl-Prolyl-cis/trans-Isomerase Parvulin 10 of Escherichia coli ; _BMRB_accession_number 5225 _BMRB_flat_file_name bmr5225.str _Entry_type original _Submission_date 2001-11-30 _Accession_date 2001-12-05 _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 Kuhlewein Angelika . . 2 Voll Georg . . 3 Schelbert Birte . . 4 Kessler Horst . . 5 Fischer Gunter . . 6 Rahfeld Jens . . 7 Gemmecker Gerd . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 521 "13C chemical shifts" 408 "15N chemical shifts" 89 "coupling constants" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-06-09 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4768 'Structure of parvulin hPar14.' 4670 'Arabidopsis thaliana PIN1At Protein (prolyl cis/trans isomerase).' stop_ _Original_release_date 2003-06-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of the Peptidyl-Prolyl-cis/trans-Isomerase Parvulin 10 of Escherichia coli ; _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 Kuhlewein Angelika . . 2 Voll Georg . . 3 Schelbert Birte . . 4 Kessler Horst . . 5 Fischer Gunter . . 6 Rahfeld Jens . . 7 Gemmecker Gerd . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _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 . loop_ _Keyword NMR PPIase parvulin stop_ save_ ################################## # Molecular system description # ################################## save_system_Par10 _Saveframe_category molecular_system _Mol_system_name 'Parvulin 10' _Abbreviation_common Par10 _Enzyme_commission_number 5.2.1.8 loop_ _Mol_system_component_name _Mol_label 'parvulin 10' $parvulin_10 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'cis-trans peptidyl prolyl isomerase' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_parvulin_10 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Parvulin 10' _Abbreviation_common Par10 _Molecular_mass 10101 _Mol_thiol_state 'all free' _Details 'Gly75-Pro76 cis peptide bond' ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; AKTAAALHILVKEEKLALDL LEQIKNGADFGKLAKKHSIC PSGKRGGDLGEFRQGQMVPA FDKVVFSCPVLEPTGPLHTQ FGYHIIKVLYRN ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 LYS 3 THR 4 ALA 5 ALA 6 ALA 7 LEU 8 HIS 9 ILE 10 LEU 11 VAL 12 LYS 13 GLU 14 GLU 15 LYS 16 LEU 17 ALA 18 LEU 19 ASP 20 LEU 21 LEU 22 GLU 23 GLN 24 ILE 25 LYS 26 ASN 27 GLY 28 ALA 29 ASP 30 PHE 31 GLY 32 LYS 33 LEU 34 ALA 35 LYS 36 LYS 37 HIS 38 SER 39 ILE 40 CYS 41 PRO 42 SER 43 GLY 44 LYS 45 ARG 46 GLY 47 GLY 48 ASP 49 LEU 50 GLY 51 GLU 52 PHE 53 ARG 54 GLN 55 GLY 56 GLN 57 MET 58 VAL 59 PRO 60 ALA 61 PHE 62 ASP 63 LYS 64 VAL 65 VAL 66 PHE 67 SER 68 CYS 69 PRO 70 VAL 71 LEU 72 GLU 73 PRO 74 THR 75 GLY 76 PRO 77 LEU 78 HIS 79 THR 80 GLN 81 PHE 82 GLY 83 TYR 84 HIS 85 ILE 86 ILE 87 LYS 88 VAL 89 LEU 90 TYR 91 ARG 92 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1JNS "Nmr Structure Of The E. Coli Peptidyl-Prolyl CisTRANS- Isomerase Parvulin 10" 100.00 92 100.00 100.00 8.25e-60 PDB 1JNT "Nmr Structure Of The E. Coli Peptidyl-Prolyl CisTRANS- Isomerase Parvulin 10" 100.00 92 100.00 100.00 8.25e-60 DBJ BAB38132 "peptidyl-prolyl cis-trans isomerase C [Escherichia coli O157:H7 str. Sakai]" 100.00 93 100.00 100.00 8.23e-60 DBJ BAE77522 "peptidyl-prolyl cis-trans isomerase C [Escherichia coli str. K-12 substr. W3110]" 100.00 93 100.00 100.00 8.23e-60 DBJ BAG79582 "peptidyl-prolyl cis-trans isomerase [Escherichia coli SE11]" 100.00 93 98.91 100.00 3.15e-59 DBJ BAI27969 "peptidyl-prolyl cis-trans isomerase C [Escherichia coli O26:H11 str. 11368]" 100.00 93 100.00 100.00 8.23e-60 DBJ BAI33092 "peptidyl-prolyl cis-trans isomerase C [Escherichia coli O103:H2 str. 12009]" 100.00 93 100.00 100.00 8.23e-60 EMBL CAP78224 "Peptidyl-prolyl cis-trans isomerase C [Escherichia coli LF82]" 100.00 93 100.00 100.00 8.23e-60 EMBL CAQ34119 "peptidyl-prolyl cis-trans isomerase C (rotamase C) [Escherichia coli BL21(DE3)]" 100.00 93 100.00 100.00 8.23e-60 EMBL CAQ91187 "peptidyl-prolyl cis-trans isomerase C (rotamase C) [Escherichia fergusonii ATCC 35469]" 100.00 93 100.00 100.00 8.23e-60 EMBL CAR00747 "peptidyl-prolyl cis-trans isomerase C (rotamase C) [Escherichia coli IAI1]" 100.00 93 100.00 100.00 8.23e-60 EMBL CAR05395 "peptidyl-prolyl cis-trans isomerase C (rotamase C) [Escherichia coli S88]" 100.00 93 100.00 100.00 8.23e-60 GB AAA67578 "peptidyl-prolyl cis-trans isomerase C [Escherichia coli str. K-12 substr. MG1655]" 100.00 93 100.00 100.00 8.23e-60 GB AAB32054 "parvulin [Escherichia coli]" 100.00 93 100.00 100.00 8.23e-60 GB AAC76780 "peptidyl-prolyl cis-trans isomerase C (rotamase C) [Escherichia coli str. K-12 substr. MG1655]" 100.00 93 100.00 100.00 8.23e-60 GB AAG58970 "peptidyl-prolyl cis-trans isomerase C (rotamase C) [Escherichia coli O157:H7 str. EDL933]" 100.00 93 100.00 100.00 8.23e-60 GB AAN45287 "peptidyl-prolyl cis-trans isomerase C (rotamase C) [Shigella flexneri 2a str. 301]" 100.00 93 98.91 98.91 8.77e-59 REF NP_290406 "peptidyl-prolyl cis-trans isomerase C [Escherichia coli O157:H7 str. EDL933]" 100.00 93 100.00 100.00 8.23e-60 REF NP_312736 "peptidyl-prolyl cis-trans isomerase C [Escherichia coli O157:H7 str. Sakai]" 100.00 93 100.00 100.00 8.23e-60 REF NP_418223 "peptidyl-prolyl cis-trans isomerase C (rotamase C) [Escherichia coli str. K-12 substr. MG1655]" 100.00 93 100.00 100.00 8.23e-60 REF NP_709580 "peptidyl-prolyl cis-trans isomerase C [Shigella flexneri 2a str. 301]" 100.00 93 98.91 98.91 8.77e-59 REF NP_756555 "peptidyl-prolyl cis-trans isomerase C [Escherichia coli CFT073]" 100.00 93 100.00 100.00 8.23e-60 SP P0A9L5 "RecName: Full=Peptidyl-prolyl cis-trans isomerase C; Short=PPIase C; AltName: Full=Par10; AltName: Full=Parvulin; AltName: Full" 100.00 93 100.00 100.00 8.23e-60 SP P0A9L6 "RecName: Full=Peptidyl-prolyl cis-trans isomerase C; Short=PPIase C; AltName: Full=Parvulin; AltName: Full=Rotamase C [Escheric" 100.00 93 100.00 100.00 8.23e-60 SP P0A9L7 "RecName: Full=Peptidyl-prolyl cis-trans isomerase C; Short=PPIase C; AltName: Full=Parvulin; AltName: Full=Rotamase C [Escheric" 100.00 93 100.00 100.00 8.23e-60 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $parvulin_10 'E. coli' 562 Eubacteria . Escherichia coli K12 parA stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name $parvulin_10 'recombinant technology' 'E. coli' Escherichia coli M15 pREP4 plasmid pSEP612 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 $parvulin_10 0.8 mM [U-15N] KCl 100 mM . 'phosphate buffer' 10 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $parvulin_10 0.8 mM '[U-13C; U-15N]' KCl 100 mM . 'phosphate buffer' 10 mM . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.6 loop_ _Task 'data acquisition' 'data processing' stop_ _Details . save_ save_SYBYL_TRIAD _Saveframe_category software _Name SYBYL_TRIAD _Version 6.6 loop_ _Task 'peak picking' 'NOE assignment' stop_ _Details 'Tripos AG, St. Louis MO.' save_ save_PASTA _Saveframe_category software _Name PASTA _Version 1.0/2.0/3.0b loop_ _Task 'sequential backbone assignment' stop_ _Details ; Leutner M, Gschwind RM, Liermann J, Schwarz C, Gemmecker G, Kessler H., J Biomol NMR 1998, 11(1):31-43 ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DMX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label . save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HA(CACO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name HA(CACO)NH _Sample_label . save_ save_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label . save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label . save_ save_3D_15N-edited_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited TOCSY' _Sample_label . save_ save_(H)CC(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH _Sample_label . save_ save_MEXICO_12 _Saveframe_category NMR_applied_experiment _Experiment_name MEXICO _Sample_label . save_ save_3D_15N-edited_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY' _Sample_label . save_ save_3D_13C-edited_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited NOESY' _Sample_label . save_ save_3D_double_13C-edited_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D double 13C-edited NOESY' _Sample_label . save_ save_3D_13C,15N-edited_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C,15N-edited NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HA(CACO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name MEXICO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D double 13C-edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C,15N-edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 n/a temperature 297.6 0.1 K 'ionic strength' 0.13 0.01 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'parvulin 10' _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 ALA HA H 4.10 0.02 1 2 . 1 ALA HB H 1.54 0.02 1 3 . 1 ALA C C 174.08 0.1 1 4 . 1 ALA CA C 51.70 0.1 1 5 . 1 ALA CB C 19.85 0.1 1 6 . 2 LYS H H 8.87 0.02 1 7 . 2 LYS HA H 4.64 0.02 1 8 . 2 LYS HB2 H 1.89 0.02 1 9 . 2 LYS HB3 H 1.89 0.02 1 10 . 2 LYS HG2 H 1.45 0.02 1 11 . 2 LYS HG3 H 1.45 0.02 1 12 . 2 LYS HD2 H 1.67 0.02 1 13 . 2 LYS HD3 H 1.67 0.02 1 14 . 2 LYS HE2 H 2.98 0.02 1 15 . 2 LYS HE3 H 2.98 0.02 1 16 . 2 LYS C C 175.62 0.1 1 17 . 2 LYS CA C 56.62 0.1 1 18 . 2 LYS CB C 34.25 0.1 1 19 . 2 LYS CG C 25.21 0.1 1 20 . 2 LYS CD C 29.21 0.1 1 21 . 2 LYS CE C 42.33 0.1 1 22 . 2 LYS N N 121.83 0.05 1 23 . 3 THR H H 8.79 0.02 1 24 . 3 THR HA H 5.21 0.02 1 25 . 3 THR HB H 3.95 0.02 1 26 . 3 THR HG2 H 1.08 0.02 1 27 . 3 THR C C 172.79 0.1 1 28 . 3 THR CA C 60.76 0.1 1 29 . 3 THR CB C 72.47 0.1 1 30 . 3 THR CG2 C 22.56 0.1 1 31 . 3 THR N N 115.71 0.05 1 32 . 4 ALA H H 8.66 0.02 1 33 . 4 ALA HA H 4.65 0.02 1 34 . 4 ALA HB H 0.38 0.02 1 35 . 4 ALA C C 173.24 0.1 1 36 . 4 ALA CA C 50.52 0.1 1 37 . 4 ALA CB C 23.90 0.1 1 38 . 4 ALA N N 122.87 0.05 1 39 . 5 ALA H H 7.12 0.02 1 40 . 5 ALA HA H 5.02 0.02 1 41 . 5 ALA HB H 0.55 0.02 1 42 . 5 ALA C C 177.11 0.1 1 43 . 5 ALA CA C 50.26 0.1 1 44 . 5 ALA CB C 21.68 0.1 1 45 . 5 ALA N N 118.04 0.05 1 46 . 6 ALA H H 7.33 0.02 1 47 . 6 ALA HA H 5.11 0.02 1 48 . 6 ALA HB H 1.31 0.02 1 49 . 6 ALA C C 173.15 0.1 1 50 . 6 ALA CA C 50.87 0.1 1 51 . 6 ALA CB C 23.63 0.1 1 52 . 6 ALA N N 119.90 0.05 1 53 . 7 LEU H H 8.73 0.02 1 54 . 7 LEU HA H 5.45 0.02 1 55 . 7 LEU HB2 H 1.10 0.02 2 56 . 7 LEU HB3 H 1.35 0.02 2 57 . 7 LEU HD2 H 0.84 0.02 2 58 . 7 LEU C C 178.01 0.1 1 59 . 7 LEU CA C 52.28 0.1 1 60 . 7 LEU CB C 46.03 0.1 1 61 . 7 LEU CG C 27.46 0.1 1 62 . 7 LEU CD1 C 26.13 0.1 2 63 . 7 LEU CD2 C 23.09 0.1 2 64 . 7 LEU N N 117.02 0.05 1 65 . 8 HIS H H 9.63 0.02 1 66 . 8 HIS HA H 6.35 0.02 1 67 . 8 HIS HB2 H 3.31 0.02 2 68 . 8 HIS HB3 H 3.61 0.02 2 69 . 8 HIS HD2 H 6.93 0.02 1 70 . 8 HIS C C 174.01 0.1 1 71 . 8 HIS CA C 55.10 0.1 1 72 . 8 HIS CB C 37.36 0.1 1 73 . 8 HIS CD2 C 116.12 0.1 1 74 . 8 HIS N N 116.49 0.05 1 75 . 9 ILE H H 9.06 0.02 1 76 . 9 ILE HA H 3.44 0.02 1 77 . 9 ILE HB H 1.30 0.02 1 78 . 9 ILE HG12 H 0.34 0.02 2 79 . 9 ILE HG13 H 1.45 0.02 2 80 . 9 ILE HG2 H 0.56 0.02 1 81 . 9 ILE HD1 H 0.01 0.02 1 82 . 9 ILE C C 172.39 0.1 1 83 . 9 ILE CA C 62.10 0.1 1 84 . 9 ILE CB C 42.04 0.1 1 85 . 9 ILE CG1 C 28.84 0.1 1 86 . 9 ILE CG2 C 17.77 0.1 1 87 . 9 ILE CD1 C 13.64 0.1 1 88 . 9 ILE N N 121.28 0.05 1 89 . 10 LEU H H 7.81 0.02 1 90 . 10 LEU HA H 4.94 0.02 1 91 . 10 LEU HB2 H 0.51 0.02 1 92 . 10 LEU HB3 H 1.36 0.02 1 93 . 10 LEU HG H 0.94 0.02 1 94 . 10 LEU HD1 H 0.62 0.02 2 95 . 10 LEU HD2 H -0.27 0.02 2 96 . 10 LEU C C 174.41 0.1 1 97 . 10 LEU CA C 53.04 0.1 1 98 . 10 LEU CB C 45.50 0.1 1 99 . 10 LEU CG C 27.07 0.1 1 100 . 10 LEU CD1 C 23.23 0.1 2 101 . 10 LEU CD2 C 19.93 0.1 2 102 . 10 LEU N N 128.98 0.05 1 103 . 11 VAL H H 9.07 0.02 1 104 . 11 VAL HA H 4.97 0.02 1 105 . 11 VAL HB H 2.51 0.02 1 106 . 11 VAL HG1 H 0.78 0.02 2 107 . 11 VAL HG2 H 0.74 0.02 2 108 . 11 VAL C C 175.32 0.1 1 109 . 11 VAL CA C 58.83 0.1 1 110 . 11 VAL CB C 36.06 0.1 1 111 . 11 VAL CG1 C 18.60 0.1 2 112 . 11 VAL CG2 C 22.96 0.1 2 113 . 11 VAL N N 117.56 0.05 1 114 . 12 LYS H H 9.06 0.02 1 115 . 12 LYS HA H 4.50 0.02 1 116 . 12 LYS HB2 H 1.98 0.02 1 117 . 12 LYS HB3 H 1.98 0.02 1 118 . 12 LYS HG2 H 1.63 0.02 4 119 . 12 LYS HG3 H 1.63 0.02 4 120 . 12 LYS HD2 H 1.63 0.02 4 121 . 12 LYS HD3 H 1.63 0.02 4 122 . 12 LYS HE2 H 2.79 0.02 1 123 . 12 LYS HE3 H 2.79 0.02 1 124 . 12 LYS C C 177.25 0.1 1 125 . 12 LYS CA C 58.53 0.1 1 126 . 12 LYS CB C 33.82 0.1 1 127 . 12 LYS CG C 25.61 0.1 1 128 . 12 LYS CD C 29.28 0.1 1 129 . 12 LYS CE C 42.14 0.1 1 130 . 12 LYS N N 118.72 0.05 1 131 . 13 GLU H H 7.57 0.02 1 132 . 13 GLU HA H 4.61 0.02 1 133 . 13 GLU HB2 H 1.93 0.02 2 134 . 13 GLU HB3 H 2.27 0.02 2 135 . 13 GLU HG2 H 2.22 0.02 2 136 . 13 GLU HG3 H 2.28 0.02 2 137 . 13 GLU C C 175.41 0.1 1 138 . 13 GLU CA C 55.09 0.1 1 139 . 13 GLU CB C 31.92 0.1 1 140 . 13 GLU CG C 36.21 0.1 1 141 . 13 GLU N N 115.36 0.05 1 142 . 14 GLU H H 8.27 0.02 1 143 . 14 GLU HA H 2.42 0.02 1 144 . 14 GLU HB2 H 1.00 0.02 2 145 . 14 GLU HB3 H 1.57 0.02 2 146 . 14 GLU HG2 H 1.58 0.02 2 147 . 14 GLU HG3 H 1.84 0.02 2 148 . 14 GLU C C 177.65 0.1 1 149 . 14 GLU CA C 59.54 0.1 1 150 . 14 GLU CB C 29.58 0.1 1 151 . 14 GLU CG C 36.58 0.1 1 152 . 14 GLU N N 127.92 0.05 1 153 . 15 LYS H H 8.56 0.02 1 154 . 15 LYS HA H 3.78 0.02 1 155 . 15 LYS HB2 H 1.65 0.02 2 156 . 15 LYS HB3 H 1.77 0.02 2 157 . 15 LYS HG2 H 1.35 0.02 1 158 . 15 LYS HG3 H 1.35 0.02 1 159 . 15 LYS HD2 H 1.62 0.02 1 160 . 15 LYS HD3 H 1.62 0.02 1 161 . 15 LYS HE2 H 2.92 0.02 1 162 . 15 LYS HE3 H 2.92 0.02 1 163 . 15 LYS C C 178.63 0.1 1 164 . 15 LYS CA C 59.54 0.1 1 165 . 15 LYS CB C 31.97 0.1 1 166 . 15 LYS CG C 25.13 0.1 1 167 . 15 LYS CD C 28.94 0.1 1 168 . 15 LYS CE C 42.42 0.1 1 169 . 15 LYS N N 116.49 0.05 1 170 . 16 LEU H H 6.49 0.02 1 171 . 16 LEU HA H 4.20 0.02 1 172 . 16 LEU HB2 H 1.56 0.02 2 173 . 16 LEU HB3 H 1.80 0.02 2 174 . 16 LEU HG H 1.79 0.02 1 175 . 16 LEU HD1 H 1.57 0.02 2 176 . 16 LEU HD2 H 0.81 0.02 2 177 . 16 LEU C C 177.56 0.1 1 178 . 16 LEU CA C 57.03 0.1 1 179 . 16 LEU CB C 41.24 0.1 1 180 . 16 LEU CG C 27.92 0.1 1 181 . 16 LEU CD1 C 26.66 0.1 2 182 . 16 LEU CD2 C 22.52 0.1 2 183 . 16 LEU N N 118.23 0.05 1 184 . 17 ALA H H 7.27 0.02 1 185 . 17 ALA HA H 3.63 0.02 1 186 . 17 ALA HB H 1.18 0.02 1 187 . 17 ALA C C 178.69 0.1 1 188 . 17 ALA CA C 55.64 0.1 1 189 . 17 ALA CB C 17.51 0.1 1 190 . 17 ALA N N 120.72 0.05 1 191 . 18 LEU H H 8.15 0.02 1 192 . 18 LEU HA H 3.87 0.02 1 193 . 18 LEU HB2 H 1.44 0.02 2 194 . 18 LEU HB3 H 1.86 0.02 2 195 . 18 LEU HG H 1.56 0.02 1 196 . 18 LEU HD2 H 1.07 0.02 2 197 . 18 LEU C C 179.75 0.1 1 198 . 18 LEU CA C 58.11 0.1 1 199 . 18 LEU CB C 41.70 0.1 1 200 . 18 LEU CG C 27.12 0.1 1 201 . 18 LEU CD1 C 25.74 0.1 2 202 . 18 LEU CD2 C 23.21 0.1 2 203 . 18 LEU N N 116.77 0.05 1 204 . 19 ASP H H 7.89 0.02 1 205 . 19 ASP HA H 4.32 0.02 1 206 . 19 ASP HB2 H 2.71 0.02 2 207 . 19 ASP HB3 H 2.76 0.02 2 208 . 19 ASP C C 179.22 0.1 1 209 . 19 ASP CA C 57.27 0.1 1 210 . 19 ASP CB C 40.98 0.1 1 211 . 19 ASP N N 121.88 0.05 1 212 . 20 LEU H H 8.57 0.02 1 213 . 20 LEU HA H 3.73 0.02 1 214 . 20 LEU HB2 H 0.77 0.02 2 215 . 20 LEU HB3 H 1.71 0.02 2 216 . 20 LEU HG H 0.33 0.02 1 217 . 20 LEU HD1 H 0.25 0.02 2 218 . 20 LEU HD2 H 1.04 0.02 2 219 . 20 LEU C C 178.98 0.1 1 220 . 20 LEU CA C 57.66 0.1 1 221 . 20 LEU CB C 40.89 0.1 1 222 . 20 LEU CG C 27.12 0.1 1 223 . 20 LEU CD1 C 22.40 0.1 2 224 . 20 LEU CD2 C 17.31 0.1 2 225 . 20 LEU N N 118.83 0.05 1 226 . 21 LEU H H 8.08 0.02 1 227 . 21 LEU HA H 3.85 0.02 1 228 . 21 LEU HB2 H 1.53 0.02 2 229 . 21 LEU HB3 H 1.87 0.02 2 230 . 21 LEU HD1 H 0.80 0.02 2 231 . 21 LEU HD2 H 0.72 0.02 2 232 . 21 LEU C C 178.53 0.1 1 233 . 21 LEU CA C 58.62 0.1 1 234 . 21 LEU CB C 41.65 0.1 1 235 . 21 LEU CG C 27.23 0.1 1 236 . 21 LEU CD1 C 25.84 0.1 2 237 . 21 LEU CD2 C 24.13 0.1 2 238 . 21 LEU N N 119.63 0.05 1 239 . 22 GLU H H 7.62 0.02 1 240 . 22 GLU HA H 3.95 0.02 1 241 . 22 GLU HB2 H 2.19 0.02 1 242 . 22 GLU HB3 H 2.19 0.02 1 243 . 22 GLU HG2 H 2.26 0.02 1 244 . 22 GLU HG3 H 2.26 0.02 1 245 . 22 GLU C C 178.93 0.1 1 246 . 22 GLU CA C 59.40 0.1 1 247 . 22 GLU CB C 28.98 0.1 1 248 . 22 GLU CG C 35.87 0.1 1 249 . 22 GLU N N 119.54 0.05 1 250 . 23 GLN H H 8.03 0.02 1 251 . 23 GLN HA H 3.99 0.02 1 252 . 23 GLN HB3 H 2.05 0.02 2 253 . 23 GLN HG2 H 2.23 0.02 1 254 . 23 GLN HG3 H 2.23 0.02 1 255 . 23 GLN C C 180.26 0.1 1 256 . 23 GLN CA C 59.70 0.1 1 257 . 23 GLN CB C 28.20 0.1 1 258 . 23 GLN CG C 34.48 0.1 1 259 . 23 GLN N N 118.35 0.05 1 260 . 24 ILE H H 8.57 0.02 1 261 . 24 ILE HA H 3.84 0.02 1 262 . 24 ILE HB H 1.89 0.02 1 263 . 24 ILE HG12 H 1.68 0.02 1 264 . 24 ILE HG13 H 1.68 0.02 1 265 . 24 ILE HG2 H 1.08 0.02 1 266 . 24 ILE HD1 H 0.45 0.02 1 267 . 24 ILE C C 180.26 0.1 1 268 . 24 ILE CA C 65.19 0.1 1 269 . 24 ILE CB C 38.61 0.1 1 270 . 24 ILE CG1 C 30.91 0.1 1 271 . 24 ILE CG2 C 18.14 0.1 1 272 . 24 ILE CD1 C 14.49 0.1 1 273 . 24 ILE N N 122.60 0.05 1 274 . 25 LYS H H 8.68 0.02 1 275 . 25 LYS HA H 4.08 0.02 1 276 . 25 LYS HB2 H 1.95 0.02 1 277 . 25 LYS HB3 H 1.95 0.02 1 278 . 25 LYS HG2 H 1.66 0.02 2 279 . 25 LYS HG3 H 1.44 0.02 2 280 . 25 LYS HD2 H 1.68 0.02 1 281 . 25 LYS HD3 H 1.68 0.02 1 282 . 25 LYS HE2 H 2.95 0.02 1 283 . 25 LYS HE3 H 2.95 0.02 1 284 . 25 LYS C C 177.86 0.1 1 285 . 25 LYS CA C 59.99 0.1 1 286 . 25 LYS CB C 32.09 0.1 1 287 . 25 LYS CG C 25.86 0.1 1 288 . 25 LYS CD C 29.46 0.1 1 289 . 25 LYS CE C 41.97 0.1 1 290 . 25 LYS N N 123.94 0.05 1 291 . 26 ASN H H 7.55 0.02 1 292 . 26 ASN HA H 4.84 0.02 1 293 . 26 ASN HB2 H 2.74 0.02 2 294 . 26 ASN HB3 H 3.09 0.02 2 295 . 26 ASN HD21 H 7.55 0.02 2 296 . 26 ASN HD22 H 7.01 0.02 2 297 . 26 ASN C C 175.28 0.1 1 298 . 26 ASN CA C 53.31 0.1 1 299 . 26 ASN CB C 39.20 0.1 1 300 . 26 ASN CG C 177.55 0.1 1 301 . 26 ASN N N 115.24 0.05 1 302 . 26 ASN ND2 N 114.03 0.05 1 303 . 27 GLY H H 7.76 0.02 1 304 . 27 GLY HA2 H 4.48 0.02 2 305 . 27 GLY HA3 H 3.74 0.02 2 306 . 27 GLY C C 174.94 0.1 1 307 . 27 GLY CA C 45.56 0.1 1 308 . 27 GLY N N 106.53 0.05 1 309 . 28 ALA H H 8.24 0.02 1 310 . 28 ALA HA H 4.25 0.02 1 311 . 28 ALA HB H 1.15 0.02 1 312 . 28 ALA C C 176.46 0.1 1 313 . 28 ALA CA C 52.57 0.1 1 314 . 28 ALA CB C 19.75 0.1 1 315 . 28 ALA N N 124.49 0.05 1 316 . 29 ASP H H 8.45 0.02 1 317 . 29 ASP HA H 4.51 0.02 1 318 . 29 ASP HB2 H 2.70 0.02 1 319 . 29 ASP HB3 H 2.70 0.02 1 320 . 29 ASP C C 175.78 0.1 1 321 . 29 ASP CA C 54.76 0.1 1 322 . 29 ASP CB C 43.06 0.1 1 323 . 29 ASP N N 121.28 0.05 1 324 . 30 PHE H H 8.79 0.02 1 325 . 30 PHE HA H 3.53 0.02 1 326 . 30 PHE HB2 H 3.01 0.02 2 327 . 30 PHE HB3 H 3.30 0.02 2 328 . 30 PHE HD1 H 6.98 0.02 1 329 . 30 PHE HD2 H 6.98 0.02 1 330 . 30 PHE C C 177.58 0.1 1 331 . 30 PHE CA C 61.98 0.1 1 332 . 30 PHE CB C 40.88 0.1 1 333 . 30 PHE CD1 C 131.98 0.1 1 334 . 30 PHE CD2 C 131.98 0.1 1 335 . 30 PHE N N 129.78 0.05 1 336 . 31 GLY H H 8.54 0.02 1 337 . 31 GLY HA2 H 4.07 0.02 1 338 . 31 GLY HA3 H 4.07 0.02 1 339 . 31 GLY C C 176.83 0.1 1 340 . 31 GLY CA C 47.45 0.1 1 341 . 31 GLY N N 105.89 0.05 1 342 . 32 LYS H H 8.57 0.02 1 343 . 32 LYS HA H 3.99 0.02 1 344 . 32 LYS HB2 H 1.90 0.02 1 345 . 32 LYS HB3 H 1.90 0.02 1 346 . 32 LYS C C 180.43 0.1 1 347 . 32 LYS CA C 59.95 0.1 1 348 . 32 LYS CB C 32.70 0.1 1 349 . 32 LYS CG C 26.20 0.1 1 350 . 32 LYS CD C 29.53 0.1 1 351 . 32 LYS CE C 42.42 0.1 1 352 . 32 LYS N N 122.60 0.05 1 353 . 33 LEU H H 7.85 0.02 1 354 . 33 LEU HA H 4.14 0.02 1 355 . 33 LEU HB2 H 1.17 0.02 2 356 . 33 LEU HB3 H 1.82 0.02 2 357 . 33 LEU HG H 1.17 0.02 1 358 . 33 LEU C C 179.41 0.1 1 359 . 33 LEU CA C 57.85 0.1 1 360 . 33 LEU CB C 41.73 0.1 1 361 . 33 LEU CG C 27.02 0.1 1 362 . 33 LEU CD1 C 26.28 0.1 1 363 . 33 LEU CD2 C 23.25 0.1 1 364 . 33 LEU N N 119.88 0.05 1 365 . 34 ALA H H 8.68 0.02 1 366 . 34 ALA HA H 3.87 0.02 1 367 . 34 ALA HB H 1.46 0.02 1 368 . 34 ALA C C 179.06 0.1 1 369 . 34 ALA CA C 55.63 0.1 1 370 . 34 ALA CB C 17.60 0.1 1 371 . 34 ALA N N 123.66 0.05 1 372 . 35 LYS H H 8.13 0.02 1 373 . 35 LYS HA H 3.86 0.02 1 374 . 35 LYS HB2 H 1.87 0.02 1 375 . 35 LYS HB3 H 1.87 0.02 1 376 . 35 LYS C C 178.61 0.1 1 377 . 35 LYS CA C 59.20 0.1 1 378 . 35 LYS CB C 33.00 0.1 1 379 . 35 LYS CG C 26.08 0.1 1 380 . 35 LYS CD C 29.88 0.1 1 381 . 35 LYS CE C 42.42 0.1 1 382 . 35 LYS N N 118.34 0.05 1 383 . 36 LYS H H 7.28 0.02 1 384 . 36 LYS HA H 4.00 0.02 1 385 . 36 LYS HB2 H 1.40 0.02 2 386 . 36 LYS HB3 H 1.61 0.02 2 387 . 36 LYS HG2 H 0.46 0.02 2 388 . 36 LYS HG3 H 0.91 0.02 2 389 . 36 LYS HD2 H 1.63 0.02 1 390 . 36 LYS HD3 H 1.63 0.02 1 391 . 36 LYS C C 177.75 0.1 1 392 . 36 LYS CA C 58.38 0.1 1 393 . 36 LYS CB C 34.36 0.1 1 394 . 36 LYS CG C 24.82 0.1 1 395 . 36 LYS CD C 29.07 0.1 1 396 . 36 LYS CE C 42.19 0.1 1 397 . 36 LYS N N 116.58 0.05 1 398 . 37 HIS H H 8.09 0.02 1 399 . 37 HIS HA H 4.66 0.02 1 400 . 37 HIS HB2 H 2.60 0.02 2 401 . 37 HIS HB3 H 2.83 0.02 2 402 . 37 HIS HD2 H 7.02 0.1 1 403 . 37 HIS C C 176.21 0.1 1 404 . 37 HIS CA C 57.20 0.1 1 405 . 37 HIS CB C 34.13 0.1 1 406 . 37 HIS CD2 C 119.77 0.1 1 407 . 37 HIS N N 111.98 0.05 1 408 . 38 SER H H 8.36 0.02 1 409 . 38 SER HA H 4.70 0.02 1 410 . 38 SER HB2 H 3.86 0.02 2 411 . 38 SER HB3 H 4.17 0.02 2 412 . 38 SER C C 177.73 0.1 1 413 . 38 SER CA C 57.78 0.1 1 414 . 38 SER CB C 65.77 0.1 1 415 . 38 SER N N 110.69 0.05 1 416 . 39 ILE H H 9.21 0.02 1 417 . 39 ILE HA H 4.48 0.02 1 418 . 39 ILE HB H 2.20 0.02 1 419 . 39 ILE HG12 H 1.08 0.02 1 420 . 39 ILE HG13 H 1.08 0.02 1 421 . 39 ILE HG2 H 1.08 0.02 1 422 . 39 ILE HD1 H 0.83 0.02 1 423 . 39 ILE C C 176.61 0.1 1 424 . 39 ILE CA C 62.20 0.1 1 425 . 39 ILE CB C 37.34 0.1 1 426 . 39 ILE CG1 C 25.55 0.1 1 427 . 39 ILE CG2 C 17.91 0.1 1 428 . 39 ILE CD1 C 14.01 0.1 1 429 . 39 ILE N N 120.79 0.05 1 430 . 40 CYS H H 7.63 0.02 1 431 . 40 CYS HA H 4.64 0.02 1 432 . 40 CYS HB2 H 2.80 0.02 2 433 . 40 CYS HB3 H 2.51 0.02 2 434 . 40 CYS CA C 56.95 0.1 1 435 . 40 CYS CB C 29.56 0.1 1 436 . 40 CYS N N 127.65 0.05 1 437 . 41 PRO HA H 4.47 0.02 1 438 . 41 PRO HB2 H 2.45 0.02 1 439 . 41 PRO HB3 H 2.45 0.02 1 440 . 41 PRO HG2 H 2.07 0.02 2 441 . 41 PRO HG3 H 2.04 0.02 2 442 . 41 PRO HD2 H 4.51 0.02 2 443 . 41 PRO HD3 H 3.82 0.02 2 444 . 41 PRO C C 175.42 0.1 1 445 . 41 PRO CA C 65.32 0.1 1 446 . 41 PRO CB C 32.24 0.1 1 447 . 41 PRO CG C 27.54 0.1 1 448 . 41 PRO CD C 52.77 0.1 1 449 . 42 SER H H 9.60 0.02 1 450 . 42 SER HA H 4.06 0.02 1 451 . 42 SER HB2 H 3.72 0.02 2 452 . 42 SER HB3 H 3.99 0.02 2 453 . 42 SER C C 178.78 0.1 1 454 . 42 SER CA C 61.49 0.1 1 455 . 42 SER CB C 62.99 0.1 1 456 . 42 SER N N 118.88 0.05 1 457 . 43 GLY H H 9.22 0.02 1 458 . 43 GLY HA2 H 4.02 0.02 2 459 . 43 GLY HA3 H 3.56 0.02 2 460 . 43 GLY C C 175.51 0.1 1 461 . 43 GLY CA C 48.69 0.1 1 462 . 43 GLY N N 117.72 0.05 1 463 . 44 LYS H H 7.42 0.02 1 464 . 44 LYS HA H 4.20 0.02 1 465 . 44 LYS HB2 H 1.66 0.02 2 466 . 44 LYS HB3 H 1.97 0.02 2 467 . 44 LYS HD2 H 1.65 0.02 1 468 . 44 LYS HD3 H 1.65 0.02 1 469 . 44 LYS C C 177.75 0.1 1 470 . 44 LYS CA C 58.40 0.1 1 471 . 44 LYS CB C 32.19 0.1 1 472 . 44 LYS CG C 25.16 0.1 1 473 . 44 LYS CD C 28.84 0.1 1 474 . 44 LYS CE C 42.30 0.1 1 475 . 44 LYS N N 117.86 0.05 1 476 . 45 ARG H H 7.62 0.02 1 477 . 45 ARG HA H 4.79 0.02 1 478 . 45 ARG HB2 H 1.93 0.02 2 479 . 45 ARG HB3 H 2.27 0.02 2 480 . 45 ARG HG2 H 1.66 0.02 1 481 . 45 ARG HG3 H 1.66 0.02 1 482 . 45 ARG HD2 H 3.14 0.02 2 483 . 45 ARG HD3 H 3.30 0.02 2 484 . 45 ARG C C 177.15 0.1 1 485 . 45 ARG CA C 54.35 0.1 1 486 . 45 ARG CB C 29.80 0.1 1 487 . 45 ARG CG C 27.18 0.1 1 488 . 45 ARG CD C 43.66 0.1 1 489 . 45 ARG N N 117.65 0.05 1 490 . 46 GLY H H 8.01 0.02 1 491 . 46 GLY HA2 H 4.24 0.02 2 492 . 46 GLY HA3 H 4.00 0.02 2 493 . 46 GLY C C 174.25 0.1 1 494 . 46 GLY CA C 46.84 0.1 1 495 . 46 GLY N N 108.26 0.05 1 496 . 47 GLY H H 8.30 0.02 1 497 . 47 GLY HA2 H 4.46 0.02 2 498 . 47 GLY HA3 H 3.73 0.02 2 499 . 47 GLY C C 174.47 0.1 1 500 . 47 GLY CA C 44.87 0.1 1 501 . 47 GLY N N 105.32 0.05 1 502 . 48 ASP H H 6.53 0.02 1 503 . 48 ASP HA H 4.60 0.02 1 504 . 48 ASP HB2 H 2.88 0.02 2 505 . 48 ASP HB3 H 2.55 0.02 2 506 . 48 ASP C C 175.95 0.1 1 507 . 48 ASP CA C 55.65 0.1 1 508 . 48 ASP CB C 41.81 0.1 1 509 . 48 ASP N N 116.23 0.05 1 510 . 49 LEU H H 8.51 0.02 1 511 . 49 LEU HA H 4.33 0.02 1 512 . 49 LEU HB2 H 2.02 0.02 2 513 . 49 LEU HB3 H 1.43 0.02 2 514 . 49 LEU HG H 1.71 0.02 1 515 . 49 LEU HD1 H 0.23 0.02 2 516 . 49 LEU HD2 H 0.51 0.02 2 517 . 49 LEU C C 177.63 0.1 1 518 . 49 LEU CA C 54.96 0.1 1 519 . 49 LEU CB C 43.38 0.1 1 520 . 49 LEU CG C 26.52 0.1 1 521 . 49 LEU CD1 C 25.85 0.1 2 522 . 49 LEU CD2 C 22.40 0.1 2 523 . 49 LEU N N 128.78 0.05 1 524 . 50 GLY H H 8.93 0.02 1 525 . 50 GLY HA2 H 4.03 0.02 2 526 . 50 GLY HA3 H 3.76 0.02 2 527 . 50 GLY C C 171.95 0.1 1 528 . 50 GLY CA C 45.18 0.1 1 529 . 50 GLY N N 110.89 0.05 1 530 . 51 GLU H H 8.03 0.02 1 531 . 51 GLU HA H 5.06 0.02 1 532 . 51 GLU HB2 H 1.83 0.02 1 533 . 51 GLU HB3 H 1.83 0.02 1 534 . 51 GLU HG2 H 1.96 0.02 2 535 . 51 GLU HG3 H 2.13 0.02 2 536 . 51 GLU C C 176.97 0.1 1 537 . 51 GLU CA C 54.56 0.1 1 538 . 51 GLU CB C 32.04 0.1 1 539 . 51 GLU CG C 37.51 0.1 1 540 . 51 GLU N N 118.35 0.05 1 541 . 52 PHE H H 8.82 0.02 1 542 . 52 PHE HA H 5.10 0.02 1 543 . 52 PHE HB2 H 3.09 0.02 2 544 . 52 PHE HB3 H 3.11 0.02 2 545 . 52 PHE HD1 H 7.01 0.02 1 546 . 52 PHE HD2 H 7.01 0.02 1 547 . 52 PHE HE1 H 6.89 0.02 1 548 . 52 PHE HE2 H 6.89 0.02 1 549 . 52 PHE C C 177.08 0.1 1 550 . 52 PHE CA C 55.46 0.1 1 551 . 52 PHE CB C 40.70 0.1 1 552 . 52 PHE CD1 C 129.13 0.1 1 553 . 52 PHE CD2 C 129.13 0.1 1 554 . 52 PHE CE1 C 131.05 0.1 1 555 . 52 PHE CE2 C 131.05 0.1 1 556 . 52 PHE N N 122.80 0.05 1 557 . 53 ARG H H 8.35 0.02 1 558 . 53 ARG HA H 5.21 0.02 1 559 . 53 ARG HB2 H 1.71 0.02 2 560 . 53 ARG HB3 H 1.94 0.02 2 561 . 53 ARG HG2 H 1.65 0.02 1 562 . 53 ARG HG3 H 1.65 0.02 1 563 . 53 ARG HD2 H 3.15 0.02 1 564 . 53 ARG HD3 H 3.15 0.02 1 565 . 53 ARG C C 177.71 0.1 1 566 . 53 ARG CA C 54.25 0.1 1 567 . 53 ARG CB C 33.00 0.1 1 568 . 53 ARG CG C 28.02 0.1 1 569 . 53 ARG CD C 43.76 0.1 1 570 . 53 ARG N N 117.37 0.05 1 571 . 54 GLN H H 8.16 0.02 1 572 . 54 GLN HA H 3.93 0.02 1 573 . 54 GLN HB2 H 0.69 0.02 1 574 . 54 GLN HB3 H 0.69 0.02 1 575 . 54 GLN HG2 H 1.71 0.02 2 576 . 54 GLN HG3 H 1.89 0.02 2 577 . 54 GLN C C 176.82 0.1 1 578 . 54 GLN CA C 57.88 0.1 1 579 . 54 GLN CB C 28.11 0.1 1 580 . 54 GLN CG C 33.49 0.1 1 581 . 54 GLN N N 123.40 0.05 1 582 . 55 GLY H H 9.95 0.02 1 583 . 55 GLY HA2 H 4.20 0.02 2 584 . 55 GLY HA3 H 3.69 0.02 2 585 . 55 GLY C C 174.16 0.1 1 586 . 55 GLY CA C 45.00 0.1 1 587 . 55 GLY N N 117.32 0.05 1 588 . 56 GLN H H 8.01 0.02 1 589 . 56 GLN HA H 4.27 0.02 1 590 . 56 GLN HB2 H 2.15 0.02 2 591 . 56 GLN HB3 H 2.32 0.02 2 592 . 56 GLN HG2 H 2.40 0.02 2 593 . 56 GLN HG3 H 2.30 0.02 2 594 . 56 GLN HE21 H 7.60 0.02 1 595 . 56 GLN HE22 H 7.07 0.02 1 596 . 56 GLN C C 177.34 0.1 1 597 . 56 GLN CA C 58.06 0.1 1 598 . 56 GLN CB C 31.04 0.1 1 599 . 56 GLN CG C 34.38 0.1 1 600 . 56 GLN CD C 180.42 0.1 1 601 . 56 GLN N N 120.48 0.05 1 602 . 56 GLN NE2 N 112.51 0.1 1 603 . 57 MET H H 8.96 0.02 1 604 . 57 MET HA H 4.50 0.02 1 605 . 57 MET HB2 H 1.74 0.02 2 606 . 57 MET HB3 H 1.93 0.02 2 607 . 57 MET HG2 H 2.62 0.02 2 608 . 57 MET HG3 H 2.25 0.02 2 609 . 57 MET C C 175.55 0.1 1 610 . 57 MET CA C 53.19 0.1 1 611 . 57 MET CB C 33.82 0.1 1 612 . 57 MET CG C 34.35 0.1 1 613 . 57 MET N N 118.05 0.05 1 614 . 58 VAL H H 8.22 0.02 1 615 . 58 VAL HA H 4.43 0.02 1 616 . 58 VAL HB H 2.51 0.02 1 617 . 58 VAL HG1 H 1.15 0.02 2 618 . 58 VAL HG2 H 1.24 0.02 2 619 . 58 VAL CA C 60.92 0.1 1 620 . 58 VAL CB C 30.34 0.1 1 621 . 58 VAL CG1 C 19.29 0.1 2 622 . 58 VAL CG2 C 21.84 0.1 2 623 . 58 VAL N N 114.65 0.05 1 624 . 59 PRO HA H 4.35 0.02 1 625 . 59 PRO HB2 H 2.01 0.02 2 626 . 59 PRO HB3 H 2.42 0.02 2 627 . 59 PRO HG2 H 2.19 0.02 2 628 . 59 PRO HG3 H 2.08 0.02 2 629 . 59 PRO HD2 H 3.95 0.02 2 630 . 59 PRO HD3 H 3.79 0.02 2 631 . 59 PRO C C 178.45 0.1 1 632 . 59 PRO CA C 67.33 0.1 1 633 . 59 PRO CB C 32.60 0.1 1 634 . 59 PRO CG C 27.79 0.1 1 635 . 59 PRO CD C 50.69 0.1 1 636 . 60 ALA H H 8.96 0.02 1 637 . 60 ALA HA H 4.09 0.02 1 638 . 60 ALA HB H 1.45 0.02 1 639 . 60 ALA C C 179.43 0.1 1 640 . 60 ALA CA C 55.32 0.1 1 641 . 60 ALA CB C 19.24 0.1 1 642 . 60 ALA N N 117.94 0.05 1 643 . 61 PHE H H 7.43 0.02 1 644 . 61 PHE HA H 3.87 0.02 1 645 . 61 PHE HB2 H 2.37 0.02 2 646 . 61 PHE HB3 H 3.30 0.02 2 647 . 61 PHE HD1 H 6.35 0.02 1 648 . 61 PHE HD2 H 6.35 0.02 1 649 . 61 PHE HE1 H 6.85 0.02 1 650 . 61 PHE HE2 H 6.85 0.02 1 651 . 61 PHE C C 176.42 0.1 1 652 . 61 PHE CA C 59.94 0.1 1 653 . 61 PHE CB C 41.09 0.1 1 654 . 61 PHE CD1 C 130.85 0.1 1 655 . 61 PHE CD2 C 130.85 0.1 1 656 . 61 PHE CE1 C 131.32 0.1 1 657 . 61 PHE CE2 C 131.32 0.1 1 658 . 61 PHE N N 116.93 0.05 1 659 . 62 ASP H H 8.52 0.02 1 660 . 62 ASP HA H 4.30 0.02 1 661 . 62 ASP HB2 H 2.59 0.02 2 662 . 62 ASP HB3 H 2.78 0.02 2 663 . 62 ASP C C 177.37 0.1 1 664 . 62 ASP CA C 58.32 0.1 1 665 . 62 ASP CB C 43.57 0.1 1 666 . 62 ASP N N 120.27 0.05 1 667 . 63 LYS H H 8.47 0.02 1 668 . 63 LYS HA H 4.01 0.02 1 669 . 63 LYS HB2 H 1.86 0.02 1 670 . 63 LYS HB3 H 1.86 0.02 1 671 . 63 LYS HG2 H 1.08 0.02 1 672 . 63 LYS HG3 H 1.08 0.02 1 673 . 63 LYS HE2 H 2.94 0.02 1 674 . 63 LYS HE3 H 2.94 0.02 1 675 . 63 LYS C C 180.17 0.1 1 676 . 63 LYS CA C 59.17 0.1 1 677 . 63 LYS CB C 32.31 0.1 1 678 . 63 LYS CG C 25.16 0.1 1 679 . 63 LYS CD C 29.19 0.1 1 680 . 63 LYS CE C 42.25 0.1 1 681 . 63 LYS N N 115.17 0.05 1 682 . 64 VAL H H 6.87 0.02 1 683 . 64 VAL HA H 3.61 0.02 1 684 . 64 VAL HB H 1.83 0.02 1 685 . 64 VAL HG1 H 0.76 0.02 2 686 . 64 VAL HG2 H 1.06 0.02 2 687 . 64 VAL C C 179.51 0.1 1 688 . 64 VAL CA C 66.21 0.1 1 689 . 64 VAL CB C 32.24 0.1 1 690 . 64 VAL CG1 C 21.83 0.1 2 691 . 64 VAL CG2 C 23.49 0.1 2 692 . 64 VAL N N 118.52 0.05 1 693 . 65 VAL H H 8.13 0.02 1 694 . 65 VAL HA H 3.36 0.02 1 695 . 65 VAL HB H 1.75 0.02 1 696 . 65 VAL HG1 H 0.20 0.02 2 697 . 65 VAL HG2 H 0.65 0.02 2 698 . 65 VAL C C 176.03 0.1 1 699 . 65 VAL CA C 65.75 0.1 1 700 . 65 VAL CB C 31.11 0.1 1 701 . 65 VAL CG1 C 21.94 0.1 2 702 . 65 VAL CG2 C 23.89 0.1 2 703 . 65 VAL N N 118.56 0.05 1 704 . 66 PHE H H 7.61 0.02 1 705 . 66 PHE HA H 4.23 0.02 1 706 . 66 PHE HB2 H 2.84 0.02 2 707 . 66 PHE HB3 H 3.33 0.02 2 708 . 66 PHE HD1 H 7.48 0.02 1 709 . 66 PHE HD2 H 7.48 0.02 1 710 . 66 PHE HE1 H 7.06 0.02 1 711 . 66 PHE HE2 H 7.06 0.02 1 712 . 66 PHE C C 174.68 0.1 1 713 . 66 PHE CA C 60.55 0.1 1 714 . 66 PHE CB C 38.20 0.1 1 715 . 66 PHE CD1 C 132.34 0.1 1 716 . 66 PHE CD2 C 132.34 0.1 1 717 . 66 PHE N N 110.82 0.05 1 718 . 67 SER H H 7.68 0.02 1 719 . 67 SER HA H 4.74 0.02 1 720 . 67 SER HB2 H 3.84 0.02 2 721 . 67 SER HB3 H 3.92 0.02 2 722 . 67 SER C C 174.68 0.1 1 723 . 67 SER CA C 59.31 0.1 1 724 . 67 SER CB C 66.62 0.1 1 725 . 67 SER N N 112.17 0.05 1 726 . 68 CYS H H 8.32 0.02 1 727 . 68 CYS HA H 4.88 0.02 1 728 . 68 CYS HB2 H 2.83 0.02 2 729 . 68 CYS HB3 H 3.30 0.02 2 730 . 68 CYS CA C 57.00 0.1 1 731 . 68 CYS CB C 26.55 0.1 1 732 . 68 CYS N N 123.55 0.05 1 733 . 69 PRO HA H 4.48 0.02 1 734 . 69 PRO HB2 H 1.69 0.02 2 735 . 69 PRO HB3 H 2.31 0.02 2 736 . 69 PRO HG2 H 1.94 0.02 2 737 . 69 PRO HG3 H 2.09 0.02 2 738 . 69 PRO HD2 H 3.84 0.02 2 739 . 69 PRO HD3 H 3.49 0.02 2 740 . 69 PRO C C 177.72 0.1 1 741 . 69 PRO CA C 63.26 0.1 1 742 . 69 PRO CB C 31.38 0.1 1 743 . 69 PRO CG C 28.38 0.1 1 744 . 69 PRO CD C 51.04 0.1 1 745 . 70 VAL H H 8.58 0.02 1 746 . 70 VAL HA H 3.54 0.02 1 747 . 70 VAL HB H 1.96 0.02 1 748 . 70 VAL HG1 H 0.93 0.02 2 749 . 70 VAL HG2 H 0.87 0.02 2 750 . 70 VAL C C 175.72 0.1 1 751 . 70 VAL CA C 64.45 0.1 1 752 . 70 VAL CB C 31.86 0.1 1 753 . 70 VAL CG1 C 20.92 0.1 2 754 . 70 VAL CG2 C 22.02 0.1 2 755 . 70 VAL N N 123.80 0.05 1 756 . 71 LEU H H 9.14 0.02 1 757 . 71 LEU HA H 3.44 0.02 1 758 . 71 LEU HB2 H 1.63 0.02 2 759 . 71 LEU HB3 H 2.18 0.02 2 760 . 71 LEU HG H 1.72 0.02 1 761 . 71 LEU HD1 H 0.98 0.02 2 762 . 71 LEU HD2 H 0.96 0.02 2 763 . 71 LEU C C 175.72 0.1 1 764 . 71 LEU CA C 57.84 0.1 1 765 . 71 LEU CB C 39.78 0.1 1 766 . 71 LEU CG C 27.35 0.1 1 767 . 71 LEU CD1 C 25.85 0.1 2 768 . 71 LEU CD2 C 24.13 0.1 2 769 . 71 LEU N N 119.13 0.05 1 770 . 72 GLU H H 7.48 0.02 1 771 . 72 GLU HA H 4.90 0.02 1 772 . 72 GLU HB2 H 1.73 0.02 2 773 . 72 GLU HB3 H 1.91 0.02 2 774 . 72 GLU HG2 H 2.14 0.02 1 775 . 72 GLU HG3 H 2.14 0.02 1 776 . 72 GLU CA C 53.37 0.1 1 777 . 72 GLU CB C 31.80 0.1 1 778 . 72 GLU CG C 35.44 0.1 1 779 . 72 GLU N N 120.10 0.05 1 780 . 73 PRO HA H 4.81 0.02 1 781 . 73 PRO HB2 H 1.94 0.02 1 782 . 73 PRO HB3 H 1.94 0.02 1 783 . 73 PRO HG2 H 1.91 0.02 2 784 . 73 PRO HG3 H 2.31 0.02 2 785 . 73 PRO HD2 H 3.95 0.02 2 786 . 73 PRO HD3 H 3.86 0.02 2 787 . 73 PRO C C 175.36 0.1 1 788 . 73 PRO CA C 63.35 0.1 1 789 . 73 PRO CB C 31.59 0.1 1 790 . 73 PRO CG C 28.61 0.1 1 791 . 73 PRO CD C 50.93 0.1 1 792 . 74 THR H H 9.46 0.02 1 793 . 74 THR HA H 4.79 0.02 1 794 . 74 THR HB H 3.95 0.02 1 795 . 74 THR HG2 H 1.09 0.02 1 796 . 74 THR C C 171.98 0.1 1 797 . 74 THR CA C 62.18 0.1 1 798 . 74 THR CB C 71.87 0.1 1 799 . 74 THR CG2 C 19.71 0.1 1 800 . 74 THR N N 121.16 0.05 1 801 . 75 GLY H H 8.25 0.02 1 802 . 75 GLY HA2 H 4.96 0.02 2 803 . 75 GLY HA3 H 3.60 0.02 2 804 . 75 GLY CA C 42.93 0.1 1 805 . 75 GLY N N 111.92 0.05 1 806 . 76 PRO HA H 4.93 0.02 1 807 . 76 PRO HB2 H 2.08 0.02 2 808 . 76 PRO HB3 H 2.28 0.02 2 809 . 76 PRO HG2 H 2.15 0.02 2 810 . 76 PRO HG3 H 1.41 0.02 2 811 . 76 PRO HD2 H 3.77 0.02 2 812 . 76 PRO HD3 H 3.52 0.02 2 813 . 76 PRO C C 175.54 0.1 1 814 . 76 PRO CA C 61.01 0.1 1 815 . 76 PRO CB C 34.47 0.1 1 816 . 76 PRO CG C 26.31 0.1 1 817 . 76 PRO CD C 50.47 0.1 1 818 . 77 LEU H H 9.51 0.02 1 819 . 77 LEU HA H 4.90 0.02 1 820 . 77 LEU HB2 H 1.54 0.02 2 821 . 77 LEU HB3 H 1.82 0.02 2 822 . 77 LEU HG H 1.47 0.02 1 823 . 77 LEU HD2 H 0.91 0.02 2 824 . 77 LEU C C 175.54 0.1 1 825 . 77 LEU CA C 53.52 0.1 1 826 . 77 LEU CB C 44.55 0.1 1 827 . 77 LEU CG C 27.29 0.1 1 828 . 77 LEU CD1 C 26.66 0.1 2 829 . 77 LEU CD2 C 23.55 0.1 2 830 . 77 LEU N N 127.98 0.05 1 831 . 78 HIS H H 9.59 0.02 1 832 . 78 HIS HA H 5.18 0.02 1 833 . 78 HIS HB2 H 2.98 0.02 2 834 . 78 HIS HB3 H 3.26 0.02 2 835 . 78 HIS HD2 H 6.27 0.02 1 836 . 78 HIS HE1 H 7.55 0.02 1 837 . 78 HIS C C 174.42 0.1 1 838 . 78 HIS CA C 53.79 0.1 1 839 . 78 HIS CB C 30.26 0.1 1 840 . 78 HIS CD2 C 119.11 0.1 1 841 . 78 HIS CE1 C 136.75 0.1 1 842 . 78 HIS N N 128.98 0.05 1 843 . 79 THR H H 9.13 0.02 1 844 . 79 THR HA H 4.59 0.02 1 845 . 79 THR HB H 4.66 0.02 1 846 . 79 THR HG2 H 1.20 0.02 1 847 . 79 THR C C 175.32 0.1 1 848 . 79 THR CA C 60.84 0.1 1 849 . 79 THR CB C 72.83 0.1 1 850 . 79 THR CG2 C 20.94 0.1 1 851 . 79 THR N N 119.27 0.05 1 852 . 80 GLN H H 9.00 0.02 1 853 . 80 GLN HA H 4.04 0.02 1 854 . 80 GLN HB2 H 1.75 0.02 2 855 . 80 GLN HB3 H 1.87 0.02 2 856 . 80 GLN HG2 H 1.93 0.02 1 857 . 80 GLN HG3 H 1.93 0.02 1 858 . 80 GLN C C 176.21 0.1 1 859 . 80 GLN CA C 57.30 0.1 1 860 . 80 GLN CB C 28.68 0.1 1 861 . 80 GLN CG C 32.29 0.1 1 862 . 80 GLN N N 116.23 0.05 1 863 . 81 PHE H H 8.44 0.02 1 864 . 81 PHE HA H 4.52 0.02 1 865 . 81 PHE HB2 H 2.75 0.02 2 866 . 81 PHE HB3 H 3.29 0.02 2 867 . 81 PHE HD1 H 7.37 0.02 1 868 . 81 PHE HD2 H 7.37 0.02 1 869 . 81 PHE HE1 H 7.26 0.02 1 870 . 81 PHE HE2 H 7.26 0.02 1 871 . 81 PHE C C 175.33 0.1 1 872 . 81 PHE CA C 58.25 0.1 1 873 . 81 PHE CB C 39.32 0.1 1 874 . 81 PHE N N 118.37 0.05 1 875 . 82 GLY H H 7.37 0.02 1 876 . 82 GLY HA2 H 4.29 0.02 2 877 . 82 GLY HA3 H 3.68 0.02 2 878 . 82 GLY C C 170.11 0.1 1 879 . 82 GLY CA C 44.60 0.1 1 880 . 82 GLY N N 106.93 0.05 1 881 . 83 TYR H H 9.09 0.02 1 882 . 83 TYR HA H 5.31 0.02 1 883 . 83 TYR HB2 H 2.56 0.02 2 884 . 83 TYR HB3 H 2.31 0.02 2 885 . 83 TYR HD1 H 6.73 0.02 1 886 . 83 TYR HD2 H 6.73 0.02 1 887 . 83 TYR HE1 H 6.77 0.02 1 888 . 83 TYR HE2 H 6.77 0.02 1 889 . 83 TYR C C 174.91 0.1 1 890 . 83 TYR CA C 57.31 0.1 1 891 . 83 TYR CB C 40.72 0.1 1 892 . 83 TYR CD1 C 132.35 0.1 1 893 . 83 TYR CD2 C 132.35 0.1 1 894 . 83 TYR CE1 C 118.22 0.1 1 895 . 83 TYR CE2 C 118.22 0.1 1 896 . 83 TYR N N 120.27 0.05 1 897 . 84 HIS H H 9.92 0.02 1 898 . 84 HIS HA H 6.09 0.02 1 899 . 84 HIS HB2 H 3.18 0.02 2 900 . 84 HIS HB3 H 3.29 0.02 2 901 . 84 HIS HD2 H 7.31 0.02 1 902 . 84 HIS HE1 H 8.18 0.02 1 903 . 84 HIS C C 177.46 0.1 1 904 . 84 HIS CA C 54.20 0.1 1 905 . 84 HIS CB C 31.66 0.1 1 906 . 84 HIS CD2 C 131.08 0.1 1 907 . 84 HIS CE1 C 136.46 0.1 1 908 . 84 HIS N N 119.95 0.05 1 909 . 85 ILE H H 9.13 0.02 1 910 . 85 ILE HA H 4.85 0.02 1 911 . 85 ILE HB H 1.63 0.02 1 912 . 85 ILE HG12 H 1.44 0.02 1 913 . 85 ILE HG13 H 1.44 0.02 1 914 . 85 ILE HG2 H 0.88 0.02 1 915 . 85 ILE HD1 H 0.80 0.02 1 916 . 85 ILE C C 175.93 0.1 1 917 . 85 ILE CA C 60.49 0.1 1 918 . 85 ILE CB C 40.00 0.1 1 919 . 85 ILE CG1 C 27.81 0.1 1 920 . 85 ILE CG2 C 18.95 0.1 1 921 . 85 ILE N N 122.07 0.05 1 922 . 86 ILE H H 9.25 0.02 1 923 . 86 ILE HA H 5.07 0.02 1 924 . 86 ILE HB H 1.43 0.02 1 925 . 86 ILE HG12 H 1.54 0.02 1 926 . 86 ILE HG13 H 1.54 0.02 1 927 . 86 ILE HG2 H 0.67 0.02 1 928 . 86 ILE HD1 H 0.31 0.02 1 929 . 86 ILE C C 174.11 0.1 1 930 . 86 ILE CA C 60.60 0.1 1 931 . 86 ILE CB C 43.12 0.1 1 932 . 86 ILE CG1 C 28.84 0.1 1 933 . 86 ILE CG2 C 18.02 0.1 1 934 . 86 ILE CD1 C 15.38 0.1 1 935 . 86 ILE N N 126.63 0.05 1 936 . 87 LYS H H 8.76 0.02 1 937 . 87 LYS HA H 4.18 0.02 1 938 . 87 LYS HB2 H 0.94 0.02 1 939 . 87 LYS HB3 H 0.94 0.02 1 940 . 87 LYS HG2 H 0.65 0.02 1 941 . 87 LYS HG3 H 0.65 0.02 1 942 . 87 LYS HD2 H 1.26 0.02 2 943 . 87 LYS HD3 H 1.08 0.02 2 944 . 87 LYS HE2 H 2.43 0.02 2 945 . 87 LYS HE3 H 2.52 0.02 2 946 . 87 LYS C C 173.61 0.1 1 947 . 87 LYS CA C 56.16 0.1 1 948 . 87 LYS CB C 36.54 0.1 1 949 . 87 LYS CG C 25.62 0.1 1 950 . 87 LYS CD C 30.34 0.1 1 951 . 87 LYS CE C 41.96 0.1 1 952 . 87 LYS N N 126.09 0.05 1 953 . 88 VAL H H 9.74 0.02 1 954 . 88 VAL HA H 3.89 0.02 1 955 . 88 VAL HB H 1.71 0.02 1 956 . 88 VAL HG1 H 0.72 0.02 2 957 . 88 VAL HG2 H 0.86 0.02 2 958 . 88 VAL C C 175.77 0.1 1 959 . 88 VAL CA C 63.70 0.1 1 960 . 88 VAL CB C 32.42 0.1 1 961 . 88 VAL CG1 C 22.28 0.1 2 962 . 88 VAL CG2 C 24.01 0.1 2 963 . 88 VAL N N 130.04 0.05 1 964 . 89 LEU H H 8.79 0.02 1 965 . 89 LEU HA H 4.18 0.02 1 966 . 89 LEU HB2 H 1.51 0.02 2 967 . 89 LEU HB3 H 1.29 0.02 2 968 . 89 LEU HG H 1.39 0.02 1 969 . 89 LEU HD1 H 0.78 0.02 2 970 . 89 LEU HD2 H 0.71 0.02 2 971 . 89 LEU C C 177.37 0.1 1 972 . 89 LEU CA C 56.39 0.1 1 973 . 89 LEU CB C 42.54 0.1 1 974 . 89 LEU CG C 27.35 0.1 1 975 . 89 LEU CD1 C 25.28 0.1 2 976 . 89 LEU CD2 C 22.17 0.1 2 977 . 89 LEU N N 128.45 0.05 1 978 . 90 TYR H H 7.02 0.02 1 979 . 90 TYR HA H 4.49 0.02 1 980 . 90 TYR HB2 H 3.29 0.02 2 981 . 90 TYR HB3 H 2.91 0.02 2 982 . 90 TYR HD1 H 6.63 0.02 1 983 . 90 TYR HD2 H 6.63 0.02 1 984 . 90 TYR HE1 H 6.51 0.02 1 985 . 90 TYR HE2 H 6.51 0.02 1 986 . 90 TYR C C 172.59 0.1 1 987 . 90 TYR CA C 56.49 0.1 1 988 . 90 TYR CB C 38.82 0.1 1 989 . 90 TYR CD1 C 133.83 0.1 1 990 . 90 TYR CD2 C 133.83 0.1 1 991 . 90 TYR CE1 C 117.67 0.1 1 992 . 90 TYR CE2 C 117.67 0.1 1 993 . 90 TYR N N 111.06 0.05 1 994 . 91 ARG H H 8.36 0.02 1 995 . 91 ARG HA H 5.06 0.02 1 996 . 91 ARG HB2 H 1.63 0.02 2 997 . 91 ARG HB3 H 1.71 0.02 2 998 . 91 ARG HG2 H 1.41 0.02 2 999 . 91 ARG HG3 H 1.47 0.02 2 1000 . 91 ARG HD2 H 3.15 0.02 2 1001 . 91 ARG HD3 H 3.10 0.02 2 1002 . 91 ARG C C 174.19 0.1 1 1003 . 91 ARG CA C 56.01 0.1 1 1004 . 91 ARG CB C 34.18 0.1 1 1005 . 91 ARG CG C 28.04 0.1 1 1006 . 91 ARG CD C 44.49 0.1 1 1007 . 91 ARG N N 117.52 0.05 1 1008 . 92 ASN H H 8.80 0.02 1 1009 . 92 ASN HA H 4.71 0.02 1 1010 . 92 ASN HB2 H 2.79 0.02 1 1011 . 92 ASN HB3 H 2.79 0.02 1 1012 . 92 ASN HD21 H 7.48 0.02 2 1013 . 92 ASN HD22 H 6.73 0.02 2 1014 . 92 ASN CA C 54.66 0.1 1 1015 . 92 ASN CB C 41.21 0.1 1 1016 . 92 ASN CG C 178.16 0.1 1 1017 . 92 ASN N N 127.17 0.05 1 1018 . 92 ASN ND2 N 112.37 0.05 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 121 '120,119,118' stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'parvulin 10' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 LYS H 2 LYS HA 7.6 . . 0.5 2 3JHNHA 3 THR H 3 THR HA 9.0 . . 0.5 3 3JHNHA 4 ALA H 4 ALA HA 7.8 . . 0.5 4 3JHNHA 5 ALA H 5 ALA HA 8.9 . . 0.5 5 3JHNHA 6 ALA H 6 ALA HA 7.6 . . 0.5 6 3JHNHA 7 LEU H 7 LEU HA 9.1 . . 0.5 7 3JHNHA 8 HIS H 8 HIS HA 6.3 . . 0.5 8 3JHNHA 9 ILE H 9 ILE HA 8.4 . . 0.5 9 3JHNHA 10 LEU H 10 LEU HA 6.0 . . 0.5 10 3JHNHA 11 VAL H 11 VAL HA 8.2 . . 0.5 11 3JHNHA 12 LYS H 12 LYS HA 5.3 . . 0.5 12 3JHNHA 13 GLU H 13 GLU HA 8.0 . . 0.5 13 3JHNHA 14 GLU H 14 GLU HA 3.2 . . 0.5 14 3JHNHA 15 LYS H 15 LYS HA 2.6 . . 0.5 15 3JHNHA 16 LEU H 16 LEU HA 5.4 . . 0.5 16 3JHNHA 17 ALA H 17 ALA HA 3.6 . . 0.5 17 3JHNHA 18 LEU H 18 LEU HA 4.0 . . 0.5 18 3JHNHA 19 ASP H 19 ASP HA 4.0 . . 0.5 19 3JHNHA 20 LEU H 20 LEU HA 4.3 . . 0.5 20 3JHNHA 21 LEU H 21 LEU HA 3.2 . . 0.5 21 3JHNHA 22 GLU H 22 GLU HA 4.3 . . 0.5 22 3JHNHA 23 GLN H 23 GLN HA 4.5 . . 0.5 23 3JHNHA 24 ILE H 24 ILE HA 5.1 . . 0.5 24 3JHNHA 25 LYS H 25 LYS HA 4.5 . . 0.5 25 3JHNHA 26 ASN H 26 ASN HA 3.5 . . 0.5 26 3JHNHA 28 ALA H 28 ALA HA 4.7 . . 0.5 27 3JHNHA 29 ASP H 29 ASP HA 4.8 . . 0.5 28 3JHNHA 32 LYS H 32 LYS HA 5.3 . . 0.5 29 3JHNHA 33 LEU H 33 LEU HA 5.2 . . 0.5 30 3JHNHA 35 LYS H 35 LYS HA 3.6 . . 0.5 31 3JHNHA 36 LYS H 36 LYS HA 5.8 . . 0.5 32 3JHNHA 37 HIS H 37 HIS HA 9.1 . . 0.5 33 3JHNHA 38 SER H 38 SER HA 4.3 . . 0.5 34 3JHNHA 39 ILE H 39 ILE HA 8.7 . . 0.5 35 3JHNHA 40 CYS H 40 CYS HA 7.2 . . 0.5 36 3JHNHA 44 LYS H 44 LYS HA 3.9 . . 0.5 37 3JHNHA 45 ARG H 45 ARG HA 9.7 . . 0.5 38 3JHNHA 48 ASP H 48 ASP HA 4.4 . . 0.5 39 3JHNHA 49 LEU H 49 LEU HA 7.7 . . 0.5 40 3JHNHA 51 GLU H 51 GLU HA 9.6 . . 0.5 41 3JHNHA 52 PHE H 52 PHE HA 7.8 . . 0.5 42 3JHNHA 53 ARG H 53 ARG HA 7.3 . . 0.5 43 3JHNHA 54 GLN H 54 GLN HA 4.4 . . 0.5 44 3JHNHA 56 GLN H 56 GLN HA 6.4 . . 0.5 45 3JHNHA 57 MET H 57 MET HA 5.6 . . 0.5 46 3JHNHA 61 PHE H 61 PHE HA 7.9 . . 0.5 47 3JHNHA 63 LYS H 63 LYS HA 3.0 . . 0.5 48 3JHNHA 64 VAL H 64 VAL HA 6.4 . . 0.5 49 3JHNHA 65 VAL H 65 VAL HA 2.9 . . 0.5 50 3JHNHA 66 PHE H 66 PHE HA 9.4 . . 0.5 51 3JHNHA 67 SER H 67 SER HA 9.7 . . 0.5 52 3JHNHA 70 VAL H 70 VAL HA 4.4 . . 0.5 53 3JHNHA 71 LEU H 71 LEU HA 5.2 . . 0.5 54 3JHNHA 72 GLU H 72 GLU HA 7.9 . . 0.5 55 3JHNHA 74 THR H 74 THR HA 8.9 . . 0.5 56 3JHNHA 77 LEU H 77 LEU HA 9.0 . . 0.5 57 3JHNHA 78 HIS H 78 HIS HA 7.4 . . 0.5 58 3JHNHA 79 THR H 79 THR HA 5.2 . . 0.5 59 3JHNHA 81 PHE H 81 PHE HA 7.9 . . 0.5 60 3JHNHA 83 TYR H 83 TYR HA 8.8 . . 0.5 61 3JHNHA 84 HIS H 84 HIS HA 9.0 . . 0.5 62 3JHNHA 85 ILE H 85 ILE HA 9.1 . . 0.5 63 3JHNHA 86 ILE H 86 ILE HA 8.9 . . 0.5 64 3JHNHA 87 LYS H 87 LYS HA 7.4 . . 0.5 65 3JHNHA 88 VAL H 88 VAL HA 7.3 . . 0.5 66 3JHNHA 89 LEU H 89 LEU HA 8.0 . . 0.5 67 3JHNHA 90 TYR H 90 TYR HA 4.5 . . 0.5 68 3JHNHA 91 ARG H 91 ARG HA 8.5 . . 0.5 69 3JHNHA 92 ASN H 92 ASN HA 8.2 . . 0.5 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