data_5225 #Corrected using PDB structure: 1JNSA # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 9 I HA 3.35 4.60 # 10 L HA 4.85 5.79 # 14 E HA 2.33 3.32 # 39 I HA 4.39 3.49 # 41 P HA 4.38 3.66 # 42 S HA 3.97 4.72 # 88 V HA 3.80 4.70 # 90 Y HA 4.40 3.41 # 91 R HA 4.97 3.79 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 12 K N 118.54 129.57 # 40 C N 127.47 111.83 # 55 G N 117.14 107.04 # 90 Y N 110.88 124.44 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 39 I H 9.14 6.94 # 55 G H 9.88 7.76 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.09 -0.08 -0.43 -0.12 -0.18 -0.07 # #bmr5225.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5225.str file): #HA CA CB CO N HN #N/A -0.26 -0.26 -0.12 -0.18 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.17 +/-0.25 +/-0.20 +/-0.54 +/-0.10 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.733 0.966 0.987 0.754 0.636 0.296 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.191 0.836 1.128 0.927 2.462 0.457 # ####################### # 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 ; 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_ _BMRB_accession_number 5225 _BMRB_flat_file_name bmr5225.str _Entry_type new _Submission_date 2001-11-30 _Accession_date 2001-12-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR 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 '15N chemical shifts' 89 '13C chemical shifts' 408 'coupling constants' 69 stop_ loop_ _Related_BMRB_accession_number _Relationship 4768 "Structure of parvulin hPar14." 4670 "Arabidopsis thaliana PIN1At Protein (prolyl cis/trans isomerase)." stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution Structure of the Peptidyl-Prolyl-cis/trans-Isomerase Parvulin 10 of Escherichia coli ; _Citation_status 'in preparation' _Citation_type journal _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 ? _Page_first ? _Page_last ? _Year ? 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_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function "cis-trans peptidyl prolyl isomerase" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1JNS ? "NMR ensemble" PDB 1JNT ? "average refined structure" stop_ save_ ######################## # Monomeric polymers # ######################## save_parvulin_10 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Parvulin 10" _Name_variant . _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 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-24 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 "A Chain A, Nmr Structure Of The E. ColiPeptidyl-Prolyl CisTRANS- Isomerase Parvulin 10" 100.00 92 100 100 9e-48 PDB 1JNT "A Chain A, Nmr Structure Of The E. ColiPeptidyl-Prolyl CisTRANS- Isomerase Parvulin 10" 100.00 92 100 100 9e-48 DBJ BAB38132.1 "peptidyl-prolyl cis-trans isomerase C[Escherichia coli O157:H7]" 98.92 93 100 100 9e-48 GenBank AAA67578.1 "peptidyl-prolyl cis-trans isomerase C" 98.92 93 100 100 9e-48 GenBank AAB32054.1 "parvulin; peptidyl- prolyl cis/transisomerase; PPIase [Escherichia coli]" 98.92 93 100 100 9e-48 GenBank AAC76780.1 "peptidyl-prolyl cis-trans isomerase C(rotamase C) [Escherichia coli K12]" 98.92 93 100 100 9e-48 GenBank AAG58970.1 "peptidyl-prolyl cis-trans isomerase C(rotamase C) [Escherichia coli O157:H7 EDL933]" 98.92 93 100 100 9e-48 GenBank AAN83129.1 "Peptidyl-prolyl cis-trans isomerase C[Escherichia coli CFT073]" 98.92 93 100 100 9e-48 PIR E91217 "peptidylprolyl isomerase (EC 5.2.1.8) -Escherichia coli (strain O157:H7, substrain RIMD0509952)" 98.92 93 100 100 9e-48 PIR F86063 "peptidylprolyl isomerase (EC 5.2.1.8) -Escherichia coli (strain O157:H7, substrain EDL933)" 98.92 93 100 100 9e-48 PIR S48658 "peptidylprolyl isomerase (EC 5.2.1.8) -Escherichia coli (strain K-12)" 98.92 93 100 100 9e-48 REF NP_290406.1 "peptidyl-prolyl cis-trans isomeraseC (rotamase C) [Escherichia coli O157:H7 EDL933]" 98.92 93 100 100 9e-48 REF NP_312736.1 "peptidyl-prolyl cis-trans isomeraseC [Escherichia coli O157:H7]" 98.92 93 100 100 9e-48 REF NP_418223.1 "peptidyl-prolyl cis-trans isomeraseC (rotamase C) [Escherichia coli K12]" 98.92 93 100 100 9e-48 REF NP_756555.1 "Peptidyl-prolyl cis-trans isomeraseC [Escherichia coli CFT073]" 98.92 93 100 100 9e-48 REF NP_709580.1 "peptidyl-prolyl cis-trans isomeraseC (rotamase C) [Shigella flexneri 2a str. 301]" 98.92 93 99 99 6e-47 SWISS-PROT P39159 "PPIC_ECOLI Peptidyl-prolyl cis-transisomerase C (PPIase C) (Rotamase C) (Parvulin)" 98.92 93 100 100 9e-48 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 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 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_ 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 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DMX _Field_strength 750 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H-15N HSQC 1H-13C HSQC HNCACB CBCA(CO)NH HA(CACO)NH HNCO HNHA 3D HCCH-COSY 3D HCCH-TOCSY 3D 15N-edited TOCSY (H)CC(CO)NH MEXICO 3D 15N-edited NOESY 3D 13C-edited NOESY 3D double 13C-edited NOESY 3D 13C,15N-edited NOESY ; save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions 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 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 # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts 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" loop_ _Atom_shift_assign_ID _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 173.96 0.1 1 4 1 ALA CA C 51.44 0.1 1 5 1 ALA CB C 19.59 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 175.50 0.1 1 17 2 LYS CA C 56.36 0.1 1 18 2 LYS CB C 33.99 0.1 1 19 2 LYS CG C 24.95 0.1 1 20 2 LYS CD C 28.95 0.1 1 21 2 LYS CE C 42.07 0.1 1 22 2 LYS N N 121.65 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 172.67 0.1 1 28 3 THR CA C 60.50 0.1 1 29 3 THR CB C 72.21 0.1 1 30 3 THR CG2 C 22.30 0.1 1 31 3 THR N N 115.53 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 173.12 0.1 1 36 4 ALA CA C 50.26 0.1 1 37 4 ALA CB C 23.64 0.1 1 38 4 ALA N N 122.69 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 176.99 0.1 1 43 5 ALA CA C 50.00 0.1 1 44 5 ALA CB C 21.42 0.1 1 45 5 ALA N N 117.86 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 173.03 0.1 1 50 6 ALA CA C 50.61 0.1 1 51 6 ALA CB C 23.37 0.1 1 52 6 ALA N N 119.72 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 177.89 0.1 1 59 7 LEU CA C 52.02 0.1 1 60 7 LEU CB C 45.77 0.1 1 61 7 LEU CG C 27.20 0.1 1 62 7 LEU CD1 C 25.87 0.1 2 63 7 LEU CD2 C 22.83 0.1 2 64 7 LEU N N 116.84 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 173.89 0.1 1 71 8 HIS CA C 54.84 0.1 1 72 8 HIS CB C 37.10 0.1 1 73 8 HIS CD2 C 115.86 0.1 1 74 8 HIS N N 116.31 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 172.27 0.1 1 83 9 ILE CA C 61.84 0.1 1 84 9 ILE CB C 41.78 0.1 1 85 9 ILE CG1 C 28.58 0.1 1 86 9 ILE CG2 C 17.51 0.1 1 87 9 ILE CD1 C 13.38 0.1 1 88 9 ILE N N 121.10 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 174.29 0.1 1 97 10 LEU CA C 52.78 0.1 1 98 10 LEU CB C 45.24 0.1 1 99 10 LEU CG C 26.81 0.1 1 100 10 LEU CD1 C 22.97 0.1 2 101 10 LEU CD2 C 19.67 0.1 2 102 10 LEU N N 128.80 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 175.20 0.1 1 109 11 VAL CA C 58.57 0.1 1 110 11 VAL CB C 35.80 0.1 1 111 11 VAL CG1 C 18.34 0.1 2 112 11 VAL CG2 C 22.70 0.1 2 113 11 VAL N N 117.38 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 177.13 0.1 1 125 12 LYS CA C 58.27 0.1 1 126 12 LYS CB C 33.56 0.1 1 127 12 LYS CG C 25.35 0.1 1 128 12 LYS CD C 29.02 0.1 1 129 12 LYS CE C 41.88 0.1 1 130 12 LYS N N 118.54 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 175.29 0.1 1 138 13 GLU CA C 54.83 0.1 1 139 13 GLU CB C 31.66 0.1 1 140 13 GLU CG C 35.95 0.1 1 141 13 GLU N N 115.18 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 177.53 0.1 1 149 14 GLU CA C 59.28 0.1 1 150 14 GLU CB C 29.32 0.1 1 151 14 GLU CG C 36.32 0.1 1 152 14 GLU N N 127.74 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 178.51 0.1 1 164 15 LYS CA C 59.28 0.1 1 165 15 LYS CB C 31.71 0.1 1 166 15 LYS CG C 24.87 0.1 1 167 15 LYS CD C 28.68 0.1 1 168 15 LYS CE C 42.16 0.1 1 169 15 LYS N N 116.31 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 177.44 0.1 1 178 16 LEU CA C 56.77 0.1 1 179 16 LEU CB C 40.98 0.1 1 180 16 LEU CG C 27.66 0.1 1 181 16 LEU CD1 C 26.40 0.1 2 182 16 LEU CD2 C 22.26 0.1 2 183 16 LEU N N 118.05 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 178.57 0.1 1 188 17 ALA CA C 55.38 0.1 1 189 17 ALA CB C 17.25 0.1 1 190 17 ALA N N 120.54 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 179.63 0.1 1 198 18 LEU CA C 57.85 0.1 1 199 18 LEU CB C 41.44 0.1 1 200 18 LEU CG C 26.86 0.1 1 201 18 LEU CD1 C 25.48 0.1 2 202 18 LEU CD2 C 22.95 0.1 2 203 18 LEU N N 116.59 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 179.10 0.1 1 209 19 ASP CA C 57.01 0.1 1 210 19 ASP CB C 40.72 0.1 1 211 19 ASP N N 121.70 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 178.86 0.1 1 220 20 LEU CA C 57.40 0.1 1 221 20 LEU CB C 40.63 0.1 1 222 20 LEU CG C 26.86 0.1 1 223 20 LEU CD1 C 22.14 0.1 2 224 20 LEU CD2 C 17.05 0.1 2 225 20 LEU N N 118.65 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 178.41 0.1 1 233 21 LEU CA C 58.36 0.1 1 234 21 LEU CB C 41.39 0.1 1 235 21 LEU CG C 26.97 0.1 1 236 21 LEU CD1 C 25.58 0.1 2 237 21 LEU CD2 C 23.87 0.1 2 238 21 LEU N N 119.45 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 178.81 0.1 1 246 22 GLU CA C 59.14 0.1 1 247 22 GLU CB C 28.72 0.1 1 248 22 GLU CG C 35.61 0.1 1 249 22 GLU N N 119.36 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 180.14 0.1 1 256 23 GLN CA C 59.44 0.1 1 257 23 GLN CB C 27.94 0.1 1 258 23 GLN CG C 34.22 0.1 1 259 23 GLN N N 118.17 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 180.14 0.1 1 268 24 ILE CA C 64.93 0.1 1 269 24 ILE CB C 38.35 0.1 1 270 24 ILE CG1 C 30.65 0.1 1 271 24 ILE CG2 C 17.88 0.1 1 272 24 ILE CD1 C 14.23 0.1 1 273 24 ILE N N 122.42 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 177.74 0.1 1 285 25 LYS CA C 59.73 0.1 1 286 25 LYS CB C 31.83 0.1 1 287 25 LYS CG C 25.60 0.1 1 288 25 LYS CD C 29.20 0.1 1 289 25 LYS CE C 41.71 0.1 1 290 25 LYS N N 123.76 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 175.16 0.1 1 298 26 ASN CA C 53.05 0.1 1 299 26 ASN CB C 38.94 0.1 1 300 26 ASN CG C 177.29 0.1 1 301 26 ASN N N 115.06 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 174.82 0.1 1 307 27 GLY CA C 45.30 0.1 1 308 27 GLY N N 106.35 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 176.34 0.1 1 313 28 ALA CA C 52.31 0.1 1 314 28 ALA CB C 19.49 0.1 1 315 28 ALA N N 124.31 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 175.66 0.1 1 321 29 ASP CA C 54.50 0.1 1 322 29 ASP CB C 42.80 0.1 1 323 29 ASP N N 121.10 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 177.46 0.1 1 331 30 PHE CA C 61.72 0.1 1 332 30 PHE CB C 40.62 0.1 1 333 30 PHE CD1 C 131.72 0.1 1 334 30 PHE CD2 C 131.72 0.1 1 335 30 PHE N N 129.60 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 176.71 0.1 1 340 31 GLY CA C 47.19 0.1 1 341 31 GLY N N 105.71 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 180.31 0.1 1 347 32 LYS CA C 59.69 0.1 1 348 32 LYS CB C 32.44 0.1 1 349 32 LYS CG C 25.94 0.1 1 350 32 LYS CD C 29.27 0.1 1 351 32 LYS CE C 42.16 0.1 1 352 32 LYS N N 122.42 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 179.29 0.1 1 359 33 LEU CA C 57.59 0.1 1 360 33 LEU CB C 41.47 0.1 1 361 33 LEU CG C 26.76 0.1 1 362 33 LEU CD1 C 26.02 0.1 1 363 33 LEU CD2 C 22.99 0.1 1 364 33 LEU N N 119.70 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 178.94 0.1 1 369 34 ALA CA C 55.37 0.1 1 370 34 ALA CB C 17.34 0.1 1 371 34 ALA N N 123.48 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 178.49 0.1 1 377 35 LYS CA C 58.94 0.1 1 378 35 LYS CB C 32.74 0.1 1 379 35 LYS CG C 25.82 0.1 1 380 35 LYS CD C 29.62 0.1 1 381 35 LYS CE C 42.16 0.1 1 382 35 LYS N N 118.16 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 177.63 0.1 1 392 36 LYS CA C 58.12 0.1 1 393 36 LYS CB C 34.10 0.1 1 394 36 LYS CG C 24.56 0.1 1 395 36 LYS CD C 28.81 0.1 1 396 36 LYS CE C 41.93 0.1 1 397 36 LYS N N 116.40 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 176.09 0.1 1 404 37 HIS CA C 56.94 0.1 1 405 37 HIS CB C 33.87 0.1 1 406 37 HIS CD2 C 119.51 0.1 1 407 37 HIS N N 111.80 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 177.61 0.1 1 413 38 SER CA C 57.52 0.1 1 414 38 SER CB C 65.51 0.1 1 415 38 SER N N 110.51 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 176.49 0.1 1 424 39 ILE CA C 61.94 0.1 1 425 39 ILE CB C 37.08 0.1 1 426 39 ILE CG1 C 25.29 0.1 1 427 39 ILE CG2 C 17.65 0.1 1 428 39 ILE CD1 C 13.75 0.1 1 429 39 ILE N N 120.61 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 56.69 0.1 1 435 40 CYS CB C 29.30 0.1 1 436 40 CYS N N 127.47 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 175.30 0.1 1 445 41 PRO CA C 65.06 0.1 1 446 41 PRO CB C 31.98 0.1 1 447 41 PRO CG C 27.28 0.1 1 448 41 PRO CD C 52.51 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 178.66 0.1 1 454 42 SER CA C 61.23 0.1 1 455 42 SER CB C 62.73 0.1 1 456 42 SER N N 118.70 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 175.39 0.1 1 461 43 GLY CA C 48.43 0.1 1 462 43 GLY N N 117.54 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 177.63 0.1 1 470 44 LYS CA C 58.14 0.1 1 471 44 LYS CB C 31.93 0.1 1 472 44 LYS CG C 24.90 0.1 1 473 44 LYS CD C 28.58 0.1 1 474 44 LYS CE C 42.04 0.1 1 475 44 LYS N N 117.68 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 177.03 0.1 1 485 45 ARG CA C 54.09 0.1 1 486 45 ARG CB C 29.54 0.1 1 487 45 ARG CG C 26.92 0.1 1 488 45 ARG CD C 43.40 0.1 1 489 45 ARG N N 117.47 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 174.13 0.1 1 494 46 GLY CA C 46.58 0.1 1 495 46 GLY N N 108.08 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 174.35 0.1 1 500 47 GLY CA C 44.61 0.1 1 501 47 GLY N N 105.14 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 175.83 0.1 1 507 48 ASP CA C 55.39 0.1 1 508 48 ASP CB C 41.55 0.1 1 509 48 ASP N N 116.05 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 177.51 0.1 1 518 49 LEU CA C 54.70 0.1 1 519 49 LEU CB C 43.12 0.1 1 520 49 LEU CG C 26.26 0.1 1 521 49 LEU CD1 C 25.59 0.1 2 522 49 LEU CD2 C 22.14 0.1 2 523 49 LEU N N 128.60 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 171.83 0.1 1 528 50 GLY CA C 44.92 0.1 1 529 50 GLY N N 110.71 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 176.85 0.1 1 537 51 GLU CA C 54.30 0.1 1 538 51 GLU CB C 31.78 0.1 1 539 51 GLU CG C 37.25 0.1 1 540 51 GLU N N 118.17 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 176.96 0.1 1 550 52 PHE CA C 55.20 0.1 1 551 52 PHE CB C 40.44 0.1 1 552 52 PHE CD1 C 128.87 0.1 1 553 52 PHE CD2 C 128.87 0.1 1 554 52 PHE CE1 C 130.79 0.1 1 555 52 PHE CE2 C 130.79 0.1 1 556 52 PHE N N 122.62 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 177.59 0.1 1 566 53 ARG CA C 53.99 0.1 1 567 53 ARG CB C 32.74 0.1 1 568 53 ARG CG C 27.76 0.1 1 569 53 ARG CD C 43.50 0.1 1 570 53 ARG N N 117.19 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 176.70 0.1 1 578 54 GLN CA C 57.62 0.1 1 579 54 GLN CB C 27.85 0.1 1 580 54 GLN CG C 33.23 0.1 1 581 54 GLN N N 123.22 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 174.04 0.1 1 586 55 GLY CA C 44.74 0.1 1 587 55 GLY N N 117.14 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 177.22 0.1 1 597 56 GLN CA C 57.80 0.1 1 598 56 GLN CB C 30.78 0.1 1 599 56 GLN CG C 34.12 0.1 1 600 56 GLN CD C 180.16 0.1 1 601 56 GLN N N 120.30 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 175.43 0.1 1 610 57 MET CA C 52.93 0.1 1 611 57 MET CB C 33.56 0.1 1 612 57 MET CG C 34.09 0.1 1 613 57 MET N N 117.87 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 60.66 0.1 1 620 58 VAL CB C 30.08 0.1 1 621 58 VAL CG1 C 19.03 0.1 2 622 58 VAL CG2 C 21.58 0.1 2 623 58 VAL N N 114.47 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 178.33 0.1 1 632 59 PRO CA C 67.07 0.1 1 633 59 PRO CB C 32.34 0.1 1 634 59 PRO CG C 27.53 0.1 1 635 59 PRO CD C 50.43 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 179.31 0.1 1 640 60 ALA CA C 55.06 0.1 1 641 60 ALA CB C 18.98 0.1 1 642 60 ALA N N 117.76 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 176.30 0.1 1 652 61 PHE CA C 59.68 0.1 1 653 61 PHE CB C 40.83 0.1 1 654 61 PHE CD1 C 130.59 0.1 1 655 61 PHE CD2 C 130.59 0.1 1 656 61 PHE CE1 C 131.06 0.1 1 657 61 PHE CE2 C 131.06 0.1 1 658 61 PHE N N 116.75 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 177.25 0.1 1 664 62 ASP CA C 58.06 0.1 1 665 62 ASP CB C 43.31 0.1 1 666 62 ASP N N 120.09 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 180.05 0.1 1 676 63 LYS CA C 58.91 0.1 1 677 63 LYS CB C 32.05 0.1 1 678 63 LYS CG C 24.90 0.1 1 679 63 LYS CD C 28.93 0.1 1 680 63 LYS CE C 41.99 0.1 1 681 63 LYS N N 114.99 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 179.39 0.1 1 688 64 VAL CA C 65.95 0.1 1 689 64 VAL CB C 31.98 0.1 1 690 64 VAL CG1 C 21.57 0.1 2 691 64 VAL CG2 C 23.23 0.1 2 692 64 VAL N N 118.34 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 175.91 0.1 1 699 65 VAL CA C 65.49 0.1 1 700 65 VAL CB C 30.85 0.1 1 701 65 VAL CG1 C 21.68 0.1 2 702 65 VAL CG2 C 23.63 0.1 2 703 65 VAL N N 118.38 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 174.56 0.1 1 713 66 PHE CA C 60.29 0.1 1 714 66 PHE CB C 37.94 0.1 1 715 66 PHE CD1 C 132.08 0.1 1 716 66 PHE CD2 C 132.08 0.1 1 717 66 PHE N N 110.64 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 174.56 0.1 1 723 67 SER CA C 59.05 0.1 1 724 67 SER CB C 66.36 0.1 1 725 67 SER N N 111.99 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 56.74 0.1 1 731 68 CYS CB C 26.29 0.1 1 732 68 CYS N N 123.37 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 177.60 0.1 1 741 69 PRO CA C 63.00 0.1 1 742 69 PRO CB C 31.12 0.1 1 743 69 PRO CG C 28.12 0.1 1 744 69 PRO CD C 50.78 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 175.60 0.1 1 751 70 VAL CA C 64.19 0.1 1 752 70 VAL CB C 31.60 0.1 1 753 70 VAL CG1 C 20.66 0.1 2 754 70 VAL CG2 C 21.76 0.1 2 755 70 VAL N N 123.62 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 175.60 0.1 1 764 71 LEU CA C 57.58 0.1 1 765 71 LEU CB C 39.52 0.1 1 766 71 LEU CG C 27.09 0.1 1 767 71 LEU CD1 C 25.59 0.1 2 768 71 LEU CD2 C 23.87 0.1 2 769 71 LEU N N 118.95 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 53.11 0.1 1 777 72 GLU CB C 31.54 0.1 1 778 72 GLU CG C 35.18 0.1 1 779 72 GLU N N 119.92 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 175.24 0.1 1 788 73 PRO CA C 63.09 0.1 1 789 73 PRO CB C 31.33 0.1 1 790 73 PRO CG C 28.35 0.1 1 791 73 PRO CD C 50.67 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 171.86 0.1 1 797 74 THR CA C 61.92 0.1 1 798 74 THR CB C 71.61 0.1 1 799 74 THR CG2 C 19.45 0.1 1 800 74 THR N N 120.98 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 42.67 0.1 1 805 75 GLY N N 111.74 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 175.42 0.1 1 814 76 PRO CA C 60.75 0.1 1 815 76 PRO CB C 34.21 0.1 1 816 76 PRO CG C 26.05 0.1 1 817 76 PRO CD C 50.21 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 175.42 0.1 1 825 77 LEU CA C 53.26 0.1 1 826 77 LEU CB C 44.29 0.1 1 827 77 LEU CG C 27.03 0.1 1 828 77 LEU CD1 C 26.40 0.1 2 829 77 LEU CD2 C 23.29 0.1 2 830 77 LEU N N 127.80 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 174.30 0.1 1 838 78 HIS CA C 53.53 0.1 1 839 78 HIS CB C 30.00 0.1 1 840 78 HIS CD2 C 118.85 0.1 1 841 78 HIS CE1 C 136.49 0.1 1 842 78 HIS N N 128.80 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 175.20 0.1 1 848 79 THR CA C 60.58 0.1 1 849 79 THR CB C 72.57 0.1 1 850 79 THR CG2 C 20.68 0.1 1 851 79 THR N N 119.09 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 176.09 0.1 1 859 80 GLN CA C 57.04 0.1 1 860 80 GLN CB C 28.42 0.1 1 861 80 GLN CG C 32.03 0.1 1 862 80 GLN N N 116.05 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 175.21 0.1 1 872 81 PHE CA C 57.99 0.1 1 873 81 PHE CB C 39.06 0.1 1 874 81 PHE N N 118.19 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 169.99 0.1 1 879 82 GLY CA C 44.34 0.1 1 880 82 GLY N N 106.75 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 174.79 0.1 1 890 83 TYR CA C 57.05 0.1 1 891 83 TYR CB C 40.46 0.1 1 892 83 TYR CD1 C 132.09 0.1 1 893 83 TYR CD2 C 132.09 0.1 1 894 83 TYR CE1 C 117.96 0.1 1 895 83 TYR CE2 C 117.96 0.1 1 896 83 TYR N N 120.09 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 177.34 0.1 1 904 84 HIS CA C 53.94 0.1 1 905 84 HIS CB C 31.40 0.1 1 906 84 HIS CD2 C 130.82 0.1 1 907 84 HIS CE1 C 136.20 0.1 1 908 84 HIS N N 119.77 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 175.81 0.1 1 917 85 ILE CA C 60.23 0.1 1 918 85 ILE CB C 39.74 0.1 1 919 85 ILE CG1 C 27.55 0.1 1 920 85 ILE CG2 C 18.69 0.1 1 921 85 ILE N N 121.89 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 173.99 0.1 1 930 86 ILE CA C 60.34 0.1 1 931 86 ILE CB C 42.86 0.1 1 932 86 ILE CG1 C 28.58 0.1 1 933 86 ILE CG2 C 17.76 0.1 1 934 86 ILE CD1 C 15.12 0.1 1 935 86 ILE N N 126.45 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 173.49 0.1 1 947 87 LYS CA C 55.90 0.1 1 948 87 LYS CB C 36.28 0.1 1 949 87 LYS CG C 25.36 0.1 1 950 87 LYS CD C 30.08 0.1 1 951 87 LYS CE C 41.70 0.1 1 952 87 LYS N N 125.91 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 175.65 0.1 1 959 88 VAL CA C 63.44 0.1 1 960 88 VAL CB C 32.16 0.1 1 961 88 VAL CG1 C 22.02 0.1 2 962 88 VAL CG2 C 23.75 0.1 2 963 88 VAL N N 129.86 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 177.25 0.1 1 972 89 LEU CA C 56.13 0.1 1 973 89 LEU CB C 42.28 0.1 1 974 89 LEU CG C 27.09 0.1 1 975 89 LEU CD1 C 25.02 0.1 2 976 89 LEU CD2 C 21.91 0.1 2 977 89 LEU N N 128.27 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 172.47 0.1 1 987 90 TYR CA C 56.23 0.1 1 988 90 TYR CB C 38.56 0.1 1 989 90 TYR CD1 C 133.57 0.1 1 990 90 TYR CD2 C 133.57 0.1 1 991 90 TYR CE1 C 117.41 0.1 1 992 90 TYR CE2 C 117.41 0.1 1 993 90 TYR N N 110.88 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 174.07 0.1 1 1003 91 ARG CA C 55.75 0.1 1 1004 91 ARG CB C 33.92 0.1 1 1005 91 ARG CG C 27.78 0.1 1 1006 91 ARG CD C 44.23 0.1 1 1007 91 ARG N N 117.34 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 54.40 0.1 1 1015 92 ASN CB C 40.95 0.1 1 1016 92 ASN CG C 177.90 0.1 1 1017 92 ASN N N 126.99 0.05 1 1018 92 ASN ND2 N 112.37 0.05 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 118,119,120,121 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Saveframe_category coupling_constants loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name "parvulin 10" loop_ _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_value_error 3JHNHA 2 LYS H 2 LYS HA 7.6 0.5 3JHNHA 3 THR H 3 THR HA 9.0 0.5 3JHNHA 4 ALA H 4 ALA HA 7.8 0.5 3JHNHA 5 ALA H 5 ALA HA 8.9 0.5 3JHNHA 6 ALA H 6 ALA HA 7.6 0.5 3JHNHA 7 LEU H 7 LEU HA 9.1 0.5 3JHNHA 8 HIS H 8 HIS HA 6.3 0.5 3JHNHA 9 ILE H 9 ILE HA 8.4 0.5 3JHNHA 10 LEU H 10 LEU HA 6.0 0.5 3JHNHA 11 VAL H 11 VAL HA 8.2 0.5 3JHNHA 12 LYS H 12 LYS HA 5.3 0.5 3JHNHA 13 GLU H 13 GLU HA 8.0 0.5 3JHNHA 14 GLU H 14 GLU HA 3.2 0.5 3JHNHA 15 LYS H 15 LYS HA 2.6 0.5 3JHNHA 16 LEU H 16 LEU HA 5.4 0.5 3JHNHA 17 ALA H 17 ALA HA 3.6 0.5 3JHNHA 18 LEU H 18 LEU HA 4.0 0.5 3JHNHA 19 ASP H 19 ASP HA 4.0 0.5 3JHNHA 20 LEU H 20 LEU HA 4.3 0.5 3JHNHA 21 LEU H 21 LEU HA 3.2 0.5 3JHNHA 22 GLU H 22 GLU HA 4.3 0.5 3JHNHA 23 GLN H 23 GLN HA 4.5 0.5 3JHNHA 24 ILE H 25 ILE HA 5.1 0.5 3JHNHA 25 LYS H 24 LYS HA 4.5 0.5 3JHNHA 26 ASN H 26 ASN HA 3.5 0.5 3JHNHA 28 ALA H 28 ALA HA 4.7 0.5 3JHNHA 29 ASP H 29 ASP HA 4.8 0.5 3JHNHA 32 LYS H 32 LYS HA 5.3 0.5 3JHNHA 33 LEU H 33 LEU HA 5.2 0.5 3JHNHA 35 LYS H 35 LYS HA 3.6 0.5 3JHNHA 36 LYS H 36 LYS HA 5.8 0.5 3JHNHA 37 HIS H 37 HIS HA 9.1 0.5 3JHNHA 38 SER H 38 SER HA 4.3 0.5 3JHNHA 39 ILE H 39 ILE HA 8.7 0.5 3JHNHA 40 CYS H 40 CYS HA 7.2 0.5 3JHNHA 44 LYS H 44 LYS HA 3.9 0.5 3JHNHA 45 ARG H 45 ARG HA 9.7 0.5 3JHNHA 48 ASP H 48 ASP HA 4.4 0.5 3JHNHA 49 LEU H 49 LEU HA 7.7 0.5 3JHNHA 51 GLU H 51 GLU HA 9.6 0.5 3JHNHA 52 PHE H 52 PHE HA 7.8 0.5 3JHNHA 53 ARG H 53 ARG HA 7.3 0.5 3JHNHA 54 GLN H 54 GLN HA 4.4 0.5 3JHNHA 56 GLN H 56 GLN HA 6.4 0.5 3JHNHA 57 MET H 57 MET HA 5.6 0.5 3JHNHA 61 PHE H 61 PHE HA 7.9 0.5 3JHNHA 63 LYS H 63 LYS HA 3.0 0.5 3JHNHA 64 VAL H 64 VAL HA 6.4 0.5 3JHNHA 65 VAL H 65 VAL HA 2.9 0.5 3JHNHA 66 PHE H 66 PHE HA 9.4 0.5 3JHNHA 67 SER H 67 SER HA 9.7 0.5 3JHNHA 70 VAL H 70 VAL HA 4.4 0.5 3JHNHA 71 LEU H 71 LEU HA 5.2 0.5 3JHNHA 72 GLU H 72 GLU HA 7.9 0.5 3JHNHA 74 THR H 74 THR HA 8.9 0.5 3JHNHA 77 LEU H 77 LEU HA 9.0 0.5 3JHNHA 78 HIS H 78 HIS HA 7.4 0.5 3JHNHA 79 THR H 79 THR HA 5.2 0.5 3JHNHA 81 PHE H 81 PHE HA 7.9 0.5 3JHNHA 83 TYR H 83 TYR HA 8.8 0.5 3JHNHA 84 HIS H 84 HIS HA 9.0 0.5 3JHNHA 85 ILE H 85 ILE HA 9.1 0.5 3JHNHA 86 ILE H 86 ILE HA 8.9 0.5 3JHNHA 87 LYS H 87 LYS HA 7.4 0.5 3JHNHA 88 VAL H 88 VAL HA 7.3 0.5 3JHNHA 89 LEU H 89 LEU HA 8.0 0.5 3JHNHA 90 TYR H 90 TYR HA 4.5 0.5 3JHNHA 91 ARG H 91 ARG HA 8.5 0.5 3JHNHA 92 ASN H 92 ASN HA 8.2 0.5 stop_ save_