data_5298 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for the PPIase domain from E. coli trigger factor ; _BMRB_accession_number 5298 _BMRB_flat_file_name bmr5298.str _Entry_type original _Submission_date 2002-02-20 _Accession_date 2002-02-20 _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 Kozlov Guennadi . . 2 Trempe Jean-Francois . . 3 Perreault Audry . . 4 Wong Molly . . 5 Denisov Aleksej . . 6 Ghandi Shaifali . . 7 Gehring Kalle . . 8 Ekiel Irena . . 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" 446 "13C chemical shifts" 187 "15N chemical shifts" 98 "coupling constants" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-06-25 original author . stop_ _Original_release_date 2003-06-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the closed form of a peptidyl-prolyl isomerase reveals the mechanism of protein folding ; _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 Kozlov Guennadi . . 2 Trempe Jean-Francois . . 3 Perreault Audry . . 4 Wong Molly . . 5 Denisov Aleksej . . 6 Ghandi Shaifali . . 7 Gehring Kalle . . 8 Ekiel Irena . . stop_ _Journal_abbreviation . _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 'trigger factor' stop_ save_ ################################## # Molecular system description # ################################## save_system_PPIase _Saveframe_category molecular_system _Mol_system_name 'PPIase monomer' _Abbreviation_common PPIase _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PPIase $PPIase stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'peptidyl-prolyl cis/trans isomerase' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PPIase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'peptidyl-prolyl isomerase' _Abbreviation_common PPIase _Molecular_mass 11647 _Mol_thiol_state 'not present' _Details 'The N-terminal residues GSHM are a cloning artifact.' ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; GSHMQATWKEKDGAVEAEDR VTIDFTGSVDGEEFEGGKAS DFVLAMGQGRMIPGFEDGIK GHKAGEEFTIDVTFPEEYHA ENLKGKAAKFAINLKKVEER ELPELT ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 GLN 6 ALA 7 THR 8 TRP 9 LYS 10 GLU 11 LYS 12 ASP 13 GLY 14 ALA 15 VAL 16 GLU 17 ALA 18 GLU 19 ASP 20 ARG 21 VAL 22 THR 23 ILE 24 ASP 25 PHE 26 THR 27 GLY 28 SER 29 VAL 30 ASP 31 GLY 32 GLU 33 GLU 34 PHE 35 GLU 36 GLY 37 GLY 38 LYS 39 ALA 40 SER 41 ASP 42 PHE 43 VAL 44 LEU 45 ALA 46 MET 47 GLY 48 GLN 49 GLY 50 ARG 51 MET 52 ILE 53 PRO 54 GLY 55 PHE 56 GLU 57 ASP 58 GLY 59 ILE 60 LYS 61 GLY 62 HIS 63 LYS 64 ALA 65 GLY 66 GLU 67 GLU 68 PHE 69 THR 70 ILE 71 ASP 72 VAL 73 THR 74 PHE 75 PRO 76 GLU 77 GLU 78 TYR 79 HIS 80 ALA 81 GLU 82 ASN 83 LEU 84 LYS 85 GLY 86 LYS 87 ALA 88 ALA 89 LYS 90 PHE 91 ALA 92 ILE 93 ASN 94 LEU 95 LYS 96 LYS 97 VAL 98 GLU 99 GLU 100 ARG 101 GLU 102 LEU 103 PRO 104 GLU 105 LEU 106 THR 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 BMRB 19835 entity_2 96.23 443 100.00 100.00 4.45e-63 BMRB 19836 entity_2 96.23 443 100.00 100.00 4.45e-63 BMRB 19837 entity_2 96.23 443 100.00 100.00 4.45e-63 PDB 1L1P "Solution Structure Of The Ppiase Domain From E. Coli Trigger Factor" 100.00 106 100.00 100.00 1.16e-68 PDB 1W26 "Trigger Factor In Complex With The Ribosome Forms A Molecular Cradle For Nascent Proteins" 97.17 432 97.09 97.09 2.83e-61 PDB 2MLX "Nmr Structure Of E. Coli Trigger Factor In Complex With Unfolded Phoa220-310" 96.23 443 100.00 100.00 4.45e-63 PDB 2MLY "Nmr Structure Of E. Coli Trigger Factor In Complex With Unfolded Phoa1-150" 96.23 443 100.00 100.00 4.45e-63 PDB 2MLZ "Nmr Structure Of E. Coli Trigger Factor In Complex With Unfolded Phoa365-471" 96.23 443 100.00 100.00 4.45e-63 PDB 2VRH "Structure Of The E. Coli Trigger Factor Bound To A Translating Ribosome" 97.17 432 97.09 97.09 2.83e-61 DBJ BAB33913 "trigger factor [Escherichia coli O157:H7 str. Sakai]" 96.23 432 100.00 100.00 1.86e-63 DBJ BAD98926 "trigger factor tag [Expression vector pColdTF]" 96.23 489 100.00 100.00 1.52e-62 DBJ BAE76216 "peptidyl-prolyl cis/trans isomerase [Escherichia coli str. K-12 substr. W3110]" 96.23 432 100.00 100.00 1.86e-63 DBJ BAG75986 "trigger factor [Escherichia coli SE11]" 96.23 432 99.02 100.00 6.29e-63 DBJ BAH62052 "trigger factor [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" 96.23 432 97.06 99.02 9.44e-62 EMBL CAP74970 "Trigger factor [Escherichia coli LF82]" 96.23 432 100.00 100.00 2.05e-63 EMBL CAQ30908 "trigger factor; a molecular chaperone involved in cell division [Escherichia coli BL21(DE3)]" 96.23 432 100.00 100.00 1.86e-63 EMBL CAQ90076 "peptidyl-prolyl cis/trans isomerase (trigger factor) [Escherichia fergusonii ATCC 35469]" 96.23 432 97.06 99.02 1.46e-61 EMBL CAQ97312 "peptidyl-prolyl cis/trans isomerase (trigger factor) [Escherichia coli IAI1]" 96.23 432 100.00 100.00 1.86e-63 EMBL CAR01780 "peptidyl-prolyl cis/trans isomerase (trigger factor) [Escherichia coli S88]" 96.23 429 100.00 100.00 1.75e-63 GB AAA62791 "trigger factor [Escherichia coli]" 96.23 432 100.00 100.00 1.82e-63 GB AAB40192 "trigger factor [Escherichia coli]" 96.23 432 100.00 100.00 1.86e-63 GB AAC73539 "peptidyl-prolyl cis/trans isomerase (trigger factor) [Escherichia coli str. K-12 substr. MG1655]" 96.23 432 100.00 100.00 1.86e-63 GB AAG54786 "trigger factor; a molecular chaperone involved in cell division [Escherichia coli O157:H7 str. EDL933]" 96.23 432 100.00 100.00 1.86e-63 GB AAN42037 "trigger factor [Shigella flexneri 2a str. 301]" 96.23 432 100.00 100.00 1.86e-63 REF NP_286178 "trigger factor [Escherichia coli O157:H7 str. EDL933]" 96.23 432 100.00 100.00 1.86e-63 REF NP_308517 "trigger factor [Escherichia coli O157:H7 str. Sakai]" 96.23 432 100.00 100.00 1.86e-63 REF NP_414970 "peptidyl-prolyl cis/trans isomerase (trigger factor) [Escherichia coli str. K-12 substr. MG1655]" 96.23 432 100.00 100.00 1.86e-63 REF NP_706330 "trigger factor [Shigella flexneri 2a str. 301]" 96.23 432 100.00 100.00 1.86e-63 REF NP_752485 "trigger factor [Escherichia coli CFT073]" 96.23 432 100.00 100.00 2.05e-63 SP A1A8A5 "RecName: Full=Trigger factor; Short=TF; AltName: Full=PPIase [Escherichia coli APEC O1]" 96.23 429 100.00 100.00 1.75e-63 SP A6T5H9 "RecName: Full=Trigger factor; Short=TF; AltName: Full=PPIase [Klebsiella pneumoniae subsp. pneumoniae MGH 78578]" 96.23 432 97.06 99.02 9.44e-62 SP A7ZIJ4 "RecName: Full=Trigger factor; Short=TF; AltName: Full=PPIase [Escherichia coli E24377A]" 96.23 432 99.02 100.00 6.29e-63 SP A7ZX94 "RecName: Full=Trigger factor; Short=TF; AltName: Full=PPIase [Escherichia coli HS]" 96.23 432 100.00 100.00 1.86e-63 SP A8AK17 "RecName: Full=Trigger factor; Short=TF; AltName: Full=PPIase [Citrobacter koseri ATCC BAA-895]" 96.23 432 97.06 99.02 8.76e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PPIase 'E. coli' 562 Eubacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $PPIase 'recombinant technology' 'E. coli' Escherichia coli BL21 plasmid . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PPIase . mM 2.0 3.0 . NaCl 100 mM . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PPIase . mM 2.0 3.0 [U-15N] NaCl 100 mM . . . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PPIase . mM 2.0 3.0 '[U-13C; U-15N]' NaCl 100 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.1 loop_ _Task 'data collection' stop_ _Details . save_ save_GIFA _Saveframe_category software _Name GIFA _Version 4.31 loop_ _Task 'data processing' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task 'peak assignments' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label . save_ save_3D_1H-1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _Sample_label . save_ save_3D_1H-1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _Sample_label . save_ save_3D_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label . save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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 6.8 0.1 n/a temperature 303 1 K 'ionic strength' 0.1 . M pressure 1 . atm 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 $sample_3 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name PPIase _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 4 MET CA C 54.8 0.20 1 2 . 4 MET CB C 32.6 0.20 1 3 . 5 GLN N N 121.5 0.25 1 4 . 5 GLN H H 8.60 0.01 1 5 . 5 GLN CA C 55.1 0.20 1 6 . 5 GLN HA H 4.61 0.01 1 7 . 5 GLN CB C 29.3 0.20 1 8 . 5 GLN HB2 H 2.34 0.01 2 9 . 5 GLN HB3 H 2.21 0.01 2 10 . 5 GLN HG2 H 2.77 0.01 2 11 . 5 GLN HG3 H 2.61 0.01 2 12 . 6 ALA N N 125.4 0.25 1 13 . 6 ALA H H 8.53 0.01 1 14 . 6 ALA CA C 52.0 0.20 1 15 . 6 ALA HA H 4.56 0.01 1 16 . 6 ALA CB C 19.4 0.20 1 17 . 6 ALA HB H 1.40 0.01 1 18 . 7 THR N N 115.0 0.25 1 19 . 7 THR H H 8.37 0.01 1 20 . 7 THR CA C 61.1 0.20 1 21 . 7 THR HA H 4.68 0.01 1 22 . 7 THR CB C 70.2 0.20 1 23 . 7 THR HB H 4.38 0.01 1 24 . 7 THR HG2 H 1.40 0.01 1 25 . 8 TRP N N 123.3 0.25 1 26 . 8 TRP H H 8.63 0.01 1 27 . 8 TRP CA C 56.0 0.20 1 28 . 8 TRP HA H 5.29 0.01 1 29 . 8 TRP CB C 32.4 0.20 1 30 . 8 TRP HB2 H 3.14 0.01 2 31 . 8 TRP HB3 H 2.99 0.01 2 32 . 8 TRP HD1 H 7.29 0.01 1 33 . 8 TRP HE3 H 7.22 0.01 1 34 . 8 TRP HE1 H 10.12 0.01 1 35 . 8 TRP HZ3 H 7.31 0.01 1 36 . 8 TRP HZ2 H 7.59 0.01 1 37 . 8 TRP HH2 H 7.42 0.01 1 38 . 9 LYS N N 121.8 0.25 1 39 . 9 LYS H H 9.78 0.01 1 40 . 9 LYS CA C 54.0 0.20 1 41 . 9 LYS HA H 5.19 0.01 1 42 . 9 LYS CB C 35.6 0.20 1 43 . 9 LYS HB2 H 2.09 0.01 2 44 . 9 LYS HB3 H 1.65 0.01 2 45 . 9 LYS HG2 H 1.66 0.01 2 46 . 9 LYS HD3 H 1.94 0.01 2 47 . 9 LYS HE2 H 3.15 0.01 2 48 . 10 GLU N N 124.2 0.25 1 49 . 10 GLU H H 9.11 0.01 1 50 . 10 GLU CA C 58.0 0.20 1 51 . 10 GLU HA H 4.67 0.01 1 52 . 10 GLU CB C 30.0 0.20 1 53 . 10 GLU HB2 H 2.29 0.01 2 54 . 10 GLU HB3 H 2.50 0.01 2 55 . 10 GLU HG2 H 2.69 0.01 2 56 . 11 LYS N N 123.9 0.25 1 57 . 11 LYS H H 9.08 0.01 1 58 . 11 LYS CA C 54.1 0.20 1 59 . 11 LYS HA H 5.02 0.01 1 60 . 11 LYS CB C 35.7 0.20 1 61 . 11 LYS HB2 H 1.93 0.01 2 62 . 11 LYS HG2 H 1.39 0.01 2 63 . 11 LYS HD2 H 1.71 0.01 2 64 . 12 ASP N N 123.6 0.25 1 65 . 12 ASP H H 8.95 0.01 1 66 . 12 ASP CA C 53.0 0.20 1 67 . 12 ASP HA H 5.12 0.01 1 68 . 12 ASP CB C 40.1 0.20 1 69 . 12 ASP HB2 H 2.97 0.01 2 70 . 12 ASP HB3 H 2.91 0.01 2 71 . 13 GLY N N 106.4 0.25 1 72 . 13 GLY H H 7.52 0.01 1 73 . 13 GLY CA C 43.8 0.20 1 74 . 13 GLY HA2 H 4.42 0.01 2 75 . 13 GLY HA3 H 4.14 0.01 2 76 . 14 ALA N N 120.0 0.25 1 77 . 14 ALA H H 8.47 0.01 1 78 . 14 ALA CA C 50.8 0.20 1 79 . 14 ALA HA H 4.43 0.01 1 80 . 14 ALA CB C 19.9 0.20 1 81 . 14 ALA HB H 1.35 0.01 1 82 . 15 VAL N N 119.1 0.25 1 83 . 15 VAL H H 8.98 0.01 1 84 . 15 VAL CA C 64.0 0.20 1 85 . 15 VAL HA H 4.11 0.01 1 86 . 15 VAL CB C 32.5 0.20 1 87 . 15 VAL HB H 2.35 0.01 1 88 . 15 VAL HG1 H 1.45 0.01 2 89 . 15 VAL HG2 H 1.26 0.01 2 90 . 16 GLU N N 132.2 0.25 1 91 . 16 GLU H H 9.88 0.01 1 92 . 16 GLU CA C 54.7 0.20 1 93 . 16 GLU HA H 4.75 0.01 1 94 . 16 GLU CB C 32.2 0.20 1 95 . 16 GLU HB2 H 2.58 0.01 2 96 . 16 GLU HB3 H 2.11 0.01 2 97 . 16 GLU HG2 H 2.46 0.01 2 98 . 17 ALA N N 117.4 0.25 1 99 . 17 ALA H H 8.53 0.01 1 100 . 17 ALA CA C 55.0 0.20 1 101 . 17 ALA HA H 4.16 0.01 1 102 . 17 ALA CB C 19.7 0.20 1 103 . 17 ALA HB H 1.73 0.01 1 104 . 18 GLU N N 112.0 0.25 1 105 . 18 GLU H H 8.35 0.01 1 106 . 18 GLU CA C 55.0 0.20 1 107 . 18 GLU HA H 4.89 0.01 1 108 . 18 GLU CB C 28.9 0.20 1 109 . 18 GLU HB2 H 2.45 0.01 2 110 . 18 GLU HB3 H 2.23 0.01 2 111 . 18 GLU HG2 H 2.71 0.01 2 112 . 19 ASP N N 122.7 0.25 1 113 . 19 ASP H H 7.52 0.01 1 114 . 19 ASP CA C 55.1 0.20 1 115 . 19 ASP HA H 5.47 0.01 1 116 . 19 ASP CB C 41.8 0.20 1 117 . 19 ASP HB2 H 3.32 0.01 2 118 . 19 ASP HB3 H 3.02 0.01 2 119 . 20 ARG N N 118.5 0.25 1 120 . 20 ARG H H 9.12 0.01 1 121 . 20 ARG CA C 54.6 0.20 1 122 . 20 ARG HA H 5.46 0.01 1 123 . 20 ARG CB C 33.8 0.20 1 124 . 20 ARG HB2 H 2.11 0.01 2 125 . 20 ARG HB3 H 1.81 0.01 2 126 . 21 VAL N N 119.5 0.25 1 127 . 21 VAL H H 9.25 0.01 1 128 . 21 VAL CA C 57.9 0.20 1 129 . 21 VAL HA H 5.61 0.01 1 130 . 21 VAL CB C 34.0 0.20 1 131 . 21 VAL HB H 2.41 0.01 1 132 . 21 VAL HG1 H 1.36 0.01 1 133 . 21 VAL HG2 H 1.36 0.01 1 134 . 22 THR N N 119.1 0.25 1 135 . 22 THR H H 8.70 0.01 1 136 . 22 THR CA C 61.6 0.20 1 137 . 22 THR HA H 5.47 0.01 1 138 . 22 THR CB C 69.0 0.20 1 139 . 22 THR HB H 4.11 0.01 1 140 . 22 THR HG2 H 1.16 0.01 1 141 . 23 ILE N N 119.8 0.25 1 142 . 23 ILE H H 9.82 0.01 1 143 . 23 ILE CA C 58.1 0.20 1 144 . 23 ILE HA H 5.97 0.01 1 145 . 23 ILE CB C 42.2 0.20 1 146 . 24 ASP N N 119.1 0.25 1 147 . 24 ASP H H 8.78 0.01 1 148 . 24 ASP CA C 52.4 0.20 1 149 . 24 ASP HA H 5.58 0.01 1 150 . 24 ASP CB C 42.3 0.20 1 151 . 24 ASP HB2 H 3.24 0.01 2 152 . 24 ASP HB3 H 2.85 0.01 2 153 . 25 PHE N N 114.7 0.25 1 154 . 25 PHE H H 8.81 0.01 1 155 . 25 PHE CA C 55.6 0.20 1 156 . 25 PHE HA H 6.32 0.01 1 157 . 25 PHE CB C 43.3 0.20 1 158 . 25 PHE HB2 H 3.29 0.01 2 159 . 25 PHE HB3 H 3.22 0.01 2 160 . 25 PHE HD1 H 7.41 0.01 3 161 . 25 PHE HE1 H 6.68 0.01 3 162 . 25 PHE HZ H 6.87 0.01 1 163 . 26 THR N N 115.0 0.25 1 164 . 26 THR H H 8.80 0.01 1 165 . 26 THR CA C 61.7 0.20 1 166 . 26 THR HA H 5.14 0.01 1 167 . 26 THR CB C 71.3 0.20 1 168 . 26 THR HB H 4.27 0.01 1 169 . 26 THR HG2 H 1.32 0.01 1 170 . 27 GLY N N 119.1 0.25 1 171 . 27 GLY H H 9.73 0.01 1 172 . 27 GLY CA C 44.4 0.20 1 173 . 27 GLY HA2 H 4.99 0.01 2 174 . 27 GLY HA3 H 2.86 0.01 2 175 . 28 SER N N 115.0 0.25 1 176 . 28 SER H H 9.16 0.01 1 177 . 28 SER CA C 56.9 0.20 1 178 . 28 SER HA H 5.25 0.01 1 179 . 28 SER CB C 65.8 0.20 1 180 . 28 SER HB2 H 3.81 0.01 2 181 . 28 SER HB3 H 3.56 0.01 2 182 . 29 VAL N N 120.6 0.25 1 183 . 29 VAL H H 9.17 0.01 1 184 . 29 VAL CA C 61.1 0.20 1 185 . 29 VAL HA H 4.72 0.01 1 186 . 29 VAL CB C 34.2 0.20 1 187 . 29 VAL HB H 2.12 0.01 1 188 . 29 VAL HG1 H 1.12 0.01 2 189 . 29 VAL HG2 H 1.03 0.01 2 190 . 30 ASP N N 129.2 0.25 1 191 . 30 ASP H H 9.82 0.01 1 192 . 30 ASP CA C 55.1 0.20 1 193 . 30 ASP HA H 4.54 0.01 1 194 . 30 ASP CB C 39.2 0.20 1 195 . 30 ASP HB2 H 3.24 0.01 2 196 . 30 ASP HB3 H 2.95 0.01 2 197 . 31 GLY N N 102.2 0.25 1 198 . 31 GLY H H 8.83 0.01 1 199 . 31 GLY CA C 44.8 0.20 1 200 . 31 GLY HA3 H 4.44 0.01 2 201 . 32 GLU N N 120.6 0.25 1 202 . 32 GLU H H 8.16 0.01 1 203 . 32 GLU CA C 54.5 0.20 1 204 . 32 GLU HA H 4.98 0.01 1 205 . 32 GLU CB C 31.6 0.20 1 206 . 32 GLU HB2 H 2.40 0.01 2 207 . 32 GLU HB3 H 2.24 0.01 2 208 . 32 GLU HG2 H 2.59 0.01 2 209 . 33 GLU N N 124.8 0.25 1 210 . 33 GLU H H 8.98 0.01 1 211 . 33 GLU CA C 56.7 0.20 1 212 . 33 GLU HA H 4.70 0.01 1 213 . 33 GLU CB C 30.0 0.20 1 214 . 33 GLU HB2 H 2.27 0.01 2 215 . 33 GLU HB3 H 2.10 0.01 2 216 . 33 GLU HG2 H 2.52 0.01 2 217 . 33 GLU HG3 H 2.36 0.01 2 218 . 34 PHE N N 116.7 0.25 1 219 . 34 PHE H H 7.51 0.01 1 220 . 34 PHE CA C 54.1 0.20 1 221 . 34 PHE HA H 5.30 0.01 1 222 . 34 PHE CB C 41.1 0.20 1 223 . 34 PHE HB2 H 3.36 0.01 2 224 . 34 PHE HB3 H 3.23 0.01 2 225 . 35 GLU N N 124.5 0.25 1 226 . 35 GLU H H 9.26 0.01 1 227 . 35 GLU CA C 57.8 0.20 1 228 . 35 GLU HA H 4.41 0.01 1 229 . 35 GLU CB C 28.8 0.20 1 230 . 35 GLU HB3 H 2.33 0.01 2 231 . 35 GLU HG2 H 2.60 0.01 2 232 . 36 GLY N N 114.4 0.25 1 233 . 36 GLY H H 9.18 0.01 1 234 . 36 GLY CA C 45.2 0.20 1 235 . 36 GLY HA2 H 4.66 0.01 2 236 . 36 GLY HA3 H 4.22 0.01 2 237 . 37 GLY N N 107.9 0.25 1 238 . 37 GLY H H 8.23 0.01 1 239 . 37 GLY CA C 46.0 0.20 1 240 . 37 GLY HA2 H 4.28 0.01 2 241 . 37 GLY HA3 H 3.10 0.01 2 242 . 38 LYS N N 118.3 0.25 1 243 . 38 LYS H H 7.74 0.01 1 244 . 38 LYS CA C 53.9 0.20 1 245 . 38 LYS HA H 5.49 0.01 1 246 . 38 LYS CB C 33.3 0.20 1 247 . 38 LYS HB2 H 1.98 0.01 2 248 . 38 LYS HB3 H 1.89 0.01 2 249 . 38 LYS HG2 H 1.72 0.01 2 250 . 38 LYS HE2 H 3.39 0.01 2 251 . 38 LYS HE3 H 3.35 0.01 2 252 . 39 ALA N N 125.0 0.25 1 253 . 39 ALA H H 8.29 0.01 1 254 . 39 ALA CA C 51.4 0.20 1 255 . 39 ALA HA H 4.55 0.01 1 256 . 39 ALA CB C 22.6 0.20 1 257 . 39 ALA HB H 0.83 0.01 1 258 . 40 SER N N 115.6 0.25 1 259 . 40 SER H H 8.62 0.01 1 260 . 40 SER CA C 55.7 0.20 1 261 . 40 SER HA H 5.34 0.01 1 262 . 40 SER CB C 65.0 0.20 1 263 . 40 SER HB2 H 3.89 0.01 2 264 . 40 SER HB3 H 3.79 0.01 2 265 . 41 ASP N N 123.6 0.25 1 266 . 41 ASP H H 9.86 0.01 1 267 . 41 ASP CA C 55.8 0.20 1 268 . 41 ASP HA H 4.03 0.01 1 269 . 41 ASP CB C 39.2 0.20 1 270 . 41 ASP HB2 H 2.86 0.01 2 271 . 41 ASP HB3 H 2.79 0.01 2 272 . 42 PHE N N 121.5 0.25 1 273 . 42 PHE H H 9.40 0.01 1 274 . 42 PHE CA C 57.4 0.20 1 275 . 42 PHE HA H 4.66 0.01 1 276 . 42 PHE CB C 39.7 0.20 1 277 . 42 PHE HB2 H 3.50 0.01 2 278 . 42 PHE HB3 H 2.90 0.01 2 279 . 42 PHE HD1 H 7.40 0.01 3 280 . 43 VAL N N 129.3 0.25 1 281 . 43 VAL H H 8.12 0.01 1 282 . 43 VAL CA C 61.6 0.20 1 283 . 43 VAL HA H 4.74 0.01 1 284 . 43 VAL CB C 31.0 0.20 1 285 . 43 VAL HB H 1.88 0.01 1 286 . 43 VAL HG1 H 1.04 0.01 2 287 . 43 VAL HG2 H 0.66 0.01 2 288 . 44 LEU N N 131.0 0.25 1 289 . 44 LEU H H 9.54 0.01 1 290 . 44 LEU CA C 52.6 0.20 1 291 . 44 LEU HA H 4.61 0.01 1 292 . 44 LEU CB C 44.3 0.20 1 293 . 44 LEU HB2 H 2.17 0.01 2 294 . 45 ALA N N 132.5 0.25 1 295 . 45 ALA H H 8.80 0.01 1 296 . 45 ALA CA C 51.4 0.20 1 297 . 45 ALA HA H 4.53 0.01 1 298 . 45 ALA CB C 16.5 0.20 1 299 . 45 ALA HB H 1.49 0.01 1 300 . 46 MET N N 125.1 0.25 1 301 . 46 MET H H 8.84 0.01 1 302 . 46 MET CA C 56.6 0.20 1 303 . 46 MET CB C 33.0 0.20 1 304 . 46 MET HB2 H 2.82 0.01 2 305 . 46 MET HB3 H 2.60 0.01 2 306 . 46 MET HE H 0.92 0.01 1 307 . 47 GLY N N 109.9 0.25 1 308 . 47 GLY H H 10.41 0.01 1 309 . 47 GLY CA C 46.0 0.20 1 310 . 47 GLY HA2 H 4.52 0.01 2 311 . 47 GLY HA3 H 4.15 0.01 2 312 . 48 GLN N N 118.6 0.25 1 313 . 48 GLN H H 9.26 0.01 1 314 . 48 GLN CA C 53.8 0.20 1 315 . 48 GLN HA H 4.86 0.01 1 316 . 48 GLN CB C 29.3 0.20 1 317 . 48 GLN HB3 H 2.06 0.01 2 318 . 48 GLN HG3 H 2.70 0.01 2 319 . 49 GLY N N 110.9 0.25 1 320 . 49 GLY H H 9.36 0.01 1 321 . 49 GLY CA C 46.1 0.20 1 322 . 49 GLY HA2 H 4.27 0.01 2 323 . 49 GLY HA3 H 4.21 0.01 2 324 . 50 ARG N N 117.9 0.25 1 325 . 50 ARG H H 8.59 0.01 1 326 . 50 ARG CA C 56.9 0.20 1 327 . 50 ARG HA H 4.41 0.01 1 328 . 50 ARG CB C 30.3 0.20 1 329 . 50 ARG HB3 H 1.95 0.01 2 330 . 51 MET N N 114.7 0.25 1 331 . 51 MET H H 8.24 0.01 1 332 . 51 MET CA C 51.7 0.20 1 333 . 51 MET HA H 5.12 0.01 1 334 . 51 MET CB C 34.3 0.20 1 335 . 51 MET HB2 H 2.21 0.01 2 336 . 51 MET HB3 H 1.76 0.01 2 337 . 51 MET HG2 H 2.58 0.01 2 338 . 51 MET HG3 H 1.75 0.01 2 339 . 52 ILE N N 115.6 0.25 1 340 . 52 ILE H H 7.83 0.01 1 341 . 52 ILE CA C 59.8 0.20 1 342 . 52 ILE HA H 4.66 0.01 1 343 . 52 ILE CB C 36.8 0.20 1 344 . 52 ILE HB H 2.19 0.01 1 345 . 52 ILE HG2 H 1.25 0.01 1 346 . 52 ILE HG12 H 1.53 0.01 2 347 . 52 ILE HG13 H 1.18 0.01 2 348 . 52 ILE HD1 H 0.55 0.01 1 349 . 54 GLY N N 110.8 0.25 1 350 . 54 GLY H H 8.77 0.01 1 351 . 54 GLY HA2 H 4.51 0.01 2 352 . 54 GLY HA3 H 4.00 0.01 2 353 . 55 PHE N N 122.7 0.25 1 354 . 55 PHE H H 8.03 0.01 1 355 . 55 PHE HA H 3.98 0.01 1 356 . 55 PHE HB2 H 3.35 0.01 2 357 . 55 PHE HB3 H 2.72 0.01 2 358 . 55 PHE HD1 H 6.45 0.01 3 359 . 55 PHE HE1 H 6.03 0.01 3 360 . 57 ASP N N 117.4 0.25 1 361 . 57 ASP H H 8.61 0.01 1 362 . 57 ASP CA C 56.7 0.20 1 363 . 57 ASP HA H 4.44 0.01 1 364 . 57 ASP CB C 40.2 0.20 1 365 . 57 ASP HB2 H 2.89 0.01 2 366 . 57 ASP HB3 H 2.77 0.01 2 367 . 58 GLY N N 103.4 0.25 1 368 . 58 GLY H H 7.65 0.01 1 369 . 58 GLY CA C 45.6 0.20 1 370 . 58 GLY HA2 H 4.38 0.01 2 371 . 58 GLY HA3 H 3.84 0.01 2 372 . 59 ILE N N 118.8 0.25 1 373 . 59 ILE H H 7.58 0.01 1 374 . 59 ILE CA C 62.7 0.20 1 375 . 59 ILE HA H 4.10 0.01 1 376 . 59 ILE CB C 38.4 0.20 1 377 . 59 ILE HB H 2.18 0.01 1 378 . 59 ILE HG2 H 1.41 0.01 1 379 . 59 ILE HG12 H 2.08 0.01 2 380 . 59 ILE HD1 H 0.98 0.01 1 381 . 60 LYS N N 117.7 0.25 1 382 . 60 LYS H H 7.25 0.01 1 383 . 60 LYS CA C 58.2 0.20 1 384 . 60 LYS HA H 3.81 0.01 1 385 . 60 LYS CB C 32.2 0.20 1 386 . 60 LYS HB2 H 2.05 0.01 2 387 . 60 LYS HB3 H 1.97 0.01 2 388 . 60 LYS HG2 H 1.85 0.01 2 389 . 60 LYS HG3 H 1.35 0.01 2 390 . 61 GLY N N 109.3 0.25 1 391 . 61 GLY H H 9.14 0.01 1 392 . 61 GLY CA C 44.8 0.20 1 393 . 61 GLY HA2 H 4.45 0.01 2 394 . 61 GLY HA3 H 3.80 0.01 2 395 . 62 HIS N N 117.7 0.25 1 396 . 62 HIS H H 7.75 0.01 1 397 . 62 HIS CA C 55.2 0.20 1 398 . 62 HIS HA H 4.88 0.01 1 399 . 62 HIS CB C 29.8 0.20 1 400 . 62 HIS HB2 H 3.12 0.01 2 401 . 62 HIS HB3 H 3.04 0.01 2 402 . 63 LYS N N 118.0 0.25 1 403 . 63 LYS H H 8.86 0.01 1 404 . 63 LYS CA C 54.4 0.20 1 405 . 63 LYS HA H 4.92 0.01 1 406 . 63 LYS CB C 36.0 0.20 1 407 . 63 LYS HB2 H 2.02 0.01 2 408 . 63 LYS HB3 H 1.90 0.01 2 409 . 63 LYS HG2 H 1.57 0.01 2 410 . 63 LYS HG3 H 1.39 0.01 2 411 . 64 ALA N N 121.0 0.25 1 412 . 64 ALA H H 8.99 0.01 1 413 . 64 ALA CA C 53.5 0.20 1 414 . 64 ALA HA H 4.10 0.01 1 415 . 64 ALA CB C 17.7 0.20 1 416 . 64 ALA HB H 1.63 0.01 1 417 . 65 GLY N N 110.6 0.25 1 418 . 65 GLY H H 9.42 0.01 1 419 . 65 GLY CA C 44.3 0.20 1 420 . 65 GLY HA2 H 4.73 0.01 2 421 . 65 GLY HA3 H 4.08 0.01 2 422 . 66 GLU N N 119.8 0.25 1 423 . 66 GLU H H 8.16 0.01 1 424 . 66 GLU CA C 57.0 0.20 1 425 . 66 GLU HA H 4.86 0.01 1 426 . 66 GLU CB C 32.3 0.20 1 427 . 66 GLU HB2 H 2.81 0.01 2 428 . 66 GLU HG2 H 2.56 0.01 2 429 . 67 GLU N N 119.7 0.25 1 430 . 67 GLU H H 8.51 0.01 1 431 . 67 GLU CA C 54.1 0.20 1 432 . 67 GLU HA H 5.64 0.01 1 433 . 67 GLU CB C 31.9 0.20 1 434 . 67 GLU HB2 H 2.27 0.01 2 435 . 67 GLU HB3 H 2.15 0.01 2 436 . 67 GLU HG3 H 2.36 0.01 2 437 . 68 PHE N N 120.3 0.25 1 438 . 68 PHE H H 8.52 0.01 1 439 . 68 PHE CA C 55.3 0.20 1 440 . 68 PHE HA H 5.24 0.01 1 441 . 68 PHE CB C 38.7 0.20 1 442 . 68 PHE HB2 H 3.42 0.01 2 443 . 68 PHE HB3 H 3.20 0.01 2 444 . 68 PHE HD1 H 6.76 0.01 3 445 . 68 PHE HE1 H 7.03 0.01 3 446 . 69 THR N N 115.2 0.25 1 447 . 69 THR H H 8.94 0.01 1 448 . 69 THR CA C 60.2 0.20 1 449 . 69 THR HA H 5.78 0.01 1 450 . 69 THR CB C 70.7 0.20 1 451 . 69 THR HB H 4.20 0.01 1 452 . 69 THR HG2 H 1.34 0.01 1 453 . 70 ILE N N 119.5 0.25 1 454 . 70 ILE H H 9.22 0.01 1 455 . 70 ILE CA C 59.1 0.20 1 456 . 70 ILE HA H 5.07 0.01 1 457 . 70 ILE CB C 41.1 0.20 1 458 . 70 ILE HB H 2.11 0.01 1 459 . 70 ILE HG2 H 1.11 0.01 1 460 . 70 ILE HG12 H 1.59 0.01 2 461 . 70 ILE HD1 H 0.46 0.01 1 462 . 71 ASP N N 123.0 0.25 1 463 . 71 ASP H H 8.69 0.01 1 464 . 71 ASP CA C 53.4 0.20 1 465 . 71 ASP HA H 5.70 0.01 1 466 . 71 ASP CB C 42.7 0.20 1 467 . 71 ASP HB2 H 2.89 0.01 2 468 . 71 ASP HB3 H 2.74 0.01 2 469 . 72 VAL N N 118.8 0.25 1 470 . 72 VAL H H 8.86 0.01 1 471 . 72 VAL CA C 59.5 0.20 1 472 . 72 VAL HA H 4.76 0.01 1 473 . 72 VAL CB C 35.8 0.20 1 474 . 72 VAL HB H 2.12 0.01 1 475 . 72 VAL HG1 H 0.88 0.01 2 476 . 72 VAL HG2 H 0.85 0.01 2 477 . 73 THR N N 120.0 0.25 1 478 . 73 THR H H 8.78 0.01 1 479 . 73 THR CA C 60.8 0.20 1 480 . 73 THR HA H 5.17 0.01 1 481 . 73 THR CB C 69.7 0.20 1 482 . 73 THR HB H 4.04 0.01 1 483 . 73 THR HG2 H 1.25 0.01 1 484 . 74 PHE N N 127.5 0.25 1 485 . 74 PHE H H 9.14 0.01 1 486 . 74 PHE CA C 57.6 0.20 1 487 . 74 PHE HA H 4.35 0.01 1 488 . 74 PHE CB C 39.0 0.20 1 489 . 74 PHE HB2 H 3.48 0.01 2 490 . 74 PHE HB3 H 2.47 0.01 2 491 . 74 PHE HD1 H 6.67 0.01 3 492 . 74 PHE HZ H 7.23 0.01 1 493 . 75 PRO CA C 62.2 0.20 1 494 . 75 PRO HA H 4.75 0.01 1 495 . 75 PRO CB C 32.4 0.20 1 496 . 76 GLU N N 123.0 0.25 1 497 . 76 GLU H H 9.18 0.01 1 498 . 76 GLU CA C 59.0 0.20 1 499 . 76 GLU HA H 4.14 0.01 1 500 . 76 GLU CB C 28.8 0.20 1 501 . 76 GLU HB2 H 2.60 0.01 2 502 . 76 GLU HB3 H 2.27 0.01 2 503 . 76 GLU HG2 H 2.84 0.01 2 504 . 77 GLU N N 114.7 0.25 1 505 . 77 GLU H H 8.45 0.01 1 506 . 77 GLU CA C 55.0 0.20 1 507 . 77 GLU HA H 4.75 0.01 1 508 . 77 GLU CB C 28.3 0.20 1 509 . 77 GLU HB3 H 2.19 0.01 2 510 . 77 GLU HG2 H 2.40 0.01 2 511 . 77 GLU HG3 H 2.49 0.01 2 512 . 78 TYR N N 122.1 0.25 1 513 . 78 TYR H H 7.68 0.01 1 514 . 78 TYR CA C 58.8 0.20 1 515 . 78 TYR HA H 4.66 0.01 1 516 . 78 TYR CB C 39.7 0.20 1 517 . 78 TYR HB2 H 3.65 0.01 2 518 . 78 TYR HB3 H 2.65 0.01 2 519 . 78 TYR HD1 H 7.35 0.01 3 520 . 78 TYR HE1 H 6.95 0.01 3 521 . 79 HIS N N 120.6 0.25 1 522 . 79 HIS H H 7.21 0.01 1 523 . 79 HIS CA C 58.3 0.20 1 524 . 79 HIS HA H 4.38 0.01 1 525 . 79 HIS CB C 29.0 0.20 1 526 . 79 HIS HB2 H 3.29 0.01 2 527 . 79 HIS HB3 H 3.22 0.01 2 528 . 80 ALA N N 122.4 0.25 1 529 . 80 ALA H H 5.89 0.01 1 530 . 80 ALA CA C 50.7 0.20 1 531 . 80 ALA HA H 4.77 0.01 1 532 . 80 ALA CB C 18.1 0.20 1 533 . 80 ALA HB H 1.41 0.01 1 534 . 81 GLU N N 126.9 0.25 1 535 . 81 GLU H H 9.18 0.01 1 536 . 81 GLU CA C 59.5 0.20 1 537 . 81 GLU HA H 4.02 0.01 1 538 . 81 GLU CB C 29.4 0.20 1 539 . 81 GLU HG2 H 2.56 0.01 2 540 . 82 ASN N N 112.9 0.25 1 541 . 82 ASN H H 8.97 0.01 1 542 . 82 ASN CA C 54.1 0.20 1 543 . 82 ASN HA H 4.69 0.01 1 544 . 82 ASN CB C 36.6 0.20 1 545 . 82 ASN HB2 H 3.01 0.01 2 546 . 82 ASN HB3 H 2.97 0.01 2 547 . 83 LEU N N 117.3 0.25 1 548 . 83 LEU H H 7.35 0.01 1 549 . 83 LEU CA C 54.0 0.20 1 550 . 83 LEU HA H 4.31 0.01 1 551 . 83 LEU CB C 43.2 0.20 1 552 . 83 LEU HB2 H 0.44 0.01 1 553 . 83 LEU HB3 H 0.44 0.01 1 554 . 83 LEU HD1 H 0.37 0.01 2 555 . 83 LEU HD2 H 0.07 0.01 2 556 . 84 LYS N N 117.4 0.25 1 557 . 84 LYS H H 7.27 0.01 1 558 . 84 LYS CA C 58.0 0.20 1 559 . 84 LYS HA H 4.07 0.01 1 560 . 84 LYS CB C 32.2 0.20 1 561 . 84 LYS HB2 H 2.17 0.01 2 562 . 84 LYS HB3 H 2.08 0.01 2 563 . 84 LYS HG2 H 1.81 0.01 2 564 . 84 LYS HG3 H 1.74 0.01 2 565 . 85 GLY N N 111.2 0.25 1 566 . 85 GLY H H 7.40 0.01 1 567 . 85 GLY CA C 45.7 0.20 1 568 . 85 GLY HA2 H 4.26 0.01 2 569 . 85 GLY HA3 H 3.96 0.01 2 570 . 86 LYS N N 119.2 0.25 1 571 . 86 LYS H H 8.12 0.01 1 572 . 86 LYS CA C 55.2 0.20 1 573 . 86 LYS HA H 4.62 0.01 1 574 . 86 LYS CB C 33.0 0.20 1 575 . 86 LYS HB2 H 2.14 0.01 2 576 . 86 LYS HB3 H 1.86 0.01 2 577 . 86 LYS HG2 H 1.59 0.01 2 578 . 86 LYS HG3 H 1.40 0.01 2 579 . 86 LYS HE2 H 3.19 0.01 2 580 . 87 ALA N N 123.6 0.25 1 581 . 87 ALA H H 8.53 0.01 1 582 . 87 ALA CA C 51.6 0.20 1 583 . 87 ALA HA H 5.08 0.01 1 584 . 87 ALA CB C 18.6 0.20 1 585 . 87 ALA HB H 1.65 0.01 1 586 . 88 ALA N N 126.5 0.25 1 587 . 88 ALA H H 9.50 0.01 1 588 . 88 ALA CA C 50.0 0.20 1 589 . 88 ALA HA H 5.43 0.01 1 590 . 88 ALA CB C 23.9 0.20 1 591 . 88 ALA HB H 1.45 0.01 1 592 . 89 LYS N N 120.6 0.25 1 593 . 89 LYS H H 8.87 0.01 1 594 . 89 LYS CA C 54.1 0.20 1 595 . 89 LYS HA H 5.67 0.01 1 596 . 89 LYS CB C 35.5 0.20 1 597 . 89 LYS HB2 H 1.86 0.01 2 598 . 89 LYS HB3 H 1.80 0.01 2 599 . 89 LYS HG2 H 1.66 0.01 2 600 . 89 LYS HE2 H 3.19 0.01 1 601 . 89 LYS HE3 H 3.19 0.01 1 602 . 90 PHE N N 119.5 0.25 1 603 . 90 PHE H H 9.38 0.01 1 604 . 90 PHE CA C 56.3 0.20 1 605 . 90 PHE HA H 5.51 0.01 1 606 . 90 PHE CB C 42.0 0.20 1 607 . 90 PHE HB2 H 2.90 0.01 2 608 . 90 PHE HB3 H 2.69 0.01 2 609 . 91 ALA N N 127.8 0.25 1 610 . 91 ALA H H 8.92 0.01 1 611 . 91 ALA CA C 51.4 0.20 1 612 . 91 ALA HA H 4.90 0.01 1 613 . 91 ALA CB C 18.5 0.20 1 614 . 91 ALA HB H 1.58 0.01 1 615 . 92 ILE N N 126.3 0.25 1 616 . 92 ILE H H 9.35 0.01 1 617 . 92 ILE CA C 58.7 0.20 1 618 . 92 ILE HA H 4.89 0.01 1 619 . 92 ILE CB C 37.9 0.20 1 620 . 92 ILE HB H 0.78 0.01 1 621 . 92 ILE HG2 H 0.73 0.01 1 622 . 92 ILE HG12 H 1.26 0.01 2 623 . 92 ILE HG13 H 1.14 0.01 2 624 . 92 ILE HD1 H 0.51 0.01 1 625 . 93 ASN N N 124.2 0.25 1 626 . 93 ASN H H 8.82 0.01 1 627 . 93 ASN CA C 51.7 0.20 1 628 . 93 ASN HA H 5.24 0.01 1 629 . 93 ASN CB C 39.7 0.20 1 630 . 93 ASN HB2 H 3.08 0.01 2 631 . 93 ASN HB3 H 2.94 0.01 2 632 . 94 LEU N N 127.4 0.25 1 633 . 94 LEU H H 8.82 0.01 1 634 . 94 LEU CA C 54.3 0.20 1 635 . 94 LEU HA H 4.96 0.01 1 636 . 94 LEU CB C 42.4 0.20 1 637 . 94 LEU HB2 H 2.86 0.01 2 638 . 94 LEU HG H 1.53 0.01 1 639 . 94 LEU HD1 H 1.20 0.01 2 640 . 94 LEU HD2 H 1.07 0.01 2 641 . 95 LYS N N 127.2 0.25 1 642 . 95 LYS H H 8.91 0.01 1 643 . 95 LYS CA C 57.9 0.20 1 644 . 95 LYS HA H 4.61 0.01 1 645 . 95 LYS CB C 33.0 0.20 1 646 . 95 LYS HB2 H 1.69 0.01 2 647 . 95 LYS HG2 H 2.08 0.01 2 648 . 96 LYS N N 117.6 0.25 1 649 . 96 LYS H H 7.86 0.01 1 650 . 96 LYS CA C 56.4 0.20 1 651 . 96 LYS HA H 4.72 0.01 1 652 . 96 LYS CB C 36.1 0.20 1 653 . 96 LYS HB2 H 1.85 0.01 2 654 . 96 LYS HE2 H 3.01 0.01 2 655 . 97 VAL N N 126.2 0.25 1 656 . 97 VAL H H 9.37 0.01 1 657 . 97 VAL CA C 61.6 0.20 1 658 . 97 VAL HA H 4.86 0.01 1 659 . 97 VAL CB C 34.4 0.20 1 660 . 97 VAL HB H 2.52 0.01 1 661 . 97 VAL HG1 H 1.35 0.01 2 662 . 97 VAL HG2 H 1.27 0.01 2 663 . 98 GLU N N 125.0 0.25 1 664 . 98 GLU H H 9.59 0.01 1 665 . 98 GLU CA C 53.7 0.20 1 666 . 98 GLU HA H 5.58 0.01 1 667 . 98 GLU CB C 36.5 0.20 1 668 . 98 GLU HB2 H 2.51 0.01 2 669 . 98 GLU HB3 H 2.25 0.01 2 670 . 98 GLU HG2 H 2.12 0.01 2 671 . 99 GLU N N 117.6 0.25 1 672 . 99 GLU H H 9.74 0.01 1 673 . 99 GLU CA C 52.7 0.20 1 674 . 99 GLU HA H 5.73 0.01 1 675 . 99 GLU CB C 33.5 0.20 1 676 . 99 GLU HB2 H 2.38 0.01 2 677 . 99 GLU HB3 H 2.14 0.01 2 678 . 99 GLU HG2 H 2.35 0.01 2 679 . 100 ARG N N 123.6 0.25 1 680 . 100 ARG H H 8.72 0.01 1 681 . 100 ARG CA C 55.5 0.20 1 682 . 100 ARG HA H 4.00 0.01 1 683 . 100 ARG CB C 30.2 0.20 1 684 . 100 ARG HB2 H 1.40 0.01 2 685 . 100 ARG HB3 H 1.24 0.01 2 686 . 100 ARG HG2 H 0.98 0.01 2 687 . 100 ARG HG3 H 0.81 0.01 2 688 . 100 ARG HD2 H 2.81 0.01 2 689 . 101 GLU N N 124.5 0.25 1 690 . 101 GLU H H 8.52 0.01 1 691 . 101 GLU CA C 55.5 0.20 1 692 . 101 GLU HA H 4.48 0.01 1 693 . 101 GLU CB C 30.3 0.20 1 694 . 101 GLU HB2 H 2.06 0.01 2 695 . 101 GLU HB3 H 1.87 0.01 2 696 . 101 GLU HG2 H 2.28 0.01 2 697 . 102 LEU N N 126.6 0.25 1 698 . 102 LEU H H 8.68 0.01 1 699 . 102 LEU CA C 52.3 0.20 1 700 . 102 LEU HA H 4.83 0.01 1 701 . 102 LEU CB C 41.5 0.20 1 702 . 102 LEU HB2 H 1.78 0.01 2 703 . 102 LEU HD1 H 1.11 0.01 2 704 . 102 LEU HD2 H 1.06 0.01 2 705 . 103 PRO CA C 62.7 0.20 1 706 . 103 PRO CB C 31.5 0.20 1 707 . 104 GLU N N 120.6 0.25 1 708 . 104 GLU H H 8.67 0.01 1 709 . 104 GLU CA C 56.2 0.20 1 710 . 104 GLU HA H 4.48 0.01 1 711 . 104 GLU CB C 30.1 0.20 1 712 . 104 GLU HB2 H 2.25 0.01 2 713 . 104 GLU HB3 H 2.16 0.01 2 714 . 104 GLU HG2 H 2.52 0.01 2 715 . 104 GLU HG3 H 2.45 0.01 2 716 . 105 LEU N N 124.2 0.25 1 717 . 105 LEU H H 8.52 0.01 1 718 . 105 LEU CA C 54.9 0.20 1 719 . 105 LEU HA H 4.66 0.01 1 720 . 105 LEU CB C 41.8 0.20 1 721 . 105 LEU HB2 H 1.88 0.01 2 722 . 105 LEU HG H 1.72 0.01 1 723 . 105 LEU HD1 H 1.09 0.01 2 724 . 105 LEU HD2 H 1.17 0.01 2 725 . 106 THR N N 120.0 0.25 1 726 . 106 THR H H 7.93 0.01 1 727 . 106 THR CA C 62.7 0.20 1 728 . 106 THR HA H 4.46 0.01 1 729 . 106 THR CB C 70.3 0.20 1 730 . 106 THR HB H 4.38 0.01 1 731 . 106 THR HG2 H 1.38 0.01 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name PPIase _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 5 GLN H 5 GLN HA 6.8 . . 0.5 2 3JHNHA 6 ALA H 6 ALA HA 5.7 . . 0.5 3 3JHNHA 7 THR H 7 THR HA 9.9 . . 0.5 4 3JHNHA 8 TRP H 8 TRP HA 8.5 . . 0.5 5 3JHNHA 9 LYS H 9 LYS HA 9.1 . . 0.5 6 3JHNHA 10 GLU H 10 GLU HA 3.8 . . 0.5 7 3JHNHA 11 LYS H 11 LYS HA 3.3 . . 0.5 8 3JHNHA 12 ASP H 12 ASP HA 8.9 . . 0.5 9 3JHNHA 14 ALA H 14 ALA HA 4.5 . . 0.5 10 3JHNHA 15 VAL H 15 VAL HA 2.8 . . 0.5 11 3JHNHA 16 GLU H 16 GLU HA 9.4 . . 0.5 12 3JHNHA 17 ALA H 17 ALA HA 2.1 . . 0.5 13 3JHNHA 18 GLU H 18 GLU HA 9.0 . . 0.5 14 3JHNHA 19 ASP H 19 ASP HA 7.1 . . 0.5 15 3JHNHA 20 ARG H 20 ARG HA 8.8 . . 0.5 16 3JHNHA 21 VAL H 21 VAL HA 6.0 . . 0.5 17 3JHNHA 22 THR H 22 THR HA 9.8 . . 0.5 18 3JHNHA 23 ILE H 23 ILE HA 9.8 . . 0.5 19 3JHNHA 24 ASP H 24 ASP HA 10.3 . . 0.5 20 3JHNHA 25 PHE H 25 PHE HA 6.8 . . 0.5 21 3JHNHA 27 GLY H 27 GLY HA 7.0 . . 0.5 22 3JHNHA 28 SER H 28 SER HA 8.1 . . 0.5 23 3JHNHA 29 VAL H 29 VAL HA 9.2 . . 0.5 24 3JHNHA 30 ASP H 30 ASP HA 6.5 . . 0.5 25 3JHNHA 31 GLY H 31 GLY HA 6.1 . . 0.5 26 3JHNHA 32 GLU H 32 GLU HA 9.5 . . 0.5 27 3JHNHA 33 GLU H 33 GLU HA 5.5 . . 0.5 28 3JHNHA 34 PHE H 34 PHE HA 8.6 . . 0.5 29 3JHNHA 35 GLU H 35 GLU HA 3.3 . . 0.5 30 3JHNHA 36 GLY H 36 GLY HA 7.6 . . 0.5 31 3JHNHA 37 GLY H 37 GLY HA 5.4 . . 0.5 32 3JHNHA 38 LYS H 38 LYS HA 8.7 . . 0.5 33 3JHNHA 39 ALA H 39 ALA HA 7.8 . . 0.5 34 3JHNHA 40 SER H 40 SER HA 9.7 . . 0.5 35 3JHNHA 41 ASP H 41 ASP HA 6.9 . . 0.5 36 3JHNHA 42 PHE H 42 PHE HA 7.2 . . 0.5 37 3JHNHA 43 VAL H 43 VAL HA 8.2 . . 0.5 38 3JHNHA 45 ALA H 45 ALA HA 7.8 . . 0.5 39 3JHNHA 46 MET H 46 MET HA 5.2 . . 0.5 40 3JHNHA 47 GLY H 47 GLY HA 5.4 . . 0.5 41 3JHNHA 48 GLN H 48 GLN HA 10.1 . . 0.5 42 3JHNHA 49 GLY H 49 GLY HA 7.1 . . 0.5 43 3JHNHA 52 ILE H 52 ILE HA 3.3 . . 0.5 44 3JHNHA 55 PHE H 55 PHE HA 5.1 . . 0.5 45 3JHNHA 58 GLY H 58 GLY HA 5.4 . . 0.5 46 3JHNHA 59 ILE H 59 ILE HA 7.5 . . 0.5 47 3JHNHA 60 LYS H 60 LYS HA 2.0 . . 0.5 48 3JHNHA 61 GLY H 61 GLY HA 5.0 . . 0.5 49 3JHNHA 62 HIS H 62 HIS HA 8.7 . . 0.5 50 3JHNHA 63 LYS H 63 LYS HA 9.1 . . 0.5 51 3JHNHA 64 ALA H 64 ALA HA 2.4 . . 0.5 52 3JHNHA 65 GLY H 65 GLY HA 4.0 . . 0.5 53 3JHNHA 66 GLU H 66 GLU HA 6.8 . . 0.5 54 3JHNHA 67 GLU H 67 GLU HA 10.0 . . 0.5 55 3JHNHA 68 PHE H 68 PHE HA 7.7 . . 0.5 56 3JHNHA 69 THR H 69 THR HA 9.4 . . 0.5 57 3JHNHA 70 ILE H 70 ILE HA 8.4 . . 0.5 58 3JHNHA 71 ASP H 71 ASP HA 6.4 . . 0.5 59 3JHNHA 72 VAL H 72 VAL HA 9.2 . . 0.5 60 3JHNHA 73 THR H 73 THR HA 8.6 . . 0.5 61 3JHNHA 74 PHE H 74 PHE HA 5.2 . . 0.5 62 3JHNHA 76 GLU H 76 GLU HA 4.2 . . 0.5 63 3JHNHA 77 GLU H 77 GLU HA 8.7 . . 0.5 64 3JHNHA 78 TYR H 78 TYR HA 4.0 . . 0.5 65 3JHNHA 81 GLU H 81 GLU HA 2.6 . . 0.5 66 3JHNHA 82 ASN H 82 ASN HA 6.5 . . 0.5 67 3JHNHA 83 LEU H 83 LEU HA 9.8 . . 0.5 68 3JHNHA 86 LYS H 86 LYS HA 6.8 . . 0.5 69 3JHNHA 87 ALA H 87 ALA HA 7.8 . . 0.5 70 3JHNHA 88 ALA H 88 ALA HA 8.8 . . 0.5 71 3JHNHA 89 LYS H 89 LYS HA 9.7 . . 0.5 72 3JHNHA 90 PHE H 90 PHE HA 9.6 . . 0.5 73 3JHNHA 91 ALA H 91 ALA HA 8.4 . . 0.5 74 3JHNHA 93 ASN H 93 ASN HA 9.5 . . 0.5 75 3JHNHA 96 LYS H 96 LYS HA 7.3 . . 0.5 76 3JHNHA 97 VAL H 97 VAL HA 8.2 . . 0.5 77 3JHNHA 98 GLU H 98 GLU HA 9.2 . . 0.5 78 3JHNHA 99 GLU H 99 GLU HA 9.1 . . 0.5 79 3JHNHA 100 ARG H 100 ARG HA 5.2 . . 0.5 80 3JHNHA 102 LEU H 102 LEU HA 7.6 . . 0.5 81 3JHNHA 104 GLU H 104 GLU HA 7.0 . . 0.5 82 3JHNHA 105 LEU H 105 LEU HA 8.2 . . 0.5 stop_ save_