data_5715 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Paramagnetic relaxation enhancements of the amide protons in HHP-tagged thioredoxin ; _BMRB_accession_number 5715 _BMRB_flat_file_name bmr5715.str _Entry_type original _Submission_date 2003-03-04 _Accession_date 2003-03-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; E. coli Thioredoxin was extended at the N-terminal end with the three amino acids HHP. These three amino acids are capable of binding the paramagnetic Ni(II) ion. Upon addition of the Ni(II) ions to the sample of HHP-Trx a trimer complex is formed (Ni(HHP-Trx)_3). The enhancement of the longitudinal relaxation rates (R1p) of the amide protons caused by the presence of the paramagnetic Ni(II) ion bound to the HHP-tag were measured. These data are deposited here. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jensen Malene R. . 2 Lauritzen Connie . . 3 Dahl Soren W. . 4 Pedersen John . . 5 Led Jens J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count T1_relaxation 1 stop_ loop_ _Data_type _Data_type_count "T1 relaxation values" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-03-23 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Binding ability of a HHP-tagged protein towards Ni(2+) studied by paramagnetic NMR relaxation: The possibility of obtaining long-range structure information. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15014231 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jensen Malene R. . 2 Lauritzen Connie . . 3 Dahl Soren W. Sr. 4 Pedersen John . . 5 Led Jens J. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 29 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 175 _Page_last 185 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_system_HHP-Trx _Saveframe_category molecular_system _Mol_system_name 'HHP-tagged E. coli Thioredoxin' _Abbreviation_common HHP-Trx _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HHP-Trx unit 1' $HHP-Trx 'HHP-Trx unit 2' $HHP-Trx 'HHP-Trx unit 3' $HHP-Trx 'Nickel ion' $NI stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state trimer _System_paramagnetic yes _System_thiol_state 'not reported' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HHP-Trx _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'HHP-tagged E. coli Thioredoxin' _Abbreviation_common HHP-Trx _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; HHPSDKIIHLTDDSFDTDVL KADGAILVDFWAEWCGPCKM IAPILDEIADEYQGKLTVAK LNIDQNPGTAPKYGIRGIPT LLLFKNGEVAATKVGALSKG QLKEFLDANLA ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 HIS 3 PRO 4 SER 5 ASP 6 LYS 7 ILE 8 ILE 9 HIS 10 LEU 11 THR 12 ASP 13 ASP 14 SER 15 PHE 16 ASP 17 THR 18 ASP 19 VAL 20 LEU 21 LYS 22 ALA 23 ASP 24 GLY 25 ALA 26 ILE 27 LEU 28 VAL 29 ASP 30 PHE 31 TRP 32 ALA 33 GLU 34 TRP 35 CYS 36 GLY 37 PRO 38 CYS 39 LYS 40 MET 41 ILE 42 ALA 43 PRO 44 ILE 45 LEU 46 ASP 47 GLU 48 ILE 49 ALA 50 ASP 51 GLU 52 TYR 53 GLN 54 GLY 55 LYS 56 LEU 57 THR 58 VAL 59 ALA 60 LYS 61 LEU 62 ASN 63 ILE 64 ASP 65 GLN 66 ASN 67 PRO 68 GLY 69 THR 70 ALA 71 PRO 72 LYS 73 TYR 74 GLY 75 ILE 76 ARG 77 GLY 78 ILE 79 PRO 80 THR 81 LEU 82 LEU 83 LEU 84 PHE 85 LYS 86 ASN 87 GLY 88 GLU 89 VAL 90 ALA 91 ALA 92 THR 93 LYS 94 VAL 95 GLY 96 ALA 97 LEU 98 SER 99 LYS 100 GLY 101 GLN 102 LEU 103 LYS 104 GLU 105 PHE 106 LEU 107 ASP 108 ALA 109 ASN 110 LEU 111 ALA 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 17700 TRX_intact 97.30 108 100.00 100.00 7.61e-71 BMRB 1812 thioredoxin 97.30 108 100.00 100.00 7.61e-71 BMRB 1813 thioredoxin 97.30 108 100.00 100.00 7.61e-71 BMRB 62 thioredoxin 97.30 108 99.07 99.07 8.96e-70 PDB 1F6M "Crystal Structure Of A Complex Between Thioredoxin Reductase, Thioredoxin, And The Nadp+ Analog, Aadp+" 97.30 108 99.07 99.07 1.22e-69 PDB 1KEB "Crystal Structure Of Double Mutant M37l,P40s E.Coli Thioredoxin" 97.30 108 98.15 99.07 2.82e-69 PDB 1SKR "T7 Dna Polymerase Complexed To Dna Primer/template And Ddatp" 97.30 108 100.00 100.00 7.61e-71 PDB 1SKS "Binary 3' Complex Of T7 Dna Polymerase With A Dna PrimerTEMPLATE CONTAINING A CIS-Syn Thymine Dimer On The Template" 97.30 108 100.00 100.00 7.61e-71 PDB 1SKW "Binary 3' Complex Of T7 Dna Polymerase With A Dna PrimerTEMPLATE CONTAINING A DISORDERED CIS-Syn Thymine Dimer On The Template" 97.30 108 100.00 100.00 7.61e-71 PDB 1SL0 "Ternary 3' Complex Of T7 Dna Polymerase With A Dna PrimerTEMPLATE CONTAINING A DISORDERED CIS-Syn Thymine Dimer On The Template" 97.30 108 100.00 100.00 7.61e-71 PDB 1SL1 "Binary 5' Complex Of T7 Dna Polymerase With A Dna Primer/template Containing A Cis-syn Thymine Dimer On The Template" 97.30 108 100.00 100.00 7.61e-71 PDB 1SL2 "Ternary 5' Complex Of T7 Dna Polymerase With A Dna PrimerTEMPLATE CONTAINING A CIS-Syn Thymine Dimer On The Template And An Inc" 97.30 108 100.00 100.00 7.61e-71 PDB 1T7P "T7 Dna Polymerase Complexed To Dna PrimerTEMPLATE,A Nucleoside Triphosphate, And Its Processivity Factor Thioredoxin" 97.30 108 100.00 100.00 7.61e-71 PDB 1T8E "T7 Dna Polymerase Ternary Complex With Dctp At The Insertion Site." 97.30 108 100.00 100.00 7.61e-71 PDB 1THO "Crystal Structure Of A Mutant Escherichia Coli Thioredoxin With An Arginine Insertion In The Active Site" 98.20 109 99.08 99.08 5.01e-69 PDB 1TK0 "T7 Dna Polymerase Ternary Complex With 8 Oxo Guanosine And Ddctp At The Insertion Site" 97.30 108 100.00 100.00 7.61e-71 PDB 1TK5 "T7 Dna Polymerase Binary Complex With 8 Oxo Guanosine In The Templating Strand" 97.30 108 100.00 100.00 7.61e-71 PDB 1TK8 "T7 Dna Polymerase Ternary Complex With 8 Oxo Guanosine And Damp At The Elongation Site" 97.30 108 100.00 100.00 7.61e-71 PDB 1TKD "T7 Dna Polymerase Ternary Complex With 8 Oxo Guanosine And Dcmp At The Elongation Site" 97.30 108 100.00 100.00 7.61e-71 PDB 1TXX "Active-Site Variant Of E.Coli Thioredoxin" 97.30 108 98.15 98.15 5.59e-68 PDB 1X9M "T7 Dna Polymerase In Complex With An N-2- Acetylaminofluorene-adducted Dna" 97.30 108 100.00 100.00 7.61e-71 PDB 1X9S "T7 Dna Polymerase In Complex With A PrimerTEMPLATE DNA Containing A Disordered N-2 Aminofluorene On The Template, Crystallized " 97.30 108 100.00 100.00 7.61e-71 PDB 1X9W "T7 Dna Polymerase In Complex With A Primer/template Dna Containing A Disordered N-2 Aminofluorene On The Template, Crystallized" 97.30 108 100.00 100.00 7.61e-71 PDB 1XOA "Thioredoxin (Oxidized Disulfide Form), Nmr, 20 Structures" 96.40 108 100.00 100.00 5.54e-70 PDB 1XOB "Thioredoxin (Reduced Dithio Form), Nmr, 20 Structures" 96.40 108 100.00 100.00 5.54e-70 PDB 1ZCP "Crystal Structure Of A Catalytic Site Mutant E. Coli Trxa (Caca)" 97.30 108 97.22 97.22 2.23e-67 PDB 1ZYQ "T7 Dna Polymerase In Complex With 8og And Incoming Ddatp" 97.30 108 100.00 100.00 7.61e-71 PDB 1ZZY "Crystal Structure Of Thioredoxin Mutant L7v" 97.30 108 99.07 100.00 1.82e-70 PDB 2AJQ "Structure Of Replicative Dna Polymerase Provides Insigts Into The Mechanisms For Processivity, Frameshifting And Editing" 97.30 108 100.00 100.00 7.61e-71 PDB 2BTO "Structure Of Btuba From Prosthecobacter Dejongeii" 97.30 108 100.00 100.00 7.61e-71 PDB 2EIO "Design Of Disulfide-Linked Thioredoxin Dimers And Multimers Through Analysis Of Crystal Contacts" 97.30 108 99.07 99.07 2.50e-69 PDB 2EIQ "Design Of Disulfide-linked Thioredoxin Dimers And Multimers Through Analysis Of Crystal Contacts" 97.30 108 99.07 99.07 9.16e-70 PDB 2EIR "Design Of Disulfide-Linked Thioredoxin Dimers And Multimers Through Analysis Of Crystal Contacts" 97.30 108 98.15 98.15 8.20e-69 PDB 2FCH "Crystal Structure Of Thioredoxin Mutant G74s" 97.30 108 99.07 99.07 4.46e-70 PDB 2FD3 "Crystal Structure Of Thioredoxin Mutant P34h" 97.30 108 99.07 99.07 1.65e-69 PDB 2H6X "Crystal Structure Of Thioredoxin Wild Type In Hexagonal (P61) Space Group" 97.30 108 100.00 100.00 7.61e-71 PDB 2H6Y "Crystal Structure Of Thioredoxin Mutant E48d In Hexagonal (P61) Space Group" 97.30 108 99.07 100.00 4.08e-70 PDB 2H6Z "Crystal Structure Of Thioredoxin Mutant E44d In Hexagonal (P61) Space Group" 97.30 108 99.07 100.00 4.08e-70 PDB 2H70 "Crystal Structure Of Thioredoxin Mutant D9e In Hexagonal (P61) Space Group" 97.30 108 99.07 100.00 2.47e-70 PDB 2H71 "Crystal Structure Of Thioredoxin Mutant D47e In Hexagonal (P61) Space Group" 97.30 108 99.07 100.00 2.47e-70 PDB 2H72 "Crystal Structure Of Thioredoxin Mutant E85d In Hexagonal (P61) Space Group" 97.30 108 99.07 100.00 4.08e-70 PDB 2H73 "Crystal Structure Of Thioredoxin Mutant D43e In Hexagonal (P61) Space Group" 97.30 108 99.07 100.00 2.47e-70 PDB 2H74 "Crystal Structure Of Thioredoxin Mutant D2e In Hexagonal (P61) Space Group" 97.30 108 99.07 100.00 2.47e-70 PDB 2H75 "Crystal Structure Of Thioredoxin Mutant D13e In Hexagonal (P61) Space Group" 97.30 108 99.07 100.00 2.47e-70 PDB 2H76 "Crystal Structure Of Thioredoxin Mutant D10e In Hexagonal (P61) Space Group" 97.30 108 99.07 100.00 2.47e-70 PDB 2O8V "Paps Reductase In A Covalent Complex With Thioredoxin C35a" 97.30 128 99.07 99.07 7.75e-70 PDB 2TIR "Crystal Structure Analysis Of A Mutant Escherichia Coli Thioredoxin In Which Lysine 36 Is Replaced By Glutamic Acid" 97.30 108 99.07 100.00 2.61e-70 PDB 2TRX "Crystal Structure Of Thioredoxin From Escherichia Coli At 1.68 Angstroms Resolution" 97.30 108 100.00 100.00 7.61e-71 PDB 3DXB "Structure Of The Uhm Domain Of Puf60 Fused To Thioredoxin" 100.90 222 99.11 99.11 3.44e-72 PDB 3DYR "Crystal Structure Of E. Coli Thioredoxin Mutant I76t In Its Oxidized Form" 97.30 111 99.07 99.07 3.57e-70 PDB 4KCA "Crystal Structure Of Endo-1,5-alpha-l-arabinanase From A Bovine Ruminal Metagenomic Library" 97.30 692 100.00 100.00 1.13e-65 PDB 4KCB "Crystal Structure Of Exo-1,5-alpha-l-arabinanase From Bovine Ruminal Metagenomic Library" 97.30 447 100.00 100.00 6.91e-69 DBJ BAA00903 "thioredoxin [Salmonella enterica subsp. enterica serovar Typhimurium]" 97.30 109 100.00 100.00 7.04e-71 DBJ BAB38137 "thioredoxin 1 [Escherichia coli O157:H7 str. Sakai]" 99.10 127 98.18 99.09 5.79e-71 DBJ BAE77517 "thioredoxin 1 [Escherichia coli str. K-12 substr. W3110]" 97.30 109 100.00 100.00 7.04e-71 DBJ BAG79587 "thioredoxin [Escherichia coli SE11]" 97.30 109 100.00 100.00 7.04e-71 DBJ BAH61053 "thioredoxin [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" 97.30 113 97.22 98.15 5.04e-69 EMBL CAA79851 "thioredoxin [Salmonella enterica subsp. enterica serovar Typhimurium]" 97.30 109 100.00 100.00 7.04e-71 EMBL CAD09400 "thioredoxin [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 97.30 109 100.00 100.00 7.04e-71 EMBL CAP78228 "Thioredoxin 1 [Escherichia coli LF82]" 99.10 144 98.18 99.09 3.58e-71 EMBL CAQ34125 "thioredoxin 1 [Escherichia coli BL21(DE3)]" 97.30 109 100.00 100.00 7.04e-71 EMBL CAQ91183 "thioredoxin 1 [Escherichia fergusonii ATCC 35469]" 97.30 109 100.00 100.00 7.04e-71 GB AAA24533 "thioredoxin (trxA) [Escherichia coli]" 97.30 109 100.00 100.00 7.04e-71 GB AAA24534 "thioredoxin [Escherichia coli]" 99.10 127 98.18 99.09 5.79e-71 GB AAA24693 "thioredoxin [Escherichia coli]" 97.30 109 100.00 100.00 7.04e-71 GB AAA24694 "thioredoxin (trxA) [Escherichia coli]" 97.30 109 100.00 100.00 7.04e-71 GB AAA24696 "thioredoxin [Escherichia coli]" 98.20 110 99.08 99.08 4.11e-69 PIR AF0922 "thioredoxin [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 97.30 109 100.00 100.00 7.04e-71 PIR B91218 "thioredoxin 1 [imported] - Escherichia coli (strain O157:H7, substrain RIMD 0509952)" 99.10 127 98.18 99.09 5.79e-71 PIR C86064 "thioredoxin 1 [imported] - Escherichia coli (strain O157:H7, substrain EDL933)" 99.10 127 98.18 99.09 5.79e-71 REF NP_290411 "thioredoxin [Escherichia coli O157:H7 str. EDL933]" 99.10 127 98.18 99.09 5.79e-71 REF NP_312741 "thioredoxin [Escherichia coli O157:H7 str. Sakai]" 99.10 127 98.18 99.09 5.79e-71 REF NP_418228 "thioredoxin 1 [Escherichia coli str. K-12 substr. MG1655]" 97.30 109 100.00 100.00 7.04e-71 REF NP_457831 "thioredoxin [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 97.30 109 100.00 100.00 7.04e-71 REF NP_462806 "thioredoxin [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 97.30 109 100.00 100.00 7.04e-71 SP P0AA25 "RecName: Full=Thioredoxin-1; Short=Trx-1 [Escherichia coli K-12]" 97.30 109 100.00 100.00 7.04e-71 SP P0AA26 "RecName: Full=Thioredoxin-1; Short=Trx-1 [Escherichia coli CFT073]" 97.30 109 100.00 100.00 7.04e-71 SP P0AA27 "RecName: Full=Thioredoxin-1; Short=Trx-1 [Escherichia coli O157:H7]" 97.30 109 100.00 100.00 7.04e-71 SP P0AA28 "RecName: Full=Thioredoxin-1; Short=Trx-1 [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 97.30 109 100.00 100.00 7.04e-71 SP P0AA29 "RecName: Full=Thioredoxin-1; Short=Trx-1 [Salmonella enterica subsp. enterica serovar Typhi]" 97.30 109 100.00 100.00 7.04e-71 stop_ save_ ############# # Ligands # ############# save_NI _Saveframe_category ligand _Mol_type non-polymer _Name_common "NI (NICKEL (II) ION)" _BMRB_code . _PDB_code NI _Molecular_mass 58.693 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jun 15 13:12:39 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons NI NI NI . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HHP-Trx 'E. coli' 562 Bacteria . 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_name $HHP-Trx 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; A titration of the sample with the paramagnetic Ni(II) was performed. The Ni(II) concentration was increased from 0.0mM to 1.0mM in steps of 0.1mM. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HHP-Trx 1.0 mM [U-15N] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HHP-Trx 1.0 mM [U-15N] $NI 0.1 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HHP-Trx 1.0 mM [U-15N] $NI 0.2 mM . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HHP-Trx 1.0 mM [U-15N] $NI 0.3 mM . stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HHP-Trx 1.0 mM [U-15N] $NI 0.4 mM . stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HHP-Trx 1.0 mM [U-15N] $NI 0.5 mM . stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HHP-Trx 1.0 mM [U-15N] $NI 0.6 mM . stop_ save_ save_sample_8 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HHP-Trx 1.0 mM [U-15N] $NI 0.7 mM . stop_ save_ save_sample_9 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HHP-Trx 1.0 mM [U-15N] $NI 0.8 mM . stop_ save_ save_sample_10 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HHP-Trx 1.0 mM [U-15N] $NI 0.9 mM . stop_ save_ save_sample_11 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HHP-Trx 1.0 mM [U-15N] $NI 1.0 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_Inversion_recovery_1H-15N_HSQC_experiments_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'Inversion recovery 1H-15N HSQC experiments' _Sample_label . save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name 'Inversion recovery 1H-15N HSQC experiments' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 n/a temperature 298 0.1 K stop_ save_ save_T1_500 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Condition_1 _Spectrometer_frequency_1H 500 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 'HHP-Trx unit 1' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 9 HIS H 5.087 0.440 2 10 LEU H 1.786 0.127 3 11 THR H 1.366 0.172 4 12 ASP H 0.506 0.046 5 13 ASP H 0.786 0.127 6 14 SER H 1.039 0.119 7 15 PHE H 0.562 0.100 8 16 ASP H 0.524 0.095 9 17 THR H 1.113 0.142 10 18 ASP H 2.072 0.200 11 19 VAL H 1.124 0.140 12 20 LEU H 0.631 0.066 13 21 LYS H 0.869 0.079 14 22 ALA H 1.398 0.206 15 23 ASP H 2.790 0.066 16 24 GLY H 1.881 0.218 17 25 ALA H 2.175 0.114 18 26 ILE H 0.697 0.051 19 27 LEU H 1.154 0.067 20 28 VAL H 0.419 0.102 21 29 ASP H 2.868 0.491 22 30 PHE H 0.397 0.158 23 31 TRP H 0.510 0.039 24 32 ALA H 0.521 0.098 25 33 GLU H 0.793 0.234 26 34 TRP H 0.307 0.138 27 35 CYS H 0.419 0.095 28 38 CYS H 0.817 0.086 29 39 LYS H 0.888 0.139 30 40 MET H 0.777 0.120 31 41 ILE H 0.978 0.279 32 42 ALA H 3.256 0.141 33 44 ILE H 7.156 0.389 34 45 LEU H 2.637 0.458 35 50 ASP H 14.976 1.193 36 51 GLU H 5.109 0.368 37 52 TYR H 1.911 0.068 38 53 GLN H 2.959 0.038 39 55 LYS H 1.892 0.052 40 56 LEU H 2.844 0.013 41 57 THR H 3.829 0.284 42 58 VAL H 4.082 0.483 43 59 ALA H 1.495 0.170 44 60 LYS H 1.938 0.108 45 61 LEU H 0.791 0.115 46 62 ASN H 0.780 0.154 47 63 ILE H 0.411 0.080 48 64 ASP H 0.296 0.017 49 65 GLN H 0.334 0.104 50 66 ASN H 0.288 0.015 51 69 THR H 0.086 0.059 52 70 ALA H 0.102 0.025 53 72 LYS H 0.060 0.003 54 73 TYR H 0.080 0.007 55 75 ILE H 0.035 0.044 56 78 ILE H 0.196 0.060 57 80 THR H 0.480 0.168 58 81 LEU H 0.273 0.035 59 82 LEU H 0.264 0.056 60 83 LEU H 0.414 0.011 61 84 PHE H 0.358 0.066 62 85 LYS H 0.211 0.019 63 86 ASN H 0.680 0.176 64 87 GLY H 0.356 0.055 65 88 GLU H 0.267 0.017 66 89 VAL H 0.104 0.066 67 90 ALA H 0.139 0.061 68 91 ALA H 0.186 0.037 69 92 THR H 0.254 0.037 70 93 LYS H 0.183 0.059 71 95 GLY H 0.366 0.066 72 96 ALA H 0.691 0.149 73 97 LEU H 0.181 0.142 74 99 LYS H 1.493 0.131 75 101 GLN H 0.484 0.050 76 102 LEU H 0.485 0.045 77 103 LYS H 0.348 0.032 78 104 GLU H 0.152 0.063 79 105 PHE H 0.184 0.034 80 106 LEU H 0.270 0.060 81 107 ASP H 0.338 0.010 82 108 ALA H 0.195 0.030 83 109 ASN H 0.153 0.007 84 110 LEU H 0.304 0.058 stop_ save_