data_491 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Nuclear magnetic resonance studies of recombinant Escherichia coli glutaredoxin (Sequence-specific assignments and secondary structure determination of the oxidized form) ; _BMRB_accession_number 491 _BMRB_flat_file_name bmr491.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-13 _Entry_origination BMRB _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 Sodano Patrick . . 2 Chary Kandala V.R. . 3 Bjornberg Olof . . 4 Holmgren Arne . . 5 Kren Betsy . . 6 Fuchs James A. . 7 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 466 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-11 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Sodano, Patrick, Chary, Kandala V. R., Bjornberg, Olof, Holmgren, Arne, Kren, Betsy, Fuchs, James A., Wuthrich, Kurt, "Nuclear magnetic resonance studies of recombinant Escherichia coli glutaredoxin (Sequence-specific assignments and secondary structure determination of the oxidized form)," Eur. J. Biochem. 200, 369-377 (1991). ; _Citation_title ; Nuclear magnetic resonance studies of recombinant Escherichia coli glutaredoxin (Sequence-specific assignments and secondary structure determination of the oxidized form) ; _Citation_status published _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 Sodano Patrick . . 2 Chary Kandala V.R. . 3 Bjornberg Olof . . 4 Holmgren Arne . . 5 Kren Betsy . . 6 Fuchs James A. . 7 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 200 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 369 _Page_last 377 _Year 1991 _Details . save_ ################################## # Molecular system description # ################################## save_system_glutaredoxin _Saveframe_category molecular_system _Mol_system_name glutaredoxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label glutaredoxin $glutaredoxin stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_glutaredoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common glutaredoxin _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; MQTVIFGRSGCPYCVRAKDL AEKLSNERDDFQYQYVDIRA EGITKEDLQQKAGKPVETVP QIFVDQQHIGGYTDFAAWVK ENLDA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 THR 4 VAL 5 ILE 6 PHE 7 GLY 8 ARG 9 SER 10 GLY 11 CYS 12 PRO 13 TYR 14 CYS 15 VAL 16 ARG 17 ALA 18 LYS 19 ASP 20 LEU 21 ALA 22 GLU 23 LYS 24 LEU 25 SER 26 ASN 27 GLU 28 ARG 29 ASP 30 ASP 31 PHE 32 GLN 33 TYR 34 GLN 35 TYR 36 VAL 37 ASP 38 ILE 39 ARG 40 ALA 41 GLU 42 GLY 43 ILE 44 THR 45 LYS 46 GLU 47 ASP 48 LEU 49 GLN 50 GLN 51 LYS 52 ALA 53 GLY 54 LYS 55 PRO 56 VAL 57 GLU 58 THR 59 VAL 60 PRO 61 GLN 62 ILE 63 PHE 64 VAL 65 ASP 66 GLN 67 GLN 68 HIS 69 ILE 70 GLY 71 GLY 72 TYR 73 THR 74 ASP 75 PHE 76 ALA 77 ALA 78 TRP 79 VAL 80 LYS 81 GLU 82 ASN 83 LEU 84 ASP 85 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 2151 glutaredoxin 100.00 85 100.00 100.00 1.25e-55 PDB 1EGO "Nmr Structure Of Oxidized Escherichia Coli Glutaredoxin: Comparison With Reduced E. Coli Glutaredoxin And Functionally Related " 98.82 85 100.00 100.00 1.55e-54 PDB 1EGR "Sequence-Specific 1h N.M.R. Assignments And Determination Of The Three-Dimensional Structure Of Reduced Escherichia Coli Glutar" 98.82 85 100.00 100.00 1.55e-54 PDB 1GRX "Structure Of E. Coli Glutaredoxin" 100.00 85 98.82 98.82 1.52e-54 PDB 1QFN "Glutaredoxin-1-Ribonucleotide Reductase B1 Mixed Disulfide Bond" 100.00 85 98.82 98.82 1.52e-54 DBJ BAA35552 "glutaredoxin 1, redox coenzyme for ribonucleotide reductase (RNR1a) [Escherichia coli str. K-12 substr. W3110]" 100.00 85 100.00 100.00 1.25e-55 DBJ BAB34352 "glutaredoxin1 redox coenzyme for glutathione-dependent ribonucleotide reductase [Escherichia coli O157:H7 str. Sakai]" 100.00 85 98.82 98.82 1.05e-54 DBJ BAG76431 "glutaredoxin [Escherichia coli SE11]" 100.00 85 100.00 100.00 1.25e-55 DBJ BAI24292 "glutaredoxin 1 [Escherichia coli O26:H11 str. 11368]" 100.00 85 100.00 100.00 1.25e-55 DBJ BAI29744 "glutaredoxin 1 [Escherichia coli O103:H2 str. 12009]" 100.00 85 98.82 98.82 1.05e-54 EMBL CAP75317 "glutaredoxin-1 [Escherichia coli LF82]" 100.00 85 97.65 97.65 4.46e-54 EMBL CAQ31377 "reduced glutaredoxin 1 [Escherichia coli BL21(DE3)]" 100.00 85 100.00 100.00 1.25e-55 EMBL CAQ97753 "glutaredoxin 1, redox coenzyme for ribonucleotide reductase (RNR1a) [Escherichia coli IAI1]" 100.00 85 98.82 98.82 1.05e-54 EMBL CAR02204 "glutaredoxin 1, redox coenzyme for ribonucleotide reductase (RNR1a) [Escherichia coli S88]" 100.00 85 97.65 97.65 4.46e-54 EMBL CAR07018 "glutaredoxin 1, redox coenzyme for ribonucleotide reductase (RNR1a) [Escherichia coli ED1a]" 100.00 85 98.82 98.82 1.05e-54 GB AAA23936 "glutaredoxin [Escherichia coli]" 100.00 85 100.00 100.00 1.25e-55 GB AAC43449 "glutaredoxin [Escherichia coli]" 100.00 85 100.00 100.00 1.25e-55 GB AAC73936 "glutaredoxin 1, redox coenzyme for ribonucleotide reductase (RNR1a) [Escherichia coli str. K-12 substr. MG1655]" 100.00 85 100.00 100.00 1.25e-55 GB AAG55225 "glutaredoxin1 redox coenzyme for glutathione-dependent ribonucleotide reductase [Escherichia coli O157:H7 str. EDL933]" 100.00 85 98.82 98.82 1.05e-54 GB AAN42435 "glutaredoxin1 redox coenzyme for glutathione-dependent ribonucleotide reductase [Shigella flexneri 2a str. 301]" 100.00 85 100.00 100.00 1.25e-55 PRF 1209212A glutaredoxin 100.00 85 100.00 100.00 1.25e-55 REF NP_286615 "glutaredoxin [Escherichia coli O157:H7 str. EDL933]" 100.00 85 98.82 98.82 1.05e-54 REF NP_308956 "glutaredoxin [Escherichia coli O157:H7 str. Sakai]" 100.00 85 98.82 98.82 1.05e-54 REF NP_415370 "glutaredoxin 1, redox coenzyme for ribonucleotide reductase (RNR1a) [Escherichia coli str. K-12 substr. MG1655]" 100.00 85 100.00 100.00 1.25e-55 REF NP_706728 "glutaredoxin [Shigella flexneri 2a str. 301]" 100.00 85 100.00 100.00 1.25e-55 REF NP_752912 "glutaredoxin 1 [Escherichia coli CFT073]" 100.00 85 98.82 98.82 1.05e-54 SP P68688 "RecName: Full=Glutaredoxin-1; Short=Grx1 [Escherichia coli K-12]" 100.00 85 100.00 100.00 1.25e-55 SP P68689 "RecName: Full=Glutaredoxin-1; Short=Grx1 [Shigella flexneri]" 100.00 85 100.00 100.00 1.25e-55 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 $glutaredoxin 'E. coli' 562 Bacteria . Escherichia coli generic 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 $glutaredoxin 'not available' . Escherichia coli N4830 . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . na temperature 301 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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_citation_label _Correction_value_citation_label TSP H . . ppm 0 . . . . . $entry_citation $entry_citation 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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name glutaredoxin _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 MET HE H 2.32 . 1 2 . 2 GLN H H 9.25 . 1 3 . 2 GLN HA H 4.65 . 1 4 . 2 GLN HB2 H 1.87 . 2 5 . 2 GLN HB3 H 2.03 . 2 6 . 2 GLN HG2 H 2.07 . 2 7 . 2 GLN HG3 H 2.32 . 2 8 . 3 THR H H 8.71 . 1 9 . 3 THR HA H 5.16 . 1 10 . 3 THR HB H 3.74 . 1 11 . 3 THR HG2 H .85 . 1 12 . 4 VAL H H 9.38 . 1 13 . 4 VAL HA H 4.69 . 1 14 . 4 VAL HB H 1.7 . 1 15 . 4 VAL HG1 H .17 . 2 16 . 4 VAL HG2 H .64 . 2 17 . 5 ILE H H 8.44 . 1 18 . 5 ILE HA H 4.43 . 1 19 . 5 ILE HB H 1.84 . 1 20 . 5 ILE HG12 H .65 . 2 21 . 5 ILE HG13 H .74 . 2 22 . 5 ILE HG2 H .79 . 1 23 . 5 ILE HD1 H .49 . 1 24 . 6 PHE H H 9.21 . 1 25 . 6 PHE HA H 4.96 . 1 26 . 6 PHE HB2 H 2.74 . 2 27 . 6 PHE HB3 H 3.1 . 2 28 . 6 PHE HD1 H 7.12 . 1 29 . 6 PHE HD2 H 7.12 . 1 30 . 6 PHE HE1 H 6.95 . 1 31 . 6 PHE HE2 H 6.95 . 1 32 . 6 PHE HZ H 6.95 . 1 33 . 7 GLY H H 8.93 . 1 34 . 7 GLY HA2 H 3.71 . 2 35 . 7 GLY HA3 H 4.6 . 2 36 . 8 ARG H H 7.47 . 1 37 . 8 ARG HA H 4.88 . 1 38 . 8 ARG HB2 H 2.04 . 2 39 . 8 ARG HB3 H 2.16 . 2 40 . 8 ARG HG2 H 1.59 . 2 41 . 8 ARG HG3 H 1.77 . 2 42 . 9 SER H H 8.99 . 1 43 . 9 SER HA H 4.46 . 1 44 . 9 SER HB2 H 4.01 . 1 45 . 9 SER HB3 H 4.01 . 1 46 . 10 GLY HA2 H 4.58 . 2 47 . 10 GLY HA3 H 3.36 . 2 48 . 11 CYS HA H 5.13 . 1 49 . 11 CYS HB2 H 3.4 . 2 50 . 11 CYS HB3 H 3.61 . 2 51 . 12 PRO HA H 4.32 . 1 52 . 12 PRO HB2 H 2.17 . 2 53 . 12 PRO HB3 H 2.32 . 2 54 . 12 PRO HG2 H 1.96 . 2 55 . 12 PRO HG3 H 2.09 . 2 56 . 12 PRO HD2 H 3.75 . 2 57 . 12 PRO HD3 H 3.9 . 2 58 . 13 TYR HA H 4.13 . 1 59 . 13 TYR HB2 H 3.05 . 2 60 . 13 TYR HB3 H 3.26 . 2 61 . 13 TYR HD1 H 7.08 . 1 62 . 13 TYR HD2 H 7.08 . 1 63 . 13 TYR HE1 H 6.9 . 1 64 . 13 TYR HE2 H 6.9 . 1 65 . 14 CYS H H 8.87 . 1 66 . 14 CYS HA H 4.42 . 1 67 . 14 CYS HB2 H 3.35 . 1 68 . 14 CYS HB3 H 3.35 . 1 69 . 15 VAL H H 7.42 . 1 70 . 15 VAL HA H 3.54 . 1 71 . 15 VAL HB H 2.16 . 1 72 . 15 VAL HG1 H .91 . 2 73 . 15 VAL HG2 H 1.04 . 2 74 . 16 ARG H H 7.67 . 1 75 . 16 ARG HA H 4.01 . 1 76 . 16 ARG HB2 H 1.12 . 2 77 . 16 ARG HB3 H 1.24 . 2 78 . 16 ARG HG2 H 1.46 . 2 79 . 16 ARG HG3 H 1.56 . 2 80 . 17 ALA H H 8.04 . 1 81 . 17 ALA HA H 4.36 . 1 82 . 17 ALA HB H 1.74 . 1 83 . 18 LYS H H 8 . 1 84 . 18 LYS HA H 3.59 . 1 85 . 18 LYS HB2 H 1.92 . 2 86 . 18 LYS HB3 H 1.71 . 2 87 . 18 LYS HG2 H 1.49 . 1 88 . 18 LYS HG3 H 1.49 . 1 89 . 18 LYS HD2 H 1.02 . 2 90 . 18 LYS HD3 H 1.23 . 2 91 . 18 LYS HE2 H 2.72 . 1 92 . 18 LYS HE3 H 2.72 . 1 93 . 19 ASP H H 8.81 . 1 94 . 19 ASP HA H 4.3 . 1 95 . 19 ASP HB2 H 2.54 . 2 96 . 19 ASP HB3 H 2.69 . 2 97 . 20 LEU H H 7.8 . 1 98 . 20 LEU HA H 4.28 . 1 99 . 20 LEU HB2 H 1.82 . 2 100 . 20 LEU HB3 H 2.14 . 2 101 . 20 LEU HG H 1.35 . 1 102 . 20 LEU HD1 H .89 . 2 103 . 20 LEU HD2 H .61 . 2 104 . 21 ALA H H 8.19 . 1 105 . 21 ALA HA H 3.98 . 1 106 . 21 ALA HB H 1.02 . 1 107 . 22 GLU H H 8.72 . 1 108 . 22 GLU HA H 4.03 . 1 109 . 22 GLU HB2 H 2.04 . 2 110 . 22 GLU HB3 H 2.15 . 2 111 . 22 GLU HG2 H 2.27 . 2 112 . 22 GLU HG3 H 2.35 . 2 113 . 23 LYS H H 7.8 . 1 114 . 23 LYS HA H 4.05 . 1 115 . 23 LYS HB2 H 2.04 . 2 116 . 23 LYS HB3 H 1.9 . 2 117 . 24 LEU H H 8.02 . 1 118 . 24 LEU HA H 3.77 . 1 119 . 24 LEU HB2 H 0 . 2 120 . 24 LEU HB3 H 1.12 . 2 121 . 24 LEU HG H 1.5 . 1 122 . 24 LEU HD1 H .52 . 2 123 . 24 LEU HD2 H .35 . 2 124 . 25 SER H H 8.46 . 1 125 . 25 SER HA H 4.81 . 1 126 . 25 SER HB2 H 4.39 . 2 127 . 25 SER HB3 H 4.49 . 2 128 . 26 ASN H H 7.7 . 1 129 . 26 ASN HA H 4.84 . 1 130 . 26 ASN HB2 H 2.83 . 2 131 . 26 ASN HB3 H 2.94 . 2 132 . 26 ASN HD21 H 7.09 . 2 133 . 26 ASN HD22 H 7.49 . 2 134 . 27 GLU H H 7.87 . 1 135 . 27 GLU HA H 4.38 . 1 136 . 27 GLU HB2 H 1.98 . 2 137 . 27 GLU HB3 H 2.07 . 2 138 . 27 GLU HG2 H 2.27 . 2 139 . 27 GLU HG3 H 2.45 . 2 140 . 28 ARG H H 8 . 1 141 . 28 ARG HA H 4.77 . 1 142 . 28 ARG HB2 H 1.96 . 2 143 . 28 ARG HB3 H 2.3 . 2 144 . 28 ARG HG2 H 1.64 . 2 145 . 28 ARG HG3 H 1.7 . 2 146 . 28 ARG HD2 H 2.77 . 2 147 . 28 ARG HD3 H 3.38 . 2 148 . 29 ASP H H 8.6 . 1 149 . 29 ASP HA H 4.77 . 1 150 . 29 ASP HB2 H 2.67 . 2 151 . 29 ASP HB3 H 2.79 . 2 152 . 30 ASP H H 8.37 . 1 153 . 30 ASP HA H 4.69 . 1 154 . 30 ASP HB2 H 2.59 . 2 155 . 30 ASP HB3 H 3.09 . 2 156 . 31 PHE H H 8.06 . 1 157 . 31 PHE HA H 4.93 . 1 158 . 31 PHE HB2 H 2.69 . 2 159 . 31 PHE HB3 H 3.26 . 2 160 . 31 PHE HD1 H 7.26 . 1 161 . 31 PHE HD2 H 7.26 . 1 162 . 31 PHE HE1 H 7.43 . 1 163 . 31 PHE HE2 H 7.43 . 1 164 . 31 PHE HZ H 7.26 . 1 165 . 32 GLN H H 7.97 . 1 166 . 32 GLN HA H 4.96 . 1 167 . 32 GLN HB2 H 1.95 . 2 168 . 32 GLN HB3 H 2.13 . 2 169 . 32 GLN HG2 H 2.28 . 2 170 . 32 GLN HG3 H 2.39 . 2 171 . 32 GLN HE21 H 6.99 . 2 172 . 32 GLN HE22 H 7.51 . 2 173 . 33 TYR H H 8.99 . 1 174 . 33 TYR HA H 5.95 . 1 175 . 33 TYR HB2 H 2.66 . 2 176 . 33 TYR HB3 H 2.71 . 2 177 . 33 TYR HD1 H 6.84 . 1 178 . 33 TYR HD2 H 6.84 . 1 179 . 33 TYR HE1 H 6.79 . 1 180 . 33 TYR HE2 H 6.79 . 1 181 . 34 GLN H H 8.43 . 1 182 . 34 GLN HA H 4.21 . 1 183 . 34 GLN HB2 H 1.69 . 2 184 . 34 GLN HB3 H 1.8 . 2 185 . 34 GLN HG2 H 1.99 . 2 186 . 34 GLN HG3 H 2.14 . 2 187 . 34 GLN HE21 H 6.59 . 2 188 . 34 GLN HE22 H 7.26 . 2 189 . 35 TYR H H 9.03 . 1 190 . 35 TYR HA H 5.14 . 1 191 . 35 TYR HB2 H 2.66 . 2 192 . 35 TYR HB3 H 3.14 . 2 193 . 35 TYR HD1 H 6.85 . 1 194 . 35 TYR HD2 H 6.85 . 1 195 . 35 TYR HE1 H 6.6 . 1 196 . 35 TYR HE2 H 6.6 . 1 197 . 36 VAL H H 8.71 . 1 198 . 36 VAL HA H 3.87 . 1 199 . 36 VAL HB H 1.39 . 1 200 . 36 VAL HG1 H .3 . 2 201 . 36 VAL HG2 H .7 . 2 202 . 37 ASP H H 8.72 . 1 203 . 37 ASP HA H 4.66 . 1 204 . 37 ASP HB2 H 2.55 . 2 205 . 37 ASP HB3 H 3.09 . 2 206 . 38 ILE H H 9.23 . 1 207 . 38 ILE HA H 3.87 . 1 208 . 38 ILE HB H 2.5 . 1 209 . 38 ILE HG12 H 1.36 . 2 210 . 38 ILE HG13 H 1.57 . 2 211 . 38 ILE HG2 H 1.15 . 1 212 . 38 ILE HD1 H .76 . 1 213 . 39 ARG H H 7.95 . 1 214 . 39 ARG HA H 4.28 . 1 215 . 39 ARG HB2 H 2.04 . 1 216 . 39 ARG HB3 H 2.04 . 1 217 . 39 ARG HG2 H 1.65 . 2 218 . 39 ARG HG3 H 1.75 . 2 219 . 39 ARG HD2 H 3.29 . 1 220 . 39 ARG HD3 H 3.29 . 1 221 . 40 ALA H H 7.89 . 1 222 . 40 ALA HA H 4.11 . 1 223 . 40 ALA HB H 1.54 . 1 224 . 41 GLU H H 7.82 . 1 225 . 41 GLU HA H 4.4 . 1 226 . 41 GLU HB2 H 1.6 . 2 227 . 41 GLU HB3 H 2.26 . 2 228 . 41 GLU HG2 H 2.35 . 1 229 . 41 GLU HG3 H 2.35 . 1 230 . 42 GLY H H 7.49 . 1 231 . 42 GLY HA2 H 3.87 . 2 232 . 42 GLY HA3 H 3.83 . 2 233 . 43 ILE H H 8.24 . 1 234 . 43 ILE HA H 4.25 . 1 235 . 43 ILE HB H 1.6 . 1 236 . 43 ILE HG12 H 1.12 . 2 237 . 43 ILE HG13 H 1.44 . 2 238 . 43 ILE HG2 H .75 . 1 239 . 43 ILE HD1 H .84 . 1 240 . 44 THR H H 8.87 . 1 241 . 44 THR HA H 4.51 . 1 242 . 44 THR HB H 4.67 . 1 243 . 44 THR HG2 H 1.25 . 1 244 . 45 LYS H H 8.87 . 1 245 . 45 LYS HA H 3.7 . 1 246 . 45 LYS HB2 H 1.78 . 2 247 . 45 LYS HB3 H 1.68 . 2 248 . 46 GLU H H 8.57 . 1 249 . 46 GLU HA H 3.86 . 1 250 . 46 GLU HB2 H 1.85 . 2 251 . 46 GLU HB3 H 2 . 2 252 . 46 GLU HG2 H 2.16 . 2 253 . 46 GLU HG3 H 2.41 . 2 254 . 47 ASP H H 7.81 . 1 255 . 47 ASP HA H 4.24 . 1 256 . 47 ASP HB2 H 2.45 . 2 257 . 47 ASP HB3 H 3.01 . 2 258 . 48 LEU H H 7.74 . 1 259 . 48 LEU HA H 3.64 . 1 260 . 48 LEU HB2 H 1.12 . 2 261 . 48 LEU HB3 H 1.75 . 2 262 . 48 LEU HG H 1.41 . 1 263 . 48 LEU HD1 H .51 . 2 264 . 48 LEU HD2 H .06 . 2 265 . 49 GLN H H 8.33 . 1 266 . 49 GLN HA H 4.18 . 1 267 . 49 GLN HB2 H 1.98 . 2 268 . 49 GLN HB3 H 2.18 . 2 269 . 49 GLN HG2 H 2.41 . 2 270 . 49 GLN HG3 H 2.61 . 2 271 . 49 GLN HE21 H 6.87 . 2 272 . 49 GLN HE22 H 7.36 . 2 273 . 50 GLN H H 7.95 . 1 274 . 50 GLN HA H 3.95 . 1 275 . 50 GLN HB2 H 2.12 . 2 276 . 50 GLN HB3 H 2.16 . 2 277 . 50 GLN HG2 H 2.35 . 2 278 . 50 GLN HG3 H 2.45 . 2 279 . 50 GLN HE21 H 6.75 . 2 280 . 50 GLN HE22 H 7.41 . 2 281 . 51 LYS H H 7.62 . 1 282 . 51 LYS HA H 3.94 . 1 283 . 51 LYS HB2 H 1.63 . 2 284 . 51 LYS HB3 H 1.55 . 2 285 . 51 LYS HG2 H 1.14 . 2 286 . 51 LYS HG3 H 1.38 . 2 287 . 51 LYS HD2 H .98 . 1 288 . 51 LYS HD3 H .98 . 1 289 . 51 LYS HE2 H 2.28 . 2 290 . 51 LYS HE3 H 2.52 . 2 291 . 52 ALA H H 8.45 . 1 292 . 52 ALA HA H 3.94 . 1 293 . 52 ALA HB H .72 . 1 294 . 53 GLY H H 8.06 . 1 295 . 53 GLY HA2 H 3.99 . 2 296 . 53 GLY HA3 H 3.75 . 2 297 . 54 LYS H H 7.47 . 1 298 . 54 LYS HA H 4.7 . 1 299 . 54 LYS HB2 H 1.88 . 2 300 . 54 LYS HB3 H 1.39 . 2 301 . 54 LYS HG2 H 1.15 . 2 302 . 54 LYS HG3 H 1.21 . 2 303 . 55 PRO HA H 4.22 . 1 304 . 55 PRO HD2 H 3.52 . 2 305 . 55 PRO HD3 H 3.65 . 2 306 . 56 VAL H H 8.25 . 1 307 . 56 VAL HA H 4.17 . 1 308 . 56 VAL HB H 2.03 . 1 309 . 56 VAL HG1 H .66 . 2 310 . 56 VAL HG2 H .77 . 2 311 . 57 GLU H H 7.47 . 1 312 . 57 GLU HA H 4.51 . 1 313 . 57 GLU HB2 H 1.87 . 2 314 . 57 GLU HB3 H 2.17 . 2 315 . 57 GLU HG2 H 2.19 . 2 316 . 57 GLU HG3 H 2.24 . 2 317 . 58 THR HA H 4.86 . 1 318 . 58 THR HB H 4.38 . 1 319 . 58 THR HG2 H 1.18 . 1 320 . 59 VAL H H 8.25 . 1 321 . 59 VAL HA H 4.44 . 1 322 . 59 VAL HB H 2.41 . 1 323 . 59 VAL HG1 H .84 . 2 324 . 59 VAL HG2 H .96 . 2 325 . 60 PRO HA H 5.6 . 1 326 . 61 GLN H H 8.35 . 1 327 . 61 GLN HA H 4.84 . 1 328 . 61 GLN HB2 H 2.29 . 2 329 . 61 GLN HB3 H 1.89 . 2 330 . 62 ILE H H 9.08 . 1 331 . 62 ILE HA H 5.11 . 1 332 . 62 ILE HB H 1.24 . 1 333 . 62 ILE HG12 H .7 . 2 334 . 62 ILE HG13 H 1.36 . 2 335 . 62 ILE HG2 H -.06 . 1 336 . 62 ILE HD1 H .64 . 1 337 . 63 PHE H H 9.04 . 1 338 . 63 PHE HA H 5.22 . 1 339 . 63 PHE HB2 H 2.57 . 2 340 . 63 PHE HB3 H 2.95 . 2 341 . 63 PHE HD1 H 7.22 . 1 342 . 63 PHE HD2 H 7.22 . 1 343 . 63 PHE HE1 H 6.8 . 1 344 . 63 PHE HE2 H 6.8 . 1 345 . 63 PHE HZ H 7.19 . 1 346 . 64 VAL H H 8.67 . 1 347 . 64 VAL HA H 4.48 . 1 348 . 64 VAL HB H 1.26 . 1 349 . 64 VAL HG1 H .27 . 2 350 . 64 VAL HG2 H .65 . 2 351 . 65 ASP H H 9.71 . 1 352 . 65 ASP HA H 4.39 . 1 353 . 65 ASP HB2 H 2.78 . 2 354 . 65 ASP HB3 H 2.88 . 2 355 . 66 GLN H H 8.78 . 1 356 . 66 GLN HA H 3.89 . 1 357 . 66 GLN HB2 H 2.4 . 2 358 . 66 GLN HB3 H 2.33 . 2 359 . 66 GLN HG2 H 2.28 . 2 360 . 66 GLN HG3 H 2.36 . 2 361 . 67 GLN H H 8.36 . 1 362 . 67 GLN HA H 4.61 . 1 363 . 67 GLN HB2 H 2.11 . 2 364 . 67 GLN HB3 H 2.07 . 2 365 . 67 GLN HG2 H 2.29 . 2 366 . 67 GLN HG3 H 2.4 . 2 367 . 68 HIS H H 9.18 . 1 368 . 68 HIS HA H 3.57 . 1 369 . 68 HIS HB2 H 2.86 . 2 370 . 68 HIS HB3 H 3 . 2 371 . 68 HIS HD2 H 5.55 . 1 372 . 68 HIS HE1 H 7.52 . 1 373 . 69 ILE H H 8.23 . 1 374 . 69 ILE HA H 3.87 . 1 375 . 69 ILE HB H 1.34 . 1 376 . 69 ILE HG12 H .49 . 2 377 . 69 ILE HG13 H 1.14 . 2 378 . 69 ILE HG2 H .51 . 1 379 . 69 ILE HD1 H -.12 . 1 380 . 70 GLY H H 6.36 . 1 381 . 70 GLY HA2 H 4.64 . 2 382 . 70 GLY HA3 H 3.21 . 2 383 . 71 GLY H H 8.7 . 1 384 . 71 GLY HA2 H 4.7 . 2 385 . 71 GLY HA3 H 3.87 . 2 386 . 72 TYR HA H 3.99 . 1 387 . 72 TYR HB2 H 2.82 . 2 388 . 72 TYR HB3 H 3.26 . 2 389 . 72 TYR HD1 H 6.79 . 1 390 . 72 TYR HD2 H 6.79 . 1 391 . 72 TYR HE1 H 6.69 . 1 392 . 72 TYR HE2 H 6.69 . 1 393 . 73 THR H H 8.41 . 1 394 . 73 THR HA H 3.42 . 1 395 . 73 THR HB H 4.12 . 1 396 . 73 THR HG2 H 1.25 . 1 397 . 74 ASP H H 7.12 . 1 398 . 74 ASP HA H 4.34 . 1 399 . 74 ASP HB2 H 2.51 . 2 400 . 74 ASP HB3 H 2.62 . 2 401 . 75 PHE H H 8.45 . 1 402 . 75 PHE HA H 4.5 . 1 403 . 75 PHE HB2 H 2.87 . 2 404 . 75 PHE HB3 H 3.03 . 2 405 . 75 PHE HD1 H 7 . 1 406 . 75 PHE HD2 H 7 . 1 407 . 75 PHE HE1 H 7.3 . 1 408 . 75 PHE HE2 H 7.3 . 1 409 . 75 PHE HZ H 7.06 . 1 410 . 76 ALA H H 8.73 . 1 411 . 76 ALA HA H 3.45 . 1 412 . 76 ALA HB H .94 . 1 413 . 77 ALA H H 7.52 . 1 414 . 77 ALA HA H 4.06 . 1 415 . 77 ALA HB H 1.47 . 1 416 . 78 TRP H H 8.26 . 1 417 . 78 TRP HA H 4.02 . 1 418 . 78 TRP HB2 H 3.33 . 2 419 . 78 TRP HB3 H 3.62 . 2 420 . 78 TRP HD1 H 7.27 . 1 421 . 78 TRP HE1 H 10.18 . 1 422 . 78 TRP HE3 H 7.38 . 1 423 . 78 TRP HZ2 H 7.41 . 1 424 . 78 TRP HZ3 H 6.99 . 1 425 . 78 TRP HH2 H 7.37 . 1 426 . 79 VAL H H 8.8 . 1 427 . 79 VAL HA H 3.16 . 1 428 . 79 VAL HB H 1.92 . 1 429 . 79 VAL HG1 H .62 . 2 430 . 79 VAL HG2 H .75 . 2 431 . 80 LYS H H 7.31 . 1 432 . 80 LYS HA H 3.99 . 1 433 . 80 LYS HB2 H 1.84 . 2 434 . 80 LYS HB3 H 1.83 . 2 435 . 80 LYS HG2 H 1.35 . 2 436 . 80 LYS HG3 H 1.44 . 2 437 . 80 LYS HD2 H 1.62 . 1 438 . 80 LYS HD3 H 1.62 . 1 439 . 80 LYS HE2 H 2.53 . 1 440 . 80 LYS HE3 H 2.53 . 1 441 . 81 GLU H H 7.68 . 1 442 . 81 GLU HA H 3.99 . 1 443 . 81 GLU HB2 H 1.77 . 2 444 . 81 GLU HB3 H 1.83 . 2 445 . 81 GLU HG2 H 2.08 . 2 446 . 81 GLU HG3 H 2.17 . 2 447 . 82 ASN H H 7.72 . 1 448 . 82 ASN HA H 4.47 . 1 449 . 82 ASN HB2 H 1.07 . 2 450 . 82 ASN HB3 H 1.79 . 2 451 . 82 ASN HD21 H 6.02 . 2 452 . 82 ASN HD22 H 6.89 . 2 453 . 83 LEU H H 7.91 . 1 454 . 83 LEU HA H 4.48 . 1 455 . 83 LEU HB2 H 1.43 . 2 456 . 83 LEU HB3 H 1.68 . 2 457 . 83 LEU HG H 1.28 . 1 458 . 83 LEU HD1 H .91 . 2 459 . 83 LEU HD2 H .77 . 2 460 . 84 ASP H H 7.64 . 1 461 . 84 ASP HA H 4.53 . 1 462 . 84 ASP HB2 H 2.52 . 2 463 . 84 ASP HB3 H 2.73 . 2 464 . 85 ALA H H 7.37 . 1 465 . 85 ALA HA H 4.07 . 1 466 . 85 ALA HB H 1.17 . 1 stop_ save_