data_5059 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments for EC005 from E. coli ; _BMRB_accession_number 5059 _BMRB_flat_file_name bmr5059.str _Entry_type original _Submission_date 2001-06-15 _Accession_date 2001-06-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Residues 1-20 are from the His-Tag. EC005 actually comprises resiudes 20-97 in this deposition.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yee Adelinda . . 2 Chang X. . . 3 Pineda_Lucena A. . . 4 Wu B. . . 5 Semesi A. . . 6 Le B. . . 7 Ramelot T. . . 8 Lee G. M. . 9 Bhattacharyya S. . . 10 Gutierrez P. . . 11 Denisov A. . . 12 Lee C. H. . 13 Cort J. R. . 14 Kozlov G. . . 15 Liao J. . . 16 Finak G. . . 17 Chen L. . . 18 Wishart D. . . 19 Lee W. . . 20 McIntosh L. P. . 21 Gehring Kalle . . 22 Kennedy M. A. . 23 Edwards A. M. . 24 Arrowsmith Cheryl H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 280 "13C chemical shifts" 126 "15N chemical shifts" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-08-22 original author . stop_ _Original_release_date 2002-08-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'An NMR Approach to Stuctural Proteomics' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21843898 _PubMed_ID 11854485 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yee Adelinda . . 2 Chang X. . . 3 Pineda_Lucena A. . . 4 Wu B. . . 5 Semesi A. . . 6 Le B. . . 7 Ramelot T. . . 8 Lee G. M. . 9 Bhattacharyya S. . . 10 Gutierrez P. . . 11 Denisov A. . . 12 Lee C. H. . 13 Cort J. R. . 14 Kozlov G. . . 15 Liao J. . . 16 Finak G. . . 17 Chen L. . . 18 Wishart D. . . 19 Lee W. . . 20 McIntosh L. P. . 21 Gehring Kalle . . 22 Kennedy M. A. . 23 Edwards A. M. . 24 Arrowsmith Cheryl H. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 99 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1825 _Page_last 1830 _Year 2002 _Details . loop_ _Keyword 'Structural genomics' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Itoh T, Aiba H, Baba T, Hayashi K, Inada T, Isono K, Kasai H, Kimura S, Kitakawa M, Kitagawa M, Makino K, Miki T, Mizobuchi K, Mori H, Mori T, Motomura K, Nakade S, Nakamura Y, Nashimoto H, Nishio Y, Oshima T, Saito N, Sampei G, Seki Y, Horiuchi T, et al. A 460-kb DNA sequence of the Escherichia coli K-12 genome corresponding to the 40.1-50.0 min region on the linkage map. DNA Res. 1996 Dec 31;3(6):379-92. ; _Citation_title 'A 460-kb DNA sequence of the Escherichia coli K-12 genome corresponding to the 40.1-50.0 min region on the linkage map.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9097040 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Itoh T. . . 2 Aiba H. . . 3 Baba T. . . 4 Hayashi K. . . 5 Inada T. . . 6 Isono K. . . 7 Kasai H. . . 8 Kimura S. . . 9 Kitakawa M. . . 10 Kitagawa M. . . 11 Makino K. . . 12 Miki T. . . 13 Mizobuchi K. . . 14 Mori H. . . 15 Mori T. . . 16 Motomura K. . . 17 Nakade S. . . 18 Nakamura Y. . . 19 Nashimoto H. . . 20 Nishio Y. . . 21 Oshima T. . . 22 Saito N. . . 23 Sampei G. . . 24 Seki Y. . . 25 Horiuchi T. . . stop_ _Journal_abbreviation 'DNA Res.' _Journal_name_full 'DNA research : an international journal for rapid publication of reports on genes and genomes' _Journal_volume 3 _Journal_issue 6 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 379 _Page_last 392 _Year 1996 _Details ; The 465,813 base pair sequence corresponding to the 40.1-50.0 min region on the genetic map of Escherichia coli K-12 (W3110) was determined. Analysis of the sequence revealed that this region contained at least 466 potential open reading frames, of which 187 (40%) were previously reported, 105 (23%) were homologous to other known genes, 103 (22%) were identical or similar to hypothetical genes registered in databases, and the remaining 71 (15%) did not show a significant similarity to any other gene. At the 45.2-46.0 min region, we found a very large cluster of about 30 genes, whose functions are involved in the biosynthesis of polysaccharides as the components of outer membranes. In addition, we identified a new asn-tRNA gene, designated asnW, between the asnT and asnU genes and a new lysogenic phage attachment site as the cis-element. ; save_ ################################## # Molecular system description # ################################## save_system_EC005 _Saveframe_category molecular_system _Mol_system_name EC005 _Abbreviation_common EC005 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label EC005 $EC005 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_EC005 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common EC005 _Abbreviation_common EC005 _Molecular_mass 10802.3 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MKNIVPDYRLDMVGEPCPYP AVATLEAMPQLKKGEILEVV SDCPQSINNIPLDARNHGYT VLDIQQDGPTIRYLIQK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 LEU 15 VAL 16 PRO 17 ARG 18 GLY 19 SER 20 HIS 21 MET 22 LYS 23 ASN 24 ILE 25 VAL 26 PRO 27 ASP 28 TYR 29 ARG 30 LEU 31 ASP 32 MET 33 VAL 34 GLY 35 GLU 36 PRO 37 CYS 38 PRO 39 TYR 40 PRO 41 ALA 42 VAL 43 ALA 44 THR 45 LEU 46 GLU 47 ALA 48 MET 49 PRO 50 GLN 51 LEU 52 LYS 53 LYS 54 GLY 55 GLU 56 ILE 57 LEU 58 GLU 59 VAL 60 VAL 61 SER 62 ASP 63 CYS 64 PRO 65 GLN 66 SER 67 ILE 68 ASN 69 ASN 70 ILE 71 PRO 72 LEU 73 ASP 74 ALA 75 ARG 76 ASN 77 HIS 78 GLY 79 TYR 80 THR 81 VAL 82 LEU 83 ASP 84 ILE 85 GLN 86 GLN 87 ASP 88 GLY 89 PRO 90 THR 91 ILE 92 ARG 93 TYR 94 LEU 95 ILE 96 GLN 97 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 1JE3 "Solution Structure Of Ec005 From Escherichia Coli" 100.00 97 100.00 100.00 3.49e-64 DBJ BAA15758 "conserved hypothetical protein [Escherichia coli str. K-12 substr. W3110]" 79.38 77 100.00 100.00 1.22e-48 DBJ BAB36092 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 79.38 77 100.00 100.00 1.22e-48 DBJ BAG77685 "conserved hypothetical protein [Escherichia coli SE11]" 79.38 77 100.00 100.00 1.22e-48 DBJ BAI26061 "conserved predicted protein [Escherichia coli O26:H11 str. 11368]" 79.38 77 100.00 100.00 1.22e-48 DBJ BAI30978 "conserved predicted protein [Escherichia coli O103:H2 str. 12009]" 79.38 77 98.70 100.00 2.05e-48 EMBL CAD05714 "conserved hypothetical protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 79.38 77 100.00 100.00 1.22e-48 EMBL CAP76412 "UPF0033 protein yedF [Escherichia coli LF82]" 79.38 77 100.00 100.00 1.22e-48 EMBL CAQ88691 "conserved hypothetical protein [Escherichia fergusonii ATCC 35469]" 79.38 77 100.00 100.00 1.22e-48 EMBL CAQ98867 "conserved hypothetical protein [Escherichia coli IAI1]" 79.38 77 100.00 100.00 1.22e-48 EMBL CAR03284 "conserved hypothetical protein [Escherichia coli S88]" 79.38 77 100.00 100.00 1.22e-48 GB AAA71973 "level of amino acid identity between E. coli and S.typhimurium proteins strongly indicates authentic gene [Salmonella enterica " 79.38 77 100.00 100.00 1.22e-48 GB AAA82578 "Orf9 [Escherichia coli]" 79.38 77 100.00 100.00 1.22e-48 GB AAC74997 "putative TusA family sulfurtransferase [Escherichia coli str. K-12 substr. MG1655]" 79.38 77 100.00 100.00 1.22e-48 GB AAG56945 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 79.38 77 100.00 100.00 1.22e-48 GB AAL20878 "putative transcriptional regulator [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 79.38 77 100.00 100.00 1.22e-48 PIR AG0751 "conserved hypothetical protein STY2174 [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 79.38 77 100.00 100.00 1.22e-48 REF NP_288391 "hypothetical protein Z3020 [Escherichia coli O157:H7 str. EDL933]" 79.38 77 100.00 100.00 1.22e-48 REF NP_310696 "hypothetical protein ECs2669 [Escherichia coli O157:H7 str. Sakai]" 79.38 77 100.00 100.00 1.22e-48 REF NP_416440 "putative TusA family sulfurtransferase [Escherichia coli str. K-12 substr. MG1655]" 79.38 77 100.00 100.00 1.22e-48 REF NP_456527 "hypothetical protein STY2174 [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 79.38 77 100.00 100.00 1.22e-48 REF NP_460919 "hypothetical protein STM1966 [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 79.38 77 100.00 100.00 1.22e-48 SP P0AA31 "RecName: Full=UPF0033 protein YedF [Escherichia coli K-12]" 79.38 77 100.00 100.00 1.22e-48 SP P0AA32 "RecName: Full=UPF0033 protein YedF [Escherichia coli CFT073]" 79.38 77 100.00 100.00 1.22e-48 SP P0AA33 "RecName: Full=UPF0033 protein YedF [Escherichia coli O157:H7]" 79.38 77 100.00 100.00 1.22e-48 SP P0AA34 "RecName: Full=UPF0033 protein YedF [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 79.38 77 100.00 100.00 1.22e-48 SP P0AA35 "RecName: Full=UPF0033 protein YedF [Salmonella enterica subsp. enterica serovar Typhi]" 79.38 77 100.00 100.00 1.22e-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 $EC005 'Escherichia coli' 562 Eubacteria . Escherichia coli K-12 YEDF 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 $EC005 'recombinant technology' . . . . . 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 $EC005 2.0 mM 1.0 2.0 [U-15N] 'phosphate buffer' 50 mM . . . NaCl 0.15 M . . . DTT 1 mM . . . NaN3 1 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 $EC005 2.0 mM 1.0 2.0 '[U-15N; U-13C]' 'phosphate buffer' 50 mM . . . NaCl 0.15 M . . . DTT 1 mM . . . NaN3 1 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 $EC005 2.0 mM 1.0 2.0 . 'phosphate buffer' 50 mM . . . NaCl 0.15 M . . . DTT 1 mM . . . NaN3 1 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.1 loop_ _Task 'collection of data' 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 'data analysis' 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_1H-15N_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label . save_ save_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_1H-13C_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C TOCSY' _Sample_label . save_ save_1H-13C_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _Sample_label . save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 0.1 n/a temperature 310 1 K 'ionic strength' 0.3 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shifts_set_1 _Saveframe_category assigned_chemical_shifts _Details ; The His-tag was not cut off for the NMR study, even though the chemical shifts were not reported here. ; loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name EC005 _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 . 25 VAL N N 128.9 0.25 1 2 . 25 VAL H H 8.68 0.01 1 3 . 25 VAL HA H 4.73 0.01 1 4 . 25 VAL HB H 2.26 0.01 1 5 . 25 VAL HG1 H 1.04 0.01 2 6 . 25 VAL HG2 H 1.20 0.01 2 7 . 26 PRO CB C 32.6 0.20 1 8 . 26 PRO HB2 H 2.36 0.01 2 9 . 27 ASP N N 120.7 0.25 1 10 . 27 ASP H H 9.22 0.01 1 11 . 27 ASP CA C 56.7 0.20 1 12 . 27 ASP HA H 4.76 0.01 1 13 . 27 ASP CB C 43.6 0.20 1 14 . 27 ASP HB2 H 3.00 0.01 2 15 . 27 ASP HB3 H 2.70 0.01 2 16 . 28 TYR N N 115.6 0.25 1 17 . 28 TYR H H 8.34 0.01 1 18 . 28 TYR CA C 56.4 0.20 1 19 . 28 TYR HA H 5.26 0.01 1 20 . 28 TYR CB C 43.7 0.20 1 21 . 28 TYR HB2 H 3.29 0.01 2 22 . 28 TYR HB3 H 3.00 0.01 2 23 . 28 TYR HD2 H 7.20 0.01 3 24 . 29 ARG N N 122.2 0.25 1 25 . 29 ARG H H 9.11 0.01 1 26 . 29 ARG CA C 54.8 0.20 1 27 . 29 ARG HA H 5.79 0.01 1 28 . 29 ARG CB C 33.6 0.20 1 29 . 29 ARG HB2 H 2.10 0.01 2 30 . 29 ARG HB3 H 1.96 0.01 2 31 . 29 ARG HG2 H 1.79 0.01 2 32 . 29 ARG HG3 H 1.71 0.01 2 33 . 30 LEU N N 127.9 0.25 1 34 . 30 LEU H H 9.72 0.01 1 35 . 30 LEU CA C 53.5 0.20 1 36 . 30 LEU HA H 5.02 0.01 1 37 . 30 LEU CB C 45.1 0.20 1 38 . 30 LEU HB2 H 2.10 0.01 2 39 . 30 LEU HB3 H 2.01 0.01 2 40 . 30 LEU HG H 1.75 0.01 1 41 . 30 LEU HD1 H 1.07 0.01 2 42 . 30 LEU HD2 H 1.18 0.01 2 43 . 31 ASP N N 126.6 0.25 1 44 . 31 ASP H H 8.76 0.01 1 45 . 31 ASP CA C 53.7 0.20 1 46 . 31 ASP CB C 41.0 0.20 1 47 . 32 MET N N 123.8 0.25 1 48 . 32 MET H H 9.04 0.01 1 49 . 32 MET CA C 52.4 0.20 1 50 . 32 MET HA H 5.44 0.01 1 51 . 32 MET CB C 32.4 0.20 1 52 . 32 MET HB2 H 2.28 0.01 2 53 . 32 MET HB3 H 2.41 0.01 2 54 . 32 MET HG2 H 2.59 0.01 2 55 . 32 MET HE H 2.71 0.01 1 56 . 33 VAL N N 126.3 0.25 1 57 . 33 VAL H H 8.75 0.01 1 58 . 33 VAL CA C 66.1 0.20 1 59 . 33 VAL HA H 5.02 0.01 1 60 . 33 VAL CB C 30.6 0.20 1 61 . 33 VAL HB H 2.55 0.01 1 62 . 33 VAL HG1 H 1.19 0.01 2 63 . 33 VAL HG2 H 1.28 0.01 2 64 . 34 GLY N N 118.1 0.25 1 65 . 34 GLY H H 10.42 0.01 1 66 . 34 GLY CA C 44.6 0.20 1 67 . 34 GLY HA2 H 4.18 0.01 2 68 . 34 GLY HA3 H 3.93 0.01 2 69 . 35 GLU N N 119.2 0.25 1 70 . 35 GLU H H 7.79 0.01 1 71 . 35 GLU CA C 52.1 0.20 1 72 . 35 GLU HA H 5.44 0.01 1 73 . 35 GLU CB C 30.1 0.20 1 74 . 35 GLU HB2 H 2.22 0.01 2 75 . 35 GLU HB3 H 2.33 0.01 2 76 . 35 GLU HG2 H 2.65 0.01 2 77 . 36 PRO CD C 50.7 0.20 1 78 . 36 PRO HB2 H 2.66 0.01 2 79 . 36 PRO HG2 H 2.45 0.01 2 80 . 36 PRO HD2 H 4.29 0.01 2 81 . 37 CYS N N 119.6 0.25 1 82 . 37 CYS H H 9.44 0.01 1 83 . 37 CYS HA H 4.73 0.01 1 84 . 41 ALA N N 121.7 0.25 1 85 . 41 ALA H H 8.12 0.01 1 86 . 41 ALA CA C 55.4 0.20 1 87 . 41 ALA HA H 4.29 0.01 1 88 . 41 ALA CB C 18.41 0.20 1 89 . 41 ALA HB H 1.77 0.01 1 90 . 42 VAL N N 120.2 0.25 1 91 . 42 VAL H H 8.28 0.01 1 92 . 42 VAL CA C 66.4 0.20 1 93 . 42 VAL HA H 3.81 0.01 1 94 . 42 VAL CB C 31.9 0.20 1 95 . 42 VAL HB H 2.35 0.01 1 96 . 42 VAL HG2 H 1.31 0.01 2 97 . 43 ALA N N 121.2 0.25 1 98 . 43 ALA H H 8.90 0.01 1 99 . 43 ALA CA C 54.6 0.20 1 100 . 43 ALA HA H 4.30 0.01 1 101 . 43 ALA CB C 18.978 0.20 1 102 . 43 ALA HB H 1.70 0.01 1 103 . 44 THR N N 116.6 0.25 1 104 . 44 THR H H 7.91 0.01 1 105 . 44 THR CB C 69.9 0.20 1 106 . 44 THR HA H 4.53 0.01 1 107 . 44 THR HB H 3.76 0.01 1 108 . 44 THR HG2 H 1.17 0.01 1 109 . 45 LEU N N 119.7 0.25 1 110 . 45 LEU H H 7.86 0.01 1 111 . 45 LEU CA C 57.3 0.20 1 112 . 45 LEU HA H 4.21 0.01 1 113 . 45 LEU HB2 H 2.12 0.01 2 114 . 45 LEU HB3 H 2.03 0.01 2 115 . 45 LEU CB C 40.6 0.20 1 116 . 45 LEU HG H 1.62 0.01 1 117 . 45 LEU HD2 H 0.87 0.01 2 118 . 46 GLU N N 117.6 0.25 1 119 . 46 GLU H H 8.22 0.01 1 120 . 46 GLU CA C 57.8 0.20 1 121 . 46 GLU HA H 4.40 0.01 1 122 . 46 GLU CB C 36.7 0.20 1 123 . 46 GLU HB2 H 2.49 0.01 2 124 . 46 GLU HB3 H 2.34 0.01 2 125 . 46 GLU HG2 H 2.75 0.01 2 126 . 46 GLU HG3 H 2.71 0.01 2 127 . 47 ALA N N 122.2 0.25 1 128 . 47 ALA H H 7.90 0.01 1 129 . 47 ALA CA C 53.5 0.20 1 130 . 47 ALA HA H 4.51 0.01 1 131 . 47 ALA CB C 19.606 0.20 1 132 . 47 ALA HB H 1.64 0.01 1 133 . 48 MET N N 114.5 0.25 1 134 . 48 MET H H 7.53 0.01 1 135 . 48 MET CA C 56.6 0.20 1 136 . 48 MET HA H 4.67 0.01 1 137 . 48 MET CB C 28.9 0.20 1 138 . 48 MET HB2 H 2.07 0.01 2 139 . 48 MET HB3 H 2.13 0.01 2 140 . 48 MET HG2 H 2.88 0.01 2 141 . 51 LEU N N 122.7 0.25 1 142 . 51 LEU H H 7.80 0.01 1 143 . 51 LEU CA C 55.9 0.20 1 144 . 51 LEU HA H 4.51 0.01 1 145 . 51 LEU CB C 42.2 0.20 1 146 . 51 LEU HB2 H 1.96 0.01 2 147 . 51 LEU HG H 2.23 0.01 1 148 . 51 LEU HD1 H 0.78 0.01 2 149 . 51 LEU HD2 H 1.10 0.01 2 150 . 52 LYS N N 122.7 0.25 1 151 . 52 LYS H H 9.55 0.01 1 152 . 52 LYS CA C 54.3 0.20 1 153 . 52 LYS HA H 4.80 0.01 1 154 . 52 LYS CB C 33.5 0.20 1 155 . 52 LYS HB2 H 2.20 0.01 2 156 . 52 LYS HB3 H 1.80 0.01 2 157 . 52 LYS HG2 H 1.86 0.01 2 158 . 53 LYS H H 9.25 0.01 1 159 . 53 LYS CA C 58.2 0.20 1 160 . 53 LYS CB C 31.7 0.20 1 161 . 54 GLY N N 116.6 0.25 1 162 . 54 GLY H H 9.72 0.01 1 163 . 54 GLY CA C 44.9 0.20 1 164 . 54 GLY HA2 H 4.08 0.01 2 165 . 54 GLY HA3 H 3.89 0.01 2 166 . 55 GLU N N 121.7 0.25 1 167 . 55 GLU H H 8.71 0.01 1 168 . 55 GLU CA C 57.2 0.20 1 169 . 55 GLU HA H 4.81 0.01 1 170 . 55 GLU CB C 30.9 0.20 1 171 . 55 GLU HB2 H 2.24 0.01 2 172 . 55 GLU HB3 H 2.09 0.01 2 173 . 55 GLU HG2 H 2.53 0.01 2 174 . 55 GLU HG3 H 2.70 0.01 2 175 . 56 ILE N N 119.7 0.25 1 176 . 56 ILE H H 10.00 0.01 1 177 . 56 ILE CA C 58.8 0.20 1 178 . 56 ILE HA H 5.16 0.01 1 179 . 56 ILE CB C 41.3 0.20 1 180 . 56 ILE HB H 1.98 0.01 1 181 . 56 ILE HG12 H 1.13 0.01 1 182 . 56 ILE HG13 H 0.99 0.01 1 183 . 56 ILE HD1 H 1.00 0.01 1 184 . 57 LEU N N 131.5 0.25 1 185 . 57 LEU H H 9.90 0.01 1 186 . 57 LEU CA C 52.6 0.20 1 187 . 57 LEU HA H 5.17 0.01 1 188 . 57 LEU CB C 45.8 0.20 1 189 . 57 LEU HB2 H 2.23 0.01 2 190 . 57 LEU HG H 1.71 0.01 1 191 . 57 LEU CD2 C 24.2 0.20 2 192 . 57 LEU HD1 H 1.06 0.01 2 193 . 57 LEU HD2 H 1.00 0.01 2 194 . 58 GLU N N 127.9 0.25 1 195 . 58 GLU CA C 53.7 0.20 1 196 . 58 GLU HA H 5.94 0.01 1 197 . 58 GLU CB C 33.1 0.20 1 198 . 58 GLU HB2 H 2.08 0.01 2 199 . 58 GLU HB3 H 2.17 0.01 2 200 . 58 GLU HG2 H 2.49 0.01 2 201 . 58 GLU HG3 H 2.28 0.01 2 202 . 59 VAL N N 128.4 0.25 1 203 . 59 VAL H H 9.66 0.01 1 204 . 59 VAL CA C 60.6 0.20 1 205 . 59 VAL HA H 5.40 0.01 1 206 . 59 VAL CB C 34.6 0.20 1 207 . 59 VAL HB H 2.34 0.01 1 208 . 59 VAL HG1 H 1.17 0.01 2 209 . 59 VAL HG2 H 1.32 0.01 2 210 . 60 VAL N N 126.3 0.25 1 211 . 60 VAL H H 8.72 0.01 1 212 . 60 VAL CA C 60.3 0.20 1 213 . 60 VAL HA H 5.49 0.01 1 214 . 60 VAL CB C 33.3 0.20 1 215 . 60 VAL HB H 2.38 0.01 1 216 . 60 VAL HG2 H 1.19 0.01 2 217 . 61 SER N N 118.6 0.25 1 218 . 61 SER H H 9.54 0.01 1 219 . 61 SER CA C 56.6 0.20 1 220 . 61 SER HA H 4.88 0.01 1 221 . 61 SER CB C 66.1 0.20 1 222 . 61 SER HB2 H 4.04 0.01 2 223 . 62 ASP N N 126.9 0.25 1 224 . 62 ASP H H 8.99 0.01 1 225 . 62 ASP CA C 52.4 0.20 1 226 . 62 ASP HA H 5.64 0.01 1 227 . 62 ASP CB C 40.6 0.20 1 228 . 62 ASP HB2 H 3.37 0.01 2 229 . 62 ASP HB3 H 2.69 0.01 2 230 . 63 CYS N N 125.8 0.25 1 231 . 63 CYS H H 8.40 0.01 1 232 . 63 CYS CA C 57.0 0.20 1 233 . 63 CYS HA H 5.26 0.01 1 234 . 63 CYS HB2 H 3.24 0.01 2 235 . 63 CYS HB3 H 3.50 0.01 2 236 . 64 PRO CD C 51.5 0.20 1 237 . 64 PRO CA C 57.383 0.20 1 238 . 64 PRO HB2 H 2.72 0.01 2 239 . 64 PRO HG2 H 2.45 0.01 2 240 . 64 PRO HD2 H 4.57 0.01 2 241 . 65 GLN N N 119.6 0.25 1 242 . 65 GLN H H 8.97 0.01 1 243 . 65 GLN CA C 57.2 0.20 1 244 . 65 GLN CB C 28.7 0.20 1 245 . 66 SER N N 124.3 0.25 1 246 . 66 SER H H 8.89 0.01 1 247 . 66 SER HA H 4.67 0.01 1 248 . 66 SER HB2 H 4.05 0.01 2 249 . 66 SER HB3 H 3.98 0.01 2 250 . 67 ILE N N 122.7 0.25 1 251 . 67 ILE H H 7.49 0.01 1 252 . 67 ILE CA C 63.1 0.20 1 253 . 67 ILE HA H 4.79 0.01 1 254 . 67 ILE CB C 38.7 0.20 1 255 . 67 ILE HB H 2.12 0.01 1 256 . 67 ILE HG12 H 1.26 0.01 1 257 . 68 ASN N N 116.1 0.25 1 258 . 68 ASN H H 7.74 0.01 1 259 . 68 ASN CA C 53.8 0.20 1 260 . 68 ASN HA H 5.16 0.01 1 261 . 68 ASN CB C 39.3 0.20 1 262 . 68 ASN HB2 H 3.23 0.01 2 263 . 68 ASN HB3 H 3.10 0.01 2 264 . 70 ILE N N 118.1 0.25 1 265 . 70 ILE H H 8.84 0.01 1 266 . 70 ILE CA C 67.6 0.20 1 267 . 70 ILE HA H 5.02 0.01 1 268 . 70 ILE CB C 35.1 0.20 1 269 . 70 ILE HB H 1.83 0.01 1 270 . 70 ILE HG12 H 1.68 0.01 1 271 . 70 ILE HG13 H 1.07 0.01 2 272 . 70 ILE CD1 C 13.0 0.20 1 273 . 70 ILE HD1 H 0.63 0.01 1 274 . 71 PRO CA C 66.0 0.20 1 275 . 71 PRO CB C 30.9 0.20 1 276 . 72 LEU N N 118.2 0.25 1 277 . 72 LEU H H 7.11 0.01 1 278 . 72 LEU CA C 57.8 0.20 1 279 . 72 LEU HA H 4.44 0.01 1 280 . 72 LEU CB C 42.0 0.20 1 281 . 72 LEU HB2 H 2.02 0.01 2 282 . 72 LEU HB3 H 2.31 0.01 2 283 . 72 LEU HG H 2.09 0.01 1 284 . 72 LEU HD1 H 1.28 0.01 2 285 . 72 LEU HD2 H 1.25 0.01 2 286 . 73 ASP N N 120.2 0.25 1 287 . 73 ASP H H 8.65 0.01 1 288 . 73 ASP CA C 57.5 0.20 1 289 . 73 ASP HA H 4.89 0.01 1 290 . 73 ASP CB C 40.0 0.20 1 291 . 73 ASP HB2 H 3.09 0.01 2 292 . 73 ASP HB3 H 2.84 0.01 2 293 . 74 ALA N N 121.2 0.25 1 294 . 74 ALA H H 8.87 0.01 1 295 . 74 ALA CA C 55.6 0.20 1 296 . 74 ALA HA H 4.40 0.01 1 297 . 74 ALA CB C 17.4 0.20 1 298 . 74 ALA HB H 1.68 0.01 1 299 . 75 ARG N N 118.1 0.25 1 300 . 75 ARG H H 8.30 0.01 1 301 . 75 ARG CA C 58.9 0.20 1 302 . 75 ARG HA H 4.69 0.01 1 303 . 75 ARG CB C 29.7 0.20 1 304 . 75 ARG HB2 H 2.34 0.01 2 305 . 75 ARG HB3 H 2.24 0.01 2 306 . 75 ARG HG2 H 1.18 0.01 2 307 . 76 ASN N N 119.7 0.25 1 308 . 76 ASN H H 8.87 0.01 1 309 . 76 ASN CA C 54.9 0.20 1 310 . 76 ASN HA H 4.84 0.01 1 311 . 76 ASN CB C 37.4 0.20 1 312 . 76 ASN HB2 H 3.36 0.01 2 313 . 77 HIS N N 117.1 0.25 1 314 . 77 HIS H H 7.92 0.01 1 315 . 77 HIS CA C 57.2 0.20 1 316 . 77 HIS HA H 4.66 0.01 1 317 . 77 HIS CB C 30.5 0.20 1 318 . 77 HIS HB2 H 3.42 0.01 2 319 . 77 HIS HB3 H 2.91 0.01 2 320 . 78 GLY N N 106.3 0.25 1 321 . 78 GLY H H 7.91 0.01 1 322 . 78 GLY CA C 45.5 0.20 1 323 . 78 GLY HA2 H 4.06 0.01 2 324 . 78 GLY HA3 H 4.30 0.01 2 325 . 79 TYR N N 121.7 0.25 1 326 . 79 TYR H H 8.30 0.01 1 327 . 79 TYR CA C 54.8 0.20 1 328 . 79 TYR HA H 5.55 0.01 1 329 . 79 TYR CB C 38.3 0.20 1 330 . 79 TYR HB2 H 3.54 0.01 2 331 . 79 TYR HB3 H 2.80 0.01 2 332 . 79 TYR CD2 C 132.2 0.20 3 333 . 79 TYR HD2 H 7.40 0.01 3 334 . 80 THR N N 116.6 0.25 1 335 . 80 THR H H 9.00 0.01 1 336 . 80 THR CA C 62.4 0.20 1 337 . 80 THR HA H 4.83 0.01 1 338 . 80 THR CB C 70.8 0.20 1 339 . 80 THR HB H 4.43 0.01 1 340 . 80 THR HG2 H 1.43 0.01 1 341 . 81 VAL N N 129.4 0.25 1 342 . 81 VAL H H 9.44 0.01 1 343 . 81 VAL CA C 62.5 0.20 1 344 . 81 VAL HA H 5.03 0.01 1 345 . 81 VAL CB C 30.7 0.20 1 346 . 82 LEU N N 129.9 0.25 1 347 . 82 LEU H H 9.41 0.01 1 348 . 82 LEU CA C 56.0 0.20 1 349 . 82 LEU HA H 4.58 0.01 1 350 . 82 LEU CB C 43.504 0.20 1 351 . 82 LEU HB2 H 1.89 0.01 2 352 . 82 LEU HB3 H 2.56 0.01 2 353 . 82 LEU HG H 1.76 0.01 1 354 . 82 LEU HD1 H 1.28 0.01 2 355 . 82 LEU HD2 H 1.14 0.01 2 356 . 83 ASP N N 114.0 0.25 1 357 . 83 ASP H H 7.88 0.01 1 358 . 83 ASP CA C 54.0 0.20 1 359 . 83 ASP HA H 5.14 0.01 1 360 . 83 ASP CB C 44.6 0.20 1 361 . 83 ASP HB2 H 3.03 0.01 2 362 . 83 ASP HB3 H 2.61 0.01 2 363 . 84 ILE N N 122.7 0.25 1 364 . 84 ILE H H 8.22 0.01 1 365 . 84 ILE CA C 61.4 0.20 1 366 . 84 ILE HA H 4.87 0.01 1 367 . 84 ILE CB C 41.1 0.20 1 368 . 84 ILE HB H 1.90 0.01 1 369 . 84 ILE HG12 H 1.16 0.01 1 370 . 84 ILE HG13 H 1.27 0.01 1 371 . 84 ILE CG1 C 17.1 0.20 2 372 . 84 ILE HG2 H 1.30 0.01 1 373 . 84 ILE HD1 H 0.76 0.01 1 374 . 85 GLN N N 126.3 0.25 1 375 . 85 GLN H H 9.25 0.01 1 376 . 85 GLN CA C 53.7 0.20 1 377 . 85 GLN HA H 5.01 0.01 1 378 . 85 GLN CB C 31.4 0.20 1 379 . 85 GLN HB2 H 2.32 0.01 2 380 . 85 GLN HB3 H 2.11 0.01 2 381 . 85 GLN HG2 H 2.50 0.01 2 382 . 86 GLN CA C 55.1 0.20 1 383 . 86 GLN HA H 5.08 0.01 1 384 . 86 GLN CB C 27.6 0.20 1 385 . 86 GLN HB2 H 2.12 0.01 2 386 . 86 GLN HB3 H 2.31 0.01 2 387 . 86 GLN HG2 H 2.53 0.01 2 388 . 87 ASP N N 127.3 0.25 1 389 . 87 ASP H H 8.99 0.01 1 390 . 87 ASP CA C 53.0 0.20 1 391 . 87 ASP CB C 41.6 0.20 1 392 . 89 PRO CA C 63.6 0.20 1 393 . 89 PRO CB C 32.6 0.20 1 394 . 90 THR N N 113.5 0.25 1 395 . 90 THR H H 7.86 0.01 1 396 . 90 THR CA C 62.5 0.20 1 397 . 90 THR HA H 4.61 0.01 1 398 . 90 THR CB C 69.9 0.20 1 399 . 90 THR HB H 4.39 0.01 1 400 . 90 THR HG2 H 1.38 0.01 1 401 . 91 ILE N N 127.4 0.25 1 402 . 91 ILE H H 9.30 0.01 1 403 . 91 ILE CA C 60.3 0.20 1 404 . 91 ILE HA H 4.79 0.01 1 405 . 91 ILE CB C 39.3 0.20 1 406 . 91 ILE HB H 1.92 0.01 1 407 . 91 ILE HG12 H 1.10 0.01 1 408 . 91 ILE CD1 C 18.7 0.20 1 409 . 91 ILE HD1 H 0.47 0.01 1 410 . 92 ARG N N 125.3 0.25 1 411 . 92 ARG H H 8.96 0.01 1 412 . 92 ARG CA C 53.7 0.20 1 413 . 92 ARG HA H 5.63 0.01 1 414 . 92 ARG CB C 33.0 0.20 1 415 . 92 ARG HB2 H 1.91 0.01 1 416 . 92 ARG HB3 H 1.91 0.01 1 417 . 92 ARG HG2 H 1.83 0.01 2 418 . 92 ARG HG3 H 1.67 0.01 2 419 . 92 ARG HD2 H 3.44 0.01 2 420 . 93 TYR N N 123.3 0.25 1 421 . 93 TYR H H 9.83 0.01 1 422 . 93 TYR CA C 56.2 0.20 1 423 . 93 TYR HA H 5.27 0.01 1 424 . 93 TYR CB C 40.5 0.20 1 425 . 93 TYR HB2 H 2.93 0.01 2 426 . 93 TYR HB3 H 3.33 0.01 2 427 . 93 TYR CE2 C 117.4 0.20 3 428 . 93 TYR HE2 H 6.83 0.01 3 429 . 93 TYR HD2 H 7.27 0.01 3 430 . 94 LEU N N 123.8 0.25 1 431 . 94 LEU H H 8.76 0.01 1 432 . 94 LEU CA C 53.2 0.20 1 433 . 94 LEU HA H 5.68 0.01 1 434 . 94 LEU CB C 43.3 0.20 1 435 . 94 LEU HB2 H 2.14 0.01 2 436 . 94 LEU HB3 H 2.02 0.01 2 437 . 94 LEU HG H 1.46 0.01 1 438 . 94 LEU HD1 H 1.28 0.01 2 439 . 94 LEU HD2 H 1.15 0.01 2 440 . 95 ILE N N 125.8 0.25 1 441 . 95 ILE H H 9.76 0.01 1 442 . 95 ILE CA C 59.6 0.20 1 443 . 95 ILE HA H 5.14 0.01 1 444 . 95 ILE CB C 40.6 0.20 1 445 . 95 ILE HB H 2.16 0.01 1 446 . 95 ILE HG12 H 1.62 0.01 1 447 . 95 ILE HG13 H 1.16 0.01 2 448 . 95 ILE CD1 C 18.5 0.20 1 449 . 95 ILE HD1 H 1.02 0.01 1 450 . 96 GLN N N 128.9 0.25 1 451 . 96 GLN H H 9.98 0.01 1 452 . 96 GLN CA C 53.5 0.20 1 453 . 96 GLN HA H 5.55 0.01 1 454 . 96 GLN CB C 33.0 0.20 1 455 . 96 GLN HB3 H 1.99 0.01 2 456 . 96 GLN HG2 H 2.40 0.01 2 457 . 97 LYS N N 134.0 0.25 1 458 . 97 LYS H H 8.74 0.01 1 459 . 97 LYS CA C 58.4 0.20 1 460 . 97 LYS HA H 4.40 0.01 1 461 . 97 LYS CB C 33.4 0.20 1 462 . 97 LYS HB2 H 2.46 0.01 2 463 . 97 LYS HB3 H 2.30 0.01 2 464 . 97 LYS HG2 H 1.49 0.01 2 465 . 97 LYS HD3 H 1.64 0.01 2 stop_ save_