data_15346 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR chemical shift assignments for E. coli YejL protein: target ER309 of the Northeast Structural Genomics Consortium ; _BMRB_accession_number 15346 _BMRB_flat_file_name bmr15346.str _Entry_type original _Submission_date 2007-06-29 _Accession_date 2007-06-29 _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 Cort John R. . 2 Zhao Li . . 3 Jiang Mei . . 4 Cunningham Kellie . . 5 Ma Li-Chung . . 6 Xiao Rong . . 7 Liu Jinfeng . . 8 Baran Michael . . 9 Swapna G.V.T. . . 10 Acton Thomas B. . 11 Rost Burkhard . . 12 Montelione Gaetano T. . 13 Kennedy Michael A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 454 "13C chemical shifts" 360 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-07-25 original author . stop_ _Original_release_date 2007-07-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Chemical Shift Assignments of E. coli YejL protein' _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 Cort John R. . 2 Montelione Gaetano T. . 3 Acton Thomas B. . 4 Kennedy Michael A. . stop_ _Journal_abbreviation 'Not known' _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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'YejL homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'YejL, subunit A' $YejL 'YejL, subunit B' $YejL stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details homodimer save_ ######################## # Monomeric polymers # ######################## save_YejL _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common YejL _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function unknown stop_ _Details 'The protein is a homodimer in solution' ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; MPQISRYSDEQVEQLLAELL NVLEKHKAPTDLSLMVLGNM VTNLINTSIAPAQRQAIANS FARALQSSINEDKAHLEHHH HHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PRO 3 GLN 4 ILE 5 SER 6 ARG 7 TYR 8 SER 9 ASP 10 GLU 11 GLN 12 VAL 13 GLU 14 GLN 15 LEU 16 LEU 17 ALA 18 GLU 19 LEU 20 LEU 21 ASN 22 VAL 23 LEU 24 GLU 25 LYS 26 HIS 27 LYS 28 ALA 29 PRO 30 THR 31 ASP 32 LEU 33 SER 34 LEU 35 MET 36 VAL 37 LEU 38 GLY 39 ASN 40 MET 41 VAL 42 THR 43 ASN 44 LEU 45 ILE 46 ASN 47 THR 48 SER 49 ILE 50 ALA 51 PRO 52 ALA 53 GLN 54 ARG 55 GLN 56 ALA 57 ILE 58 ALA 59 ASN 60 SER 61 PHE 62 ALA 63 ARG 64 ALA 65 LEU 66 GLN 67 SER 68 SER 69 ILE 70 ASN 71 GLU 72 ASP 73 LYS 74 ALA 75 HIS 76 LEU 77 GLU 78 HIS 79 HIS 80 HIS 81 HIS 82 HIS 83 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-29 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 2JRX "Solution Nmr Structure Of Protein Yejl From E. Coli. Northeast Structural Genomics Target Er309" 98.80 83 100.00 100.00 1.74e-50 DBJ BAB36502 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 90.36 75 100.00 100.00 3.28e-45 DBJ BAE76652 "conserved hypothetical protein [Escherichia coli str. K12 substr. W3110]" 90.36 75 100.00 100.00 3.28e-45 DBJ BAG77980 "conserved hypothetical protein [Escherichia coli SE11]" 90.36 75 100.00 100.00 3.28e-45 DBJ BAI26312 "conserved predicted protein [Escherichia coli O26:H11 str. 11368]" 90.36 75 100.00 100.00 3.28e-45 DBJ BAI31437 "conserved predicted protein [Escherichia coli O103:H2 str. 12009]" 90.36 75 100.00 100.00 3.28e-45 EMBL CAP76689 "UPF0352 protein yejL [Escherichia coli LF82]" 90.36 75 98.67 100.00 6.51e-45 EMBL CAQ32593 "conserved protein [Escherichia coli BL21(DE3)]" 90.36 75 100.00 100.00 3.28e-45 EMBL CAQ99114 "conserved hypothetical protein [Escherichia coli IAI1]" 90.36 75 100.00 100.00 3.28e-45 EMBL CAR03618 "conserved hypothetical protein [Escherichia coli S88]" 90.36 75 98.67 100.00 6.51e-45 EMBL CAR08819 "conserved hypothetical protein [Escherichia coli ED1a]" 90.36 75 100.00 100.00 3.28e-45 GB AAA16383 "yejL [Escherichia coli]" 90.36 75 100.00 100.00 3.28e-45 GB AAC75248 "UPF0352 family protein [Escherichia coli str. K-12 substr. MG1655]" 90.36 75 100.00 100.00 3.28e-45 GB AAG57325 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 90.36 75 100.00 100.00 3.28e-45 GB AAN43793 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 90.36 75 97.33 98.67 2.23e-43 GB AAN81179 "Hypothetical protein yejL [Escherichia coli CFT073]" 90.36 75 100.00 100.00 3.28e-45 REF NP_311106 "hypothetical protein ECs3079 [Escherichia coli O157:H7 str. Sakai]" 90.36 75 100.00 100.00 3.28e-45 REF NP_416692 "UPF0352 family protein [Escherichia coli str. K-12 substr. MG1655]" 90.36 75 100.00 100.00 3.28e-45 REF NP_708086 "hypothetical protein SF2274 [Shigella flexneri 2a str. 301]" 90.36 75 97.33 98.67 2.23e-43 REF WP_001135663 "hypothetical protein [Escherichia coli]" 90.36 75 97.33 100.00 3.05e-44 REF WP_001135664 "MULTISPECIES: hypothetical protein [Enterobacteriaceae]" 90.36 75 98.67 100.00 6.51e-45 SP A7ZP12 "RecName: Full=UPF0352 protein YejL" 90.36 75 98.67 98.67 4.42e-44 SP A8A251 "RecName: Full=UPF0352 protein YejL" 90.36 75 100.00 100.00 3.28e-45 SP B1IY82 "RecName: Full=UPF0352 protein YejL" 90.36 75 100.00 100.00 3.28e-45 SP B1LKT7 "RecName: Full=UPF0352 protein YejL" 90.36 75 98.67 100.00 6.51e-45 SP B1X885 "RecName: Full=UPF0352 protein YejL" 90.36 75 100.00 100.00 3.28e-45 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 $YejL 'E. coli' 562 Eubacteria . Escherichia coli K12 yejL 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 $YejL 'recombinant technology' . Escherichia coli . pET21 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 _Isotopic_labeling $YejL 1.5 mM '[U-100% 13C; U-100% 15N]' D2O 5 % 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'ammonium acetate' 20 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YejL 1.5 mM '[U-100% 13C; U-100% 15N]' D2O 100 % 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'ammonium acetate' 20 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '5% biosynthetically directed 13C labeling.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YejL 1.5 mM '[5% 13C; U-100% 15N]' D2O 5 % 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'ammonium acetate' 20 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version 97 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_4d_1H-13C-13C-1H_HMQC_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '4d 1H-13C-13C-1H HMQC NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_edited-filtered_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C edited-filtered NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 130 2 mM pH 5.5 .1 pH pressure 1 . atm temperature 293 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'YejL, subunit A' _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 2 2 PRO HA H 4.38 0.02 1 2 2 2 PRO HB2 H 2.42 0.02 2 3 2 2 PRO HB3 H 2.00 0.02 2 4 2 2 PRO HD2 H 3.35 0.02 2 5 2 2 PRO HD3 H 3.39 0.02 2 6 2 2 PRO C C 172.2 0.2 1 7 2 2 PRO CA C 62.2 0.2 1 8 2 2 PRO CB C 32.4 0.2 1 9 2 2 PRO CD C 49.3 0.2 1 10 3 3 GLN H H 8.79 0.02 1 11 3 3 GLN HA H 4.37 0.02 1 12 3 3 GLN HB2 H 1.95 0.02 2 13 3 3 GLN HB3 H 2.05 0.02 2 14 3 3 GLN HE21 H 6.86 0.02 2 15 3 3 GLN HE22 H 7.54 0.02 2 16 3 3 GLN HG2 H 2.30 0.02 2 17 3 3 GLN HG3 H 2.35 0.02 2 18 3 3 GLN C C 175.5 0.2 1 19 3 3 GLN CA C 56.0 0.2 1 20 3 3 GLN CB C 29.5 0.2 1 21 3 3 GLN CD C 180.3 0.2 1 22 3 3 GLN CG C 33.6 0.2 1 23 3 3 GLN N N 120.4 0.2 1 24 3 3 GLN NE2 N 112.5 0.2 1 25 4 4 ILE H H 8.39 0.02 1 26 4 4 ILE HA H 4.17 0.02 1 27 4 4 ILE HB H 1.82 0.02 1 28 4 4 ILE HD1 H 0.81 0.02 1 29 4 4 ILE HG12 H 1.15 0.02 2 30 4 4 ILE HG13 H 1.44 0.02 2 31 4 4 ILE HG2 H 0.85 0.02 1 32 4 4 ILE C C 176.0 0.2 1 33 4 4 ILE CA C 60.9 0.2 1 34 4 4 ILE CB C 38.9 0.2 1 35 4 4 ILE CD1 C 12.9 0.2 1 36 4 4 ILE CG1 C 27.3 0.2 1 37 4 4 ILE CG2 C 17.3 0.2 1 38 4 4 ILE N N 123.2 0.2 1 39 5 5 SER H H 8.44 0.02 1 40 5 5 SER HA H 4.39 0.02 1 41 5 5 SER HB2 H 3.76 0.02 2 42 5 5 SER HB3 H 3.79 0.02 2 43 5 5 SER C C 174.1 0.2 1 44 5 5 SER CA C 58.1 0.2 1 45 5 5 SER CB C 63.8 0.2 1 46 5 5 SER N N 120.5 0.2 1 47 6 6 ARG H H 8.24 0.02 1 48 6 6 ARG HA H 4.10 0.02 1 49 6 6 ARG HB2 H 1.44 0.02 2 50 6 6 ARG HB3 H 1.52 0.02 2 51 6 6 ARG HD2 H 3.02 0.02 2 52 6 6 ARG HD3 H 3.06 0.02 2 53 6 6 ARG HE H 7.08 0.02 1 54 6 6 ARG HG2 H 1.24 0.02 2 55 6 6 ARG HG3 H 1.27 0.02 2 56 6 6 ARG C C 175.3 0.2 1 57 6 6 ARG CA C 56.3 0.2 1 58 6 6 ARG CB C 30.7 0.2 1 59 6 6 ARG CD C 43.2 0.2 1 60 6 6 ARG CG C 26.7 0.2 1 61 6 6 ARG CZ C 159.5 0.2 1 62 6 6 ARG N N 122.8 0.2 1 63 6 6 ARG NE N 84.6 0.2 1 64 7 7 TYR H H 7.89 0.02 1 65 7 7 TYR HA H 4.78 0.02 1 66 7 7 TYR HB2 H 2.53 0.02 2 67 7 7 TYR HB3 H 2.93 0.02 2 68 7 7 TYR HD1 H 7.03 0.02 3 69 7 7 TYR HE1 H 6.71 0.02 3 70 7 7 TYR C C 175.4 0.2 1 71 7 7 TYR CA C 56.7 0.2 1 72 7 7 TYR CB C 40.0 0.2 1 73 7 7 TYR CD1 C 133.5 0.2 1 74 7 7 TYR CE1 C 118.2 0.2 1 75 7 7 TYR N N 119.5 0.2 1 76 8 8 SER H H 8.98 0.02 1 77 8 8 SER HA H 4.46 0.02 1 78 8 8 SER HB2 H 4.01 0.02 2 79 8 8 SER HB3 H 4.32 0.02 2 80 8 8 SER C C 174.7 0.2 1 81 8 8 SER CA C 57.0 0.2 1 82 8 8 SER CB C 65.0 0.2 1 83 8 8 SER N N 119.6 0.2 1 84 9 9 ASP H H 8.88 0.02 1 85 9 9 ASP HA H 4.32 0.02 1 86 9 9 ASP HB2 H 2.57 0.02 2 87 9 9 ASP HB3 H 2.69 0.02 2 88 9 9 ASP C C 178.3 0.2 1 89 9 9 ASP CA C 57.4 0.2 1 90 9 9 ASP CB C 40.0 0.2 1 91 9 9 ASP N N 122.2 0.2 1 92 10 10 GLU H H 8.65 0.02 1 93 10 10 GLU HA H 4.02 0.02 1 94 10 10 GLU HB2 H 1.92 0.02 2 95 10 10 GLU HB3 H 2.06 0.02 2 96 10 10 GLU HG2 H 2.23 0.02 2 97 10 10 GLU HG3 H 2.32 0.02 2 98 10 10 GLU C C 178.5 0.2 1 99 10 10 GLU CA C 59.8 0.2 1 100 10 10 GLU CB C 29.1 0.2 1 101 10 10 GLU CG C 36.4 0.2 1 102 10 10 GLU N N 118.7 0.2 1 103 11 11 GLN H H 7.84 0.02 1 104 11 11 GLN HA H 4.03 0.02 1 105 11 11 GLN HB2 H 2.03 0.02 2 106 11 11 GLN HB3 H 2.35 0.02 2 107 11 11 GLN HE21 H 7.04 0.02 2 108 11 11 GLN HE22 H 7.70 0.02 2 109 11 11 GLN HG2 H 2.34 0.02 2 110 11 11 GLN HG3 H 2.45 0.02 2 111 11 11 GLN C C 178.9 0.2 1 112 11 11 GLN CA C 59.0 0.2 1 113 11 11 GLN CB C 29.1 0.2 1 114 11 11 GLN CD C 179.4 0.2 1 115 11 11 GLN CG C 34.7 0.2 1 116 11 11 GLN N N 119.9 0.2 1 117 11 11 GLN NE2 N 111.6 0.2 1 118 12 12 VAL H H 7.73 0.02 1 119 12 12 VAL HA H 3.30 0.02 1 120 12 12 VAL HB H 2.12 0.02 1 121 12 12 VAL HG1 H 0.80 0.02 1 122 12 12 VAL HG2 H 0.90 0.02 1 123 12 12 VAL C C 177.2 0.2 1 124 12 12 VAL CA C 66.7 0.2 1 125 12 12 VAL CB C 32.2 0.2 1 126 12 12 VAL CG1 C 20.8 0.2 1 127 12 12 VAL CG2 C 22.7 0.2 1 128 12 12 VAL N N 119.8 0.2 1 129 13 13 GLU H H 8.43 0.02 1 130 13 13 GLU HA H 3.88 0.02 1 131 13 13 GLU HB2 H 1.96 0.02 2 132 13 13 GLU HB3 H 2.03 0.02 2 133 13 13 GLU HG2 H 2.31 0.02 2 134 13 13 GLU HG3 H 2.38 0.02 2 135 13 13 GLU C C 178.1 0.2 1 136 13 13 GLU CA C 59.0 0.2 1 137 13 13 GLU CB C 29.0 0.2 1 138 13 13 GLU CG C 35.5 0.2 1 139 13 13 GLU N N 117.7 0.2 1 140 14 14 GLN H H 8.11 0.02 1 141 14 14 GLN HA H 4.03 0.02 1 142 14 14 GLN HB2 H 2.01 0.02 2 143 14 14 GLN HB3 H 2.11 0.02 2 144 14 14 GLN HE21 H 6.84 0.02 2 145 14 14 GLN HE22 H 7.68 0.02 2 146 14 14 GLN HG2 H 2.27 0.02 2 147 14 14 GLN HG3 H 2.53 0.02 2 148 14 14 GLN C C 178.2 0.2 1 149 14 14 GLN CA C 58.8 0.2 1 150 14 14 GLN CB C 28.4 0.2 1 151 14 14 GLN CD C 180.0 0.2 1 152 14 14 GLN CG C 33.9 0.2 1 153 14 14 GLN N N 118.6 0.2 1 154 14 14 GLN NE2 N 112.1 0.2 1 155 15 15 LEU H H 7.23 0.02 1 156 15 15 LEU HA H 3.69 0.02 1 157 15 15 LEU HB2 H 1.47 0.02 2 158 15 15 LEU HB3 H 1.56 0.02 2 159 15 15 LEU HD1 H 0.51 0.02 1 160 15 15 LEU HD2 H 0.51 0.02 1 161 15 15 LEU HG H 1.42 0.02 1 162 15 15 LEU C C 177.7 0.2 1 163 15 15 LEU CA C 57.8 0.2 1 164 15 15 LEU CB C 41.9 0.2 1 165 15 15 LEU CD1 C 24.1 0.2 1 166 15 15 LEU CD2 C 24.8 0.2 1 167 15 15 LEU CG C 27.0 0.2 1 168 15 15 LEU N N 119.7 0.2 1 169 16 16 LEU H H 8.23 0.02 1 170 16 16 LEU HA H 3.80 0.02 1 171 16 16 LEU HB2 H 1.57 0.02 2 172 16 16 LEU HB3 H 1.73 0.02 2 173 16 16 LEU HD1 H 0.81 0.02 1 174 16 16 LEU HD2 H 0.81 0.02 1 175 16 16 LEU HG H 1.58 0.02 1 176 16 16 LEU C C 179.3 0.2 1 177 16 16 LEU CA C 58.6 0.2 1 178 16 16 LEU CB C 42.2 0.2 1 179 16 16 LEU CD1 C 24.9 0.2 1 180 16 16 LEU CD2 C 25.4 0.2 1 181 16 16 LEU CG C 27.0 0.2 1 182 16 16 LEU N N 118.8 0.2 1 183 17 17 ALA H H 8.10 0.02 1 184 17 17 ALA HA H 3.96 0.02 1 185 17 17 ALA HB H 1.45 0.02 1 186 17 17 ALA C C 180.8 0.2 1 187 17 17 ALA CA C 55.2 0.2 1 188 17 17 ALA CB C 18.0 0.2 1 189 17 17 ALA N N 118.5 0.2 1 190 18 18 GLU H H 7.74 0.02 1 191 18 18 GLU HA H 4.04 0.02 1 192 18 18 GLU HB2 H 2.05 0.02 2 193 18 18 GLU HB3 H 2.10 0.02 2 194 18 18 GLU HG2 H 2.29 0.02 2 195 18 18 GLU HG3 H 2.61 0.02 2 196 18 18 GLU C C 179.8 0.2 1 197 18 18 GLU CA C 59.8 0.2 1 198 18 18 GLU CB C 30.2 0.2 1 199 18 18 GLU CG C 37.0 0.2 1 200 18 18 GLU N N 118.1 0.2 1 201 19 19 LEU H H 8.23 0.02 1 202 19 19 LEU HA H 4.03 0.02 1 203 19 19 LEU HB2 H 1.18 0.02 2 204 19 19 LEU HB3 H 2.17 0.02 2 205 19 19 LEU HD1 H 0.73 0.02 1 206 19 19 LEU HD2 H 0.83 0.02 1 207 19 19 LEU HG H 1.87 0.02 1 208 19 19 LEU C C 179.1 0.2 1 209 19 19 LEU CA C 58.4 0.2 1 210 19 19 LEU CB C 42.4 0.2 1 211 19 19 LEU CD1 C 27.1 0.2 1 212 19 19 LEU CD2 C 24.9 0.2 1 213 19 19 LEU CG C 27.2 0.2 1 214 19 19 LEU N N 120.7 0.2 1 215 20 20 LEU H H 8.68 0.02 1 216 20 20 LEU HA H 3.90 0.02 1 217 20 20 LEU HB2 H 1.56 0.02 2 218 20 20 LEU HB3 H 1.75 0.02 2 219 20 20 LEU HD1 H 0.82 0.02 1 220 20 20 LEU HD2 H 0.83 0.02 1 221 20 20 LEU HG H 1.68 0.02 1 222 20 20 LEU C C 179.7 0.2 1 223 20 20 LEU CA C 58.1 0.2 1 224 20 20 LEU CB C 41.5 0.2 1 225 20 20 LEU CD1 C 24.9 0.2 1 226 20 20 LEU CD2 C 23.9 0.2 1 227 20 20 LEU CG C 27.1 0.2 1 228 20 20 LEU N N 119.1 0.2 1 229 21 21 ASN H H 8.06 0.02 1 230 21 21 ASN HA H 4.49 0.02 1 231 21 21 ASN HB2 H 2.82 0.02 2 232 21 21 ASN HB3 H 2.95 0.02 2 233 21 21 ASN HD21 H 6.91 0.02 2 234 21 21 ASN HD22 H 7.76 0.02 2 235 21 21 ASN C C 177.4 0.2 1 236 21 21 ASN CA C 56.4 0.2 1 237 21 21 ASN CB C 38.9 0.2 1 238 21 21 ASN CG C 175.9 0.2 1 239 21 21 ASN N N 116.8 0.2 1 240 21 21 ASN ND2 N 112.4 0.2 1 241 22 22 VAL H H 7.48 0.02 1 242 22 22 VAL HA H 3.63 0.02 1 243 22 22 VAL HB H 2.46 0.02 1 244 22 22 VAL HG1 H 0.91 0.02 1 245 22 22 VAL HG2 H 1.17 0.02 1 246 22 22 VAL C C 178.1 0.2 1 247 22 22 VAL CA C 66.9 0.2 1 248 22 22 VAL CB C 31.7 0.2 1 249 22 22 VAL CG1 C 22.7 0.2 1 250 22 22 VAL CG2 C 22.8 0.2 1 251 22 22 VAL N N 119.8 0.2 1 252 23 23 LEU H H 7.14 0.02 1 253 23 23 LEU HA H 3.84 0.02 1 254 23 23 LEU HB2 H 1.53 0.02 2 255 23 23 LEU HB3 H 2.07 0.02 2 256 23 23 LEU HD1 H 0.88 0.02 1 257 23 23 LEU HD2 H 0.79 0.02 1 258 23 23 LEU HG H 1.84 0.02 1 259 23 23 LEU C C 179.5 0.2 1 260 23 23 LEU CA C 58.5 0.2 1 261 23 23 LEU CB C 40.6 0.2 1 262 23 23 LEU CD1 C 25.7 0.2 1 263 23 23 LEU CD2 C 22.0 0.2 1 264 23 23 LEU CG C 26.7 0.2 1 265 23 23 LEU N N 116.9 0.2 1 266 24 24 GLU H H 8.30 0.02 1 267 24 24 GLU HA H 4.10 0.02 1 268 24 24 GLU HB2 H 2.05 0.02 2 269 24 24 GLU HB3 H 2.13 0.02 2 270 24 24 GLU HG2 H 2.21 0.02 2 271 24 24 GLU HG3 H 2.37 0.02 2 272 24 24 GLU C C 181.0 0.2 1 273 24 24 GLU CA C 59.0 0.2 1 274 24 24 GLU CB C 29.5 0.2 1 275 24 24 GLU CG C 35.9 0.2 1 276 24 24 GLU N N 118.4 0.2 1 277 25 25 LYS H H 8.62 0.02 1 278 25 25 LYS HA H 3.99 0.02 1 279 25 25 LYS HB2 H 1.76 0.02 2 280 25 25 LYS HB3 H 1.95 0.02 2 281 25 25 LYS HD2 H 1.56 0.02 2 282 25 25 LYS HD3 H 1.61 0.02 2 283 25 25 LYS HE2 H 2.84 0.02 2 284 25 25 LYS HE3 H 2.86 0.02 2 285 25 25 LYS HG2 H 1.27 0.02 2 286 25 25 LYS HG3 H 1.33 0.02 2 287 25 25 LYS C C 178.3 0.2 1 288 25 25 LYS CA C 59.1 0.2 1 289 25 25 LYS CB C 31.8 0.2 1 290 25 25 LYS CD C 29.2 0.2 1 291 25 25 LYS CE C 41.8 0.2 1 292 25 25 LYS CG C 24.7 0.2 1 293 25 25 LYS N N 122.3 0.2 1 294 26 26 HIS H H 7.24 0.02 1 295 26 26 HIS HA H 4.45 0.02 1 296 26 26 HIS HB2 H 2.82 0.02 2 297 26 26 HIS HB3 H 3.43 0.02 2 298 26 26 HIS HD2 H 7.58 0.02 1 299 26 26 HIS C C 173.2 0.2 1 300 26 26 HIS CA C 56.1 0.2 1 301 26 26 HIS CB C 29.1 0.2 1 302 26 26 HIS CD2 C 121.2 0.2 1 303 26 26 HIS N N 113.5 0.2 1 304 27 27 LYS H H 8.18 0.02 1 305 27 27 LYS HA H 3.91 0.02 1 306 27 27 LYS HB2 H 1.78 0.02 2 307 27 27 LYS HB3 H 1.92 0.02 2 308 27 27 LYS HD2 H 1.63 0.02 2 309 27 27 LYS HD3 H 1.68 0.02 2 310 27 27 LYS HE2 H 2.97 0.02 2 311 27 27 LYS HE3 H 3.00 0.02 2 312 27 27 LYS HG2 H 1.39 0.02 2 313 27 27 LYS HG3 H 1.43 0.02 2 314 27 27 LYS C C 176.6 0.2 1 315 27 27 LYS CA C 56.2 0.2 1 316 27 27 LYS CB C 29.4 0.2 1 317 27 27 LYS CD C 29.1 0.2 1 318 27 27 LYS CE C 42.3 0.2 1 319 27 27 LYS CG C 24.8 0.2 1 320 27 27 LYS N N 120.7 0.2 1 321 28 28 ALA H H 7.73 0.02 1 322 28 28 ALA HA H 4.42 0.02 1 323 28 28 ALA HB H 1.12 0.02 1 324 28 28 ALA C C 176.1 0.2 1 325 28 28 ALA CA C 50.9 0.2 1 326 28 28 ALA CB C 19.1 0.2 1 327 28 28 ALA N N 121.6 0.2 1 328 29 29 PRO HA H 4.71 0.02 1 329 29 29 PRO HB2 H 2.18 0.02 2 330 29 29 PRO HB3 H 2.54 0.02 2 331 29 29 PRO HD2 H 3.44 0.02 2 332 29 29 PRO HD3 H 4.31 0.02 2 333 29 29 PRO HG2 H 2.14 0.02 2 334 29 29 PRO HG3 H 2.26 0.02 2 335 29 29 PRO C C 177.4 0.2 1 336 29 29 PRO CA C 61.8 0.2 1 337 29 29 PRO CB C 32.8 0.2 1 338 29 29 PRO CD C 51.3 0.2 1 339 29 29 PRO CG C 28.2 0.2 1 340 30 30 THR H H 8.79 0.02 1 341 30 30 THR HA H 3.76 0.02 1 342 30 30 THR HB H 4.04 0.02 1 343 30 30 THR HG2 H 1.10 0.02 1 344 30 30 THR C C 175.1 0.2 1 345 30 30 THR CA C 67.2 0.2 1 346 30 30 THR CB C 68.4 0.2 1 347 30 30 THR CG2 C 22.6 0.2 1 348 30 30 THR N N 119.1 0.2 1 349 31 31 ASP H H 8.80 0.02 1 350 31 31 ASP HA H 4.20 0.02 1 351 31 31 ASP HB2 H 2.76 0.02 2 352 31 31 ASP HB3 H 2.86 0.02 2 353 31 31 ASP C C 178.8 0.2 1 354 31 31 ASP CA C 57.0 0.2 1 355 31 31 ASP CB C 38.8 0.2 1 356 31 31 ASP N N 118.1 0.2 1 357 32 32 LEU H H 7.33 0.02 1 358 32 32 LEU HA H 3.86 0.02 1 359 32 32 LEU HB2 H 0.55 0.02 2 360 32 32 LEU HB3 H 1.53 0.02 2 361 32 32 LEU HD1 H 0.39 0.02 1 362 32 32 LEU HD2 H 0.52 0.02 1 363 32 32 LEU HG H 1.07 0.02 1 364 32 32 LEU C C 177.7 0.2 1 365 32 32 LEU CA C 57.3 0.2 1 366 32 32 LEU CB C 40.2 0.2 1 367 32 32 LEU CD1 C 23.0 0.2 1 368 32 32 LEU CD2 C 25.9 0.2 1 369 32 32 LEU CG C 26.9 0.2 1 370 32 32 LEU N N 124.5 0.2 1 371 33 33 SER H H 8.35 0.02 1 372 33 33 SER HA H 3.72 0.02 1 373 33 33 SER HB2 H 3.46 0.02 2 374 33 33 SER HB3 H 4.02 0.02 2 375 33 33 SER C C 175.7 0.2 1 376 33 33 SER CA C 62.9 0.2 1 377 33 33 SER CB C 62.5 0.2 1 378 33 33 SER N N 115.8 0.2 1 379 34 34 LEU H H 8.54 0.02 1 380 34 34 LEU HA H 4.04 0.02 1 381 34 34 LEU HB2 H 1.58 0.02 2 382 34 34 LEU HB3 H 1.97 0.02 2 383 34 34 LEU HD1 H 0.76 0.02 1 384 34 34 LEU HD2 H 0.77 0.02 1 385 34 34 LEU HG H 1.78 0.02 1 386 34 34 LEU C C 179.5 0.2 1 387 34 34 LEU CA C 58.6 0.2 1 388 34 34 LEU CB C 41.7 0.2 1 389 34 34 LEU CD1 C 25.8 0.2 1 390 34 34 LEU CD2 C 24.0 0.2 1 391 34 34 LEU CG C 27.3 0.2 1 392 34 34 LEU N N 119.3 0.2 1 393 35 35 MET H H 7.70 0.02 1 394 35 35 MET HA H 4.08 0.02 1 395 35 35 MET HB2 H 2.23 0.02 2 396 35 35 MET HB3 H 2.25 0.02 2 397 35 35 MET HE H 2.09 0.02 1 398 35 35 MET HG2 H 2.36 0.02 2 399 35 35 MET HG3 H 2.62 0.02 2 400 35 35 MET C C 178.8 0.2 1 401 35 35 MET CA C 59.1 0.2 1 402 35 35 MET CB C 33.1 0.2 1 403 35 35 MET CE C 17.3 0.2 1 404 35 35 MET CG C 31.1 0.2 1 405 35 35 MET N N 120.7 0.2 1 406 36 36 VAL H H 8.53 0.02 1 407 36 36 VAL HA H 3.59 0.02 1 408 36 36 VAL HB H 2.02 0.02 1 409 36 36 VAL HG1 H 0.83 0.02 1 410 36 36 VAL HG2 H 1.02 0.02 1 411 36 36 VAL C C 177.9 0.2 1 412 36 36 VAL CA C 66.5 0.2 1 413 36 36 VAL CB C 31.6 0.2 1 414 36 36 VAL CG1 C 22.3 0.2 1 415 36 36 VAL CG2 C 23.6 0.2 1 416 36 36 VAL N N 118.9 0.2 1 417 37 37 LEU H H 8.82 0.02 1 418 37 37 LEU HA H 4.07 0.02 1 419 37 37 LEU HB2 H 1.29 0.02 2 420 37 37 LEU HB3 H 2.00 0.02 2 421 37 37 LEU HD1 H 0.73 0.02 1 422 37 37 LEU HD2 H 0.91 0.02 1 423 37 37 LEU HG H 1.96 0.02 1 424 37 37 LEU C C 179.4 0.2 1 425 37 37 LEU CA C 58.3 0.2 1 426 37 37 LEU CB C 41.2 0.2 1 427 37 37 LEU CD1 C 26.4 0.2 1 428 37 37 LEU CD2 C 23.3 0.2 1 429 37 37 LEU CG C 27.6 0.2 1 430 37 37 LEU N N 120.3 0.2 1 431 38 38 GLY H H 8.28 0.02 1 432 38 38 GLY HA2 H 3.46 0.02 2 433 38 38 GLY HA3 H 3.57 0.02 2 434 38 38 GLY C C 175.5 0.2 1 435 38 38 GLY CA C 48.4 0.2 1 436 38 38 GLY N N 106.2 0.2 1 437 39 39 ASN H H 7.82 0.02 1 438 39 39 ASN HA H 4.28 0.02 1 439 39 39 ASN HB2 H 2.67 0.02 2 440 39 39 ASN HB3 H 2.88 0.02 2 441 39 39 ASN HD21 H 6.88 0.02 2 442 39 39 ASN HD22 H 6.99 0.02 2 443 39 39 ASN C C 177.6 0.2 1 444 39 39 ASN CA C 56.0 0.2 1 445 39 39 ASN CB C 38.4 0.2 1 446 39 39 ASN CG C 175.4 0.2 1 447 39 39 ASN N N 120.9 0.2 1 448 39 39 ASN ND2 N 109.0 0.2 1 449 40 40 MET H H 8.54 0.02 1 450 40 40 MET HA H 3.87 0.02 1 451 40 40 MET HB2 H 2.08 0.02 2 452 40 40 MET HB3 H 2.25 0.02 2 453 40 40 MET HE H 1.86 0.02 1 454 40 40 MET HG2 H 2.27 0.02 2 455 40 40 MET HG3 H 2.62 0.02 2 456 40 40 MET C C 177.9 0.2 1 457 40 40 MET CA C 59.5 0.2 1 458 40 40 MET CB C 33.4 0.2 1 459 40 40 MET CE C 17.8 0.2 1 460 40 40 MET CG C 32.9 0.2 1 461 40 40 MET N N 119.9 0.2 1 462 41 41 VAL H H 8.12 0.02 1 463 41 41 VAL HA H 3.21 0.02 1 464 41 41 VAL HB H 1.87 0.02 1 465 41 41 VAL HG1 H 0.12 0.02 1 466 41 41 VAL HG2 H 0.89 0.02 1 467 41 41 VAL C C 177.1 0.2 1 468 41 41 VAL CA C 67.4 0.2 1 469 41 41 VAL CB C 31.3 0.2 1 470 41 41 VAL CG1 C 21.6 0.2 1 471 41 41 VAL CG2 C 23.9 0.2 1 472 41 41 VAL N N 119.8 0.2 1 473 42 42 THR H H 8.09 0.02 1 474 42 42 THR HA H 3.29 0.02 1 475 42 42 THR HB H 3.99 0.02 1 476 42 42 THR HG2 H 1.09 0.02 1 477 42 42 THR C C 175.4 0.2 1 478 42 42 THR CA C 67.9 0.2 1 479 42 42 THR CB C 68.6 0.2 1 480 42 42 THR CG2 C 22.0 0.2 1 481 42 42 THR N N 115.9 0.2 1 482 43 43 ASN H H 8.09 0.02 1 483 43 43 ASN HA H 4.29 0.02 1 484 43 43 ASN HB2 H 2.71 0.02 2 485 43 43 ASN HB3 H 2.84 0.02 2 486 43 43 ASN HD21 H 6.90 0.02 2 487 43 43 ASN HD22 H 7.48 0.02 2 488 43 43 ASN C C 178.3 0.2 1 489 43 43 ASN CA C 56.6 0.2 1 490 43 43 ASN CB C 38.4 0.2 1 491 43 43 ASN CG C 175.8 0.2 1 492 43 43 ASN N N 118 0.2 1 493 43 43 ASN ND2 N 111.3 0.2 1 494 44 44 LEU H H 8.31 0.02 1 495 44 44 LEU HA H 3.97 0.02 1 496 44 44 LEU HB2 H 1.32 0.02 2 497 44 44 LEU HB3 H 1.79 0.02 2 498 44 44 LEU HD1 H 0.74 0.02 1 499 44 44 LEU HD2 H 0.80 0.02 1 500 44 44 LEU HG H 1.64 0.02 1 501 44 44 LEU C C 179.5 0.2 1 502 44 44 LEU CA C 58.7 0.2 1 503 44 44 LEU CB C 42.6 0.2 1 504 44 44 LEU CD1 C 25.9 0.2 1 505 44 44 LEU CD2 C 24.2 0.2 1 506 44 44 LEU CG C 27.4 0.2 1 507 44 44 LEU N N 122.2 0.2 1 508 45 45 ILE H H 8.11 0.02 1 509 45 45 ILE HA H 3.50 0.02 1 510 45 45 ILE HB H 1.65 0.02 1 511 45 45 ILE HD1 H 0.54 0.02 1 512 45 45 ILE HG12 H 0.62 0.02 2 513 45 45 ILE HG13 H 1.88 0.02 2 514 45 45 ILE HG2 H 0.77 0.02 1 515 45 45 ILE C C 176.7 0.2 1 516 45 45 ILE CA C 66.1 0.2 1 517 45 45 ILE CB C 37.7 0.2 1 518 45 45 ILE CD1 C 13.7 0.2 1 519 45 45 ILE CG1 C 29.6 0.2 1 520 45 45 ILE CG2 C 17.9 0.2 1 521 45 45 ILE N N 119.7 0.2 1 522 46 46 ASN H H 8.31 0.02 1 523 46 46 ASN HA H 4.54 0.02 1 524 46 46 ASN HB2 H 2.74 0.02 2 525 46 46 ASN HB3 H 2.83 0.02 2 526 46 46 ASN HD21 H 6.62 0.02 2 527 46 46 ASN HD22 H 7.22 0.02 2 528 46 46 ASN C C 176.9 0.2 1 529 46 46 ASN CA C 54.7 0.2 1 530 46 46 ASN CB C 38.2 0.2 1 531 46 46 ASN CG C 175.1 0.2 1 532 46 46 ASN N N 113.8 0.2 1 533 46 46 ASN ND2 N 108.1 0.2 1 534 47 47 THR H H 7.8 0.02 1 535 47 47 THR HA H 4.43 0.02 1 536 47 47 THR HB H 4.13 0.02 1 537 47 47 THR HG2 H 1.18 0.02 1 538 47 47 THR C C 176.9 0.2 1 539 47 47 THR CA C 63.5 0.2 1 540 47 47 THR CB C 70.6 0.2 1 541 47 47 THR CG2 C 21.2 0.2 1 542 47 47 THR N N 107.5 0.2 1 543 48 48 SER H H 8.03 0.02 1 544 48 48 SER HA H 4.74 0.02 1 545 48 48 SER HB2 H 3.89 0.02 2 546 48 48 SER HB3 H 3.98 0.02 2 547 48 48 SER C C 173.1 0.2 1 548 48 48 SER CA C 59.6 0.2 1 549 48 48 SER CB C 65.1 0.2 1 550 48 48 SER N N 115.4 0.2 1 551 49 49 ILE H H 7.37 0.02 1 552 49 49 ILE HA H 4.39 0.02 1 553 49 49 ILE HB H 2.65 0.02 1 554 49 49 ILE HD1 H 0.78 0.02 1 555 49 49 ILE HG12 H 1.21 0.02 2 556 49 49 ILE HG13 H 1.58 0.02 2 557 49 49 ILE HG2 H 1.00 0.02 1 558 49 49 ILE C C 174.9 0.2 1 559 49 49 ILE CA C 57.2 0.2 1 560 49 49 ILE CB C 35.8 0.2 1 561 49 49 ILE CD1 C 10.0 0.2 1 562 49 49 ILE CG1 C 27.7 0.2 1 563 49 49 ILE CG2 C 17.4 0.2 1 564 49 49 ILE N N 122.3 0.2 1 565 50 50 ALA H H 8.70 0.02 1 566 50 50 ALA HA H 4.42 0.02 1 567 50 50 ALA HB H 1.41 0.02 1 568 50 50 ALA C C 176.7 0.2 1 569 50 50 ALA CA C 51.3 0.2 1 570 50 50 ALA CB C 17.1 0.2 1 571 50 50 ALA N N 132.2 0.2 1 572 51 51 PRO HA H 3.76 0.02 1 573 51 51 PRO HB2 H 1.99 0.02 2 574 51 51 PRO HB3 H 2.31 0.02 2 575 51 51 PRO HD2 H 3.78 0.02 2 576 51 51 PRO HD3 H 3.88 0.02 2 577 51 51 PRO HG2 H 2.00 0.02 2 578 51 51 PRO HG3 H 2.20 0.02 2 579 51 51 PRO C C 178.2 0.2 1 580 51 51 PRO CA C 66.8 0.2 1 581 51 51 PRO CB C 32.3 0.2 1 582 51 51 PRO CD C 50.1 0.2 1 583 51 51 PRO CG C 27.2 0.2 1 584 52 52 ALA H H 8.59 0.02 1 585 52 52 ALA HA H 4.23 0.02 1 586 52 52 ALA HB H 1.44 0.02 1 587 52 52 ALA C C 178.3 0.2 1 588 52 52 ALA CA C 54.2 0.2 1 589 52 52 ALA CB C 18.7 0.2 1 590 52 52 ALA N N 116.2 0.2 1 591 53 53 GLN H H 8.05 0.02 1 592 53 53 GLN HA H 4.57 0.02 1 593 53 53 GLN HB2 H 1.90 0.02 2 594 53 53 GLN HB3 H 2.35 0.02 2 595 53 53 GLN HE21 H 6.83 0.02 2 596 53 53 GLN HE22 H 7.49 0.02 2 597 53 53 GLN HG2 H 2.31 0.02 2 598 53 53 GLN HG3 H 2.37 0.02 2 599 53 53 GLN C C 176.0 0.2 1 600 53 53 GLN CA C 55.5 0.2 1 601 53 53 GLN CB C 30.8 0.2 1 602 53 53 GLN CD C 180.0 0.2 1 603 53 53 GLN CG C 34.4 0.2 1 604 53 53 GLN N N 114.7 0.2 1 605 53 53 GLN NE2 N 112.4 0.2 1 606 54 54 ARG H H 7.20 0.02 1 607 54 54 ARG HA H 3.52 0.02 1 608 54 54 ARG HB2 H 1.58 0.02 2 609 54 54 ARG HB3 H 1.65 0.02 2 610 54 54 ARG HD2 H 3.27 0.02 2 611 54 54 ARG HD3 H 3.39 0.02 2 612 54 54 ARG HE H 6.79 0.02 1 613 54 54 ARG HG2 H 1.41 0.02 2 614 54 54 ARG HG3 H 2.07 0.02 2 615 54 54 ARG C C 177.3 0.2 1 616 54 54 ARG CA C 61.6 0.2 1 617 54 54 ARG CB C 30.8 0.2 1 618 54 54 ARG CD C 44.3 0.2 1 619 54 54 ARG CG C 28.3 0.2 1 620 54 54 ARG CZ C 158.9 0.2 1 621 54 54 ARG N N 119.3 0.2 1 622 54 54 ARG NE N 86.7 0.2 1 623 55 55 GLN H H 8.94 0.02 1 624 55 55 GLN HA H 3.85 0.02 1 625 55 55 GLN HB2 H 2.00 0.02 2 626 55 55 GLN HB3 H 2.05 0.02 2 627 55 55 GLN HE21 H 7.07 0.02 2 628 55 55 GLN HE22 H 7.46 0.02 2 629 55 55 GLN HG2 H 2.30 0.02 2 630 55 55 GLN HG3 H 2.38 0.02 2 631 55 55 GLN C C 178.2 0.2 1 632 55 55 GLN CA C 59.2 0.2 1 633 55 55 GLN CB C 27.9 0.2 1 634 55 55 GLN CD C 179.9 0.2 1 635 55 55 GLN CG C 33.7 0.2 1 636 55 55 GLN N N 117.9 0.2 1 637 55 55 GLN NE2 N 112.6 0.2 1 638 56 56 ALA H H 8.39 0.02 1 639 56 56 ALA HA H 4.15 0.02 1 640 56 56 ALA HB H 1.48 0.02 1 641 56 56 ALA C C 181.3 0.2 1 642 56 56 ALA CA C 55.3 0.2 1 643 56 56 ALA CB C 17.9 0.2 1 644 56 56 ALA N N 122.3 0.2 1 645 57 57 ILE H H 8.06 0.02 1 646 57 57 ILE HA H 3.98 0.02 1 647 57 57 ILE HB H 2.06 0.02 1 648 57 57 ILE HD1 H 0.82 0.02 1 649 57 57 ILE HG12 H 1.48 0.02 2 650 57 57 ILE HG13 H 1.73 0.02 2 651 57 57 ILE HG2 H 0.87 0.02 1 652 57 57 ILE C C 178.8 0.2 1 653 57 57 ILE CA C 62.5 0.2 1 654 57 57 ILE CB C 35.9 0.2 1 655 57 57 ILE CD1 C 10.0 0.2 1 656 57 57 ILE CG1 C 28.3 0.2 1 657 57 57 ILE CG2 C 17.3 0.2 1 658 57 57 ILE N N 120.1 0.2 1 659 58 58 ALA H H 8.55 0.02 1 660 58 58 ALA HA H 3.88 0.02 1 661 58 58 ALA HB H 1.40 0.02 1 662 58 58 ALA C C 179.2 0.2 1 663 58 58 ALA CA C 55.8 0.2 1 664 58 58 ALA CB C 18.3 0.2 1 665 58 58 ALA N N 124.3 0.2 1 666 59 59 ASN H H 8.81 0.02 1 667 59 59 ASN HA H 4.45 0.02 1 668 59 59 ASN HB2 H 2.81 0.02 2 669 59 59 ASN HB3 H 3.02 0.02 2 670 59 59 ASN HD21 H 6.95 0.02 2 671 59 59 ASN HD22 H 7.68 0.02 2 672 59 59 ASN C C 178.3 0.2 1 673 59 59 ASN CA C 56.0 0.2 1 674 59 59 ASN CB C 37.9 0.2 1 675 59 59 ASN CG C 175.9 0.2 1 676 59 59 ASN N N 116.8 0.2 1 677 59 59 ASN ND2 N 111.2 0.2 1 678 60 60 SER H H 8.46 0.02 1 679 60 60 SER HA H 4.20 0.02 1 680 60 60 SER HB2 H 4.03 0.02 2 681 60 60 SER HB3 H 4.07 0.02 2 682 60 60 SER C C 176.9 0.2 1 683 60 60 SER CA C 62.3 0.2 1 684 60 60 SER CB C 62.5 0.2 1 685 60 60 SER N N 117.3 0.2 1 686 61 61 PHE H H 8.51 0.02 1 687 61 61 PHE HA H 4.02 0.02 1 688 61 61 PHE HB2 H 3.09 0.02 2 689 61 61 PHE HB3 H 3.39 0.02 2 690 61 61 PHE HD1 H 7.02 0.02 3 691 61 61 PHE HE1 H 7.38 0.02 3 692 61 61 PHE HZ H 6.85 0.02 1 693 61 61 PHE C C 178.3 0.2 1 694 61 61 PHE CA C 61.3 0.2 1 695 61 61 PHE CB C 39.2 0.2 1 696 61 61 PHE CD1 C 132.3 0.2 1 697 61 61 PHE CE1 C 130.8 0.2 1 698 61 61 PHE CZ C 129.6 0.2 1 699 61 61 PHE N N 124.9 0.2 1 700 62 62 ALA H H 8.74 0.02 1 701 62 62 ALA HA H 4.00 0.02 1 702 62 62 ALA HB H 1.67 0.02 1 703 62 62 ALA C C 178.6 0.2 1 704 62 62 ALA CA C 55.8 0.2 1 705 62 62 ALA CB C 18.7 0.2 1 706 62 62 ALA N N 121.9 0.2 1 707 63 63 ARG H H 8.45 0.02 1 708 63 63 ARG HA H 4.10 0.02 1 709 63 63 ARG HB2 H 1.78 0.02 2 710 63 63 ARG HB3 H 1.90 0.02 2 711 63 63 ARG HD2 H 3.17 0.02 2 712 63 63 ARG HD3 H 3.21 0.02 2 713 63 63 ARG HE H 7.23 0.02 1 714 63 63 ARG HG2 H 1.62 0.02 2 715 63 63 ARG HG3 H 1.67 0.02 2 716 63 63 ARG C C 179.4 0.2 1 717 63 63 ARG CA C 59.1 0.2 1 718 63 63 ARG CB C 30.1 0.2 1 719 63 63 ARG CD C 43.2 0.2 1 720 63 63 ARG CG C 27.4 0.2 1 721 63 63 ARG CZ C 159.5 0.2 1 722 63 63 ARG N N 118.1 0.2 1 723 63 63 ARG NE N 84.5 0.2 1 724 64 64 ALA H H 7.95 0.02 1 725 64 64 ALA HA H 4.01 0.02 1 726 64 64 ALA HB H 1.32 0.02 1 727 64 64 ALA C C 180.2 0.2 1 728 64 64 ALA CA C 54.8 0.2 1 729 64 64 ALA CB C 17.4 0.2 1 730 64 64 ALA N N 122.7 0.2 1 731 65 65 LEU H H 7.72 0.02 1 732 65 65 LEU HA H 3.95 0.02 1 733 65 65 LEU HB2 H 1.28 0.02 2 734 65 65 LEU HB3 H 1.90 0.02 2 735 65 65 LEU HD1 H 0.64 0.02 1 736 65 65 LEU HD2 H 0.77 0.02 1 737 65 65 LEU HG H 1.32 0.02 1 738 65 65 LEU C C 179.7 0.2 1 739 65 65 LEU CA C 57.4 0.2 1 740 65 65 LEU CB C 41.5 0.2 1 741 65 65 LEU CD1 C 24.2 0.2 1 742 65 65 LEU CD2 C 27.0 0.2 1 743 65 65 LEU CG C 27.4 0.2 1 744 65 65 LEU N N 119.7 0.2 1 745 66 66 GLN H H 8.39 0.02 1 746 66 66 GLN HA H 3.76 0.02 1 747 66 66 GLN HB2 H 2.13 0.02 2 748 66 66 GLN HB3 H 2.20 0.02 2 749 66 66 GLN HE21 H 6.77 0.02 2 750 66 66 GLN HE22 H 7.22 0.02 2 751 66 66 GLN HG2 H 2.28 0.02 2 752 66 66 GLN HG3 H 2.47 0.02 2 753 66 66 GLN C C 178.4 0.2 1 754 66 66 GLN CA C 59.6 0.2 1 755 66 66 GLN CB C 29.0 0.2 1 756 66 66 GLN CD C 179.9 0.2 1 757 66 66 GLN CG C 34.6 0.2 1 758 66 66 GLN N N 117.3 0.2 1 759 66 66 GLN NE2 N 110.4 0.2 1 760 67 67 SER H H 7.98 0.02 1 761 67 67 SER HA H 4.36 0.02 1 762 67 67 SER HB2 H 3.90 0.02 2 763 67 67 SER HB3 H 3.97 0.02 2 764 67 67 SER C C 175.1 0.2 1 765 67 67 SER CA C 60.4 0.2 1 766 67 67 SER CB C 63.3 0.2 1 767 67 67 SER N N 112.2 0.2 1 768 68 68 SER H H 7.67 0.02 1 769 68 68 SER HA H 4.38 0.02 1 770 68 68 SER HB2 H 3.87 0.02 2 771 68 68 SER HB3 H 3.86 0.02 2 772 68 68 SER C C 174.5 0.2 1 773 68 68 SER CA C 59.6 0.2 1 774 68 68 SER CB C 63.6 0.2 1 775 68 68 SER N N 116.0 0.2 1 776 69 69 ILE H H 7.09 0.02 1 777 69 69 ILE HA H 4.28 0.02 1 778 69 69 ILE HB H 1.99 0.02 1 779 69 69 ILE HD1 H 0.60 0.02 1 780 69 69 ILE HG12 H 1.15 0.02 2 781 69 69 ILE HG13 H 1.69 0.02 2 782 69 69 ILE HG2 H 0.75 0.02 1 783 69 69 ILE C C 176.0 0.2 1 784 69 69 ILE CA C 59.7 0.2 1 785 69 69 ILE CB C 36.4 0.2 1 786 69 69 ILE CD1 C 10.7 0.2 1 787 69 69 ILE CG1 C 27.2 0.2 1 788 69 69 ILE CG2 C 19.0 0.2 1 789 69 69 ILE N N 121.3 0.2 1 790 70 70 ASN H H 8.57 0.02 1 791 70 70 ASN HA H 4.78 0.02 1 792 70 70 ASN HB2 H 2.72 0.02 2 793 70 70 ASN HB3 H 2.77 0.02 2 794 70 70 ASN HD21 H 6.84 0.02 2 795 70 70 ASN HD22 H 7.60 0.02 2 796 70 70 ASN C C 174.9 0.2 1 797 70 70 ASN CA C 52.8 0.2 1 798 70 70 ASN CB C 39.5 0.2 1 799 70 70 ASN CG C 176.5 0.2 1 800 70 70 ASN N N 123.0 0.2 1 801 70 70 ASN ND2 N 112.9 0.2 1 802 71 71 GLU H H 8.40 0.02 1 803 71 71 GLU HA H 4.26 0.02 1 804 71 71 GLU HB2 H 1.90 0.02 2 805 71 71 GLU HB3 H 2.08 0.02 2 806 71 71 GLU HG2 H 2.17 0.02 2 807 71 71 GLU HG3 H 2.26 0.02 2 808 71 71 GLU C C 175.7 0.2 1 809 71 71 GLU CA C 56.4 0.2 1 810 71 71 GLU CB C 30.2 0.2 1 811 71 71 GLU CG C 36.1 0.2 1 812 71 71 GLU N N 121.0 0.2 1 813 72 72 ASP H H 8.32 0.02 1 814 72 72 ASP HA H 4.50 0.02 1 815 72 72 ASP HB2 H 2.72 0.02 2 816 72 72 ASP HB3 H 2.59 0.02 2 817 72 72 ASP C C 176.7 0.2 1 818 72 72 ASP CA C 54.5 0.2 1 819 72 72 ASP CB C 41.1 0.2 1 820 72 72 ASP N N 120.9 0.2 1 821 73 73 LYS H H 8.34 0.02 1 822 73 73 LYS HA H 4.16 0.02 1 823 73 73 LYS HB2 H 1.70 0.02 2 824 73 73 LYS HB3 H 1.81 0.02 2 825 73 73 LYS HD2 H 1.63 0.02 2 826 73 73 LYS HD3 H 1.67 0.02 2 827 73 73 LYS HE2 H 2.95 0.02 2 828 73 73 LYS HE3 H 3.00 0.02 2 829 73 73 LYS HG2 H 1.39 0.02 2 830 73 73 LYS HG3 H 1.44 0.02 2 831 73 73 LYS C C 176.8 0.2 1 832 73 73 LYS CA C 57.0 0.2 1 833 73 73 LYS CB C 32.7 0.2 1 834 73 73 LYS CD C 29.0 0.2 1 835 73 73 LYS CE C 42.0 0.2 1 836 73 73 LYS CG C 24.7 0.2 1 837 73 73 LYS N N 121.6 0.2 1 838 74 74 ALA H H 8.25 0.02 1 839 74 74 ALA HA H 4.17 0.02 1 840 74 74 ALA HB H 1.29 0.02 1 841 74 74 ALA C C 177.7 0.2 1 842 74 74 ALA CA C 52.8 0.2 1 843 74 74 ALA CB C 18.9 0.2 1 844 74 74 ALA N N 123.2 0.2 1 845 75 75 HIS H H 8.27 0.02 1 846 75 75 HIS HA H 4.58 0.02 1 847 75 75 HIS HB2 H 3.12 0.02 2 848 75 75 HIS HB3 H 3.24 0.02 2 849 75 75 HIS C C 174.5 0.2 1 850 75 75 HIS CA C 55.7 0.2 1 851 75 75 HIS CB C 28.7 0.2 1 852 75 75 HIS N N 116.9 0.2 1 853 76 76 LEU H H 8.14 0.02 1 854 76 76 LEU HA H 4.21 0.02 1 855 76 76 LEU HB2 H 1.43 0.02 1 856 76 76 LEU HB3 H 1.54 0.02 1 857 76 76 LEU HD1 H 0.82 0.02 1 858 76 76 LEU HD2 H 0.76 0.02 1 859 76 76 LEU HG H 1.46 0.02 1 860 76 76 LEU C C 177.2 0.2 1 861 76 76 LEU CA C 55.4 0.2 1 862 76 76 LEU CB C 42.3 0.2 1 863 76 76 LEU CD1 C 24.9 0.2 1 864 76 76 LEU CD2 C 23.3 0.2 1 865 76 76 LEU CG C 26.8 0.2 1 866 76 76 LEU N N 122.8 0.2 1 867 77 77 GLU H H 8.37 0.02 1 868 77 77 GLU HA H 4.14 0.02 1 869 77 77 GLU HB2 H 1.82 0.02 2 870 77 77 GLU HB3 H 1.86 0.02 2 871 77 77 GLU HG2 H 2.10 0.02 2 872 77 77 GLU HG3 H 2.17 0.02 2 873 77 77 GLU C C 176.2 0.2 1 874 77 77 GLU CA C 56.4 0.2 1 875 77 77 GLU CB C 30.1 0.2 1 876 77 77 GLU CG C 35.9 0.2 1 877 77 77 GLU N N 121.2 0.2 1 878 78 78 HIS H H 8.40 0.02 1 879 78 78 HIS HA H 4.56 0.02 1 880 78 78 HIS C C 174.1 0.2 1 881 78 78 HIS CA C 55.3 0.2 1 882 78 78 HIS CB C 29.4 0.2 1 883 78 78 HIS N N 119.4 0.2 1 884 79 79 HIS H H 8.52 0.02 1 885 79 79 HIS C C 174.3 0.2 1 886 79 79 HIS CA C 55.5 0.2 1 887 79 79 HIS CB C 29.5 0.2 1 888 79 79 HIS N N 120.5 0.2 1 889 80 80 HIS H H 8.57 0.02 1 890 80 80 HIS C C 174.2 0.2 1 891 80 80 HIS CA C 55.4 0.2 1 892 80 80 HIS CB C 29.6 0.2 1 893 80 80 HIS N N 120.4 0.2 1 894 81 81 HIS H H 8.52 0.02 1 895 81 81 HIS C C 174.4 0.2 1 896 81 81 HIS CA C 55.4 0.2 1 897 81 81 HIS CB C 29.5 0.2 1 898 81 81 HIS N N 119.8 0.2 1 899 82 82 HIS H H 8.43 0.02 1 900 82 82 HIS C C 173.6 0.2 1 901 82 82 HIS CA C 55.3 0.2 1 902 82 82 HIS CB C 29.5 0.2 1 903 82 82 HIS N N 119.3 0.2 1 904 83 83 HIS H H 8.31 0.02 1 905 83 83 HIS HA H 4.40 0.02 1 906 83 83 HIS CA C 57.3 0.2 1 907 83 83 HIS CB C 29.7 0.2 1 908 83 83 HIS N N 125.4 0.2 1 stop_ save_