data_15843 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of the N-Terminal Domain of Protein ECA1580 from Erwinia carotovora, Northeast Structural Genomics Consortium Target EwR156A ; _BMRB_accession_number 15843 _BMRB_flat_file_name bmr15843.str _Entry_type original _Submission_date 2008-06-30 _Accession_date 2008-06-30 _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 Mills Jeffrey L. . 2 Eletsky Alex . . 3 Zhang Qi . . 4 Lee Dan . . 5 Jiang Mei . . 6 Ciccosanti Colleen . . 7 Xiao Rong . . 8 Lui Jinfeng . . 9 Everett John K. . 10 Swapna 'G. V. T.' . . 11 Acton Thomas B. . 12 Rost Burkhard . . 13 Montelione Gaetano T. . 14 Szyperski Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 409 "13C chemical shifts" 297 "15N chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-02-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Structure of the Putative Cold Shock Protein from Erwinia carotovora: Northeast Structural Genomics Consortium Target EwR156a' _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 Mills Jeffrey L. . 2 Eletsky Alex . . 3 Zhang Qi . . 4 Lee Dan . . 5 Jiang Mei . . 6 Ciccosanti Colleen . . 7 Xiao Rong . . 8 Lui Jinfeng . . 9 Everett John K. . 10 Swapna 'G. V. T.' . . 11 Acton Thomas B. . 12 Rost Burkhard . . 13 Montelione Gaetano T. . 14 Szyperski Thomas . . 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 ECA1580 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NC $NC stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NC _Molecular_mass 8417.637 _Mol_thiol_state 'not present' _Details '100% U-15N, 13C labeled sample' ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; MAMNGTITTWFKDKGFGFIK DENGDNRYFHVIKVANPDLI KKDAAVTFEPTTNNKGLSAY AVKVVPLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 MET 4 ASN 5 GLY 6 THR 7 ILE 8 THR 9 THR 10 TRP 11 PHE 12 LYS 13 ASP 14 LYS 15 GLY 16 PHE 17 GLY 18 PHE 19 ILE 20 LYS 21 ASP 22 GLU 23 ASN 24 GLY 25 ASP 26 ASN 27 ARG 28 TYR 29 PHE 30 HIS 31 VAL 32 ILE 33 LYS 34 VAL 35 ALA 36 ASN 37 PRO 38 ASP 39 LEU 40 ILE 41 LYS 42 LYS 43 ASP 44 ALA 45 ALA 46 VAL 47 THR 48 PHE 49 GLU 50 PRO 51 THR 52 THR 53 ASN 54 ASN 55 LYS 56 GLY 57 LEU 58 SER 59 ALA 60 TYR 61 ALA 62 VAL 63 LYS 64 VAL 65 VAL 66 PRO 67 LEU 68 GLU 69 HIS 70 HIS 71 HIS 72 HIS 73 HIS 74 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2K5N "Solution Nmr Structure Of The N-Terminal Domain Of Protein Eca1580 From Erwinia Carotovora, Northeast Structural Genomics Conso" 100.00 74 100.00 100.00 4.88e-46 PDB 2N49 "Ec-nmr Structure Of Erwinia Carotovora Eca1580 N-terminal Domain Determined By Combining Evolutionary Couplings (ec) And Sparse" 100.00 74 100.00 100.00 4.88e-46 DBJ BAH64001 "cold shock protein E [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" 89.19 160 96.97 100.00 2.23e-39 DBJ BAS34842 "cold-shock protein [Klebsiella pneumoniae]" 89.19 160 96.97 100.00 1.33e-39 DBJ GAJ89345 "hypothetical protein EAM01S_12_00580 [Erwinia amylovora NBRC 12687]" 89.19 160 96.97 98.48 2.49e-38 DBJ GAL47698 "hypothetical protein CIFAM_02_00140 [Citrobacter farmeri GTC 1319]" 89.19 160 98.48 100.00 2.89e-39 EMBL CAG74485 "putative cold-shock protein [Pectobacterium atrosepticum SCRI1043]" 89.19 160 100.00 100.00 3.91e-40 EMBL CBA21960 "Cold shock-like protein cspLA (CspL) [Erwinia amylovora CFBP1430]" 89.19 160 96.97 98.48 2.49e-38 EMBL CBJ47128 "putative cold shock protein [Erwinia amylovora ATCC 49946]" 89.19 160 96.97 98.48 2.49e-38 EMBL CBX81442 "Cold shock-like protein cspLA (CspL) [Erwinia amylovora ATCC BAA-2158]" 89.19 160 96.97 98.48 2.49e-38 EMBL CCC32705 "conserved hypothetical protein [Salmonella bongori NCTC 12419]" 89.19 162 96.97 100.00 2.47e-39 GB ABR77705 "cold shock protein E [Klebsiella pneumoniae subsp. pneumoniae MGH 78578]" 89.19 160 96.97 100.00 2.23e-39 GB ACI09512 "cold-shock DNA-binding domain protein [Klebsiella pneumoniae 342]" 89.19 160 96.97 100.00 2.63e-39 GB ACT12508 "cold-shock DNA-binding domain protein [Pectobacterium carotovorum subsp. carotovorum PC1]" 89.19 160 96.97 100.00 5.91e-39 GB ACX88619 "cold-shock DNA-binding domain protein [Pectobacterium wasabiae WPP163]" 89.19 160 100.00 100.00 4.13e-40 GB ADC57825 "cold-shock DNA-binding domain protein [Klebsiella variicola At-22]" 89.19 160 96.97 100.00 2.63e-39 REF WP_001251236 "cold-shock protein [Salmonella bongori]" 89.19 160 96.97 100.00 2.43e-39 REF WP_002910657 "MULTISPECIES: cold-shock protein [Enterobacteriaceae]" 89.19 160 96.97 100.00 2.23e-39 REF WP_004090082 "MULTISPECIES: cold-shock protein [Enterobacteriaceae]" 89.19 160 98.48 100.00 7.66e-40 REF WP_004102404 "cold-shock protein [Klebsiella oxytoca]" 89.19 160 96.97 100.00 7.58e-39 REF WP_004159066 "cold-shock protein [Erwinia amylovora]" 89.19 160 96.97 98.48 2.49e-38 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NC 'Erwinia carotovora' 554 Bacteria . Erwinia carotovora 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 $NC 'recombinant technology' . Escherichia coli . 'pET 21-23C' 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 $NC 1.07 mM '[U-100% 13C; U-100% 15N]' 'sodium azide' 0.02 % 'natural abundance' DTT 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' MES 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NC 1.864 mM '[U-5% 13C; U-100% 15N]' 'sodium azide' 0.02 % 'natural abundance' DTT 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' MES 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPSCAN _Saveframe_category software _Name SPSCAN _Version . loop_ _Vendor _Address _Electronic_address Glaser . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version . loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CSI _Saveframe_category software _Name CSI _Version . loop_ _Vendor _Address _Electronic_address '(CSI) Wishart and Sykes' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version . loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' refinement stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _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-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_4,3_D_GFT_HNNACBCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3 D GFT HNNACBCA' _Sample_label $sample_1 save_ save_4,3_D_GFT_CABCACONHN_5 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3 D GFT CABCACONHN' _Sample_label $sample_1 save_ save_4,3D_HABCABCONHN_6 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D HABCABCONHN' _Sample_label $sample_1 save_ save_4,3D_GFT_HCCH_COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D GFT HCCH COSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_simultaneous_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simultaneous NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 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' 0.235 . M pH 6.5 . pH pressure 1 . atm temperature 298 . 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_ _Software_label $XEASY stop_ loop_ _Experiment_label '3D simultaneous NOESY' 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 NC _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 ALA HA H 3.908 0.020 1 2 2 2 ALA HB H 1.296 0.020 1 3 2 2 ALA C C 174.665 0.400 1 4 2 2 ALA CA C 51.696 0.400 1 5 2 2 ALA CB C 19.380 0.400 1 6 3 3 MET H H 8.516 0.020 1 7 3 3 MET HA H 4.349 0.020 1 8 3 3 MET HB2 H 0.816 0.020 1 9 3 3 MET HB3 H 1.538 0.020 1 10 3 3 MET HE H 2.134 0.020 1 11 3 3 MET HG2 H 2.382 0.020 2 12 3 3 MET HG3 H 2.228 0.020 2 13 3 3 MET C C 173.119 0.400 1 14 3 3 MET CA C 54.457 0.400 1 15 3 3 MET CB C 37.020 0.400 1 16 3 3 MET CE C 17.081 0.400 1 17 3 3 MET CG C 32.422 0.400 1 18 3 3 MET N N 118.958 0.400 1 19 4 4 ASN H H 8.627 0.020 1 20 4 4 ASN HA H 5.470 0.020 1 21 4 4 ASN HB2 H 2.792 0.020 2 22 4 4 ASN HB3 H 2.633 0.020 2 23 4 4 ASN HD21 H 7.637 0.020 2 24 4 4 ASN HD22 H 6.796 0.020 2 25 4 4 ASN C C 175.782 0.400 1 26 4 4 ASN CA C 52.043 0.400 1 27 4 4 ASN CB C 41.102 0.400 1 28 4 4 ASN N N 116.608 0.400 1 29 4 4 ASN ND2 N 114.438 0.400 1 30 5 5 GLY H H 8.444 0.020 1 31 5 5 GLY HA2 H 4.652 0.020 2 32 5 5 GLY HA3 H 3.710 0.020 2 33 5 5 GLY C C 171.487 0.400 1 34 5 5 GLY CA C 46.682 0.400 1 35 5 5 GLY N N 104.747 0.400 1 36 6 6 THR H H 8.303 0.020 1 37 6 6 THR HA H 5.193 0.020 1 38 6 6 THR HB H 3.766 0.020 1 39 6 6 THR HG2 H 1.074 0.020 1 40 6 6 THR C C 173.634 0.400 1 41 6 6 THR CA C 60.367 0.400 1 42 6 6 THR CB C 72.071 0.400 1 43 6 6 THR CG2 C 21.440 0.400 1 44 6 6 THR N N 114.893 0.400 1 45 7 7 ILE H H 8.887 0.020 1 46 7 7 ILE HA H 4.189 0.020 1 47 7 7 ILE HB H 2.038 0.020 1 48 7 7 ILE HD1 H 0.370 0.020 1 49 7 7 ILE HG12 H 1.427 0.020 2 50 7 7 ILE HG13 H 0.521 0.020 2 51 7 7 ILE HG2 H 0.786 0.020 1 52 7 7 ILE C C 175.782 0.400 1 53 7 7 ILE CA C 62.394 0.400 1 54 7 7 ILE CB C 37.461 0.400 1 55 7 7 ILE CD1 C 13.580 0.400 1 56 7 7 ILE CG1 C 27.144 0.400 1 57 7 7 ILE CG2 C 17.081 0.400 1 58 7 7 ILE N N 125.014 0.400 1 59 8 8 THR H H 8.968 0.020 1 60 8 8 THR HA H 4.583 0.020 1 61 8 8 THR HB H 4.199 0.020 1 62 8 8 THR HG2 H 1.261 0.020 1 63 8 8 THR C C 175.352 0.400 1 64 8 8 THR CA C 62.547 0.400 1 65 8 8 THR CB C 69.324 0.400 1 66 8 8 THR CG2 C 23.218 0.400 1 67 8 8 THR N N 123.264 0.400 1 68 9 9 THR H H 7.744 0.020 1 69 9 9 THR HA H 4.408 0.020 1 70 9 9 THR HB H 3.930 0.020 1 71 9 9 THR HG2 H 0.934 0.020 1 72 9 9 THR C C 171.759 0.400 1 73 9 9 THR CA C 61.370 0.400 1 74 9 9 THR CB C 72.472 0.400 1 75 9 9 THR CG2 C 22.777 0.400 1 76 9 9 THR N N 116.608 0.400 1 77 10 10 TRP H H 8.620 0.020 1 78 10 10 TRP HA H 4.844 0.020 1 79 10 10 TRP HB2 H 2.877 0.020 1 80 10 10 TRP HB3 H 2.674 0.020 1 81 10 10 TRP HD1 H 6.994 0.020 1 82 10 10 TRP HE1 H 9.967 0.020 1 83 10 10 TRP HE3 H 6.840 0.020 1 84 10 10 TRP HH2 H 6.733 0.020 1 85 10 10 TRP HZ2 H 7.338 0.020 1 86 10 10 TRP HZ3 H 5.931 0.020 1 87 10 10 TRP C C 172.833 0.400 1 88 10 10 TRP CA C 55.471 0.400 1 89 10 10 TRP CB C 32.843 0.400 1 90 10 10 TRP CD1 C 126.878 0.400 1 91 10 10 TRP CE3 C 121.267 0.400 1 92 10 10 TRP CH2 C 123.569 0.400 1 93 10 10 TRP CZ2 C 113.835 0.400 1 94 10 10 TRP CZ3 C 120.602 0.400 1 95 10 10 TRP N N 126.095 0.400 1 96 10 10 TRP NE1 N 127.909 0.400 1 97 11 11 PHE H H 7.892 0.020 1 98 11 11 PHE HA H 4.508 0.020 1 99 11 11 PHE HB2 H 2.258 0.020 2 100 11 11 PHE HB3 H 2.567 0.020 2 101 11 11 PHE HD1 H 6.570 0.020 1 102 11 11 PHE HD2 H 6.570 0.020 1 103 11 11 PHE HE1 H 7.246 0.020 1 104 11 11 PHE HE2 H 7.246 0.020 1 105 11 11 PHE HZ H 6.794 0.020 1 106 11 11 PHE C C 174.493 0.400 1 107 11 11 PHE CA C 54.001 0.400 1 108 11 11 PHE CB C 36.906 0.400 1 109 11 11 PHE CD1 C 131.704 0.400 1 110 11 11 PHE CE1 C 130.480 0.400 1 111 11 11 PHE CZ C 130.779 0.400 1 112 11 11 PHE N N 127.953 0.400 1 113 12 12 LYS H H 7.844 0.020 1 114 12 12 LYS HA H 2.844 0.020 1 115 12 12 LYS HB2 H 1.630 0.020 2 116 12 12 LYS HB3 H 1.554 0.020 2 117 12 12 LYS HD2 H 1.621 0.020 2 118 12 12 LYS HD3 H 1.624 0.020 2 119 12 12 LYS HE2 H 2.803 0.020 2 120 12 12 LYS HE3 H 2.806 0.020 2 121 12 12 LYS HG2 H 1.421 0.020 2 122 12 12 LYS HG3 H 1.336 0.020 2 123 12 12 LYS C C 177.701 0.400 1 124 12 12 LYS CA C 59.164 0.400 1 125 12 12 LYS CB C 32.427 0.400 1 126 12 12 LYS CD C 28.514 0.400 1 127 12 12 LYS CE C 42.030 0.400 1 128 12 12 LYS CG C 24.150 0.400 1 129 12 12 LYS N N 125.042 0.400 1 130 13 13 ASP H H 8.638 0.020 1 131 13 13 ASP HA H 4.281 0.020 1 132 13 13 ASP HB2 H 2.662 0.020 2 133 13 13 ASP HB3 H 2.566 0.020 2 134 13 13 ASP C C 176.827 0.400 1 135 13 13 ASP CA C 55.401 0.400 1 136 13 13 ASP CB C 39.349 0.400 1 137 13 13 ASP N N 114.668 0.400 1 138 14 14 LYS H H 6.965 0.020 1 139 14 14 LYS HA H 4.425 0.020 1 140 14 14 LYS HB2 H 1.313 0.020 2 141 14 14 LYS HB3 H 2.128 0.020 2 142 14 14 LYS HD2 H 1.610 0.020 2 143 14 14 LYS HD3 H 1.610 0.020 2 144 14 14 LYS HE2 H 2.930 0.020 2 145 14 14 LYS HE3 H 2.930 0.020 2 146 14 14 LYS HG2 H 1.380 0.020 2 147 14 14 LYS HG3 H 1.370 0.020 2 148 14 14 LYS C C 176.913 0.400 1 149 14 14 LYS CA C 55.288 0.400 1 150 14 14 LYS CB C 34.562 0.400 1 151 14 14 LYS CD C 28.780 0.400 1 152 14 14 LYS CE C 41.780 0.400 1 153 14 14 LYS CG C 24.910 0.400 1 154 14 14 LYS N N 116.507 0.400 1 155 15 15 GLY H H 7.619 0.020 1 156 15 15 GLY HA2 H 3.875 0.020 2 157 15 15 GLY HA3 H 3.499 0.020 2 158 15 15 GLY C C 171.358 0.400 1 159 15 15 GLY CA C 46.020 0.400 1 160 15 15 GLY N N 107.093 0.400 1 161 16 16 PHE H H 6.663 0.020 1 162 16 16 PHE HA H 4.866 0.020 1 163 16 16 PHE HB2 H 2.669 0.020 2 164 16 16 PHE HB3 H 2.974 0.020 2 165 16 16 PHE HD1 H 6.795 0.020 1 166 16 16 PHE HD2 H 6.795 0.020 1 167 16 16 PHE HE1 H 7.253 0.020 1 168 16 16 PHE HE2 H 7.253 0.020 1 169 16 16 PHE C C 171.472 0.400 1 170 16 16 PHE CA C 54.765 0.400 1 171 16 16 PHE CB C 41.805 0.400 1 172 16 16 PHE CD1 C 132.419 0.400 1 173 16 16 PHE CE1 C 130.480 0.400 1 174 16 16 PHE N N 112.369 0.400 1 175 17 17 GLY H H 7.436 0.020 1 176 17 17 GLY HA2 H 3.951 0.020 2 177 17 17 GLY HA3 H 3.399 0.020 2 178 17 17 GLY C C 169.926 0.400 1 179 17 17 GLY CA C 45.073 0.400 1 180 17 17 GLY N N 105.719 0.400 1 181 18 18 PHE H H 8.505 0.020 1 182 18 18 PHE HA H 5.728 0.020 1 183 18 18 PHE HB2 H 2.651 0.020 1 184 18 18 PHE HB3 H 3.061 0.020 1 185 18 18 PHE HD1 H 7.070 0.020 1 186 18 18 PHE HD2 H 7.070 0.020 1 187 18 18 PHE HE1 H 7.675 0.020 1 188 18 18 PHE HE2 H 7.675 0.020 1 189 18 18 PHE HZ H 7.254 0.020 1 190 18 18 PHE C C 175.023 0.400 1 191 18 18 PHE CA C 56.493 0.400 1 192 18 18 PHE CB C 43.783 0.400 1 193 18 18 PHE CD1 C 131.380 0.400 1 194 18 18 PHE CE1 C 131.306 0.400 1 195 18 18 PHE CZ C 130.903 0.400 1 196 18 18 PHE N N 113.767 0.400 1 197 19 19 ILE H H 9.615 0.020 1 198 19 19 ILE HA H 4.679 0.020 1 199 19 19 ILE HB H 1.011 0.020 1 200 19 19 ILE HD1 H -0.334 0.020 1 201 19 19 ILE HG12 H 1.392 0.020 2 202 19 19 ILE HG13 H 0.189 0.020 2 203 19 19 ILE HG2 H 0.280 0.020 1 204 19 19 ILE C C 174.894 0.400 1 205 19 19 ILE CA C 58.585 0.400 1 206 19 19 ILE CB C 43.854 0.400 1 207 19 19 ILE CD1 C 13.944 0.400 1 208 19 19 ILE CG1 C 28.416 0.400 1 209 19 19 ILE CG2 C 16.766 0.400 1 210 19 19 ILE N N 122.746 0.400 1 211 20 20 LYS H H 8.971 0.020 1 212 20 20 LYS HA H 5.241 0.020 1 213 20 20 LYS HB2 H 1.739 0.020 2 214 20 20 LYS HB3 H 1.748 0.020 2 215 20 20 LYS HD2 H 1.682 0.020 2 216 20 20 LYS HD3 H 1.681 0.020 2 217 20 20 LYS HE2 H 2.964 0.020 2 218 20 20 LYS HE3 H 2.969 0.020 2 219 20 20 LYS HG2 H 1.380 0.020 2 220 20 20 LYS HG3 H 1.370 0.020 2 221 20 20 LYS C C 177.413 0.400 1 222 20 20 LYS CA C 54.622 0.400 1 223 20 20 LYS CB C 33.070 0.400 1 224 20 20 LYS CD C 28.780 0.400 1 225 20 20 LYS CE C 41.780 0.400 1 226 20 20 LYS CG C 24.910 0.400 1 227 20 20 LYS N N 127.450 0.400 1 228 21 21 ASP H H 9.363 0.020 1 229 21 21 ASP HA H 5.241 0.020 1 230 21 21 ASP HB2 H 3.641 0.020 1 231 21 21 ASP HB3 H 2.600 0.020 1 232 21 21 ASP C C 178.431 0.400 1 233 21 21 ASP CA C 52.981 0.400 1 234 21 21 ASP CB C 44.583 0.400 1 235 21 21 ASP N N 129.797 0.400 1 236 22 22 GLU H H 8.127 0.020 1 237 22 22 GLU HA H 4.264 0.020 1 238 22 22 GLU HB2 H 2.253 0.020 2 239 22 22 GLU HB3 H 2.130 0.020 2 240 22 22 GLU HG2 H 2.351 0.020 2 241 22 22 GLU HG3 H 2.253 0.020 2 242 22 22 GLU C C 176.226 0.400 1 243 22 22 GLU CA C 57.515 0.400 1 244 22 22 GLU CB C 29.830 0.400 1 245 22 22 GLU CG C 36.010 0.400 1 246 22 22 GLU N N 115.545 0.400 1 247 23 23 ASN H H 8.606 0.020 1 248 23 23 ASN HA H 4.963 0.020 1 249 23 23 ASN HB2 H 3.011 0.020 2 250 23 23 ASN HB3 H 3.006 0.020 2 251 23 23 ASN HD21 H 8.011 0.020 1 252 23 23 ASN HD22 H 7.050 0.020 1 253 23 23 ASN C C 175.582 0.400 1 254 23 23 ASN CA C 52.968 0.400 1 255 23 23 ASN CB C 39.172 0.400 1 256 23 23 ASN N N 118.707 0.400 1 257 23 23 ASN ND2 N 114.653 0.400 1 258 24 24 GLY H H 8.451 0.020 1 259 24 24 GLY HA2 H 4.323 0.020 2 260 24 24 GLY HA3 H 3.484 0.020 2 261 24 24 GLY C C 174.121 0.400 1 262 24 24 GLY CA C 44.816 0.400 1 263 24 24 GLY N N 108.999 0.400 1 264 25 25 ASP H H 8.326 0.020 1 265 25 25 ASP HA H 4.792 0.020 1 266 25 25 ASP HB2 H 3.070 0.020 1 267 25 25 ASP HB3 H 2.342 0.020 1 268 25 25 ASP C C 173.047 0.400 1 269 25 25 ASP CA C 54.677 0.400 1 270 25 25 ASP CB C 41.577 0.400 1 271 25 25 ASP N N 121.814 0.400 1 272 26 26 ASN H H 8.503 0.020 1 273 26 26 ASN HA H 5.607 0.020 1 274 26 26 ASN HB2 H 2.711 0.020 2 275 26 26 ASN HB3 H 2.529 0.020 2 276 26 26 ASN HD21 H 7.461 0.020 2 277 26 26 ASN HD22 H 6.347 0.020 2 278 26 26 ASN C C 175.496 0.400 1 279 26 26 ASN CA C 52.290 0.400 1 280 26 26 ASN CB C 40.017 0.400 1 281 26 26 ASN N N 119.224 0.400 1 282 26 26 ASN ND2 N 112.760 0.400 1 283 27 27 ARG H H 9.884 0.020 1 284 27 27 ARG HA H 4.720 0.020 1 285 27 27 ARG HB2 H 1.206 0.020 1 286 27 27 ARG HB3 H 1.058 0.020 1 287 27 27 ARG HD2 H 3.062 0.020 2 288 27 27 ARG HD3 H 3.060 0.020 2 289 27 27 ARG HG2 H 1.414 0.020 2 290 27 27 ARG HG3 H 1.375 0.020 2 291 27 27 ARG C C 174.665 0.400 1 292 27 27 ARG CA C 54.314 0.400 1 293 27 27 ARG CB C 33.562 0.400 1 294 27 27 ARG CD C 44.417 0.400 1 295 27 27 ARG CG C 29.120 0.400 1 296 27 27 ARG N N 122.242 0.400 1 297 28 28 TYR H H 8.314 0.020 1 298 28 28 TYR HA H 4.365 0.020 1 299 28 28 TYR HB2 H 2.743 0.020 2 300 28 28 TYR HB3 H 3.205 0.020 2 301 28 28 TYR HD1 H 6.791 0.020 1 302 28 28 TYR HD2 H 6.791 0.020 1 303 28 28 TYR HE1 H 6.318 0.020 1 304 28 28 TYR HE2 H 6.318 0.020 1 305 28 28 TYR C C 174.765 0.400 1 306 28 28 TYR CA C 58.102 0.400 1 307 28 28 TYR CB C 39.606 0.400 1 308 28 28 TYR CD1 C 132.530 0.400 1 309 28 28 TYR CE1 C 117.810 0.400 1 310 28 28 TYR N N 126.908 0.400 1 311 29 29 PHE H H 7.873 0.020 1 312 29 29 PHE HA H 5.159 0.020 1 313 29 29 PHE HB2 H 2.606 0.020 2 314 29 29 PHE HB3 H 2.569 0.020 2 315 29 29 PHE HD1 H 6.587 0.020 1 316 29 29 PHE HD2 H 6.587 0.020 1 317 29 29 PHE HE1 H 6.778 0.020 1 318 29 29 PHE HE2 H 6.778 0.020 1 319 29 29 PHE HZ H 6.795 0.020 1 320 29 29 PHE C C 169.840 0.400 1 321 29 29 PHE CA C 56.025 0.400 1 322 29 29 PHE CB C 42.454 0.400 1 323 29 29 PHE CD1 C 131.937 0.400 1 324 29 29 PHE CE1 C 129.363 0.400 1 325 29 29 PHE CZ C 129.415 0.400 1 326 29 29 PHE N N 124.137 0.400 1 327 30 30 HIS H H 8.255 0.020 1 328 30 30 HIS HA H 4.819 0.020 1 329 30 30 HIS HB2 H 3.157 0.020 1 330 30 30 HIS HB3 H 2.976 0.020 1 331 30 30 HIS HD2 H 6.316 0.020 1 332 30 30 HIS HE1 H 7.897 0.020 1 333 30 30 HIS C C 176.598 0.400 1 334 30 30 HIS CA C 55.040 0.400 1 335 30 30 HIS CB C 35.066 0.400 1 336 30 30 HIS CD2 C 117.915 0.400 1 337 30 30 HIS CE1 C 138.281 0.400 1 338 30 30 HIS N N 119.922 0.400 1 339 31 31 VAL H H 8.390 0.020 1 340 31 31 VAL HA H 3.911 0.020 1 341 31 31 VAL HB H 2.139 0.020 1 342 31 31 VAL HG1 H 1.111 0.020 1 343 31 31 VAL HG2 H 1.171 0.020 1 344 31 31 VAL C C 176.713 0.400 1 345 31 31 VAL CA C 65.423 0.400 1 346 31 31 VAL CB C 32.354 0.400 1 347 31 31 VAL CG1 C 19.501 0.400 1 348 31 31 VAL CG2 C 22.700 0.400 1 349 31 31 VAL N N 126.977 0.400 1 350 32 32 ILE H H 10.207 0.020 1 351 32 32 ILE HA H 4.397 0.020 1 352 32 32 ILE HB H 2.223 0.020 1 353 32 32 ILE HD1 H 0.940 0.020 1 354 32 32 ILE HG12 H 1.618 0.020 2 355 32 32 ILE HG13 H 1.573 0.020 2 356 32 32 ILE HG2 H 1.127 0.020 1 357 32 32 ILE C C 177.414 0.400 1 358 32 32 ILE CA C 63.601 0.400 1 359 32 32 ILE CB C 38.023 0.400 1 360 32 32 ILE CD1 C 13.620 0.400 1 361 32 32 ILE CG1 C 28.019 0.400 1 362 32 32 ILE CG2 C 17.975 0.400 1 363 32 32 ILE N N 123.360 0.400 1 364 33 33 LYS H H 8.435 0.020 1 365 33 33 LYS HA H 4.734 0.020 1 366 33 33 LYS HB2 H 2.488 0.020 1 367 33 33 LYS HB3 H 2.380 0.020 1 368 33 33 LYS HD2 H 1.910 0.020 2 369 33 33 LYS HD3 H 1.833 0.020 2 370 33 33 LYS HE2 H 3.110 0.020 2 371 33 33 LYS HE3 H 2.995 0.020 2 372 33 33 LYS HG2 H 2.009 0.020 2 373 33 33 LYS HG3 H 1.644 0.020 2 374 33 33 LYS C C 175.037 0.400 1 375 33 33 LYS CA C 54.046 0.400 1 376 33 33 LYS CB C 31.743 0.400 1 377 33 33 LYS CD C 28.435 0.400 1 378 33 33 LYS CE C 42.526 0.400 1 379 33 33 LYS CG C 25.435 0.400 1 380 33 33 LYS N N 118.502 0.400 1 381 34 34 VAL H H 7.750 0.020 1 382 34 34 VAL HA H 4.672 0.020 1 383 34 34 VAL HB H 2.177 0.020 1 384 34 34 VAL HG1 H 0.623 0.020 1 385 34 34 VAL HG2 H 0.820 0.020 1 386 34 34 VAL C C 175.911 0.400 1 387 34 34 VAL CA C 60.255 0.400 1 388 34 34 VAL CB C 32.064 0.400 1 389 34 34 VAL CG1 C 20.168 0.400 1 390 34 34 VAL CG2 C 21.271 0.400 1 391 34 34 VAL N N 120.487 0.400 1 392 35 35 ALA H H 9.109 0.020 1 393 35 35 ALA HA H 4.143 0.020 1 394 35 35 ALA HB H 1.412 0.020 1 395 35 35 ALA C C 177.887 0.400 1 396 35 35 ALA CA C 54.562 0.400 1 397 35 35 ALA CB C 18.880 0.400 1 398 35 35 ALA N N 129.552 0.400 1 399 36 36 ASN H H 8.169 0.020 1 400 36 36 ASN HA H 5.108 0.020 1 401 36 36 ASN HB2 H 2.774 0.020 2 402 36 36 ASN HB3 H 2.661 0.020 2 403 36 36 ASN HD21 H 7.520 0.020 1 404 36 36 ASN HD22 H 7.748 0.020 1 405 36 36 ASN CA C 50.333 0.400 1 406 36 36 ASN CB C 35.521 0.400 1 407 36 36 ASN N N 112.302 0.400 1 408 36 36 ASN ND2 N 110.391 0.400 1 409 37 37 PRO HA H 3.891 0.020 1 410 37 37 PRO HB2 H 2.019 0.020 2 411 37 37 PRO HB3 H 2.015 0.020 2 412 37 37 PRO HD2 H 3.679 0.020 1 413 37 37 PRO HD3 H 3.456 0.020 1 414 37 37 PRO HG2 H 1.965 0.020 2 415 37 37 PRO HG3 H 1.957 0.020 2 416 37 37 PRO C C 177.715 0.400 1 417 37 37 PRO CA C 64.104 0.400 1 418 37 37 PRO CB C 32.380 0.400 1 419 37 37 PRO CD C 50.280 0.400 1 420 37 37 PRO CG C 27.140 0.400 1 421 38 38 ASP H H 8.843 0.020 1 422 38 38 ASP HA H 4.350 0.020 1 423 38 38 ASP HB2 H 2.550 0.020 2 424 38 38 ASP HB3 H 2.658 0.020 2 425 38 38 ASP C C 176.942 0.400 1 426 38 38 ASP CA C 56.035 0.400 1 427 38 38 ASP CB C 39.249 0.400 1 428 38 38 ASP N N 118.913 0.400 1 429 39 39 LEU H H 7.548 0.020 1 430 39 39 LEU HA H 4.268 0.020 1 431 39 39 LEU HB2 H 1.473 0.020 1 432 39 39 LEU HB3 H 1.625 0.020 1 433 39 39 LEU HD1 H 0.830 0.020 1 434 39 39 LEU HD2 H 0.724 0.020 1 435 39 39 LEU HG H 1.561 0.020 1 436 39 39 LEU C C 176.727 0.400 1 437 39 39 LEU CA C 54.091 0.400 1 438 39 39 LEU CB C 41.404 0.400 1 439 39 39 LEU CD1 C 25.020 0.400 1 440 39 39 LEU CD2 C 22.667 0.400 1 441 39 39 LEU CG C 27.418 0.400 1 442 39 39 LEU N N 117.047 0.400 1 443 40 40 ILE H H 7.047 0.020 1 444 40 40 ILE HA H 2.710 0.020 1 445 40 40 ILE HB H 0.947 0.020 1 446 40 40 ILE HD1 H 0.304 0.020 1 447 40 40 ILE HG12 H 1.241 0.020 2 448 40 40 ILE HG13 H 0.129 0.020 2 449 40 40 ILE HG2 H -0.917 0.020 1 450 40 40 ILE C C 174.794 0.400 1 451 40 40 ILE CA C 64.352 0.400 1 452 40 40 ILE CB C 37.301 0.400 1 453 40 40 ILE CD1 C 14.437 0.400 1 454 40 40 ILE CG1 C 28.457 0.400 1 455 40 40 ILE CG2 C 14.447 0.400 1 456 40 40 ILE N N 118.412 0.400 1 457 41 41 LYS H H 6.395 0.020 1 458 41 41 LYS HA H 4.246 0.020 1 459 41 41 LYS HB2 H 1.896 0.020 2 460 41 41 LYS HB3 H 1.638 0.020 2 461 41 41 LYS HD2 H 1.641 0.020 2 462 41 41 LYS HD3 H 1.641 0.020 2 463 41 41 LYS HE2 H 2.969 0.020 2 464 41 41 LYS HE3 H 2.965 0.020 2 465 41 41 LYS HG2 H 1.384 0.020 2 466 41 41 LYS HG3 H 1.195 0.020 2 467 41 41 LYS C C 174.422 0.400 1 468 41 41 LYS CA C 54.521 0.400 1 469 41 41 LYS CB C 35.426 0.400 1 470 41 41 LYS CD C 28.942 0.400 1 471 41 41 LYS CE C 41.780 0.400 1 472 41 41 LYS CG C 23.095 0.400 1 473 41 41 LYS N N 122.843 0.400 1 474 42 42 LYS H H 8.788 0.020 1 475 42 42 LYS HA H 3.603 0.020 1 476 42 42 LYS HB2 H 1.775 0.020 2 477 42 42 LYS HB3 H 1.699 0.020 2 478 42 42 LYS HD2 H 1.831 0.020 2 479 42 42 LYS HD3 H 1.683 0.020 2 480 42 42 LYS HE2 H 3.115 0.020 2 481 42 42 LYS HE3 H 3.115 0.020 2 482 42 42 LYS HG2 H 1.402 0.020 2 483 42 42 LYS HG3 H 1.363 0.020 2 484 42 42 LYS C C 176.169 0.400 1 485 42 42 LYS CA C 59.038 0.400 1 486 42 42 LYS CB C 31.981 0.400 1 487 42 42 LYS CD C 28.780 0.400 1 488 42 42 LYS CE C 41.780 0.400 1 489 42 42 LYS CG C 24.910 0.400 1 490 42 42 LYS N N 122.219 0.400 1 491 43 43 ASP H H 9.183 0.020 1 492 43 43 ASP HA H 4.191 0.020 1 493 43 43 ASP HB2 H 2.888 0.020 2 494 43 43 ASP HB3 H 3.150 0.020 2 495 43 43 ASP C C 174.866 0.400 1 496 43 43 ASP CA C 57.064 0.400 1 497 43 43 ASP CB C 38.724 0.400 1 498 43 43 ASP N N 119.807 0.400 1 499 44 44 ALA H H 7.669 0.020 1 500 44 44 ALA HA H 4.273 0.020 1 501 44 44 ALA HB H 1.344 0.020 1 502 44 44 ALA C C 176.197 0.400 1 503 44 44 ALA CA C 52.503 0.400 1 504 44 44 ALA CB C 19.511 0.400 1 505 44 44 ALA N N 121.785 0.400 1 506 45 45 ALA H H 8.522 0.020 1 507 45 45 ALA HA H 4.820 0.020 1 508 45 45 ALA HB H 1.441 0.020 1 509 45 45 ALA C C 177.128 0.400 1 510 45 45 ALA CA C 51.512 0.400 1 511 45 45 ALA CB C 19.306 0.400 1 512 45 45 ALA N N 125.014 0.400 1 513 46 46 VAL H H 8.358 0.020 1 514 46 46 VAL HA H 5.659 0.020 1 515 46 46 VAL HB H 1.950 0.020 1 516 46 46 VAL HG1 H 0.435 0.020 1 517 46 46 VAL HG2 H 0.322 0.020 1 518 46 46 VAL C C 177.199 0.400 1 519 46 46 VAL CA C 57.919 0.400 1 520 46 46 VAL CB C 36.362 0.400 1 521 46 46 VAL CG1 C 22.722 0.400 1 522 46 46 VAL CG2 C 18.348 0.400 1 523 46 46 VAL N N 109.774 0.400 1 524 47 47 THR H H 8.902 0.020 1 525 47 47 THR HA H 5.462 0.020 1 526 47 47 THR HB H 3.987 0.020 1 527 47 47 THR HG2 H 1.137 0.020 1 528 47 47 THR C C 173.405 0.400 1 529 47 47 THR CA C 60.139 0.400 1 530 47 47 THR CB C 71.233 0.400 1 531 47 47 THR CG2 C 20.825 0.400 1 532 47 47 THR N N 112.758 0.400 1 533 48 48 PHE H H 8.423 0.020 1 534 48 48 PHE HA H 5.099 0.020 1 535 48 48 PHE HB2 H 2.852 0.020 2 536 48 48 PHE HB3 H 2.846 0.020 2 537 48 48 PHE HD1 H 6.699 0.020 1 538 48 48 PHE HD2 H 6.699 0.020 1 539 48 48 PHE HE1 H 6.821 0.020 1 540 48 48 PHE HE2 H 6.821 0.020 1 541 48 48 PHE C C 172.231 0.400 1 542 48 48 PHE CA C 56.390 0.400 1 543 48 48 PHE CB C 41.169 0.400 1 544 48 48 PHE CD1 C 132.128 0.400 1 545 48 48 PHE CE1 C 129.653 0.400 1 546 48 48 PHE N N 115.866 0.400 1 547 49 49 GLU H H 8.622 0.020 1 548 49 49 GLU HA H 4.907 0.020 1 549 49 49 GLU HB2 H 0.230 0.020 1 550 49 49 GLU HB3 H 1.464 0.020 1 551 49 49 GLU HG2 H 1.993 0.020 2 552 49 49 GLU HG3 H 1.990 0.020 2 553 49 49 GLU CA C 51.497 0.400 1 554 49 49 GLU CB C 28.890 0.400 1 555 49 49 GLU CG C 33.757 0.400 1 556 49 49 GLU N N 117.484 0.400 1 557 50 50 PRO HA H 4.829 0.020 1 558 50 50 PRO HB2 H 2.331 0.020 2 559 50 50 PRO HB3 H 2.256 0.020 2 560 50 50 PRO HD2 H 4.032 0.020 2 561 50 50 PRO HD3 H 3.263 0.020 2 562 50 50 PRO HG2 H 2.142 0.020 2 563 50 50 PRO HG3 H 2.145 0.020 2 564 50 50 PRO C C 175.925 0.400 1 565 50 50 PRO CA C 62.593 0.400 1 566 50 50 PRO CB C 32.917 0.400 1 567 50 50 PRO CD C 50.532 0.400 1 568 50 50 PRO CG C 27.140 0.400 1 569 51 51 THR H H 7.621 0.020 1 570 51 51 THR HA H 4.742 0.020 1 571 51 51 THR HB H 4.433 0.020 1 572 51 51 THR HG2 H 1.029 0.020 1 573 51 51 THR C C 172.074 0.400 1 574 51 51 THR CA C 60.558 0.400 1 575 51 51 THR CB C 68.841 0.400 1 576 51 51 THR CG2 C 19.070 0.400 1 577 51 51 THR N N 112.909 0.400 1 578 52 52 THR H H 8.367 0.020 1 579 52 52 THR HA H 4.975 0.020 1 580 52 52 THR HB H 4.101 0.020 1 581 52 52 THR HG2 H 1.215 0.020 1 582 52 52 THR C C 173.047 0.400 1 583 52 52 THR CA C 60.794 0.400 1 584 52 52 THR CB C 71.210 0.400 1 585 52 52 THR CG2 C 21.237 0.400 1 586 52 52 THR N N 117.260 0.400 1 587 53 53 ASN H H 8.827 0.020 1 588 53 53 ASN HA H 4.756 0.020 1 589 53 53 ASN HB2 H 3.293 0.020 2 590 53 53 ASN HB3 H 3.021 0.020 2 591 53 53 ASN HD21 H 7.610 0.020 1 592 53 53 ASN HD22 H 6.282 0.020 1 593 53 53 ASN CA C 53.430 0.400 1 594 53 53 ASN CB C 38.660 0.400 1 595 53 53 ASN N N 122.737 0.400 1 596 53 53 ASN ND2 N 110.391 0.400 1 597 54 54 ASN HA H 4.420 0.020 1 598 54 54 ASN HB2 H 2.892 0.020 2 599 54 54 ASN HB3 H 2.813 0.020 2 600 54 54 ASN HD21 H 7.551 0.020 2 601 54 54 ASN HD22 H 6.848 0.020 2 602 54 54 ASN C C 176.154 0.400 1 603 54 54 ASN CA C 55.580 0.400 1 604 54 54 ASN CB C 36.917 0.400 1 605 54 54 ASN ND2 N 112.286 0.400 1 606 55 55 LYS H H 8.190 0.020 1 607 55 55 LYS HA H 4.225 0.020 1 608 55 55 LYS HB2 H 1.528 0.020 2 609 55 55 LYS HB3 H 1.524 0.020 2 610 55 55 LYS HD2 H 1.560 0.020 2 611 55 55 LYS HD3 H 1.559 0.020 2 612 55 55 LYS HE2 H 2.623 0.020 2 613 55 55 LYS HE3 H 2.588 0.020 2 614 55 55 LYS HG2 H 0.985 0.020 2 615 55 55 LYS HG3 H 0.706 0.020 2 616 55 55 LYS C C 176.154 0.400 1 617 55 55 LYS CA C 55.113 0.400 1 618 55 55 LYS CB C 31.703 0.400 1 619 55 55 LYS CD C 28.780 0.400 1 620 55 55 LYS CE C 41.780 0.400 1 621 55 55 LYS CG C 24.017 0.400 1 622 55 55 LYS N N 117.935 0.400 1 623 56 56 GLY H H 7.966 0.020 1 624 56 56 GLY HA2 H 4.496 0.020 2 625 56 56 GLY HA3 H 3.794 0.020 2 626 56 56 GLY C C 173.262 0.400 1 627 56 56 GLY CA C 44.177 0.400 1 628 56 56 GLY N N 108.898 0.400 1 629 57 57 LEU H H 8.716 0.020 1 630 57 57 LEU HA H 4.442 0.020 1 631 57 57 LEU HB2 H 2.242 0.020 1 632 57 57 LEU HB3 H 1.542 0.020 1 633 57 57 LEU HD1 H 0.979 0.020 2 634 57 57 LEU HD2 H 0.970 0.020 2 635 57 57 LEU HG H 1.947 0.020 1 636 57 57 LEU C C 178.488 0.400 1 637 57 57 LEU CA C 56.424 0.400 1 638 57 57 LEU CB C 42.582 0.400 1 639 57 57 LEU CD1 C 22.939 0.400 1 640 57 57 LEU CD2 C 22.874 0.400 1 641 57 57 LEU CG C 26.770 0.400 1 642 57 57 LEU N N 122.286 0.400 1 643 58 58 SER H H 9.033 0.020 1 644 58 58 SER HA H 5.696 0.020 1 645 58 58 SER HB2 H 3.657 0.020 1 646 58 58 SER HB3 H 3.890 0.020 1 647 58 58 SER C C 173.820 0.400 1 648 58 58 SER CA C 56.715 0.400 1 649 58 58 SER CB C 65.779 0.400 1 650 58 58 SER N N 117.913 0.400 1 651 59 59 ALA H H 8.775 0.020 1 652 59 59 ALA HA H 5.409 0.020 1 653 59 59 ALA HB H 0.805 0.020 1 654 59 59 ALA C C 174.966 0.400 1 655 59 59 ALA CA C 50.783 0.400 1 656 59 59 ALA CB C 23.985 0.400 1 657 59 59 ALA N N 125.556 0.400 1 658 60 60 TYR H H 9.347 0.020 1 659 60 60 TYR HA H 5.030 0.020 1 660 60 60 TYR HB2 H 3.329 0.020 2 661 60 60 TYR HB3 H 3.154 0.020 2 662 60 60 TYR HD1 H 7.071 0.020 1 663 60 60 TYR HD2 H 7.071 0.020 1 664 60 60 TYR HE1 H 6.782 0.020 1 665 60 60 TYR HE2 H 6.782 0.020 1 666 60 60 TYR C C 171.673 0.400 1 667 60 60 TYR CA C 55.484 0.400 1 668 60 60 TYR CB C 39.502 0.400 1 669 60 60 TYR CD1 C 133.311 0.400 1 670 60 60 TYR CE1 C 118.080 0.400 1 671 60 60 TYR N N 118.946 0.400 1 672 61 61 ALA H H 9.176 0.020 1 673 61 61 ALA HA H 4.116 0.020 1 674 61 61 ALA HB H 1.278 0.020 1 675 61 61 ALA C C 175.825 0.400 1 676 61 61 ALA CA C 52.809 0.400 1 677 61 61 ALA CB C 16.597 0.400 1 678 61 61 ALA N N 124.113 0.400 1 679 62 62 VAL H H 7.968 0.020 1 680 62 62 VAL HA H 4.300 0.020 1 681 62 62 VAL HB H 1.870 0.020 1 682 62 62 VAL HG1 H 0.300 0.020 1 683 62 62 VAL HG2 H 0.461 0.020 1 684 62 62 VAL C C 175.395 0.400 1 685 62 62 VAL CA C 62.252 0.400 1 686 62 62 VAL CB C 31.435 0.400 1 687 62 62 VAL CG1 C 20.567 0.400 1 688 62 62 VAL CG2 C 20.373 0.400 1 689 62 62 VAL N N 116.561 0.400 1 690 63 63 LYS H H 9.208 0.020 1 691 63 63 LYS HA H 4.633 0.020 1 692 63 63 LYS HB2 H 1.720 0.020 2 693 63 63 LYS HB3 H 1.539 0.020 2 694 63 63 LYS HD2 H 1.610 0.020 2 695 63 63 LYS HD3 H 1.610 0.020 2 696 63 63 LYS HE2 H 2.823 0.020 2 697 63 63 LYS HE3 H 2.823 0.020 2 698 63 63 LYS HG2 H 1.215 0.020 2 699 63 63 LYS HG3 H 1.212 0.020 2 700 63 63 LYS C C 175.238 0.400 1 701 63 63 LYS CA C 54.729 0.400 1 702 63 63 LYS CB C 34.859 0.400 1 703 63 63 LYS CD C 28.780 0.400 1 704 63 63 LYS CE C 41.780 0.400 1 705 63 63 LYS CG C 24.910 0.400 1 706 63 63 LYS N N 128.892 0.400 1 707 64 64 VAL H H 9.588 0.020 1 708 64 64 VAL HA H 4.345 0.020 1 709 64 64 VAL HB H 1.751 0.020 1 710 64 64 VAL HG1 H 0.826 0.020 1 711 64 64 VAL HG2 H 0.376 0.020 1 712 64 64 VAL C C 176.856 0.400 1 713 64 64 VAL CA C 62.563 0.400 1 714 64 64 VAL CB C 30.916 0.400 1 715 64 64 VAL CG1 C 21.257 0.400 1 716 64 64 VAL CG2 C 20.557 0.400 1 717 64 64 VAL N N 126.595 0.400 1 718 65 65 VAL H H 8.597 0.020 1 719 65 65 VAL HA H 4.370 0.020 1 720 65 65 VAL HB H 1.973 0.020 1 721 65 65 VAL HG1 H 0.840 0.020 1 722 65 65 VAL HG2 H 0.759 0.020 1 723 65 65 VAL CA C 62.480 0.400 1 724 65 65 VAL CB C 32.436 0.400 1 725 65 65 VAL CG1 C 20.786 0.400 1 726 65 65 VAL CG2 C 19.569 0.400 1 727 65 65 VAL N N 127.945 0.400 1 728 66 66 PRO HA H 4.385 0.020 1 729 66 66 PRO HB2 H 2.213 0.020 2 730 66 66 PRO HB3 H 1.849 0.020 2 731 66 66 PRO HD2 H 3.799 0.020 2 732 66 66 PRO HD3 H 3.589 0.020 2 733 66 66 PRO HG2 H 1.972 0.020 2 734 66 66 PRO HG3 H 1.868 0.020 2 735 66 66 PRO C C 176.627 0.400 1 736 66 66 PRO CA C 62.511 0.400 1 737 66 66 PRO CB C 31.875 0.400 1 738 66 66 PRO CD C 50.280 0.400 1 739 66 66 PRO CG C 27.140 0.400 1 740 67 67 LEU H H 8.236 0.020 1 741 67 67 LEU HA H 4.181 0.020 1 742 67 67 LEU HB2 H 1.550 0.020 2 743 67 67 LEU HB3 H 1.496 0.020 2 744 67 67 LEU HD1 H 0.884 0.020 1 745 67 67 LEU HD2 H 0.838 0.020 1 746 67 67 LEU HG H 1.561 0.020 1 747 67 67 LEU C C 177.357 0.400 1 748 67 67 LEU CA C 55.352 0.400 1 749 67 67 LEU CB C 42.355 0.400 1 750 67 67 LEU CD1 C 24.730 0.400 1 751 67 67 LEU CD2 C 23.866 0.400 1 752 67 67 LEU CG C 26.770 0.400 1 753 67 67 LEU N N 122.691 0.400 1 754 68 68 GLU H H 8.432 0.020 1 755 68 68 GLU HA H 4.184 0.020 1 756 68 68 GLU HB2 H 1.877 0.020 2 757 68 68 GLU HB3 H 1.825 0.020 2 758 68 68 GLU HG2 H 2.137 0.020 2 759 68 68 GLU HG3 H 2.133 0.020 2 760 68 68 GLU C C 176.054 0.400 1 761 68 68 GLU CA C 56.250 0.400 1 762 68 68 GLU CB C 30.077 0.400 1 763 68 68 GLU CG C 35.950 0.400 1 764 68 68 GLU N N 121.298 0.400 1 765 69 69 HIS H H 8.303 0.020 1 766 69 69 HIS HA H 4.517 0.020 1 767 69 69 HIS HB2 H 3.017 0.020 2 768 69 69 HIS HB3 H 3.082 0.020 2 769 69 69 HIS HD2 H 7.080 0.020 1 770 69 69 HIS HE1 H 8.080 0.020 1 771 69 69 HIS C C 173.863 0.400 1 772 69 69 HIS CA C 55.663 0.400 1 773 69 69 HIS CB C 29.904 0.400 1 774 69 69 HIS CD2 C 119.840 0.400 1 775 69 69 HIS CE1 C 136.050 0.400 1 776 69 69 HIS N N 119.922 0.400 1 stop_ save_