data_18331 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N assignments of the holo-acyl carrier protein of Pseudomonas aeruginosa ; _BMRB_accession_number 18331 _BMRB_flat_file_name bmr18331.str _Entry_type original _Submission_date 2012-03-15 _Accession_date 2012-03-15 _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 Duggan Brendan M. . 2 Roca Amancio . . 3 Zhang Yong-Mei . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 453 "13C chemical shifts" 338 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-24 update BMRB 'update entry citation' 2012-09-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N assignments of the holo-acyl carrier protein of Pseudomonas aeruginosa.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22843382 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Duggan Brendan M. . 2 Roca Amancio . . 3 Zhang Yong-Mei . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 225 _Page_last 228 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MS1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PaAcpP $PaAcpP stop_ _System_molecular_weight 8726.573 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PaAcpP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PaAcpP _Molecular_mass 9008.8515 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; GSHMSTIEERVKKIVAEQLG VKEEEVTNSASFVEDLGADS LDTVELVMALEEEFETEIPD EKAEKITTVQEAIDYIVAHQ Q ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 SER 6 THR 7 ILE 8 GLU 9 GLU 10 ARG 11 VAL 12 LYS 13 LYS 14 ILE 15 VAL 16 ALA 17 GLU 18 GLN 19 LEU 20 GLY 21 VAL 22 LYS 23 GLU 24 GLU 25 GLU 26 VAL 27 THR 28 ASN 29 SER 30 ALA 31 SER 32 PHE 33 VAL 34 GLU 35 ASP 36 LEU 37 GLY 38 ALA 39 ASP 40 SER 41 LEU 42 ASP 43 THR 44 VAL 45 GLU 46 LEU 47 VAL 48 MET 49 ALA 50 LEU 51 GLU 52 GLU 53 GLU 54 PHE 55 GLU 56 THR 57 GLU 58 ILE 59 PRO 60 ASP 61 GLU 62 LYS 63 ALA 64 GLU 65 LYS 66 ILE 67 THR 68 THR 69 VAL 70 GLN 71 GLU 72 ALA 73 ILE 74 ASP 75 TYR 76 ILE 77 VAL 78 ALA 79 HIS 80 GLN 81 GLN 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 BMRB 18821 ApoAcpP 100.00 81 100.00 100.00 1.27e-47 DBJ BAK90915 "acyl carrier protein [Pseudomonas aeruginosa NCGM2.S1]" 96.30 78 100.00 100.00 1.25e-44 DBJ BAP22431 "acyl carrier protein [Pseudomonas aeruginosa]" 96.30 78 100.00 100.00 1.25e-44 DBJ BAP50057 "acyl carrier protein [Pseudomonas aeruginosa]" 96.30 78 100.00 100.00 1.25e-44 DBJ BAQ38943 "acyl carrier protein [Pseudomonas aeruginosa]" 96.30 78 100.00 100.00 1.25e-44 DBJ BAR67004 "acyl carrier protein 1 [Pseudomonas aeruginosa]" 96.30 78 100.00 100.00 1.25e-44 EMBL CAW26824 "acyl carrier protein [Pseudomonas aeruginosa LESB58]" 96.30 78 100.00 100.00 1.25e-44 EMBL CCQ85094 "Acyl carrier protein [Pseudomonas aeruginosa 18A]" 96.30 78 100.00 100.00 1.25e-44 EMBL CDF85073 "hypothetical protein PKB_3735 [Pseudomonas knackmussii B13]" 96.30 78 98.72 100.00 4.77e-44 EMBL CDH70383 "hypothetical protein P38_2101 [Pseudomonas aeruginosa MH38]" 96.30 78 100.00 100.00 1.25e-44 EMBL CDH76426 "hypothetical protein PAMH27_2021 [Pseudomonas aeruginosa MH27]" 96.30 78 100.00 100.00 1.25e-44 GB AAB94392 "acyl carrier protein [Pseudomonas aeruginosa PAO1]" 96.30 78 98.72 98.72 3.17e-43 GB AAG06354 "acyl carrier protein [Pseudomonas aeruginosa PAO1]" 96.30 78 100.00 100.00 1.25e-44 GB ABJ12204 "acyl carrier protein [Pseudomonas aeruginosa UCBPP-PA14]" 96.30 78 100.00 100.00 1.25e-44 GB ABR81030 "acyl carrier protein [Pseudomonas aeruginosa PA7]" 96.30 78 100.00 100.00 1.25e-44 GB AEO74481 "acyl carrier protein [Pseudomonas aeruginosa M18]" 96.30 78 100.00 100.00 1.25e-44 REF NP_251656 "acyl carrier protein [Pseudomonas aeruginosa PAO1]" 96.30 78 100.00 100.00 1.25e-44 REF WP_003091135 "MULTISPECIES: acyl carrier protein [Pseudomonas]" 96.30 78 100.00 100.00 1.25e-44 REF WP_007160597 "MULTISPECIES: acyl carrier protein [Pseudomonas]" 96.30 78 98.72 100.00 4.77e-44 REF WP_015477931 "MULTISPECIES: acyl carrier protein [Pseudomonas]" 95.06 78 98.70 100.00 2.81e-43 SP O54439 "RecName: Full=Acyl carrier protein 1; Short=ACP 1" 96.30 78 100.00 100.00 1.25e-44 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $PaAcpP 'Pseudomonas aeruginosa' 287 Bacteria . Pseudomonas aeruginosa AcpP stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Cell_line _Vector_name $PaAcpP 'recombinant technology' 'Escherichia coli' Escherichia coli . 'BL21 (DE3)' pET-14b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-labelled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PaAcpP 2.0 mM '[U-99% 15N]' 'sodium phosphate' 50.0 mM 'natural abundance' 'sodium chloride' 50.0 mM 'natural abundance' H2O 5 % 'natural abundance' D2O 95 % 'natural abundance' stop_ save_ save_13C-15N-labelled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PaAcpP 2.0 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50.0 mM 'natural abundance' 'sodium chloride' 50.0 mM 'natural abundance' H2O 5 % 'natural abundance' D2O 95 % 'natural abundance' stop_ save_ save_13C-15N_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PaAcpP 2.0 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50.0 mM 'natural abundance' 'sodium chloride' 50.0 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task assignment stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Shen Yang' . http://spin.niddk.nih.gov/bax/software/TALOS/ stop_ loop_ _Task 'secondary structure prediction' stop_ _Details . save_ save_TopSpin _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address Bruker ; Bruker BioSpin Corporation 15 Fortune Drive Billerica, MA 01821 ; http://www.bruker-biospin.com stop_ loop_ _Task acquisition stop_ _Details . save_ save_nmrPipe _Saveframe_category software _Name NMRPipe _Version 2011 loop_ _Vendor _Address _Electronic_address 'Frank Delaglio' . http://spin.niddk.nih.gov/bax/software/NMRPipe stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC/HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $15N-labelled save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C-15N-labelled save_ save_cbcaconh_({CA|Cca}coNH)_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'cbcaconh ({CA|Cca}coNH)' _Sample_label $13C-15N-labelled save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C-15N-labelled save_ save_hCCconh_(C_ccoNH.TOCSY)_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'hCCconh (C_ccoNH.TOCSY)' _Sample_label $13C-15N-labelled save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N-labelled save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $13C-15N-labelled save_ save_2D_1H-13C_HSQC/HMQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label $13C-15N_D2O save_ save_hbCBcgcdHD_9 _Saveframe_category NMR_applied_experiment _Experiment_name hbCBcgcdHD _Sample_label $13C-15N_D2O save_ save_HMBC-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name HMBC-HSQC _Sample_label $13C-15N_D2O save_ ####################### # Sample conditions # ####################### save_CondSet1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.050 . M pH 7.000 . pH pressure 1.000 . atm temperature 298.000 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 external indirect . . . 1 DSS N 15 'methyl protons' ppm 0.00 na 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '3D HNCACB' 'cbcaconh ({CA|Cca}coNH)' '3D HNCO' 'hCCconh (C_ccoNH.TOCSY)' '3D 1H-15N NOESY' '3D H(CCO)NH' '2D 1H-13C HSQC/HMQC' hbCBcgcdHD HMBC-HSQC stop_ loop_ _Sample_label $15N-labelled $13C-15N-labelled $13C-15N_D2O stop_ _Sample_conditions_label $CondSet1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PaAcpP _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 3 3 HIS HA H 4.639 0.02 1 2 3 3 HIS HB2 H 3.147 0.02 2 3 3 3 HIS HB3 H 3.038 0.02 2 4 3 3 HIS C C 174.963 0.1 1 5 3 3 HIS CA C 55.973 0.085 1 6 3 3 HIS CB C 29.592 0.026 1 7 4 4 MET H H 8.354 0.01 1 8 4 4 MET HA H 4.375 0.0 1 9 4 4 MET HB2 H 2.075 0.02 2 10 4 4 MET HB3 H 1.982 0.02 2 11 4 4 MET HG2 H 2.484 0.005 2 12 4 4 MET HG3 H 2.550 0.011 2 13 4 4 MET HE H 1.996 0.004 1 14 4 4 MET C C 176.549 0.1 1 15 4 4 MET CA C 56.199 0.103 1 16 4 4 MET CB C 32.220 0.129 1 17 4 4 MET CG C 32.110 0.022 1 18 4 4 MET CE C 16.812 0.1 1 19 4 4 MET N N 120.768 0.159 1 20 5 5 SER H H 8.148 0.001 1 21 5 5 SER HA H 4.526 0.004 1 22 5 5 SER HB2 H 3.809 0.006 2 23 5 5 SER HB3 H 3.868 0.006 2 24 5 5 SER C C 174.850 0.1 1 25 5 5 SER CA C 58.994 0.025 1 26 5 5 SER CB C 64.017 0.027 1 27 5 5 SER N N 116.119 0.036 1 28 6 6 THR H H 8.264 0.002 1 29 6 6 THR HA H 4.412 0.006 1 30 6 6 THR HB H 4.565 0.004 1 31 6 6 THR HG2 H 1.259 0.003 1 32 6 6 THR C C 175.514 0.1 1 33 6 6 THR CA C 61.989 0.072 1 34 6 6 THR CB C 70.732 0.074 1 35 6 6 THR CG2 C 21.921 0.028 1 36 6 6 THR N N 114.328 0.064 1 37 7 7 ILE H H 8.350 0.002 1 38 7 7 ILE HA H 3.708 0.003 1 39 7 7 ILE HB H 1.795 0.009 1 40 7 7 ILE HG12 H 1.219 0.008 2 41 7 7 ILE HG13 H 1.708 0.02 2 42 7 7 ILE HG2 H 0.627 0.004 1 43 7 7 ILE HD1 H 0.805 0.02 1 44 7 7 ILE C C 177.433 0.1 1 45 7 7 ILE CA C 65.953 0.081 1 46 7 7 ILE CB C 37.185 0.039 1 47 7 7 ILE CG1 C 29.152 0.075 1 48 7 7 ILE CG2 C 18.016 0.063 1 49 7 7 ILE CD1 C 12.950 0.1 1 50 7 7 ILE N N 121.714 0.016 1 51 8 8 GLU H H 8.543 0.003 1 52 8 8 GLU HA H 3.629 0.007 1 53 8 8 GLU HB2 H 1.966 0.02 2 54 8 8 GLU HB3 H 2.092 0.02 2 55 8 8 GLU HG2 H 2.262 0.02 2 56 8 8 GLU HG3 H 2.373 0.02 2 57 8 8 GLU C C 179.698 0.1 1 58 8 8 GLU CA C 60.257 0.077 1 59 8 8 GLU CB C 29.724 0.07 1 60 8 8 GLU CG C 36.351 0.1 1 61 8 8 GLU N N 118.544 0.043 1 62 9 9 GLU H H 7.815 0.009 1 63 9 9 GLU HA H 3.830 0.007 1 64 9 9 GLU HB2 H 2.013 0.02 2 65 9 9 GLU HB3 H 2.225 0.02 2 66 9 9 GLU HG2 H 2.289 0.02 2 67 9 9 GLU HG3 H 2.286 0.003 2 68 9 9 GLU C C 179.449 0.1 1 69 9 9 GLU CA C 59.692 0.1 1 70 9 9 GLU CB C 29.719 0.1 1 71 9 9 GLU CG C 36.947 0.1 1 72 9 9 GLU N N 117.261 0.085 1 73 10 10 ARG H H 8.278 0.017 1 74 10 10 ARG HA H 3.951 0.003 1 75 10 10 ARG HB2 H 2.021 0.02 2 76 10 10 ARG HB3 H 1.896 0.001 2 77 10 10 ARG HG2 H 1.882 0.012 2 78 10 10 ARG HG3 H 1.629 0.02 2 79 10 10 ARG HD2 H 2.882 0.02 2 80 10 10 ARG HD3 H 3.159 0.003 2 81 10 10 ARG HE H 7.335 0.02 1 82 10 10 ARG C C 179.056 0.1 1 83 10 10 ARG CA C 59.512 0.1 1 84 10 10 ARG CB C 32.193 0.1 1 85 10 10 ARG CG C 27.197 0.053 1 86 10 10 ARG CD C 44.557 0.013 1 87 10 10 ARG N N 119.345 0.1 1 88 10 10 ARG NE N 83.940 0.002 1 89 11 11 VAL H H 8.912 0.002 1 90 11 11 VAL HA H 3.531 0.01 1 91 11 11 VAL HB H 2.062 0.007 1 92 11 11 VAL HG1 H 0.818 0.02 2 93 11 11 VAL HG2 H 0.914 0.006 2 94 11 11 VAL C C 177.532 0.1 1 95 11 11 VAL CA C 67.679 0.056 1 96 11 11 VAL CB C 31.485 0.051 1 97 11 11 VAL CG1 C 24.327 0.1 2 98 11 11 VAL CG2 C 21.589 0.1 2 99 11 11 VAL N N 119.053 0.006 1 100 12 12 LYS H H 8.056 0.014 1 101 12 12 LYS HA H 3.619 0.003 1 102 12 12 LYS HB2 H 1.887 0.009 2 103 12 12 LYS HB3 H 1.733 0.02 2 104 12 12 LYS HG2 H 1.026 0.02 1 105 12 12 LYS HG3 H 1.026 0.02 1 106 12 12 LYS HD2 H 1.600 0.02 1 107 12 12 LYS HD3 H 1.600 0.02 1 108 12 12 LYS HE2 H 2.672 0.012 1 109 12 12 LYS HE3 H 2.672 0.012 1 110 12 12 LYS C C 177.901 0.1 1 111 12 12 LYS CA C 61.910 0.1 1 112 12 12 LYS CB C 32.311 0.08 1 113 12 12 LYS CG C 27.549 0.1 1 114 12 12 LYS CD C 29.766 0.1 1 115 12 12 LYS CE C 42.546 0.1 1 116 12 12 LYS N N 117.251 0.076 1 117 13 13 LYS H H 7.764 0.009 1 118 13 13 LYS HA H 3.903 0.004 1 119 13 13 LYS HB2 H 1.860 0.013 2 120 13 13 LYS HB3 H 1.847 0.02 2 121 13 13 LYS HG2 H 1.304 0.02 2 122 13 13 LYS HG3 H 1.442 0.003 2 123 13 13 LYS HD2 H 1.571 0.02 1 124 13 13 LYS HD3 H 1.571 0.02 1 125 13 13 LYS HE2 H 2.872 0.02 1 126 13 13 LYS HE3 H 2.872 0.02 1 127 13 13 LYS C C 178.503 0.1 1 128 13 13 LYS CA C 59.720 0.1 1 129 13 13 LYS CB C 32.514 0.1 1 130 13 13 LYS CG C 24.870 0.013 1 131 13 13 LYS CD C 29.132 0.1 1 132 13 13 LYS CE C 42.027 0.1 1 133 13 13 LYS N N 118.546 0.002 1 134 14 14 ILE H H 7.589 0.005 1 135 14 14 ILE HA H 3.783 0.015 1 136 14 14 ILE HB H 1.993 0.009 1 137 14 14 ILE HG12 H 1.382 0.014 2 138 14 14 ILE HG13 H 1.459 0.003 2 139 14 14 ILE HG2 H 0.752 0.012 1 140 14 14 ILE HD1 H 0.519 0.004 1 141 14 14 ILE C C 178.188 0.1 1 142 14 14 ILE CA C 63.939 0.049 1 143 14 14 ILE CB C 37.330 0.053 1 144 14 14 ILE CG1 C 29.212 0.065 1 145 14 14 ILE CG2 C 18.018 0.019 1 146 14 14 ILE CD1 C 12.551 0.045 1 147 14 14 ILE N N 119.671 0.1 1 148 15 15 VAL H H 8.445 0.003 1 149 15 15 VAL HA H 3.246 0.003 1 150 15 15 VAL HB H 2.150 0.005 1 151 15 15 VAL HG1 H 0.794 0.005 2 152 15 15 VAL HG2 H 1.006 0.009 2 153 15 15 VAL C C 176.871 0.1 1 154 15 15 VAL CA C 67.087 0.096 1 155 15 15 VAL CB C 31.474 0.084 1 156 15 15 VAL CG1 C 22.917 0.085 2 157 15 15 VAL CG2 C 23.230 0.1 2 158 15 15 VAL N N 119.492 0.012 1 159 16 16 ALA H H 8.138 0.005 1 160 16 16 ALA HA H 3.804 0.002 1 161 16 16 ALA HB H 1.427 0.006 1 162 16 16 ALA C C 179.956 0.1 1 163 16 16 ALA CA C 55.594 0.062 1 164 16 16 ALA CB C 18.021 0.068 1 165 16 16 ALA N N 120.194 0.007 1 166 17 17 GLU H H 8.022 0.006 1 167 17 17 GLU HA H 3.942 0.002 1 168 17 17 GLU HB2 H 1.955 0.001 2 169 17 17 GLU HB3 H 2.095 0.001 2 170 17 17 GLU HG2 H 2.388 0.02 2 171 17 17 GLU HG3 H 2.211 0.02 2 172 17 17 GLU C C 179.707 0.1 1 173 17 17 GLU CA C 58.819 0.049 1 174 17 17 GLU CB C 29.659 0.081 1 175 17 17 GLU CG C 36.184 0.1 1 176 17 17 GLU N N 115.986 0.026 1 177 18 18 GLN H H 8.522 0.006 1 178 18 18 GLN HA H 3.826 0.005 1 179 18 18 GLN HB2 H 2.087 0.003 2 180 18 18 GLN HB3 H 1.994 0.005 2 181 18 18 GLN HG2 H 2.344 0.006 2 182 18 18 GLN HG3 H 2.338 0.005 2 183 18 18 GLN HE21 H 7.871 0.005 1 184 18 18 GLN HE22 H 6.949 0.002 1 185 18 18 GLN C C 177.488 0.1 1 186 18 18 GLN CA C 57.920 0.065 1 187 18 18 GLN CB C 28.349 0.065 1 188 18 18 GLN CG C 34.300 0.058 1 189 18 18 GLN CD C 177.794 0.1 1 190 18 18 GLN N N 117.289 0.031 1 191 18 18 GLN NE2 N 113.595 0.058 1 192 19 19 LEU H H 8.022 0.003 1 193 19 19 LEU HA H 4.385 0.006 1 194 19 19 LEU HB2 H 1.584 0.004 2 195 19 19 LEU HB3 H 1.715 0.002 2 196 19 19 LEU HG H 1.720 0.02 1 197 19 19 LEU HD1 H 0.644 0.007 2 198 19 19 LEU HD2 H 0.807 0.002 2 199 19 19 LEU C C 177.270 0.1 1 200 19 19 LEU CA C 54.320 0.029 1 201 19 19 LEU CB C 40.885 0.012 1 202 19 19 LEU CG C 27.180 0.1 1 203 19 19 LEU CD1 C 22.285 0.054 2 204 19 19 LEU CD2 C 27.233 0.1 2 205 19 19 LEU N N 112.941 0.031 1 206 20 20 GLY H H 7.711 0.002 1 207 20 20 GLY HA2 H 3.811 0.02 2 208 20 20 GLY HA3 H 3.857 0.008 2 209 20 20 GLY C C 175.006 0.1 1 210 20 20 GLY CA C 47.134 0.049 1 211 20 20 GLY N N 109.735 0.052 1 212 21 21 VAL H H 7.560 0.008 1 213 21 21 VAL HA H 4.547 0.004 1 214 21 21 VAL HB H 2.125 0.003 1 215 21 21 VAL HG1 H 0.633 0.004 2 216 21 21 VAL HG2 H 0.808 0.002 2 217 21 21 VAL C C 174.747 0.1 1 218 21 21 VAL CA C 58.689 0.057 1 219 21 21 VAL CB C 33.869 0.049 1 220 21 21 VAL CG1 C 19.625 0.062 2 221 21 21 VAL CG2 C 21.623 0.1 2 222 21 21 VAL N N 112.664 0.065 1 223 22 22 LYS H H 8.332 0.006 1 224 22 22 LYS HA H 4.176 0.009 1 225 22 22 LYS HB2 H 1.568 0.008 2 226 22 22 LYS HB3 H 1.942 0.002 2 227 22 22 LYS HG2 H 1.510 0.007 2 228 22 22 LYS HG3 H 1.416 0.002 2 229 22 22 LYS HD2 H 1.606 0.007 1 230 22 22 LYS HD3 H 1.606 0.007 1 231 22 22 LYS HE2 H 2.917 0.004 2 232 22 22 LYS HE3 H 2.917 0.004 2 233 22 22 LYS C C 178.828 0.1 1 234 22 22 LYS CA C 56.293 0.034 1 235 22 22 LYS CB C 32.568 0.05 1 236 22 22 LYS CG C 25.101 0.012 1 237 22 22 LYS CD C 28.871 0.04 1 238 22 22 LYS CE C 42.036 0.023 1 239 22 22 LYS N N 120.609 0.025 1 240 23 23 GLU H H 8.959 0.005 1 241 23 23 GLU HA H 3.619 0.003 1 242 23 23 GLU HB2 H 1.910 0.005 2 243 23 23 GLU HB3 H 1.905 0.02 2 244 23 23 GLU HG2 H 2.141 0.004 2 245 23 23 GLU HG3 H 2.141 0.003 2 246 23 23 GLU C C 179.113 0.1 1 247 23 23 GLU CA C 60.911 0.054 1 248 23 23 GLU CB C 29.378 0.036 1 249 23 23 GLU CG C 36.784 0.015 1 250 23 23 GLU N N 123.659 0.031 1 251 24 24 GLU H H 9.223 0.008 1 252 24 24 GLU HA H 4.040 0.001 1 253 24 24 GLU HB2 H 1.937 0.005 2 254 24 24 GLU HB3 H 1.944 0.02 2 255 24 24 GLU HG2 H 2.177 0.001 1 256 24 24 GLU HG3 H 2.177 0.001 1 257 24 24 GLU C C 177.270 0.1 1 258 24 24 GLU CA C 58.566 0.036 1 259 24 24 GLU CB C 28.555 0.051 1 260 24 24 GLU CG C 36.185 0.018 1 261 24 24 GLU N N 116.021 0.017 1 262 25 25 GLU H H 7.740 0.003 1 263 25 25 GLU HA H 4.142 0.005 1 264 25 25 GLU HB2 H 2.075 0.004 2 265 25 25 GLU HB3 H 2.074 0.004 2 266 25 25 GLU HG2 H 2.167 0.007 1 267 25 25 GLU HG3 H 2.167 0.007 1 268 25 25 GLU C C 176.051 0.1 1 269 25 25 GLU CA C 56.428 0.054 1 270 25 25 GLU CB C 29.735 0.079 1 271 25 25 GLU CG C 37.374 0.01 1 272 25 25 GLU N N 117.104 0.039 1 273 26 26 VAL H H 7.488 0.003 1 274 26 26 VAL HA H 3.673 0.005 1 275 26 26 VAL HB H 2.280 0.013 1 276 26 26 VAL HG1 H 0.812 0.002 2 277 26 26 VAL HG2 H 0.903 0.006 2 278 26 26 VAL C C 174.413 0.1 1 279 26 26 VAL CA C 62.980 0.085 1 280 26 26 VAL CB C 30.321 0.042 1 281 26 26 VAL CG1 C 21.866 0.1 2 282 26 26 VAL CG2 C 23.822 0.1 2 283 26 26 VAL N N 121.482 0.04 1 284 27 27 THR H H 7.126 0.006 1 285 27 27 THR HA H 4.497 0.003 1 286 27 27 THR HB H 4.366 0.002 1 287 27 27 THR HG2 H 1.091 0.002 1 288 27 27 THR C C 175.298 0.1 1 289 27 27 THR CA C 59.728 0.079 1 290 27 27 THR CB C 70.434 0.064 1 291 27 27 THR CG2 C 21.775 0.009 1 292 27 27 THR N N 116.230 0.041 1 293 28 28 ASN H H 8.560 0.002 1 294 28 28 ASN HA H 3.858 0.02 1 295 28 28 ASN HB2 H 2.901 0.02 2 296 28 28 ASN HB3 H 2.600 0.02 2 297 28 28 ASN HD21 H 7.075 0.005 1 298 28 28 ASN HD22 H 7.634 0.001 1 299 28 28 ASN C C 175.156 0.1 1 300 28 28 ASN CA C 57.604 0.037 1 301 28 28 ASN CB C 36.413 0.026 1 302 28 28 ASN CG C 176.632 0.014 1 303 28 28 ASN N N 118.803 0.044 1 304 28 28 ASN ND2 N 111.436 0.011 1 305 29 29 SER H H 7.672 0.002 1 306 29 29 SER HA H 4.292 0.004 1 307 29 29 SER HB2 H 3.909 0.005 2 308 29 29 SER HB3 H 3.693 0.005 2 309 29 29 SER C C 174.015 0.1 1 310 29 29 SER CA C 57.985 0.067 1 311 29 29 SER CB C 63.725 0.076 1 312 29 29 SER N N 107.953 0.003 1 313 30 30 ALA H H 7.177 0.001 1 314 30 30 ALA HA H 4.063 0.008 1 315 30 30 ALA HB H 1.302 0.001 1 316 30 30 ALA C C 176.551 0.1 1 317 30 30 ALA CA C 52.911 0.043 1 318 30 30 ALA CB C 18.245 0.05 1 319 30 30 ALA N N 124.653 0.027 1 320 31 31 SER H H 9.757 0.002 1 321 31 31 SER HA H 4.705 0.008 1 322 31 31 SER HB2 H 3.761 0.008 2 323 31 31 SER HB3 H 3.904 0.02 2 324 31 31 SER C C 177.501 0.1 1 325 31 31 SER CA C 55.842 0.024 1 326 31 31 SER CB C 63.664 0.046 1 327 31 31 SER N N 116.828 0.034 1 328 32 32 PHE H H 7.557 0.003 1 329 32 32 PHE HA H 4.111 0.006 1 330 32 32 PHE HB2 H 2.891 0.004 2 331 32 32 PHE HB3 H 2.947 0.013 2 332 32 32 PHE HD1 H 6.949 0.003 3 333 32 32 PHE HD2 H 6.949 0.003 3 334 32 32 PHE HE1 H 6.643 0.002 3 335 32 32 PHE HE2 H 6.643 0.002 3 336 32 32 PHE C C 176.231 0.1 1 337 32 32 PHE CA C 60.267 0.065 1 338 32 32 PHE CB C 37.239 0.021 1 339 32 32 PHE N N 126.427 0.035 1 340 33 33 VAL H H 8.688 0.005 1 341 33 33 VAL HA H 4.098 0.004 1 342 33 33 VAL HB H 1.920 0.006 1 343 33 33 VAL HG1 H 0.856 0.001 2 344 33 33 VAL HG2 H 0.913 0.003 2 345 33 33 VAL C C 178.756 0.1 1 346 33 33 VAL CA C 65.117 0.078 1 347 33 33 VAL CB C 32.512 0.07 1 348 33 33 VAL CG1 C 20.398 0.076 2 349 33 33 VAL CG2 C 21.531 0.1 2 350 33 33 VAL N N 116.444 0.025 1 351 34 34 GLU H H 8.137 0.003 1 352 34 34 GLU HA H 3.959 0.007 1 353 34 34 GLU HB2 H 1.830 0.001 2 354 34 34 GLU HB3 H 1.936 0.022 2 355 34 34 GLU HG2 H 2.235 0.006 2 356 34 34 GLU HG3 H 2.235 0.02 2 357 34 34 GLU C C 177.535 0.1 1 358 34 34 GLU CA C 60.102 0.066 1 359 34 34 GLU CB C 29.454 0.046 1 360 34 34 GLU CG C 36.764 0.041 1 361 34 34 GLU N N 116.354 0.07 1 362 35 35 ASP H H 7.818 0.001 1 363 35 35 ASP HA H 4.912 0.004 1 364 35 35 ASP HB2 H 2.659 0.001 2 365 35 35 ASP HB3 H 3.054 0.004 2 366 35 35 ASP C C 177.607 0.1 1 367 35 35 ASP CA C 56.266 0.083 1 368 35 35 ASP CB C 42.119 0.029 1 369 35 35 ASP N N 113.628 0.052 1 370 36 36 LEU H H 7.157 0.002 1 371 36 36 LEU HA H 4.516 0.001 1 372 36 36 LEU HB2 H 1.629 0.004 2 373 36 36 LEU HB3 H 2.259 0.005 2 374 36 36 LEU HG H 1.440 0.02 1 375 36 36 LEU HD1 H 0.733 0.017 2 376 36 36 LEU HD2 H 0.723 0.018 2 377 36 36 LEU C C 176.980 0.1 1 378 36 36 LEU CA C 54.499 0.043 1 379 36 36 LEU CB C 42.146 0.038 1 380 36 36 LEU CG C 26.666 0.1 1 381 36 36 LEU CD1 C 22.290 0.012 2 382 36 36 LEU CD2 C 26.752 0.1 2 383 36 36 LEU N N 115.419 0.04 1 384 37 37 GLY H H 7.236 0.001 1 385 37 37 GLY HA2 H 3.799 0.008 2 386 37 37 GLY HA3 H 3.848 0.02 2 387 37 37 GLY C C 174.398 0.1 1 388 37 37 GLY CA C 46.679 0.035 1 389 37 37 GLY N N 106.550 0.159 1 390 38 38 ALA H H 8.495 0.001 1 391 38 38 ALA HA H 4.417 0.004 1 392 38 38 ALA HB H 1.116 0.004 1 393 38 38 ALA C C 177.389 0.1 1 394 38 38 ALA CA C 52.519 0.072 1 395 38 38 ALA CB C 20.072 0.052 1 396 38 38 ALA N N 122.935 0.065 1 397 39 39 ASP H H 9.112 0.004 1 398 39 39 ASP HA H 4.861 0.007 1 399 39 39 ASP HB2 H 2.707 0.004 2 400 39 39 ASP HB3 H 3.127 0.009 2 401 39 39 ASP C C 177.287 0.1 1 402 39 39 ASP CA C 51.775 0.098 1 403 39 39 ASP CB C 41.854 0.051 1 404 39 39 ASP N N 121.972 0.078 1 405 40 40 SER H H 8.546 0.005 1 406 40 40 SER HA H 4.228 0.005 1 407 40 40 SER HB2 H 4.106 0.003 2 408 40 40 SER HB3 H 4.047 0.001 2 409 40 40 SER C C 175.883 0.1 1 410 40 40 SER CA C 60.302 0.062 1 411 40 40 SER CB C 65.793 0.032 1 412 40 40 SER N N 112.556 0.027 1 413 41 41 LEU H H 7.944 0.004 1 414 41 41 LEU HA H 4.179 0.005 1 415 41 41 LEU HB2 H 1.649 0.011 2 416 41 41 LEU HB3 H 1.639 0.001 2 417 41 41 LEU HG H 1.529 0.002 1 418 41 41 LEU HD1 H 0.831 0.015 2 419 41 41 LEU HD2 H 0.830 0.01 2 420 41 41 LEU C C 178.829 0.1 1 421 41 41 LEU CA C 57.555 0.04 1 422 41 41 LEU CB C 41.035 0.02 1 423 41 41 LEU CG C 27.200 0.033 1 424 41 41 LEU CD1 C 24.137 0.006 1 425 41 41 LEU CD2 C 24.137 0.006 1 426 41 41 LEU N N 124.336 0.042 1 427 42 42 ASP H H 8.453 0.009 1 428 42 42 ASP HA H 4.264 0.015 1 429 42 42 ASP HB2 H 2.317 0.005 2 430 42 42 ASP HB3 H 2.961 0.013 2 431 42 42 ASP C C 179.478 0.1 1 432 42 42 ASP CA C 57.219 0.068 1 433 42 42 ASP CB C 41.285 0.045 1 434 42 42 ASP N N 119.910 0.056 1 435 43 43 THR H H 8.054 0.003 1 436 43 43 THR HA H 3.590 0.003 1 437 43 43 THR HB H 4.175 0.008 1 438 43 43 THR HG2 H 1.073 0.001 1 439 43 43 THR C C 175.835 0.1 1 440 43 43 THR CA C 66.861 0.062 1 441 43 43 THR CB C 67.832 0.023 1 442 43 43 THR CG2 C 22.182 0.026 1 443 43 43 THR N N 111.910 0.021 1 444 44 44 VAL H H 7.096 0.003 1 445 44 44 VAL HA H 3.603 0.005 1 446 44 44 VAL HB H 2.168 0.007 1 447 44 44 VAL HG1 H 0.900 0.003 2 448 44 44 VAL HG2 H 1.030 0.003 2 449 44 44 VAL C C 178.710 0.1 1 450 44 44 VAL CA C 66.430 0.09 1 451 44 44 VAL CB C 31.794 0.065 1 452 44 44 VAL CG1 C 20.908 0.1 2 453 44 44 VAL CG2 C 22.584 0.052 2 454 44 44 VAL N N 121.963 0.046 1 455 45 45 GLU H H 7.840 0.008 1 456 45 45 GLU HA H 3.929 0.001 1 457 45 45 GLU HB2 H 2.197 0.016 2 458 45 45 GLU HB3 H 2.018 0.001 2 459 45 45 GLU HG2 H 2.440 0.004 2 460 45 45 GLU HG3 H 2.444 0.02 2 461 45 45 GLU C C 179.329 0.1 1 462 45 45 GLU CA C 59.341 0.059 1 463 45 45 GLU CB C 28.614 0.054 1 464 45 45 GLU CG C 36.049 0.01 1 465 45 45 GLU N N 119.011 0.047 1 466 46 46 LEU H H 8.336 0.008 1 467 46 46 LEU HA H 3.779 0.004 1 468 46 46 LEU HB2 H 1.589 0.004 2 469 46 46 LEU HB3 H 1.352 0.003 2 470 46 46 LEU HG H 1.197 0.001 1 471 46 46 LEU HD1 H 0.086 0.01 2 472 46 46 LEU HD2 H 0.425 0.005 2 473 46 46 LEU C C 177.731 0.1 1 474 46 46 LEU CA C 58.366 0.063 1 475 46 46 LEU CB C 41.792 0.032 1 476 46 46 LEU CG C 27.223 0.006 1 477 46 46 LEU CD1 C 24.874 0.1 2 478 46 46 LEU CD2 C 24.640 0.025 2 479 46 46 LEU N N 122.015 0.079 1 480 47 47 VAL H H 7.883 0.006 1 481 47 47 VAL HA H 3.284 0.002 1 482 47 47 VAL HB H 2.096 0.003 1 483 47 47 VAL HG1 H 0.778 0.002 2 484 47 47 VAL HG2 H 0.892 0.002 2 485 47 47 VAL C C 177.997 0.1 1 486 47 47 VAL CA C 67.988 0.077 1 487 47 47 VAL CB C 31.161 0.036 1 488 47 47 VAL CG1 C 21.478 0.1 2 489 47 47 VAL CG2 C 23.299 0.08 2 490 47 47 VAL N N 119.562 0.015 1 491 48 48 MET H H 7.747 0.013 1 492 48 48 MET HA H 4.300 0.009 1 493 48 48 MET HB2 H 2.063 0.007 2 494 48 48 MET HB3 H 2.075 0.02 2 495 48 48 MET HG2 H 2.478 0.001 2 496 48 48 MET HG3 H 2.678 0.002 2 497 48 48 MET HE H 2.027 0.02 1 498 48 48 MET C C 178.768 0.1 1 499 48 48 MET CA C 59.264 0.066 1 500 48 48 MET CB C 32.818 0.065 1 501 48 48 MET CG C 32.129 0.053 1 502 48 48 MET CE C 16.889 0.1 1 503 48 48 MET N N 117.605 0.03 1 504 49 49 ALA H H 8.009 0.006 1 505 49 49 ALA HA H 4.174 0.002 1 506 49 49 ALA HB H 1.426 0.002 1 507 49 49 ALA C C 181.453 0.1 1 508 49 49 ALA CA C 54.929 0.082 1 509 49 49 ALA CB C 18.266 0.051 1 510 49 49 ALA N N 122.168 0.011 1 511 50 50 LEU H H 8.365 0.004 1 512 50 50 LEU HA H 4.128 0.007 1 513 50 50 LEU HB2 H 2.216 0.004 2 514 50 50 LEU HB3 H 1.234 0.003 2 515 50 50 LEU HG H 1.967 0.003 1 516 50 50 LEU HD1 H 0.631 0.002 2 517 50 50 LEU HD2 H 0.934 0.002 2 518 50 50 LEU C C 178.773 0.1 1 519 50 50 LEU CA C 58.234 0.073 1 520 50 50 LEU CB C 42.092 0.02 1 521 50 50 LEU CG C 26.264 0.1 1 522 50 50 LEU CD1 C 25.300 0.1 2 523 50 50 LEU CD2 C 23.998 0.1 2 524 50 50 LEU N N 120.289 0.059 1 525 51 51 GLU H H 8.491 0.001 1 526 51 51 GLU HA H 4.002 0.006 1 527 51 51 GLU HB2 H 2.378 0.02 2 528 51 51 GLU HB3 H 1.994 0.009 2 529 51 51 GLU HG2 H 2.364 0.02 1 530 51 51 GLU HG3 H 2.364 0.02 1 531 51 51 GLU CA C 59.832 0.1 1 532 51 51 GLU CB C 29.830 0.036 1 533 51 51 GLU N N 119.172 0.042 1 534 52 52 GLU HA H 4.002 0.001 1 535 52 52 GLU HB2 H 2.017 0.014 2 536 52 52 GLU HB3 H 2.003 0.02 2 537 52 52 GLU HG2 H 2.183 0.006 2 538 52 52 GLU HG3 H 2.290 0.001 2 539 52 52 GLU C C 178.963 0.1 1 540 52 52 GLU CA C 58.778 0.04 1 541 52 52 GLU CB C 29.759 0.03 1 542 52 52 GLU CG C 35.743 0.014 1 543 53 53 GLU H H 7.967 0.009 1 544 53 53 GLU HA H 3.867 0.003 1 545 53 53 GLU HB2 H 1.377 0.004 2 546 53 53 GLU HB3 H 1.948 0.004 2 547 53 53 GLU HG2 H 0.567 0.002 2 548 53 53 GLU HG3 H 1.566 0.001 2 549 53 53 GLU C C 177.273 0.1 1 550 53 53 GLU CA C 58.381 0.076 1 551 53 53 GLU CB C 29.133 0.051 1 552 53 53 GLU CG C 34.088 0.023 1 553 53 53 GLU N N 119.108 0.078 1 554 54 54 PHE H H 7.776 0.006 1 555 54 54 PHE HA H 4.509 0.006 1 556 54 54 PHE HB2 H 3.350 0.011 2 557 54 54 PHE HB3 H 2.631 0.006 2 558 54 54 PHE HD1 H 7.511 0.02 3 559 54 54 PHE HD2 H 7.511 0.02 3 560 54 54 PHE HE1 H 7.033 0.02 3 561 54 54 PHE HE2 H 7.033 0.02 3 562 54 54 PHE C C 174.467 0.1 1 563 54 54 PHE CA C 58.313 0.065 1 564 54 54 PHE CB C 38.328 0.041 1 565 54 54 PHE N N 111.209 0.032 1 566 55 55 GLU H H 7.733 0.003 1 567 55 55 GLU HA H 3.915 0.003 1 568 55 55 GLU HB2 H 2.084 0.011 2 569 55 55 GLU HB3 H 2.100 0.02 2 570 55 55 GLU HG2 H 2.169 0.007 2 571 55 55 GLU HG3 H 2.178 0.02 2 572 55 55 GLU C C 174.845 0.1 1 573 55 55 GLU CA C 56.957 0.041 1 574 55 55 GLU CB C 27.291 0.069 1 575 55 55 GLU CG C 36.791 0.031 1 576 55 55 GLU N N 120.839 0.051 1 577 56 56 THR H H 7.843 0.005 1 578 56 56 THR HA H 4.642 0.004 1 579 56 56 THR HB H 3.706 0.003 1 580 56 56 THR HG2 H 0.963 0.004 1 581 56 56 THR C C 171.706 0.1 1 582 56 56 THR CA C 60.137 0.073 1 583 56 56 THR CB C 71.583 0.037 1 584 56 56 THR CG2 C 19.310 0.082 1 585 56 56 THR N N 113.032 0.048 1 586 57 57 GLU H H 8.194 0.01 1 587 57 57 GLU HA H 4.364 0.004 1 588 57 57 GLU HB2 H 1.960 0.02 2 589 57 57 GLU HB3 H 1.833 0.002 2 590 57 57 GLU HG2 H 2.150 0.02 1 591 57 57 GLU HG3 H 2.150 0.02 1 592 57 57 GLU C C 176.153 0.1 1 593 57 57 GLU CA C 55.691 0.042 1 594 57 57 GLU CB C 31.290 0.048 1 595 57 57 GLU CG C 36.081 0.1 1 596 57 57 GLU N N 123.509 0.041 1 597 58 58 ILE H H 9.670 0.003 1 598 58 58 ILE HA H 4.177 0.02 1 599 58 58 ILE HB H 1.558 0.02 1 600 58 58 ILE HG12 H 1.666 0.02 2 601 58 58 ILE HG13 H 1.029 0.02 2 602 58 58 ILE HG2 H 0.160 0.005 1 603 58 58 ILE HD1 H 0.801 0.02 1 604 58 58 ILE CA C 58.984 0.079 1 605 58 58 ILE CB C 37.716 0.025 1 606 58 58 ILE CG1 C 27.764 0.008 1 607 58 58 ILE CG2 C 16.631 0.1 1 608 58 58 ILE CD1 C 13.061 0.1 1 609 58 58 ILE N N 128.012 0.011 1 610 59 59 PRO HA H 4.385 0.002 1 611 59 59 PRO HB2 H 2.406 0.005 2 612 59 59 PRO HB3 H 1.805 0.001 2 613 59 59 PRO HG2 H 1.948 0.009 2 614 59 59 PRO HG3 H 1.905 0.02 2 615 59 59 PRO HD2 H 3.387 0.003 2 616 59 59 PRO HD3 H 3.620 0.02 2 617 59 59 PRO C C 177.490 0.1 1 618 59 59 PRO CA C 62.608 0.068 1 619 59 59 PRO CB C 32.781 0.046 1 620 59 59 PRO CG C 27.481 0.047 1 621 59 59 PRO CD C 50.938 0.039 1 622 60 60 ASP H H 8.836 0.003 1 623 60 60 ASP HA H 4.153 0.002 1 624 60 60 ASP HB2 H 2.635 0.008 2 625 60 60 ASP HB3 H 2.532 0.004 2 626 60 60 ASP C C 177.585 0.1 1 627 60 60 ASP CA C 58.204 0.075 1 628 60 60 ASP CB C 40.126 0.028 1 629 60 60 ASP N N 124.448 0.028 1 630 61 61 GLU H H 9.085 0.004 1 631 61 61 GLU HA H 4.067 0.008 1 632 61 61 GLU HB2 H 1.939 0.007 2 633 61 61 GLU HB3 H 1.949 0.02 2 634 61 61 GLU HG2 H 2.210 0.002 2 635 61 61 GLU HG3 H 2.138 0.004 2 636 61 61 GLU C C 178.071 0.1 1 637 61 61 GLU CA C 58.810 0.051 1 638 61 61 GLU CB C 28.705 0.035 1 639 61 61 GLU CG C 35.920 0.024 1 640 61 61 GLU N N 116.623 0.03 1 641 62 62 LYS H H 7.264 0.002 1 642 62 62 LYS HA H 4.136 0.007 1 643 62 62 LYS HB2 H 1.580 0.004 2 644 62 62 LYS HB3 H 1.639 0.014 2 645 62 62 LYS HG2 H 1.359 0.02 2 646 62 62 LYS HG3 H 1.347 0.011 2 647 62 62 LYS HD2 H 1.489 0.02 1 648 62 62 LYS HD3 H 1.489 0.02 1 649 62 62 LYS HE2 H 3.011 0.02 2 650 62 62 LYS HE3 H 2.991 0.02 2 651 62 62 LYS C C 178.527 0.1 1 652 62 62 LYS CA C 56.310 0.065 1 653 62 62 LYS CB C 31.832 0.045 1 654 62 62 LYS CG C 24.885 0.1 1 655 62 62 LYS CD C 28.044 0.1 1 656 62 62 LYS CE C 42.247 0.007 1 657 62 62 LYS N N 116.511 0.032 1 658 63 63 ALA H H 8.379 0.001 1 659 63 63 ALA HA H 3.506 0.004 1 660 63 63 ALA HB H 1.277 0.002 1 661 63 63 ALA C C 179.333 0.1 1 662 63 63 ALA CA C 55.107 0.04 1 663 63 63 ALA CB C 18.489 0.012 1 664 63 63 ALA N N 123.698 0.025 1 665 64 64 GLU H H 7.558 0.005 1 666 64 64 GLU HA H 3.948 0.001 1 667 64 64 GLU HB2 H 1.907 0.008 1 668 64 64 GLU HB3 H 1.907 0.008 1 669 64 64 GLU HG2 H 2.212 0.02 2 670 64 64 GLU HG3 H 2.211 0.001 2 671 64 64 GLU C C 176.498 0.1 1 672 64 64 GLU CA C 58.021 0.082 1 673 64 64 GLU CB C 29.718 0.057 1 674 64 64 GLU CG C 35.750 0.018 1 675 64 64 GLU N N 113.631 0.028 1 676 65 65 LYS H H 7.052 0.006 1 677 65 65 LYS HA H 4.262 0.001 1 678 65 65 LYS HB2 H 2.063 0.005 2 679 65 65 LYS HB3 H 1.692 0.003 2 680 65 65 LYS HG2 H 1.352 0.001 2 681 65 65 LYS HG3 H 1.475 0.02 2 682 65 65 LYS HD2 H 1.600 0.012 2 683 65 65 LYS HD3 H 1.669 0.003 2 684 65 65 LYS HE2 H 2.956 0.002 2 685 65 65 LYS HE3 H 2.958 0.02 2 686 65 65 LYS C C 175.999 0.1 1 687 65 65 LYS CA C 54.743 0.046 1 688 65 65 LYS CB C 32.364 0.083 1 689 65 65 LYS CG C 24.873 0.004 1 690 65 65 LYS CD C 28.306 0.068 1 691 65 65 LYS CE C 42.198 0.001 1 692 65 65 LYS N N 114.654 0.005 1 693 66 66 ILE H H 7.494 0.003 1 694 66 66 ILE HA H 3.993 0.007 1 695 66 66 ILE HB H 1.894 0.002 1 696 66 66 ILE HG12 H 1.530 0.009 2 697 66 66 ILE HG13 H 0.624 0.007 2 698 66 66 ILE HG2 H 0.794 0.007 1 699 66 66 ILE HD1 H 0.245 0.005 1 700 66 66 ILE C C 173.977 0.1 1 701 66 66 ILE CA C 61.958 0.087 1 702 66 66 ILE CB C 36.737 0.022 1 703 66 66 ILE CG1 C 26.846 0.046 1 704 66 66 ILE CG2 C 17.088 0.007 1 705 66 66 ILE CD1 C 12.835 0.028 1 706 66 66 ILE N N 123.584 0.042 1 707 67 67 THR H H 9.257 0.004 1 708 67 67 THR HA H 4.678 0.004 1 709 67 67 THR HB H 4.249 0.01 1 710 67 67 THR HG2 H 1.063 0.005 1 711 67 67 THR C C 174.812 0.1 1 712 67 67 THR CA C 62.077 0.016 1 713 67 67 THR CB C 71.057 0.069 1 714 67 67 THR CG2 C 21.652 0.043 1 715 67 67 THR N N 116.278 0.044 1 716 68 68 THR H H 7.408 0.006 1 717 68 68 THR HA H 4.666 0.002 1 718 68 68 THR HB H 3.947 0.007 1 719 68 68 THR HG2 H 0.850 0.02 1 720 68 68 THR C C 174.226 0.1 1 721 68 68 THR CA C 57.960 0.05 1 722 68 68 THR CB C 73.715 0.025 1 723 68 68 THR CG2 C 21.038 0.08 1 724 68 68 THR N N 113.168 0.05 1 725 69 69 VAL H H 7.918 0.005 1 726 69 69 VAL HA H 3.315 0.002 1 727 69 69 VAL HB H 2.416 0.002 1 728 69 69 VAL HG1 H 0.699 0.007 2 729 69 69 VAL HG2 H 0.974 0.002 2 730 69 69 VAL C C 178.058 0.1 1 731 69 69 VAL CA C 67.482 0.063 1 732 69 69 VAL CB C 30.949 0.056 1 733 69 69 VAL CG1 C 21.491 0.033 2 734 69 69 VAL CG2 C 23.943 0.1 2 735 69 69 VAL N N 120.856 0.021 1 736 70 70 GLN H H 8.425 0.003 1 737 70 70 GLN HA H 3.673 0.002 1 738 70 70 GLN HB2 H 1.700 0.004 2 739 70 70 GLN HB3 H 2.260 0.022 2 740 70 70 GLN HG2 H 2.297 0.004 2 741 70 70 GLN HG3 H 2.159 0.008 2 742 70 70 GLN HE21 H 8.024 0.002 1 743 70 70 GLN HE22 H 7.067 0.003 1 744 70 70 GLN C C 177.388 0.1 1 745 70 70 GLN CA C 58.320 0.061 1 746 70 70 GLN CB C 28.761 0.057 1 747 70 70 GLN CG C 33.373 0.022 1 748 70 70 GLN CD C 180.576 0.1 1 749 70 70 GLN N N 118.253 0.038 1 750 70 70 GLN NE2 N 117.904 0.018 1 751 71 71 GLU H H 7.793 0.004 1 752 71 71 GLU HA H 4.058 0.006 1 753 71 71 GLU HB2 H 2.011 0.006 2 754 71 71 GLU HB3 H 2.003 0.02 2 755 71 71 GLU HG2 H 2.389 0.007 2 756 71 71 GLU HG3 H 2.260 0.02 2 757 71 71 GLU C C 180.130 0.1 1 758 71 71 GLU CA C 58.962 0.048 1 759 71 71 GLU CB C 29.831 0.047 1 760 71 71 GLU CG C 37.065 0.011 1 761 71 71 GLU N N 116.779 0.043 1 762 72 72 ALA H H 7.945 0.002 1 763 72 72 ALA HA H 3.995 0.005 1 764 72 72 ALA HB H 1.466 0.003 1 765 72 72 ALA C C 177.950 0.1 1 766 72 72 ALA CA C 55.873 0.07 1 767 72 72 ALA CB C 17.323 0.033 1 768 72 72 ALA N N 123.289 0.025 1 769 73 73 ILE H H 8.207 0.002 1 770 73 73 ILE HA H 3.158 0.003 1 771 73 73 ILE HB H 1.903 0.007 1 772 73 73 ILE HG12 H 1.578 0.02 2 773 73 73 ILE HG13 H 1.714 0.02 2 774 73 73 ILE HG2 H 0.772 0.004 1 775 73 73 ILE HD1 H 0.753 0.02 1 776 73 73 ILE C C 177.087 0.1 1 777 73 73 ILE CA C 66.430 0.087 1 778 73 73 ILE CB C 38.399 0.032 1 779 73 73 ILE CG1 C 29.538 0.043 1 780 73 73 ILE CG2 C 16.847 0.1 1 781 73 73 ILE CD1 C 15.443 0.032 1 782 73 73 ILE N N 118.243 0.015 1 783 74 74 ASP H H 9.048 0.004 1 784 74 74 ASP HA H 4.153 0.006 1 785 74 74 ASP HB2 H 2.565 0.014 2 786 74 74 ASP HB3 H 2.597 0.011 2 787 74 74 ASP C C 179.399 0.1 1 788 74 74 ASP CA C 57.154 0.038 1 789 74 74 ASP CB C 39.735 0.014 1 790 74 74 ASP N N 117.582 0.009 1 791 75 75 TYR H H 7.883 0.004 1 792 75 75 TYR HA H 4.041 0.006 1 793 75 75 TYR HB2 H 3.060 0.001 2 794 75 75 TYR HB3 H 3.004 0.015 2 795 75 75 TYR HD1 H 6.792 0.02 3 796 75 75 TYR HD2 H 6.792 0.02 3 797 75 75 TYR HE1 H 6.353 0.006 3 798 75 75 TYR HE2 H 6.353 0.006 3 799 75 75 TYR C C 178.652 0.1 1 800 75 75 TYR CA C 62.697 0.044 1 801 75 75 TYR CB C 38.553 0.015 1 802 75 75 TYR CE1 C 117.704 0.1 3 803 75 75 TYR CE2 C 117.704 0.1 3 804 75 75 TYR N N 120.374 0.025 1 805 76 76 ILE H H 8.077 0.005 1 806 76 76 ILE HA H 3.433 0.004 1 807 76 76 ILE HB H 1.681 0.003 1 808 76 76 ILE HG12 H 0.966 0.008 2 809 76 76 ILE HG13 H 1.391 0.004 2 810 76 76 ILE HG2 H -0.013 0.005 1 811 76 76 ILE HD1 H 0.350 0.007 1 812 76 76 ILE C C 179.250 0.1 1 813 76 76 ILE CA C 63.809 0.061 1 814 76 76 ILE CB C 35.741 0.038 1 815 76 76 ILE CG1 C 27.126 0.087 1 816 76 76 ILE CG2 C 17.032 0.027 1 817 76 76 ILE CD1 C 10.619 0.005 1 818 76 76 ILE N N 121.668 0.019 1 819 77 77 VAL H H 8.836 0.005 1 820 77 77 VAL HA H 3.414 0.008 1 821 77 77 VAL HB H 2.003 0.006 1 822 77 77 VAL HG1 H 0.983 0.002 2 823 77 77 VAL HG2 H 0.824 0.02 2 824 77 77 VAL C C 178.424 0.1 1 825 77 77 VAL CA C 66.855 0.096 1 826 77 77 VAL CB C 31.920 0.032 1 827 77 77 VAL CG1 C 23.509 0.024 2 828 77 77 VAL CG2 C 20.837 0.1 2 829 77 77 VAL N N 120.079 0.043 1 830 78 78 ALA H H 7.516 0.003 1 831 78 78 ALA HA H 4.047 0.003 1 832 78 78 ALA HB H 1.155 0.001 1 833 78 78 ALA C C 177.972 0.1 1 834 78 78 ALA CA C 53.484 0.046 1 835 78 78 ALA CB C 18.334 0.027 1 836 78 78 ALA N N 118.529 0.056 1 837 79 79 HIS H H 7.461 0.002 1 838 79 79 HIS HA H 4.490 0.004 1 839 79 79 HIS HB2 H 2.438 0.003 2 840 79 79 HIS HB3 H 3.456 0.01 2 841 79 79 HIS C C 173.828 0.1 1 842 79 79 HIS CA C 56.647 0.066 1 843 79 79 HIS CB C 28.271 0.055 1 844 79 79 HIS N N 114.121 0.054 1 845 79 79 HIS ND1 N 120.870 0.161 1 846 80 80 GLN H H 7.484 0.007 1 847 80 80 GLN HA H 4.353 0.007 1 848 80 80 GLN HB2 H 2.133 0.008 2 849 80 80 GLN HB3 H 2.013 0.02 2 850 80 80 GLN HG2 H 2.358 0.02 2 851 80 80 GLN HG3 H 2.481 0.002 2 852 80 80 GLN HE21 H 6.907 0.011 1 853 80 80 GLN HE22 H 7.560 0.001 1 854 80 80 GLN C C 175.040 0.1 1 855 80 80 GLN CA C 56.242 0.024 1 856 80 80 GLN CB C 29.821 0.055 1 857 80 80 GLN CG C 34.129 0.011 1 858 80 80 GLN CD C 180.415 0.1 1 859 80 80 GLN N N 120.277 0.051 1 860 80 80 GLN NE2 N 112.885 0.065 1 861 81 81 GLN H H 8.059 0.003 1 862 81 81 GLN HA H 4.097 0.001 1 863 81 81 GLN HB2 H 1.881 0.004 2 864 81 81 GLN HB3 H 2.075 0.007 2 865 81 81 GLN HG2 H 2.277 0.003 2 866 81 81 GLN HG3 H 2.278 0.02 2 867 81 81 GLN HE21 H 6.756 0.002 1 868 81 81 GLN HE22 H 7.456 0.002 1 869 81 81 GLN CA C 57.506 0.04 1 870 81 81 GLN CB C 30.341 0.002 1 871 81 81 GLN CG C 34.334 0.063 1 872 81 81 GLN CD C 181.228 0.1 1 873 81 81 GLN N N 126.502 0.045 1 874 81 81 GLN NE2 N 112.450 0.083 1 stop_ save_