data_18821 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N assignments of Apo-acyl carrier protein of Pseudomonas aeruginosa. ; _BMRB_accession_number 18821 _BMRB_flat_file_name bmr18821.str _Entry_type original _Submission_date 2012-11-05 _Accession_date 2012-11-05 _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 Parnham Stuart R. . 2 Duggan Brendan . . 3 Roca Amancio . . 4 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" 441 "13C chemical shifts" 337 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-17 update BMRB 'update entry citation' 2012-12-04 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18819 ApoAcpP-3 18820 ApoAcpP-1 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignments of the N-terminal domain of Nephila clavipes spidroin 1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21152998 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Parnham Stuart . . 2 Gaines William A. . 3 Duggan Brendan M. . 4 Marcotte William R. Jr. 5 Hennig Mirko . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 5 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 131 _Page_last 133 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ApoAcpP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ApoAcpP $ApoAcpP 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_ApoAcpP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ApoAcpP _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'acyl group carriers in bacterial fatty acid biosynthesis.' stop_ _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 18331 PaAcpP 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 $ApoAcpP 'Pseudomonas aeruginosa' 287 Bacteria . Pseudomonas aeruginosa 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 $ApoAcpP 'recombinant technology' . Escherichia coli . pET14b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-ApoAcpP _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ApoAcpP 1.0 mM '[U-99% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_13C15N-ApoAcpP _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ApoAcpP 1.0 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0.4 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version 2.2.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_MUSC600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_MUSC850 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N-ApoAcpP save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $13C15N-ApoAcpP save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $13C15N-ApoAcpP save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C15N-ApoAcpP save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C15N-ApoAcpP save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C15N-ApoAcpP save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $13C15N-ApoAcpP save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $13C15N-ApoAcpP save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C15N-ApoAcpP save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N-ApoAcpP save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $13C15N-ApoAcpP save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $13C15N-ApoAcpP 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' 70 . mM pH 7.0 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $15N-ApoAcpP $13C15N-ApoAcpP stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ApoAcpP _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 4.343 0.03 1 2 3 3 HIS HB2 H 3.039 0.03 1 3 3 3 HIS HB3 H 3.147 0.03 1 4 3 3 HIS HD1 H 6.825 0.03 1 5 3 3 HIS C C 174.987 0.3 1 6 3 3 HIS CB C 29.612 0.3 1 7 4 4 MET H H 8.358 0.001 1 8 4 4 MET HA H 4.380 0.03 1 9 4 4 MET HB2 H 1.978 0.03 1 10 4 4 MET HB3 H 2.081 0.03 1 11 4 4 MET HG2 H 2.508 0.03 1 12 4 4 MET HG3 H 2.508 0.03 1 13 4 4 MET HE H 2.099 0.03 1 14 4 4 MET C C 176.557 0.3 1 15 4 4 MET CA C 56.308 0.3 1 16 4 4 MET CB C 32.183 0.057 1 17 4 4 MET CG C 31.869 0.3 1 18 4 4 MET N N 120.829 0.005 1 19 5 5 SER H H 8.153 0.001 1 20 5 5 SER HA H 4.365 0.03 1 21 5 5 SER HB2 H 3.815 0.03 1 22 5 5 SER HB3 H 3.872 0.03 1 23 5 5 SER C C 174.911 0.3 1 24 5 5 SER CA C 58.763 0.3 1 25 5 5 SER CB C 64.141 0.068 1 26 5 5 SER N N 116.122 0.007 1 27 6 6 THR H H 8.265 0.002 1 28 6 6 THR HA H 4.412 0.03 1 29 6 6 THR HB H 4.563 0.03 1 30 6 6 THR HG2 H 1.266 0.008 1 31 6 6 THR C C 175.526 0.3 1 32 6 6 THR CA C 62.100 0.040 1 33 6 6 THR CB C 70.748 0.047 1 34 6 6 THR CG2 C 21.886 0.024 1 35 6 6 THR N N 114.345 0.016 1 36 7 7 ILE H H 8.348 0.002 1 37 7 7 ILE HA H 3.701 0.03 1 38 7 7 ILE HB H 1.802 0.03 1 39 7 7 ILE HG12 H 1.208 0.03 1 40 7 7 ILE HG13 H 1.208 0.03 1 41 7 7 ILE HG2 H 0.807 0.03 1 42 7 7 ILE HD1 H 0.721 0.089 1 43 7 7 ILE C C 177.441 0.3 1 44 7 7 ILE CA C 66.031 0.112 1 45 7 7 ILE CB C 37.134 0.031 1 46 7 7 ILE CG1 C 29.143 0.3 1 47 7 7 ILE CG2 C 17.970 0.3 1 48 7 7 ILE CD1 C 12.987 0.029 1 49 7 7 ILE N N 121.725 0.072 1 50 8 8 GLU H H 8.544 0.002 1 51 8 8 GLU HA H 3.622 0.03 1 52 8 8 GLU HB2 H 1.943 0.03 1 53 8 8 GLU HB3 H 1.943 0.03 1 54 8 8 GLU HG2 H 2.105 0.03 1 55 8 8 GLU HG3 H 2.105 0.03 1 56 8 8 GLU C C 179.711 0.3 1 57 8 8 GLU CA C 60.547 0.143 1 58 8 8 GLU CB C 29.705 0.072 1 59 8 8 GLU CG C 36.439 0.3 1 60 8 8 GLU N N 118.518 0.020 1 61 9 9 GLU H H 7.821 0.002 1 62 9 9 GLU HA H 3.853 0.03 1 63 9 9 GLU HB2 H 1.983 0.03 1 64 9 9 GLU HB3 H 2.169 0.03 1 65 9 9 GLU HG2 H 2.290 0.03 1 66 9 9 GLU HG3 H 2.290 0.03 1 67 9 9 GLU C C 179.447 0.3 1 68 9 9 GLU CA C 59.459 0.088 1 69 9 9 GLU CB C 29.814 0.104 1 70 9 9 GLU CG C 36.909 0.3 1 71 9 9 GLU N N 117.275 0.011 1 72 10 10 ARG H H 8.220 0.001 1 73 10 10 ARG HA H 3.949 0.03 1 74 10 10 ARG HB2 H 2.054 0.03 1 75 10 10 ARG HB3 H 1.899 0.03 1 76 10 10 ARG HG2 H 1.628 0.03 1 77 10 10 ARG HG3 H 1.628 0.03 1 78 10 10 ARG HD2 H 3.018 0.132 1 79 10 10 ARG HD3 H 3.156 0.007 1 80 10 10 ARG C C 179.063 0.3 1 81 10 10 ARG CA C 59.575 0.045 1 82 10 10 ARG CB C 32.324 0.035 1 83 10 10 ARG CG C 27.021 0.3 1 84 10 10 ARG CD C 44.423 0.083 1 85 10 10 ARG N N 119.360 0.005 1 86 11 11 VAL H H 8.897 0.003 1 87 11 11 VAL HA H 3.517 0.03 1 88 11 11 VAL HB H 2.060 0.03 1 89 11 11 VAL HG1 H 0.825 0.03 1 90 11 11 VAL HG2 H 0.922 0.03 1 91 11 11 VAL C C 177.546 0.3 1 92 11 11 VAL CA C 67.760 0.119 1 93 11 11 VAL CB C 31.510 0.041 1 94 11 11 VAL CG1 C 21.671 0.3 1 95 11 11 VAL CG2 C 24.245 0.3 1 96 11 11 VAL N N 118.820 0.019 1 97 12 12 LYS H H 8.051 0.001 1 98 12 12 LYS HA H 3.627 0.03 1 99 12 12 LYS HB2 H 1.746 0.03 1 100 12 12 LYS HB3 H 1.891 0.03 1 101 12 12 LYS HG2 H 1.029 0.03 1 102 12 12 LYS HG3 H 1.029 0.03 1 103 12 12 LYS HD2 H 1.697 0.03 1 104 12 12 LYS HD3 H 1.697 0.03 1 105 12 12 LYS HE2 H 2.650 0.03 1 106 12 12 LYS HE3 H 2.650 0.03 1 107 12 12 LYS C C 177.905 0.3 1 108 12 12 LYS CA C 61.868 0.029 1 109 12 12 LYS CB C 32.345 0.056 1 110 12 12 LYS CG C 27.610 0.3 1 111 12 12 LYS CD C 29.767 0.3 1 112 12 12 LYS CE C 42.514 0.3 1 113 12 12 LYS N N 117.225 0.010 1 114 13 13 LYS H H 7.795 0.002 1 115 13 13 LYS HA H 3.899 0.03 1 116 13 13 LYS HB2 H 1.859 0.03 1 117 13 13 LYS HB3 H 1.827 0.03 1 118 13 13 LYS HG2 H 1.296 0.03 1 119 13 13 LYS HG3 H 1.296 0.03 1 120 13 13 LYS HD2 H 1.434 0.03 1 121 13 13 LYS HD3 H 1.434 0.03 1 122 13 13 LYS HE2 H 2.876 0.03 1 123 13 13 LYS HE3 H 2.876 0.03 1 124 13 13 LYS C C 178.514 0.3 1 125 13 13 LYS CA C 59.806 0.022 1 126 13 13 LYS CB C 32.426 0.016 1 127 13 13 LYS CG C 24.755 0.3 1 128 13 13 LYS CD C 29.128 0.3 1 129 13 13 LYS CE C 42.094 0.3 1 130 13 13 LYS N N 118.567 0.010 1 131 14 14 ILE H H 7.610 0.002 1 132 14 14 ILE HA H 3.772 0.03 1 133 14 14 ILE HB H 1.986 0.03 1 134 14 14 ILE HG12 H 1.397 0.03 1 135 14 14 ILE HG13 H 1.397 0.03 1 136 14 14 ILE HG2 H 0.772 0.03 1 137 14 14 ILE HD1 H 0.728 0.03 1 138 14 14 ILE C C 178.163 0.3 1 139 14 14 ILE CA C 63.936 0.016 1 140 14 14 ILE CB C 37.280 0.056 1 141 14 14 ILE CG1 C 29.216 0.3 1 142 14 14 ILE CG2 C 17.993 0.3 1 143 14 14 ILE CD1 C 12.957 0.3 1 144 14 14 ILE N N 119.693 0.008 1 145 15 15 VAL H H 8.449 0.002 1 146 15 15 VAL HA H 3.232 0.03 1 147 15 15 VAL HB H 2.152 0.03 1 148 15 15 VAL HG1 H 0.779 0.03 1 149 15 15 VAL HG2 H 1.002 0.03 1 150 15 15 VAL C C 176.876 0.3 1 151 15 15 VAL CA C 67.071 0.030 1 152 15 15 VAL CB C 31.462 0.061 1 153 15 15 VAL CG1 C 23.502 0.3 1 154 15 15 VAL CG2 C 22.944 0.3 1 155 15 15 VAL N N 119.505 0.013 1 156 16 16 ALA H H 8.131 0.002 1 157 16 16 ALA HA H 3.788 0.03 1 158 16 16 ALA HB H 1.442 0.03 1 159 16 16 ALA C C 179.952 0.3 1 160 16 16 ALA CA C 55.553 0.089 1 161 16 16 ALA CB C 17.980 0.012 1 162 16 16 ALA N N 120.129 0.008 1 163 17 17 GLU H H 8.026 0.002 1 164 17 17 GLU HA H 3.938 0.03 1 165 17 17 GLU HB2 H 1.956 0.03 1 166 17 17 GLU HB3 H 2.100 0.03 1 167 17 17 GLU HG2 H 2.211 0.03 1 168 17 17 GLU HG3 H 2.391 0.03 1 169 17 17 GLU C C 179.757 0.3 1 170 17 17 GLU CA C 58.986 0.007 1 171 17 17 GLU CB C 29.685 0.089 1 172 17 17 GLU CG C 36.159 0.3 1 173 17 17 GLU N N 116.006 0.006 1 174 18 18 GLN H H 8.558 0.001 1 175 18 18 GLN HA H 3.820 0.03 1 176 18 18 GLN HB2 H 1.981 0.03 1 177 18 18 GLN HB3 H 2.095 0.03 1 178 18 18 GLN HG2 H 2.355 0.03 1 179 18 18 GLN HG3 H 2.355 0.03 1 180 18 18 GLN HE21 H 6.962 0.03 1 181 18 18 GLN HE22 H 7.878 0.018 1 182 18 18 GLN C C 177.500 0.3 1 183 18 18 GLN CA C 57.956 0.3 1 184 18 18 GLN CB C 28.330 0.023 1 185 18 18 GLN CG C 34.400 0.3 1 186 18 18 GLN N N 113.033 0.3 1 187 18 18 GLN NE2 N 113.588 0.003 1 188 19 19 LEU H H 8.027 0.001 1 189 19 19 LEU HA H 4.388 0.017 1 190 19 19 LEU HB2 H 1.707 0.03 1 191 19 19 LEU HB3 H 1.707 0.03 1 192 19 19 LEU HG H 1.579 0.03 1 193 19 19 LEU HD1 H 0.794 0.03 1 194 19 19 LEU HD2 H 0.649 0.03 1 195 19 19 LEU C C 177.271 0.3 1 196 19 19 LEU CA C 54.268 0.073 1 197 19 19 LEU CB C 40.836 0.072 1 198 19 19 LEU CG C 27.086 0.3 1 199 19 19 LEU CD1 C 22.274 0.3 1 200 19 19 LEU N N 112.949 0.010 1 201 20 20 GLY H H 7.708 0.002 1 202 20 20 GLY HA2 H 3.835 0.002 1 203 20 20 GLY HA3 H 3.879 0.03 1 204 20 20 GLY C C 175.004 0.3 1 205 20 20 GLY CA C 47.140 0.090 1 206 20 20 GLY N N 109.696 0.006 1 207 21 21 VAL H H 7.563 0.001 1 208 21 21 VAL HA H 4.549 0.03 1 209 21 21 VAL HB H 2.133 0.03 1 210 21 21 VAL HG1 H 0.638 0.03 1 211 21 21 VAL HG2 H 0.808 0.03 1 212 21 21 VAL C C 174.746 0.3 1 213 21 21 VAL CA C 58.787 0.036 1 214 21 21 VAL CB C 33.891 0.042 1 215 21 21 VAL CG1 C 19.592 0.3 1 216 21 21 VAL CG2 C 21.585 0.3 1 217 21 21 VAL N N 112.601 0.004 1 218 22 22 LYS H H 8.334 0.001 1 219 22 22 LYS HA H 4.168 0.03 1 220 22 22 LYS HB2 H 1.942 0.03 1 221 22 22 LYS HB3 H 1.942 0.03 1 222 22 22 LYS HG2 H 1.428 0.03 1 223 22 22 LYS HG3 H 1.428 0.03 1 224 22 22 LYS HD2 H 1.549 0.03 1 225 22 22 LYS HD3 H 1.549 0.03 1 226 22 22 LYS HE2 H 2.924 0.03 1 227 22 22 LYS HE3 H 2.924 0.03 1 228 22 22 LYS C C 178.819 0.3 1 229 22 22 LYS CA C 56.293 0.042 1 230 22 22 LYS CB C 32.583 0.027 1 231 22 22 LYS CG C 25.124 0.3 1 232 22 22 LYS CD C 28.791 0.3 1 233 22 22 LYS CE C 42.081 0.3 1 234 22 22 LYS N N 120.587 0.028 1 235 23 23 GLU H H 8.959 0.001 1 236 23 23 GLU HA H 3.620 0.03 1 237 23 23 GLU HB2 H 1.905 0.03 1 238 23 23 GLU HB3 H 1.905 0.03 1 239 23 23 GLU HG2 H 2.139 0.03 1 240 23 23 GLU HG3 H 2.139 0.03 1 241 23 23 GLU C C 179.117 0.3 1 242 23 23 GLU CA C 60.969 0.038 1 243 23 23 GLU CB C 29.351 0.027 1 244 23 23 GLU CG C 36.733 0.3 1 245 23 23 GLU N N 123.642 0.019 1 246 24 24 GLU H H 9.232 0.001 1 247 24 24 GLU HA H 4.044 0.03 1 248 24 24 GLU HB2 H 1.946 0.03 1 249 24 24 GLU HB3 H 1.946 0.03 1 250 24 24 GLU HG2 H 2.178 0.03 1 251 24 24 GLU HG3 H 2.178 0.03 1 252 24 24 GLU C C 177.270 0.3 1 253 24 24 GLU CA C 58.684 0.053 1 254 24 24 GLU CB C 28.648 0.013 1 255 24 24 GLU CG C 36.096 0.3 1 256 24 24 GLU N N 116.026 0.004 1 257 25 25 GLU H H 7.740 0.001 1 258 25 25 GLU HA H 4.154 0.03 1 259 25 25 GLU HB2 H 2.084 0.03 1 260 25 25 GLU HB3 H 2.084 0.03 1 261 25 25 GLU HG2 H 2.172 0.03 1 262 25 25 GLU HG3 H 2.172 0.03 1 263 25 25 GLU C C 176.053 0.3 1 264 25 25 GLU CA C 56.399 0.013 1 265 25 25 GLU CB C 29.811 0.075 1 266 25 25 GLU CG C 37.320 0.3 1 267 25 25 GLU N N 117.071 0.007 1 268 26 26 VAL H H 7.492 0.002 1 269 26 26 VAL HA H 3.681 0.03 1 270 26 26 VAL HB H 2.279 0.03 1 271 26 26 VAL HG1 H 0.811 0.03 1 272 26 26 VAL HG2 H 0.920 0.03 1 273 26 26 VAL C C 174.432 0.3 1 274 26 26 VAL CA C 63.037 0.040 1 275 26 26 VAL CB C 30.354 0.032 1 276 26 26 VAL CG1 C 21.894 0.3 1 277 26 26 VAL CG2 C 23.747 0.3 1 278 26 26 VAL N N 121.388 0.007 1 279 27 27 THR H H 7.128 0.001 1 280 27 27 THR HA H 4.379 0.03 1 281 27 27 THR HB H 4.531 0.019 1 282 27 27 THR HG2 H 1.106 0.03 1 283 27 27 THR C C 175.289 0.3 1 284 27 27 THR CA C 59.663 0.054 1 285 27 27 THR CB C 70.458 0.092 1 286 27 27 THR CG2 C 21.815 0.3 1 287 27 27 THR N N 116.274 0.011 1 288 28 28 ASN H H 8.566 0.001 1 289 28 28 ASN HA H 3.861 0.03 1 290 28 28 ASN HB2 H 2.603 0.03 1 291 28 28 ASN HB3 H 2.904 0.03 1 292 28 28 ASN HD21 H 7.078 0.005 1 293 28 28 ASN HD22 H 7.627 0.002 1 294 28 28 ASN C C 175.148 0.3 1 295 28 28 ASN CA C 57.523 0.053 1 296 28 28 ASN CB C 36.459 0.019 1 297 28 28 ASN CG C 176.665 0.017 1 298 28 28 ASN N N 118.775 0.013 1 299 28 28 ASN ND2 N 111.354 0.027 1 300 29 29 SER H H 7.678 0.001 1 301 29 29 SER HA H 4.291 0.03 1 302 29 29 SER HB2 H 3.696 0.03 1 303 29 29 SER HB3 H 3.920 0.03 1 304 29 29 SER C C 174.071 0.3 1 305 29 29 SER CA C 57.980 0.054 1 306 29 29 SER CB C 63.748 0.079 1 307 29 29 SER N N 125.933 0.004 1 308 30 30 ALA H H 7.181 0.001 1 309 30 30 ALA HA H 4.062 0.03 1 310 30 30 ALA HB H 1.314 0.03 1 311 30 30 ALA C C 176.564 0.3 1 312 30 30 ALA CA C 53.135 0.115 1 313 30 30 ALA CB C 18.272 0.074 1 314 30 30 ALA N N 124.613 0.004 1 315 31 31 SER H H 9.762 0.002 1 316 31 31 SER HA H 4.682 0.03 1 317 31 31 SER HB2 H 3.766 0.03 1 318 31 31 SER HB3 H 3.902 0.03 1 319 31 31 SER C C 177.502 0.3 1 320 31 31 SER CA C 55.771 0.067 1 321 31 31 SER CB C 63.707 0.037 1 322 31 31 SER N N 116.862 0.005 1 323 32 32 PHE H H 7.571 0.003 1 324 32 32 PHE HA H 4.147 0.026 1 325 32 32 PHE HB2 H 2.926 0.023 1 326 32 32 PHE HB3 H 2.977 0.03 1 327 32 32 PHE HD1 H 6.966 0.004 3 328 32 32 PHE HD2 H 6.966 0.004 3 329 32 32 PHE HE1 H 6.651 0.03 3 330 32 32 PHE HE2 H 6.651 0.03 3 331 32 32 PHE C C 176.294 0.3 1 332 32 32 PHE CA C 59.695 0.028 1 333 32 32 PHE CB C 37.116 0.036 1 334 32 32 PHE CD1 C 130.754 0.3 3 335 32 32 PHE CD2 C 130.754 0.3 3 336 32 32 PHE CE1 C 128.542 0.3 3 337 32 32 PHE CE2 C 128.542 0.3 3 338 32 32 PHE N N 126.568 0.058 1 339 33 33 VAL H H 8.655 0.019 1 340 33 33 VAL HA H 4.105 0.03 1 341 33 33 VAL HB H 1.904 0.03 1 342 33 33 VAL HG1 H 0.857 0.03 1 343 33 33 VAL HG2 H 0.908 0.03 1 344 33 33 VAL C C 178.739 0.3 1 345 33 33 VAL CA C 64.905 0.052 1 346 33 33 VAL CB C 32.601 0.038 1 347 33 33 VAL CG1 C 20.392 0.3 1 348 33 33 VAL CG2 C 21.172 0.3 1 349 33 33 VAL N N 116.373 0.025 1 350 34 34 GLU H H 8.134 0.001 1 351 34 34 GLU HA H 3.964 0.03 1 352 34 34 GLU HB2 H 1.823 0.03 1 353 34 34 GLU HB3 H 1.949 0.03 1 354 34 34 GLU HG2 H 2.241 0.03 1 355 34 34 GLU HG3 H 2.241 0.03 1 356 34 34 GLU C C 177.549 0.3 1 357 34 34 GLU CA C 60.098 0.019 1 358 34 34 GLU CB C 29.419 0.025 1 359 34 34 GLU CG C 36.742 0.3 1 360 34 34 GLU N N 116.347 0.010 1 361 35 35 ASP H H 7.825 0.003 1 362 35 35 ASP HA H 4.929 0.001 1 363 35 35 ASP HB2 H 2.669 0.03 1 364 35 35 ASP HB3 H 3.053 0.03 1 365 35 35 ASP C C 177.587 0.3 1 366 35 35 ASP CA C 56.148 0.092 1 367 35 35 ASP CB C 42.176 0.018 1 368 35 35 ASP N N 113.623 0.008 1 369 36 36 LEU H H 7.154 0.003 1 370 36 36 LEU HA H 4.530 0.007 1 371 36 36 LEU HB2 H 2.257 0.03 1 372 36 36 LEU HB3 H 2.257 0.03 1 373 36 36 LEU HG H 1.631 0.03 1 374 36 36 LEU HD1 H 0.741 0.03 1 375 36 36 LEU HD2 H 0.741 0.03 1 376 36 36 LEU C C 177.025 0.3 1 377 36 36 LEU CA C 54.468 0.082 1 378 36 36 LEU CB C 42.160 0.015 1 379 36 36 LEU CG C 26.771 0.3 1 380 36 36 LEU CD1 C 22.156 0.3 1 381 36 36 LEU N N 115.426 0.007 1 382 37 37 GLY H H 7.278 0.002 1 383 37 37 GLY HA2 H 3.827 0.012 1 384 37 37 GLY HA3 H 3.865 0.03 1 385 37 37 GLY C C 174.400 0.3 1 386 37 37 GLY CA C 46.507 0.097 1 387 37 37 GLY N N 106.543 0.025 1 388 38 38 ALA H H 8.491 0.001 1 389 38 38 ALA HA H 4.403 0.020 1 390 38 38 ALA HB H 1.135 0.008 1 391 38 38 ALA C C 177.338 0.3 1 392 38 38 ALA CA C 52.382 0.233 1 393 38 38 ALA CB C 20.153 0.024 1 394 38 38 ALA N N 122.871 0.014 1 395 39 39 ASP H H 9.040 0.003 1 396 39 39 ASP HA H 4.866 0.006 1 397 39 39 ASP HB2 H 2.686 0.03 1 398 39 39 ASP HB3 H 3.038 0.03 1 399 39 39 ASP C C 177.569 0.3 1 400 39 39 ASP CA C 51.926 0.101 1 401 39 39 ASP CB C 42.168 0.3 1 402 39 39 ASP N N 121.448 0.015 1 403 40 40 SER H H 8.234 0.002 1 404 40 40 SER HA H 4.236 0.03 1 405 40 40 SER HB2 H 4.093 0.03 1 406 40 40 SER HB3 H 4.051 0.03 1 407 40 40 SER C C 175.886 0.3 1 408 40 40 SER CA C 60.329 0.101 1 409 40 40 SER CB C 65.251 0.3 1 410 40 40 SER N N 113.744 0.012 1 411 41 41 LEU H H 7.939 0.001 1 412 41 41 LEU HA H 4.162 0.03 1 413 41 41 LEU HB2 H 1.643 0.03 1 414 41 41 LEU HB3 H 1.643 0.03 1 415 41 41 LEU HG H 1.576 0.03 1 416 41 41 LEU HD1 H 0.810 0.03 1 417 41 41 LEU HD2 H 0.810 0.03 1 418 41 41 LEU C C 179.041 0.3 1 419 41 41 LEU CA C 57.486 0.043 1 420 41 41 LEU CB C 40.986 0.011 1 421 41 41 LEU CG C 27.057 0.3 1 422 41 41 LEU CD1 C 24.042 0.3 1 423 41 41 LEU N N 124.281 0.010 1 424 42 42 ASP H H 8.346 0.001 1 425 42 42 ASP HA H 4.292 0.03 1 426 42 42 ASP HB2 H 2.363 0.03 1 427 42 42 ASP HB3 H 2.925 0.03 1 428 42 42 ASP C C 179.424 0.3 1 429 42 42 ASP CA C 57.002 0.3 1 430 42 42 ASP CB C 41.253 0.3 1 431 42 42 ASP N N 119.613 0.018 1 432 43 43 THR H H 7.991 0.001 1 433 43 43 THR HA H 3.614 0.03 1 434 43 43 THR HB H 4.213 0.03 1 435 43 43 THR HG2 H 1.118 0.03 1 436 43 43 THR C C 175.876 0.3 1 437 43 43 THR CA C 66.575 0.076 1 438 43 43 THR CB C 67.830 0.047 1 439 43 43 THR CG2 C 22.118 0.3 1 440 43 43 THR N N 112.234 0.007 1 441 44 44 VAL H H 7.213 0.001 1 442 44 44 VAL HA H 3.585 0.03 1 443 44 44 VAL HB H 2.132 0.03 1 444 44 44 VAL HG1 H 0.889 0.03 1 445 44 44 VAL HG2 H 1.003 0.03 1 446 44 44 VAL C C 178.763 0.3 1 447 44 44 VAL CA C 66.462 0.3 1 448 44 44 VAL CB C 31.746 0.3 1 449 44 44 VAL CG1 C 22.457 0.3 2 450 44 44 VAL CG2 C 20.768 0.3 2 451 44 44 VAL N N 122.499 0.003 1 452 45 45 GLU H H 7.748 0.002 1 453 45 45 GLU HA H 3.939 0.03 1 454 45 45 GLU HB2 H 2.019 0.03 1 455 45 45 GLU HB3 H 2.222 0.03 1 456 45 45 GLU HG2 H 2.414 0.03 1 457 45 45 GLU HG3 H 2.414 0.03 1 458 45 45 GLU C C 179.220 0.3 1 459 45 45 GLU CA C 59.343 0.046 1 460 45 45 GLU CB C 28.662 0.013 1 461 45 45 GLU CG C 36.048 0.3 1 462 45 45 GLU N N 118.895 0.006 1 463 46 46 LEU H H 8.199 0.002 1 464 46 46 LEU HA H 3.771 0.03 1 465 46 46 LEU HB2 H 1.628 0.03 1 466 46 46 LEU HB3 H 1.628 0.03 1 467 46 46 LEU HG H 1.311 0.03 1 468 46 46 LEU HD1 H 1.137 0.03 1 469 46 46 LEU HD2 H 0.385 0.03 1 470 46 46 LEU C C 177.695 0.3 1 471 46 46 LEU CA C 58.482 0.023 1 472 46 46 LEU CB C 41.729 0.058 1 473 46 46 LEU CG C 27.312 0.3 1 474 46 46 LEU CD1 C 24.491 0.3 1 475 46 46 LEU N N 121.889 0.096 1 476 47 47 VAL H H 7.932 0.002 1 477 47 47 VAL HA H 3.292 0.03 1 478 47 47 VAL HB H 2.110 0.03 1 479 47 47 VAL HG1 H 0.774 0.03 1 480 47 47 VAL HG2 H 0.890 0.03 1 481 47 47 VAL C C 178.011 0.3 1 482 47 47 VAL CA C 68.192 0.023 1 483 47 47 VAL CB C 31.052 0.099 1 484 47 47 VAL CG1 C 21.476 0.3 1 485 47 47 VAL CG2 C 22.984 0.3 1 486 47 47 VAL N N 119.641 0.021 1 487 48 48 MET H H 7.778 0.003 1 488 48 48 MET HA H 4.338 0.03 1 489 48 48 MET HB2 H 2.486 0.03 1 490 48 48 MET HB3 H 2.486 0.03 1 491 48 48 MET HG2 H 2.680 0.03 1 492 48 48 MET HG3 H 2.650 0.03 1 493 48 48 MET HE H 2.057 0.03 1 494 48 48 MET C C 178.780 0.3 1 495 48 48 MET CA C 59.267 0.038 1 496 48 48 MET CB C 32.462 0.286 1 497 48 48 MET CG C 31.918 0.3 1 498 48 48 MET CE C 14.610 0.3 1 499 48 48 MET N N 117.829 0.104 1 500 49 49 ALA H H 7.989 0.002 1 501 49 49 ALA HA H 4.170 0.03 1 502 49 49 ALA HB H 1.430 0.03 1 503 49 49 ALA C C 171.458 0.3 1 504 49 49 ALA CA C 55.053 0.007 1 505 49 49 ALA CB C 18.116 0.030 1 506 49 49 ALA N N 122.340 0.095 1 507 50 50 LEU H H 8.334 0.002 1 508 50 50 LEU HA H 4.127 0.03 1 509 50 50 LEU HB2 H 2.249 0.03 1 510 50 50 LEU HB3 H 2.249 0.03 1 511 50 50 LEU HG H 1.239 0.03 1 512 50 50 LEU HD1 H 0.928 0.03 1 513 50 50 LEU HD2 H 0.653 0.03 1 514 50 50 LEU C C 178.714 0.3 1 515 50 50 LEU CA C 58.246 0.074 1 516 50 50 LEU CB C 42.087 0.013 1 517 50 50 LEU CD1 C 23.641 0.3 1 518 50 50 LEU CD2 C 25.178 0.3 1 519 50 50 LEU N N 120.281 0.016 1 520 51 51 GLU H H 8.467 0.002 1 521 51 51 GLU HA H 4.012 0.03 1 522 51 51 GLU HB2 H 2.394 0.03 1 523 51 51 GLU HB3 H 2.232 0.03 1 524 51 51 GLU HG2 H 2.680 0.03 1 525 51 51 GLU HG3 H 2.680 0.03 1 526 51 51 GLU C C 179.671 0.3 1 527 51 51 GLU CA C 59.931 0.010 1 528 51 51 GLU CB C 29.970 0.017 1 529 51 51 GLU CG C 36.418 0.3 1 530 51 51 GLU N N 119.131 0.014 1 531 52 52 GLU H H 7.797 0.002 1 532 52 52 GLU HA H 4.003 0.03 1 533 52 52 GLU HB2 H 2.032 0.03 1 534 52 52 GLU HB3 H 2.032 0.03 1 535 52 52 GLU HG2 H 2.189 0.03 1 536 52 52 GLU HG3 H 2.292 0.03 1 537 52 52 GLU C C 178.991 0.3 1 538 52 52 GLU CA C 58.867 0.3 1 539 52 52 GLU CB C 29.828 0.3 1 540 52 52 GLU CG C 35.781 0.3 1 541 52 52 GLU N N 117.224 0.020 1 542 53 53 GLU H H 7.987 0.002 1 543 53 53 GLU HA H 3.875 0.03 1 544 53 53 GLU HB2 H 0.569 0.005 1 545 53 53 GLU HB3 H 1.393 0.03 1 546 53 53 GLU HG2 H 1.579 0.001 1 547 53 53 GLU HG3 H 1.955 0.03 1 548 53 53 GLU C C 177.274 0.3 1 549 53 53 GLU CA C 58.453 0.046 1 550 53 53 GLU CB C 29.117 0.052 1 551 53 53 GLU CG C 34.084 0.005 1 552 53 53 GLU N N 119.165 0.006 1 553 54 54 PHE H H 7.796 0.002 1 554 54 54 PHE HA H 4.503 0.007 1 555 54 54 PHE HB2 H 2.640 0.006 1 556 54 54 PHE HB3 H 3.356 0.004 1 557 54 54 PHE HD1 H 7.498 0.002 3 558 54 54 PHE HD2 H 7.498 0.002 3 559 54 54 PHE HE1 H 7.018 0.009 3 560 54 54 PHE HE2 H 7.018 0.009 3 561 54 54 PHE C C 174.440 0.3 1 562 54 54 PHE CA C 58.378 0.028 1 563 54 54 PHE CB C 38.321 0.011 1 564 54 54 PHE CD1 C 132.543 0.3 3 565 54 54 PHE CD2 C 132.543 0.3 3 566 54 54 PHE CE1 C 132.541 0.043 3 567 54 54 PHE CE2 C 132.541 0.043 3 568 54 54 PHE N N 111.232 0.011 1 569 55 55 GLU H H 7.733 0.001 1 570 55 55 GLU HA H 3.907 0.03 1 571 55 55 GLU HB2 H 2.069 0.03 1 572 55 55 GLU HB3 H 2.069 0.03 1 573 55 55 GLU HG2 H 2.160 0.03 1 574 55 55 GLU HG3 H 2.160 0.03 1 575 55 55 GLU C C 174.833 0.3 1 576 55 55 GLU CA C 57.056 0.034 1 577 55 55 GLU CB C 27.318 0.110 1 578 55 55 GLU CG C 36.709 0.3 1 579 55 55 GLU N N 120.837 0.007 1 580 56 56 THR H H 7.885 0.003 1 581 56 56 THR HA H 4.644 0.03 1 582 56 56 THR HB H 3.714 0.002 1 583 56 56 THR HG2 H 0.971 0.001 1 584 56 56 THR C C 171.674 0.3 1 585 56 56 THR CA C 60.218 0.020 1 586 56 56 THR CB C 71.527 0.115 1 587 56 56 THR CG2 C 19.182 0.024 1 588 56 56 THR N N 113.123 0.004 1 589 57 57 GLU H H 8.197 0.001 1 590 57 57 GLU HA H 4.406 0.035 1 591 57 57 GLU HB2 H 1.831 0.03 1 592 57 57 GLU HB3 H 1.955 0.03 1 593 57 57 GLU HG2 H 2.153 0.03 1 594 57 57 GLU HG3 H 2.153 0.03 1 595 57 57 GLU C C 176.160 0.3 1 596 57 57 GLU CA C 62.805 0.3 1 597 57 57 GLU CB C 32.738 0.3 1 598 57 57 GLU CG C 36.059 0.3 1 599 57 57 GLU CD C 51.105 0.3 1 600 57 57 GLU N N 123.539 0.018 1 601 58 58 ILE H H 9.733 0.008 1 602 58 58 ILE CA C 59.068 0.3 1 603 58 58 ILE CB C 37.795 0.3 1 604 58 58 ILE N N 110.241 0.014 1 605 59 59 PRO HA H 4.391 0.03 1 606 59 59 PRO HB2 H 1.936 0.03 1 607 59 59 PRO HB3 H 2.406 0.03 1 608 59 59 PRO HG2 H 1.815 0.03 1 609 59 59 PRO HG3 H 1.815 0.03 1 610 59 59 PRO HD2 H 3.627 0.03 1 611 59 59 PRO HD3 H 3.627 0.03 1 612 59 59 PRO C C 177.505 0.3 1 613 59 59 PRO CA C 62.623 0.3 1 614 59 59 PRO CB C 32.698 0.3 1 615 59 59 PRO CG C 27.487 0.3 1 616 59 59 PRO CD C 51.105 0.3 1 617 60 60 ASP H H 8.838 0.001 1 618 60 60 ASP HA H 4.164 0.03 1 619 60 60 ASP HB2 H 2.530 0.03 1 620 60 60 ASP HB3 H 2.637 0.03 1 621 60 60 ASP C C 177.619 0.3 1 622 60 60 ASP CA C 58.182 0.072 1 623 60 60 ASP CB C 40.154 0.037 1 624 60 60 ASP N N 124.342 0.010 1 625 61 61 GLU H H 9.110 0.005 1 626 61 61 GLU HA H 4.062 0.03 1 627 61 61 GLU HB2 H 1.940 0.03 1 628 61 61 GLU HB3 H 1.940 0.03 1 629 61 61 GLU HG2 H 2.133 0.03 1 630 61 61 GLU HG3 H 2.210 0.03 1 631 61 61 GLU C C 178.106 0.3 1 632 61 61 GLU CA C 58.978 0.007 1 633 61 61 GLU CB C 28.671 0.032 1 634 61 61 GLU CG C 35.924 0.3 1 635 61 61 GLU N N 116.724 0.015 1 636 62 62 LYS H H 7.260 0.002 1 637 62 62 LYS HA H 4.138 0.03 1 638 62 62 LYS HB2 H 1.640 0.03 1 639 62 62 LYS HB3 H 1.640 0.03 1 640 62 62 LYS HG2 H 1.366 0.03 1 641 62 62 LYS HG3 H 1.366 0.03 1 642 62 62 LYS HD2 H 1.514 0.03 1 643 62 62 LYS HD3 H 1.514 0.03 1 644 62 62 LYS HE2 H 3.003 0.03 1 645 62 62 LYS HE3 H 3.003 0.03 1 646 62 62 LYS C C 178.577 0.3 1 647 62 62 LYS CA C 56.269 0.065 1 648 62 62 LYS CB C 31.786 0.010 1 649 62 62 LYS CG C 24.839 0.3 1 650 62 62 LYS CD C 28.099 0.3 1 651 62 62 LYS CE C 42.205 0.3 1 652 62 62 LYS N N 116.476 0.004 1 653 63 63 ALA H H 8.395 0.003 1 654 63 63 ALA HA H 3.533 0.03 1 655 63 63 ALA HB H 1.306 0.03 1 656 63 63 ALA C C 179.550 0.3 1 657 63 63 ALA CA C 55.211 0.023 1 658 63 63 ALA CB C 18.469 0.046 1 659 63 63 ALA N N 123.709 0.014 1 660 64 64 GLU H H 7.569 0.004 1 661 64 64 GLU HA H 3.964 0.03 1 662 64 64 GLU HB2 H 1.925 0.03 1 663 64 64 GLU HB3 H 1.925 0.03 1 664 64 64 GLU HG2 H 2.214 0.03 1 665 64 64 GLU HG3 H 2.214 0.03 1 666 64 64 GLU C C 176.597 0.3 1 667 64 64 GLU CA C 57.980 0.019 1 668 64 64 GLU CB C 29.688 0.079 1 669 64 64 GLU CG C 35.841 0.3 1 670 64 64 GLU N N 113.901 0.182 1 671 65 65 LYS H H 7.070 0.003 1 672 65 65 LYS HA H 4.262 0.03 1 673 65 65 LYS HB2 H 2.064 0.03 1 674 65 65 LYS HB3 H 2.064 0.03 1 675 65 65 LYS HG2 H 1.349 0.03 1 676 65 65 LYS HG3 H 1.473 0.03 1 677 65 65 LYS HD2 H 1.601 0.03 1 678 65 65 LYS HD3 H 1.689 0.03 1 679 65 65 LYS HE2 H 2.955 0.03 1 680 65 65 LYS HE3 H 2.955 0.03 1 681 65 65 LYS C C 175.940 0.3 1 682 65 65 LYS CA C 54.860 0.038 1 683 65 65 LYS CB C 32.350 0.061 1 684 65 65 LYS CG C 24.843 0.3 1 685 65 65 LYS CD C 28.383 0.3 1 686 65 65 LYS CE C 42.156 0.3 1 687 65 65 LYS N N 114.749 0.017 1 688 66 66 ILE H H 7.460 0.002 1 689 66 66 ILE HA H 3.993 0.03 1 690 66 66 ILE HB H 1.899 0.03 1 691 66 66 ILE HG12 H 0.781 0.03 1 692 66 66 ILE HG13 H 0.781 0.03 1 693 66 66 ILE HG2 H 0.218 0.050 1 694 66 66 ILE HD1 H 0.579 0.054 1 695 66 66 ILE C C 173.998 0.3 1 696 66 66 ILE CA C 62.049 0.053 1 697 66 66 ILE CB C 36.610 0.017 1 698 66 66 ILE CG1 C 26.452 0.3 1 699 66 66 ILE CG2 C 16.809 0.106 1 700 66 66 ILE CD1 C 12.703 0.167 1 701 66 66 ILE N N 123.247 0.008 1 702 67 67 THR H H 9.266 0.003 1 703 67 67 THR HA H 4.667 0.03 1 704 67 67 THR HB H 4.236 0.001 1 705 67 67 THR HG2 H 1.056 0.03 1 706 67 67 THR C C 174.529 0.3 1 707 67 67 THR CA C 61.877 0.3 1 708 67 67 THR CB C 70.950 0.102 1 709 67 67 THR CG2 C 21.420 0.3 1 710 67 67 THR N N 116.321 0.008 1 711 68 68 THR H H 7.335 0.003 1 712 68 68 THR HA H 4.580 0.03 1 713 68 68 THR HB H 3.939 0.004 1 714 68 68 THR HG2 H 0.857 0.03 1 715 68 68 THR C C 174.083 0.3 1 716 68 68 THR CA C 57.630 0.219 1 717 68 68 THR CB C 73.689 0.050 1 718 68 68 THR CG2 C 21.106 0.3 1 719 68 68 THR N N 113.143 0.021 1 720 69 69 VAL H H 7.970 0.001 1 721 69 69 VAL HA H 3.333 0.03 1 722 69 69 VAL HB H 2.429 0.03 1 723 69 69 VAL HG1 H 0.718 0.03 1 724 69 69 VAL HG2 H 1.050 0.03 1 725 69 69 VAL C C 178.000 0.3 1 726 69 69 VAL CA C 67.526 0.3 1 727 69 69 VAL CB C 30.993 0.3 1 728 69 69 VAL CG1 C 21.429 0.3 1 729 69 69 VAL CG2 C 23.986 0.3 1 730 69 69 VAL N N 120.779 0.013 1 731 70 70 GLN H H 8.355 0.001 1 732 70 70 GLN HA H 3.684 0.03 1 733 70 70 GLN HB2 H 1.705 0.03 1 734 70 70 GLN HB3 H 2.170 0.03 1 735 70 70 GLN HG2 H 2.302 0.03 1 736 70 70 GLN HG3 H 2.302 0.03 1 737 70 70 GLN HE21 H 7.076 0.03 1 738 70 70 GLN HE22 H 8.033 0.010 1 739 70 70 GLN C C 177.410 0.3 1 740 70 70 GLN CA C 58.382 0.3 1 741 70 70 GLN CB C 28.662 0.3 1 742 70 70 GLN CG C 33.259 0.3 1 743 70 70 GLN N N 117.974 0.3 1 744 70 70 GLN NE2 N 117.862 0.006 1 745 71 71 GLU H H 7.809 0.003 1 746 71 71 GLU HA H 4.058 0.03 1 747 71 71 GLU HB2 H 2.007 0.03 1 748 71 71 GLU HB3 H 2.007 0.03 1 749 71 71 GLU HG2 H 2.252 0.03 1 750 71 71 GLU HG3 H 2.395 0.03 1 751 71 71 GLU C C 180.170 0.3 1 752 71 71 GLU CA C 59.014 0.047 1 753 71 71 GLU CB C 29.780 0.059 1 754 71 71 GLU CG C 37.042 0.3 1 755 71 71 GLU N N 116.773 0.016 1 756 72 72 ALA H H 7.918 0.002 1 757 72 72 ALA HA H 3.980 0.03 1 758 72 72 ALA HB H 1.478 0.011 1 759 72 72 ALA C C 177.917 0.3 1 760 72 72 ALA CA C 55.881 0.151 1 761 72 72 ALA CB C 17.369 0.030 1 762 72 72 ALA N N 123.010 0.014 1 763 73 73 ILE H H 8.209 0.001 1 764 73 73 ILE HA H 3.159 0.03 1 765 73 73 ILE HB H 1.901 0.03 1 766 73 73 ILE HG2 H 0.776 0.03 1 767 73 73 ILE HD1 H 0.646 0.03 1 768 73 73 ILE C C 177.077 0.3 1 769 73 73 ILE CA C 66.513 0.059 1 770 73 73 ILE CB C 38.404 0.069 1 771 73 73 ILE CG1 C 29.279 0.3 1 772 73 73 ILE CG2 C 16.829 0.3 1 773 73 73 ILE CD1 C 15.369 0.3 1 774 73 73 ILE N N 118.181 0.007 1 775 74 74 ASP H H 9.053 0.002 1 776 74 74 ASP HA H 4.157 0.03 1 777 74 74 ASP HB2 H 2.580 0.03 1 778 74 74 ASP HB3 H 2.609 0.03 1 779 74 74 ASP C C 179.392 0.3 1 780 74 74 ASP CA C 57.240 0.014 1 781 74 74 ASP CB C 39.774 0.042 1 782 74 74 ASP N N 117.555 0.011 1 783 75 75 TYR H H 7.883 0.001 1 784 75 75 TYR HA H 4.048 0.007 1 785 75 75 TYR HB2 H 3.023 0.003 1 786 75 75 TYR HB3 H 3.070 0.03 1 787 75 75 TYR HD1 H 6.819 0.004 3 788 75 75 TYR HD2 H 6.819 0.004 3 789 75 75 TYR HE1 H 6.373 0.005 3 790 75 75 TYR HE2 H 6.373 0.005 3 791 75 75 TYR C C 178.666 0.3 1 792 75 75 TYR CA C 62.774 0.076 1 793 75 75 TYR CB C 38.509 0.026 1 794 75 75 TYR CD1 C 132.504 0.075 3 795 75 75 TYR CD2 C 132.504 0.075 3 796 75 75 TYR CE1 C 117.834 0.069 3 797 75 75 TYR CE2 C 117.834 0.069 3 798 75 75 TYR N N 120.264 0.008 1 799 76 76 ILE H H 8.076 0.001 1 800 76 76 ILE HA H 3.437 0.03 1 801 76 76 ILE HB H 1.690 0.03 1 802 76 76 ILE HG12 H 1.400 0.03 1 803 76 76 ILE HG13 H 1.400 0.03 1 804 76 76 ILE HG2 H 0.962 0.03 1 805 76 76 ILE HD1 H 0.364 0.003 1 806 76 76 ILE C C 179.225 0.3 1 807 76 76 ILE CA C 63.784 0.017 1 808 76 76 ILE CB C 35.744 0.049 1 809 76 76 ILE CG1 C 27.100 0.3 1 810 76 76 ILE CG2 C 16.994 0.081 1 811 76 76 ILE CD1 C 10.576 0.065 1 812 76 76 ILE N N 121.607 0.007 1 813 77 77 VAL H H 8.835 0.002 1 814 77 77 VAL HA H 3.408 0.03 1 815 77 77 VAL HB H 2.009 0.03 1 816 77 77 VAL HG1 H 0.815 0.03 1 817 77 77 VAL HG2 H 0.993 0.03 1 818 77 77 VAL C C 178.400 0.3 1 819 77 77 VAL CA C 66.831 0.012 1 820 77 77 VAL CB C 31.949 0.004 1 821 77 77 VAL CG1 C 20.801 0.3 1 822 77 77 VAL CG2 C 23.472 0.3 1 823 77 77 VAL N N 119.997 0.027 1 824 78 78 ALA H H 7.503 0.003 1 825 78 78 ALA HA H 4.049 0.03 1 826 78 78 ALA HB H 1.160 0.004 1 827 78 78 ALA C C 177.964 0.3 1 828 78 78 ALA CA C 53.552 0.092 1 829 78 78 ALA CB C 18.276 0.077 1 830 78 78 ALA N N 118.465 0.021 1 831 79 79 HIS H H 7.461 0.001 1 832 79 79 HIS HA H 4.477 0.018 1 833 79 79 HIS HB2 H 2.436 0.03 1 834 79 79 HIS HB3 H 3.462 0.03 1 835 79 79 HIS C C 173.865 0.3 1 836 79 79 HIS CA C 56.756 0.042 1 837 79 79 HIS CB C 28.377 0.201 1 838 79 79 HIS N N 114.096 0.005 1 839 80 80 GLN H H 7.497 0.001 1 840 80 80 GLN HA H 4.357 0.001 1 841 80 80 GLN HB2 H 2.010 0.03 1 842 80 80 GLN HB3 H 2.138 0.03 1 843 80 80 GLN HG2 H 2.484 0.03 1 844 80 80 GLN HG3 H 2.363 0.03 1 845 80 80 GLN HE21 H 6.908 0.002 1 846 80 80 GLN HE22 H 7.536 0.001 1 847 80 80 GLN C C 175.058 0.3 1 848 80 80 GLN CA C 56.223 0.061 1 849 80 80 GLN CB C 29.756 0.086 1 850 80 80 GLN CG C 34.242 0.061 1 851 80 80 GLN CD C 180.376 0.033 1 852 80 80 GLN N N 120.245 0.007 1 853 80 80 GLN NE2 N 112.671 0.207 1 854 81 81 GLN H H 8.057 0.001 1 855 81 81 GLN HE21 H 6.760 0.001 1 856 81 81 GLN HE22 H 7.458 0.004 1 857 81 81 GLN CA C 57.512 0.3 1 858 81 81 GLN CB C 30.162 0.3 1 859 81 81 GLN N N 126.483 0.041 1 860 81 81 GLN NE2 N 112.275 0.335 1 stop_ save_