data_18820 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N assignments of the Apo-acyl carrier protein-1 of Pseudomonas aeruginosa. ; _BMRB_accession_number 18820 _BMRB_flat_file_name bmr18820.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" 373 "13C chemical shifts" 186 "15N chemical shifts" 73 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 18821 ApoAcpP 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-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ApoAcpP-1 $ApoAcpP-1 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-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ApoAcpP-1 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'acyl group carriers in bacterial fatty acid biosynthesis' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; MDDIETRVRKLVAARFGVEE CDIRLDSDFRNDFGAESLEV VELVMALEAEFGVEIADDDA ERIETVRQAIDYLEEAVPT ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 ASP 4 ILE 5 GLU 6 THR 7 ARG 8 VAL 9 ARG 10 LYS 11 LEU 12 VAL 13 ALA 14 ALA 15 ARG 16 PHE 17 GLY 18 VAL 19 GLU 20 GLU 21 CYS 22 ASP 23 ILE 24 ARG 25 LEU 26 ASP 27 SER 28 ASP 29 PHE 30 ARG 31 ASN 32 ASP 33 PHE 34 GLY 35 ALA 36 GLU 37 SER 38 LEU 39 GLU 40 VAL 41 VAL 42 GLU 43 LEU 44 VAL 45 MET 46 ALA 47 LEU 48 GLU 49 ALA 50 GLU 51 PHE 52 GLY 53 VAL 54 GLU 55 ILE 56 ALA 57 ASP 58 ASP 59 ASP 60 ALA 61 GLU 62 ARG 63 ILE 64 GLU 65 THR 66 VAL 67 ARG 68 GLN 69 ALA 70 ILE 71 ASP 72 TYR 73 LEU 74 GLU 75 GLU 76 ALA 77 VAL 78 PRO 79 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 DBJ BAK89639 "putative acyl carrier protein [Pseudomonas aeruginosa NCGM2.S1]" 100.00 79 98.73 98.73 1.42e-44 DBJ BAP23701 "putative acyl carrier protein [Pseudomonas aeruginosa]" 100.00 79 98.73 98.73 1.42e-44 DBJ BAP51301 "putative acyl carrier protein [Pseudomonas aeruginosa]" 100.00 79 98.73 98.73 1.42e-44 DBJ BAQ40472 "putative acyl carrier protein [Pseudomonas aeruginosa]" 100.00 79 98.73 98.73 1.42e-44 DBJ BAR68359 "acyl carrier protein 2 [Pseudomonas aeruginosa]" 100.00 79 100.00 100.00 2.81e-45 EMBL CAW28181 "probable acyl carrier protein [Pseudomonas aeruginosa LESB58]" 100.00 79 100.00 100.00 2.81e-45 EMBL CCQ87170 "Acyl carrier protein [Pseudomonas aeruginosa 18A]" 100.00 79 100.00 100.00 2.81e-45 EMBL CDH71178 "hypothetical protein P38_2921 [Pseudomonas aeruginosa MH38]" 100.00 79 98.73 98.73 1.42e-44 EMBL CDH77747 "hypothetical protein PAMH27_3354 [Pseudomonas aeruginosa MH27]" 100.00 79 98.73 98.73 1.42e-44 EMBL CDI90080 "putative acyl carrier protein [Pseudomonas aeruginosa PA38182]" 100.00 79 98.73 98.73 1.42e-44 GB AAC38778 "AcpP-like protein [Pseudomonas aeruginosa]" 100.00 79 100.00 100.00 2.81e-45 GB AAG05258 "probable acyl carrier protein [Pseudomonas aeruginosa PAO1]" 100.00 79 100.00 100.00 2.81e-45 GB AAT50654 "PA1869, partial [synthetic construct]" 100.00 80 100.00 100.00 3.36e-45 GB ABJ11059 "putative acyl carrier protein [Pseudomonas aeruginosa UCBPP-PA14]" 100.00 79 98.73 98.73 1.42e-44 GB AEO75655 "putative acyl carrier protein [Pseudomonas aeruginosa M18]" 100.00 79 98.73 98.73 1.01e-44 REF NP_250560 "acyl carrier protein [Pseudomonas aeruginosa PAO1]" 100.00 79 100.00 100.00 2.81e-45 REF WP_003106681 "MULTISPECIES: acyl carrier protein [Pseudomonas]" 100.00 79 100.00 100.00 2.81e-45 REF WP_003108704 "acyl carrier protein [Pseudomonas aeruginosa]" 100.00 79 97.47 97.47 1.89e-43 REF WP_003132735 "MULTISPECIES: acyl carrier protein [Pseudomonas]" 100.00 79 98.73 98.73 1.42e-44 REF WP_009876275 "MULTISPECIES: acyl carrier protein [Pseudomonas]" 100.00 79 98.73 98.73 1.01e-44 SP O52658 "RecName: Full=Acyl carrier protein 2; Short=ACP 2" 100.00 79 100.00 100.00 2.81e-45 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ApoAcpP-1 '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-1 'recombinant technology' . Escherichia coli . pET14b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-ApoAcpP-1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ApoAcpP-1 1.0 mM '[U-99% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_13C15N-ApoAcpP-1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ApoAcpP-1 1.0 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 2 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-1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $13C15N-ApoAcpP-1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $13C15N-ApoAcpP-1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C15N-ApoAcpP-1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C15N-ApoAcpP-1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C15N-ApoAcpP-1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $13C15N-ApoAcpP-1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $13C15N-ApoAcpP-1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C15N-ApoAcpP-1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N-ApoAcpP-1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $13C15N-ApoAcpP-1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $13C15N-ApoAcpP-1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 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-1 $13C15N-ApoAcpP-1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ApoAcpP-1 _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 ASP H H 8.261 0.03 1 2 2 2 ASP HA H 4.539 0.03 1 3 2 2 ASP HB2 H 2.637 0.03 1 4 2 2 ASP HB3 H 2.703 0.03 1 5 2 2 ASP CA C 54.600 0.3 1 6 2 2 ASP N N 120.863 0.3 1 7 3 3 ASP H H 8.217 0.001 1 8 3 3 ASP HA H 4.485 0.03 1 9 3 3 ASP HB2 H 2.723 0.03 1 10 3 3 ASP HB3 H 2.791 0.03 1 11 3 3 ASP C C 176.840 0.3 1 12 3 3 ASP CA C 55.243 0.3 1 13 3 3 ASP N N 120.099 0.004 1 14 4 4 ILE H H 7.994 0.005 1 15 4 4 ILE HA H 3.698 0.03 1 16 4 4 ILE HB H 1.870 0.03 1 17 4 4 ILE HG12 H 1.626 0.03 1 18 4 4 ILE HG13 H 1.626 0.03 1 19 4 4 ILE HG2 H 0.884 0.03 1 20 4 4 ILE HD1 H 0.663 0.016 1 21 4 4 ILE C C 177.418 0.3 1 22 4 4 ILE CA C 66.007 0.3 1 23 4 4 ILE CD1 C 12.990 0.3 1 24 4 4 ILE N N 119.232 0.012 1 25 5 5 GLU H H 8.617 0.004 1 26 5 5 GLU HA H 3.625 0.03 1 27 5 5 GLU HB2 H 1.976 0.03 1 28 5 5 GLU HB3 H 1.976 0.03 1 29 5 5 GLU HG2 H 2.108 0.03 1 30 5 5 GLU HG3 H 2.108 0.03 1 31 5 5 GLU C C 178.087 0.3 1 32 5 5 GLU CA C 60.546 0.3 1 33 5 5 GLU N N 119.611 0.003 1 34 6 6 THR H H 8.134 0.003 1 35 6 6 THR HG2 H 1.165 0.03 1 36 6 6 THR C C 176.497 0.3 1 37 6 6 THR N N 115.021 0.008 1 38 7 7 ARG H H 8.014 0.002 1 39 7 7 ARG HA H 3.910 0.03 1 40 7 7 ARG HB2 H 1.858 0.03 1 41 7 7 ARG HB3 H 2.014 0.03 1 42 7 7 ARG HG2 H 1.609 0.012 1 43 7 7 ARG HG3 H 1.621 0.03 1 44 7 7 ARG HD2 H 2.977 0.03 1 45 7 7 ARG HD3 H 2.977 0.03 1 46 7 7 ARG C C 179.530 0.3 1 47 7 7 ARG CA C 59.869 0.3 1 48 7 7 ARG CG C 27.395 0.3 1 49 7 7 ARG N N 120.492 0.022 1 50 8 8 VAL H H 8.929 0.003 1 51 8 8 VAL HA H 3.564 0.03 1 52 8 8 VAL HB H 2.099 0.03 1 53 8 8 VAL HG1 H 0.877 0.010 1 54 8 8 VAL HG2 H 0.965 0.002 1 55 8 8 VAL C C 177.502 0.3 1 56 8 8 VAL CA C 67.806 0.3 1 57 8 8 VAL CG1 C 21.612 0.3 1 58 8 8 VAL CG2 C 25.113 0.3 1 59 8 8 VAL N N 119.732 0.015 1 60 9 9 ARG H H 8.543 0.003 1 61 9 9 ARG HA H 3.640 0.03 1 62 9 9 ARG HB2 H 1.837 0.03 1 63 9 9 ARG HB3 H 1.914 0.03 1 64 9 9 ARG HG2 H 1.387 0.03 1 65 9 9 ARG HG3 H 1.387 0.03 1 66 9 9 ARG HD2 H 3.185 0.004 1 67 9 9 ARG HD3 H 3.185 0.004 1 68 9 9 ARG C C 177.873 0.3 1 69 9 9 ARG CA C 61.362 0.3 1 70 9 9 ARG CB C 30.095 0.012 1 71 9 9 ARG CD C 43.537 0.3 1 72 9 9 ARG N N 118.632 0.004 1 73 10 10 LYS H H 7.872 0.001 1 74 10 10 LYS HA H 3.824 0.03 1 75 10 10 LYS HB2 H 1.779 0.03 1 76 10 10 LYS HB3 H 1.832 0.03 1 77 10 10 LYS HG2 H 1.367 0.03 1 78 10 10 LYS HG3 H 1.367 0.03 1 79 10 10 LYS HD2 H 1.547 0.03 1 80 10 10 LYS HD3 H 1.547 0.03 1 81 10 10 LYS HE2 H 2.851 0.03 1 82 10 10 LYS HE3 H 2.851 0.03 1 83 10 10 LYS C C 179.354 0.3 1 84 10 10 LYS CA C 59.943 0.3 1 85 10 10 LYS N N 116.357 0.001 1 86 11 11 LEU H H 7.660 0.002 1 87 11 11 LEU HA H 4.037 0.03 1 88 11 11 LEU HB3 H 1.804 0.03 1 89 11 11 LEU HD1 H 0.770 0.03 1 90 11 11 LEU C C 176.719 0.3 1 91 11 11 LEU CA C 58.260 0.3 1 92 11 11 LEU CD1 C 25.756 0.3 1 93 11 11 LEU N N 121.320 0.008 1 94 12 12 VAL H H 8.572 0.002 1 95 12 12 VAL HA H 3.280 0.03 1 96 12 12 VAL HB H 2.190 0.03 1 97 12 12 VAL C C 176.958 0.3 1 98 12 12 VAL CA C 66.887 0.3 1 99 12 12 VAL N N 120.228 0.008 1 100 13 13 ALA H H 8.182 0.002 1 101 13 13 ALA HA H 3.859 0.03 1 102 13 13 ALA HB H 1.396 0.03 1 103 13 13 ALA C C 179.746 0.3 1 104 13 13 ALA CA C 55.495 0.3 1 105 13 13 ALA N N 121.430 0.001 1 106 14 14 ALA H H 7.465 0.002 1 107 14 14 ALA HA H 4.044 0.03 1 108 14 14 ALA HB H 1.388 0.03 1 109 14 14 ALA C C 180.367 0.3 1 110 14 14 ALA CA C 54.208 0.3 1 111 14 14 ALA N N 117.124 0.018 1 112 15 15 ARG H H 7.913 0.004 1 113 15 15 ARG HA H 3.867 0.03 1 114 15 15 ARG HB2 H 1.196 0.03 1 115 15 15 ARG HB3 H 1.360 0.03 1 116 15 15 ARG HG2 H 1.104 0.03 1 117 15 15 ARG HG3 H 1.104 0.03 1 118 15 15 ARG HD2 H 2.896 0.03 1 119 15 15 ARG HD3 H 2.896 0.03 1 120 15 15 ARG C C 177.887 0.3 1 121 15 15 ARG CA C 57.476 0.3 1 122 15 15 ARG N N 116.398 0.007 1 123 16 16 PHE H H 7.744 0.001 1 124 16 16 PHE HA H 4.800 0.006 1 125 16 16 PHE HB2 H 2.305 0.007 1 126 16 16 PHE HB3 H 3.281 0.004 1 127 16 16 PHE HD1 H 7.249 0.004 3 128 16 16 PHE HD2 H 7.249 0.004 3 129 16 16 PHE HE1 H 6.978 0.002 3 130 16 16 PHE HE2 H 6.978 0.002 3 131 16 16 PHE HZ H 6.650 0.003 1 132 16 16 PHE C C 175.630 0.3 1 133 16 16 PHE CA C 57.430 0.3 1 134 16 16 PHE CD1 C 129.877 0.030 3 135 16 16 PHE CD2 C 129.877 0.030 3 136 16 16 PHE CE1 C 128.202 0.029 3 137 16 16 PHE CE2 C 128.202 0.029 3 138 16 16 PHE CZ C 125.828 0.078 1 139 16 16 PHE N N 113.171 0.014 1 140 17 17 GLY H H 7.725 0.001 1 141 17 17 GLY HA2 H 3.827 0.03 1 142 17 17 GLY HA3 H 3.879 0.03 1 143 17 17 GLY C C 174.503 0.3 1 144 17 17 GLY CA C 47.320 0.3 1 145 17 17 GLY N N 110.398 0.018 1 146 18 18 VAL H H 7.347 0.005 1 147 18 18 VAL HA H 4.457 0.009 1 148 18 18 VAL HB H 1.987 0.03 1 149 18 18 VAL HG1 H 0.447 0.03 1 150 18 18 VAL HG2 H 0.744 0.03 1 151 18 18 VAL C C 174.777 0.3 1 152 18 18 VAL CA C 58.875 0.015 1 153 18 18 VAL N N 113.884 0.002 1 154 19 19 GLU H H 8.599 0.002 1 155 19 19 GLU HA H 4.196 0.008 1 156 19 19 GLU HB2 H 1.866 0.03 1 157 19 19 GLU HB3 H 2.171 0.03 1 158 19 19 GLU HG2 H 2.234 0.03 1 159 19 19 GLU HG3 H 2.333 0.03 1 160 19 19 GLU C C 178.785 0.3 1 161 19 19 GLU CA C 56.198 0.127 1 162 19 19 GLU N N 121.545 0.006 1 163 20 20 GLU H H 8.919 0.002 1 164 20 20 GLU HA H 3.669 0.03 1 165 20 20 GLU HB2 H 1.933 0.03 1 166 20 20 GLU HG2 H 2.223 0.016 1 167 20 20 GLU HG3 H 2.223 0.016 1 168 20 20 GLU C C 178.798 0.3 1 169 20 20 GLU CA C 60.626 0.3 1 170 20 20 GLU CG C 37.160 0.3 1 171 20 20 GLU N N 122.603 0.003 1 172 21 21 CYS H H 8.203 0.002 1 173 21 21 CYS HA H 4.336 0.03 1 174 21 21 CYS HB2 H 2.742 0.03 1 175 21 21 CYS HB3 H 3.144 0.03 1 176 21 21 CYS C C 174.616 0.3 1 177 21 21 CYS CA C 58.762 0.3 1 178 21 21 CYS N N 113.332 0.004 1 179 22 22 ASP H H 7.740 0.002 1 180 22 22 ASP HA H 4.715 0.03 1 181 22 22 ASP HB2 H 2.697 0.03 1 182 22 22 ASP HB3 H 2.829 0.03 1 183 22 22 ASP C C 175.602 0.3 1 184 22 22 ASP CA C 57.318 0.3 1 185 22 22 ASP N N 121.863 0.002 1 186 23 23 ILE H H 7.256 0.002 1 187 23 23 ILE HA H 3.969 0.03 1 188 23 23 ILE HB H 1.915 0.03 1 189 23 23 ILE HG12 H 1.700 0.03 1 190 23 23 ILE HG2 H 0.896 0.03 1 191 23 23 ILE HD1 H 0.722 0.03 1 192 23 23 ILE C C 175.052 0.3 1 193 23 23 ILE CA C 61.639 0.3 1 194 23 23 ILE N N 120.198 0.3 1 195 24 24 ARG H H 8.819 0.003 1 196 24 24 ARG HA H 4.688 0.011 1 197 24 24 ARG HB2 H 1.745 0.03 1 198 24 24 ARG HB3 H 1.905 0.03 1 199 24 24 ARG HG2 H 1.519 0.010 1 200 24 24 ARG HG3 H 1.519 0.010 1 201 24 24 ARG HD2 H 3.154 0.03 1 202 24 24 ARG HD3 H 3.154 0.03 1 203 24 24 ARG C C 177.214 0.3 1 204 24 24 ARG CA C 53.531 0.031 1 205 24 24 ARG CG C 27.066 0.3 1 206 25 25 LEU H H 8.734 0.001 1 207 25 25 LEU HA H 3.803 0.03 1 208 25 25 LEU HB3 H 1.707 0.03 1 209 25 25 LEU HD1 H 0.671 0.03 1 210 25 25 LEU HD2 H 0.835 0.03 1 211 25 25 LEU C C 176.835 0.3 1 212 25 25 LEU CA C 58.052 0.3 1 213 25 25 LEU N N 121.724 0.002 1 214 26 26 ASP H H 7.747 0.002 1 215 26 26 ASP HA H 4.673 0.03 1 216 26 26 ASP HB2 H 2.466 0.03 1 217 26 26 ASP HB3 H 2.686 0.03 1 218 26 26 ASP C C 175.843 0.3 1 219 26 26 ASP CA C 53.284 0.3 1 220 26 26 ASP N N 111.104 0.008 1 221 27 27 SER H H 7.463 0.001 1 222 27 27 SER HA H 3.917 0.03 1 223 27 27 SER HB2 H 3.355 0.03 1 224 27 27 SER HB3 H 3.733 0.03 1 225 27 27 SER C C 181.269 0.3 1 226 27 27 SER CA C 61.505 0.3 1 227 27 27 SER N N 117.702 0.001 1 228 28 28 ASP H H 9.134 0.004 1 229 28 28 ASP HA H 4.580 0.03 1 230 28 28 ASP HB2 H 2.196 0.03 1 231 28 28 ASP HB3 H 2.496 0.03 1 232 28 28 ASP C C 176.971 0.3 1 233 28 28 ASP CA C 51.992 0.3 1 234 28 28 ASP N N 126.509 0.003 1 235 29 29 PHE H H 7.523 0.001 1 236 29 29 PHE HA H 4.026 0.03 1 237 29 29 PHE HB2 H 2.735 0.03 1 238 29 29 PHE HB3 H 2.870 0.03 1 239 29 29 PHE HD1 H 6.951 0.03 3 240 29 29 PHE HD2 H 6.951 0.03 3 241 29 29 PHE C C 176.901 0.3 1 242 29 29 PHE CA C 60.859 0.3 1 243 29 29 PHE CD1 C 129.171 0.3 3 244 29 29 PHE CD2 C 129.171 0.3 3 245 29 29 PHE N N 123.963 0.006 1 246 30 30 ARG H H 8.448 0.002 1 247 30 30 ARG HA H 4.379 0.03 1 248 30 30 ARG HB2 H 1.686 0.03 1 249 30 30 ARG HB3 H 1.741 0.03 1 250 30 30 ARG HG2 H 1.539 0.03 1 251 30 30 ARG HG3 H 1.539 0.03 1 252 30 30 ARG HD2 H 3.153 0.03 1 253 30 30 ARG HD3 H 3.153 0.03 1 254 30 30 ARG C C 178.876 0.3 1 255 30 30 ARG CA C 58.429 0.3 1 256 30 30 ARG N N 116.797 0.3 1 257 31 31 ASN H H 9.153 0.003 1 258 31 31 ASN HA H 4.405 0.03 1 259 31 31 ASN HB2 H 2.354 0.03 1 260 31 31 ASN HB3 H 2.585 0.03 1 261 31 31 ASN C C 176.640 0.3 1 262 31 31 ASN CA C 55.539 0.3 1 263 31 31 ASN N N 117.289 0.003 1 264 32 32 ASP H H 8.542 0.002 1 265 32 32 ASP HA H 4.629 0.03 1 266 32 32 ASP HB2 H 2.057 0.03 1 267 32 32 ASP HB3 H 2.096 0.03 1 268 32 32 ASP C C 177.244 0.3 1 269 32 32 ASP CA C 56.173 0.3 1 270 32 32 ASP N N 116.178 0.002 1 271 33 33 PHE H H 6.564 0.002 1 272 33 33 PHE HA H 5.005 0.016 1 273 33 33 PHE HB2 H 2.789 0.03 1 274 33 33 PHE HB3 H 3.054 0.008 1 275 33 33 PHE HD1 H 6.860 0.003 3 276 33 33 PHE HD2 H 6.860 0.003 3 277 33 33 PHE HE1 H 7.004 0.003 3 278 33 33 PHE HE2 H 7.004 0.003 3 279 33 33 PHE C C 176.350 0.3 1 280 33 33 PHE CA C 54.876 0.3 1 281 33 33 PHE CD1 C 128.867 0.052 3 282 33 33 PHE CD2 C 128.867 0.052 3 283 33 33 PHE CE1 C 128.252 0.3 3 284 33 33 PHE CE2 C 128.252 0.3 3 285 33 33 PHE N N 113.668 0.004 1 286 34 34 GLY H H 7.064 0.002 1 287 34 34 GLY HA2 H 3.874 0.004 1 288 34 34 GLY HA3 H 3.905 0.006 1 289 34 34 GLY C C 174.485 0.3 1 290 34 34 GLY CA C 46.423 0.033 1 291 35 35 ALA H H 7.840 0.003 1 292 35 35 ALA HA H 4.296 0.03 1 293 35 35 ALA HB H 1.038 0.03 1 294 35 35 ALA C C 177.600 0.3 1 295 35 35 ALA CA C 52.367 0.3 1 296 35 35 ALA N N 122.174 0.3 1 297 36 36 GLU H H 8.720 0.005 1 298 36 36 GLU HA H 4.536 0.03 1 299 36 36 GLU HB2 H 1.925 0.03 1 300 36 36 GLU HB3 H 1.925 0.03 1 301 36 36 GLU HG2 H 2.351 0.03 1 302 36 36 GLU HG3 H 2.420 0.03 1 303 36 36 GLU C C 178.239 0.3 1 304 36 36 GLU CA C 54.915 0.3 1 305 36 36 GLU N N 120.694 0.013 1 306 37 37 SER H H 8.945 0.001 1 307 37 37 SER HA H 4.034 0.03 1 308 37 37 SER HB2 H 3.911 0.03 1 309 37 37 SER HB3 H 3.911 0.03 1 310 37 37 SER C C 179.310 0.3 1 311 37 37 SER CA C 62.804 0.3 1 312 37 37 SER N N 118.130 0.002 1 313 38 38 LEU H H 8.576 0.005 1 314 38 38 LEU HA H 4.053 0.03 1 315 38 38 LEU HB3 H 1.605 0.03 1 316 38 38 LEU HG H 1.536 0.03 1 317 38 38 LEU HD1 H 0.823 0.03 1 318 38 38 LEU HD2 H 0.809 0.03 1 319 38 38 LEU C C 178.728 0.3 1 320 38 38 LEU CA C 57.964 0.3 1 321 38 38 LEU N N 120.235 0.001 1 322 39 39 GLU H H 7.363 0.001 1 323 39 39 GLU HA H 4.053 0.03 1 324 39 39 GLU HB2 H 2.008 0.03 1 325 39 39 GLU HB3 H 2.008 0.03 1 326 39 39 GLU HG2 H 2.283 0.03 1 327 39 39 GLU HG3 H 2.283 0.03 1 328 39 39 GLU C C 179.478 0.3 1 329 39 39 GLU CA C 58.860 0.3 1 330 39 39 GLU N N 116.966 0.017 1 331 40 40 VAL H H 7.738 0.002 1 332 40 40 VAL HA H 3.385 0.03 1 333 40 40 VAL HB H 2.248 0.03 1 334 40 40 VAL HG1 H 0.880 0.03 1 335 40 40 VAL HG2 H 0.843 0.03 1 336 40 40 VAL CA C 67.482 0.3 1 337 40 40 VAL CB C 31.156 0.3 1 338 40 40 VAL N N 121.055 0.010 1 339 41 41 VAL H H 7.815 0.002 1 340 41 41 VAL HA H 3.431 0.03 1 341 41 41 VAL HB H 2.149 0.03 1 342 41 41 VAL HG1 H 0.862 0.003 1 343 41 41 VAL HG2 H 0.959 0.002 1 344 41 41 VAL C C 178.639 0.3 1 345 41 41 VAL CA C 67.344 0.3 1 346 41 41 VAL CB C 31.237 0.3 1 347 41 41 VAL CG1 C 22.864 0.3 1 348 41 41 VAL CG2 C 21.236 0.3 1 349 41 41 VAL N N 120.191 0.029 1 350 42 42 GLU H H 7.900 0.001 1 351 42 42 GLU HA H 3.911 0.03 1 352 42 42 GLU HB2 H 1.916 0.03 1 353 42 42 GLU HB3 H 2.018 0.03 1 354 42 42 GLU HG2 H 2.135 0.03 1 355 42 42 GLU HG3 H 2.452 0.03 1 356 42 42 GLU C C 179.546 0.3 1 357 42 42 GLU CA C 59.606 0.3 1 358 42 42 GLU N N 117.819 0.001 1 359 43 43 LEU H H 7.780 0.001 1 360 43 43 LEU HA H 3.870 0.03 1 361 43 43 LEU HB2 H 2.065 0.03 1 362 43 43 LEU HB3 H 2.065 0.03 1 363 43 43 LEU HG H 1.335 0.03 1 364 43 43 LEU HD1 H 1.258 0.03 1 365 43 43 LEU HD2 H 0.551 0.03 1 366 43 43 LEU C C 177.949 0.3 1 367 43 43 LEU CA C 58.046 0.3 1 368 43 43 LEU N N 122.727 0.001 1 369 44 44 VAL H H 8.409 0.001 1 370 44 44 VAL HA H 3.309 0.03 1 371 44 44 VAL HB H 2.216 0.03 1 372 44 44 VAL HG1 H 0.789 0.03 1 373 44 44 VAL HG2 H 0.905 0.03 1 374 44 44 VAL C C 178.212 0.3 1 375 44 44 VAL CA C 68.024 0.3 1 376 44 44 VAL N N 120.857 0.002 1 377 45 45 MET H H 8.283 0.005 1 378 45 45 MET HA H 4.329 0.03 1 379 45 45 MET HE H 2.535 0.03 1 380 45 45 MET C C 179.462 0.3 1 381 45 45 MET CA C 58.925 0.3 1 382 45 45 MET N N 118.250 0.013 1 383 46 46 ALA H H 7.996 0.002 1 384 46 46 ALA HA H 4.189 0.03 1 385 46 46 ALA HB H 1.508 0.03 1 386 46 46 ALA C C 181.108 0.3 1 387 46 46 ALA CA C 54.861 0.3 1 388 46 46 ALA N N 123.810 0.003 1 389 47 47 LEU H H 8.548 0.002 1 390 47 47 LEU HA H 4.041 0.03 1 391 47 47 LEU HB2 H 2.292 0.03 1 392 47 47 LEU HB3 H 2.292 0.03 1 393 47 47 LEU HG H 1.331 0.03 1 394 47 47 LEU HD1 H 0.912 0.03 1 395 47 47 LEU HD2 H 0.727 0.03 1 396 47 47 LEU C C 178.999 0.3 1 397 47 47 LEU CA C 58.114 0.3 1 398 47 47 LEU N N 120.851 0.004 1 399 48 48 GLU H H 8.482 0.002 1 400 48 48 GLU HA H 3.925 0.03 1 401 48 48 GLU HB2 H 2.376 0.008 1 402 48 48 GLU HB3 H 2.195 0.001 1 403 48 48 GLU HG2 H 2.689 0.001 1 404 48 48 GLU HG3 H 2.689 0.001 1 405 48 48 GLU C C 179.245 0.3 1 406 48 48 GLU CA C 60.105 0.3 1 407 48 48 GLU CB C 29.539 0.017 1 408 48 48 GLU CG C 35.989 0.3 1 409 48 48 GLU N N 118.844 0.013 1 410 49 49 ALA H H 7.662 0.001 1 411 49 49 ALA HA H 4.126 0.03 1 412 49 49 ALA HB H 1.439 0.03 1 413 49 49 ALA C C 180.057 0.3 1 414 49 49 ALA CA C 54.345 0.3 1 415 49 49 ALA N N 119.853 0.007 1 416 50 50 GLU H H 8.011 0.004 1 417 50 50 GLU HA H 3.884 0.03 1 418 50 50 GLU HG2 H 1.979 0.03 1 419 50 50 GLU HG3 H 1.979 0.03 1 420 50 50 GLU C C 177.397 0.3 1 421 50 50 GLU CA C 58.141 0.3 1 422 50 50 GLU N N 118.582 0.004 1 423 51 51 PHE H H 7.914 0.004 1 424 51 51 PHE HA H 4.421 0.03 1 425 51 51 PHE HB2 H 2.684 0.03 1 426 51 51 PHE HB3 H 3.223 0.03 1 427 51 51 PHE HD1 H 7.518 0.002 3 428 51 51 PHE HD2 H 7.518 0.002 3 429 51 51 PHE HE1 H 7.034 0.005 3 430 51 51 PHE HE2 H 7.034 0.005 3 431 51 51 PHE C C 175.832 0.3 1 432 51 51 PHE CA C 58.752 0.3 1 433 51 51 PHE CD1 C 130.197 0.3 3 434 51 51 PHE CD2 C 130.197 0.3 3 435 51 51 PHE CE1 C 128.427 0.007 3 436 51 51 PHE CE2 C 128.427 0.007 3 437 51 51 PHE N N 111.941 0.3 1 438 52 52 GLY H H 7.972 0.002 1 439 52 52 GLY HA2 H 3.880 0.03 1 440 52 52 GLY HA3 H 3.909 0.03 1 441 52 52 GLY C C 174.613 0.3 1 442 52 52 GLY CA C 47.169 0.3 1 443 52 52 GLY N N 110.865 0.006 1 444 53 53 VAL H H 7.432 0.001 1 445 53 53 VAL HB H 2.038 0.03 1 446 53 53 VAL C C 173.936 0.3 1 447 53 53 VAL N N 111.165 0.014 1 448 54 54 GLU H H 8.265 0.003 1 449 54 54 GLU CA C 55.252 0.011 1 450 54 54 GLU CB C 31.193 0.3 1 451 54 54 GLU N N 121.069 0.013 1 452 55 55 ILE HA H 4.103 0.03 1 453 55 55 ILE HB H 1.427 0.03 1 454 55 55 ILE HG2 H 0.840 0.03 1 455 55 55 ILE HD1 H 0.476 0.03 1 456 55 55 ILE C C 174.873 0.3 1 457 56 56 ALA H H 8.755 0.001 1 458 56 56 ALA HA H 4.194 0.03 1 459 56 56 ALA HB H 1.433 0.03 1 460 56 56 ALA C C 178.365 0.3 1 461 56 56 ALA CA C 52.379 0.3 1 462 56 56 ALA N N 111.856 0.001 1 463 57 57 ASP H H 8.658 0.001 1 464 57 57 ASP HA H 4.241 0.03 1 465 57 57 ASP HB2 H 2.562 0.03 1 466 57 57 ASP HB3 H 2.455 0.03 1 467 57 57 ASP N N 122.074 0.006 1 468 58 58 ASP H H 7.161 0.001 1 469 58 58 ASP HA H 4.196 0.03 1 470 58 58 ASP HB2 H 2.528 0.03 1 471 58 58 ASP HB3 H 2.628 0.03 1 472 58 58 ASP C C 177.696 0.3 1 473 58 58 ASP N N 118.507 0.022 1 474 59 59 ASP H H 8.599 0.001 1 475 59 59 ASP HA H 4.393 0.03 1 476 59 59 ASP HB2 H 2.179 0.03 1 477 59 59 ASP HB3 H 2.493 0.03 1 478 59 59 ASP C C 177.892 0.3 1 479 59 59 ASP CA C 56.227 0.3 1 480 59 59 ASP N N 116.425 0.001 1 481 60 60 ALA H H 8.315 0.003 1 482 60 60 ALA HA H 3.590 0.03 1 483 60 60 ALA HB H 1.295 0.03 1 484 60 60 ALA C C 179.257 0.3 1 485 60 60 ALA CA C 55.000 0.3 1 486 60 60 ALA N N 122.660 0.001 1 487 61 61 GLU H H 7.537 0.001 1 488 61 61 GLU HA H 3.893 0.03 1 489 61 61 GLU HB2 H 1.962 0.03 1 490 61 61 GLU HB3 H 1.962 0.03 1 491 61 61 GLU HG2 H 2.226 0.03 1 492 61 61 GLU HG3 H 2.269 0.03 1 493 61 61 GLU C C 176.823 0.3 1 494 61 61 GLU CA C 57.825 0.3 1 495 61 61 GLU N N 113.551 0.009 1 496 62 62 ARG H H 7.167 0.002 1 497 62 62 ARG HA H 4.307 0.03 1 498 62 62 ARG HB2 H 1.823 0.03 1 499 62 62 ARG HB3 H 1.951 0.03 1 500 62 62 ARG HG2 H 1.618 0.03 1 501 62 62 ARG HG3 H 1.684 0.03 1 502 62 62 ARG HD2 H 3.187 0.03 1 503 62 62 ARG HD3 H 3.187 0.03 1 504 62 62 ARG C C 176.224 0.3 1 505 62 62 ARG CA C 55.718 0.3 1 506 62 62 ARG N N 115.456 0.001 1 507 63 63 ILE H H 7.182 0.003 1 508 63 63 ILE HA H 3.726 0.03 1 509 63 63 ILE HB H 1.818 0.03 1 510 63 63 ILE HD1 H 0.416 0.03 1 511 63 63 ILE C C 174.600 0.3 1 512 63 63 ILE CA C 62.822 0.3 1 513 63 63 ILE N N 121.065 0.005 1 514 64 64 GLU H H 8.830 0.001 1 515 64 64 GLU HA H 4.519 0.03 1 516 64 64 GLU HB3 H 2.154 0.03 1 517 64 64 GLU HG2 H 2.231 0.03 1 518 64 64 GLU HG3 H 2.231 0.03 1 519 64 64 GLU C C 176.676 0.3 1 520 64 64 GLU CA C 56.889 0.3 1 521 64 64 GLU N N 124.553 0.002 1 522 65 65 THR H H 7.521 0.002 1 523 65 65 THR HA H 4.833 0.03 1 524 65 65 THR HB H 4.188 0.03 1 525 65 65 THR HG2 H 0.902 0.03 1 526 65 65 THR C C 174.943 0.3 1 527 65 65 THR CA C 57.939 0.3 1 528 65 65 THR CB C 73.674 0.3 1 529 65 65 THR N N 127.033 0.029 1 530 66 66 VAL H H 7.584 0.002 1 531 66 66 VAL HA H 3.395 0.03 1 532 66 66 VAL HB H 2.468 0.03 1 533 66 66 VAL HG1 H 0.828 0.03 1 534 66 66 VAL HG2 H 1.012 0.03 1 535 66 66 VAL C C 177.437 0.3 1 536 66 66 VAL CA C 67.581 0.3 1 537 66 66 VAL N N 120.796 0.001 1 538 67 67 ARG H H 8.817 0.003 1 539 67 67 ARG HA H 3.704 0.03 1 540 67 67 ARG HB2 H 1.856 0.03 1 541 67 67 ARG HB3 H 1.856 0.03 1 542 67 67 ARG HG2 H 1.471 0.03 1 543 67 67 ARG HG3 H 1.533 0.03 1 544 67 67 ARG HD2 H 2.937 0.03 1 545 67 67 ARG HD3 H 3.257 0.03 1 546 67 67 ARG C C 177.430 0.3 1 547 67 67 ARG CA C 59.385 0.3 1 548 67 67 ARG N N 119.376 0.002 1 549 68 68 GLN H H 7.613 0.002 1 550 68 68 GLN HA H 4.075 0.03 1 551 68 68 GLN HB3 H 2.000 0.03 1 552 68 68 GLN HG2 H 2.315 0.03 1 553 68 68 GLN HG3 H 2.507 0.03 1 554 68 68 GLN C C 179.220 0.3 1 555 68 68 GLN CA C 58.406 0.3 1 556 68 68 GLN N N 115.902 0.002 1 557 69 69 ALA H H 7.939 0.002 1 558 69 69 ALA HA H 3.964 0.03 1 559 69 69 ALA HB H 1.476 0.03 1 560 69 69 ALA C C 178.034 0.3 1 561 69 69 ALA CA C 55.654 0.3 1 562 69 69 ALA N N 122.109 0.3 1 563 70 70 ILE H H 8.016 0.001 1 564 70 70 ILE HA H 3.301 0.03 1 565 70 70 ILE HB H 1.838 0.03 1 566 70 70 ILE C C 177.123 0.3 1 567 70 70 ILE CA C 66.051 0.3 1 568 70 70 ILE N N 117.222 0.006 1 569 71 71 ASP H H 8.677 0.003 1 570 71 71 ASP HA H 4.216 0.03 1 571 71 71 ASP HB2 H 2.498 0.03 1 572 71 71 ASP HB3 H 2.551 0.03 1 573 71 71 ASP C C 179.239 0.3 1 574 71 71 ASP CA C 57.449 0.3 1 575 71 71 ASP N N 119.242 0.001 1 576 72 72 TYR H H 7.855 0.001 1 577 72 72 TYR HA H 4.000 0.002 1 578 72 72 TYR HB2 H 2.972 0.006 1 579 72 72 TYR HB3 H 2.991 0.011 1 580 72 72 TYR HD1 H 6.874 0.003 3 581 72 72 TYR HD2 H 6.874 0.003 3 582 72 72 TYR HE1 H 6.544 0.001 3 583 72 72 TYR HE2 H 6.544 0.001 3 584 72 72 TYR C C 178.351 0.3 1 585 72 72 TYR CA C 61.673 0.029 1 586 72 72 TYR CB C 38.353 0.3 1 587 72 72 TYR CD1 C 130.516 0.030 3 588 72 72 TYR CD2 C 130.516 0.030 3 589 72 72 TYR CE1 C 116.071 0.035 3 590 72 72 TYR CE2 C 116.071 0.035 3 591 72 72 TYR N N 118.727 0.002 1 592 73 73 LEU H H 7.869 0.002 1 593 73 73 LEU HA H 3.707 0.03 1 594 73 73 LEU HB2 H 1.743 0.03 1 595 73 73 LEU HB3 H 1.743 0.03 1 596 73 73 LEU HD1 H 0.805 0.03 1 597 73 73 LEU HD2 H 0.468 0.007 1 598 73 73 LEU C C 178.073 0.3 1 599 73 73 LEU CA C 57.621 0.080 1 600 73 73 LEU CB C 41.839 0.3 1 601 73 73 LEU N N 120.255 0.009 1 602 74 74 GLU H H 8.552 0.004 1 603 74 74 GLU HA H 3.814 0.03 1 604 74 74 GLU HB2 H 1.984 0.004 1 605 74 74 GLU HB3 H 1.984 0.004 1 606 74 74 GLU HG2 H 2.455 0.03 1 607 74 74 GLU HG3 H 2.321 0.03 1 608 74 74 GLU C C 178.168 0.3 1 609 74 74 GLU CA C 58.904 0.038 1 610 74 74 GLU CB C 28.768 0.3 1 611 74 74 GLU CG C 35.069 0.004 1 612 74 74 GLU N N 117.290 0.014 1 613 75 75 GLU H H 7.124 0.003 1 614 75 75 GLU HA H 4.132 0.011 1 615 75 75 GLU HB3 H 1.966 0.001 1 616 75 75 GLU HG2 H 2.245 0.03 1 617 75 75 GLU C C 176.642 0.3 1 618 75 75 GLU CA C 56.764 0.064 1 619 75 75 GLU CB C 30.053 0.025 1 620 75 75 GLU CG C 36.065 0.016 1 621 75 75 GLU N N 115.589 0.007 1 622 76 76 ALA H H 7.488 0.002 1 623 76 76 ALA HA H 4.130 0.007 1 624 76 76 ALA HB H 1.163 0.007 1 625 76 76 ALA C C 177.811 0.3 1 626 76 76 ALA CA C 53.105 0.049 1 627 76 76 ALA CB C 20.256 0.087 1 628 76 76 ALA N N 121.563 0.001 1 629 77 77 VAL H H 7.885 0.003 1 630 77 77 VAL CA C 60.724 0.029 1 631 77 77 VAL CB C 32.080 0.3 1 632 77 77 VAL N N 119.233 0.015 1 stop_ save_