data_18819 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N assignments of the Apo-acyl carrier protein-3 of Pseudomonas aeruginosa. ; _BMRB_accession_number 18819 _BMRB_flat_file_name bmr18819.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" 449 "13C chemical shifts" 349 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-17 update BMRB 'update chemical shift table' 2013-07-19 update author 'update chemical shift table' 2012-12-04 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18820 ApoAcpP-1 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-3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ApoAcpP-3 $ApoAcpP-3 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-3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ApoAcpP-3 _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 82 _Mol_residue_sequence ; GSHMPNDMEDHLLTVLSVAS GVPKEEISRDSRMEDLAFDS LVVSELSLKLRKEFGVTGVD DELDLLETVDELFQLVEKHR AA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 PRO 6 ASN 7 ASP 8 MET 9 GLU 10 ASP 11 HIS 12 LEU 13 LEU 14 THR 15 VAL 16 LEU 17 SER 18 VAL 19 ALA 20 SER 21 GLY 22 VAL 23 PRO 24 LYS 25 GLU 26 GLU 27 ILE 28 SER 29 ARG 30 ASP 31 SER 32 ARG 33 MET 34 GLU 35 ASP 36 LEU 37 ALA 38 PHE 39 ASP 40 SER 41 LEU 42 VAL 43 VAL 44 SER 45 GLU 46 LEU 47 SER 48 LEU 49 LYS 50 LEU 51 ARG 52 LYS 53 GLU 54 PHE 55 GLY 56 VAL 57 THR 58 GLY 59 VAL 60 ASP 61 ASP 62 GLU 63 LEU 64 ASP 65 LEU 66 LEU 67 GLU 68 THR 69 VAL 70 ASP 71 GLU 72 LEU 73 PHE 74 GLN 75 LEU 76 VAL 77 GLU 78 LYS 79 HIS 80 ARG 81 ALA 82 ALA 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 BMRB 18468 PaT415 97.56 103 100.00 100.00 1.03e-46 PDB 2LTE "Solution Nmr Structure Of The Specialized Acyl Carrier Protein Pa3334 (Apo) From Pseudomonas Aeruginosa, Northeast Structural G" 97.56 103 100.00 100.00 1.03e-46 DBJ BAK91288 "putative acyl carrier protein [Pseudomonas aeruginosa NCGM2.S1]" 96.34 79 98.73 100.00 8.59e-46 DBJ BAP22043 "putative acyl carrier protein [Pseudomonas aeruginosa]" 96.34 79 98.73 100.00 8.59e-46 DBJ BAP49673 "putative acyl carrier protein [Pseudomonas aeruginosa]" 96.34 79 98.73 100.00 8.59e-46 DBJ BAQ38558 "putative acyl carrier protein [Pseudomonas aeruginosa]" 96.34 79 100.00 100.00 6.47e-46 DBJ BAR66624 "acyl carrier protein [Pseudomonas aeruginosa]" 96.34 79 100.00 100.00 6.47e-46 EMBL CAW26458 "probable acyl carrier protein [Pseudomonas aeruginosa LESB58]" 96.34 79 100.00 100.00 6.47e-46 EMBL CCQ85541 "Acyl carrier protein [Pseudomonas aeruginosa 18A]" 96.34 79 100.00 100.00 6.47e-46 EMBL CDH69992 "hypothetical protein P38_1696 [Pseudomonas aeruginosa MH38]" 96.34 79 100.00 100.00 6.47e-46 EMBL CDH76078 "hypothetical protein PAMH27_1662 [Pseudomonas aeruginosa MH27]" 96.34 79 98.73 100.00 8.59e-46 EMBL CDI91738 "putative acyl carrier protein [Pseudomonas aeruginosa PA38182]" 96.34 79 100.00 100.00 6.47e-46 GB AAG06722 "probable acyl carrier protein [Pseudomonas aeruginosa PAO1]" 96.34 79 100.00 100.00 6.47e-46 GB ABJ12585 "putative acyl carrier protein [Pseudomonas aeruginosa UCBPP-PA14]" 96.34 79 100.00 100.00 6.47e-46 GB AEO74118 "putative acyl carrier protein [Pseudomonas aeruginosa M18]" 96.34 79 100.00 100.00 6.47e-46 GB AFM63813 "putative acyl carrier protein [Pseudomonas aeruginosa DK2]" 96.34 79 100.00 100.00 6.47e-46 GB AGI80541 "acyl carrier protein [Pseudomonas aeruginosa B136-33]" 96.34 79 100.00 100.00 6.47e-46 REF NP_252024 "acyl carrier protein [Pseudomonas aeruginosa PAO1]" 96.34 79 100.00 100.00 6.47e-46 REF WP_003091713 "MULTISPECIES: acyl carrier protein [Pseudomonas]" 96.34 79 98.73 100.00 8.59e-46 REF WP_003106204 "MULTISPECIES: acyl carrier protein [Pseudomonas]" 96.34 79 100.00 100.00 6.47e-46 REF WP_034068812 "acyl carrier protein [Pseudomonas aeruginosa]" 96.34 79 98.73 100.00 2.01e-45 REF WP_039700511 "acyl carrier protein [Pseudomonas aeruginosa]" 96.34 79 98.73 98.73 1.44e-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-3 '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-3 'recombinant technology' . Escherichia coli . pET14b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-ApoAcpP-3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ApoAcpP-3 1.0 mM '[U-99% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_13C15N-ApoAcpP-3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ApoAcpP-3 1.0 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0.4 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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-3 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C15N-ApoAcpP-3 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C15N-ApoAcpP-3 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C15N-ApoAcpP-3 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $13C15N-ApoAcpP-3 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $13C15N-ApoAcpP-3 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C15N-ApoAcpP-3 save_ save_2D_1H-13C_HSQC_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $13C15N-ApoAcpP-3 save_ save_2D_1H-13C_HSQC_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $13C15N-ApoAcpP-3 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N-ApoAcpP-3 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $13C15N-ApoAcpP-3 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $13C15N-ApoAcpP-3 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' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $15N-ApoAcpP-3 $13C15N-ApoAcpP-3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ApoAcpP-3 _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 4.364 0.001 1 2 3 3 HIS HB3 H 2.431 0.03 1 3 3 3 HIS C C 175.828 0.3 1 4 3 3 HIS CA C 55.525 0.043 1 5 3 3 HIS CB C 31.595 0.066 1 6 4 4 MET H H 8.607 0.003 1 7 4 4 MET CA C 53.645 0.3 1 8 4 4 MET CB C 32.844 0.3 1 9 4 4 MET N N 123.318 0.108 1 10 5 5 PRO HA H 4.377 0.002 1 11 5 5 PRO HB2 H 2.243 0.03 1 12 5 5 PRO HB3 H 2.246 0.03 1 13 5 5 PRO HG2 H 1.914 0.03 1 14 5 5 PRO HG3 H 1.979 0.03 1 15 5 5 PRO HD2 H 3.647 0.001 1 16 5 5 PRO HD3 H 3.797 0.005 1 17 5 5 PRO C C 177.149 0.3 1 18 5 5 PRO CA C 63.401 0.070 1 19 5 5 PRO CB C 32.225 0.019 1 20 5 5 PRO CG C 27.552 0.3 1 21 5 5 PRO CD C 50.714 0.048 1 22 6 6 ASN H H 8.669 0.002 1 23 6 6 ASN HA H 4.492 0.003 1 24 6 6 ASN HB2 H 2.798 0.03 1 25 6 6 ASN HB3 H 2.800 0.002 1 26 6 6 ASN HD21 H 6.854 0.003 1 27 6 6 ASN HD22 H 7.549 0.003 1 28 6 6 ASN C C 175.707 0.3 1 29 6 6 ASN CA C 54.346 0.016 1 30 6 6 ASN CB C 38.326 0.040 1 31 6 6 ASN N N 119.415 0.054 1 32 6 6 ASN ND2 N 112.566 0.067 1 33 7 7 ASP H H 8.338 0.001 1 34 7 7 ASP HA H 4.419 0.002 1 35 7 7 ASP HB2 H 2.645 0.002 1 36 7 7 ASP HB3 H 2.647 0.03 1 37 7 7 ASP C C 177.517 0.3 1 38 7 7 ASP CA C 56.149 0.061 1 39 7 7 ASP CB C 40.490 0.029 1 40 7 7 ASP N N 119.343 0.070 1 41 8 8 MET H H 7.919 0.002 1 42 8 8 MET CA C 59.267 0.3 1 43 8 8 MET CB C 32.796 0.3 1 44 8 8 MET N N 121.568 0.008 1 45 9 9 GLU H H 8.250 0.03 1 46 9 9 GLU HA H 3.617 0.03 1 47 9 9 GLU HB2 H 1.532 0.03 1 48 9 9 GLU HB3 H 1.745 0.03 1 49 9 9 GLU HG2 H 1.947 0.03 1 50 9 9 GLU HG3 H 2.083 0.03 1 51 9 9 GLU C C 177.944 0.3 1 52 9 9 GLU CA C 60.080 0.035 1 53 9 9 GLU CB C 29.307 0.037 1 54 9 9 GLU CG C 36.354 0.3 1 55 10 10 ASP H H 8.273 0.003 1 56 10 10 ASP HA H 4.338 0.03 1 57 10 10 ASP HB2 H 2.565 0.03 1 58 10 10 ASP HB3 H 2.693 0.03 1 59 10 10 ASP C C 178.994 0.3 1 60 10 10 ASP CA C 58.066 0.034 1 61 10 10 ASP CB C 42.146 0.018 1 62 10 10 ASP N N 117.806 0.014 1 63 11 11 HIS H H 8.284 0.007 1 64 11 11 HIS HA H 4.594 0.03 1 65 11 11 HIS HB2 H 3.434 0.03 1 66 11 11 HIS HB3 H 3.434 0.03 1 67 11 11 HIS HD1 H 6.455 0.03 1 68 11 11 HIS HD2 H 6.455 0.03 1 69 11 11 HIS HE1 H 6.906 0.03 1 70 11 11 HIS HE2 H 6.908 0.03 1 71 11 11 HIS C C 177.787 0.3 1 72 11 11 HIS CA C 57.887 0.044 1 73 11 11 HIS CB C 29.623 0.033 1 74 11 11 HIS CD2 C 128.291 0.3 1 75 11 11 HIS N N 119.191 0.141 1 76 12 12 LEU H H 8.703 0.001 1 77 12 12 LEU HA H 3.949 0.001 1 78 12 12 LEU HB2 H 1.457 0.005 1 79 12 12 LEU HB3 H 1.527 0.003 1 80 12 12 LEU HG H 1.294 0.003 1 81 12 12 LEU HD1 H 0.060 0.002 1 82 12 12 LEU HD2 H 0.402 0.004 1 83 12 12 LEU C C 178.372 0.3 1 84 12 12 LEU CA C 58.121 0.027 1 85 12 12 LEU CB C 41.320 0.035 1 86 12 12 LEU CG C 27.038 0.037 1 87 12 12 LEU CD1 C 24.392 0.070 1 88 12 12 LEU CD2 C 24.358 0.037 1 89 12 12 LEU N N 121.251 0.005 1 90 13 13 LEU H H 8.603 0.002 1 91 13 13 LEU HA H 3.955 0.03 1 92 13 13 LEU HB2 H 2.065 0.03 1 93 13 13 LEU HB3 H 2.054 0.011 1 94 13 13 LEU HG H 1.998 0.03 1 95 13 13 LEU HD1 H 0.781 0.010 1 96 13 13 LEU HD2 H 0.957 0.03 1 97 13 13 LEU C C 179.193 0.3 1 98 13 13 LEU CA C 58.661 0.066 1 99 13 13 LEU CB C 41.840 0.089 1 100 13 13 LEU CG C 27.068 0.3 1 101 13 13 LEU CD1 C 23.270 0.036 1 102 13 13 LEU CD2 C 25.117 0.3 1 103 13 13 LEU N N 119.123 0.014 1 104 14 14 THR H H 8.205 0.002 1 105 14 14 THR HA H 4.545 0.008 1 106 14 14 THR HB H 3.766 0.005 1 107 14 14 THR HG2 H 1.215 0.004 1 108 14 14 THR C C 175.864 0.3 1 109 14 14 THR CA C 68.549 0.111 1 110 14 14 THR CB C 67.977 0.3 1 111 14 14 THR CG2 C 21.440 0.087 1 112 14 14 THR N N 117.173 0.007 1 113 15 15 VAL H H 8.058 0.002 1 114 15 15 VAL HA H 3.621 0.002 1 115 15 15 VAL HB H 2.280 0.009 1 116 15 15 VAL HG1 H 0.834 0.03 1 117 15 15 VAL HG2 H 1.053 0.03 1 118 15 15 VAL C C 178.448 0.3 1 119 15 15 VAL CA C 66.511 0.097 1 120 15 15 VAL CB C 31.422 0.048 1 121 15 15 VAL CG1 C 21.105 0.3 1 122 15 15 VAL CG2 C 23.093 0.3 1 123 15 15 VAL N N 120.989 0.004 1 124 16 16 LEU H H 8.399 0.002 1 125 16 16 LEU HA H 3.924 0.001 1 126 16 16 LEU HB2 H 1.503 0.03 1 127 16 16 LEU HB3 H 1.723 0.002 1 128 16 16 LEU HG H 1.498 0.03 1 129 16 16 LEU HD1 H 0.769 0.03 1 130 16 16 LEU HD2 H 0.769 0.03 1 131 16 16 LEU C C 179.494 0.3 1 132 16 16 LEU CA C 57.828 0.058 1 133 16 16 LEU CB C 42.549 0.035 1 134 16 16 LEU CG C 26.968 0.3 1 135 16 16 LEU CD1 C 24.635 0.3 1 136 16 16 LEU CD2 C 24.956 0.3 1 137 16 16 LEU N N 119.233 0.016 1 138 17 17 SER H H 8.466 0.001 1 139 17 17 SER HA H 4.321 0.001 1 140 17 17 SER HB2 H 3.890 0.002 1 141 17 17 SER HB3 H 4.083 0.001 1 142 17 17 SER C C 177.254 0.3 1 143 17 17 SER CA C 60.591 0.055 1 144 17 17 SER CB C 63.745 0.061 1 145 17 17 SER N N 117.879 0.057 1 146 18 18 VAL H H 8.485 0.001 1 147 18 18 VAL HA H 3.613 0.004 1 148 18 18 VAL HB H 2.048 0.002 1 149 18 18 VAL HG1 H 0.888 0.03 1 150 18 18 VAL HG2 H 1.041 0.03 1 151 18 18 VAL C C 178.866 0.3 1 152 18 18 VAL CA C 66.173 0.073 1 153 18 18 VAL CB C 31.723 0.076 1 154 18 18 VAL CG1 C 20.997 0.3 1 155 18 18 VAL CG2 C 22.607 0.3 1 156 18 18 VAL N N 120.839 0.064 1 157 19 19 ALA H H 8.071 0.001 1 158 19 19 ALA HA H 4.114 0.03 1 159 19 19 ALA HB H 1.320 0.001 1 160 19 19 ALA C C 177.957 0.3 1 161 19 19 ALA CA C 54.559 0.076 1 162 19 19 ALA CB C 18.423 0.051 1 163 19 19 ALA N N 119.238 0.008 1 164 20 20 SER H H 7.935 0.001 1 165 20 20 SER HA H 4.329 0.002 1 166 20 20 SER HB2 H 3.745 0.001 1 167 20 20 SER HB3 H 4.222 0.001 1 168 20 20 SER C C 175.687 0.3 1 169 20 20 SER CA C 59.776 0.067 1 170 20 20 SER CB C 66.738 0.069 1 171 20 20 SER N N 108.197 0.006 1 172 21 21 GLY H H 8.149 0.002 1 173 21 21 GLY HA2 H 3.728 0.003 1 174 21 21 GLY HA3 H 4.159 0.001 1 175 21 21 GLY C C 173.787 0.3 1 176 21 21 GLY CA C 45.894 0.018 1 177 21 21 GLY N N 112.553 0.006 1 178 22 22 VAL H H 7.936 0.001 1 179 22 22 VAL HA H 4.239 0.005 1 180 22 22 VAL HB H 1.905 0.03 1 181 22 22 VAL HG1 H 0.878 0.03 1 182 22 22 VAL HG2 H 0.878 0.03 1 183 22 22 VAL CA C 60.054 0.042 1 184 22 22 VAL CB C 33.466 0.019 1 185 22 22 VAL CG1 C 21.712 0.3 1 186 22 22 VAL CG2 C 20.490 0.3 1 187 22 22 VAL N N 125.275 0.010 1 188 23 23 PRO HA H 4.124 0.03 1 189 23 23 PRO HB2 H 2.356 0.03 1 190 23 23 PRO HB3 H 1.985 0.03 1 191 23 23 PRO HG2 H 1.768 0.103 1 192 23 23 PRO HG3 H 1.924 0.064 1 193 23 23 PRO HD2 H 3.714 0.03 1 194 23 23 PRO HD3 H 3.920 0.008 1 195 23 23 PRO C C 177.066 0.3 1 196 23 23 PRO CA C 63.347 0.073 1 197 23 23 PRO CB C 32.619 0.040 1 198 23 23 PRO CG C 27.902 0.022 1 199 23 23 PRO CD C 51.480 0.049 1 200 24 24 LYS H H 8.407 0.001 1 201 24 24 LYS HA H 3.614 0.006 1 202 24 24 LYS HB2 H 1.752 0.03 1 203 24 24 LYS HB3 H 1.752 0.03 1 204 24 24 LYS HG2 H 1.319 0.03 1 205 24 24 LYS HG3 H 1.319 0.03 1 206 24 24 LYS HD2 H 1.592 0.03 1 207 24 24 LYS HD3 H 1.592 0.03 1 208 24 24 LYS HE2 H 2.863 0.03 1 209 24 24 LYS HE3 H 2.863 0.03 1 210 24 24 LYS C C 178.018 0.3 1 211 24 24 LYS CA C 60.682 0.054 1 212 24 24 LYS CB C 32.836 0.065 1 213 24 24 LYS CG C 24.810 0.3 1 214 24 24 LYS CD C 30.160 0.3 1 215 24 24 LYS CE C 41.882 0.025 1 216 24 24 LYS N N 125.206 0.077 1 217 25 25 GLU H H 9.159 0.002 1 218 25 25 GLU HA H 4.080 0.03 1 219 25 25 GLU HB2 H 1.979 0.03 1 220 25 25 GLU HB3 H 1.980 0.001 1 221 25 25 GLU HG2 H 2.251 0.03 1 222 25 25 GLU HG3 H 2.251 0.03 1 223 25 25 GLU C C 177.184 0.3 1 224 25 25 GLU CA C 58.806 0.051 1 225 25 25 GLU CB C 28.427 0.039 1 226 25 25 GLU CG C 36.492 0.030 1 227 25 25 GLU N N 114.515 0.006 1 228 26 26 GLU H H 7.907 0.002 1 229 26 26 GLU HA H 4.236 0.03 1 230 26 26 GLU HB2 H 1.779 0.004 1 231 26 26 GLU HB3 H 2.140 0.044 1 232 26 26 GLU HG2 H 2.196 0.03 1 233 26 26 GLU HG3 H 2.196 0.03 1 234 26 26 GLU C C 175.483 0.3 1 235 26 26 GLU CA C 55.906 0.053 1 236 26 26 GLU CB C 29.632 0.077 1 237 26 26 GLU CG C 36.544 0.3 1 238 26 26 GLU N N 117.408 0.007 1 239 27 27 ILE H H 7.529 0.002 1 240 27 27 ILE HA H 4.019 0.005 1 241 27 27 ILE HB H 1.751 0.002 1 242 27 27 ILE HG12 H 1.802 0.03 1 243 27 27 ILE HG13 H 1.802 0.03 1 244 27 27 ILE HG2 H 0.776 0.002 1 245 27 27 ILE HD1 H 0.652 0.03 1 246 27 27 ILE C C 173.966 0.3 1 247 27 27 ILE CA C 61.764 0.067 1 248 27 27 ILE CB C 38.966 0.039 1 249 27 27 ILE CG1 C 26.907 0.3 1 250 27 27 ILE CG2 C 19.221 0.021 1 251 27 27 ILE CD1 C 13.354 0.050 1 252 27 27 ILE N N 121.416 0.016 1 253 28 28 SER H H 8.725 0.003 1 254 28 28 SER HA H 4.750 0.03 1 255 28 28 SER HB2 H 3.744 0.001 1 256 28 28 SER HB3 H 4.008 0.03 1 257 28 28 SER C C 175.394 0.3 1 258 28 28 SER CA C 56.252 0.016 1 259 28 28 SER CB C 66.676 0.042 1 260 28 28 SER N N 121.209 0.019 1 261 29 29 ARG H H 8.849 0.001 1 262 29 29 ARG HA H 3.602 0.03 1 263 29 29 ARG HB2 H 1.670 0.004 1 264 29 29 ARG HB3 H 1.725 0.03 1 265 29 29 ARG HG2 H 1.269 0.002 1 266 29 29 ARG HG3 H 1.521 0.024 1 267 29 29 ARG HD2 H 2.927 0.03 1 268 29 29 ARG HD3 H 2.940 0.03 1 269 29 29 ARG HE H 7.262 0.03 1 270 29 29 ARG C C 175.506 0.3 1 271 29 29 ARG CA C 59.232 0.086 1 272 29 29 ARG CB C 29.917 0.179 1 273 29 29 ARG CG C 28.704 0.053 1 274 29 29 ARG CD C 42.964 0.014 1 275 29 29 ARG CZ C 159.308 0.3 1 276 29 29 ARG N N 120.233 0.011 1 277 29 29 ARG NE N 83.942 0.001 1 278 30 30 ASP H H 7.754 0.002 1 279 30 30 ASP HA H 4.602 0.004 1 280 30 30 ASP HB2 H 2.392 0.001 1 281 30 30 ASP HB3 H 2.653 0.001 1 282 30 30 ASP C C 176.848 0.3 1 283 30 30 ASP CA C 53.857 0.071 1 284 30 30 ASP CB C 41.177 0.029 1 285 30 30 ASP N N 113.661 0.007 1 286 31 31 SER H H 7.774 0.001 1 287 31 31 SER HA H 4.141 0.005 1 288 31 31 SER HB2 H 3.782 0.002 1 289 31 31 SER HB3 H 3.938 0.002 1 290 31 31 SER C C 172.775 0.3 1 291 31 31 SER CA C 61.405 0.133 1 292 31 31 SER CB C 63.117 0.058 1 293 31 31 SER N N 118.755 0.008 1 294 32 32 ARG H H 8.961 0.002 1 295 32 32 ARG HA H 4.601 0.03 1 296 32 32 ARG HB2 H 2.069 0.03 1 297 32 32 ARG HB3 H 1.702 0.03 1 298 32 32 ARG HG2 H 1.570 0.002 1 299 32 32 ARG HG3 H 1.750 0.043 1 300 32 32 ARG HD2 H 3.160 0.002 1 301 32 32 ARG HD3 H 3.229 0.071 1 302 32 32 ARG HE H 7.570 0.03 1 303 32 32 ARG C C 177.886 0.3 1 304 32 32 ARG CA C 55.346 0.032 1 305 32 32 ARG CB C 30.248 0.086 1 306 32 32 ARG CG C 27.727 0.128 1 307 32 32 ARG CD C 42.738 0.009 1 308 32 32 ARG CZ C 159.468 0.3 1 309 32 32 ARG N N 122.873 0.015 1 310 32 32 ARG NE N 82.941 0.006 1 311 33 33 MET H H 7.964 0.001 1 312 33 33 MET HA H 3.814 0.03 1 313 33 33 MET HB2 H 1.634 0.03 1 314 33 33 MET HB3 H 1.596 0.03 1 315 33 33 MET HG2 H 1.736 0.03 1 316 33 33 MET HG3 H 1.736 0.03 1 317 33 33 MET C C 179.454 0.3 1 318 33 33 MET CA C 57.689 0.071 1 319 33 33 MET CB C 29.926 0.077 1 320 33 33 MET CG C 33.215 0.024 1 321 33 33 MET N N 122.744 0.013 1 322 34 34 GLU H H 9.104 0.001 1 323 34 34 GLU HA H 4.167 0.03 1 324 34 34 GLU HB2 H 1.870 0.002 1 325 34 34 GLU HB3 H 2.054 0.002 1 326 34 34 GLU HG2 H 2.172 0.03 1 327 34 34 GLU HG3 H 2.172 0.03 1 328 34 34 GLU C C 177.635 0.3 1 329 34 34 GLU CA C 58.400 0.047 1 330 34 34 GLU CB C 28.876 0.035 1 331 34 34 GLU CG C 35.457 0.028 1 332 34 34 GLU N N 117.918 0.013 1 333 35 35 ASP H H 7.211 0.002 1 334 35 35 ASP HA H 4.603 0.03 1 335 35 35 ASP HB2 H 2.809 0.03 1 336 35 35 ASP HB3 H 2.809 0.03 1 337 35 35 ASP C C 176.361 0.3 1 338 35 35 ASP CA C 55.825 0.085 1 339 35 35 ASP CB C 40.575 0.020 1 340 35 35 ASP N N 118.624 0.011 1 341 36 36 LEU H H 7.416 0.002 1 342 36 36 LEU HA H 4.319 0.005 1 343 36 36 LEU HB2 H 1.635 0.03 1 344 36 36 LEU HB3 H 1.635 0.03 1 345 36 36 LEU HG H 1.510 0.03 1 346 36 36 LEU HD1 H 0.714 0.03 1 347 36 36 LEU HD2 H 0.714 0.03 1 348 36 36 LEU C C 174.791 0.3 1 349 36 36 LEU CA C 54.731 0.059 1 350 36 36 LEU CB C 42.273 0.028 1 351 36 36 LEU CG C 26.409 0.070 1 352 36 36 LEU CD1 C 23.428 0.3 1 353 36 36 LEU CD2 C 23.428 0.3 1 354 36 36 LEU N N 119.973 0.004 1 355 37 37 ALA H H 7.752 0.002 1 356 37 37 ALA HA H 4.058 0.002 1 357 37 37 ALA HB H 1.224 0.001 1 358 37 37 ALA C C 176.425 0.3 1 359 37 37 ALA CA C 51.983 0.133 1 360 37 37 ALA CB C 16.772 0.029 1 361 37 37 ALA N N 118.597 0.049 1 362 38 38 PHE H H 7.368 0.001 1 363 38 38 PHE HA H 4.164 0.03 1 364 38 38 PHE HB2 H 2.922 0.002 1 365 38 38 PHE HB3 H 2.923 0.03 1 366 38 38 PHE HD1 H 7.107 0.03 3 367 38 38 PHE HD2 H 7.107 0.03 3 368 38 38 PHE HE1 H 7.761 0.03 3 369 38 38 PHE HE2 H 7.761 0.03 3 370 38 38 PHE HZ H 7.382 0.03 1 371 38 38 PHE C C 175.091 0.3 1 372 38 38 PHE CA C 59.099 0.036 1 373 38 38 PHE CB C 39.524 0.019 1 374 38 38 PHE CD1 C 131.797 0.3 3 375 38 38 PHE CD2 C 131.797 0.3 3 376 38 38 PHE CE1 C 128.042 0.3 3 377 38 38 PHE CE2 C 128.042 0.3 3 378 38 38 PHE CZ C 126.246 0.3 1 379 38 38 PHE N N 118.078 0.004 1 380 39 39 ASP H H 7.294 0.002 1 381 39 39 ASP HA H 4.556 0.03 1 382 39 39 ASP HB2 H 2.703 0.011 1 383 39 39 ASP HB3 H 2.936 0.03 1 384 39 39 ASP C C 176.378 0.3 1 385 39 39 ASP CA C 52.932 0.048 1 386 39 39 ASP CB C 41.980 0.074 1 387 39 39 ASP N N 120.978 0.009 1 388 40 40 SER H H 8.334 0.001 1 389 40 40 SER HA H 4.048 0.003 1 390 40 40 SER HB2 H 3.831 0.002 1 391 40 40 SER HB3 H 3.833 0.03 1 392 40 40 SER C C 176.235 0.3 1 393 40 40 SER CA C 61.410 0.134 1 394 40 40 SER CB C 62.958 0.045 1 395 40 40 SER N N 113.342 0.006 1 396 41 41 LEU H H 7.945 0.001 1 397 41 41 LEU HA H 4.151 0.002 1 398 41 41 LEU HB2 H 1.605 0.03 1 399 41 41 LEU HB3 H 1.794 0.003 1 400 41 41 LEU HG H 1.586 0.03 1 401 41 41 LEU HD1 H 0.831 0.03 1 402 41 41 LEU HD2 H 0.831 0.03 1 403 41 41 LEU C C 179.441 0.3 1 404 41 41 LEU CA C 57.646 0.083 1 405 41 41 LEU CB C 40.985 0.024 1 406 41 41 LEU CG C 27.205 0.3 1 407 41 41 LEU CD1 C 23.835 0.3 1 408 41 41 LEU CD2 C 24.271 0.3 1 409 41 41 LEU N N 124.332 0.006 1 410 42 42 VAL H H 7.848 0.001 1 411 42 42 VAL HA H 3.555 0.003 1 412 42 42 VAL HB H 1.800 0.001 1 413 42 42 VAL HG1 H 0.542 0.03 1 414 42 42 VAL HG2 H 0.992 0.03 1 415 42 42 VAL C C 178.084 0.3 1 416 42 42 VAL CA C 66.099 0.047 1 417 42 42 VAL CB C 31.910 0.104 1 418 42 42 VAL CG1 C 20.943 0.3 1 419 42 42 VAL CG2 C 22.031 0.3 1 420 42 42 VAL N N 121.504 0.008 1 421 43 43 VAL H H 7.883 0.003 1 422 43 43 VAL HA H 3.198 0.002 1 423 43 43 VAL HB H 1.889 0.009 1 424 43 43 VAL HG1 H 0.699 0.03 1 425 43 43 VAL HG2 H 0.783 0.03 1 426 43 43 VAL C C 177.438 0.3 1 427 43 43 VAL CA C 67.565 0.063 1 428 43 43 VAL CB C 31.236 0.108 1 429 43 43 VAL CG1 C 21.424 0.3 1 430 43 43 VAL CG2 C 23.423 0.3 1 431 43 43 VAL N N 119.231 0.015 1 432 44 44 SER H H 7.801 0.002 1 433 44 44 SER HA H 4.132 0.004 1 434 44 44 SER HB2 H 3.906 0.001 1 435 44 44 SER HB3 H 3.907 0.03 1 436 44 44 SER C C 177.176 0.3 1 437 44 44 SER CA C 61.611 0.052 1 438 44 44 SER CB C 62.638 0.040 1 439 44 44 SER N N 114.776 0.009 1 440 45 45 GLU H H 7.776 0.002 1 441 45 45 GLU HA H 4.126 0.03 1 442 45 45 GLU HB2 H 1.956 0.03 1 443 45 45 GLU HB3 H 2.098 0.03 1 444 45 45 GLU HG2 H 2.225 0.001 1 445 45 45 GLU HG3 H 2.226 0.03 1 446 45 45 GLU C C 178.837 0.3 1 447 45 45 GLU CA C 59.022 0.010 1 448 45 45 GLU CB C 29.268 0.036 1 449 45 45 GLU CG C 35.692 0.009 1 450 45 45 GLU N N 122.932 0.005 1 451 46 46 LEU H H 8.597 0.001 1 452 46 46 LEU HA H 3.784 0.03 1 453 46 46 LEU HB2 H 1.584 0.118 1 454 46 46 LEU HB3 H 1.704 0.002 1 455 46 46 LEU HG H 1.473 0.03 1 456 46 46 LEU HD1 H 0.693 0.03 1 457 46 46 LEU HD2 H 0.693 0.03 1 458 46 46 LEU C C 177.943 0.3 1 459 46 46 LEU CA C 58.009 0.022 1 460 46 46 LEU CB C 41.931 0.022 1 461 46 46 LEU CG C 26.652 0.3 1 462 46 46 LEU CD1 C 23.918 0.3 1 463 46 46 LEU CD2 C 25.000 0.3 1 464 46 46 LEU N N 120.410 0.012 1 465 47 47 SER H H 8.615 0.001 1 466 47 47 SER HA H 4.137 0.03 1 467 47 47 SER HB2 H 3.915 0.03 1 468 47 47 SER HB3 H 3.780 0.03 1 469 47 47 SER C C 178.316 0.3 1 470 47 47 SER CA C 61.590 0.246 1 471 47 47 SER CB C 62.588 0.077 1 472 47 47 SER N N 112.995 0.009 1 473 48 48 LEU H H 7.614 0.002 1 474 48 48 LEU HA H 4.092 0.03 1 475 48 48 LEU HB2 H 1.784 0.03 1 476 48 48 LEU HB3 H 1.784 0.03 1 477 48 48 LEU HG H 1.637 0.03 1 478 48 48 LEU HD1 H 0.879 0.03 1 479 48 48 LEU HD2 H 0.879 0.03 1 480 48 48 LEU CA C 58.382 0.016 1 481 48 48 LEU CB C 41.865 0.007 1 482 48 48 LEU CG C 27.007 0.3 1 483 48 48 LEU CD1 C 24.413 0.3 1 484 48 48 LEU CD2 C 24.057 0.3 1 485 48 48 LEU N N 120.829 0.007 1 486 49 49 LYS H H 8.251 0.001 1 487 49 49 LYS HA H 4.036 0.03 1 488 49 49 LYS HB2 H 1.955 0.03 1 489 49 49 LYS HB3 H 1.955 0.03 1 490 49 49 LYS HG2 H 1.557 0.016 1 491 49 49 LYS HG3 H 1.601 0.028 1 492 49 49 LYS HD2 H 1.659 0.03 1 493 49 49 LYS HD3 H 1.659 0.03 1 494 49 49 LYS HE2 H 2.918 0.03 1 495 49 49 LYS HE3 H 2.918 0.03 1 496 49 49 LYS C C 179.730 0.3 1 497 49 49 LYS CA C 59.026 0.011 1 498 49 49 LYS CB C 32.867 0.3 1 499 49 49 LYS CG C 25.099 0.015 1 500 49 49 LYS CD C 28.588 0.3 1 501 49 49 LYS CE C 42.294 0.3 1 502 49 49 LYS N N 118.985 0.013 1 503 50 50 LEU H H 9.007 0.003 1 504 50 50 LEU HA H 4.135 0.03 1 505 50 50 LEU HB2 H 1.228 0.002 1 506 50 50 LEU HB3 H 1.994 0.03 1 507 50 50 LEU HG H 1.747 0.003 1 508 50 50 LEU HD1 H 0.406 0.03 1 509 50 50 LEU HD2 H 0.535 0.03 1 510 50 50 LEU C C 179.989 0.3 1 511 50 50 LEU CA C 58.418 0.047 1 512 50 50 LEU CB C 40.617 0.027 1 513 50 50 LEU CG C 27.078 0.038 1 514 50 50 LEU CD1 C 23.318 0.3 1 515 50 50 LEU CD2 C 25.550 0.3 1 516 50 50 LEU N N 119.549 0.008 1 517 51 51 ARG H H 7.748 0.001 1 518 51 51 ARG HA H 4.004 0.03 1 519 51 51 ARG HB2 H 1.993 0.03 1 520 51 51 ARG HB3 H 1.993 0.03 1 521 51 51 ARG HG2 H 1.448 0.03 1 522 51 51 ARG HG3 H 1.448 0.03 1 523 51 51 ARG HD2 H 3.162 0.03 1 524 51 51 ARG HD3 H 3.202 0.017 1 525 51 51 ARG HE H 7.525 0.03 1 526 51 51 ARG C C 178.769 0.3 1 527 51 51 ARG CA C 60.008 0.034 1 528 51 51 ARG CB C 30.338 0.052 1 529 51 51 ARG CG C 27.120 0.3 1 530 51 51 ARG CD C 43.745 0.074 1 531 51 51 ARG CZ C 159.691 0.3 1 532 51 51 ARG N N 121.203 0.014 1 533 51 51 ARG NE N 84.587 0.011 1 534 52 52 LYS H H 8.374 0.002 1 535 52 52 LYS HA H 3.998 0.03 1 536 52 52 LYS HB2 H 1.860 0.03 1 537 52 52 LYS HB3 H 1.860 0.03 1 538 52 52 LYS HG2 H 1.391 0.001 1 539 52 52 LYS HG3 H 1.466 0.073 1 540 52 52 LYS HD2 H 1.545 0.03 1 541 52 52 LYS HD3 H 1.545 0.03 1 542 52 52 LYS HE2 H 2.924 0.03 1 543 52 52 LYS HE3 H 2.924 0.03 1 544 52 52 LYS C C 178.474 0.3 1 545 52 52 LYS CA C 59.424 0.065 1 546 52 52 LYS CB C 33.476 0.049 1 547 52 52 LYS CG C 25.171 0.039 1 548 52 52 LYS CD C 28.745 0.3 1 549 52 52 LYS CE C 41.939 0.3 1 550 52 52 LYS N N 118.360 0.063 1 551 53 53 GLU H H 8.770 0.001 1 552 53 53 GLU HA H 4.234 0.001 1 553 53 53 GLU HB2 H 1.479 0.001 1 554 53 53 GLU HB3 H 1.708 0.013 1 555 53 53 GLU HG2 H 2.094 0.03 1 556 53 53 GLU HG3 H 2.094 0.03 1 557 53 53 GLU C C 177.104 0.3 1 558 53 53 GLU CA C 57.193 0.062 1 559 53 53 GLU CB C 30.141 0.090 1 560 53 53 GLU CG C 36.333 0.3 1 561 53 53 GLU N N 113.344 0.012 1 562 54 54 PHE H H 7.155 0.002 1 563 54 54 PHE HA H 4.792 0.03 1 564 54 54 PHE HB2 H 3.119 0.03 1 565 54 54 PHE HB3 H 3.221 0.03 1 566 54 54 PHE HD1 H 7.187 0.03 3 567 54 54 PHE HD2 H 7.187 0.03 3 568 54 54 PHE HE1 H 7.919 0.03 3 569 54 54 PHE HE2 H 7.919 0.03 3 570 54 54 PHE C C 175.565 0.3 1 571 54 54 PHE CA C 57.345 0.066 1 572 54 54 PHE CB C 41.062 0.018 1 573 54 54 PHE CD1 C 131.962 0.3 3 574 54 54 PHE CD2 C 131.962 0.3 3 575 54 54 PHE CE1 C 127.497 0.3 3 576 54 54 PHE CE2 C 127.497 0.3 3 577 54 54 PHE CZ C 126.347 0.3 1 578 54 54 PHE N N 112.264 0.009 1 579 55 55 GLY H H 7.477 0.002 1 580 55 55 GLY HA2 H 3.987 0.003 1 581 55 55 GLY HA3 H 3.990 0.03 1 582 55 55 GLY C C 174.041 0.3 1 583 55 55 GLY CA C 46.794 0.032 1 584 55 55 GLY N N 109.398 0.034 1 585 56 56 VAL H H 7.548 0.002 1 586 56 56 VAL HA H 4.048 0.002 1 587 56 56 VAL HB H 1.579 0.003 1 588 56 56 VAL HG1 H 0.532 0.03 1 589 56 56 VAL HG2 H 0.809 0.03 1 590 56 56 VAL C C 174.395 0.3 1 591 56 56 VAL CA C 62.026 0.061 1 592 56 56 VAL CB C 32.817 0.049 1 593 56 56 VAL CG1 C 21.879 0.3 1 594 56 56 VAL CG2 C 21.546 0.3 1 595 56 56 VAL N N 121.236 0.026 1 596 57 57 THR H H 8.254 0.002 1 597 57 57 THR HA H 4.479 0.03 1 598 57 57 THR HB H 4.030 0.001 1 599 57 57 THR HG2 H 1.019 0.002 1 600 57 57 THR C C 173.105 0.3 1 601 57 57 THR CA C 59.839 0.050 1 602 57 57 THR CB C 71.570 0.054 1 603 57 57 THR CG2 C 20.553 0.057 1 604 57 57 THR N N 118.699 0.101 1 605 58 58 GLY H H 8.337 0.001 1 606 58 58 GLY HA2 H 3.931 0.002 1 607 58 58 GLY HA3 H 3.932 0.03 1 608 58 58 GLY C C 176.264 0.3 1 609 58 58 GLY CA C 46.634 0.023 1 610 58 58 GLY N N 109.738 0.010 1 611 59 59 VAL H H 8.350 0.002 1 612 59 59 VAL HA H 4.652 0.03 1 613 59 59 VAL HB H 2.221 0.03 1 614 59 59 VAL HG1 H 0.113 0.03 1 615 59 59 VAL HG2 H 0.338 0.001 1 616 59 59 VAL C C 176.162 0.3 1 617 59 59 VAL CA C 59.706 0.085 1 618 59 59 VAL CB C 31.858 0.054 1 619 59 59 VAL CG1 C 20.073 0.076 1 620 59 59 VAL CG2 C 18.900 0.010 1 621 59 59 VAL N N 110.952 0.006 1 622 60 60 ASP H H 8.205 0.001 1 623 60 60 ASP HA H 4.024 0.03 1 624 60 60 ASP HB2 H 2.517 0.03 1 625 60 60 ASP HB3 H 2.517 0.03 1 626 60 60 ASP C C 177.727 0.3 1 627 60 60 ASP CA C 58.577 0.036 1 628 60 60 ASP CB C 39.686 0.037 1 629 60 60 ASP N N 122.761 0.006 1 630 61 61 ASP H H 8.384 0.001 1 631 61 61 ASP HA H 4.285 0.03 1 632 61 61 ASP HB2 H 2.471 0.03 1 633 61 61 ASP HB3 H 2.565 0.03 1 634 61 61 ASP C C 177.967 0.3 1 635 61 61 ASP CA C 56.474 0.033 1 636 61 61 ASP CB C 39.552 0.020 1 637 61 61 ASP N N 116.713 0.008 1 638 62 62 GLU H H 7.750 0.001 1 639 62 62 GLU HA H 3.958 0.03 1 640 62 62 GLU HB2 H 1.899 0.03 1 641 62 62 GLU HB3 H 1.899 0.03 1 642 62 62 GLU HG2 H 2.154 0.003 1 643 62 62 GLU HG3 H 2.154 0.003 1 644 62 62 GLU C C 179.823 0.3 1 645 62 62 GLU CA C 58.855 0.099 1 646 62 62 GLU CB C 30.235 0.141 1 647 62 62 GLU CG C 36.843 0.054 1 648 62 62 GLU N N 118.810 0.126 1 649 63 63 LEU H H 8.020 0.001 1 650 63 63 LEU HA H 3.779 0.03 1 651 63 63 LEU HB2 H 1.729 0.03 1 652 63 63 LEU HB3 H 1.867 0.03 1 653 63 63 LEU HG H 1.229 0.03 1 654 63 63 LEU HD1 H 0.548 0.03 1 655 63 63 LEU HD2 H 0.690 0.03 1 656 63 63 LEU C C 178.024 0.3 1 657 63 63 LEU CA C 57.774 0.089 1 658 63 63 LEU CB C 42.221 0.030 1 659 63 63 LEU CG C 25.451 0.3 1 660 63 63 LEU CD1 C 23.466 0.3 1 661 63 63 LEU CD2 C 25.104 0.3 1 662 63 63 LEU N N 119.216 0.007 1 663 64 64 ASP H H 7.372 0.003 1 664 64 64 ASP HA H 4.350 0.002 1 665 64 64 ASP HB2 H 2.555 0.03 1 666 64 64 ASP HB3 H 2.557 0.002 1 667 64 64 ASP C C 176.570 0.3 1 668 64 64 ASP CA C 56.164 0.053 1 669 64 64 ASP CB C 41.123 0.013 1 670 64 64 ASP N N 114.323 0.022 1 671 65 65 LEU H H 6.991 0.002 1 672 65 65 LEU HA H 4.303 0.005 1 673 65 65 LEU HB2 H 1.611 0.001 1 674 65 65 LEU HB3 H 1.611 0.001 1 675 65 65 LEU HD1 H 0.746 0.03 1 676 65 65 LEU HD2 H 0.797 0.03 1 677 65 65 LEU C C 177.612 0.3 1 678 65 65 LEU CA C 54.196 0.055 1 679 65 65 LEU CB C 43.118 0.059 1 680 65 65 LEU CD1 C 22.529 0.3 1 681 65 65 LEU CD2 C 25.127 0.3 1 682 65 65 LEU N N 115.811 0.011 1 683 66 66 LEU H H 6.997 0.001 1 684 66 66 LEU HA H 4.000 0.003 1 685 66 66 LEU HB2 H 1.119 0.001 1 686 66 66 LEU HB3 H 1.692 0.002 1 687 66 66 LEU HG H 2.132 0.002 1 688 66 66 LEU HD1 H 0.687 0.03 1 689 66 66 LEU HD2 H 0.809 0.03 1 690 66 66 LEU C C 176.853 0.3 1 691 66 66 LEU CA C 55.863 0.046 1 692 66 66 LEU CB C 42.842 0.031 1 693 66 66 LEU CG C 25.553 0.3 1 694 66 66 LEU CD1 C 22.936 0.3 1 695 66 66 LEU CD2 C 25.545 0.007 1 696 66 66 LEU N N 119.137 0.010 1 697 67 67 GLU H H 9.271 0.003 1 698 67 67 GLU HA H 4.417 0.001 1 699 67 67 GLU HB2 H 2.136 0.03 1 700 67 67 GLU HB3 H 2.136 0.03 1 701 67 67 GLU HG2 H 2.420 0.006 1 702 67 67 GLU HG3 H 2.419 0.03 1 703 67 67 GLU C C 178.904 0.3 1 704 67 67 GLU CA C 57.730 0.054 1 705 67 67 GLU CB C 32.115 0.098 1 706 67 67 GLU CG C 36.838 0.040 1 707 67 67 GLU N N 119.577 0.009 1 708 68 68 THR H H 7.588 0.002 1 709 68 68 THR HA H 5.171 0.003 1 710 68 68 THR HB H 4.376 0.03 1 711 68 68 THR HG2 H 1.077 0.001 1 712 68 68 THR C C 174.411 0.3 1 713 68 68 THR CA C 59.009 0.043 1 714 68 68 THR CB C 73.457 0.040 1 715 68 68 THR CG2 C 21.882 0.018 1 716 68 68 THR N N 109.286 0.065 1 717 69 69 VAL H H 8.204 0.001 1 718 69 69 VAL HA H 3.308 0.002 1 719 69 69 VAL HB H 2.149 0.003 1 720 69 69 VAL HG1 H 0.339 0.03 1 721 69 69 VAL HG2 H 0.694 0.03 1 722 69 69 VAL C C 177.980 0.3 1 723 69 69 VAL CA C 66.589 0.078 1 724 69 69 VAL CB C 30.595 0.053 1 725 69 69 VAL CG1 C 22.193 0.3 1 726 69 69 VAL CG2 C 25.077 0.3 1 727 69 69 VAL N N 121.503 0.014 1 728 70 70 ASP H H 8.382 0.002 1 729 70 70 ASP HA H 4.219 0.03 1 730 70 70 ASP HB2 H 2.412 0.03 1 731 70 70 ASP HB3 H 2.776 0.03 1 732 70 70 ASP C C 178.310 0.3 1 733 70 70 ASP CA C 58.238 0.065 1 734 70 70 ASP CB C 42.103 0.016 1 735 70 70 ASP N N 120.540 0.010 1 736 71 71 GLU H H 7.517 0.001 1 737 71 71 GLU HA H 3.822 0.03 1 738 71 71 GLU HB2 H 2.022 0.03 1 739 71 71 GLU HB3 H 2.346 0.03 1 740 71 71 GLU HG2 H 2.166 0.03 1 741 71 71 GLU HG3 H 2.433 0.03 1 742 71 71 GLU C C 179.855 0.3 1 743 71 71 GLU CA C 59.482 0.025 1 744 71 71 GLU CB C 30.407 0.107 1 745 71 71 GLU CG C 36.953 0.002 1 746 71 71 GLU N N 115.771 0.010 1 747 72 72 LEU H H 7.541 0.002 1 748 72 72 LEU HA H 4.034 0.03 1 749 72 72 LEU HB2 H 1.294 0.03 1 750 72 72 LEU HB3 H 2.345 0.03 1 751 72 72 LEU HG H 1.431 0.03 1 752 72 72 LEU HD1 H 0.754 0.03 1 753 72 72 LEU HD2 H 0.754 0.03 1 754 72 72 LEU C C 177.746 0.3 1 755 72 72 LEU CA C 57.851 0.056 1 756 72 72 LEU CB C 40.370 0.024 1 757 72 72 LEU CG C 27.398 0.3 1 758 72 72 LEU CD1 C 23.264 0.3 1 759 72 72 LEU CD2 C 27.199 0.3 1 760 72 72 LEU N N 122.325 0.013 1 761 73 73 PHE H H 8.234 0.002 1 762 73 73 PHE HA H 3.893 0.03 1 763 73 73 PHE HB2 H 3.102 0.002 1 764 73 73 PHE HB3 H 3.432 0.03 1 765 73 73 PHE HD1 H 7.149 0.03 3 766 73 73 PHE HD2 H 7.149 0.03 3 767 73 73 PHE HE1 H 7.013 0.03 3 768 73 73 PHE HE2 H 7.013 0.03 3 769 73 73 PHE C C 178.300 0.3 1 770 73 73 PHE CA C 60.426 0.072 1 771 73 73 PHE CB C 37.303 0.047 1 772 73 73 PHE CD1 C 130.833 0.3 3 773 73 73 PHE CD2 C 130.833 0.3 3 774 73 73 PHE CE1 C 130.866 0.3 3 775 73 73 PHE CE2 C 130.866 0.3 3 776 73 73 PHE CZ C 125.849 0.3 1 777 73 73 PHE N N 119.428 0.013 1 778 74 74 GLN H H 8.138 0.001 1 779 74 74 GLN HA H 3.959 0.03 1 780 74 74 GLN HB2 H 1.982 0.018 1 781 74 74 GLN HB3 H 2.073 0.001 1 782 74 74 GLN HG2 H 2.330 0.003 1 783 74 74 GLN HG3 H 2.500 0.03 1 784 74 74 GLN HE21 H 6.776 0.003 1 785 74 74 GLN HE22 H 7.323 0.003 1 786 74 74 GLN C C 178.154 0.3 1 787 74 74 GLN CA C 59.064 0.045 1 788 74 74 GLN CB C 28.744 0.034 1 789 74 74 GLN CG C 34.119 0.057 1 790 74 74 GLN N N 116.886 0.006 1 791 74 74 GLN NE2 N 112.767 0.108 1 792 75 75 LEU H H 7.818 0.003 1 793 75 75 LEU HA H 4.109 0.03 1 794 75 75 LEU HB2 H 1.754 0.03 1 795 75 75 LEU HB3 H 1.970 0.03 1 796 75 75 LEU HG H 1.489 0.03 1 797 75 75 LEU HD1 H 0.653 0.03 1 798 75 75 LEU HD2 H 0.831 0.03 1 799 75 75 LEU C C 178.962 0.3 1 800 75 75 LEU CA C 58.749 0.067 1 801 75 75 LEU CB C 42.230 0.030 1 802 75 75 LEU CG C 27.128 0.3 1 803 75 75 LEU CD1 C 25.531 0.3 1 804 75 75 LEU CD2 C 25.531 0.3 1 805 75 75 LEU N N 121.706 0.142 1 806 76 76 VAL H H 8.047 0.004 1 807 76 76 VAL HA H 3.277 0.03 1 808 76 76 VAL HB H 1.860 0.03 1 809 76 76 VAL HG1 H 0.518 0.03 1 810 76 76 VAL HG2 H 0.677 0.03 1 811 76 76 VAL C C 177.453 0.3 1 812 76 76 VAL CA C 67.369 0.107 1 813 76 76 VAL CB C 31.053 0.039 1 814 76 76 VAL CG1 C 21.445 0.3 1 815 76 76 VAL CG2 C 23.914 0.3 1 816 76 76 VAL N N 118.928 0.016 1 817 77 77 GLU H H 8.169 0.001 1 818 77 77 GLU HA H 3.869 0.03 1 819 77 77 GLU HB2 H 1.984 0.03 1 820 77 77 GLU HB3 H 1.984 0.03 1 821 77 77 GLU HG2 H 2.206 0.006 1 822 77 77 GLU HG3 H 2.206 0.006 1 823 77 77 GLU C C 178.690 0.3 1 824 77 77 GLU CA C 59.659 0.096 1 825 77 77 GLU CB C 29.362 0.023 1 826 77 77 GLU CG C 35.998 0.031 1 827 77 77 GLU N N 119.066 0.139 1 828 78 78 LYS H H 7.789 0.001 1 829 78 78 LYS HA H 4.012 0.03 1 830 78 78 LYS HB2 H 1.700 0.03 1 831 78 78 LYS HB3 H 1.815 0.03 1 832 78 78 LYS HG2 H 1.089 0.002 1 833 78 78 LYS HG3 H 1.318 0.001 1 834 78 78 LYS HD2 H 1.523 0.03 1 835 78 78 LYS HD3 H 1.523 0.03 1 836 78 78 LYS HE2 H 2.805 0.03 1 837 78 78 LYS HE3 H 2.805 0.03 1 838 78 78 LYS C C 177.971 0.3 1 839 78 78 LYS CA C 58.416 0.041 1 840 78 78 LYS CB C 32.760 0.021 1 841 78 78 LYS CG C 24.943 0.011 1 842 78 78 LYS CD C 29.292 0.3 1 843 78 78 LYS CE C 41.931 0.3 1 844 78 78 LYS N N 116.423 0.007 1 845 79 79 HIS H H 7.620 0.002 1 846 79 79 HIS HA H 4.528 0.001 1 847 79 79 HIS HB2 H 2.815 0.03 1 848 79 79 HIS HB3 H 3.465 0.03 1 849 79 79 HIS C C 174.655 0.3 1 850 79 79 HIS CA C 57.005 0.049 1 851 79 79 HIS CB C 30.430 0.041 1 852 79 79 HIS N N 114.794 0.011 1 853 80 80 ARG H H 7.881 0.001 1 854 80 80 ARG HA H 4.229 0.03 1 855 80 80 ARG HB2 H 1.848 0.03 1 856 80 80 ARG HB3 H 1.924 0.03 1 857 80 80 ARG HG2 H 1.633 0.03 1 858 80 80 ARG HG3 H 1.709 0.03 1 859 80 80 ARG HD2 H 3.085 0.004 1 860 80 80 ARG HD3 H 3.144 0.001 1 861 80 80 ARG C C 175.459 0.3 1 862 80 80 ARG CA C 56.846 0.056 1 863 80 80 ARG CB C 30.252 0.054 1 864 80 80 ARG CG C 26.644 0.3 1 865 80 80 ARG CD C 43.845 0.006 1 866 80 80 ARG N N 120.666 0.005 1 867 81 81 ALA H H 8.129 0.001 1 868 81 81 ALA HA H 4.323 0.001 1 869 81 81 ALA HB H 1.378 0.001 1 870 81 81 ALA C C 176.263 0.3 1 871 81 81 ALA CA C 52.353 0.107 1 872 81 81 ALA CB C 19.273 0.099 1 873 81 81 ALA N N 125.417 0.006 1 874 82 82 ALA H H 7.837 0.001 1 875 82 82 ALA HA H 4.053 0.03 1 876 82 82 ALA HB H 1.261 0.03 1 877 82 82 ALA CA C 53.852 0.3 1 878 82 82 ALA CB C 20.112 0.048 1 879 82 82 ALA N N 129.434 0.005 1 stop_ save_