data_15894 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Mechanism of metal delivery to the CuA center in terminal oxidases from bacteria: a redox m nage- -trois ; _BMRB_accession_number 15894 _BMRB_flat_file_name bmr15894.str _Entry_type original _Submission_date 2008-07-28 _Accession_date 2008-07-28 _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 Banci Lucia . . 2 Bertini Ivano . . 3 Ciofi-Baffoni Simone . . 4 Wang Shenlin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 698 "13C chemical shifts" 482 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit entity/assembly name' 2008-11-14 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15895 'assignment of apo form (cis-P14)' 15896 'assignment of copper form (trans-P14)' 15897 'assignment of copper form (cis-P14)' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Mechanism of Cu(A) assembly.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18758441 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Abriata Luciano A. . 2 Banci Lucia . . 3 Bertini Ivano . . 4 Ciofi-Baffoni Simone . . 5 Gkazonis Petros . . 6 Spyroulias Georgios A. . 7 Vila Alejandro J. . 8 Wang Shenlin . . stop_ _Journal_abbreviation 'Nat. Chem. Biol.' _Journal_volume 4 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 599 _Page_last 601 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CuA center' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CuA center' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'CuA center' _Molecular_mass 13222.670 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; GSFTEGWVRFSPGPNAAAYL TLENPGDLPLRLVGARTPVA ERVELHETFMREVEGKKVMG MRPVPFLEVPPKGRVELKPG GYHFMLLGLKRPLKAGEEVE LDLLFAGGKVLKVVLPVEAR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 PHE 4 THR 5 GLU 6 GLY 7 TRP 8 VAL 9 ARG 10 PHE 11 SER 12 PRO 13 GLY 14 PRO 15 ASN 16 ALA 17 ALA 18 ALA 19 TYR 20 LEU 21 THR 22 LEU 23 GLU 24 ASN 25 PRO 26 GLY 27 ASP 28 LEU 29 PRO 30 LEU 31 ARG 32 LEU 33 VAL 34 GLY 35 ALA 36 ARG 37 THR 38 PRO 39 VAL 40 ALA 41 GLU 42 ARG 43 VAL 44 GLU 45 LEU 46 HIS 47 GLU 48 THR 49 PHE 50 MET 51 ARG 52 GLU 53 VAL 54 GLU 55 GLY 56 LYS 57 LYS 58 VAL 59 MET 60 GLY 61 MET 62 ARG 63 PRO 64 VAL 65 PRO 66 PHE 67 LEU 68 GLU 69 VAL 70 PRO 71 PRO 72 LYS 73 GLY 74 ARG 75 VAL 76 GLU 77 LEU 78 LYS 79 PRO 80 GLY 81 GLY 82 TYR 83 HIS 84 PHE 85 MET 86 LEU 87 LEU 88 GLY 89 LEU 90 LYS 91 ARG 92 PRO 93 LEU 94 LYS 95 ALA 96 GLY 97 GLU 98 GLU 99 VAL 100 GLU 101 LEU 102 ASP 103 LEU 104 LEU 105 PHE 106 ALA 107 GLY 108 GLY 109 LYS 110 VAL 111 LEU 112 LYS 113 VAL 114 VAL 115 LEU 116 PRO 117 VAL 118 GLU 119 ALA 120 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-26 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 15895 "apo form PCuA" 100.00 120 100.00 100.00 3.66e-76 BMRB 15896 PCuA 100.00 120 100.00 100.00 3.66e-76 BMRB 15897 PCuA 100.00 120 100.00 100.00 3.66e-76 PDB 2K6W "Solution Structures Of Apo Pcua (Trans Conformation Of The Peptide Bond Involving The Nitrogen Of P14)" 100.00 120 100.00 100.00 3.66e-76 PDB 2K6Y "Solution Structures Of Apo Form Pcua (Cis Conformation Of The Peptide Bond Involving The Nitrogen Of P14)" 100.00 120 100.00 100.00 3.66e-76 PDB 2K6Z "Solution Structures Of Copper Loaded Form Pcua (Trans Conformation Of The Peptide Bond Involving The Nitrogen Of P14)" 100.00 120 100.00 100.00 3.66e-76 PDB 2K70 "Solution Structures Of Copper Loaded Form Pcua (Cis Conformation Of The Peptide Bond Involving The Nitrogen Of P14)" 100.00 120 100.00 100.00 3.66e-76 DBJ BAD71766 "conserved hypothetical protein [Thermus thermophilus HB8]" 96.67 136 100.00 100.00 5.71e-73 GB AAS81922 "transporter [Thermus thermophilus HB27]" 96.67 136 98.28 100.00 7.40e-72 GB AEG34334 "protein of unknown function DUF461 [Thermus thermophilus SG0.5JP17-16]" 96.67 136 98.28 100.00 5.51e-72 GB AFH39883 "hypothetical protein TtJL18_2031 [Thermus thermophilus JL-18]" 96.67 136 99.14 99.14 6.22e-72 REF WP_011173952 "transporter [Thermus thermophilus]" 96.67 136 98.28 100.00 7.40e-72 REF WP_011229034 "transporter [Thermus thermophilus]" 96.67 136 100.00 100.00 5.71e-73 REF WP_014510965 "transporter [Thermus thermophilus]" 96.67 136 98.28 100.00 5.51e-72 REF WP_014630387 "transporter [Thermus thermophilus]" 96.67 136 99.14 99.14 6.22e-72 REF YP_145209 "hypothetical protein TTHA1943 [Thermus thermophilus HB8]" 96.67 136 100.00 100.00 5.71e-73 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity 'Thermus thermophilus' 274 Bacteria . Thermus thermophilus HB8 TTHA1943 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 $entity 'recombinant technology' . Escherichia coli . BL21-Glod stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.8 mM '[U-100% 15N]' D2O 10 % '[U-99.9% 2H]' H2O 90 % 'natural abundance' Pi 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.8 mM '[U-100% 13C; U-100% 15N]' D2O 10 % '[U-99.9% 2H]' H2O 90 % 'natural abundance' Pi 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 400 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_15N_R1_12 _Saveframe_category NMR_applied_experiment _Experiment_name '15N R1' _Sample_label $sample_1 save_ save_15N_R2_13 _Saveframe_category NMR_applied_experiment _Experiment_name '15N R2' _Sample_label $sample_1 save_ save_1H-15N_NOE_14 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOE' _Sample_label $sample_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' 50 . mM pH 7.2 . 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 dioxane C 13 'methyl carbon' ppm 69.46 external direct . . . 1.0 DSS H 1 'methyl protons' ppm 0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'CuA center' _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 SER HA H 4.417 0.01 1 2 2 2 SER HB3 H 3.65 0.01 2 3 2 2 SER CA C 57.344 0.2 1 4 2 2 SER CB C 63.139 0.2 1 5 3 3 PHE H H 8.351 0.01 1 6 3 3 PHE HA H 4.706 0.01 1 7 3 3 PHE HB2 H 3.132 0.01 2 8 3 3 PHE HB3 H 2.984 0.01 2 9 3 3 PHE HD1 H 7.218 0.01 3 10 3 3 PHE HD2 H 7.218 0.01 3 11 3 3 PHE C C 174.6 0.2 1 12 3 3 PHE CB C 38.975 0.2 1 13 3 3 PHE N N 121.492 0.2 1 14 4 4 THR H H 8.149 0.01 1 15 4 4 THR HA H 4.462 0.01 1 16 4 4 THR HB H 4.097 0.01 1 17 4 4 THR HG2 H 1.119 0.01 . 18 4 4 THR C C 173 0.2 1 19 4 4 THR CA C 60.751 0.2 1 20 4 4 THR CB C 69.46 0.2 1 21 4 4 THR CG2 C 20.868 0.2 1 22 4 4 THR N N 115.8 0.2 1 23 5 5 GLU H H 8.252 0.01 1 24 5 5 GLU C C 175 0.2 1 25 5 5 GLU N N 121.531 0.2 1 26 6 6 GLY H H 8.143 0.01 1 27 6 6 GLY HA2 H 4.541 0.01 . 28 6 6 GLY HA3 H 4.495 0.01 2 29 6 6 GLY C C 171.7 0.2 1 30 6 6 GLY CA C 45.712 0.2 1 31 6 6 GLY N N 109.569 0.2 1 32 7 7 TRP H H 9.061 0.01 1 33 7 7 TRP HA H 5.131 0.01 1 34 7 7 TRP HB2 H 3.58 0.01 2 35 7 7 TRP HB3 H 3.186 0.01 2 36 7 7 TRP HD1 H 7.031 0.01 1 37 7 7 TRP HE1 H 10.035 0.01 1 38 7 7 TRP HE3 H 7.32 0.01 1 39 7 7 TRP HH2 H 6.705 0.01 1 40 7 7 TRP HZ2 H 6.848 0.01 1 41 7 7 TRP C C 171.5 0.2 1 42 7 7 TRP CA C 57.248 0.2 1 43 7 7 TRP CB C 30.622 0.2 1 44 7 7 TRP N N 119.2 0.2 1 45 7 7 TRP NE1 N 129.909 0.2 1 46 8 8 VAL H H 8.964 0.01 1 47 8 8 VAL HA H 4.246 0.01 1 48 8 8 VAL HB H 1.728 0.01 1 49 8 8 VAL HG1 H 0.608 0.01 . 50 8 8 VAL HG2 H 0.598 0.01 . 51 8 8 VAL C C 174.8 0.2 1 52 8 8 VAL CA C 59.656 0.2 1 53 8 8 VAL CB C 32.269 0.2 1 54 8 8 VAL CG1 C 20.55 0.2 2 55 8 8 VAL CG2 C 20.551 0.2 2 56 8 8 VAL N N 119.713 0.2 1 57 9 9 ARG H H 8.656 0.01 1 58 9 9 ARG HA H 4.95 0.01 1 59 9 9 ARG HB2 H 1.992 0.01 2 60 9 9 ARG HB3 H 1.992 0.01 2 61 9 9 ARG HD2 H 3.186 0.01 2 62 9 9 ARG HD3 H 3.368 0.01 2 63 9 9 ARG HG2 H 1.987 0.01 2 64 9 9 ARG HG3 H 1.987 0.01 2 65 9 9 ARG C C 175.4 0.2 1 66 9 9 ARG CA C 55.428 0.2 1 67 9 9 ARG CB C 31.295 0.2 1 68 9 9 ARG CD C 43.155 0.2 1 69 9 9 ARG CG C 25.789 0.2 1 70 10 10 PHE H H 8.514 0.01 1 71 10 10 PHE HA H 4.133 0.01 1 72 10 10 PHE HB2 H 2.659 0.01 2 73 10 10 PHE HB3 H 2.714 0.01 2 74 10 10 PHE HD1 H 6.931 0.01 3 75 10 10 PHE HD2 H 6.931 0.01 3 76 10 10 PHE HE1 H 7.355 0.01 3 77 10 10 PHE HE2 H 7.355 0.01 3 78 10 10 PHE HZ H 7.277 0.01 1 79 10 10 PHE C C 172.4 0.2 1 80 10 10 PHE CA C 57.832 0.2 1 81 10 10 PHE CB C 38.26 0.2 1 82 10 10 PHE N N 128.988 0.2 1 83 11 11 SER H H 7.216 0.01 1 84 11 11 SER HA H 4.405 0.01 1 85 11 11 SER HB2 H 3.738 0.01 2 86 11 11 SER HB3 H 3.524 0.01 2 87 11 11 SER CA C 54.295 0.2 1 88 11 11 SER CB C 64.36 0.2 1 89 11 11 SER N N 122.656 0.2 1 90 12 12 PRO HA H 4.411 0.01 1 91 12 12 PRO HB2 H 2.125 0.01 2 92 12 12 PRO HB3 H 1.959 0.01 2 93 12 12 PRO HD2 H 3.567 0.01 2 94 12 12 PRO HD3 H 3.34 0.01 2 95 12 12 PRO HG2 H 1.899 0.01 2 96 12 12 PRO HG3 H 1.899 0.01 2 97 12 12 PRO C C 175.7 0.2 1 98 12 12 PRO CA C 62.354 0.2 1 99 12 12 PRO CB C 31.175 0.2 1 100 12 12 PRO CD C 49.84 0.2 1 101 12 12 PRO CG C 25.49 0.2 1 102 13 13 GLY H H 7.979 0.01 1 103 13 13 GLY HA2 H 4.179 0.01 . 104 13 13 GLY HA3 H 4.004 0.01 2 105 13 13 GLY CA C 44.184 0.2 1 106 13 13 GLY N N 110.085 0.2 1 107 14 14 PRO HA H 4.399 0.01 1 108 14 14 PRO HB2 H 2.095 0.01 2 109 14 14 PRO HB3 H 1.975 0.01 2 110 14 14 PRO HD2 H 3.597 0.01 2 111 14 14 PRO HD3 H 3.374 0.01 2 112 14 14 PRO HG2 H 1.922 0.01 2 113 14 14 PRO HG3 H 1.742 0.01 2 114 14 14 PRO C C 173.8 0.2 1 115 14 14 PRO CA C 63.326 0.2 1 116 14 14 PRO CB C 31.613 0.2 1 117 14 14 PRO CD C 48.25 0.2 1 118 14 14 PRO CG C 26.46 0.2 1 119 15 15 ASN H H 7.497 0.01 1 120 15 15 ASN HA H 5.656 0.01 1 121 15 15 ASN HB2 H 2.446 0.01 2 122 15 15 ASN HB3 H 2.615 0.01 2 123 15 15 ASN HD21 H 6.635 0.01 2 124 15 15 ASN HD22 H 7.415 0.01 2 125 15 15 ASN CA C 49.859 0.2 1 126 15 15 ASN CB C 41.254 0.2 1 127 15 15 ASN N N 115.747 0.2 1 128 15 15 ASN ND2 N 113.637 0.2 1 129 16 16 ALA H H 8.9 0.01 1 130 16 16 ALA HA H 4.747 0.01 1 131 16 16 ALA HB H 1.218 0.01 . 132 16 16 ALA C C 173.3 0.2 1 133 16 16 ALA CA C 50.591 0.2 1 134 16 16 ALA CB C 22.25 0.2 1 135 16 16 ALA N N 122.381 0.2 1 136 17 17 ALA H H 8.379 0.01 1 137 17 17 ALA HA H 5.12 0.01 1 138 17 17 ALA HB H 0.943 0.01 . 139 17 17 ALA C C 174 0.2 1 140 17 17 ALA CA C 49.845 0.2 1 141 17 17 ALA CB C 20.984 0.2 1 142 17 17 ALA N N 124.699 0.2 1 143 18 18 ALA H H 8.254 0.01 1 144 18 18 ALA HA H 4.476 0.01 1 145 18 18 ALA HB H 0.849 0.01 . 146 18 18 ALA C C 172.7 0.2 1 147 18 18 ALA CA C 49.117 0.2 1 148 18 18 ALA CB C 22.014 0.2 1 149 18 18 ALA N N 118.914 0.2 1 150 19 19 TYR H H 8.094 0.01 1 151 19 19 TYR HA H 4.306 0.01 1 152 19 19 TYR HB2 H 2.879 0.01 2 153 19 19 TYR HB3 H 1.109 0.01 2 154 19 19 TYR HE1 H 5.863 0.01 3 155 19 19 TYR HE2 H 5.863 0.01 3 156 19 19 TYR C C 173.1 0.2 1 157 19 19 TYR CA C 54.852 0.2 1 158 19 19 TYR CB C 39.842 0.2 1 159 19 19 TYR N N 119.938 0.2 1 160 20 20 LEU H H 8.03 0.01 1 161 20 20 LEU HA H 5.075 0.01 1 162 20 20 LEU HB2 H 1.612 0.01 2 163 20 20 LEU HB3 H 2.283 0.01 2 164 20 20 LEU HD1 H 1.627 0.01 . 165 20 20 LEU HD2 H 0.8 0.01 . 166 20 20 LEU HG H 0.831 0.01 1 167 20 20 LEU C C 174.2 0.2 1 168 20 20 LEU CA C 55.277 0.2 1 169 20 20 LEU CB C 42.004 0.2 1 170 20 20 LEU CD1 C 24.806 0.2 2 171 20 20 LEU CD2 C 27.048 0.2 2 172 20 20 LEU CG C 27.056 0.2 1 173 20 20 LEU N N 115.118 0.2 1 174 21 21 THR H H 8.502 0.01 1 175 21 21 THR HA H 4.925 0.01 1 176 21 21 THR HB H 4.031 0.01 1 177 21 21 THR HG2 H 1.045 0.01 . 178 21 21 THR C C 171.9 0.2 1 179 21 21 THR CA C 61.302 0.2 1 180 21 21 THR CB C 69.104 0.2 1 181 21 21 THR CG2 C 21.095 0.2 1 182 21 21 THR N N 117.994 0.2 1 183 22 22 LEU H H 8.677 0.01 1 184 22 22 LEU HA H 4.762 0.01 1 185 22 22 LEU HB2 H 1.593 0.01 2 186 22 22 LEU HB3 H 1.285 0.01 2 187 22 22 LEU HD1 H 0.856 0.01 . 188 22 22 LEU HD2 H 0.849 0.01 . 189 22 22 LEU HG H 1.486 0.01 1 190 22 22 LEU C C 173.4 0.2 1 191 22 22 LEU CA C 52.712 0.2 1 192 22 22 LEU CB C 44.004 0.2 1 193 22 22 LEU CD1 C 24.718 0.2 2 194 22 22 LEU CD2 C 24.225 0.2 2 195 22 22 LEU N N 128.357 0.2 1 196 23 23 GLU H H 8.468 0.01 1 197 23 23 GLU HA H 4.698 0.01 1 198 23 23 GLU HB2 H 1.883 0.01 2 199 23 23 GLU HB3 H 1.699 0.01 2 200 23 23 GLU HG2 H 2.08 0.01 2 201 23 23 GLU HG3 H 1.9 0.01 2 202 23 23 GLU C C 173.9 0.2 1 203 23 23 GLU CA C 54.084 0.2 1 204 23 23 GLU CB C 31.431 0.2 1 205 23 23 GLU CG C 35.59 0.2 1 206 23 23 GLU N N 123.736 0.2 1 207 24 24 ASN H H 8.305 0.01 1 208 24 24 ASN HA H 5.003 0.01 1 209 24 24 ASN HB2 H 2.041 0.01 2 210 24 24 ASN HB3 H 3.151 0.01 2 211 24 24 ASN HD21 H 7.499 0.01 2 212 24 24 ASN HD22 H 6.443 0.01 2 213 24 24 ASN CA C 47.582 0.2 1 214 24 24 ASN CB C 39.127 0.2 1 215 24 24 ASN N N 116.167 0.2 1 216 24 24 ASN ND2 N 112.617 0.2 1 217 25 25 PRO HA H 4.481 0.01 1 218 25 25 PRO HB2 H 2.107 0.01 2 219 25 25 PRO HB3 H 1.936 0.01 2 220 25 25 PRO HD2 H 3.423 0.01 2 221 25 25 PRO HD3 H 3.658 0.01 2 222 25 25 PRO HG2 H 1.783 0.01 2 223 25 25 PRO HG3 H 1.744 0.01 2 224 25 25 PRO C C 176.2 0.2 1 225 25 25 PRO CA C 61.989 0.2 1 226 25 25 PRO CB C 31.197 0.2 1 227 25 25 PRO CD C 49.325 0.2 1 228 25 25 PRO CG C 25.22 0.2 1 229 26 26 GLY H H 7.468 0.01 1 230 26 26 GLY HA2 H 4.201 0.01 . 231 26 26 GLY HA3 H 3.783 0.01 2 232 26 26 GLY C C 170.9 0.2 1 233 26 26 GLY CA C 43.633 0.2 1 234 26 26 GLY N N 107.395 0.2 1 235 27 27 ASP H H 7.922 0.01 1 236 27 27 ASP HA H 4.512 0.01 1 237 27 27 ASP HB2 H 2.638 0.01 2 238 27 27 ASP HB3 H 2.38 0.01 2 239 27 27 ASP C C 174.7 0.2 1 240 27 27 ASP CA C 53.956 0.2 1 241 27 27 ASP CB C 40.803 0.2 1 242 27 27 ASP N N 112.947 0.2 1 243 28 28 LEU H H 7.499 0.01 1 244 28 28 LEU HA H 4.76 0.01 1 245 28 28 LEU HB2 H 1.448 0.01 2 246 28 28 LEU HB3 H 1.377 0.01 2 247 28 28 LEU HD1 H 0.791 0.01 . 248 28 28 LEU HD2 H 0.805 0.01 . 249 28 28 LEU HG H 1.488 0.01 1 250 28 28 LEU CA C 50.866 0.2 1 251 28 28 LEU CB C 41.602 0.2 1 252 28 28 LEU CD1 C 24.139 0.2 2 253 28 28 LEU CD2 C 22.033 0.2 2 254 28 28 LEU CG C 25.816 0.2 1 255 28 28 LEU N N 120.065 0.2 1 256 29 29 PRO HA H 4.06 0.01 1 257 29 29 PRO HB2 H 1.573 0.01 2 258 29 29 PRO HB3 H 2.1 0.01 2 259 29 29 PRO HD2 H 3.679 0.01 2 260 29 29 PRO HD3 H 3.51 0.01 2 261 29 29 PRO HG2 H 1.966 0.01 2 262 29 29 PRO HG3 H 1.841 0.01 2 263 29 29 PRO CA C 61.962 0.2 1 264 29 29 PRO CB C 31.344 0.2 1 265 29 29 PRO CD C 49.583 0.2 1 266 29 29 PRO CG C 26.594 0.2 1 267 30 30 LEU H H 8.014 0.01 1 268 30 30 LEU HA H 4.594 0.01 1 269 30 30 LEU HB2 H 1.445 0.01 2 270 30 30 LEU HB3 H 1.25 0.01 2 271 30 30 LEU HD1 H 0.397 0.01 . 272 30 30 LEU HD2 H 0.296 0.01 . 273 30 30 LEU HG H 1.281 0.01 1 274 30 30 LEU C C 174.6 0.2 1 275 30 30 LEU CA C 52.119 0.2 1 276 30 30 LEU CB C 44.719 0.2 1 277 30 30 LEU CD1 C 22.848 0.2 2 278 30 30 LEU CD2 C 22.882 0.2 2 279 30 30 LEU N N 123.184 0.2 1 280 31 31 ARG H H 9.149 0.01 1 281 31 31 ARG HA H 4.888 0.01 1 282 31 31 ARG HB2 H 1.523 0.01 2 283 31 31 ARG HB3 H 1.609 0.01 2 284 31 31 ARG HD2 H 2.466 0.01 2 285 31 31 ARG HD3 H 2.15 0.01 2 286 31 31 ARG HG2 H 1.192 0.01 2 287 31 31 ARG HG3 H 1.119 0.01 2 288 31 31 ARG C C 173.2 0.2 1 289 31 31 ARG CA C 54.766 0.2 1 290 31 31 ARG CB C 30.961 0.2 1 291 31 31 ARG CD C 42.048 0.2 1 292 31 31 ARG CG C 27.262 0.2 1 293 31 31 ARG N N 124.971 0.2 1 294 32 32 LEU H H 8.987 0.01 1 295 32 32 LEU HA H 4.15 0.01 1 296 32 32 LEU HB2 H 1.061 0.01 2 297 32 32 LEU HB3 H 1.917 0.01 2 298 32 32 LEU HD1 H 0.558 0.01 . 299 32 32 LEU HD2 H 0.643 0.01 . 300 32 32 LEU HG H 1.277 0.01 1 301 32 32 LEU C C 175.1 0.2 1 302 32 32 LEU CA C 54.102 0.2 1 303 32 32 LEU CB C 42.512 0.2 1 304 32 32 LEU CD1 C 22.756 0.2 2 305 32 32 LEU CD2 C 25.451 0.2 2 306 32 32 LEU CG C 25.702 0.2 1 307 32 32 LEU N N 131.179 0.2 1 308 33 33 VAL H H 8.757 0.01 1 309 33 33 VAL HA H 4.811 0.01 1 310 33 33 VAL HB H 2.395 0.01 1 311 33 33 VAL HG1 H 0.82 0.01 . 312 33 33 VAL HG2 H 0.449 0.01 . 313 33 33 VAL C C 175.3 0.2 1 314 33 33 VAL CA C 59.902 0.2 1 315 33 33 VAL CB C 31.739 0.2 1 316 33 33 VAL CG1 C 20.426 0.2 2 317 33 33 VAL CG2 C 16.816 0.2 2 318 33 33 VAL N N 117.219 0.2 1 319 34 34 GLY H H 7.573 0.01 1 320 34 34 GLY HA2 H 3.866 0.01 . 321 34 34 GLY HA3 H 4.209 0.01 2 322 34 34 GLY C C 168.9 0.2 1 323 34 34 GLY CA C 44.615 0.2 1 324 34 34 GLY N N 107.093 0.2 1 325 35 35 ALA H H 8.478 0.01 1 326 35 35 ALA HA H 5.092 0.01 1 327 35 35 ALA HB H 0.549 0.01 . 328 35 35 ALA C C 173.9 0.2 1 329 35 35 ALA CA C 50.343 0.2 1 330 35 35 ALA CB C 21.491 0.2 1 331 35 35 ALA N N 119.102 0.2 1 332 36 36 ARG H H 8.34 0.01 1 333 36 36 ARG HA H 4.433 0.01 1 334 36 36 ARG HB2 H 1.668 0.01 2 335 36 36 ARG HB3 H 1.668 0.01 2 336 36 36 ARG HD2 H 3.039 0.01 2 337 36 36 ARG HD3 H 3.039 0.01 2 338 36 36 ARG HG2 H 1.432 0.01 2 339 36 36 ARG HG3 H 1.432 0.01 2 340 36 36 ARG C C 172.4 0.2 1 341 36 36 ARG CA C 54.154 0.2 1 342 36 36 ARG CB C 32.805 0.2 1 343 36 36 ARG CD C 42.567 0.2 1 344 36 36 ARG CG C 26.095 0.2 1 345 36 36 ARG N N 114.162 0.2 1 346 37 37 THR H H 8.896 0.01 1 347 37 37 THR HA H 5.09 0.01 1 348 37 37 THR HB H 4.274 0.01 1 349 37 37 THR HG1 H 5.66 0.01 1 350 37 37 THR HG2 H 0.744 0.01 . 351 37 37 THR CA C 56.762 0.2 1 352 37 37 THR CB C 68.917 0.2 1 353 37 37 THR CG2 C 18.863 0.2 1 354 37 37 THR N N 117.398 0.2 1 355 38 38 PRO HA H 4.404 0.01 1 356 38 38 PRO HB2 H 2.315 0.01 2 357 38 38 PRO HB3 H 1.806 0.01 2 358 38 38 PRO HD2 H 3.733 0.01 2 359 38 38 PRO HD3 H 3.844 0.01 2 360 38 38 PRO HG2 H 1.862 0.01 2 361 38 38 PRO HG3 H 1.862 0.01 2 362 38 38 PRO C C 177.2 0.2 1 363 38 38 PRO CA C 62.865 0.2 1 364 38 38 PRO CB C 31.343 0.2 1 365 38 38 PRO CD C 51.323 0.2 1 366 39 39 VAL H H 7.168 0.01 1 367 39 39 VAL HA H 4.151 0.01 1 368 39 39 VAL HB H 2.277 0.01 1 369 39 39 VAL HG1 H 0.757 0.01 . 370 39 39 VAL HG2 H 0.819 0.01 . 371 39 39 VAL C C 173.1 0.2 1 372 39 39 VAL CA C 60.854 0.2 1 373 39 39 VAL CB C 31.699 0.2 1 374 39 39 VAL CG1 C 19.868 0.2 2 375 39 39 VAL CG2 C 19.406 0.2 2 376 39 39 VAL N N 108.511 0.2 1 377 40 40 ALA H H 7.471 0.01 1 378 40 40 ALA HA H 4.846 0.01 1 379 40 40 ALA HB H 0.984 0.01 . 380 40 40 ALA C C 174.3 0.2 1 381 40 40 ALA CA C 49.246 0.2 1 382 40 40 ALA CB C 21.246 0.2 1 383 40 40 ALA N N 122.022 0.2 1 384 41 41 GLU H H 8.043 0.01 1 385 41 41 GLU HA H 3.915 0.01 1 386 41 41 GLU HB2 H 2.073 0.01 2 387 41 41 GLU HB3 H 2.117 0.01 2 388 41 41 GLU HG2 H 2.391 0.01 2 389 41 41 GLU HG3 H 2.25 0.01 2 390 41 41 GLU C C 176.4 0.2 1 391 41 41 GLU CA C 58.297 0.2 1 392 41 41 GLU CB C 29.466 0.2 1 393 41 41 GLU CG C 35.127 0.2 1 394 41 41 GLU N N 122.665 0.2 1 395 42 42 ARG H H 8.064 0.01 1 396 42 42 ARG HA H 4.586 0.01 1 397 42 42 ARG HB2 H 1.757 0.01 2 398 42 42 ARG HB3 H 1.677 0.01 2 399 42 42 ARG HD2 H 3.105 0.01 2 400 42 42 ARG HD3 H 3.105 0.01 2 401 42 42 ARG HG2 H 1.356 0.01 2 402 42 42 ARG HG3 H 1.481 0.01 2 403 42 42 ARG C C 171.8 0.2 1 404 42 42 ARG CA C 54.199 0.2 1 405 42 42 ARG CB C 34.981 0.2 1 406 42 42 ARG CD C 42.302 0.2 1 407 42 42 ARG CG C 26.608 0.2 1 408 42 42 ARG N N 113.801 0.2 1 409 43 43 VAL H H 8.393 0.01 1 410 43 43 VAL HA H 5.001 0.01 1 411 43 43 VAL HB H 1.673 0.01 1 412 43 43 VAL HG1 H 0.569 0.01 . 413 43 43 VAL HG2 H 0.454 0.01 . 414 43 43 VAL C C 174.9 0.2 1 415 43 43 VAL CA C 56.568 0.2 1 416 43 43 VAL CB C 32.363 0.2 1 417 43 43 VAL CG1 C 21.975 0.2 2 418 43 43 VAL CG2 C 21.915 0.2 2 419 43 43 VAL N N 119.964 0.2 1 420 44 44 GLU H H 8.775 0.01 1 421 44 44 GLU HA H 4.741 0.01 1 422 44 44 GLU HB2 H 1.599 0.01 2 423 44 44 GLU HB3 H 1.917 0.01 2 424 44 44 GLU HG2 H 2.054 0.01 2 425 44 44 GLU HG3 H 2.25 0.01 2 426 44 44 GLU C C 174 0.2 1 427 44 44 GLU CA C 52.795 0.2 1 428 44 44 GLU CB C 34.239 0.2 1 429 44 44 GLU CG C 35.56 0.2 1 430 44 44 GLU N N 124.857 0.2 1 431 45 45 LEU H H 8.949 0.01 1 432 45 45 LEU HA H 4.332 0.01 1 433 45 45 LEU HB2 H 1.063 0.01 2 434 45 45 LEU HB3 H 1.673 0.01 2 435 45 45 LEU HD1 H 0.058 0.01 . 436 45 45 LEU HD2 H 0.228 0.01 . 437 45 45 LEU HG H 1.065 0.01 1 438 45 45 LEU C C 173.8 0.2 1 439 45 45 LEU CA C 53.855 0.2 1 440 45 45 LEU CB C 41.949 0.2 1 441 45 45 LEU CD1 C 21.609 0.2 2 442 45 45 LEU CD2 C 23.961 0.2 2 443 45 45 LEU CG C 25.867 0.2 1 444 45 45 LEU N N 127.07 0.2 1 445 46 46 HIS H H 9.013 0.01 1 446 46 46 HIS HA H 5.145 0.01 1 447 46 46 HIS HB2 H 1.715 0.01 2 448 46 46 HIS HB3 H 2.429 0.01 2 449 46 46 HIS HD2 H 6.334 0.01 1 450 46 46 HIS HE1 H 7.494 0.01 1 451 46 46 HIS C C 173.2 0.2 1 452 46 46 HIS CA C 53.542 0.2 1 453 46 46 HIS CB C 34.785 0.2 1 454 46 46 HIS N N 125.998 0.2 1 455 47 47 GLU H H 8.904 0.01 1 456 47 47 GLU HA H 4.502 0.01 1 457 47 47 GLU HB2 H 1.84 0.01 2 458 47 47 GLU HB3 H 1.768 0.01 2 459 47 47 GLU HG2 H 1.986 0.01 2 460 47 47 GLU HG3 H 1.645 0.01 2 461 47 47 GLU C C 174.5 0.2 1 462 47 47 GLU CA C 52.978 0.2 1 463 47 47 GLU CB C 32.317 0.2 1 464 47 47 GLU CG C 34.025 0.2 1 465 47 47 GLU N N 116.66 0.2 1 466 48 48 THR H H 7.778 0.01 1 467 48 48 THR HA H 5.082 0.01 1 468 48 48 THR HB H 3.649 0.01 1 469 48 48 THR HG2 H 1.093 0.01 . 470 48 48 THR C C 172.7 0.2 1 471 48 48 THR CA C 61.335 0.2 1 472 48 48 THR CB C 68.819 0.2 1 473 48 48 THR CG2 C 20.917 0.2 1 474 48 48 THR N N 119.627 0.2 1 475 49 49 PHE H H 8.782 0.01 1 476 49 49 PHE HA H 4.857 0.01 1 477 49 49 PHE HB2 H 2.613 0.01 2 478 49 49 PHE HB3 H 2.919 0.01 2 479 49 49 PHE HD1 H 6.788 0.01 3 480 49 49 PHE HD2 H 6.788 0.01 3 481 49 49 PHE HE1 H 6.884 0.01 3 482 49 49 PHE HE2 H 6.884 0.01 3 483 49 49 PHE HZ H 7.104 0.01 1 484 49 49 PHE C C 171.1 0.2 1 485 49 49 PHE CA C 54.381 0.2 1 486 49 49 PHE CB C 40.629 0.2 1 487 49 49 PHE N N 125.064 0.2 1 488 50 50 MET H H 8.476 0.01 1 489 50 50 MET HA H 4.933 0.01 1 490 50 50 MET HB2 H 1.826 0.01 2 491 50 50 MET HE H 1.853 0.01 . 492 50 50 MET HG2 H 2.329 0.01 2 493 50 50 MET HG3 H 2.402 0.01 2 494 50 50 MET C C 174.6 0.2 1 495 50 50 MET CA C 52.942 0.2 1 496 50 50 MET CB C 33.179 0.2 1 497 50 50 MET CE C 15.721 0.2 1 498 50 50 MET CG C 31.091 0.2 1 499 50 50 MET N N 119.451 0.2 1 500 51 51 ARG H H 8.727 0.01 1 501 51 51 ARG HA H 4.554 0.01 1 502 51 51 ARG HB2 H 1.704 0.01 2 503 51 51 ARG HB3 H 1.675 0.01 2 504 51 51 ARG HD2 H 3.008 0.01 2 505 51 51 ARG HD3 H 3.008 0.01 2 506 51 51 ARG HG2 H 1.435 0.01 2 507 51 51 ARG HG3 H 1.339 0.01 2 508 51 51 ARG C C 173.1 0.2 1 509 51 51 ARG CA C 53.472 0.2 1 510 51 51 ARG CB C 32.491 0.2 1 511 51 51 ARG CD C 42.552 0.2 1 512 51 51 ARG CG C 26.1 0.2 1 513 51 51 ARG N N 123.914 0.2 1 514 52 52 GLU H H 8.501 0.01 1 515 52 52 GLU HA H 4.886 0.01 1 516 52 52 GLU HB2 H 1.685 0.01 2 517 52 52 GLU HB3 H 1.796 0.01 2 518 52 52 GLU HG2 H 1.811 0.01 2 519 52 52 GLU HG3 H 1.906 0.01 2 520 52 52 GLU C C 175.2 0.2 1 521 52 52 GLU CA C 54.56 0.2 1 522 52 52 GLU CB C 30.04 0.2 1 523 52 52 GLU CG C 35.872 0.2 1 524 52 52 GLU N N 122.721 0.2 1 525 53 53 VAL H H 8.881 0.01 1 526 53 53 VAL HA H 4.105 0.01 1 527 53 53 VAL HB H 1.804 0.01 1 528 53 53 VAL HG1 H 0.803 0.01 . 529 53 53 VAL HG2 H 0.723 0.01 . 530 53 53 VAL C C 174.8 0.2 1 531 53 53 VAL CA C 60.797 0.2 1 532 53 53 VAL CB C 33.436 0.2 1 533 53 53 VAL CG1 C 19.622 0.2 2 534 53 53 VAL CG2 C 19.622 0.2 2 535 53 53 VAL N N 126.387 0.2 1 536 54 54 GLU H H 9.397 0.01 1 537 54 54 GLU HA H 3.744 0.01 1 538 54 54 GLU HB2 H 1.849 0.01 2 539 54 54 GLU HB3 H 2.118 0.01 2 540 54 54 GLU HG2 H 2.172 0.01 2 541 54 54 GLU HG3 H 2.124 0.01 2 542 54 54 GLU C C 175.6 0.2 1 543 54 54 GLU CA C 56.265 0.2 1 544 54 54 GLU CB C 26.63 0.2 1 545 54 54 GLU CG C 35.626 0.2 1 546 54 54 GLU N N 127.307 0.2 1 547 55 55 GLY H H 8.513 0.01 1 548 55 55 GLY HA2 H 4.011 0.01 . 549 55 55 GLY HA3 H 3.525 0.01 2 550 55 55 GLY C C 172.9 0.2 1 551 55 55 GLY CA C 44.439 0.2 1 552 55 55 GLY N N 103.967 0.2 1 553 56 56 LYS H H 7.752 0.01 1 554 56 56 LYS HA H 4.516 0.01 1 555 56 56 LYS HB2 H 1.675 0.01 2 556 56 56 LYS HD2 H 1.576 0.01 2 557 56 56 LYS HD3 H 1.576 0.01 2 558 56 56 LYS HE2 H 2.898 0.01 2 559 56 56 LYS HE3 H 2.898 0.01 2 560 56 56 LYS HG2 H 1.562 0.01 2 561 56 56 LYS HG3 H 1.292 0.01 2 562 56 56 LYS C C 174.2 0.2 1 563 56 56 LYS CA C 52.987 0.2 1 564 56 56 LYS CB C 33.669 0.2 1 565 56 56 LYS CD C 28.134 0.2 1 566 56 56 LYS CE C 41.198 0.2 1 567 56 56 LYS CG C 23.639 0.2 1 568 56 56 LYS N N 120.927 0.2 1 569 57 57 LYS H H 8.417 0.01 1 570 57 57 LYS HA H 4.601 0.01 1 571 57 57 LYS HB2 H 1.51 0.01 2 572 57 57 LYS HB3 H 1.65 0.01 2 573 57 57 LYS HD2 H 1.494 0.01 2 574 57 57 LYS HD3 H 1.494 0.01 2 575 57 57 LYS HE2 H 2.826 0.01 2 576 57 57 LYS HE3 H 2.826 0.01 2 577 57 57 LYS HG2 H 1.37 0.01 2 578 57 57 LYS HG3 H 1.203 0.01 2 579 57 57 LYS C C 175.5 0.2 1 580 57 57 LYS CA C 55.128 0.2 1 581 57 57 LYS CB C 31.967 0.2 1 582 57 57 LYS CD C 28.249 0.2 1 583 57 57 LYS CE C 41.225 0.2 1 584 57 57 LYS CG C 24.308 0.2 1 585 57 57 LYS N N 122.209 0.2 1 586 58 58 VAL H H 8.914 0.01 1 587 58 58 VAL HA H 4.208 0.01 1 588 58 58 VAL HB H 1.823 0.01 1 589 58 58 VAL HG1 H 0.69 0.01 . 590 58 58 VAL HG2 H 0.724 0.01 . 591 58 58 VAL C C 173.8 0.2 1 592 58 58 VAL CA C 59.83 0.2 1 593 58 58 VAL CB C 34.136 0.2 1 594 58 58 VAL CG1 C 19.467 0.2 2 595 58 58 VAL CG2 C 19.467 0.2 2 596 58 58 VAL N N 124.087 0.2 1 597 59 59 MET H H 8.453 0.01 1 598 59 59 MET HA H 4.758 0.01 1 599 59 59 MET HB2 H 1.81 0.01 2 600 59 59 MET HB3 H 1.81 0.01 2 601 59 59 MET HE H 2.092 0.01 . 602 59 59 MET HG2 H 2.321 0.01 2 603 59 59 MET HG3 H 2.321 0.01 2 604 59 59 MET C C 175.4 0.2 1 605 59 59 MET CA C 54.268 0.2 1 606 59 59 MET CB C 32.589 0.2 1 607 59 59 MET CE C 16.724 0.2 1 608 59 59 MET CG C 32.05 0.2 1 609 59 59 MET N N 125.201 0.2 1 610 60 60 GLY H H 8.421 0.01 1 611 60 60 GLY HA2 H 4.14 0.01 . 612 60 60 GLY HA3 H 2.836 0.01 2 613 60 60 GLY C C 170.3 0.2 1 614 60 60 GLY CA C 43.15 0.2 1 615 60 60 GLY N N 112.895 0.2 1 616 61 61 MET H H 8.121 0.01 1 617 61 61 MET HA H 5.739 0.01 1 618 61 61 MET HB2 H 2.099 0.01 2 619 61 61 MET HB3 H 1.861 0.01 2 620 61 61 MET HE H 1.851 0.01 . 621 61 61 MET HG2 H 2.635 0.01 2 622 61 61 MET HG3 H 2.634 0.01 2 623 61 61 MET C C 174.6 0.2 1 624 61 61 MET CA C 53.97 0.2 1 625 61 61 MET CB C 35.139 0.2 1 626 61 61 MET CE C 16.798 0.2 1 627 61 61 MET CG C 31.972 0.2 1 628 61 61 MET N N 117.261 0.2 1 629 62 62 ARG H H 8.637 0.01 1 630 62 62 ARG HA H 4.873 0.01 1 631 62 62 ARG HB2 H 1.7 0.01 2 632 62 62 ARG HB3 H 1.751 0.01 2 633 62 62 ARG HD2 H 2.747 0.01 2 634 62 62 ARG HD3 H 2.171 0.01 2 635 62 62 ARG HG2 H 1.423 0.01 2 636 62 62 ARG HG3 H 1.323 0.01 2 637 62 62 ARG CA C 52.178 0.2 1 638 62 62 ARG CB C 29.784 0.2 1 639 62 62 ARG CD C 42.523 0.2 1 640 62 62 ARG CG C 24.67 0.2 1 641 62 62 ARG N N 119.099 0.2 1 642 63 63 PRO HB2 H 1.946 0.01 2 643 63 63 PRO HB3 H 1.629 0.01 2 644 63 63 PRO HD2 H 3.467 0.01 2 645 63 63 PRO HD3 H 3.467 0.01 2 646 63 63 PRO HG2 H 1.876 0.01 2 647 63 63 PRO HG3 H 1.704 0.01 2 648 63 63 PRO CA C 61.358 0.2 1 649 63 63 PRO CB C 31.155 0.2 1 650 63 63 PRO CD C 49.706 0.2 1 651 63 63 PRO CG C 26.284 0.2 1 652 64 64 VAL H H 8.096 0.01 1 653 64 64 VAL HA H 4.574 0.01 1 654 64 64 VAL HB H 1.754 0.01 1 655 64 64 VAL HG1 H 0.694 0.01 . 656 64 64 VAL HG2 H 0.623 0.01 . 657 64 64 VAL CA C 56.761 0.2 1 658 64 64 VAL CB C 33.366 0.2 1 659 64 64 VAL CG1 C 21.087 0.2 2 660 64 64 VAL CG2 C 18.746 0.2 2 661 64 64 VAL N N 117.828 0.2 1 662 65 65 PRO HA H 4.28 0.01 1 663 65 65 PRO HB2 H 2.261 0.01 2 664 65 65 PRO HB3 H 1.924 0.01 2 665 65 65 PRO HD2 H 3.513 0.01 2 666 65 65 PRO HD3 H 3.55 0.01 2 667 65 65 PRO HG2 H 1.915 0.01 2 668 65 65 PRO HG3 H 1.714 0.01 2 669 65 65 PRO CA C 63.729 0.2 1 670 65 65 PRO CB C 31.186 0.2 1 671 65 65 PRO CD C 49.788 0.2 1 672 65 65 PRO CG C 26.27 0.2 1 673 66 66 PHE H H 6.506 0.01 1 674 66 66 PHE HA H 5.004 0.01 1 675 66 66 PHE HB2 H 3.27 0.01 2 676 66 66 PHE HB3 H 2.603 0.01 2 677 66 66 PHE HD1 H 6.688 0.01 3 678 66 66 PHE HD2 H 6.688 0.01 3 679 66 66 PHE HE1 H 7.169 0.01 3 680 66 66 PHE HE2 H 7.169 0.01 3 681 66 66 PHE C C 171.8 0.2 1 682 66 66 PHE CA C 55.054 0.2 1 683 66 66 PHE CB C 39.765 0.2 1 684 66 66 PHE N N 108.252 0.2 1 685 67 67 LEU H H 8.526 0.01 1 686 67 67 LEU HA H 4.295 0.01 1 687 67 67 LEU HB2 H 1.184 0.01 2 688 67 67 LEU HB3 H 0.992 0.01 2 689 67 67 LEU HD1 H 0.116 0.01 . 690 67 67 LEU HD2 H 0.171 0.01 . 691 67 67 LEU HG H 1.068 0.01 1 692 67 67 LEU C C 173.7 0.2 1 693 67 67 LEU CA C 53.196 0.2 1 694 67 67 LEU CB C 45.126 0.2 1 695 67 67 LEU CD1 C 23.999 0.2 2 696 67 67 LEU CD2 C 22.618 0.2 2 697 67 67 LEU CG C 25.533 0.2 1 698 67 67 LEU N N 118.539 0.2 1 699 68 68 GLU H H 8.95 0.01 1 700 68 68 GLU HA H 5.002 0.01 1 701 68 68 GLU HB2 H 1.897 0.01 2 702 68 68 GLU HB3 H 1.831 0.01 2 703 68 68 GLU HG2 H 1.837 0.01 2 704 68 68 GLU HG3 H 2.004 0.01 2 705 68 68 GLU C C 173.9 0.2 1 706 68 68 GLU CA C 54.792 0.2 1 707 68 68 GLU CB C 31.025 0.2 1 708 68 68 GLU CG C 36.973 0.2 1 709 68 68 GLU N N 125.653 0.2 1 710 69 69 VAL H H 9.238 0.01 1 711 69 69 VAL HA H 4.426 0.01 1 712 69 69 VAL HB H 2.051 0.01 1 713 69 69 VAL HG1 H 0.833 0.01 . 714 69 69 VAL HG2 H 0.814 0.01 . 715 69 69 VAL CA C 57.402 0.2 1 716 69 69 VAL CB C 31.551 0.2 1 717 69 69 VAL CG1 C 21.719 0.2 2 718 69 69 VAL CG2 C 19.244 0.2 2 719 69 69 VAL N N 126.535 0.2 1 720 70 70 PRO HA H 4.523 0.01 1 721 70 70 PRO HB2 H 2.336 0.01 2 722 70 70 PRO HB3 H 1.703 0.01 2 723 70 70 PRO HD2 H 3.886 0.01 2 724 70 70 PRO HD3 H 3.429 0.01 2 725 70 70 PRO HG2 H 1.974 0.01 2 726 70 70 PRO HG3 H 1.931 0.01 2 727 70 70 PRO CA C 61.34 0.2 1 728 70 70 PRO CB C 30.05 0.2 1 729 70 70 PRO CD C 50.673 0.2 1 730 70 70 PRO CG C 26.362 0.2 1 731 71 71 PRO HA H 3.902 0.01 1 732 71 71 PRO HB2 H 1.85 0.01 2 733 71 71 PRO HB3 H 1.724 0.01 2 734 71 71 PRO HD2 H 3.295 0.01 2 735 71 71 PRO HD3 H 3.472 0.01 2 736 71 71 PRO HG2 H 1.294 0.01 2 737 71 71 PRO HG3 H 1.962 0.01 2 738 71 71 PRO C C 176.1 0.2 1 739 71 71 PRO CA C 62.715 0.2 1 740 71 71 PRO CB C 31.25 0.2 1 741 71 71 PRO CD C 49.949 0.2 1 742 71 71 PRO CG C 26.76 0.2 1 743 72 72 LYS H H 8.232 0.01 1 744 72 72 LYS HA H 4.023 0.01 1 745 72 72 LYS HB2 H 1.833 0.01 2 746 72 72 LYS HB3 H 1.897 0.01 2 747 72 72 LYS HD2 H 1.453 0.01 2 748 72 72 LYS HD3 H 1.453 0.01 2 749 72 72 LYS HE2 H 2.817 0.01 2 750 72 72 LYS HE3 H 2.817 0.01 2 751 72 72 LYS HG2 H 1.275 0.01 2 752 72 72 LYS HG3 H 1.091 0.01 2 753 72 72 LYS C C 175.6 0.2 1 754 72 72 LYS CA C 56.111 0.2 1 755 72 72 LYS CB C 27.904 0.2 1 756 72 72 LYS CD C 27.577 0.2 1 757 72 72 LYS CE C 41.6 0.2 1 758 72 72 LYS CG C 23.931 0.2 1 759 72 72 LYS N N 120.502 0.2 1 760 73 73 GLY H H 7.924 0.01 1 761 73 73 GLY HA2 H 3.411 0.01 . 762 73 73 GLY HA3 H 4.415 0.01 2 763 73 73 GLY C C 171.4 0.2 1 764 73 73 GLY CA C 43.527 0.2 1 765 73 73 GLY N N 107.136 0.2 1 766 74 74 ARG H H 8.285 0.01 1 767 74 74 ARG HA H 5.256 0.01 1 768 74 74 ARG HB2 H 1.688 0.01 2 769 74 74 ARG HB3 H 1.522 0.01 2 770 74 74 ARG HD2 H 3.04 0.01 2 771 74 74 ARG HD3 H 2.973 0.01 2 772 74 74 ARG HG2 H 1.275 0.01 2 773 74 74 ARG HG3 H 1.365 0.01 2 774 74 74 ARG C C 174.1 0.2 1 775 74 74 ARG CA C 53.805 0.2 1 776 74 74 ARG CB C 32.615 0.2 1 777 74 74 ARG CD C 42.859 0.2 1 778 74 74 ARG CG C 24.761 0.2 1 779 74 74 ARG N N 116.383 0.2 1 780 75 75 VAL H H 8.836 0.01 1 781 75 75 VAL HA H 4.446 0.01 1 782 75 75 VAL HB H 1.852 0.01 1 783 75 75 VAL HG1 H 0.923 0.01 . 784 75 75 VAL HG2 H 0.846 0.01 . 785 75 75 VAL C C 172.3 0.2 1 786 75 75 VAL CA C 60.096 0.2 1 787 75 75 VAL CB C 34.486 0.2 1 788 75 75 VAL CG1 C 20.938 0.2 2 789 75 75 VAL CG2 C 20.587 0.2 2 790 75 75 VAL N N 119.528 0.2 1 791 76 76 GLU H H 8.649 0.01 1 792 76 76 GLU HA H 4.651 0.01 1 793 76 76 GLU HB2 H 1.867 0.01 2 794 76 76 GLU HB3 H 1.813 0.01 2 795 76 76 GLU HG3 H 2.136 0.01 2 796 76 76 GLU C C 173.8 0.2 1 797 76 76 GLU CA C 54.588 0.2 1 798 76 76 GLU CB C 30.219 0.2 1 799 76 76 GLU CG C 35.838 0.2 1 800 76 76 GLU N N 125.052 0.2 1 801 77 77 LEU C C 175.4 0.2 1 802 77 77 LEU CA C 56.188 0.2 1 803 77 77 LEU CB C 39.74 0.2 1 804 77 77 LEU CD1 C 23.667 0.2 2 805 77 77 LEU CD2 C 25.546 0.2 2 806 77 77 LEU CG C 28.634 0.2 1 807 77 77 LEU N N 129.8 0.2 1 808 78 78 LYS HA H 4.592 0.01 1 809 78 78 LYS HB2 H 1.653 0.01 2 810 78 78 LYS HD2 H 1.55 0.01 2 811 78 78 LYS HD3 H 1.55 0.01 2 812 78 78 LYS HE2 H 2.851 0.01 2 813 78 78 LYS HE3 H 2.901 0.01 2 814 78 78 LYS HG2 H 1.385 0.01 2 815 78 78 LYS HG3 H 1.011 0.01 2 816 78 78 LYS CA C 52.793 0.2 1 817 78 78 LYS CB C 32.681 0.2 1 818 78 78 LYS CD C 28.73 0.2 1 819 78 78 LYS CE C 41.3 0.2 1 820 78 78 LYS CG C 21.522 0.2 1 821 78 78 LYS N N 121.496 0.2 1 822 79 79 PRO HA H 3.817 0.01 1 823 79 79 PRO HB2 H 1.638 0.01 2 824 79 79 PRO HB3 H 1.967 0.01 2 825 79 79 PRO HD2 H 3.306 0.01 2 826 79 79 PRO HD3 H 2.222 0.01 2 827 79 79 PRO HG2 H 0.981 0.01 2 828 79 79 PRO HG3 H 0.981 0.01 2 829 79 79 PRO CA C 63.02 0.2 1 830 79 79 PRO CB C 30.307 0.2 1 831 79 79 PRO CD C 49.076 0.2 1 832 79 79 PRO CG C 26.284 0.2 1 833 80 80 GLY HA2 H 4.118 0.01 . 834 80 80 GLY HA3 H 3.484 0.01 2 835 80 80 GLY CA C 44.16 0.2 1 836 81 81 GLY H H 8.17 0.01 1 837 81 81 GLY HA2 H 3.733 0.01 . 838 81 81 GLY HA3 H 4.643 0.01 2 839 81 81 GLY C C 175.9 0.2 1 840 81 81 GLY CA C 43.678 0.2 1 841 81 81 GLY N N 110.532 0.2 1 842 82 82 TYR H H 9.684 0.01 1 843 82 82 TYR HA H 5.318 0.01 1 844 82 82 TYR HB2 H 2.682 0.01 2 845 82 82 TYR HB3 H 2.792 0.01 2 846 82 82 TYR HD1 H 7.096 0.01 3 847 82 82 TYR HD2 H 7.096 0.01 3 848 82 82 TYR HE1 H 6.815 0.01 3 849 82 82 TYR HE2 H 6.815 0.01 3 850 82 82 TYR C C 174 0.2 1 851 82 82 TYR CA C 57.779 0.2 1 852 82 82 TYR CB C 39.055 0.2 1 853 82 82 TYR N N 129.182 0.2 1 854 83 83 HIS H H 8.723 0.01 1 855 83 83 HIS HA H 4.397 0.01 1 856 83 83 HIS HB2 H 3.388 0.01 2 857 83 83 HIS HB3 H 2.63 0.01 2 858 83 83 HIS HD2 H 6.319 0.01 1 859 83 83 HIS HE1 H 7.48 0.01 1 860 83 83 HIS C C 171.5 0.2 1 861 83 83 HIS CA C 55.42 0.2 1 862 83 83 HIS CB C 29.199 0.2 1 863 83 83 HIS N N 111.474 0.2 1 864 84 84 PHE H H 8.092 0.01 1 865 84 84 PHE HA H 5.084 0.01 1 866 84 84 PHE HB2 H 2.367 0.01 2 867 84 84 PHE HB3 H 2.342 0.01 2 868 84 84 PHE HD1 H 6.592 0.01 3 869 84 84 PHE HD2 H 6.592 0.01 3 870 84 84 PHE HE1 H 6.717 0.01 3 871 84 84 PHE HE2 H 6.717 0.01 3 872 84 84 PHE HZ H 6.787 0.01 1 873 84 84 PHE C C 174.9 0.2 1 874 84 84 PHE CA C 56.185 0.2 1 875 84 84 PHE CB C 40.178 0.2 1 876 84 84 PHE N N 115.954 0.2 1 877 85 85 MET H H 8.927 0.01 1 878 85 85 MET HA H 5.046 0.01 1 879 85 85 MET HB2 H 1.388 0.01 2 880 85 85 MET HB3 H 1.18 0.01 2 881 85 85 MET HE H 1.703 0.01 . 882 85 85 MET HG2 H 1.912 0.01 2 883 85 85 MET C C 173.3 0.2 1 884 85 85 MET CA C 52.035 0.2 1 885 85 85 MET CB C 31.114 0.2 1 886 85 85 MET CE C 14.197 0.2 1 887 85 85 MET CG C 35.674 0.2 1 888 85 85 MET N N 119.118 0.2 1 889 86 86 LEU H H 9.574 0.01 1 890 86 86 LEU HA H 4.205 0.01 1 891 86 86 LEU HB2 H 1.016 0.01 2 892 86 86 LEU HB3 H 1.753 0.01 2 893 86 86 LEU HD1 H 0.422 0.01 . 894 86 86 LEU HD2 H 0.491 0.01 . 895 86 86 LEU HG H 1.393 0.01 1 896 86 86 LEU C C 173.8 0.2 1 897 86 86 LEU CA C 54.533 0.2 1 898 86 86 LEU CB C 39.303 0.2 1 899 86 86 LEU CD1 C 24.807 0.2 2 900 86 86 LEU CD2 C 23.459 0.2 2 901 86 86 LEU CG C 28.054 0.2 1 902 86 86 LEU N N 128.193 0.2 1 903 87 87 LEU H H 8.756 0.01 1 904 87 87 LEU HA H 4.752 0.01 1 905 87 87 LEU HB2 H 1.494 0.01 2 906 87 87 LEU HB3 H 1.128 0.01 2 907 87 87 LEU HD1 H 0.589 0.01 . 908 87 87 LEU HD2 H 0.556 0.01 . 909 87 87 LEU C C 176.1 0.2 1 910 87 87 LEU CA C 52.307 0.2 1 911 87 87 LEU CB C 41.925 0.2 1 912 87 87 LEU CD1 C 24.687 0.2 2 913 87 87 LEU CD2 C 22.726 0.2 2 914 87 87 LEU CG C 24.099 0.2 1 915 87 87 LEU N N 123.781 0.2 1 916 88 88 GLY H H 8.152 0.01 1 917 88 88 GLY HA2 H 3.743 0.01 . 918 88 88 GLY HA3 H 3.709 0.01 2 919 88 88 GLY C C 174.9 0.2 1 920 88 88 GLY CA C 46.693 0.2 1 921 88 88 GLY N N 111.721 0.2 1 922 89 89 LEU H H 8.941 0.01 1 923 89 89 LEU HA H 4.413 0.01 1 924 89 89 LEU HB2 H 1.457 0.01 2 925 89 89 LEU HB3 H 1.429 0.01 2 926 89 89 LEU HD1 H 0.689 0.01 . 927 89 89 LEU HD2 H 0.705 0.01 . 928 89 89 LEU HG H 1.471 0.01 1 929 89 89 LEU C C 178.9 0.2 1 930 89 89 LEU CA C 54.213 0.2 1 931 89 89 LEU CD1 C 22.301 0.2 2 932 89 89 LEU CD2 C 24.951 0.2 2 933 89 89 LEU CG C 26.331 0.2 1 934 89 89 LEU N N 123.143 0.2 1 935 90 90 LYS H H 8.65 0.01 1 936 90 90 LYS HA H 3.891 0.01 1 937 90 90 LYS HB2 H 1.886 0.01 2 938 90 90 LYS HB3 H 1.405 0.01 2 939 90 90 LYS HD2 H 1.555 0.01 2 940 90 90 LYS HD3 H 1.555 0.01 2 941 90 90 LYS HE2 H 2.666 0.01 2 942 90 90 LYS HE3 H 2.62 0.01 2 943 90 90 LYS HG2 H 1.289 0.01 2 944 90 90 LYS HG3 H 1.289 0.01 2 945 90 90 LYS C C 174.6 0.2 1 946 90 90 LYS CA C 56.863 0.2 1 947 90 90 LYS CB C 32.115 0.2 1 948 90 90 LYS CD C 27.891 0.2 1 949 90 90 LYS CE C 41.449 0.2 1 950 90 90 LYS CG C 24.962 0.2 1 951 90 90 LYS N N 122.72 0.2 1 952 91 91 ARG H H 7.699 0.01 1 953 91 91 ARG HA H 4.59 0.01 1 954 91 91 ARG HB3 H 1.871 0.01 2 955 91 91 ARG HD2 H 2.978 0.01 2 956 91 91 ARG HD3 H 2.978 0.01 2 957 91 91 ARG HG2 H 1.292 0.01 2 958 91 91 ARG HG3 H 1.292 0.01 2 959 91 91 ARG CA C 52.295 0.2 1 960 91 91 ARG CB C 28.524 0.2 1 961 91 91 ARG CD C 42.54 0.2 1 962 91 91 ARG CG C 24.242 0.2 1 963 91 91 ARG N N 115.054 0.2 1 964 92 92 PRO HA H 4.342 0.01 1 965 92 92 PRO HB2 H 2.276 0.01 2 966 92 92 PRO HB3 H 1.694 0.01 2 967 92 92 PRO HD2 H 3.47 0.01 2 968 92 92 PRO HD3 H 3.632 0.01 2 969 92 92 PRO HG2 H 1.864 0.01 2 970 92 92 PRO HG3 H 1.994 0.01 2 971 92 92 PRO C C 176.8 0.2 1 972 92 92 PRO CA C 61.764 0.2 1 973 92 92 PRO CB C 31.093 0.2 1 974 92 92 PRO CD C 49.39 0.2 1 975 92 92 PRO CG C 23.648 0.2 1 976 93 93 LEU H H 8.195 0.01 1 977 93 93 LEU HA H 4.521 0.01 1 978 93 93 LEU HB2 H 1.695 0.01 2 979 93 93 LEU HB3 H 1.254 0.01 2 980 93 93 LEU HD1 H 0.639 0.01 . 981 93 93 LEU HD2 H 0.656 0.01 . 982 93 93 LEU HG H 1.707 0.01 1 983 93 93 LEU C C 175.5 0.2 1 984 93 93 LEU CA C 53.071 0.2 1 985 93 93 LEU CB C 42.76 0.2 1 986 93 93 LEU CD1 C 21.079 0.2 2 987 93 93 LEU CD2 C 25.417 0.2 2 988 93 93 LEU CG C 25.582 0.2 1 989 93 93 LEU N N 123.629 0.2 1 990 94 94 LYS H H 8.667 0.01 1 991 94 94 LYS HA H 4.406 0.01 1 992 94 94 LYS HB2 H 1.45 0.01 2 993 94 94 LYS HB3 H 1.45 0.01 2 994 94 94 LYS HD2 H 1.586 0.01 2 995 94 94 LYS HD3 H 1.586 0.01 2 996 94 94 LYS HE2 H 2.875 0.01 2 997 94 94 LYS HE3 H 2.875 0.01 2 998 94 94 LYS HG2 H 1.284 0.01 2 999 94 94 LYS HG3 H 1.284 0.01 2 1000 94 94 LYS C C 174.8 0.2 1 1001 94 94 LYS CA C 53.186 0.2 1 1002 94 94 LYS CB C 33.799 0.2 1 1003 94 94 LYS CD C 28.101 0.2 1 1004 94 94 LYS CE C 41.189 0.2 1 1005 94 94 LYS CG C 23.718 0.2 1 1006 94 94 LYS N N 120.604 0.2 1 1007 95 95 ALA H H 8.097 0.01 1 1008 95 95 ALA HA H 3.624 0.01 1 1009 95 95 ALA HB H 0.909 0.01 . 1010 95 95 ALA C C 177.8 0.2 1 1011 95 95 ALA CA C 52.851 0.2 1 1012 95 95 ALA CB C 15.787 0.2 1 1013 95 95 ALA N N 124.606 0.2 1 1014 96 96 GLY H H 8.98 0.01 1 1015 96 96 GLY HA2 H 4.295 0.01 . 1016 96 96 GLY HA3 H 3.677 0.01 2 1017 96 96 GLY C C 174.2 0.2 1 1018 96 96 GLY CA C 44.109 0.2 1 1019 96 96 GLY N N 112.131 0.2 1 1020 97 97 GLU H H 7.696 0.01 1 1021 97 97 GLU HA H 4.435 0.01 1 1022 97 97 GLU HB2 H 2.244 0.01 2 1023 97 97 GLU HB3 H 1.896 0.01 2 1024 97 97 GLU HG2 H 2.466 0.01 2 1025 97 97 GLU HG3 H 1.987 0.01 2 1026 97 97 GLU C C 173 0.2 1 1027 97 97 GLU CA C 54.941 0.2 1 1028 97 97 GLU CB C 29.86 0.2 1 1029 97 97 GLU CG C 35.967 0.2 1 1030 97 97 GLU N N 119.667 0.2 1 1031 98 98 GLU H H 8.249 0.01 1 1032 98 98 GLU HA H 4.883 0.01 1 1033 98 98 GLU HB2 H 1.684 0.01 2 1034 98 98 GLU HB3 H 1.684 0.01 2 1035 98 98 GLU HG2 H 2.087 0.01 2 1036 98 98 GLU HG3 H 1.883 0.01 2 1037 98 98 GLU C C 175.4 0.2 1 1038 98 98 GLU CA C 54.281 0.2 1 1039 98 98 GLU CB C 31.037 0.2 1 1040 98 98 GLU CG C 35.427 0.2 1 1041 98 98 GLU N N 117.873 0.2 1 1042 99 99 VAL H H 9.233 0.01 1 1043 99 99 VAL HA H 4.064 0.01 1 1044 99 99 VAL HB H 1.731 0.01 1 1045 99 99 VAL HG1 H 0.583 0.01 . 1046 99 99 VAL HG2 H 0.622 0.01 . 1047 99 99 VAL C C 173 0.2 1 1048 99 99 VAL CA C 60.243 0.2 1 1049 99 99 VAL CB C 34.179 0.2 1 1050 99 99 VAL CG1 C 20.264 0.2 2 1051 99 99 VAL CG2 C 20.715 0.2 2 1052 99 99 VAL N N 123.353 0.2 1 1053 100 100 GLU H H 8.472 0.01 1 1054 100 100 GLU HA H 4.711 0.01 1 1055 100 100 GLU HB2 H 1.782 0.01 2 1056 100 100 GLU HB3 H 1.782 0.01 2 1057 100 100 GLU HG2 H 2.063 0.01 2 1058 100 100 GLU HG3 H 2.063 0.01 2 1059 100 100 GLU C C 173.8 0.2 1 1060 100 100 GLU CA C 54.034 0.2 1 1061 100 100 GLU CB C 30.122 0.2 1 1062 101 101 LEU H H 9.051 0.01 1 1063 101 101 LEU HA H 4.642 0.01 1 1064 101 101 LEU HB2 H 0.824 0.01 2 1065 101 101 LEU HB3 H 1.271 0.01 2 1066 101 101 LEU HD1 H 0.04 0.01 . 1067 101 101 LEU HD2 H 0.234 0.01 . 1068 101 101 LEU HG H 1.02 0.01 1 1069 101 101 LEU C C 172.9 0.2 1 1070 101 101 LEU CA C 53.335 0.2 1 1071 101 101 LEU CB C 45.044 0.2 1 1072 101 101 LEU CD1 C 24.713 0.2 2 1073 101 101 LEU CD2 C 23.857 0.2 2 1074 101 101 LEU CG C 26.289 0.2 1 1075 101 101 LEU N N 127.385 0.2 1 1076 102 102 ASP H H 8.775 0.01 1 1077 102 102 ASP HA H 5.002 0.01 1 1078 102 102 ASP HB2 H 2.408 0.01 2 1079 102 102 ASP HB3 H 2.043 0.01 2 1080 102 102 ASP C C 174.3 0.2 1 1081 102 102 ASP CA C 51.941 0.2 1 1082 102 102 ASP CB C 40.066 0.2 1 1083 102 102 ASP N N 124.117 0.2 1 1084 103 103 LEU H H 9.178 0.01 1 1085 103 103 LEU HA H 4.13 0.01 1 1086 103 103 LEU HB2 H 1.95 0.01 2 1087 103 103 LEU HB3 H 0.939 0.01 2 1088 103 103 LEU HD1 H 0.82 0.01 . 1089 103 103 LEU HD2 H 0.566 0.01 . 1090 103 103 LEU HG H 1.679 0.01 1 1091 103 103 LEU C C 173.8 0.2 1 1092 103 103 LEU CA C 53.611 0.2 1 1093 103 103 LEU CB C 41.476 0.2 1 1094 103 103 LEU CD1 C 24.832 0.2 2 1095 103 103 LEU CD2 C 23.407 0.2 2 1096 103 103 LEU CG C 26.461 0.2 1 1097 104 104 LEU H H 7.973 0.01 1 1098 104 104 LEU HA H 4.635 0.01 1 1099 104 104 LEU HB2 H 1.053 0.01 2 1100 104 104 LEU HB3 H 1.188 0.01 2 1101 104 104 LEU HD1 H 0.544 0.01 . 1102 104 104 LEU HD2 H 0.559 0.01 . 1103 104 104 LEU HG H 1.255 0.01 1 1104 104 104 LEU C C 174.4 0.2 1 1105 104 104 LEU CA C 53.03 0.2 1 1106 104 104 LEU CB C 41.304 0.2 1 1107 104 104 LEU CD1 C 23.956 0.2 2 1108 104 104 LEU CD2 C 23.074 0.2 2 1109 104 104 LEU CG C 26.087 0.2 1 1110 104 104 LEU N N 120.84 0.2 1 1111 105 105 PHE H H 8.329 0.01 1 1112 105 105 PHE HA H 5.449 0.01 1 1113 105 105 PHE HB2 H 3.187 0.01 2 1114 105 105 PHE HB3 H 2.734 0.01 2 1115 105 105 PHE HD1 H 6.929 0.01 3 1116 105 105 PHE HD2 H 6.929 0.01 3 1117 105 105 PHE HE1 H 6.956 0.01 3 1118 105 105 PHE HE2 H 6.956 0.01 3 1119 105 105 PHE C C 176.2 0.2 1 1120 105 105 PHE CA C 54.758 0.2 1 1121 105 105 PHE CB C 40.471 0.2 1 1122 105 105 PHE N N 119.872 0.2 1 1123 106 106 ALA H H 8.839 0.01 1 1124 106 106 ALA HA H 4.151 0.01 1 1125 106 106 ALA HB H 1.341 0.01 . 1126 106 106 ALA CA C 52.654 0.2 1 1127 106 106 ALA CB C 17.751 0.2 1 1128 106 106 ALA N N 125.04 0.2 1 1129 107 107 GLY HA2 H 4.214 0.01 . 1130 107 107 GLY HA3 H 3.679 0.01 2 1131 107 107 GLY CA C 44.403 0.2 1 1132 108 108 GLY H H 7.939 0.01 1 1133 108 108 GLY HA2 H 3.679 0.01 . 1134 108 108 GLY HA3 H 4.211 0.01 2 1135 108 108 GLY C C 173.5 0.2 1 1136 108 108 GLY CA C 44.702 0.2 1 1137 108 108 GLY N N 106.742 0.2 1 1138 109 109 LYS H H 7.374 0.01 1 1139 109 109 LYS HA H 4.232 0.01 1 1140 109 109 LYS HB2 H 1.59 0.01 2 1141 109 109 LYS HB3 H 1.677 0.01 2 1142 109 109 LYS HD2 H 1.289 0.01 2 1143 109 109 LYS HD3 H 1.376 0.01 2 1144 109 109 LYS HE2 H 2.633 0.01 2 1145 109 109 LYS HE3 H 2.73 0.01 2 1146 109 109 LYS HG2 H 1.097 0.01 2 1147 109 109 LYS HG3 H 1.33 0.01 2 1148 109 109 LYS C C 174.1 0.2 1 1149 109 109 LYS CA C 55.921 0.2 1 1150 109 109 LYS CB C 32.315 0.2 1 1151 109 109 LYS CD C 27.955 0.2 1 1152 109 109 LYS CE C 40.978 0.2 1 1153 109 109 LYS CG C 23.893 0.2 1 1154 109 109 LYS N N 121.725 0.2 1 1155 110 110 VAL H H 8.21 0.01 1 1156 110 110 VAL HA H 5.188 0.01 1 1157 110 110 VAL HB H 1.773 0.01 1 1158 110 110 VAL HG1 H 0.796 0.01 . 1159 110 110 VAL HG2 H 0.677 0.01 . 1160 110 110 VAL C C 175.2 0.2 1 1161 110 110 VAL CA C 59.695 0.2 1 1162 110 110 VAL CB C 34.318 0.2 1 1163 110 110 VAL CG1 C 19.982 0.2 2 1164 110 110 VAL CG2 C 19.983 0.2 2 1165 110 110 VAL N N 124.288 0.2 1 1166 111 111 LEU H H 8.941 0.01 1 1167 111 111 LEU HA H 4.747 0.01 1 1168 111 111 LEU HB2 H 1.742 0.01 2 1169 111 111 LEU HB3 H 1.44 0.01 2 1170 111 111 LEU HD1 H 0.79 0.01 . 1171 111 111 LEU HD2 H 0.786 0.01 . 1172 111 111 LEU HG H 1.402 0.01 1 1173 111 111 LEU C C 173.4 0.2 1 1174 111 111 LEU CA C 52.762 0.2 1 1175 111 111 LEU CB C 45.692 0.2 1 1176 111 111 LEU CD2 C 23.115 0.2 2 1177 111 111 LEU CG C 26.278 0.2 1 1178 111 111 LEU N N 128.766 0.2 1 1179 112 112 LYS H H 8.6 0.01 1 1180 112 112 LYS HA H 4.969 0.01 1 1181 112 112 LYS HB2 H 1.642 0.01 2 1182 112 112 LYS HB3 H 1.572 0.01 2 1183 112 112 LYS HD2 H 1.506 0.01 2 1184 112 112 LYS HD3 H 1.506 0.01 2 1185 112 112 LYS HE2 H 2.792 0.01 2 1186 112 112 LYS HE3 H 2.83 0.01 2 1187 112 112 LYS HG2 H 1.192 0.01 2 1188 112 112 LYS HG3 H 1.31 0.01 2 1189 112 112 LYS C C 175.3 0.2 1 1190 112 112 LYS CA C 55.419 0.2 1 1191 112 112 LYS CB C 31.494 0.2 1 1192 112 112 LYS CD C 27.699 0.2 1 1193 112 112 LYS CE C 39.679 0.2 1 1194 112 112 LYS CG C 22.858 0.2 1 1195 112 112 LYS N N 127.436 0.2 1 1196 113 113 VAL H H 9.182 0.01 1 1197 113 113 VAL HA H 4.683 0.01 1 1198 113 113 VAL HB H 2.021 0.01 1 1199 113 113 VAL HG1 H 0.849 0.01 . 1200 113 113 VAL HG2 H 0.802 0.01 . 1201 113 113 VAL C C 172.4 0.2 1 1202 113 113 VAL CA C 58.68 0.2 1 1203 113 113 VAL CB C 34.385 0.2 1 1204 113 113 VAL CG1 C 20.343 0.2 2 1205 113 113 VAL CG2 C 19.548 0.2 2 1206 113 113 VAL N N 123.023 0.2 1 1207 114 114 VAL H H 8.097 0.01 1 1208 114 114 VAL HA H 4.692 0.01 1 1209 114 114 VAL HB H 1.758 0.01 1 1210 114 114 VAL HG1 H 0.648 0.01 . 1211 114 114 VAL HG2 H 0.751 0.01 . 1212 114 114 VAL C C 174.5 0.2 1 1213 114 114 VAL CA C 60.28 0.2 1 1214 114 114 VAL CB C 32.347 0.2 1 1215 114 114 VAL CG1 C 20.948 0.2 2 1216 114 114 VAL CG2 C 19.902 0.2 2 1217 114 114 VAL N N 122.527 0.2 1 1218 115 115 LEU H H 9.009 0.01 1 1219 115 115 LEU HA H 5.019 0.01 1 1220 115 115 LEU HB2 H 1.548 0.01 2 1221 115 115 LEU HB3 H 1.082 0.01 2 1222 115 115 LEU HD1 H 0.743 0.01 . 1223 115 115 LEU HD2 H 0.573 0.01 . 1224 115 115 LEU HG H 1.414 0.01 1 1225 115 115 LEU CA C 49.721 0.2 1 1226 115 115 LEU CB C 44.567 0.2 1 1227 115 115 LEU CD1 C 22.003 0.2 2 1228 115 115 LEU CD2 C 25.116 0.2 2 1229 115 115 LEU CG C 25.503 0.2 1 1230 115 115 LEU N N 126.01 0.2 1 1231 116 116 PRO HA H 4.951 0.01 1 1232 116 116 PRO HB2 H 2.187 0.01 2 1233 116 116 PRO HB3 H 1.931 0.01 2 1234 116 116 PRO HD2 H 4.146 0.01 2 1235 116 116 PRO HD3 H 3.662 0.01 2 1236 116 116 PRO HG2 H 2.373 0.01 2 1237 116 116 PRO HG3 H 2.104 0.01 2 1238 116 116 PRO C C 175.5 0.2 1 1239 116 116 PRO CA C 60.819 0.2 1 1240 116 116 PRO CB C 31.333 0.2 1 1241 116 116 PRO CD C 49.718 0.2 1 1242 116 116 PRO CG C 26.388 0.2 1 1243 117 117 VAL H H 8.494 0.01 1 1244 117 117 VAL HA H 4.945 0.01 1 1245 117 117 VAL HB H 2.25 0.01 1 1246 117 117 VAL HG1 H 0.777 0.01 . 1247 117 117 VAL HG2 H 0.786 0.01 . 1248 117 117 VAL C C 176.4 0.2 1 1249 117 117 VAL CA C 60.868 0.2 1 1250 117 117 VAL CB C 30.164 0.2 1 1251 117 117 VAL CG1 C 21.384 0.2 2 1252 117 117 VAL CG2 C 21.678 0.2 2 1253 117 117 VAL N N 121.306 0.2 1 1254 118 118 GLU H H 9.41 0.01 1 1255 118 118 GLU HA H 4.857 0.01 1 1256 118 118 GLU HB2 H 1.809 0.01 2 1257 118 118 GLU HB3 H 1.809 0.01 2 1258 118 118 GLU HG2 H 2.179 0.01 2 1259 118 118 GLU HG3 H 2.179 0.01 2 1260 118 118 GLU C C 174.7 0.2 1 1261 118 118 GLU CA C 54.067 0.2 1 1262 118 118 GLU CB C 33.37 0.2 1 1263 118 118 GLU CG C 35.291 0.2 1 1264 118 118 GLU N N 126.962 0.2 1 1265 119 119 ALA H H 9.105 0.01 1 1266 119 119 ALA HA H 5.008 0.01 1 1267 119 119 ALA HB H 1.253 0.01 . 1268 119 119 ALA C C 174.4 0.2 1 1269 119 119 ALA CA C 50 0.2 1 1270 119 119 ALA CB C 15.971 0.2 1 1271 119 119 ALA N N 129.79 0.2 1 1272 120 120 ARG H H 7.88 0.01 1 1273 120 120 ARG HA H 4.094 0.01 1 1274 120 120 ARG HB2 H 1.402 0.01 2 1275 120 120 ARG HB3 H 1.285 0.01 2 1276 120 120 ARG HD2 H 2.235 0.01 2 1277 120 120 ARG HD3 H 2.095 0.01 2 1278 120 120 ARG HG2 H 0.821 0.01 2 1279 120 120 ARG HG3 H 0.615 0.01 2 1280 120 120 ARG CA C 56.474 0.2 1 1281 120 120 ARG CB C 30.241 0.2 1 1282 120 120 ARG CD C 41.95 0.2 1 1283 120 120 ARG CG C 24.95 0.2 1 1284 120 120 ARG N N 126.776 0.2 1 stop_ save_