data_15895 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structures of apo form PCuA (cis conformation of the peptide bond involving the nitrogen of P14) ; _BMRB_accession_number 15895 _BMRB_flat_file_name bmr15895.str _Entry_type original _Submission_date 2008-07-28 _Accession_date 2008-08-11 _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" 689 "13C chemical shifts" 479 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-27 update BMRB 'update entity/assembly name' 2008-11-14 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15894 'assignment of apo form (trans-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. Chemical 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 . loop_ _Keyword 'copper transfer protein' PCuA stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'apo form PCuA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'apo form PCuA' $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 'apo form PCuA' _Molecular_mass 13222.670 _Mol_thiol_state 'not present' _Details 'The peptide bond involving the nitrogen of Pro14 (G13-P14 amide bond) is cis conformation.' ############################## # 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 15894 "CuA center" 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 % 'natural abundance' 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 % 'natural abundance' 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 . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' '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_R2_12 _Saveframe_category NMR_applied_experiment _Experiment_name '15N R2' _Sample_label $sample_1 save_ save_15N_R1_13 _Saveframe_category NMR_applied_experiment _Experiment_name '15N R1' _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 'apo form PCuA' _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 9.052 0.01 1 33 7 7 TRP HA H 5.164 0.01 1 34 7 7 TRP HB2 H 3.594 0.01 2 35 7 7 TRP HB3 H 3.18 0.01 2 36 7 7 TRP HD1 H 7.028 0.01 1 37 7 7 TRP HE1 H 10.041 0.01 1 38 7 7 TRP HE3 H 7.321 0.01 1 39 7 7 TRP HH2 H 6.704 0.01 1 40 7 7 TRP HZ2 H 6.819 0.01 1 41 7 7 TRP HZ3 H 6.971 0.01 1 42 7 7 TRP C C 171.5 0.2 1 43 7 7 TRP CA C 57.248 0.2 1 44 7 7 TRP CB C 30.622 0.2 1 45 7 7 TRP N N 119.2 0.2 1 46 7 7 TRP NE1 N 129.909 0.2 1 47 8 8 VAL H H 8.931 0.01 1 48 8 8 VAL HA H 4.246 0.01 1 49 8 8 VAL HB H 1.722 0.01 1 50 8 8 VAL HG1 H 0.608 0.01 . 51 8 8 VAL HG2 H 0.58 0.01 . 52 8 8 VAL C C 174.8 0.2 1 53 8 8 VAL CA C 59.656 0.2 1 54 8 8 VAL CB C 32.269 0.2 1 55 8 8 VAL CG1 C 20.55 0.2 2 56 8 8 VAL CG2 C 20.551 0.2 2 57 8 8 VAL N N 119.713 0.2 1 58 9 9 ARG H H 8.656 0.01 1 59 9 9 ARG HA H 4.955 0.01 1 60 9 9 ARG HB2 H 1.992 0.01 2 61 9 9 ARG HB3 H 1.992 0.01 2 62 9 9 ARG HD2 H 3.186 0.01 2 63 9 9 ARG HD3 H 3.368 0.01 2 64 9 9 ARG HG2 H 1.987 0.01 2 65 9 9 ARG HG3 H 1.987 0.01 2 66 9 9 ARG C C 175.4 0.2 1 67 9 9 ARG CA C 55.361 0.2 1 68 9 9 ARG CB C 31.295 0.2 1 69 9 9 ARG CD C 43.155 0.2 1 70 9 9 ARG CG C 25.789 0.2 1 71 10 10 PHE H H 8.359 0.01 1 72 10 10 PHE HA H 3.83 0.01 1 73 10 10 PHE HB2 H 2.749 0.01 2 74 10 10 PHE HB3 H 2.749 0.01 2 75 10 10 PHE HD1 H 7.004 0.01 3 76 10 10 PHE HD2 H 7.004 0.01 3 77 10 10 PHE HE1 H 7.343 0.01 3 78 10 10 PHE HE2 H 7.343 0.01 3 79 10 10 PHE HZ H 7.263 0.01 1 80 10 10 PHE C C 172.4 0.2 1 81 10 10 PHE CA C 58.562 0.2 1 82 10 10 PHE CB C 37.888 0.2 1 83 10 10 PHE N N 127.692 0.2 1 84 11 11 SER H H 6.766 0.01 1 85 11 11 SER HA H 4.558 0.01 1 86 11 11 SER HB2 H 4.029 0.01 2 87 11 11 SER HB3 H 3.432 0.01 2 88 11 11 SER CA C 53.453 0.2 1 89 11 11 SER CB C 65.254 0.2 1 90 11 11 SER N N 120.189 0.2 1 91 12 12 PRO HA H 4.418 0.01 1 92 12 12 PRO HB2 H 2.189 0.01 2 93 12 12 PRO HB3 H 1.988 0.01 2 94 12 12 PRO HD2 H 3.741 0.01 2 95 12 12 PRO HD3 H 3.472 0.01 2 96 12 12 PRO HG2 H 2.009 0.01 2 97 12 12 PRO C C 175.495 0.2 1 98 12 12 PRO CA C 62.269 0.2 1 99 12 12 PRO CB C 30.965 0.2 1 100 12 12 PRO CD C 49.641 0.2 1 101 12 12 PRO CG C 25.561 0.2 1 102 13 13 GLY H H 8.109 0.01 1 103 13 13 GLY HA2 H 4.311 0.01 . 104 13 13 GLY HA3 H 3.48 0.01 2 105 13 13 GLY CA C 42.875 0.2 1 106 13 13 GLY N N 107.457 0.2 1 107 14 14 PRO HA H 4.508 0.01 1 108 14 14 PRO HB2 H 2.237 0.01 2 109 14 14 PRO HD2 H 3.531 0.01 2 110 14 14 PRO HD3 H 3.329 0.01 2 111 14 14 PRO HG2 H 1.843 0.01 2 112 14 14 PRO HG3 H 1.572 0.01 2 113 14 14 PRO C C 173.5 0.2 1 114 14 14 PRO CA C 62.629 0.2 1 115 14 14 PRO CB C 34.085 0.2 1 116 14 14 PRO CD C 49.541 0.2 1 117 14 14 PRO CG C 23.558 0.2 1 118 15 15 ASN H H 8.182 0.01 1 119 15 15 ASN HA H 5.709 0.01 1 120 15 15 ASN HB2 H 2.528 0.01 2 121 15 15 ASN HB3 H 2.747 0.01 2 122 15 15 ASN HD21 H 6.64 0.01 2 123 15 15 ASN HD22 H 7.392 0.01 2 124 15 15 ASN CA C 50.038 0.2 1 125 15 15 ASN CB C 40.936 0.2 1 126 15 15 ASN N N 119.671 0.2 1 127 15 15 ASN ND2 N 112.951 0.2 1 128 16 16 ALA H H 8.909 0.01 1 129 16 16 ALA HA H 4.742 0.01 1 130 16 16 ALA HB H 1.228 0.01 . 131 16 16 ALA C C 173.3 0.2 1 132 16 16 ALA CA C 50.3 0.2 1 133 16 16 ALA CB C 22.044 0.2 1 134 16 16 ALA N N 121.615 0.2 1 135 17 17 ALA H H 8.379 0.01 1 136 17 17 ALA HA H 5.12 0.01 1 137 17 17 ALA HB H 0.943 0.01 . 138 17 17 ALA C C 174 0.2 1 139 17 17 ALA CA C 49.845 0.2 1 140 17 17 ALA CB C 20.984 0.2 1 141 17 17 ALA N N 124.699 0.2 1 142 18 18 ALA H H 8.254 0.01 1 143 18 18 ALA HA H 4.476 0.01 1 144 18 18 ALA HB H 0.849 0.01 . 145 18 18 ALA C C 172.7 0.2 1 146 18 18 ALA CA C 49.117 0.2 1 147 18 18 ALA CB C 22.014 0.2 1 148 18 18 ALA N N 118.914 0.2 1 149 19 19 TYR H H 8.094 0.01 1 150 19 19 TYR HA H 4.306 0.01 1 151 19 19 TYR HB2 H 2.879 0.01 2 152 19 19 TYR HB3 H 1.109 0.01 2 153 19 19 TYR HE1 H 5.863 0.01 3 154 19 19 TYR HE2 H 5.863 0.01 3 155 19 19 TYR C C 173.1 0.2 1 156 19 19 TYR CA C 54.852 0.2 1 157 19 19 TYR CB C 39.842 0.2 1 158 19 19 TYR N N 119.938 0.2 1 159 20 20 LEU H H 8.081 0.01 1 160 20 20 LEU HA H 5.075 0.01 1 161 20 20 LEU HB2 H 1.612 0.01 2 162 20 20 LEU HB3 H 2.283 0.01 2 163 20 20 LEU HD1 H 1.627 0.01 . 164 20 20 LEU HD2 H 0.8 0.01 . 165 20 20 LEU HG H 0.842 0.01 1 166 20 20 LEU C C 174.2 0.2 1 167 20 20 LEU CA C 55.277 0.2 1 168 20 20 LEU CB C 42.004 0.2 1 169 20 20 LEU CD1 C 24.806 0.2 2 170 20 20 LEU CD2 C 27.048 0.2 2 171 20 20 LEU CG C 27.056 0.2 1 172 20 20 LEU N N 114.908 0.2 1 173 21 21 THR H H 8.502 0.01 1 174 21 21 THR HA H 4.925 0.01 1 175 21 21 THR HB H 4.031 0.01 1 176 21 21 THR HG2 H 1.045 0.01 . 177 21 21 THR C C 171.9 0.2 1 178 21 21 THR CA C 61.302 0.2 1 179 21 21 THR CB C 69.104 0.2 1 180 21 21 THR CG2 C 21.095 0.2 1 181 21 21 THR N N 117.994 0.2 1 182 22 22 LEU H H 8.677 0.01 1 183 22 22 LEU HA H 4.762 0.01 1 184 22 22 LEU HB2 H 1.593 0.01 2 185 22 22 LEU HB3 H 1.285 0.01 2 186 22 22 LEU HD1 H 0.856 0.01 . 187 22 22 LEU HD2 H 0.849 0.01 . 188 22 22 LEU HG H 1.486 0.01 1 189 22 22 LEU C C 173.4 0.2 1 190 22 22 LEU CA C 52.712 0.2 1 191 22 22 LEU CB C 44.004 0.2 1 192 22 22 LEU CD1 C 24.718 0.2 2 193 22 22 LEU CD2 C 24.225 0.2 2 194 22 22 LEU N N 128.357 0.2 1 195 23 23 GLU H H 8.468 0.01 1 196 23 23 GLU HA H 4.698 0.01 1 197 23 23 GLU HB2 H 1.883 0.01 2 198 23 23 GLU HB3 H 1.699 0.01 2 199 23 23 GLU HG2 H 2.08 0.01 2 200 23 23 GLU HG3 H 1.9 0.01 2 201 23 23 GLU C C 173.9 0.2 1 202 23 23 GLU CA C 54.084 0.2 1 203 23 23 GLU CB C 31.431 0.2 1 204 23 23 GLU CG C 35.59 0.2 1 205 23 23 GLU N N 123.736 0.2 1 206 24 24 ASN H H 8.305 0.01 1 207 24 24 ASN HA H 5.003 0.01 1 208 24 24 ASN HB2 H 2.041 0.01 2 209 24 24 ASN HB3 H 3.151 0.01 2 210 24 24 ASN HD21 H 7.499 0.01 2 211 24 24 ASN HD22 H 6.443 0.01 2 212 24 24 ASN CA C 47.582 0.2 1 213 24 24 ASN CB C 39.127 0.2 1 214 24 24 ASN N N 116.167 0.2 1 215 24 24 ASN ND2 N 112.617 0.2 1 216 25 25 PRO HA H 4.481 0.01 1 217 25 25 PRO HB2 H 2.107 0.01 2 218 25 25 PRO HB3 H 1.936 0.01 2 219 25 25 PRO HD2 H 3.423 0.01 2 220 25 25 PRO HD3 H 3.658 0.01 2 221 25 25 PRO HG2 H 1.783 0.01 2 222 25 25 PRO HG3 H 1.744 0.01 2 223 25 25 PRO C C 176.2 0.2 1 224 25 25 PRO CA C 61.989 0.2 1 225 25 25 PRO CB C 31.197 0.2 1 226 25 25 PRO CD C 49.325 0.2 1 227 25 25 PRO CG C 25.22 0.2 1 228 26 26 GLY H H 7.468 0.01 1 229 26 26 GLY HA2 H 4.201 0.01 . 230 26 26 GLY HA3 H 3.783 0.01 2 231 26 26 GLY C C 170.9 0.2 1 232 26 26 GLY CA C 43.633 0.2 1 233 26 26 GLY N N 107.395 0.2 1 234 27 27 ASP H H 7.922 0.01 1 235 27 27 ASP HA H 4.512 0.01 1 236 27 27 ASP HB2 H 2.638 0.01 2 237 27 27 ASP HB3 H 2.38 0.01 2 238 27 27 ASP C C 174.7 0.2 1 239 27 27 ASP CA C 53.956 0.2 1 240 27 27 ASP CB C 40.803 0.2 1 241 27 27 ASP N N 112.947 0.2 1 242 28 28 LEU H H 7.499 0.01 1 243 28 28 LEU HA H 4.76 0.01 1 244 28 28 LEU HB2 H 1.448 0.01 2 245 28 28 LEU HB3 H 1.377 0.01 2 246 28 28 LEU HD1 H 0.791 0.01 . 247 28 28 LEU HD2 H 0.805 0.01 . 248 28 28 LEU HG H 1.488 0.01 1 249 28 28 LEU CA C 50.866 0.2 1 250 28 28 LEU CB C 41.602 0.2 1 251 28 28 LEU CD1 C 24.139 0.2 2 252 28 28 LEU CD2 C 22.033 0.2 2 253 28 28 LEU CG C 25.816 0.2 1 254 28 28 LEU N N 120.065 0.2 1 255 29 29 PRO HA H 4.06 0.01 1 256 29 29 PRO HB2 H 1.573 0.01 2 257 29 29 PRO HB3 H 2.1 0.01 2 258 29 29 PRO HD2 H 3.679 0.01 2 259 29 29 PRO HD3 H 3.51 0.01 2 260 29 29 PRO HG2 H 1.966 0.01 2 261 29 29 PRO HG3 H 1.841 0.01 2 262 29 29 PRO CA C 61.962 0.2 1 263 29 29 PRO CB C 31.344 0.2 1 264 29 29 PRO CD C 49.583 0.2 1 265 29 29 PRO CG C 26.594 0.2 1 266 30 30 LEU H H 8.014 0.01 1 267 30 30 LEU HA H 4.594 0.01 1 268 30 30 LEU HB2 H 1.445 0.01 2 269 30 30 LEU HB3 H 1.25 0.01 2 270 30 30 LEU HD1 H 0.397 0.01 . 271 30 30 LEU HD2 H 0.296 0.01 . 272 30 30 LEU HG H 1.281 0.01 1 273 30 30 LEU C C 174.6 0.2 1 274 30 30 LEU CA C 52.119 0.2 1 275 30 30 LEU CB C 44.719 0.2 1 276 30 30 LEU CD1 C 22.848 0.2 2 277 30 30 LEU CD2 C 22.882 0.2 2 278 30 30 LEU N N 123.184 0.2 1 279 31 31 ARG H H 9.149 0.01 1 280 31 31 ARG HA H 4.888 0.01 1 281 31 31 ARG HB2 H 1.523 0.01 2 282 31 31 ARG HB3 H 1.609 0.01 2 283 31 31 ARG HD2 H 2.466 0.01 2 284 31 31 ARG HD3 H 2.15 0.01 2 285 31 31 ARG HG2 H 1.192 0.01 2 286 31 31 ARG HG3 H 1.119 0.01 2 287 31 31 ARG C C 173.2 0.2 1 288 31 31 ARG CA C 54.766 0.2 1 289 31 31 ARG CB C 30.961 0.2 1 290 31 31 ARG CD C 42.048 0.2 1 291 31 31 ARG CG C 27.262 0.2 1 292 31 31 ARG N N 124.971 0.2 1 293 32 32 LEU H H 8.987 0.01 1 294 32 32 LEU HA H 4.15 0.01 1 295 32 32 LEU HB2 H 1.061 0.01 2 296 32 32 LEU HB3 H 1.917 0.01 2 297 32 32 LEU HD1 H 0.558 0.01 . 298 32 32 LEU HD2 H 0.643 0.01 . 299 32 32 LEU HG H 1.277 0.01 1 300 32 32 LEU C C 175.1 0.2 1 301 32 32 LEU CA C 54.102 0.2 1 302 32 32 LEU CB C 42.512 0.2 1 303 32 32 LEU CD1 C 22.756 0.2 2 304 32 32 LEU CD2 C 25.451 0.2 2 305 32 32 LEU CG C 25.702 0.2 1 306 32 32 LEU N N 131.179 0.2 1 307 33 33 VAL H H 8.757 0.01 1 308 33 33 VAL HA H 4.811 0.01 1 309 33 33 VAL HB H 2.395 0.01 1 310 33 33 VAL HG1 H 0.82 0.01 . 311 33 33 VAL HG2 H 0.449 0.01 . 312 33 33 VAL C C 175.3 0.2 1 313 33 33 VAL CA C 59.902 0.2 1 314 33 33 VAL CB C 31.739 0.2 1 315 33 33 VAL CG1 C 20.426 0.2 2 316 33 33 VAL CG2 C 16.816 0.2 2 317 33 33 VAL N N 117.219 0.2 1 318 34 34 GLY H H 7.573 0.01 1 319 34 34 GLY HA2 H 3.866 0.01 . 320 34 34 GLY HA3 H 4.209 0.01 2 321 34 34 GLY C C 168.9 0.2 1 322 34 34 GLY CA C 44.615 0.2 1 323 34 34 GLY N N 107.093 0.2 1 324 35 35 ALA H H 8.478 0.01 1 325 35 35 ALA HA H 5.092 0.01 1 326 35 35 ALA HB H 0.549 0.01 . 327 35 35 ALA C C 173.9 0.2 1 328 35 35 ALA CA C 50.343 0.2 1 329 35 35 ALA CB C 21.491 0.2 1 330 35 35 ALA N N 119.102 0.2 1 331 36 36 ARG H H 8.325 0.01 1 332 36 36 ARG HA H 4.433 0.01 1 333 36 36 ARG HB2 H 1.668 0.01 2 334 36 36 ARG HB3 H 1.668 0.01 2 335 36 36 ARG HD2 H 3.039 0.01 2 336 36 36 ARG HD3 H 3.039 0.01 2 337 36 36 ARG HG2 H 1.432 0.01 2 338 36 36 ARG HG3 H 1.432 0.01 2 339 36 36 ARG C C 172.4 0.2 1 340 36 36 ARG CA C 54.154 0.2 1 341 36 36 ARG CB C 32.805 0.2 1 342 36 36 ARG CD C 42.567 0.2 1 343 36 36 ARG CG C 26.095 0.2 1 344 36 36 ARG N N 114.162 0.2 1 345 37 37 THR H H 8.838 0.01 1 346 37 37 THR HA H 5.1 0.01 1 347 37 37 THR HB H 4.274 0.01 1 348 37 37 THR HG1 H 5.72 0.01 1 349 37 37 THR HG2 H 0.744 0.01 . 350 37 37 THR CA C 56.762 0.2 1 351 37 37 THR CB C 68.917 0.2 1 352 37 37 THR CG2 C 18.863 0.2 1 353 37 37 THR N N 117.408 0.2 1 354 38 38 PRO HA H 4.404 0.01 1 355 38 38 PRO HB2 H 2.315 0.01 2 356 38 38 PRO HB3 H 1.806 0.01 2 357 38 38 PRO HD2 H 3.752 0.01 2 358 38 38 PRO HD3 H 3.859 0.01 2 359 38 38 PRO HG2 H 1.862 0.01 2 360 38 38 PRO HG3 H 1.862 0.01 2 361 38 38 PRO C C 177.2 0.2 1 362 38 38 PRO CA C 62.865 0.2 1 363 38 38 PRO CB C 31.343 0.2 1 364 38 38 PRO CD C 51.323 0.2 1 365 39 39 VAL H H 7.2 0.01 1 366 39 39 VAL HA H 4.151 0.01 1 367 39 39 VAL HB H 2.277 0.01 1 368 39 39 VAL HG1 H 0.757 0.01 . 369 39 39 VAL HG2 H 0.819 0.01 . 370 39 39 VAL C C 173.1 0.2 1 371 39 39 VAL CA C 60.854 0.2 1 372 39 39 VAL CB C 31.538 0.2 1 373 39 39 VAL CG1 C 19.868 0.2 2 374 39 39 VAL CG2 C 19.406 0.2 2 375 39 39 VAL N N 108.511 0.2 1 376 40 40 ALA H H 7.471 0.01 1 377 40 40 ALA HA H 4.888 0.01 1 378 40 40 ALA HB H 0.953 0.01 . 379 40 40 ALA C C 174.3 0.2 1 380 40 40 ALA CA C 49.246 0.2 1 381 40 40 ALA CB C 21.246 0.2 1 382 40 40 ALA N N 122.022 0.2 1 383 41 41 GLU H H 8.127 0.01 1 384 41 41 GLU HA H 3.931 0.01 1 385 41 41 GLU HB2 H 2.089 0.01 2 386 41 41 GLU HB3 H 2.132 0.01 2 387 41 41 GLU HG2 H 2.405 0.01 2 388 41 41 GLU HG3 H 2.266 0.01 2 389 41 41 GLU C C 176.4 0.2 1 390 41 41 GLU CA C 58.54 0.2 1 391 41 41 GLU CB C 29.03 0.2 1 392 41 41 GLU CG C 35.127 0.2 1 393 41 41 GLU N N 122.665 0.2 1 394 42 42 ARG H H 8.064 0.01 1 395 42 42 ARG HA H 4.586 0.01 1 396 42 42 ARG HB2 H 1.757 0.01 2 397 42 42 ARG HB3 H 1.677 0.01 2 398 42 42 ARG HD2 H 3.105 0.01 2 399 42 42 ARG HD3 H 3.105 0.01 2 400 42 42 ARG HG2 H 1.356 0.01 2 401 42 42 ARG HG3 H 1.481 0.01 2 402 42 42 ARG C C 171.8 0.2 1 403 42 42 ARG CA C 54.199 0.2 1 404 42 42 ARG CB C 34.981 0.2 1 405 42 42 ARG CD C 42.302 0.2 1 406 42 42 ARG CG C 26.608 0.2 1 407 42 42 ARG N N 113.801 0.2 1 408 43 43 VAL H H 8.393 0.01 1 409 43 43 VAL HA H 5.001 0.01 1 410 43 43 VAL HB H 1.673 0.01 1 411 43 43 VAL HG1 H 0.569 0.01 . 412 43 43 VAL HG2 H 0.454 0.01 . 413 43 43 VAL C C 174.9 0.2 1 414 43 43 VAL CA C 56.568 0.2 1 415 43 43 VAL CB C 32.363 0.2 1 416 43 43 VAL CG1 C 21.975 0.2 2 417 43 43 VAL CG2 C 21.915 0.2 2 418 43 43 VAL N N 119.964 0.2 1 419 44 44 GLU H H 8.775 0.01 1 420 44 44 GLU HA H 4.741 0.01 1 421 44 44 GLU HB2 H 1.599 0.01 2 422 44 44 GLU HB3 H 1.917 0.01 2 423 44 44 GLU HG2 H 2.054 0.01 2 424 44 44 GLU HG3 H 2.25 0.01 2 425 44 44 GLU C C 174 0.2 1 426 44 44 GLU CA C 52.795 0.2 1 427 44 44 GLU CB C 34.239 0.2 1 428 44 44 GLU CG C 35.56 0.2 1 429 44 44 GLU N N 124.857 0.2 1 430 45 45 LEU H H 8.949 0.01 1 431 45 45 LEU HA H 4.332 0.01 1 432 45 45 LEU HB2 H 1.063 0.01 2 433 45 45 LEU HB3 H 1.673 0.01 2 434 45 45 LEU HD1 H 0.058 0.01 . 435 45 45 LEU HD2 H 0.228 0.01 . 436 45 45 LEU HG H 1.065 0.01 1 437 45 45 LEU C C 173.8 0.2 1 438 45 45 LEU CA C 53.855 0.2 1 439 45 45 LEU CB C 41.949 0.2 1 440 45 45 LEU CD1 C 21.609 0.2 2 441 45 45 LEU CD2 C 23.961 0.2 2 442 45 45 LEU CG C 25.867 0.2 1 443 45 45 LEU N N 127.07 0.2 1 444 46 46 HIS H H 9.013 0.01 1 445 46 46 HIS HA H 5.145 0.01 1 446 46 46 HIS HB2 H 1.715 0.01 2 447 46 46 HIS HB3 H 2.429 0.01 2 448 46 46 HIS HD2 H 6.334 0.01 1 449 46 46 HIS HE1 H 7.494 0.01 1 450 46 46 HIS C C 173.2 0.2 1 451 46 46 HIS CA C 53.542 0.2 1 452 46 46 HIS CB C 34.785 0.2 1 453 46 46 HIS N N 125.998 0.2 1 454 47 47 GLU H H 8.904 0.01 1 455 47 47 GLU HA H 4.502 0.01 1 456 47 47 GLU HB2 H 1.84 0.01 2 457 47 47 GLU HB3 H 1.768 0.01 2 458 47 47 GLU HG2 H 1.986 0.01 2 459 47 47 GLU HG3 H 1.645 0.01 2 460 47 47 GLU C C 174.5 0.2 1 461 47 47 GLU CA C 52.978 0.2 1 462 47 47 GLU CB C 32.317 0.2 1 463 47 47 GLU CG C 34.025 0.2 1 464 47 47 GLU N N 116.66 0.2 1 465 48 48 THR H H 7.778 0.01 1 466 48 48 THR HA H 5.082 0.01 1 467 48 48 THR HB H 3.649 0.01 1 468 48 48 THR HG2 H 1.093 0.01 . 469 48 48 THR C C 172.7 0.2 1 470 48 48 THR CA C 61.335 0.2 1 471 48 48 THR CB C 68.819 0.2 1 472 48 48 THR CG2 C 20.917 0.2 1 473 48 48 THR N N 119.627 0.2 1 474 49 49 PHE H H 8.782 0.01 1 475 49 49 PHE HA H 4.857 0.01 1 476 49 49 PHE HB2 H 2.613 0.01 2 477 49 49 PHE HB3 H 2.919 0.01 2 478 49 49 PHE HD1 H 6.788 0.01 3 479 49 49 PHE HD2 H 6.788 0.01 3 480 49 49 PHE HE1 H 6.884 0.01 3 481 49 49 PHE HE2 H 6.884 0.01 3 482 49 49 PHE HZ H 7.104 0.01 1 483 49 49 PHE C C 171.1 0.2 1 484 49 49 PHE CA C 54.381 0.2 1 485 49 49 PHE CB C 40.629 0.2 1 486 49 49 PHE N N 125.064 0.2 1 487 50 50 MET H H 8.476 0.01 1 488 50 50 MET HA H 4.933 0.01 1 489 50 50 MET HB2 H 1.826 0.01 2 490 50 50 MET HE H 1.853 0.01 . 491 50 50 MET HG2 H 2.329 0.01 2 492 50 50 MET HG3 H 2.402 0.01 2 493 50 50 MET C C 174.6 0.2 1 494 50 50 MET CA C 52.942 0.2 1 495 50 50 MET CB C 33.179 0.2 1 496 50 50 MET CE C 15.721 0.2 1 497 50 50 MET CG C 31.091 0.2 1 498 50 50 MET N N 119.451 0.2 1 499 51 51 ARG H H 8.727 0.01 1 500 51 51 ARG HA H 4.554 0.01 1 501 51 51 ARG HB2 H 1.704 0.01 2 502 51 51 ARG HB3 H 1.675 0.01 2 503 51 51 ARG HD2 H 3.008 0.01 2 504 51 51 ARG HD3 H 3.008 0.01 2 505 51 51 ARG HG2 H 1.435 0.01 2 506 51 51 ARG HG3 H 1.339 0.01 2 507 51 51 ARG C C 173.1 0.2 1 508 51 51 ARG CA C 53.472 0.2 1 509 51 51 ARG CB C 32.491 0.2 1 510 51 51 ARG CD C 42.552 0.2 1 511 51 51 ARG CG C 26.1 0.2 1 512 51 51 ARG N N 123.914 0.2 1 513 52 52 GLU H H 8.501 0.01 1 514 52 52 GLU HA H 4.886 0.01 1 515 52 52 GLU HB2 H 1.685 0.01 2 516 52 52 GLU HB3 H 1.796 0.01 2 517 52 52 GLU HG2 H 1.811 0.01 2 518 52 52 GLU HG3 H 1.906 0.01 2 519 52 52 GLU C C 175.2 0.2 1 520 52 52 GLU CA C 54.56 0.2 1 521 52 52 GLU CB C 30.04 0.2 1 522 52 52 GLU CG C 35.872 0.2 1 523 52 52 GLU N N 122.721 0.2 1 524 53 53 VAL H H 8.881 0.01 1 525 53 53 VAL HA H 4.105 0.01 1 526 53 53 VAL HB H 1.804 0.01 1 527 53 53 VAL HG1 H 0.803 0.01 . 528 53 53 VAL HG2 H 0.723 0.01 . 529 53 53 VAL C C 174.8 0.2 1 530 53 53 VAL CA C 60.797 0.2 1 531 53 53 VAL CB C 33.436 0.2 1 532 53 53 VAL CG1 C 19.622 0.2 2 533 53 53 VAL CG2 C 19.622 0.2 2 534 53 53 VAL N N 126.387 0.2 1 535 54 54 GLU H H 9.397 0.01 1 536 54 54 GLU HA H 3.744 0.01 1 537 54 54 GLU HB2 H 1.849 0.01 2 538 54 54 GLU HB3 H 2.118 0.01 2 539 54 54 GLU HG2 H 2.172 0.01 2 540 54 54 GLU HG3 H 2.124 0.01 2 541 54 54 GLU C C 175.6 0.2 1 542 54 54 GLU CA C 56.265 0.2 1 543 54 54 GLU CB C 26.63 0.2 1 544 54 54 GLU CG C 35.626 0.2 1 545 54 54 GLU N N 127.307 0.2 1 546 55 55 GLY H H 8.513 0.01 1 547 55 55 GLY HA2 H 4.011 0.01 . 548 55 55 GLY HA3 H 3.525 0.01 2 549 55 55 GLY C C 172.9 0.2 1 550 55 55 GLY CA C 44.439 0.2 1 551 55 55 GLY N N 103.967 0.2 1 552 56 56 LYS H H 7.752 0.01 1 553 56 56 LYS HA H 4.516 0.01 1 554 56 56 LYS HB2 H 1.675 0.01 2 555 56 56 LYS HD2 H 1.576 0.01 2 556 56 56 LYS HD3 H 1.576 0.01 2 557 56 56 LYS HE2 H 2.898 0.01 2 558 56 56 LYS HE3 H 2.898 0.01 2 559 56 56 LYS HG2 H 1.562 0.01 2 560 56 56 LYS HG3 H 1.292 0.01 2 561 56 56 LYS C C 174.2 0.2 1 562 56 56 LYS CA C 52.987 0.2 1 563 56 56 LYS CB C 33.669 0.2 1 564 56 56 LYS CD C 28.134 0.2 1 565 56 56 LYS CE C 41.198 0.2 1 566 56 56 LYS CG C 23.639 0.2 1 567 56 56 LYS N N 120.927 0.2 1 568 57 57 LYS H H 8.417 0.01 1 569 57 57 LYS HA H 4.601 0.01 1 570 57 57 LYS HB2 H 1.51 0.01 2 571 57 57 LYS HB3 H 1.65 0.01 2 572 57 57 LYS HD2 H 1.494 0.01 2 573 57 57 LYS HD3 H 1.494 0.01 2 574 57 57 LYS HE2 H 2.826 0.01 2 575 57 57 LYS HE3 H 2.826 0.01 2 576 57 57 LYS HG2 H 1.37 0.01 2 577 57 57 LYS HG3 H 1.203 0.01 2 578 57 57 LYS C C 175.5 0.2 1 579 57 57 LYS CA C 55.128 0.2 1 580 57 57 LYS CB C 31.967 0.2 1 581 57 57 LYS CD C 28.249 0.2 1 582 57 57 LYS CE C 41.225 0.2 1 583 57 57 LYS CG C 24.308 0.2 1 584 57 57 LYS N N 122.209 0.2 1 585 58 58 VAL H H 8.914 0.01 1 586 58 58 VAL HA H 4.208 0.01 1 587 58 58 VAL HB H 1.823 0.01 1 588 58 58 VAL HG1 H 0.69 0.01 . 589 58 58 VAL HG2 H 0.724 0.01 . 590 58 58 VAL C C 173.8 0.2 1 591 58 58 VAL CA C 59.83 0.2 1 592 58 58 VAL CB C 34.136 0.2 1 593 58 58 VAL CG1 C 19.467 0.2 2 594 58 58 VAL CG2 C 19.467 0.2 2 595 58 58 VAL N N 124.087 0.2 1 596 59 59 MET H H 8.453 0.01 1 597 59 59 MET HA H 4.758 0.01 1 598 59 59 MET HB2 H 1.81 0.01 2 599 59 59 MET HB3 H 1.81 0.01 2 600 59 59 MET HE H 2.092 0.01 . 601 59 59 MET HG2 H 2.321 0.01 2 602 59 59 MET HG3 H 2.321 0.01 2 603 59 59 MET C C 175.4 0.2 1 604 59 59 MET CA C 54.268 0.2 1 605 59 59 MET CB C 32.589 0.2 1 606 59 59 MET CE C 16.724 0.2 1 607 59 59 MET CG C 32.05 0.2 1 608 59 59 MET N N 125.201 0.2 1 609 60 60 GLY H H 8.421 0.01 1 610 60 60 GLY HA2 H 4.14 0.01 . 611 60 60 GLY HA3 H 2.836 0.01 2 612 60 60 GLY C C 170.3 0.2 1 613 60 60 GLY CA C 43.15 0.2 1 614 60 60 GLY N N 112.895 0.2 1 615 61 61 MET H H 8.121 0.01 1 616 61 61 MET HA H 5.739 0.01 1 617 61 61 MET HB2 H 2.099 0.01 2 618 61 61 MET HB3 H 1.861 0.01 2 619 61 61 MET HE H 1.851 0.01 . 620 61 61 MET HG2 H 2.635 0.01 2 621 61 61 MET HG3 H 2.634 0.01 2 622 61 61 MET C C 174.6 0.2 1 623 61 61 MET CA C 53.97 0.2 1 624 61 61 MET CB C 35.139 0.2 1 625 61 61 MET CE C 16.798 0.2 1 626 61 61 MET CG C 31.972 0.2 1 627 61 61 MET N N 117.261 0.2 1 628 62 62 ARG H H 8.637 0.01 1 629 62 62 ARG HA H 4.873 0.01 1 630 62 62 ARG HB2 H 1.7 0.01 2 631 62 62 ARG HB3 H 1.751 0.01 2 632 62 62 ARG HD2 H 2.747 0.01 2 633 62 62 ARG HD3 H 2.171 0.01 2 634 62 62 ARG HG2 H 1.423 0.01 2 635 62 62 ARG HG3 H 1.323 0.01 2 636 62 62 ARG CA C 52.178 0.2 1 637 62 62 ARG CB C 29.784 0.2 1 638 62 62 ARG CD C 42.523 0.2 1 639 62 62 ARG CG C 24.67 0.2 1 640 62 62 ARG N N 119.099 0.2 1 641 63 63 PRO HB2 H 1.946 0.01 2 642 63 63 PRO HB3 H 1.629 0.01 2 643 63 63 PRO HD2 H 3.467 0.01 2 644 63 63 PRO HD3 H 3.467 0.01 2 645 63 63 PRO HG2 H 1.876 0.01 2 646 63 63 PRO HG3 H 1.704 0.01 2 647 63 63 PRO CA C 61.358 0.2 1 648 63 63 PRO CB C 31.155 0.2 1 649 63 63 PRO CD C 49.706 0.2 1 650 63 63 PRO CG C 26.284 0.2 1 651 64 64 VAL H H 8.096 0.01 1 652 64 64 VAL HA H 4.574 0.01 1 653 64 64 VAL HB H 1.754 0.01 1 654 64 64 VAL HG1 H 0.694 0.01 . 655 64 64 VAL HG2 H 0.623 0.01 . 656 64 64 VAL CA C 56.761 0.2 1 657 64 64 VAL CB C 33.366 0.2 1 658 64 64 VAL CG1 C 21.087 0.2 2 659 64 64 VAL CG2 C 18.746 0.2 2 660 64 64 VAL N N 117.828 0.2 1 661 65 65 PRO HA H 4.28 0.01 1 662 65 65 PRO HB2 H 2.261 0.01 2 663 65 65 PRO HB3 H 1.924 0.01 2 664 65 65 PRO HD2 H 3.513 0.01 2 665 65 65 PRO HD3 H 3.55 0.01 2 666 65 65 PRO HG2 H 1.915 0.01 2 667 65 65 PRO HG3 H 1.714 0.01 2 668 65 65 PRO CA C 63.729 0.2 1 669 65 65 PRO CB C 31.186 0.2 1 670 65 65 PRO CD C 49.788 0.2 1 671 65 65 PRO CG C 26.27 0.2 1 672 66 66 PHE H H 6.506 0.01 1 673 66 66 PHE HA H 5.004 0.01 1 674 66 66 PHE HB2 H 3.27 0.01 2 675 66 66 PHE HB3 H 2.603 0.01 2 676 66 66 PHE HD1 H 6.688 0.01 3 677 66 66 PHE HD2 H 6.688 0.01 3 678 66 66 PHE HE1 H 7.169 0.01 3 679 66 66 PHE HE2 H 7.169 0.01 3 680 66 66 PHE C C 171.8 0.2 1 681 66 66 PHE CA C 55.054 0.2 1 682 66 66 PHE CB C 39.765 0.2 1 683 66 66 PHE N N 108.252 0.2 1 684 67 67 LEU H H 8.526 0.01 1 685 67 67 LEU HA H 4.295 0.01 1 686 67 67 LEU HB2 H 1.184 0.01 2 687 67 67 LEU HB3 H 0.992 0.01 2 688 67 67 LEU HD1 H 0.116 0.01 . 689 67 67 LEU HD2 H 0.171 0.01 . 690 67 67 LEU HG H 1.068 0.01 1 691 67 67 LEU C C 173.7 0.2 1 692 67 67 LEU CA C 53.196 0.2 1 693 67 67 LEU CB C 45.126 0.2 1 694 67 67 LEU CD1 C 23.999 0.2 2 695 67 67 LEU CD2 C 22.618 0.2 2 696 67 67 LEU CG C 25.533 0.2 1 697 67 67 LEU N N 118.539 0.2 1 698 68 68 GLU H H 8.95 0.01 1 699 68 68 GLU HA H 5.002 0.01 1 700 68 68 GLU HB2 H 1.897 0.01 2 701 68 68 GLU HB3 H 1.831 0.01 2 702 68 68 GLU HG2 H 1.837 0.01 2 703 68 68 GLU HG3 H 2.004 0.01 2 704 68 68 GLU C C 173.9 0.2 1 705 68 68 GLU CA C 54.792 0.2 1 706 68 68 GLU CB C 31.025 0.2 1 707 68 68 GLU CG C 36.973 0.2 1 708 68 68 GLU N N 125.653 0.2 1 709 69 69 VAL H H 9.238 0.01 1 710 69 69 VAL HA H 4.426 0.01 1 711 69 69 VAL HB H 2.051 0.01 1 712 69 69 VAL HG1 H 0.833 0.01 . 713 69 69 VAL HG2 H 0.814 0.01 . 714 69 69 VAL CA C 57.402 0.2 1 715 69 69 VAL CB C 31.551 0.2 1 716 69 69 VAL CG1 C 21.719 0.2 2 717 69 69 VAL CG2 C 19.244 0.2 2 718 69 69 VAL N N 126.535 0.2 1 719 70 70 PRO HA H 4.523 0.01 1 720 70 70 PRO HB2 H 2.336 0.01 2 721 70 70 PRO HB3 H 1.703 0.01 2 722 70 70 PRO HD2 H 3.886 0.01 2 723 70 70 PRO HD3 H 3.429 0.01 2 724 70 70 PRO HG2 H 1.974 0.01 2 725 70 70 PRO HG3 H 1.931 0.01 2 726 70 70 PRO CA C 61.34 0.2 1 727 70 70 PRO CB C 30.05 0.2 1 728 70 70 PRO CD C 50.673 0.2 1 729 70 70 PRO CG C 26.362 0.2 1 730 71 71 PRO HA H 3.902 0.01 1 731 71 71 PRO HB2 H 1.85 0.01 2 732 71 71 PRO HB3 H 1.724 0.01 2 733 71 71 PRO HD2 H 3.295 0.01 2 734 71 71 PRO HD3 H 3.472 0.01 2 735 71 71 PRO HG2 H 1.294 0.01 2 736 71 71 PRO HG3 H 1.962 0.01 2 737 71 71 PRO C C 176.1 0.2 1 738 71 71 PRO CA C 62.715 0.2 1 739 71 71 PRO CB C 31.25 0.2 1 740 71 71 PRO CD C 49.949 0.2 1 741 71 71 PRO CG C 26.76 0.2 1 742 72 72 LYS H H 8.232 0.01 1 743 72 72 LYS HA H 4.023 0.01 1 744 72 72 LYS HB2 H 1.833 0.01 2 745 72 72 LYS HB3 H 1.897 0.01 2 746 72 72 LYS HD2 H 1.453 0.01 2 747 72 72 LYS HD3 H 1.453 0.01 2 748 72 72 LYS HE2 H 2.817 0.01 2 749 72 72 LYS HE3 H 2.817 0.01 2 750 72 72 LYS HG2 H 1.275 0.01 2 751 72 72 LYS HG3 H 1.091 0.01 2 752 72 72 LYS C C 175.6 0.2 1 753 72 72 LYS CA C 56.111 0.2 1 754 72 72 LYS CB C 27.904 0.2 1 755 72 72 LYS CD C 27.577 0.2 1 756 72 72 LYS CE C 41.6 0.2 1 757 72 72 LYS CG C 23.931 0.2 1 758 72 72 LYS N N 120.502 0.2 1 759 73 73 GLY H H 7.924 0.01 1 760 73 73 GLY HA2 H 3.411 0.01 . 761 73 73 GLY HA3 H 4.415 0.01 2 762 73 73 GLY C C 171.4 0.2 1 763 73 73 GLY CA C 43.527 0.2 1 764 73 73 GLY N N 107.136 0.2 1 765 74 74 ARG H H 8.285 0.01 1 766 74 74 ARG HA H 5.256 0.01 1 767 74 74 ARG HB2 H 1.688 0.01 2 768 74 74 ARG HB3 H 1.522 0.01 2 769 74 74 ARG HD2 H 3.04 0.01 2 770 74 74 ARG HD3 H 2.973 0.01 2 771 74 74 ARG HG2 H 1.275 0.01 2 772 74 74 ARG HG3 H 1.365 0.01 2 773 74 74 ARG C C 174.1 0.2 1 774 74 74 ARG CA C 53.805 0.2 1 775 74 74 ARG CB C 32.615 0.2 1 776 74 74 ARG CD C 42.859 0.2 1 777 74 74 ARG CG C 24.761 0.2 1 778 74 74 ARG N N 116.383 0.2 1 779 75 75 VAL H H 8.836 0.01 1 780 75 75 VAL HA H 4.446 0.01 1 781 75 75 VAL HB H 1.852 0.01 1 782 75 75 VAL HG1 H 0.923 0.01 . 783 75 75 VAL HG2 H 0.846 0.01 . 784 75 75 VAL C C 172.3 0.2 1 785 75 75 VAL CA C 60.096 0.2 1 786 75 75 VAL CB C 34.486 0.2 1 787 75 75 VAL CG1 C 20.938 0.2 2 788 75 75 VAL CG2 C 20.587 0.2 2 789 75 75 VAL N N 119.528 0.2 1 790 76 76 GLU H H 8.649 0.01 1 791 76 76 GLU HA H 4.651 0.01 1 792 76 76 GLU HB2 H 1.867 0.01 2 793 76 76 GLU HB3 H 1.813 0.01 2 794 76 76 GLU HG3 H 2.136 0.01 2 795 76 76 GLU C C 173.8 0.2 1 796 76 76 GLU CA C 54.588 0.2 1 797 76 76 GLU CB C 30.219 0.2 1 798 76 76 GLU CG C 35.838 0.2 1 799 76 76 GLU N N 125.052 0.2 1 800 77 77 LEU C C 175.4 0.2 1 801 77 77 LEU CA C 56.188 0.2 1 802 77 77 LEU CB C 39.74 0.2 1 803 77 77 LEU CD1 C 23.667 0.2 2 804 77 77 LEU CD2 C 25.546 0.2 2 805 77 77 LEU CG C 28.634 0.2 1 806 77 77 LEU N N 129.8 0.2 1 807 78 78 LYS HA H 4.592 0.01 1 808 78 78 LYS HB2 H 1.653 0.01 2 809 78 78 LYS HD2 H 1.55 0.01 2 810 78 78 LYS HD3 H 1.55 0.01 2 811 78 78 LYS HE2 H 2.851 0.01 2 812 78 78 LYS HE3 H 2.901 0.01 2 813 78 78 LYS HG2 H 1.385 0.01 2 814 78 78 LYS HG3 H 1.011 0.01 2 815 78 78 LYS CA C 52.793 0.2 1 816 78 78 LYS CB C 32.681 0.2 1 817 78 78 LYS CD C 28.73 0.2 1 818 78 78 LYS CE C 41.3 0.2 1 819 78 78 LYS CG C 21.522 0.2 1 820 78 78 LYS N N 121.496 0.2 1 821 79 79 PRO HA H 3.817 0.01 1 822 79 79 PRO HB2 H 1.638 0.01 2 823 79 79 PRO HB3 H 1.967 0.01 2 824 79 79 PRO HD2 H 3.306 0.01 2 825 79 79 PRO HD3 H 2.222 0.01 2 826 79 79 PRO HG2 H 0.981 0.01 2 827 79 79 PRO HG3 H 0.981 0.01 2 828 79 79 PRO CA C 63.02 0.2 1 829 79 79 PRO CB C 30.307 0.2 1 830 79 79 PRO CD C 49.076 0.2 1 831 79 79 PRO CG C 26.284 0.2 1 832 80 80 GLY HA2 H 4.118 0.01 . 833 80 80 GLY HA3 H 3.484 0.01 2 834 80 80 GLY CA C 44.16 0.2 1 835 81 81 GLY H H 8.17 0.01 1 836 81 81 GLY HA2 H 3.733 0.01 . 837 81 81 GLY HA3 H 4.643 0.01 2 838 81 81 GLY C C 175.9 0.2 1 839 81 81 GLY CA C 43.678 0.2 1 840 81 81 GLY N N 110.532 0.2 1 841 82 82 TYR H H 9.684 0.01 1 842 82 82 TYR HA H 5.318 0.01 1 843 82 82 TYR HB2 H 2.682 0.01 2 844 82 82 TYR HB3 H 2.792 0.01 2 845 82 82 TYR HD1 H 7.096 0.01 3 846 82 82 TYR HD2 H 7.096 0.01 3 847 82 82 TYR HE1 H 6.815 0.01 3 848 82 82 TYR HE2 H 6.815 0.01 3 849 82 82 TYR C C 174 0.2 1 850 82 82 TYR CA C 57.779 0.2 1 851 82 82 TYR CB C 39.055 0.2 1 852 82 82 TYR N N 129.182 0.2 1 853 83 83 HIS H H 8.723 0.01 1 854 83 83 HIS HA H 4.397 0.01 1 855 83 83 HIS HB2 H 3.388 0.01 2 856 83 83 HIS HB3 H 2.63 0.01 2 857 83 83 HIS HD2 H 6.319 0.01 1 858 83 83 HIS HE1 H 7.48 0.01 1 859 83 83 HIS C C 171.5 0.2 1 860 83 83 HIS CA C 55.42 0.2 1 861 83 83 HIS CB C 29.199 0.2 1 862 83 83 HIS N N 111.474 0.2 1 863 84 84 PHE H H 8.092 0.01 1 864 84 84 PHE HA H 5.084 0.01 1 865 84 84 PHE HB2 H 2.367 0.01 2 866 84 84 PHE HB3 H 2.342 0.01 2 867 84 84 PHE HD1 H 6.592 0.01 3 868 84 84 PHE HD2 H 6.592 0.01 3 869 84 84 PHE HE1 H 6.717 0.01 3 870 84 84 PHE HE2 H 6.717 0.01 3 871 84 84 PHE HZ H 6.787 0.01 1 872 84 84 PHE C C 174.9 0.2 1 873 84 84 PHE CA C 56.185 0.2 1 874 84 84 PHE CB C 40.178 0.2 1 875 84 84 PHE N N 115.954 0.2 1 876 85 85 MET H H 8.927 0.01 1 877 85 85 MET HA H 5.046 0.01 1 878 85 85 MET HB2 H 1.388 0.01 2 879 85 85 MET HB3 H 1.18 0.01 2 880 85 85 MET HE H 1.703 0.01 . 881 85 85 MET HG2 H 1.912 0.01 2 882 85 85 MET C C 173.3 0.2 1 883 85 85 MET CA C 52.035 0.2 1 884 85 85 MET CB C 31.114 0.2 1 885 85 85 MET CE C 14.197 0.2 1 886 85 85 MET CG C 35.674 0.2 1 887 85 85 MET N N 119.118 0.2 1 888 86 86 LEU H H 9.558 0.01 1 889 86 86 LEU HA H 4.205 0.01 1 890 86 86 LEU HB2 H 0.99 0.01 2 891 86 86 LEU HB3 H 1.745 0.01 2 892 86 86 LEU HD1 H 0.422 0.01 . 893 86 86 LEU HD2 H 0.491 0.01 . 894 86 86 LEU HG H 1.393 0.01 1 895 86 86 LEU C C 173.8 0.2 1 896 86 86 LEU CA C 54.533 0.2 1 897 86 86 LEU CB C 39.303 0.2 1 898 86 86 LEU CD1 C 24.807 0.2 2 899 86 86 LEU CD2 C 23.459 0.2 2 900 86 86 LEU CG C 28.054 0.2 1 901 86 86 LEU N N 128.193 0.2 1 902 87 87 LEU H H 8.756 0.01 1 903 87 87 LEU HA H 4.741 0.01 1 904 87 87 LEU HB2 H 1.514 0.01 2 905 87 87 LEU HB3 H 1.217 0.01 2 906 87 87 LEU HD1 H 0.564 0.01 . 907 87 87 LEU HD2 H 0.556 0.01 . 908 87 87 LEU C C 176.1 0.2 1 909 87 87 LEU CA C 52.307 0.2 1 910 87 87 LEU CB C 41.925 0.2 1 911 87 87 LEU CD1 C 24.687 0.2 2 912 87 87 LEU CD2 C 22.726 0.2 2 913 87 87 LEU CG C 24.099 0.2 1 914 87 87 LEU N N 123.781 0.2 1 915 88 88 GLY H H 8.029 0.01 1 916 88 88 GLY HA2 H 3.739 0.01 . 917 88 88 GLY HA3 H 3.681 0.01 2 918 88 88 GLY C C 174.9 0.2 1 919 88 88 GLY CA C 46.496 0.2 1 920 88 88 GLY N N 111.721 0.2 1 921 89 89 LEU H H 8.841 0.01 1 922 89 89 LEU HA H 4.429 0.01 1 923 89 89 LEU HB2 H 1.49 0.01 2 924 89 89 LEU HB3 H 1.514 0.01 2 925 89 89 LEU HD1 H 0.589 0.01 . 926 89 89 LEU HD2 H 0.673 0.01 . 927 89 89 LEU HG H 1.525 0.01 1 928 89 89 LEU C C 178.9 0.2 1 929 89 89 LEU CA C 54.802 0.2 1 930 89 89 LEU CB C 41.081 0.2 1 931 89 89 LEU CD1 C 22.301 0.2 2 932 89 89 LEU CD2 C 22.308 0.2 2 933 89 89 LEU CG C 26.331 0.2 1 934 89 89 LEU N N 122.473 0.2 1 935 90 90 LYS H H 8.713 0.01 1 936 90 90 LYS HA H 3.955 0.01 1 937 90 90 LYS HB2 H 1.914 0.01 2 938 90 90 LYS HB3 H 1.354 0.01 2 939 90 90 LYS HD2 H 1.533 0.01 2 940 90 90 LYS HD3 H 1.533 0.01 2 941 90 90 LYS HE2 H 2.71 0.01 2 942 90 90 LYS HE3 H 2.619 0.01 2 943 90 90 LYS HG2 H 1.279 0.01 2 944 90 90 LYS HG3 H 1.279 0.01 2 945 90 90 LYS C C 174.6 0.2 1 946 90 90 LYS CA C 56.361 0.2 1 947 90 90 LYS CB C 32.257 0.2 1 948 90 90 LYS CD C 28.118 0.2 1 949 90 90 LYS CE C 41.348 0.2 1 950 90 90 LYS CG C 25.135 0.2 1 951 90 90 LYS N N 121.799 0.2 1 952 91 91 ARG H H 7.619 0.01 1 953 91 91 ARG HA H 4.589 0.01 1 954 91 91 ARG HB2 H 1.845 0.01 2 955 91 91 ARG HB3 H 1.588 0.01 2 956 91 91 ARG HD2 H 2.983 0.01 2 957 91 91 ARG HD3 H 2.983 0.01 2 958 91 91 ARG HG2 H 1.261 0.01 2 959 91 91 ARG HG3 H 1.261 0.01 2 960 91 91 ARG CA C 52.295 0.2 1 961 91 91 ARG CB C 28.316 0.2 1 962 91 91 ARG CD C 42.531 0.2 1 963 91 91 ARG CG C 24.242 0.2 1 964 91 91 ARG N N 114.947 0.2 1 965 92 92 PRO HA H 4.282 0.01 1 966 92 92 PRO HB2 H 2.255 0.01 2 967 92 92 PRO HB3 H 1.678 0.01 2 968 92 92 PRO HD2 H 3.614 0.01 2 969 92 92 PRO HD3 H 3.632 0.01 2 970 92 92 PRO HG2 H 1.864 0.01 2 971 92 92 PRO HG3 H 1.994 0.01 2 972 92 92 PRO C C 176.8 0.2 1 973 92 92 PRO CA C 61.591 0.2 1 974 92 92 PRO CB C 31.093 0.2 1 975 92 92 PRO CD C 49.406 0.2 1 976 92 92 PRO CG C 23.648 0.2 1 977 93 93 LEU H H 8.358 0.01 1 978 93 93 LEU HA H 4.514 0.01 1 979 93 93 LEU HB2 H 1.688 0.01 2 980 93 93 LEU HB3 H 1.259 0.01 2 981 93 93 LEU HD1 H 0.64 0.01 . 982 93 93 LEU HD2 H 0.623 0.01 . 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 42.646 0.2 1 986 93 93 LEU CD1 C 21.09 0.2 2 987 93 93 LEU CD2 C 25.654 0.2 2 988 93 93 LEU N N 123.43 0.2 1 989 94 94 LYS HE2 H 2.875 0.01 2 990 94 94 LYS HE3 H 2.875 0.01 2 991 94 94 LYS C C 174.8 0.2 1 992 94 94 LYS CD C 28.101 0.2 1 993 94 94 LYS CE C 41.189 0.2 1 994 95 95 ALA H H 8.294 0.01 1 995 95 95 ALA HA H 3.668 0.01 1 996 95 95 ALA HB H 0.909 0.01 . 997 95 95 ALA C C 177.8 0.2 1 998 95 95 ALA CA C 52.628 0.2 1 999 95 95 ALA CB C 15.837 0.2 1 1000 95 95 ALA N N 125.007 0.2 1 1001 96 96 GLY H H 8.934 0.01 1 1002 96 96 GLY HA2 H 4.295 0.01 . 1003 96 96 GLY HA3 H 3.677 0.01 2 1004 96 96 GLY C C 174.2 0.2 1 1005 96 96 GLY CA C 44.109 0.2 1 1006 96 96 GLY N N 112.229 0.2 1 1007 97 97 GLU H H 7.716 0.01 1 1008 97 97 GLU HA H 4.435 0.01 1 1009 97 97 GLU HB2 H 2.244 0.01 2 1010 97 97 GLU HB3 H 1.896 0.01 2 1011 97 97 GLU HG2 H 2.466 0.01 2 1012 97 97 GLU HG3 H 1.987 0.01 2 1013 97 97 GLU C C 173 0.2 1 1014 97 97 GLU CA C 54.941 0.2 1 1015 97 97 GLU CB C 29.86 0.2 1 1016 97 97 GLU CG C 35.967 0.2 1 1017 97 97 GLU N N 119.667 0.2 1 1018 98 98 GLU H H 8.249 0.01 1 1019 98 98 GLU HA H 4.883 0.01 1 1020 98 98 GLU HB2 H 1.684 0.01 2 1021 98 98 GLU HB3 H 1.684 0.01 2 1022 98 98 GLU HG2 H 2.087 0.01 2 1023 98 98 GLU HG3 H 1.883 0.01 2 1024 98 98 GLU C C 175.4 0.2 1 1025 98 98 GLU CA C 54.281 0.2 1 1026 98 98 GLU CB C 31.037 0.2 1 1027 98 98 GLU CG C 35.427 0.2 1 1028 98 98 GLU N N 117.873 0.2 1 1029 99 99 VAL H H 9.233 0.01 1 1030 99 99 VAL HA H 4.064 0.01 1 1031 99 99 VAL HB H 1.731 0.01 1 1032 99 99 VAL HG1 H 0.583 0.01 . 1033 99 99 VAL HG2 H 0.622 0.01 . 1034 99 99 VAL C C 173 0.2 1 1035 99 99 VAL CA C 60.243 0.2 1 1036 99 99 VAL CB C 34.179 0.2 1 1037 99 99 VAL CG1 C 20.264 0.2 2 1038 99 99 VAL CG2 C 20.715 0.2 2 1039 99 99 VAL N N 123.353 0.2 1 1040 100 100 GLU H H 8.522 0.01 1 1041 100 100 GLU HA H 4.711 0.01 1 1042 100 100 GLU HB2 H 1.782 0.01 2 1043 100 100 GLU HB3 H 1.782 0.01 2 1044 100 100 GLU HG2 H 2.063 0.01 2 1045 100 100 GLU HG3 H 2.063 0.01 2 1046 100 100 GLU C C 173.8 0.2 1 1047 100 100 GLU CA C 54.034 0.2 1 1048 100 100 GLU CB C 30.122 0.2 1 1049 100 100 GLU N N 126.306 0.2 1 1050 101 101 LEU H H 9.051 0.01 1 1051 101 101 LEU HA H 4.642 0.01 1 1052 101 101 LEU HB2 H 0.824 0.01 2 1053 101 101 LEU HB3 H 1.271 0.01 2 1054 101 101 LEU HD1 H 0.04 0.01 . 1055 101 101 LEU HD2 H 0.234 0.01 . 1056 101 101 LEU HG H 1.02 0.01 1 1057 101 101 LEU C C 172.9 0.2 1 1058 101 101 LEU CA C 53.335 0.2 1 1059 101 101 LEU CB C 45.044 0.2 1 1060 101 101 LEU CD1 C 24.713 0.2 2 1061 101 101 LEU CD2 C 23.857 0.2 2 1062 101 101 LEU CG C 26.289 0.2 1 1063 101 101 LEU N N 127.385 0.2 1 1064 102 102 ASP H H 8.775 0.01 1 1065 102 102 ASP HA H 5.002 0.01 1 1066 102 102 ASP HB2 H 2.408 0.01 2 1067 102 102 ASP HB3 H 2.043 0.01 2 1068 102 102 ASP C C 174.3 0.2 1 1069 102 102 ASP CA C 51.941 0.2 1 1070 102 102 ASP CB C 40.066 0.2 1 1071 102 102 ASP N N 124.117 0.2 1 1072 103 103 LEU H H 9.178 0.01 1 1073 103 103 LEU HA H 4.13 0.01 1 1074 103 103 LEU HB2 H 1.95 0.01 2 1075 103 103 LEU HB3 H 0.939 0.01 2 1076 103 103 LEU HD1 H 0.82 0.01 . 1077 103 103 LEU HD2 H 0.566 0.01 . 1078 103 103 LEU HG H 1.679 0.01 1 1079 103 103 LEU C C 173.8 0.2 1 1080 103 103 LEU CA C 53.611 0.2 1 1081 103 103 LEU CB C 41.476 0.2 1 1082 103 103 LEU CD1 C 24.832 0.2 2 1083 103 103 LEU CD2 C 23.407 0.2 2 1084 103 103 LEU CG C 26.461 0.2 1 1085 104 104 LEU H H 7.973 0.01 1 1086 104 104 LEU HA H 4.635 0.01 1 1087 104 104 LEU HB2 H 1.053 0.01 2 1088 104 104 LEU HB3 H 1.188 0.01 2 1089 104 104 LEU HD1 H 0.544 0.01 . 1090 104 104 LEU HD2 H 0.559 0.01 . 1091 104 104 LEU HG H 1.255 0.01 1 1092 104 104 LEU C C 174.4 0.2 1 1093 104 104 LEU CA C 53.03 0.2 1 1094 104 104 LEU CB C 41.304 0.2 1 1095 104 104 LEU CD1 C 23.956 0.2 2 1096 104 104 LEU CD2 C 23.074 0.2 2 1097 104 104 LEU CG C 26.087 0.2 1 1098 104 104 LEU N N 120.84 0.2 1 1099 105 105 PHE H H 8.329 0.01 1 1100 105 105 PHE HA H 5.449 0.01 1 1101 105 105 PHE HB2 H 3.187 0.01 2 1102 105 105 PHE HB3 H 2.734 0.01 2 1103 105 105 PHE HD1 H 6.929 0.01 3 1104 105 105 PHE HD2 H 6.929 0.01 3 1105 105 105 PHE HE1 H 6.956 0.01 3 1106 105 105 PHE HE2 H 6.956 0.01 3 1107 105 105 PHE C C 176.2 0.2 1 1108 105 105 PHE CA C 54.758 0.2 1 1109 105 105 PHE CB C 40.471 0.2 1 1110 105 105 PHE N N 119.872 0.2 1 1111 106 106 ALA H H 8.839 0.01 1 1112 106 106 ALA HA H 4.151 0.01 1 1113 106 106 ALA HB H 1.341 0.01 . 1114 106 106 ALA CA C 52.654 0.2 1 1115 106 106 ALA CB C 17.751 0.2 1 1116 106 106 ALA N N 125.04 0.2 1 1117 107 107 GLY HA2 H 4.214 0.01 . 1118 107 107 GLY HA3 H 3.679 0.01 2 1119 107 107 GLY CA C 44.403 0.2 1 1120 108 108 GLY H H 7.939 0.01 1 1121 108 108 GLY HA2 H 3.679 0.01 . 1122 108 108 GLY HA3 H 4.211 0.01 2 1123 108 108 GLY C C 173.5 0.2 1 1124 108 108 GLY CA C 44.702 0.2 1 1125 108 108 GLY N N 106.742 0.2 1 1126 109 109 LYS H H 7.374 0.01 1 1127 109 109 LYS HA H 4.232 0.01 1 1128 109 109 LYS HB2 H 1.59 0.01 2 1129 109 109 LYS HB3 H 1.677 0.01 2 1130 109 109 LYS HD2 H 1.289 0.01 2 1131 109 109 LYS HD3 H 1.376 0.01 2 1132 109 109 LYS HE2 H 2.633 0.01 2 1133 109 109 LYS HE3 H 2.73 0.01 2 1134 109 109 LYS HG2 H 1.097 0.01 2 1135 109 109 LYS HG3 H 1.33 0.01 2 1136 109 109 LYS C C 174.1 0.2 1 1137 109 109 LYS CA C 55.921 0.2 1 1138 109 109 LYS CB C 32.315 0.2 1 1139 109 109 LYS CD C 27.955 0.2 1 1140 109 109 LYS CE C 40.978 0.2 1 1141 109 109 LYS CG C 23.893 0.2 1 1142 109 109 LYS N N 121.725 0.2 1 1143 110 110 VAL H H 8.21 0.01 1 1144 110 110 VAL HA H 5.188 0.01 1 1145 110 110 VAL HB H 1.773 0.01 1 1146 110 110 VAL HG1 H 0.796 0.01 . 1147 110 110 VAL HG2 H 0.677 0.01 . 1148 110 110 VAL C C 175.2 0.2 1 1149 110 110 VAL CA C 59.695 0.2 1 1150 110 110 VAL CB C 34.318 0.2 1 1151 110 110 VAL CG1 C 19.982 0.2 2 1152 110 110 VAL CG2 C 19.983 0.2 2 1153 110 110 VAL N N 124.288 0.2 1 1154 111 111 LEU H H 8.941 0.01 1 1155 111 111 LEU HA H 4.747 0.01 1 1156 111 111 LEU HB2 H 1.742 0.01 2 1157 111 111 LEU HB3 H 1.44 0.01 2 1158 111 111 LEU HD1 H 0.79 0.01 . 1159 111 111 LEU HD2 H 0.786 0.01 . 1160 111 111 LEU HG H 1.402 0.01 1 1161 111 111 LEU C C 173.4 0.2 1 1162 111 111 LEU CA C 52.762 0.2 1 1163 111 111 LEU CB C 45.692 0.2 1 1164 111 111 LEU CD2 C 23.115 0.2 2 1165 111 111 LEU CG C 26.278 0.2 1 1166 111 111 LEU N N 128.766 0.2 1 1167 112 112 LYS H H 8.6 0.01 1 1168 112 112 LYS HA H 4.969 0.01 1 1169 112 112 LYS HB2 H 1.642 0.01 2 1170 112 112 LYS HB3 H 1.572 0.01 2 1171 112 112 LYS HD2 H 1.506 0.01 2 1172 112 112 LYS HD3 H 1.506 0.01 2 1173 112 112 LYS HE2 H 2.792 0.01 2 1174 112 112 LYS HE3 H 2.83 0.01 2 1175 112 112 LYS HG2 H 1.192 0.01 2 1176 112 112 LYS HG3 H 1.31 0.01 2 1177 112 112 LYS C C 175.3 0.2 1 1178 112 112 LYS CA C 55.419 0.2 1 1179 112 112 LYS CB C 31.494 0.2 1 1180 112 112 LYS CD C 27.699 0.2 1 1181 112 112 LYS CE C 39.679 0.2 1 1182 112 112 LYS CG C 22.858 0.2 1 1183 112 112 LYS N N 127.436 0.2 1 1184 113 113 VAL H H 9.182 0.01 1 1185 113 113 VAL HA H 4.683 0.01 1 1186 113 113 VAL HB H 2.021 0.01 1 1187 113 113 VAL HG1 H 0.849 0.01 . 1188 113 113 VAL HG2 H 0.802 0.01 . 1189 113 113 VAL C C 172.4 0.2 1 1190 113 113 VAL CA C 58.68 0.2 1 1191 113 113 VAL CB C 34.385 0.2 1 1192 113 113 VAL CG1 C 20.343 0.2 2 1193 113 113 VAL CG2 C 19.548 0.2 2 1194 113 113 VAL N N 123.023 0.2 1 1195 114 114 VAL H H 8.097 0.01 1 1196 114 114 VAL HA H 4.692 0.01 1 1197 114 114 VAL HB H 1.758 0.01 1 1198 114 114 VAL HG1 H 0.648 0.01 . 1199 114 114 VAL HG2 H 0.751 0.01 . 1200 114 114 VAL C C 174.5 0.2 1 1201 114 114 VAL CA C 60.28 0.2 1 1202 114 114 VAL CB C 32.347 0.2 1 1203 114 114 VAL CG1 C 20.948 0.2 2 1204 114 114 VAL CG2 C 19.902 0.2 2 1205 114 114 VAL N N 122.527 0.2 1 1206 115 115 LEU H H 9.009 0.01 1 1207 115 115 LEU HA H 5.019 0.01 1 1208 115 115 LEU HB2 H 1.548 0.01 2 1209 115 115 LEU HB3 H 1.082 0.01 2 1210 115 115 LEU HD1 H 0.743 0.01 . 1211 115 115 LEU HD2 H 0.573 0.01 . 1212 115 115 LEU HG H 1.414 0.01 1 1213 115 115 LEU CA C 49.721 0.2 1 1214 115 115 LEU CB C 44.567 0.2 1 1215 115 115 LEU CD1 C 22.003 0.2 2 1216 115 115 LEU CD2 C 25.116 0.2 2 1217 115 115 LEU CG C 25.503 0.2 1 1218 115 115 LEU N N 126.01 0.2 1 1219 116 116 PRO HA H 4.951 0.01 1 1220 116 116 PRO HB2 H 2.187 0.01 2 1221 116 116 PRO HB3 H 1.931 0.01 2 1222 116 116 PRO HD2 H 4.146 0.01 2 1223 116 116 PRO HD3 H 3.662 0.01 2 1224 116 116 PRO HG2 H 2.373 0.01 2 1225 116 116 PRO HG3 H 2.104 0.01 2 1226 116 116 PRO C C 175.5 0.2 1 1227 116 116 PRO CA C 60.819 0.2 1 1228 116 116 PRO CB C 31.333 0.2 1 1229 116 116 PRO CD C 49.718 0.2 1 1230 116 116 PRO CG C 26.388 0.2 1 1231 117 117 VAL H H 8.504 0.01 1 1232 117 117 VAL HA H 4.945 0.01 1 1233 117 117 VAL HB H 2.225 0.01 1 1234 117 117 VAL HG1 H 0.781 0.01 . 1235 117 117 VAL HG2 H 0.786 0.01 . 1236 117 117 VAL C C 176.4 0.2 1 1237 117 117 VAL CA C 60.134 0.2 1 1238 117 117 VAL CB C 30.164 0.2 1 1239 117 117 VAL CG1 C 21.384 0.2 2 1240 117 117 VAL CG2 C 21.678 0.2 2 1241 117 117 VAL N N 121.306 0.2 1 1242 118 118 GLU H H 9.406 0.01 1 1243 118 118 GLU HA H 4.857 0.01 1 1244 118 118 GLU HB2 H 1.809 0.01 2 1245 118 118 GLU HB3 H 1.809 0.01 2 1246 118 118 GLU HG2 H 2.179 0.01 2 1247 118 118 GLU HG3 H 2.179 0.01 2 1248 118 118 GLU C C 174.7 0.2 1 1249 118 118 GLU CA C 54.067 0.2 1 1250 118 118 GLU CB C 33.37 0.2 1 1251 118 118 GLU CG C 35.291 0.2 1 1252 118 118 GLU N N 126.962 0.2 1 1253 119 119 ALA H H 9.062 0.01 1 1254 119 119 ALA HA H 4.847 0.01 1 1255 119 119 ALA HB H 1.109 0.01 . 1256 119 119 ALA C C 174.4 0.2 1 1257 119 119 ALA CA C 50 0.2 1 1258 119 119 ALA CB C 16.036 0.2 1 1259 119 119 ALA N N 129.79 0.2 1 1260 120 120 ARG H H 7.88 0.01 1 1261 120 120 ARG HA H 4.094 0.01 1 1262 120 120 ARG HB2 H 1.402 0.01 2 1263 120 120 ARG HB3 H 1.285 0.01 2 1264 120 120 ARG HD2 H 2.235 0.01 2 1265 120 120 ARG HD3 H 2.095 0.01 2 1266 120 120 ARG HG2 H 0.821 0.01 2 1267 120 120 ARG HG3 H 0.615 0.01 2 1268 120 120 ARG CA C 56.474 0.2 1 1269 120 120 ARG CB C 30.241 0.2 1 1270 120 120 ARG CD C 41.95 0.2 1 1271 120 120 ARG CG C 24.95 0.2 1 1272 120 120 ARG N N 126.776 0.2 1 stop_ save_