data_15896 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structures of copper loaded form PCuA (trans conformation of the peptide bond involving the nitrogen of P14) ; _BMRB_accession_number 15896 _BMRB_flat_file_name bmr15896.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" 688 "13C chemical shifts" 505 "15N chemical shifts" 107 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)' 15895 'assignment of apo form (cis-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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'copper loaded form PCuA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PCuA $entity_1 'COPPER (II) ION' $CU 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PCuA _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 15894 "CuA center" 100.00 120 100.00 100.00 3.66e-76 BMRB 15895 "apo form 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_ ############# # Ligands # ############# save_CU _Saveframe_category ligand _Mol_type non-polymer _Name_common "CU (COPPER (II) ION)" _BMRB_code . _PDB_code CU _Molecular_mass 63.546 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 18:28:40 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CU CU CU N 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . 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_1 '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_1 '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_1 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_1 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 'data analysis' 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_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 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 4.422 0.01 1 2 2 2 SER HB2 H 3.677 0.01 2 3 2 2 SER HB3 H 3.677 0.01 2 4 2 2 SER CA C 57.394 0.2 1 5 2 2 SER CB C 63.157 0.2 1 6 3 3 PHE H H 8.357 0.01 1 7 3 3 PHE HA H 4.758 0.01 1 8 3 3 PHE HB2 H 3.164 0.01 2 9 3 3 PHE HB3 H 2.999 0.01 2 10 3 3 PHE HD1 H 7.247 0.01 3 11 3 3 PHE HD2 H 7.247 0.01 3 12 3 3 PHE C C 174.603 0.2 1 13 3 3 PHE CA C 56.757 0.2 1 14 3 3 PHE CB C 39.006 0.2 1 15 3 3 PHE N N 121.52 0.2 1 16 4 4 THR H H 8.11 0.01 1 17 4 4 THR HA H 4.519 0.01 1 18 4 4 THR HB H 4.118 0.01 1 19 4 4 THR HG2 H 1.137 0.01 . 20 4 4 THR C C 173.01 0.2 1 21 4 4 THR CA C 60.693 0.2 1 22 4 4 THR CB C 69.625 0.2 1 23 4 4 THR CG2 C 20.863 0.2 1 24 4 4 THR N N 115.356 0.2 1 25 5 5 GLU H H 8.293 0.01 1 26 5 5 GLU C C 174.957 0.2 1 27 5 5 GLU CA C 54.562 0.2 1 28 5 5 GLU CB C 29.144 0.2 1 29 5 5 GLU N N 121.362 0.2 1 30 6 6 GLY H H 8.119 0.01 1 31 6 6 GLY HA2 H 4.563 0.01 . 32 6 6 GLY HA3 H 4.494 0.01 2 33 6 6 GLY C C 171.696 0.2 1 34 6 6 GLY CA C 45.814 0.2 1 35 6 6 GLY N N 109.428 0.2 1 36 7 7 TRP H H 9.022 0.01 1 37 7 7 TRP HA H 5.148 0.01 1 38 7 7 TRP HB2 H 3.608 0.01 2 39 7 7 TRP HB3 H 3.219 0.01 2 40 7 7 TRP HD1 H 7.103 0.01 1 41 7 7 TRP HE1 H 10.038 0.01 1 42 7 7 TRP HE3 H 7.364 0.01 1 43 7 7 TRP HH2 H 6.697 0.01 1 44 7 7 TRP HZ2 H 6.898 0.01 1 45 7 7 TRP HZ3 H 6.959 0.01 1 46 7 7 TRP C C 171.497 0.2 1 47 7 7 TRP CA C 57.219 0.2 1 48 7 7 TRP CB C 30.759 0.2 1 49 7 7 TRP CD1 C 126.597 0.2 1 50 7 7 TRP CE3 C 120.525 0.2 1 51 7 7 TRP N N 119.256 0.2 1 52 7 7 TRP NE1 N 129.951 0.2 1 53 8 8 VAL H H 9.057 0.01 1 54 8 8 VAL HA H 4.149 0.01 1 55 8 8 VAL HB H 1.781 0.01 1 56 8 8 VAL HG1 H 0.632 0.01 . 57 8 8 VAL HG2 H 0.605 0.01 . 58 8 8 VAL C C 174.76 0.2 1 59 8 8 VAL CA C 59.868 0.2 1 60 8 8 VAL CB C 32.663 0.2 1 61 8 8 VAL CG1 C 20.22 0.2 2 62 8 8 VAL CG2 C 20.497 0.2 2 63 8 8 VAL N N 119.94 0.2 1 64 9 9 ARG H H 8.529 0.01 1 65 9 9 ARG HA H 5.043 0.01 1 66 9 9 ARG HB2 H 2.17 0.01 2 67 9 9 ARG HB3 H 2.17 0.01 2 68 9 9 ARG HD2 H 3.202 0.01 2 69 9 9 ARG HD3 H 3.379 0.01 2 70 9 9 ARG HG2 H 1.98 0.01 2 71 9 9 ARG HG3 H 1.98 0.01 2 72 9 9 ARG C C 175.358 0.2 1 73 9 9 ARG CA C 55.604 0.2 1 74 9 9 ARG CB C 30.882 0.2 1 75 9 9 ARG CD C 43.425 0.2 1 76 9 9 ARG CG C 25.374 0.2 1 77 9 9 ARG N N 129.62 0.2 1 78 10 10 PHE H H 8.547 0.01 1 79 10 10 PHE HA H 4.153 0.01 1 80 10 10 PHE HB2 H 2.685 0.01 2 81 10 10 PHE HB3 H 2.734 0.01 2 82 10 10 PHE HD1 H 6.929 0.01 3 83 10 10 PHE HD2 H 6.929 0.01 3 84 10 10 PHE HE1 H 7.095 0.01 3 85 10 10 PHE HE2 H 7.095 0.01 3 86 10 10 PHE C C 172.391 0.2 1 87 10 10 PHE CA C 58.203 0.2 1 88 10 10 PHE CB C 38.567 0.2 1 89 10 10 PHE CD1 C 130.226 0.2 3 90 10 10 PHE N N 128.991 0.2 1 91 11 11 SER H H 7.144 0.01 1 92 11 11 SER HA H 4.413 0.01 1 93 11 11 SER HB2 H 3.748 0.01 2 94 11 11 SER HB3 H 3.522 0.01 2 95 11 11 SER C C 175.9 0.2 1 96 11 11 SER CA C 54.207 0.2 1 97 11 11 SER CB C 64.423 0.2 1 98 11 11 SER N N 121.909 0.2 1 99 12 12 PRO HA H 4.439 0.01 1 100 12 12 PRO HB2 H 2.166 0.01 2 101 12 12 PRO HB3 H 1.955 0.01 2 102 12 12 PRO HD2 H 3.523 0.01 2 103 12 12 PRO HD3 H 3.523 0.01 2 104 12 12 PRO HG2 H 1.898 0.01 2 105 12 12 PRO HG3 H 1.898 0.01 2 106 12 12 PRO C C 176.3 0.2 1 107 12 12 PRO CA C 62.354 0.2 1 108 12 12 PRO CB C 31.175 0.2 1 109 12 12 PRO CD C 49.896 0.2 1 110 12 12 PRO CG C 25.49 0.2 1 111 13 13 GLY H H 7.983 0.01 1 112 13 13 GLY HA2 H 4.416 0.01 . 113 13 13 GLY HA3 H 3.579 0.01 2 114 13 13 GLY CA C 43.758 0.2 1 115 13 13 GLY N N 110.053 0.2 1 116 14 14 PRO HA H 4.426 0.01 1 117 14 14 PRO HB2 H 2.136 0.01 2 118 14 14 PRO HB3 H 1.975 0.01 2 119 14 14 PRO HD2 H 3.347 0.01 2 120 14 14 PRO HD3 H 3.594 0.01 2 121 14 14 PRO HG2 H 1.947 0.01 2 122 14 14 PRO HG3 H 1.635 0.01 2 123 14 14 PRO C C 175.5 0.2 1 124 14 14 PRO CA C 63.414 0.2 1 125 14 14 PRO CB C 31.708 0.2 1 126 14 14 PRO CD C 49.596 0.2 1 127 14 14 PRO CG C 29.394 0.2 1 128 15 15 ASN H H 7.523 0.01 1 129 15 15 ASN HA H 5.703 0.01 1 130 15 15 ASN HB2 H 2.497 0.01 2 131 15 15 ASN HB3 H 2.538 0.01 2 132 15 15 ASN HD21 H 7.481 0.01 2 133 15 15 ASN HD22 H 6.69 0.01 2 134 15 15 ASN CA C 49.925 0.2 1 135 15 15 ASN CB C 41.276 0.2 1 136 15 15 ASN N N 115.113 0.2 1 137 15 15 ASN ND2 N 113.559 0.2 1 138 16 16 ALA H H 9.107 0.01 1 139 16 16 ALA HA H 4.813 0.01 1 140 16 16 ALA HB H 1.246 0.01 . 141 16 16 ALA C C 173.265 0.2 1 142 16 16 ALA CA C 50.252 0.2 1 143 16 16 ALA CB C 22.22 0.2 1 144 16 16 ALA N N 121.82 0.2 1 145 17 17 ALA H H 8.455 0.01 1 146 17 17 ALA HA H 5.269 0.01 1 147 17 17 ALA HB H 0.852 0.01 . 148 17 17 ALA C C 174.048 0.2 1 149 17 17 ALA CA C 49.571 0.2 1 150 17 17 ALA CB C 21.69 0.2 1 151 17 17 ALA N N 123.754 0.2 1 152 18 18 ALA H H 8.422 0.01 1 153 18 18 ALA HA H 4.501 0.01 1 154 18 18 ALA HB H 0.877 0.01 . 155 18 18 ALA C C 172.655 0.2 1 156 18 18 ALA CA C 48.854 0.2 1 157 18 18 ALA CB C 22.019 0.2 1 158 18 18 ALA N N 119.056 0.2 1 159 19 19 TYR H H 8.189 0.01 1 160 19 19 TYR HA H 4.308 0.01 1 161 19 19 TYR HB2 H 2.929 0.01 2 162 19 19 TYR HB3 H 1.164 0.01 2 163 19 19 TYR HE1 H 5.887 0.01 3 164 19 19 TYR HE2 H 5.887 0.01 3 165 19 19 TYR C C 173.09 0.2 1 166 19 19 TYR CA C 55.378 0.2 1 167 19 19 TYR CB C 39.888 0.2 1 168 19 19 TYR CE1 C 115.347 0.2 3 169 19 19 TYR N N 120.4 0.2 1 170 20 20 LEU H H 8.056 0.01 1 171 20 20 LEU HA H 4.989 0.01 1 172 20 20 LEU HB2 H 1.661 0.01 2 173 20 20 LEU HB3 H 2.227 0.01 2 174 20 20 LEU HD1 H 1.653 0.01 . 175 20 20 LEU HD2 H 1.612 0.01 . 176 20 20 LEU HG H 0.838 0.01 1 177 20 20 LEU C C 174.152 0.2 1 178 20 20 LEU CA C 55.086 0.2 1 179 20 20 LEU CB C 42.666 0.2 1 180 20 20 LEU CD1 C 24.644 0.2 2 181 20 20 LEU CD2 C 25.523 0.2 2 182 20 20 LEU CG C 27.074 0.2 1 183 20 20 LEU N N 115.513 0.2 1 184 21 21 THR H H 8.495 0.01 1 185 21 21 THR HA H 4.949 0.01 1 186 21 21 THR HB H 4.012 0.01 1 187 21 21 THR HG2 H 1.034 0.01 . 188 21 21 THR C C 171.865 0.2 1 189 21 21 THR CA C 61.481 0.2 1 190 21 21 THR CB C 69.106 0.2 1 191 21 21 THR CG2 C 21.106 0.2 1 192 21 21 THR N N 118.731 0.2 1 193 22 22 LEU H H 8.698 0.01 1 194 22 22 LEU HA H 4.771 0.01 1 195 22 22 LEU HB2 H 1.574 0.01 2 196 22 22 LEU HB3 H 1.35 0.01 2 197 22 22 LEU HD1 H 0.844 0.01 . 198 22 22 LEU HD2 H 0.869 0.01 . 199 22 22 LEU HG H 1.506 0.01 1 200 22 22 LEU C C 173.439 0.2 1 201 22 22 LEU CA C 52.758 0.2 1 202 22 22 LEU CB C 43.751 0.2 1 203 22 22 LEU CD1 C 25.09 0.2 2 204 22 22 LEU CD2 C 24.27 0.2 2 205 22 22 LEU CG C 25.872 0.2 1 206 22 22 LEU N N 128.471 0.2 1 207 23 23 GLU H H 8.421 0.01 1 208 23 23 GLU HA H 4.74 0.01 1 209 23 23 GLU HB2 H 1.877 0.01 2 210 23 23 GLU HB3 H 1.676 0.01 2 211 23 23 GLU HG2 H 2.059 0.01 2 212 23 23 GLU HG3 H 1.925 0.01 2 213 23 23 GLU C C 173.851 0.2 1 214 23 23 GLU CA C 54.093 0.2 1 215 23 23 GLU CB C 31.548 0.2 1 216 23 23 GLU CG C 35.775 0.2 1 217 23 23 GLU N N 123.41 0.2 1 218 24 24 ASN H H 8.319 0.01 1 219 24 24 ASN HA H 5.059 0.01 1 220 24 24 ASN HB2 H 2.116 0.01 2 221 24 24 ASN HB3 H 3.194 0.01 2 222 24 24 ASN HD21 H 7.499 0.01 2 223 24 24 ASN HD22 H 6.442 0.01 2 224 24 24 ASN C C 175.9 0.2 1 225 24 24 ASN CA C 47.644 0.2 1 226 24 24 ASN CB C 39.341 0.2 1 227 24 24 ASN N N 116.647 0.2 1 228 24 24 ASN ND2 N 112.346 0.2 1 229 25 25 PRO HA H 4.509 0.01 1 230 25 25 PRO HB2 H 2.127 0.01 2 231 25 25 PRO HB3 H 1.963 0.01 2 232 25 25 PRO HD2 H 3.525 0.01 2 233 25 25 PRO HD3 H 3.702 0.01 2 234 25 25 PRO HG2 H 1.776 0.01 2 235 25 25 PRO HG3 H 1.776 0.01 2 236 25 25 PRO C C 174.5 0.2 1 237 25 25 PRO CA C 62.116 0.2 1 238 25 25 PRO CB C 31.206 0.2 1 239 25 25 PRO CD C 49.332 0.2 1 240 25 25 PRO CG C 25.203 0.2 1 241 26 26 GLY H H 7.559 0.01 1 242 26 26 GLY HA2 H 4.236 0.01 . 243 26 26 GLY HA3 H 3.81 0.01 2 244 26 26 GLY C C 170.917 0.2 1 245 26 26 GLY CA C 43.632 0.2 1 246 26 26 GLY N N 107.617 0.2 1 247 27 27 ASP H H 7.929 0.01 1 248 27 27 ASP HA H 4.542 0.01 1 249 27 27 ASP HB2 H 2.67 0.01 2 250 27 27 ASP HB3 H 2.401 0.01 2 251 27 27 ASP C C 174.728 0.2 1 252 27 27 ASP CA C 53.951 0.2 1 253 27 27 ASP CB C 41.052 0.2 1 254 27 27 ASP N N 112.954 0.2 1 255 28 28 LEU H H 7.497 0.01 1 256 28 28 LEU HA H 4.788 0.01 1 257 28 28 LEU HB2 H 1.475 0.01 2 258 28 28 LEU HB3 H 1.392 0.01 2 259 28 28 LEU HD1 H 0.823 0.01 . 260 28 28 LEU HD2 H 0.845 0.01 . 261 28 28 LEU HG H 1.522 0.01 1 262 28 28 LEU C C 173.5 0.2 1 263 28 28 LEU CA C 50.801 0.2 1 264 28 28 LEU CB C 41.924 0.2 1 265 28 28 LEU CD1 C 24.062 0.2 2 266 28 28 LEU CD2 C 22.013 0.2 2 267 28 28 LEU CG C 26.013 0.2 1 268 28 28 LEU N N 119.95 0.2 1 269 29 29 PRO HA H 4.094 0.01 1 270 29 29 PRO HB2 H 1.598 0.01 2 271 29 29 PRO HB3 H 2.12 0.01 2 272 29 29 PRO HD2 H 3.692 0.01 2 273 29 29 PRO HD3 H 3.692 0.01 2 274 29 29 PRO HG2 H 1.979 0.01 2 275 29 29 PRO HG3 H 1.861 0.01 2 276 29 29 PRO C C 176.5 0.2 1 277 29 29 PRO CA C 62.036 0.2 1 278 29 29 PRO CB C 31.268 0.2 1 279 29 29 PRO CD C 49.682 0.2 1 280 29 29 PRO CG C 26.474 0.2 1 281 30 30 LEU H H 8.027 0.01 1 282 30 30 LEU HA H 4.643 0.01 1 283 30 30 LEU HB2 H 1.466 0.01 2 284 30 30 LEU HB3 H 1.328 0.01 2 285 30 30 LEU HD1 H 0.468 0.01 . 286 30 30 LEU HD2 H 0.388 0.01 . 287 30 30 LEU HG H 1.35 0.01 1 288 30 30 LEU C C 174.572 0.2 1 289 30 30 LEU CA C 52.257 0.2 1 290 30 30 LEU CB C 44.6 0.2 1 291 30 30 LEU CD1 C 22.812 0.2 2 292 30 30 LEU CD2 C 23.067 0.2 2 293 30 30 LEU CG C 25.898 0.2 1 294 30 30 LEU N N 122.866 0.2 1 295 31 31 ARG H H 9.159 0.01 1 296 31 31 ARG HA H 4.919 0.01 1 297 31 31 ARG HB2 H 1.509 0.01 2 298 31 31 ARG HB3 H 1.626 0.01 2 299 31 31 ARG HD2 H 2.467 0.01 2 300 31 31 ARG HD3 H 2.133 0.01 2 301 31 31 ARG HG2 H 1.228 0.01 2 302 31 31 ARG HG3 H 1.144 0.01 2 303 31 31 ARG C C 173.229 0.2 1 304 31 31 ARG CA C 54.789 0.2 1 305 31 31 ARG CB C 31.11 0.2 1 306 31 31 ARG CD C 42.044 0.2 1 307 31 31 ARG CG C 27.056 0.2 1 308 31 31 ARG N N 124.72 0.2 1 309 32 32 LEU H H 9.046 0.01 1 310 32 32 LEU HA H 4.16 0.01 1 311 32 32 LEU HB2 H 1.061 0.01 2 312 32 32 LEU HB3 H 1.908 0.01 2 313 32 32 LEU HD1 H 0.529 0.01 . 314 32 32 LEU HD2 H 0.646 0.01 . 315 32 32 LEU HG H 1.276 0.01 1 316 32 32 LEU C C 175.134 0.2 1 317 32 32 LEU CA C 54.123 0.2 1 318 32 32 LEU CB C 42.657 0.2 1 319 32 32 LEU CD1 C 22.475 0.2 2 320 32 32 LEU CD2 C 25.735 0.2 2 321 32 32 LEU CG C 26.1 0.2 1 322 32 32 LEU N N 131.334 0.2 1 323 33 33 VAL H H 8.781 0.01 1 324 33 33 VAL HA H 4.82 0.01 1 325 33 33 VAL HB H 2.43 0.01 1 326 33 33 VAL HG1 H 0.841 0.01 . 327 33 33 VAL HG2 H 0.479 0.01 . 328 33 33 VAL C C 175.259 0.2 1 329 33 33 VAL CA C 59.944 0.2 1 330 33 33 VAL CB C 31.836 0.2 1 331 33 33 VAL CG1 C 20.591 0.2 2 332 33 33 VAL CG2 C 16.828 0.2 2 333 33 33 VAL N N 117.071 0.2 1 334 34 34 GLY H H 7.607 0.01 1 335 34 34 GLY HA2 H 3.835 0.01 . 336 34 34 GLY HA3 H 4.164 0.01 2 337 34 34 GLY C C 168.886 0.2 1 338 34 34 GLY CA C 44.77 0.2 1 339 34 34 GLY N N 107.339 0.2 1 340 35 35 ALA H H 8.519 0.01 1 341 35 35 ALA HA H 5.139 0.01 1 342 35 35 ALA HB H 0.642 0.01 . 343 35 35 ALA C C 173.947 0.2 1 344 35 35 ALA CA C 50.408 0.2 1 345 35 35 ALA CB C 21.999 0.2 1 346 35 35 ALA N N 119.179 0.2 1 347 36 36 ARG H H 8.322 0.01 1 348 36 36 ARG HA H 4.462 0.01 1 349 36 36 ARG HB2 H 1.701 0.01 2 350 36 36 ARG HB3 H 1.701 0.01 2 351 36 36 ARG HD2 H 3.061 0.01 2 352 36 36 ARG HD3 H 3.061 0.01 2 353 36 36 ARG HG2 H 1.449 0.01 2 354 36 36 ARG HG3 H 1.449 0.01 2 355 36 36 ARG C C 172.416 0.2 1 356 36 36 ARG CA C 54.245 0.2 1 357 36 36 ARG CB C 32.742 0.2 1 358 36 36 ARG CD C 42.567 0.2 1 359 36 36 ARG CG C 26.323 0.2 1 360 36 36 ARG N N 114.133 0.2 1 361 37 37 THR H H 8.892 0.01 1 362 37 37 THR HA H 5.092 0.01 1 363 37 37 THR HB H 4.258 0.01 1 364 37 37 THR HG1 H 5.636 0.01 1 365 37 37 THR HG2 H 0.751 0.01 . 366 37 37 THR C C 173.7 0.2 1 367 37 37 THR CA C 56.756 0.2 1 368 37 37 THR CB C 69.059 0.2 1 369 37 37 THR CG2 C 18.765 0.2 1 370 37 37 THR N N 117.467 0.2 1 371 38 38 PRO HA H 4.403 0.01 1 372 38 38 PRO HB2 H 2.343 0.01 2 373 38 38 PRO HB3 H 1.808 0.01 2 374 38 38 PRO HD2 H 3.75 0.01 2 375 38 38 PRO HD3 H 3.867 0.01 2 376 38 38 PRO HG2 H 1.888 0.01 2 377 38 38 PRO HG3 H 1.888 0.01 2 378 38 38 PRO C C 174.5 0.2 1 379 38 38 PRO CA C 63.098 0.2 1 380 38 38 PRO CB C 31.696 0.2 1 381 38 38 PRO CD C 51.552 0.2 1 382 38 38 PRO CG C 26.536 0.2 1 383 39 39 VAL H H 7.131 0.01 1 384 39 39 VAL HA H 4.164 0.01 1 385 39 39 VAL HB H 2.3 0.01 1 386 39 39 VAL HG1 H 0.746 0.01 . 387 39 39 VAL HG2 H 0.834 0.01 . 388 39 39 VAL C C 173.072 0.2 1 389 39 39 VAL CA C 60.904 0.2 1 390 39 39 VAL CB C 31.699 0.2 1 391 39 39 VAL CG1 C 18.8 0.2 2 392 39 39 VAL CG2 C 19.637 0.2 2 393 39 39 VAL N N 108.397 0.2 1 394 40 40 ALA H H 7.494 0.01 1 395 40 40 ALA HA H 4.904 0.01 1 396 40 40 ALA HB H 0.953 0.01 . 397 40 40 ALA C C 174.322 0.2 1 398 40 40 ALA CA C 49.311 0.2 1 399 40 40 ALA CB C 21.337 0.2 1 400 40 40 ALA N N 122.054 0.2 1 401 41 41 GLU H H 8.179 0.01 1 402 41 41 GLU HA H 3.915 0.01 1 403 41 41 GLU HB2 H 2.077 0.01 2 404 41 41 GLU HB3 H 2.136 0.01 2 405 41 41 GLU HG2 H 2.408 0.01 2 406 41 41 GLU HG3 H 2.282 0.01 2 407 41 41 GLU C C 176.384 0.2 1 408 41 41 GLU CA C 58.372 0.2 1 409 41 41 GLU CB C 29.17 0.2 1 410 41 41 GLU CG C 35.032 0.2 1 411 41 41 GLU N N 122.751 0.2 1 412 42 42 ARG H H 8.11 0.01 1 413 42 42 ARG HA H 4.583 0.01 1 414 42 42 ARG HB2 H 1.767 0.01 2 415 42 42 ARG HB3 H 1.672 0.01 2 416 42 42 ARG HD2 H 3.126 0.01 2 417 42 42 ARG HD3 H 3.126 0.01 2 418 42 42 ARG HG2 H 1.357 0.01 2 419 42 42 ARG HG3 H 1.477 0.01 2 420 42 42 ARG C C 171.823 0.2 1 421 42 42 ARG CA C 54.185 0.2 1 422 42 42 ARG CB C 33.051 0.2 1 423 42 42 ARG CD C 42.542 0.2 1 424 42 42 ARG CG C 26.473 0.2 1 425 42 42 ARG N N 113.819 0.2 1 426 43 43 VAL H H 8.434 0.01 1 427 43 43 VAL HA H 5.053 0.01 1 428 43 43 VAL HB H 1.736 0.01 1 429 43 43 VAL HG1 H 0.588 0.01 . 430 43 43 VAL HG2 H 0.526 0.01 . 431 43 43 VAL C C 174.916 0.2 1 432 43 43 VAL CA C 59.139 0.2 1 433 43 43 VAL CB C 32.537 0.2 1 434 43 43 VAL CG1 C 21.969 0.2 2 435 43 43 VAL CG2 C 21.968 0.2 2 436 43 43 VAL N N 119.918 0.2 1 437 44 44 GLU H H 8.728 0.01 1 438 44 44 GLU HA H 4.617 0.01 1 439 44 44 GLU HB2 H 1.413 0.01 2 440 44 44 GLU HB3 H 1.786 0.01 2 441 44 44 GLU HG2 H 2.074 0.01 2 442 44 44 GLU HG3 H 2.248 0.01 2 443 44 44 GLU C C 174.01 0.2 1 444 44 44 GLU CA C 52.837 0.2 1 445 44 44 GLU CB C 33.531 0.2 1 446 44 44 GLU CG C 35.57 0.2 1 447 44 44 GLU N N 124.722 0.2 1 448 45 45 LEU H H 8.874 0.01 1 449 45 45 LEU HA H 4.234 0.01 1 450 45 45 LEU HB2 H 1.421 0.01 2 451 45 45 LEU HB3 H 1.361 0.01 2 452 45 45 LEU HD1 H 0.182 0.01 . 453 45 45 LEU HD2 H 0.29 0.01 . 454 45 45 LEU HG H 1.217 0.01 1 455 45 45 LEU C C 173.791 0.2 1 456 45 45 LEU CA C 53.412 0.2 1 457 45 45 LEU CB C 41.074 0.2 1 458 45 45 LEU CD1 C 22.282 0.2 2 459 45 45 LEU CD2 C 23.961 0.2 2 460 45 45 LEU CG C 25.995 0.2 1 461 45 45 LEU N N 124.354 0.2 1 462 46 46 HIS H H 9.001 0.01 1 463 46 46 HIS HA H 5.326 0.01 1 464 46 46 HIS HB2 H 1.424 0.01 2 465 46 46 HIS HB3 H 2.265 0.01 2 466 46 46 HIS HD2 H 6.504 0.01 1 467 46 46 HIS C C 173.166 0.2 1 468 46 46 HIS CA C 52.02 0.2 1 469 46 46 HIS CB C 34.356 0.2 1 470 46 46 HIS CD2 C 115.763 0.2 1 471 46 46 HIS N N 124.258 0.2 1 472 47 47 GLU H H 8.755 0.01 1 473 47 47 GLU HA H 4.494 0.01 1 474 47 47 GLU HB2 H 1.996 0.01 2 475 47 47 GLU HB3 H 1.805 0.01 2 476 47 47 GLU HG2 H 2.024 0.01 2 477 47 47 GLU HG3 H 1.725 0.01 2 478 47 47 GLU C C 174.478 0.2 1 479 47 47 GLU CA C 52.727 0.2 1 480 47 47 GLU CB C 32.313 0.2 1 481 47 47 GLU CG C 34.019 0.2 1 482 47 47 GLU N N 116.175 0.2 1 483 48 48 THR H H 7.894 0.01 1 484 48 48 THR HA H 5.025 0.01 1 485 48 48 THR HB H 3.59 0.01 1 486 48 48 THR HG2 H 1.083 0.01 . 487 48 48 THR C C 172.666 0.2 1 488 48 48 THR CA C 61.429 0.2 1 489 48 48 THR CB C 68.988 0.2 1 490 48 48 THR CG2 C 20.787 0.2 1 491 48 48 THR N N 119.497 0.2 1 492 49 49 PHE H H 8.507 0.01 1 493 49 49 PHE HA H 4.915 0.01 1 494 49 49 PHE HB2 H 2.6 0.01 2 495 49 49 PHE HB3 H 2.957 0.01 2 496 49 49 PHE HD1 H 6.698 0.01 3 497 49 49 PHE HD2 H 6.698 0.01 3 498 49 49 PHE HE1 H 6.883 0.01 3 499 49 49 PHE HE2 H 6.883 0.01 3 500 49 49 PHE C C 171.104 0.2 1 501 49 49 PHE CA C 54.232 0.2 1 502 49 49 PHE CB C 41.079 0.2 1 503 49 49 PHE CE1 C 129.335 0.2 3 504 49 49 PHE N N 124.831 0.2 1 505 50 50 MET H H 8.524 0.01 1 506 50 50 MET HA H 5.048 0.01 1 507 50 50 MET HB2 H 1.837 0.01 2 508 50 50 MET HB3 H 1.788 0.01 2 509 50 50 MET HE H 1.87 0.01 . 510 50 50 MET HG2 H 2.412 0.01 2 511 50 50 MET HG3 H 2.386 0.01 2 512 50 50 MET C C 174.635 0.2 1 513 50 50 MET CA C 52.931 0.2 1 514 50 50 MET CB C 33.89 0.2 1 515 50 50 MET CE C 15.78 0.2 1 516 50 50 MET CG C 31.628 0.2 1 517 50 50 MET N N 119.502 0.2 1 518 51 51 ARG H H 8.753 0.01 1 519 51 51 ARG HA H 4.592 0.01 1 520 51 51 ARG HB2 H 1.648 0.01 2 521 51 51 ARG HB3 H 1.552 0.01 2 522 51 51 ARG HD2 H 3.019 0.01 2 523 51 51 ARG HD3 H 3.019 0.01 2 524 51 51 ARG HG2 H 1.416 0.01 2 525 51 51 ARG HG3 H 1.304 0.01 2 526 51 51 ARG C C 173.135 0.2 1 527 51 51 ARG CA C 53.562 0.2 1 528 51 51 ARG CB C 32.491 0.2 1 529 51 51 ARG CD C 42.749 0.2 1 530 51 51 ARG CG C 25.913 0.2 1 531 51 51 ARG N N 123.572 0.2 1 532 52 52 GLU H H 8.508 0.01 1 533 52 52 GLU HA H 4.928 0.01 1 534 52 52 GLU HB2 H 1.727 0.01 2 535 52 52 GLU HB3 H 1.799 0.01 2 536 52 52 GLU HG2 H 1.843 0.01 2 537 52 52 GLU HG3 H 1.923 0.01 2 538 52 52 GLU C C 175.166 0.2 1 539 52 52 GLU CA C 54.604 0.2 1 540 52 52 GLU CB C 30.024 0.2 1 541 52 52 GLU CG C 35.893 0.2 1 542 52 52 GLU N N 122.798 0.2 1 543 53 53 VAL H H 8.921 0.01 1 544 53 53 VAL HA H 4.105 0.01 1 545 53 53 VAL HB H 1.828 0.01 1 546 53 53 VAL HG1 H 0.83 0.01 . 547 53 53 VAL HG2 H 0.747 0.01 . 548 53 53 VAL C C 174.843 0.2 1 549 53 53 VAL CA C 60.806 0.2 1 550 53 53 VAL CB C 33.318 0.2 1 551 53 53 VAL CG1 C 19.622 0.2 2 552 53 53 VAL CG2 C 19.798 0.2 2 553 53 53 VAL N N 126.351 0.2 1 554 54 54 GLU H H 9.384 0.01 1 555 54 54 GLU HA H 3.744 0.01 1 556 54 54 GLU HB2 H 1.872 0.01 2 557 54 54 GLU HB3 H 2.138 0.01 2 558 54 54 GLU HG2 H 2.174 0.01 2 559 54 54 GLU HG3 H 2.143 0.01 2 560 54 54 GLU C C 175.572 0.2 1 561 54 54 GLU CA C 56.102 0.2 1 562 54 54 GLU CB C 26.562 0.2 1 563 54 54 GLU CG C 35.635 0.2 1 564 54 54 GLU N N 127.242 0.2 1 565 55 55 GLY H H 8.512 0.01 1 566 55 55 GLY HA2 H 4.032 0.01 . 567 55 55 GLY HA3 H 3.551 0.01 2 568 55 55 GLY C C 172.947 0.2 1 569 55 55 GLY CA C 44.596 0.2 1 570 55 55 GLY N N 103.958 0.2 1 571 56 56 LYS H H 7.783 0.01 1 572 56 56 LYS HA H 4.501 0.01 1 573 56 56 LYS HB2 H 1.703 0.01 2 574 56 56 LYS HB3 H 1.624 0.01 2 575 56 56 LYS HD2 H 1.575 0.01 2 576 56 56 LYS HD3 H 1.575 0.01 2 577 56 56 LYS HE2 H 2.894 0.01 2 578 56 56 LYS HE3 H 2.894 0.01 2 579 56 56 LYS HG2 H 1.577 0.01 2 580 56 56 LYS HG3 H 1.291 0.01 2 581 56 56 LYS C C 174.166 0.2 1 582 56 56 LYS CA C 53.571 0.2 1 583 56 56 LYS CB C 33.477 0.2 1 584 56 56 LYS CD C 28.041 0.2 1 585 56 56 LYS CE C 41.198 0.2 1 586 56 56 LYS CG C 23.648 0.2 1 587 56 56 LYS N N 120.957 0.2 1 588 57 57 LYS H H 8.425 0.01 1 589 57 57 LYS HA H 4.602 0.01 1 590 57 57 LYS HB2 H 1.514 0.01 2 591 57 57 LYS HB3 H 1.663 0.01 2 592 57 57 LYS HD2 H 1.494 0.01 2 593 57 57 LYS HD3 H 1.494 0.01 2 594 57 57 LYS HE2 H 2.848 0.01 2 595 57 57 LYS HE3 H 2.848 0.01 2 596 57 57 LYS HG2 H 1.394 0.01 2 597 57 57 LYS HG3 H 1.239 0.01 2 598 57 57 LYS C C 175.509 0.2 1 599 57 57 LYS CA C 55.117 0.2 1 600 57 57 LYS CB C 31.811 0.2 1 601 57 57 LYS CD C 28.128 0.2 1 602 57 57 LYS CE C 41.225 0.2 1 603 57 57 LYS CG C 24.307 0.2 1 604 57 57 LYS N N 122.34 0.2 1 605 58 58 VAL H H 8.921 0.01 1 606 58 58 VAL HA H 4.222 0.01 1 607 58 58 VAL HB H 1.831 0.01 1 608 58 58 VAL HG1 H 0.702 0.01 . 609 58 58 VAL HG2 H 0.758 0.01 . 610 58 58 VAL C C 173.791 0.2 1 611 58 58 VAL CA C 59.954 0.2 1 612 58 58 VAL CB C 34.153 0.2 1 613 58 58 VAL CG1 C 19.972 0.2 2 614 58 58 VAL CG2 C 19.566 0.2 2 615 58 58 VAL N N 123.408 0.2 1 616 59 59 MET H H 8.457 0.01 1 617 59 59 MET HA H 4.849 0.01 1 618 59 59 MET HB2 H 2.462 0.01 2 619 59 59 MET HB3 H 1.811 0.01 2 620 59 59 MET HE H 2.054 0.01 . 621 59 59 MET HG2 H 2.403 0.01 2 622 59 59 MET HG3 H 2.403 0.01 2 623 59 59 MET C C 175.353 0.2 1 624 59 59 MET CA C 53.861 0.2 1 625 59 59 MET CB C 32.43 0.2 1 626 59 59 MET CE C 16.683 0.2 1 627 59 59 MET CG C 34.1 0.2 1 628 59 59 MET N N 125.178 0.2 1 629 60 60 GLY H H 8.272 0.01 1 630 60 60 GLY HA2 H 4.191 0.01 . 631 60 60 GLY HA3 H 2.84 0.01 2 632 60 60 GLY C C 170.323 0.2 1 633 60 60 GLY CA C 43.012 0.2 1 634 60 60 GLY N N 112.04 0.2 1 635 61 61 MET H H 8.198 0.01 1 636 61 61 MET HA H 5.684 0.01 1 637 61 61 MET HB2 H 2.083 0.01 2 638 61 61 MET HB3 H 1.757 0.01 2 639 61 61 MET HE H 1.839 0.01 . 640 61 61 MET HG2 H 2.65 0.01 2 641 61 61 MET HG3 H 2.615 0.01 2 642 61 61 MET C C 174.635 0.2 1 643 61 61 MET CA C 52.871 0.2 1 644 61 61 MET CB C 34.616 0.2 1 645 61 61 MET CE C 16.798 0.2 1 646 61 61 MET CG C 31.988 0.2 1 647 61 61 MET N N 115.078 0.2 1 648 62 62 ARG H H 8.344 0.01 1 649 62 62 ARG HA H 4.658 0.01 1 650 62 62 ARG HB2 H 1.676 0.01 2 651 62 62 ARG HB3 H 1.728 0.01 2 652 62 62 ARG HD2 H 2.732 0.01 2 653 62 62 ARG HD3 H 2.102 0.01 2 654 62 62 ARG HG2 H 1.405 0.01 2 655 62 62 ARG HG3 H 1.321 0.01 2 656 62 62 ARG C C 177.5 0.2 1 657 62 62 ARG CA C 52.066 0.2 1 658 62 62 ARG CB C 29.784 0.2 1 659 62 62 ARG CD C 42.626 0.2 1 660 62 62 ARG CG C 24.67 0.2 1 661 62 62 ARG N N 117.326 0.2 1 662 63 63 PRO HA H 5.383 0.01 1 663 63 63 PRO HB2 H 2.202 0.01 2 664 63 63 PRO HB3 H 1.829 0.01 2 665 63 63 PRO HD2 H 3.522 0.01 2 666 63 63 PRO HD3 H 3.522 0.01 2 667 63 63 PRO HG2 H 1.863 0.01 2 668 63 63 PRO HG3 H 1.717 0.01 2 669 63 63 PRO C C 176.5 0.2 1 670 63 63 PRO CA C 61.358 0.2 1 671 63 63 PRO CB C 31.341 0.2 1 672 63 63 PRO CD C 49.976 0.2 1 673 63 63 PRO CG C 26.364 0.2 1 674 64 64 VAL H H 8.286 0.01 1 675 64 64 VAL HA H 4.649 0.01 1 676 64 64 VAL HB H 1.913 0.01 1 677 64 64 VAL HG1 H 0.804 0.01 . 678 64 64 VAL HG2 H 0.525 0.01 . 679 64 64 VAL C C 176.3 0.2 1 680 64 64 VAL CA C 56.659 0.2 1 681 64 64 VAL CB C 32.864 0.2 1 682 64 64 VAL CG1 C 21.324 0.2 2 683 64 64 VAL CG2 C 17.901 0.2 2 684 64 64 VAL N N 115.863 0.2 1 685 65 65 PRO HA H 4.297 0.01 1 686 65 65 PRO HB2 H 2.266 0.01 2 687 65 65 PRO HB3 H 1.954 0.01 2 688 65 65 PRO HD2 H 3.513 0.01 2 689 65 65 PRO HD3 H 3.542 0.01 2 690 65 65 PRO HG2 H 1.942 0.01 2 691 65 65 PRO HG3 H 1.714 0.01 2 692 65 65 PRO CA C 63.814 0.2 1 693 65 65 PRO CB C 31.057 0.2 1 694 65 65 PRO CD C 49.635 0.2 1 695 65 65 PRO CG C 26.228 0.2 1 696 66 66 PHE H H 6.539 0.01 1 697 66 66 PHE HA H 4.979 0.01 1 698 66 66 PHE HB2 H 3.304 0.01 2 699 66 66 PHE HB3 H 2.641 0.01 2 700 66 66 PHE HD1 H 6.685 0.01 3 701 66 66 PHE HD2 H 6.685 0.01 3 702 66 66 PHE HE1 H 7.202 0.01 3 703 66 66 PHE HE2 H 7.202 0.01 3 704 66 66 PHE C C 171.76 0.2 1 705 66 66 PHE CA C 55.166 0.2 1 706 66 66 PHE CB C 39.584 0.2 1 707 66 66 PHE CD1 C 130.596 0.2 3 708 66 66 PHE CE1 C 128.772 0.2 3 709 66 66 PHE N N 107.899 0.2 1 710 67 67 LEU H H 8.525 0.01 1 711 67 67 LEU HA H 4.374 0.01 1 712 67 67 LEU HB2 H 1.16 0.01 2 713 67 67 LEU HB3 H 1.072 0.01 2 714 67 67 LEU HD1 H 0.217 0.01 . 715 67 67 LEU HD2 H 0.143 0.01 . 716 67 67 LEU HG H 1.092 0.01 1 717 67 67 LEU C C 173.729 0.2 1 718 67 67 LEU CA C 53.229 0.2 1 719 67 67 LEU CB C 45.119 0.2 1 720 67 67 LEU CD1 C 23.278 0.2 2 721 67 67 LEU CD2 C 23.144 0.2 2 722 67 67 LEU CG C 25.475 0.2 1 723 67 67 LEU N N 118.033 0.2 1 724 68 68 GLU H H 8.892 0.01 1 725 68 68 GLU HA H 5.054 0.01 1 726 68 68 GLU HB2 H 1.947 0.01 2 727 68 68 GLU HB3 H 1.849 0.01 2 728 68 68 GLU HG2 H 1.855 0.01 2 729 68 68 GLU HG3 H 2.002 0.01 2 730 68 68 GLU C C 173.916 0.2 1 731 68 68 GLU CA C 54.683 0.2 1 732 68 68 GLU CB C 31.212 0.2 1 733 68 68 GLU CG C 37.201 0.2 1 734 68 68 GLU N N 125.526 0.2 1 735 69 69 VAL H H 9.241 0.01 1 736 69 69 VAL HA H 4.464 0.01 1 737 69 69 VAL HB H 2.078 0.01 1 738 69 69 VAL HG1 H 0.859 0.01 . 739 69 69 VAL HG2 H 0.806 0.01 . 740 69 69 VAL C C 178.2 0.2 1 741 69 69 VAL CA C 57.555 0.2 1 742 69 69 VAL CB C 31.571 0.2 1 743 69 69 VAL CG1 C 21.663 0.2 2 744 69 69 VAL CG2 C 19.07 0.2 2 745 69 69 VAL N N 126.708 0.2 1 746 70 70 PRO C C 178.1 0.2 1 747 71 71 PRO HA H 3.921 0.01 1 748 71 71 PRO HB2 H 1.858 0.01 2 749 71 71 PRO HB3 H 1.745 0.01 2 750 71 71 PRO HD2 H 3.515 0.01 2 751 71 71 PRO HD3 H 3.31 0.01 2 752 71 71 PRO HG2 H 1.316 0.01 2 753 71 71 PRO HG3 H 1.977 0.01 2 754 71 71 PRO CA C 62.6 0.2 1 755 71 71 PRO CB C 31.286 0.2 1 756 71 71 PRO CD C 49.956 0.2 1 757 71 71 PRO CG C 26.637 0.2 1 758 72 72 LYS H H 8.238 0.01 1 759 72 72 LYS HA H 4.034 0.01 1 760 72 72 LYS HB2 H 1.838 0.01 2 761 72 72 LYS HB3 H 1.927 0.01 2 762 72 72 LYS HD2 H 1.449 0.01 2 763 72 72 LYS HD3 H 1.449 0.01 2 764 72 72 LYS HE2 H 2.82 0.01 2 765 72 72 LYS HE3 H 2.82 0.01 2 766 72 72 LYS HG2 H 1.295 0.01 2 767 72 72 LYS HG3 H 1.112 0.01 2 768 72 72 LYS C C 175.603 0.2 1 769 72 72 LYS CA C 56.18 0.2 1 770 72 72 LYS CB C 28.157 0.2 1 771 72 72 LYS CD C 27.301 0.2 1 772 72 72 LYS CE C 41.728 0.2 1 773 72 72 LYS CG C 23.94 0.2 1 774 72 72 LYS N N 120.21 0.2 1 775 73 73 GLY H H 7.96 0.01 1 776 73 73 GLY HA2 H 3.411 0.01 . 777 73 73 GLY HA3 H 4.446 0.01 2 778 73 73 GLY C C 171.385 0.2 1 779 73 73 GLY CA C 43.727 0.2 1 780 73 73 GLY N N 107.163 0.2 1 781 74 74 ARG H H 8.237 0.01 1 782 74 74 ARG HA H 5.316 0.01 1 783 74 74 ARG HB2 H 1.681 0.01 2 784 74 74 ARG HB3 H 1.542 0.01 2 785 74 74 ARG HD2 H 3.054 0.01 2 786 74 74 ARG HD3 H 2.981 0.01 2 787 74 74 ARG HG2 H 1.299 0.01 2 788 74 74 ARG HG3 H 1.347 0.01 2 789 74 74 ARG C C 174.135 0.2 1 790 74 74 ARG CA C 53.748 0.2 1 791 74 74 ARG CB C 32.891 0.2 1 792 74 74 ARG CD C 42.813 0.2 1 793 74 74 ARG CG C 25.177 0.2 1 794 74 74 ARG N N 116.55 0.2 1 795 75 75 VAL H H 8.854 0.01 1 796 75 75 VAL HA H 4.43 0.01 1 797 75 75 VAL HB H 1.853 0.01 1 798 75 75 VAL HG1 H 0.965 0.01 . 799 75 75 VAL HG2 H 0.856 0.01 . 800 75 75 VAL C C 172.291 0.2 1 801 75 75 VAL CA C 60.247 0.2 1 802 75 75 VAL CB C 34.656 0.2 1 803 75 75 VAL CG1 C 21.1 0.2 2 804 75 75 VAL CG2 C 20.262 0.2 2 805 75 75 VAL N N 120.236 0.2 1 806 76 76 GLU H H 8.647 0.01 1 807 76 76 GLU HA H 4.631 0.01 1 808 76 76 GLU HB2 H 1.92 0.01 2 809 76 76 GLU HB3 H 1.81 0.01 2 810 76 76 GLU HG2 H 2.118 0.01 2 811 76 76 GLU HG3 H 2.143 0.01 2 812 76 76 GLU C C 173.791 0.2 1 813 76 76 GLU CA C 54.673 0.2 1 814 76 76 GLU CB C 30.362 0.2 1 815 76 76 GLU CG C 35.837 0.2 1 816 76 76 GLU N N 125.595 0.2 1 817 77 77 LEU H H 8.965 0.01 1 818 77 77 LEU HA H 4.781 0.01 1 819 77 77 LEU HB2 H 2.224 0.01 2 820 77 77 LEU HB3 H 1.728 0.01 2 821 77 77 LEU HD1 H 0.577 0.01 . 822 77 77 LEU HD2 H 0.033 0.01 . 823 77 77 LEU HG H 1.226 0.01 1 824 77 77 LEU C C 175.353 0.2 1 825 77 77 LEU CA C 56.211 0.2 1 826 77 77 LEU CB C 39.787 0.2 1 827 77 77 LEU CD1 C 23.568 0.2 2 828 77 77 LEU CD2 C 25.279 0.2 2 829 77 77 LEU CG C 28.7 0.2 1 830 77 77 LEU N N 129.683 0.2 1 831 78 78 LYS H H 8.586 0.01 1 832 78 78 LYS HB2 H 1.654 0.01 2 833 78 78 LYS HB3 H 1.571 0.01 2 834 78 78 LYS C C 172.9 0.2 1 835 78 78 LYS CA C 52.793 0.2 1 836 78 78 LYS CB C 32.681 0.2 1 837 78 78 LYS CE C 41.292 0.2 1 838 78 78 LYS N N 121.609 0.2 1 839 79 79 PRO C C 174.1 0.2 1 840 80 80 GLY HA2 H 4.111 0.01 . 841 80 80 GLY HA3 H 3.481 0.01 2 842 80 80 GLY C C 172 0.2 1 843 80 80 GLY CA C 44.361 0.2 1 844 81 81 GLY H H 8.315 0.01 1 845 81 81 GLY HA2 H 3.7 0.01 . 846 81 81 GLY HA3 H 4.664 0.01 2 847 81 81 GLY C C 175.916 0.2 1 848 81 81 GLY CA C 43.383 0.2 1 849 81 81 GLY N N 109.989 0.2 1 850 82 82 TYR H H 9.768 0.01 1 851 82 82 TYR HA H 5.37 0.01 1 852 82 82 TYR HB2 H 2.742 0.01 2 853 82 82 TYR HB3 H 2.795 0.01 2 854 82 82 TYR HD1 H 7.186 0.01 3 855 82 82 TYR HD2 H 7.186 0.01 3 856 82 82 TYR HE1 H 6.854 0.01 3 857 82 82 TYR HE2 H 6.854 0.01 3 858 82 82 TYR C C 174.01 0.2 1 859 82 82 TYR CA C 57.726 0.2 1 860 82 82 TYR CB C 38.731 0.2 1 861 82 82 TYR CD1 C 132.196 0.2 3 862 82 82 TYR CD2 C 131.569 0.2 3 863 82 82 TYR CE1 C 117.62 0.2 3 864 82 82 TYR N N 129.894 0.2 1 865 83 83 HIS H H 8.606 0.01 1 866 83 83 HIS HA H 4.468 0.01 1 867 83 83 HIS HB2 H 3.388 0.01 2 868 83 83 HIS HB3 H 2.654 0.01 2 869 83 83 HIS HD2 H 6.308 0.01 1 870 83 83 HIS HE1 H 7.421 0.01 1 871 83 83 HIS C C 171.542 0.2 1 872 83 83 HIS CA C 55.489 0.2 1 873 83 83 HIS CB C 28.9 0.2 1 874 83 83 HIS CD2 C 126.45 0.2 1 875 83 83 HIS CE1 C 113.263 0.2 1 876 83 83 HIS N N 110.808 0.2 1 877 84 84 PHE H H 8.276 0.01 1 878 84 84 PHE HA H 4.787 0.01 1 879 84 84 PHE HB2 H 2.415 0.01 2 880 84 84 PHE HB3 H 2.349 0.01 2 881 84 84 PHE HD1 H 6.596 0.01 3 882 84 84 PHE HD2 H 6.596 0.01 3 883 84 84 PHE HE1 H 6.715 0.01 3 884 84 84 PHE HE2 H 6.715 0.01 3 885 84 84 PHE C C 174.916 0.2 1 886 84 84 PHE CA C 56.297 0.2 1 887 84 84 PHE CB C 39.431 0.2 1 888 84 84 PHE N N 116.761 0.2 1 889 85 85 MET H H 9.377 0.01 1 890 85 85 MET HA H 4.973 0.01 1 891 85 85 MET HB2 H 1.541 0.01 2 892 85 85 MET HB3 H -0.056 0.01 2 893 85 85 MET HE H 1.718 0.01 . 894 85 85 MET HG2 H 2.716 0.01 2 895 85 85 MET HG3 H 1.879 0.01 2 896 85 85 MET C C 173.291 0.2 1 897 85 85 MET CA C 52.114 0.2 1 898 85 85 MET CB C 31.697 0.2 1 899 85 85 MET CE C 14.195 0.2 1 900 85 85 MET CG C 35.777 0.2 1 901 85 85 MET N N 124.955 0.2 1 902 86 86 LEU H H 9.534 0.01 1 903 86 86 LEU HA H 4.163 0.01 1 904 86 86 LEU HB2 H 1.055 0.01 2 905 86 86 LEU HB3 H 1.575 0.01 2 906 86 86 LEU HD1 H 0.429 0.01 . 907 86 86 LEU HD2 H 0.465 0.01 . 908 86 86 LEU HG H 1.327 0.01 1 909 86 86 LEU C C 173.822 0.2 1 910 86 86 LEU CA C 54.643 0.2 1 911 86 86 LEU CB C 39.847 0.2 1 912 86 86 LEU CD1 C 24.807 0.2 2 913 86 86 LEU CD2 C 23.666 0.2 2 914 86 86 LEU CG C 28.131 0.2 1 915 86 86 LEU N N 131.177 0.2 1 916 87 87 LEU H H 8.721 0.01 1 917 87 87 LEU HA H 4.844 0.01 1 918 87 87 LEU HB2 H 1.509 0.01 2 919 87 87 LEU HB3 H 1.173 0.01 2 920 87 87 LEU HD1 H 0.622 0.01 . 921 87 87 LEU HD2 H 0.525 0.01 . 922 87 87 LEU HG H 0.646 0.01 1 923 87 87 LEU C C 176.134 0.2 1 924 87 87 LEU CA C 52.3 0.2 1 925 87 87 LEU CB C 41.845 0.2 1 926 87 87 LEU CD1 C 25.023 0.2 2 927 87 87 LEU CD2 C 23.174 0.2 2 928 87 87 LEU CG C 25.271 0.2 1 929 87 87 LEU N N 124.327 0.2 1 930 88 88 GLY H H 8.136 0.01 1 931 88 88 GLY HA2 H 3.722 0.01 . 932 88 88 GLY C C 174.947 0.2 1 933 88 88 GLY CA C 46.735 0.2 1 934 88 88 GLY N N 111.758 0.2 1 935 89 89 LEU H H 8.868 0.01 1 936 89 89 LEU HA H 4.413 0.01 1 937 89 89 LEU HB2 H 1.479 0.01 2 938 89 89 LEU HB3 H 1.432 0.01 2 939 89 89 LEU HD1 H 0.675 0.01 . 940 89 89 LEU HD2 H 0.597 0.01 . 941 89 89 LEU HG H 1.528 0.01 1 942 89 89 LEU C C 178.852 0.2 1 943 89 89 LEU CA C 54.837 0.2 1 944 89 89 LEU CB C 41.07 0.2 1 945 89 89 LEU CD1 C 22.175 0.2 2 946 89 89 LEU CD2 C 24.543 0.2 2 947 89 89 LEU CG C 26.238 0.2 1 948 89 89 LEU N N 123.124 0.2 1 949 90 90 LYS H H 8.704 0.01 1 950 90 90 LYS HA H 3.986 0.01 1 951 90 90 LYS HB2 H 1.927 0.01 2 952 90 90 LYS HB3 H 1.351 0.01 2 953 90 90 LYS HD2 H 1.62 0.01 2 954 90 90 LYS HD3 H 1.62 0.01 2 955 90 90 LYS HE2 H 2.72 0.01 2 956 90 90 LYS HE3 H 2.624 0.01 2 957 90 90 LYS HG2 H 1.249 0.01 2 958 90 90 LYS HG3 H 1.327 0.01 2 959 90 90 LYS C C 174.603 0.2 1 960 90 90 LYS CA C 56.333 0.2 1 961 90 90 LYS CB C 32.466 0.2 1 962 90 90 LYS CD C 28.071 0.2 1 963 90 90 LYS CE C 41.313 0.2 1 964 90 90 LYS CG C 24.955 0.2 1 965 90 90 LYS N N 121.603 0.2 1 966 91 91 ARG H H 7.665 0.01 1 967 91 91 ARG HA H 4.592 0.01 1 968 91 91 ARG HB2 H 1.588 0.01 2 969 91 91 ARG HB3 H 1.895 0.01 2 970 91 91 ARG HD2 H 3.004 0.01 2 971 91 91 ARG HD3 H 3.004 0.01 2 972 91 91 ARG HG2 H 1.277 0.01 2 973 91 91 ARG HG3 H 1.277 0.01 2 974 91 91 ARG C C 176.3 0.2 1 975 91 91 ARG CA C 52.263 0.2 1 976 91 91 ARG CB C 28.45 0.2 1 977 91 91 ARG CD C 42.54 0.2 1 978 91 91 ARG CG C 24.032 0.2 1 979 91 91 ARG N N 114.759 0.2 1 980 92 92 PRO HA H 4.265 0.01 1 981 92 92 PRO HB2 H 2.284 0.01 2 982 92 92 PRO HB3 H 1.679 0.01 2 983 92 92 PRO HD2 H 3.637 0.01 2 984 92 92 PRO HD3 H 3.637 0.01 2 985 92 92 PRO HG2 H 1.862 0.01 2 986 92 92 PRO HG3 H 1.986 0.01 2 987 92 92 PRO C C 178 0.2 1 988 92 92 PRO CA C 61.787 0.2 1 989 92 92 PRO CB C 31.093 0.2 1 990 92 92 PRO CD C 49.39 0.2 1 991 92 92 PRO CG C 26.648 0.2 1 992 93 93 LEU H H 8.407 0.01 1 993 93 93 LEU HA H 4.391 0.01 1 994 93 93 LEU HB2 H 1.667 0.01 2 995 93 93 LEU HB3 H 1.262 0.01 2 996 93 93 LEU HD1 H 0.658 0.01 . 997 93 93 LEU HD2 H 0.664 0.01 . 998 93 93 LEU HG H 1.736 0.01 1 999 93 93 LEU C C 175.509 0.2 1 1000 93 93 LEU CA C 52.975 0.2 1 1001 93 93 LEU CB C 42.471 0.2 1 1002 93 93 LEU CD1 C 20.888 0.2 2 1003 93 93 LEU CD2 C 25.571 0.2 2 1004 93 93 LEU CG C 25.274 0.2 1 1005 93 93 LEU N N 123.436 0.2 1 1006 94 94 LYS H H 8.683 0.01 1 1007 94 94 LYS HA H 4.409 0.01 1 1008 94 94 LYS HB2 H 1.535 0.01 2 1009 94 94 LYS HB3 H 1.535 0.01 2 1010 94 94 LYS HD2 H 1.547 0.01 2 1011 94 94 LYS HD3 H 1.547 0.01 2 1012 94 94 LYS HE2 H 2.888 0.01 2 1013 94 94 LYS HE3 H 2.888 0.01 2 1014 94 94 LYS HG2 H 1.282 0.01 2 1015 94 94 LYS HG3 H 1.282 0.01 2 1016 94 94 LYS C C 174.822 0.2 1 1017 94 94 LYS CA C 53.329 0.2 1 1018 94 94 LYS CB C 33.743 0.2 1 1019 94 94 LYS CD C 28.098 0.2 1 1020 94 94 LYS CE C 41.189 0.2 1 1021 94 94 LYS CG C 23.629 0.2 1 1022 94 94 LYS N N 120.703 0.2 1 1023 95 95 ALA H H 8.091 0.01 1 1024 95 95 ALA HA H 3.634 0.01 1 1025 95 95 ALA HB H 0.952 0.01 . 1026 95 95 ALA C C 177.79 0.2 1 1027 95 95 ALA CA C 52.753 0.2 1 1028 95 95 ALA CB C 16.047 0.2 1 1029 95 95 ALA N N 124.767 0.2 1 1030 96 96 GLY H H 8.966 0.01 1 1031 96 96 GLY HA2 H 4.3 0.01 . 1032 96 96 GLY HA3 H 3.698 0.01 2 1033 96 96 GLY C C 174.228 0.2 1 1034 96 96 GLY CA C 44.117 0.2 1 1035 96 96 GLY N N 111.998 0.2 1 1036 97 97 GLU H H 7.688 0.01 1 1037 97 97 GLU HA H 4.453 0.01 1 1038 97 97 GLU HB2 H 2.258 0.01 2 1039 97 97 GLU HB3 H 1.896 0.01 2 1040 97 97 GLU HG2 H 2.489 0.01 2 1041 97 97 GLU HG3 H 2.021 0.01 2 1042 97 97 GLU C C 173.041 0.2 1 1043 97 97 GLU CA C 55.049 0.2 1 1044 97 97 GLU CB C 29.857 0.2 1 1045 97 97 GLU CG C 35.999 0.2 1 1046 97 97 GLU N N 119.659 0.2 1 1047 98 98 GLU H H 8.231 0.01 1 1048 98 98 GLU HA H 4.883 0.01 1 1049 98 98 GLU HB2 H 1.613 0.01 2 1050 98 98 GLU HB3 H 1.613 0.01 2 1051 98 98 GLU HG2 H 2.096 0.01 2 1052 98 98 GLU HG3 H 1.914 0.01 2 1053 98 98 GLU C C 175.353 0.2 1 1054 98 98 GLU CA C 54.279 0.2 1 1055 98 98 GLU CB C 31.379 0.2 1 1056 98 98 GLU CG C 35.412 0.2 1 1057 98 98 GLU N N 118.083 0.2 1 1058 99 99 VAL H H 9.238 0.01 1 1059 99 99 VAL HA H 4.094 0.01 1 1060 99 99 VAL HB H 1.73 0.01 1 1061 99 99 VAL HG1 H 0.576 0.01 . 1062 99 99 VAL HG2 H 0.632 0.01 . 1063 99 99 VAL C C 173.01 0.2 1 1064 99 99 VAL CA C 60.1 0.2 1 1065 99 99 VAL CB C 34.068 0.2 1 1066 99 99 VAL CG1 C 20.203 0.2 2 1067 99 99 VAL CG2 C 20.707 0.2 2 1068 99 99 VAL N N 123.032 0.2 1 1069 100 100 GLU H H 8.372 0.01 1 1070 100 100 GLU HA H 4.705 0.01 1 1071 100 100 GLU HB2 H 1.784 0.01 2 1072 100 100 GLU HB3 H 1.784 0.01 2 1073 100 100 GLU C C 173.76 0.2 1 1074 100 100 GLU CA C 54.411 0.2 1 1075 100 100 GLU CB C 30.139 0.2 1 1076 100 100 GLU N N 126.148 0.2 1 1077 101 101 LEU H H 9.067 0.01 1 1078 101 101 LEU HA H 4.689 0.01 1 1079 101 101 LEU HB2 H 0.836 0.01 2 1080 101 101 LEU HB3 H 1.245 0.01 2 1081 101 101 LEU HD1 H -0.064 0.01 . 1082 101 101 LEU HD2 H 0.222 0.01 . 1083 101 101 LEU HG H 0.989 0.01 1 1084 101 101 LEU C C 172.916 0.2 1 1085 101 101 LEU CA C 53.309 0.2 1 1086 101 101 LEU CB C 45.16 0.2 1 1087 101 101 LEU CD1 C 24.592 0.2 2 1088 101 101 LEU CD2 C 23.75 0.2 2 1089 101 101 LEU CG C 26.055 0.2 1 1090 101 101 LEU N N 127.448 0.2 1 1091 102 102 ASP H H 8.791 0.01 1 1092 102 102 ASP HA H 5.023 0.01 1 1093 102 102 ASP HB2 H 2.41 0.01 2 1094 102 102 ASP HB3 H 2.038 0.01 2 1095 102 102 ASP C C 174.26 0.2 1 1096 102 102 ASP CA C 51.946 0.2 1 1097 102 102 ASP CB C 40.228 0.2 1 1098 102 102 ASP N N 124.278 0.2 1 1099 103 103 LEU H H 9.213 0.01 1 1100 103 103 LEU HA H 4.139 0.01 1 1101 103 103 LEU HB2 H 1.955 0.01 2 1102 103 103 LEU HB3 H 0.99 0.01 2 1103 103 103 LEU HD1 H 0.78 0.01 . 1104 103 103 LEU HD2 H 0.575 0.01 . 1105 103 103 LEU HG H 1.672 0.01 1 1106 103 103 LEU C C 173.791 0.2 1 1107 103 103 LEU CA C 53.709 0.2 1 1108 103 103 LEU CB C 41.539 0.2 1 1109 103 103 LEU CD1 C 24.872 0.2 2 1110 103 103 LEU CD2 C 23.855 0.2 2 1111 103 103 LEU CG C 26.942 0.2 1 1112 103 103 LEU N N 123.521 0.2 1 1113 104 104 LEU H H 8.029 0.01 1 1114 104 104 LEU HA H 4.632 0.01 1 1115 104 104 LEU HB2 H 1.091 0.01 2 1116 104 104 LEU HB3 H 1.215 0.01 2 1117 104 104 LEU HD1 H 0.562 0.01 . 1118 104 104 LEU HD2 H 0.581 0.01 . 1119 104 104 LEU HG H 1.277 0.01 1 1120 104 104 LEU C C 174.447 0.2 1 1121 104 104 LEU CA C 52.942 0.2 1 1122 104 104 LEU CB C 41.229 0.2 1 1123 104 104 LEU CD1 C 23.956 0.2 2 1124 104 104 LEU CD2 C 22.984 0.2 2 1125 104 104 LEU CG C 26.236 0.2 1 1126 104 104 LEU N N 121.079 0.2 1 1127 105 105 PHE H H 8.456 0.01 1 1128 105 105 PHE HA H 5.421 0.01 1 1129 105 105 PHE HB2 H 3.204 0.01 2 1130 105 105 PHE HB3 H 2.776 0.01 2 1131 105 105 PHE HD1 H 6.93 0.01 3 1132 105 105 PHE HD2 H 6.93 0.01 3 1133 105 105 PHE HE1 H 6.995 0.01 3 1134 105 105 PHE HE2 H 6.995 0.01 3 1135 105 105 PHE C C 176.165 0.2 1 1136 105 105 PHE CA C 55.048 0.2 1 1137 105 105 PHE CB C 40.411 0.2 1 1138 105 105 PHE N N 120.487 0.2 1 1139 106 106 ALA H H 8.861 0.01 1 1140 106 106 ALA HA H 4.148 0.01 1 1141 106 106 ALA HB H 1.367 0.01 . 1142 106 106 ALA CA C 52.657 0.2 1 1143 106 106 ALA CB C 17.661 0.2 1 1144 106 106 ALA N N 125.011 0.2 1 1145 107 107 GLY HA2 H 4.141 0.01 . 1146 107 107 GLY HA3 H 3.679 0.01 2 1147 107 107 GLY CA C 44.403 0.2 1 1148 108 108 GLY H H 8.017 0.01 1 1149 108 108 GLY HA2 H 3.713 0.01 . 1150 108 108 GLY HA3 H 4.211 0.01 2 1151 108 108 GLY C C 173.51 0.2 1 1152 108 108 GLY CA C 44.75 0.2 1 1153 108 108 GLY N N 106.91 0.2 1 1154 109 109 LYS H H 7.356 0.01 1 1155 109 109 LYS HA H 4.274 0.01 1 1156 109 109 LYS HB2 H 1.591 0.01 2 1157 109 109 LYS HB3 H 1.675 0.01 2 1158 109 109 LYS HD2 H 1.362 0.01 2 1159 109 109 LYS HD3 H 1.409 0.01 2 1160 109 109 LYS HE2 H 2.713 0.01 2 1161 109 109 LYS HE3 H 2.77 0.01 2 1162 109 109 LYS HG2 H 1.175 0.01 2 1163 109 109 LYS HG3 H 1.344 0.01 2 1164 109 109 LYS C C 174.103 0.2 1 1165 109 109 LYS CA C 55.836 0.2 1 1166 109 109 LYS CB C 32.237 0.2 1 1167 109 109 LYS CD C 27.941 0.2 1 1168 109 109 LYS CE C 41.044 0.2 1 1169 109 109 LYS CG C 24 0.2 1 1170 109 109 LYS N N 121.343 0.2 1 1171 110 110 VAL H H 8.195 0.01 1 1172 110 110 VAL HA H 5.214 0.01 1 1173 110 110 VAL HB H 1.792 0.01 1 1174 110 110 VAL HG1 H 0.819 0.01 . 1175 110 110 VAL HG2 H 0.693 0.01 . 1176 110 110 VAL C C 175.228 0.2 1 1177 110 110 VAL CA C 59.637 0.2 1 1178 110 110 VAL CB C 34.126 0.2 1 1179 110 110 VAL CG1 C 19.982 0.2 2 1180 110 110 VAL CG2 C 19.973 0.2 2 1181 110 110 VAL N N 124.067 0.2 1 1182 111 111 LEU H H 8.986 0.01 1 1183 111 111 LEU HA H 4.739 0.01 1 1184 111 111 LEU HB2 H 1.801 0.01 2 1185 111 111 LEU HB3 H 1.442 0.01 2 1186 111 111 LEU HD1 H 0.83 0.01 . 1187 111 111 LEU HD2 H 0.829 0.01 . 1188 111 111 LEU HG H 1.439 0.01 1 1189 111 111 LEU C C 173.447 0.2 1 1190 111 111 LEU CA C 52.839 0.2 1 1191 111 111 LEU CB C 45.866 0.2 1 1192 111 111 LEU CD1 C 24.036 0.2 2 1193 111 111 LEU CD2 C 22.932 0.2 2 1194 111 111 LEU CG C 26.059 0.2 1 1195 111 111 LEU N N 128.897 0.2 1 1196 112 112 LYS H H 8.599 0.01 1 1197 112 112 LYS HA H 4.996 0.01 1 1198 112 112 LYS HB2 H 1.653 0.01 2 1199 112 112 LYS HB3 H 1.581 0.01 2 1200 112 112 LYS HD2 H 1.506 0.01 2 1201 112 112 LYS HD3 H 1.506 0.01 2 1202 112 112 LYS HE2 H 2.833 0.01 2 1203 112 112 LYS HE3 H 2.833 0.01 2 1204 112 112 LYS HG2 H 1.197 0.01 2 1205 112 112 LYS HG3 H 1.326 0.01 2 1206 112 112 LYS C C 175.322 0.2 1 1207 112 112 LYS CA C 55.435 0.2 1 1208 112 112 LYS CB C 31.699 0.2 1 1209 112 112 LYS CD C 27.699 0.2 1 1210 112 112 LYS CE C 39.794 0.2 1 1211 112 112 LYS CG C 22.555 0.2 1 1212 112 112 LYS N N 127.974 0.2 1 1213 113 113 VAL H H 9.166 0.01 1 1214 113 113 VAL HA H 4.657 0.01 1 1215 113 113 VAL HB H 2.011 0.01 1 1216 113 113 VAL HG1 H 0.849 0.01 . 1217 113 113 VAL HG2 H 0.792 0.01 . 1218 113 113 VAL C C 172.416 0.2 1 1219 113 113 VAL CA C 58.683 0.2 1 1220 113 113 VAL CB C 34.422 0.2 1 1221 113 113 VAL CG1 C 20.489 0.2 2 1222 113 113 VAL CG2 C 19.266 0.2 2 1223 113 113 VAL N N 122.909 0.2 1 1224 114 114 VAL H H 8.083 0.01 1 1225 114 114 VAL HA H 4.691 0.01 1 1226 114 114 VAL HB H 1.769 0.01 1 1227 114 114 VAL HG1 H 0.662 0.01 . 1228 114 114 VAL HG2 H 0.759 0.01 . 1229 114 114 VAL C C 174.541 0.2 1 1230 114 114 VAL CA C 60.433 0.2 1 1231 114 114 VAL CB C 32.294 0.2 1 1232 114 114 VAL CG1 C 20.586 0.2 2 1233 114 114 VAL CG2 C 19.753 0.2 2 1234 114 114 VAL N N 122.559 0.2 1 1235 115 115 LEU H H 9.016 0.01 1 1236 115 115 LEU HA H 5.037 0.01 1 1237 115 115 LEU HB2 H 1.543 0.01 2 1238 115 115 LEU HB3 H 1.099 0.01 2 1239 115 115 LEU HD1 H 0.756 0.01 . 1240 115 115 LEU HD2 H 0.553 0.01 . 1241 115 115 LEU HG H 1.413 0.01 1 1242 115 115 LEU CA C 49.704 0.2 1 1243 115 115 LEU CB C 44.78 0.2 1 1244 115 115 LEU CD1 C 22.262 0.2 2 1245 115 115 LEU CD2 C 25.268 0.2 2 1246 115 115 LEU CG C 25.69 0.2 1 1247 115 115 LEU N N 126.348 0.2 1 1248 116 116 PRO HA H 4.951 0.01 1 1249 116 116 PRO HB2 H 2.187 0.01 2 1250 116 116 PRO HB3 H 1.954 0.01 2 1251 116 116 PRO HD2 H 4.164 0.01 2 1252 116 116 PRO HD3 H 3.714 0.01 2 1253 116 116 PRO HG2 H 2.405 0.01 2 1254 116 116 PRO HG3 H 2.136 0.01 2 1255 116 116 PRO CA C 60.98 0.2 1 1256 116 116 PRO CB C 31.53 0.2 1 1257 116 116 PRO CD C 49.706 0.2 1 1258 116 116 PRO CG C 26.296 0.2 1 1259 117 117 VAL H H 8.52 0.01 1 1260 117 117 VAL HA H 5.029 0.01 1 1261 117 117 VAL HB H 2.257 0.01 1 1262 117 117 VAL HG1 H 0.82 0.01 . 1263 117 117 VAL HG2 H 0.769 0.01 . 1264 117 117 VAL C C 176.447 0.2 1 1265 117 117 VAL CA C 60.308 0.2 1 1266 117 117 VAL CB C 30.041 0.2 1 1267 117 117 VAL CG1 C 21.385 0.2 2 1268 117 117 VAL CG2 C 21.722 0.2 2 1269 117 117 VAL N N 121.451 0.2 1 1270 118 118 GLU H H 9.355 0.01 1 1271 118 118 GLU HA H 4.834 0.01 1 1272 118 118 GLU HB2 H 1.855 0.01 2 1273 118 118 GLU HB3 H 1.855 0.01 2 1274 118 118 GLU HG2 H 2.165 0.01 2 1275 118 118 GLU HG3 H 2.165 0.01 2 1276 118 118 GLU C C 174.697 0.2 1 1277 118 118 GLU CA C 54.075 0.2 1 1278 118 118 GLU CB C 34.032 0.2 1 1279 118 118 GLU CG C 35.341 0.2 1 1280 118 118 GLU N N 126.86 0.2 1 1281 119 119 ALA H H 9.107 0.01 1 1282 119 119 ALA HA H 5.01 0.01 1 1283 119 119 ALA HB H 1.268 0.01 . 1284 119 119 ALA C C 174.353 0.2 1 1285 119 119 ALA CA C 50.021 0.2 1 1286 119 119 ALA CB C 16.005 0.2 1 1287 119 119 ALA N N 130.118 0.2 1 1288 120 120 ARG H H 7.924 0.01 1 1289 120 120 ARG HA H 4.114 0.01 1 1290 120 120 ARG HB2 H 1.402 0.01 2 1291 120 120 ARG HB3 H 1.323 0.01 2 1292 120 120 ARG HD2 H 2.274 0.01 2 1293 120 120 ARG HD3 H 2.127 0.01 2 1294 120 120 ARG HG2 H 0.823 0.01 2 1295 120 120 ARG HG3 H 0.641 0.01 2 1296 120 120 ARG CA C 56.273 0.2 1 1297 120 120 ARG CB C 30.38 0.2 1 1298 120 120 ARG CD C 42.211 0.2 1 1299 120 120 ARG CG C 24.99 0.2 1 1300 120 120 ARG N N 126.711 0.2 1 stop_ save_