data_15897 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structures of copper loaded form PCuA (cis conformation of the peptide bond involving the nitrogen of P14) ; _BMRB_accession_number 15897 _BMRB_flat_file_name bmr15897.str _Entry_type original _Submission_date 2008-07-29 _Accession_date 2008-07-29 _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)' 15896 'assignment of copper form (trans-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 A. . 6 Spyroulias Georgios A. . 7 Vila Alejandro J. . 8 Wang Shenlin . . stop_ _Journal_abbreviation 'Nat. Chem. Biol.' _Journal_volume 4 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 599 _Page_last 601 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 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 15896 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 _ICTVdb_decimal_code _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity_1 'Thermus thermophilus' Bacteria 274 . . Thermus thermophilus HB8 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 processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 400 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_15N_R2_11 _Saveframe_category NMR_applied_experiment _Experiment_name '15N R2' _Sample_label $sample_1 save_ save_15N_R1_12 _Saveframe_category NMR_applied_experiment _Experiment_name '15N R1' _Sample_label $sample_1 save_ save_1H-15N_NOE_13 _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 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 3.588 0.01 2 39 7 7 TRP HB3 H 3.219 0.01 2 40 7 7 TRP HD1 H 7.033 0.01 1 41 7 7 TRP HE1 H 10.064 0.01 1 42 7 7 TRP HE3 H 7.34 0.01 1 43 7 7 TRP HH2 H 6.697 0.01 1 44 7 7 TRP HZ2 H 6.851 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 CH2 C 122.609 0.2 1 52 7 7 TRP CZ2 C 113.799 0.2 1 53 7 7 TRP CZ3 C 120.763 0.2 1 54 7 7 TRP N N 119.256 0.2 1 55 7 7 TRP NE1 N 129.951 0.2 1 56 8 8 VAL H H 9.057 0.01 1 57 8 8 VAL HA H 4.149 0.01 1 58 8 8 VAL HB H 1.781 0.01 1 59 8 8 VAL HG1 H 0.632 0.01 . 60 8 8 VAL HG2 H 0.605 0.01 . 61 8 8 VAL C C 174.76 0.2 1 62 8 8 VAL CA C 59.868 0.2 1 63 8 8 VAL CB C 32.663 0.2 1 64 8 8 VAL CG1 C 20.22 0.2 2 65 8 8 VAL CG2 C 20.497 0.2 2 66 8 8 VAL N N 119.94 0.2 1 67 9 9 ARG H H 8.529 0.01 1 68 9 9 ARG HA H 5.043 0.01 1 69 9 9 ARG HB2 H 2.17 0.01 2 70 9 9 ARG HB3 H 2.17 0.01 2 71 9 9 ARG HD2 H 3.202 0.01 2 72 9 9 ARG HD3 H 3.379 0.01 2 73 9 9 ARG HG2 H 1.98 0.01 2 74 9 9 ARG HG3 H 1.98 0.01 2 75 9 9 ARG C C 175.358 0.2 1 76 9 9 ARG CA C 55.604 0.2 1 77 9 9 ARG CB C 30.882 0.2 1 78 9 9 ARG CD C 43.425 0.2 1 79 9 9 ARG CG C 25.374 0.2 1 80 9 9 ARG N N 129.62 0.2 1 81 10 10 PHE H H 8.359 0.01 1 82 10 10 PHE HA H 3.782 0.01 1 83 10 10 PHE HB2 H 2.772 0.01 2 84 10 10 PHE HB3 H 2.828 0.01 2 85 10 10 PHE HD1 H 7.028 0.01 3 86 10 10 PHE HD2 H 7.028 0.01 3 87 10 10 PHE HE1 H 7.34 0.01 3 88 10 10 PHE HE2 H 7.34 0.01 3 89 10 10 PHE C C 172.391 0.2 1 90 10 10 PHE CA C 58.933 0.2 1 91 10 10 PHE CB C 37.862 0.2 1 92 10 10 PHE CD1 C 130.226 0.2 3 93 10 10 PHE N N 127.852 0.2 1 94 11 11 SER H H 6.741 0.01 1 95 11 11 SER HA H 4.577 0.01 1 96 11 11 SER HB2 H 4.112 0.01 2 97 11 11 SER HB3 H 3.395 0.01 2 98 11 11 SER CA C 53.087 0.2 1 99 11 11 SER CB C 65.726 0.2 1 100 11 11 SER N N 118.611 0.2 1 101 12 12 PRO HA H 4.47 0.01 1 102 12 12 PRO HB2 H 2.21 0.01 2 103 12 12 PRO HB3 H 2.002 0.01 2 104 12 12 PRO HD2 H 3.487 0.01 2 105 12 12 PRO HD3 H 3.487 0.01 2 106 12 12 PRO HG2 H 1.898 0.01 2 107 12 12 PRO HG3 H 1.898 0.01 2 108 12 12 PRO C C 175.4 0.2 1 109 12 12 PRO CA C 62.354 0.2 1 110 12 12 PRO CB C 31.216 0.2 1 111 12 12 PRO CD C 49.896 0.2 1 112 12 12 PRO CG C 25.49 0.2 1 113 13 13 GLY H H 8.105 0.01 1 114 13 13 GLY HA2 H 4.322 0.01 . 115 13 13 GLY HA3 H 3.448 0.01 2 116 13 13 GLY CA C 42.845 0.2 1 117 13 13 GLY N N 107.025 0.2 1 118 14 14 PRO HA H 4.526 0.01 1 119 14 14 PRO HB2 H 2.287 0.01 2 120 14 14 PRO HB3 H 2.03 0.01 2 121 14 14 PRO HD2 H 3.347 0.01 2 122 14 14 PRO HD3 H 3.594 0.01 2 123 14 14 PRO HG2 H 1.883 0.01 2 124 14 14 PRO HG3 H 1.604 0.01 2 125 14 14 PRO C C 173.791 0.2 1 126 14 14 PRO CA C 62.822 0.2 1 127 14 14 PRO CB C 34.058 0.2 1 128 14 14 PRO CD C 49.596 0.2 1 129 14 14 PRO CG C 23.562 0.2 1 130 15 15 ASN H H 8.181 0.01 1 131 15 15 ASN HA H 5.775 0.01 1 132 15 15 ASN HB2 H 2.593 0.01 2 133 15 15 ASN HB3 H 2.651 0.01 2 134 15 15 ASN HD21 H 7.47 0.01 2 135 15 15 ASN HD22 H 6.709 0.01 2 136 15 15 ASN CA C 49.925 0.2 1 137 15 15 ASN CB C 40.815 0.2 1 138 15 15 ASN N N 119.141 0.2 1 139 15 15 ASN ND2 N 113.08 0.2 1 140 16 16 ALA H H 9.141 0.01 1 141 16 16 ALA HA H 4.84 0.01 1 142 16 16 ALA HB H 1.253 0.01 . 143 16 16 ALA C C 173.265 0.2 1 144 16 16 ALA CA C 50.252 0.2 1 145 16 16 ALA CB C 22.22 0.2 1 146 16 16 ALA N N 121.727 0.2 1 147 17 17 ALA H H 8.534 0.01 1 148 17 17 ALA HA H 5.262 0.01 1 149 17 17 ALA HB H 0.863 0.01 . 150 17 17 ALA C C 174.048 0.2 1 151 17 17 ALA CA C 49.571 0.2 1 152 17 17 ALA CB C 21.69 0.2 1 153 17 17 ALA N N 123.695 0.2 1 154 18 18 ALA H H 8.405 0.01 1 155 18 18 ALA HA H 4.501 0.01 1 156 18 18 ALA HB H 0.877 0.01 . 157 18 18 ALA C C 172.655 0.2 1 158 18 18 ALA CA C 48.854 0.2 1 159 18 18 ALA CB C 22.019 0.2 1 160 18 18 ALA N N 119.022 0.2 1 161 19 19 TYR H H 8.191 0.01 1 162 19 19 TYR HA H 4.345 0.01 1 163 19 19 TYR HB2 H 2.844 0.01 2 164 19 19 TYR HB3 H 1.134 0.01 2 165 19 19 TYR HE1 H 5.887 0.01 3 166 19 19 TYR HE2 H 5.887 0.01 3 167 19 19 TYR C C 173.09 0.2 1 168 19 19 TYR CA C 55.378 0.2 1 169 19 19 TYR CB C 39.888 0.2 1 170 19 19 TYR CE1 C 115.347 0.2 3 171 19 19 TYR N N 120.637 0.2 1 172 20 20 LEU H H 8.094 0.01 1 173 20 20 LEU HA H 4.988 0.01 1 174 20 20 LEU HB2 H 1.661 0.01 2 175 20 20 LEU HB3 H 2.269 0.01 2 176 20 20 LEU HD1 H 1.653 0.01 . 177 20 20 LEU HD2 H 1.612 0.01 . 178 20 20 LEU HG H 0.838 0.01 1 179 20 20 LEU C C 174.152 0.2 1 180 20 20 LEU CA C 55.086 0.2 1 181 20 20 LEU CB C 42.666 0.2 1 182 20 20 LEU CD1 C 24.644 0.2 2 183 20 20 LEU CD2 C 25.523 0.2 2 184 20 20 LEU CG C 27.074 0.2 1 185 20 20 LEU N N 115.29 0.2 1 186 21 21 THR H H 8.495 0.01 1 187 21 21 THR HA H 4.949 0.01 1 188 21 21 THR HB H 4.012 0.01 1 189 21 21 THR HG2 H 1.034 0.01 . 190 21 21 THR C C 171.865 0.2 1 191 21 21 THR CA C 61.481 0.2 1 192 21 21 THR CB C 69.106 0.2 1 193 21 21 THR CG2 C 21.106 0.2 1 194 21 21 THR N N 118.731 0.2 1 195 22 22 LEU H H 8.698 0.01 1 196 22 22 LEU HA H 4.771 0.01 1 197 22 22 LEU HB2 H 1.574 0.01 2 198 22 22 LEU HB3 H 1.35 0.01 2 199 22 22 LEU HD1 H 0.844 0.01 . 200 22 22 LEU HD2 H 0.869 0.01 . 201 22 22 LEU HG H 1.506 0.01 1 202 22 22 LEU C C 173.439 0.2 1 203 22 22 LEU CA C 52.758 0.2 1 204 22 22 LEU CB C 43.751 0.2 1 205 22 22 LEU CD1 C 25.09 0.2 2 206 22 22 LEU CD2 C 24.27 0.2 2 207 22 22 LEU CG C 25.872 0.2 1 208 22 22 LEU N N 128.471 0.2 1 209 23 23 GLU H H 8.421 0.01 1 210 23 23 GLU HA H 4.74 0.01 1 211 23 23 GLU HB2 H 1.877 0.01 2 212 23 23 GLU HB3 H 1.676 0.01 2 213 23 23 GLU HG2 H 2.059 0.01 2 214 23 23 GLU HG3 H 1.925 0.01 2 215 23 23 GLU C C 173.851 0.2 1 216 23 23 GLU CA C 54.093 0.2 1 217 23 23 GLU CB C 31.548 0.2 1 218 23 23 GLU CG C 35.775 0.2 1 219 23 23 GLU N N 123.41 0.2 1 220 24 24 ASN H H 8.319 0.01 1 221 24 24 ASN HA H 5.059 0.01 1 222 24 24 ASN HB2 H 2.116 0.01 2 223 24 24 ASN HB3 H 3.194 0.01 2 224 24 24 ASN HD21 H 7.499 0.01 2 225 24 24 ASN HD22 H 6.442 0.01 2 226 24 24 ASN C C 175.9 0.2 1 227 24 24 ASN CA C 47.644 0.2 1 228 24 24 ASN CB C 39.341 0.2 1 229 24 24 ASN N N 116.647 0.2 1 230 24 24 ASN ND2 N 112.346 0.2 1 231 25 25 PRO HA H 4.509 0.01 1 232 25 25 PRO HB2 H 2.127 0.01 2 233 25 25 PRO HB3 H 1.963 0.01 2 234 25 25 PRO HD2 H 3.525 0.01 2 235 25 25 PRO HD3 H 3.702 0.01 2 236 25 25 PRO HG2 H 1.776 0.01 2 237 25 25 PRO HG3 H 1.776 0.01 2 238 25 25 PRO C C 174.5 0.2 1 239 25 25 PRO CA C 62.116 0.2 1 240 25 25 PRO CB C 31.206 0.2 1 241 25 25 PRO CD C 49.332 0.2 1 242 25 25 PRO CG C 25.203 0.2 1 243 26 26 GLY H H 7.559 0.01 1 244 26 26 GLY HA2 H 4.236 0.01 . 245 26 26 GLY HA3 H 3.81 0.01 2 246 26 26 GLY C C 170.917 0.2 1 247 26 26 GLY CA C 43.632 0.2 1 248 26 26 GLY N N 107.617 0.2 1 249 27 27 ASP H H 7.929 0.01 1 250 27 27 ASP HA H 4.542 0.01 1 251 27 27 ASP HB2 H 2.67 0.01 2 252 27 27 ASP HB3 H 2.401 0.01 2 253 27 27 ASP C C 174.728 0.2 1 254 27 27 ASP CA C 53.951 0.2 1 255 27 27 ASP CB C 41.052 0.2 1 256 27 27 ASP N N 112.954 0.2 1 257 28 28 LEU H H 7.497 0.01 1 258 28 28 LEU HA H 4.788 0.01 1 259 28 28 LEU HB2 H 1.475 0.01 2 260 28 28 LEU HB3 H 1.392 0.01 2 261 28 28 LEU HD1 H 0.823 0.01 . 262 28 28 LEU HD2 H 0.845 0.01 . 263 28 28 LEU HG H 1.522 0.01 1 264 28 28 LEU C C 173.5 0.2 1 265 28 28 LEU CA C 50.801 0.2 1 266 28 28 LEU CB C 41.924 0.2 1 267 28 28 LEU CD1 C 24.062 0.2 2 268 28 28 LEU CD2 C 22.013 0.2 2 269 28 28 LEU CG C 26.013 0.2 1 270 28 28 LEU N N 119.95 0.2 1 271 29 29 PRO HA H 4.094 0.01 1 272 29 29 PRO HB2 H 1.598 0.01 2 273 29 29 PRO HB3 H 2.12 0.01 2 274 29 29 PRO HD2 H 3.692 0.01 2 275 29 29 PRO HD3 H 3.692 0.01 2 276 29 29 PRO HG2 H 1.979 0.01 2 277 29 29 PRO HG3 H 1.861 0.01 2 278 29 29 PRO C C 176.5 0.2 1 279 29 29 PRO CA C 62.036 0.2 1 280 29 29 PRO CB C 31.268 0.2 1 281 29 29 PRO CD C 49.682 0.2 1 282 29 29 PRO CG C 26.474 0.2 1 283 30 30 LEU H H 8.027 0.01 1 284 30 30 LEU HA H 4.643 0.01 1 285 30 30 LEU HB2 H 1.466 0.01 2 286 30 30 LEU HB3 H 1.328 0.01 2 287 30 30 LEU HD1 H 0.468 0.01 . 288 30 30 LEU HD2 H 0.388 0.01 . 289 30 30 LEU HG H 1.35 0.01 1 290 30 30 LEU C C 174.572 0.2 1 291 30 30 LEU CA C 52.257 0.2 1 292 30 30 LEU CB C 44.6 0.2 1 293 30 30 LEU CD1 C 22.812 0.2 2 294 30 30 LEU CD2 C 23.067 0.2 2 295 30 30 LEU CG C 25.898 0.2 1 296 30 30 LEU N N 122.866 0.2 1 297 31 31 ARG H H 9.159 0.01 1 298 31 31 ARG HA H 4.919 0.01 1 299 31 31 ARG HB2 H 1.509 0.01 2 300 31 31 ARG HB3 H 1.626 0.01 2 301 31 31 ARG HD2 H 2.467 0.01 2 302 31 31 ARG HD3 H 2.133 0.01 2 303 31 31 ARG HG2 H 1.228 0.01 2 304 31 31 ARG HG3 H 1.144 0.01 2 305 31 31 ARG C C 173.229 0.2 1 306 31 31 ARG CA C 54.789 0.2 1 307 31 31 ARG CB C 31.11 0.2 1 308 31 31 ARG CD C 42.044 0.2 1 309 31 31 ARG CG C 27.056 0.2 1 310 31 31 ARG N N 124.72 0.2 1 311 32 32 LEU H H 9.046 0.01 1 312 32 32 LEU HA H 4.16 0.01 1 313 32 32 LEU HB2 H 1.061 0.01 2 314 32 32 LEU HB3 H 1.908 0.01 2 315 32 32 LEU HD1 H 0.529 0.01 . 316 32 32 LEU HD2 H 0.646 0.01 . 317 32 32 LEU HG H 1.276 0.01 1 318 32 32 LEU C C 175.134 0.2 1 319 32 32 LEU CA C 54.123 0.2 1 320 32 32 LEU CB C 42.657 0.2 1 321 32 32 LEU CD1 C 22.475 0.2 2 322 32 32 LEU CD2 C 25.735 0.2 2 323 32 32 LEU CG C 26.1 0.2 1 324 32 32 LEU N N 131.334 0.2 1 325 33 33 VAL H H 8.781 0.01 1 326 33 33 VAL HA H 4.82 0.01 1 327 33 33 VAL HB H 2.43 0.01 1 328 33 33 VAL HG1 H 0.841 0.01 . 329 33 33 VAL HG2 H 0.479 0.01 . 330 33 33 VAL C C 175.259 0.2 1 331 33 33 VAL CA C 59.944 0.2 1 332 33 33 VAL CB C 31.836 0.2 1 333 33 33 VAL CG1 C 20.591 0.2 2 334 33 33 VAL CG2 C 16.828 0.2 2 335 33 33 VAL N N 117.071 0.2 1 336 34 34 GLY H H 7.607 0.01 1 337 34 34 GLY HA2 H 3.835 0.01 . 338 34 34 GLY HA3 H 4.164 0.01 2 339 34 34 GLY C C 168.886 0.2 1 340 34 34 GLY CA C 44.77 0.2 1 341 34 34 GLY N N 107.339 0.2 1 342 35 35 ALA H H 8.519 0.01 1 343 35 35 ALA HA H 5.139 0.01 1 344 35 35 ALA HB H 0.642 0.01 . 345 35 35 ALA C C 173.947 0.2 1 346 35 35 ALA CA C 50.408 0.2 1 347 35 35 ALA CB C 21.999 0.2 1 348 35 35 ALA N N 119.179 0.2 1 349 36 36 ARG H H 8.322 0.01 1 350 36 36 ARG HA H 4.462 0.01 1 351 36 36 ARG HB2 H 1.701 0.01 2 352 36 36 ARG HB3 H 1.701 0.01 2 353 36 36 ARG HD2 H 3.061 0.01 2 354 36 36 ARG HD3 H 3.061 0.01 2 355 36 36 ARG HG2 H 1.449 0.01 2 356 36 36 ARG HG3 H 1.449 0.01 2 357 36 36 ARG C C 172.416 0.2 1 358 36 36 ARG CA C 54.245 0.2 1 359 36 36 ARG CB C 32.742 0.2 1 360 36 36 ARG CD C 42.567 0.2 1 361 36 36 ARG CG C 26.323 0.2 1 362 36 36 ARG N N 114.133 0.2 1 363 37 37 THR H H 8.953 0.01 1 364 37 37 THR HA H 5.101 0.01 1 365 37 37 THR HB H 4.258 0.01 1 366 37 37 THR HG1 H 5.662 0.01 1 367 37 37 THR HG2 H 0.751 0.01 . 368 37 37 THR CA C 56.756 0.2 1 369 37 37 THR CB C 69.059 0.2 1 370 37 37 THR CG2 C 18.765 0.2 1 371 37 37 THR N N 117.473 0.2 1 372 38 38 PRO HA H 4.403 0.01 1 373 38 38 PRO HB2 H 2.343 0.01 2 374 38 38 PRO HB3 H 1.808 0.01 2 375 38 38 PRO HD2 H 3.75 0.01 2 376 38 38 PRO HD3 H 3.867 0.01 2 377 38 38 PRO HG2 H 1.888 0.01 2 378 38 38 PRO HG3 H 1.888 0.01 2 379 38 38 PRO C C 174.5 0.2 1 380 38 38 PRO CA C 63.098 0.2 1 381 38 38 PRO CB C 31.696 0.2 1 382 38 38 PRO CD C 51.552 0.2 1 383 38 38 PRO CG C 26.536 0.2 1 384 39 39 VAL H H 7.154 0.01 1 385 39 39 VAL HA H 4.164 0.01 1 386 39 39 VAL HB H 2.281 0.01 1 387 39 39 VAL HG1 H 0.746 0.01 . 388 39 39 VAL HG2 H 0.834 0.01 . 389 39 39 VAL C C 173.072 0.2 1 390 39 39 VAL CA C 60.904 0.2 1 391 39 39 VAL CB C 31.699 0.2 1 392 39 39 VAL CG1 C 18.8 0.2 2 393 39 39 VAL CG2 C 19.637 0.2 2 394 39 39 VAL N N 108.397 0.2 1 395 40 40 ALA H H 7.494 0.01 1 396 40 40 ALA HA H 4.904 0.01 1 397 40 40 ALA HB H 0.953 0.01 . 398 40 40 ALA C C 174.322 0.2 1 399 40 40 ALA CA C 49.311 0.2 1 400 40 40 ALA CB C 21.337 0.2 1 401 40 40 ALA N N 122.054 0.2 1 402 41 41 GLU H H 8.104 0.01 1 403 41 41 GLU HA H 3.915 0.01 1 404 41 41 GLU HB2 H 2.077 0.01 2 405 41 41 GLU HB3 H 2.136 0.01 2 406 41 41 GLU HG2 H 2.408 0.01 2 407 41 41 GLU HG3 H 2.282 0.01 2 408 41 41 GLU C C 176.384 0.2 1 409 41 41 GLU CA C 58.372 0.2 1 410 41 41 GLU CB C 29.17 0.2 1 411 41 41 GLU CG C 35.032 0.2 1 412 41 41 GLU N N 122.888 0.2 1 413 42 42 ARG H H 8.11 0.01 1 414 42 42 ARG HA H 4.583 0.01 1 415 42 42 ARG HB2 H 1.767 0.01 2 416 42 42 ARG HB3 H 1.672 0.01 2 417 42 42 ARG HD2 H 3.126 0.01 2 418 42 42 ARG HD3 H 3.126 0.01 2 419 42 42 ARG HG2 H 1.357 0.01 2 420 42 42 ARG HG3 H 1.477 0.01 2 421 42 42 ARG C C 171.823 0.2 1 422 42 42 ARG CA C 54.185 0.2 1 423 42 42 ARG CB C 33.051 0.2 1 424 42 42 ARG CD C 42.542 0.2 1 425 42 42 ARG CG C 26.473 0.2 1 426 42 42 ARG N N 113.819 0.2 1 427 43 43 VAL H H 8.434 0.01 1 428 43 43 VAL HA H 5.053 0.01 1 429 43 43 VAL HB H 1.736 0.01 1 430 43 43 VAL HG1 H 0.588 0.01 . 431 43 43 VAL HG2 H 0.526 0.01 . 432 43 43 VAL C C 174.916 0.2 1 433 43 43 VAL CA C 59.139 0.2 1 434 43 43 VAL CB C 32.537 0.2 1 435 43 43 VAL CG1 C 21.969 0.2 2 436 43 43 VAL CG2 C 21.968 0.2 2 437 43 43 VAL N N 119.918 0.2 1 438 44 44 GLU H H 8.728 0.01 1 439 44 44 GLU HA H 4.617 0.01 1 440 44 44 GLU HB2 H 1.413 0.01 2 441 44 44 GLU HB3 H 1.786 0.01 2 442 44 44 GLU HG2 H 2.074 0.01 2 443 44 44 GLU HG3 H 2.248 0.01 2 444 44 44 GLU C C 174.01 0.2 1 445 44 44 GLU CA C 52.837 0.2 1 446 44 44 GLU CB C 33.531 0.2 1 447 44 44 GLU CG C 35.57 0.2 1 448 44 44 GLU N N 124.722 0.2 1 449 45 45 LEU H H 8.874 0.01 1 450 45 45 LEU HA H 4.234 0.01 1 451 45 45 LEU HB2 H 1.421 0.01 2 452 45 45 LEU HB3 H 1.361 0.01 2 453 45 45 LEU HD1 H 0.182 0.01 . 454 45 45 LEU HD2 H 0.29 0.01 . 455 45 45 LEU HG H 1.217 0.01 1 456 45 45 LEU C C 173.791 0.2 1 457 45 45 LEU CA C 53.412 0.2 1 458 45 45 LEU CB C 41.074 0.2 1 459 45 45 LEU CD1 C 22.282 0.2 2 460 45 45 LEU CD2 C 23.961 0.2 2 461 45 45 LEU CG C 25.995 0.2 1 462 45 45 LEU N N 124.354 0.2 1 463 46 46 HIS H H 9.001 0.01 1 464 46 46 HIS HA H 5.326 0.01 1 465 46 46 HIS HB2 H 1.424 0.01 2 466 46 46 HIS HB3 H 2.265 0.01 2 467 46 46 HIS HD2 H 6.504 0.01 1 468 46 46 HIS C C 173.166 0.2 1 469 46 46 HIS CA C 52.02 0.2 1 470 46 46 HIS CB C 34.356 0.2 1 471 46 46 HIS CD2 C 115.763 0.2 1 472 46 46 HIS N N 124.258 0.2 1 473 47 47 GLU H H 8.755 0.01 1 474 47 47 GLU HA H 4.494 0.01 1 475 47 47 GLU HB2 H 1.996 0.01 2 476 47 47 GLU HB3 H 1.805 0.01 2 477 47 47 GLU HG2 H 2.024 0.01 2 478 47 47 GLU HG3 H 1.725 0.01 2 479 47 47 GLU C C 174.478 0.2 1 480 47 47 GLU CA C 52.727 0.2 1 481 47 47 GLU CB C 32.313 0.2 1 482 47 47 GLU CG C 34.019 0.2 1 483 47 47 GLU N N 116.175 0.2 1 484 48 48 THR H H 7.894 0.01 1 485 48 48 THR HA H 5.025 0.01 1 486 48 48 THR HB H 3.59 0.01 1 487 48 48 THR HG2 H 1.083 0.01 . 488 48 48 THR C C 172.666 0.2 1 489 48 48 THR CA C 61.429 0.2 1 490 48 48 THR CB C 68.988 0.2 1 491 48 48 THR CG2 C 20.787 0.2 1 492 48 48 THR N N 119.497 0.2 1 493 49 49 PHE H H 8.507 0.01 1 494 49 49 PHE HA H 4.915 0.01 1 495 49 49 PHE HB2 H 2.6 0.01 2 496 49 49 PHE HB3 H 2.957 0.01 2 497 49 49 PHE HD1 H 6.698 0.01 3 498 49 49 PHE HD2 H 6.698 0.01 3 499 49 49 PHE HE1 H 6.883 0.01 3 500 49 49 PHE HE2 H 6.883 0.01 3 501 49 49 PHE C C 171.104 0.2 1 502 49 49 PHE CA C 54.232 0.2 1 503 49 49 PHE CB C 41.079 0.2 1 504 49 49 PHE CE1 C 129.335 0.2 3 505 49 49 PHE N N 124.831 0.2 1 506 50 50 MET H H 8.524 0.01 1 507 50 50 MET HA H 5.048 0.01 1 508 50 50 MET HB2 H 1.837 0.01 2 509 50 50 MET HB3 H 1.788 0.01 2 510 50 50 MET HE H 1.87 0.01 . 511 50 50 MET HG2 H 2.412 0.01 2 512 50 50 MET HG3 H 2.386 0.01 2 513 50 50 MET C C 174.635 0.2 1 514 50 50 MET CA C 52.931 0.2 1 515 50 50 MET CB C 33.89 0.2 1 516 50 50 MET CE C 15.78 0.2 1 517 50 50 MET CG C 31.628 0.2 1 518 50 50 MET N N 119.502 0.2 1 519 51 51 ARG H H 8.753 0.01 1 520 51 51 ARG HA H 4.592 0.01 1 521 51 51 ARG HB2 H 1.648 0.01 2 522 51 51 ARG HB3 H 1.552 0.01 2 523 51 51 ARG HD2 H 3.019 0.01 2 524 51 51 ARG HD3 H 3.019 0.01 2 525 51 51 ARG HG2 H 1.416 0.01 2 526 51 51 ARG HG3 H 1.304 0.01 2 527 51 51 ARG C C 173.135 0.2 1 528 51 51 ARG CA C 53.562 0.2 1 529 51 51 ARG CB C 32.491 0.2 1 530 51 51 ARG CD C 42.749 0.2 1 531 51 51 ARG CG C 25.913 0.2 1 532 51 51 ARG N N 123.572 0.2 1 533 52 52 GLU H H 8.508 0.01 1 534 52 52 GLU HA H 4.928 0.01 1 535 52 52 GLU HB2 H 1.727 0.01 2 536 52 52 GLU HB3 H 1.799 0.01 2 537 52 52 GLU HG2 H 1.843 0.01 2 538 52 52 GLU HG3 H 1.923 0.01 2 539 52 52 GLU C C 175.166 0.2 1 540 52 52 GLU CA C 54.604 0.2 1 541 52 52 GLU CB C 30.024 0.2 1 542 52 52 GLU CG C 35.893 0.2 1 543 52 52 GLU N N 122.798 0.2 1 544 53 53 VAL H H 8.921 0.01 1 545 53 53 VAL HA H 4.105 0.01 1 546 53 53 VAL HB H 1.828 0.01 1 547 53 53 VAL HG1 H 0.83 0.01 . 548 53 53 VAL HG2 H 0.747 0.01 . 549 53 53 VAL C C 174.843 0.2 1 550 53 53 VAL CA C 60.806 0.2 1 551 53 53 VAL CB C 33.318 0.2 1 552 53 53 VAL CG1 C 19.622 0.2 2 553 53 53 VAL CG2 C 19.798 0.2 2 554 53 53 VAL N N 126.351 0.2 1 555 54 54 GLU H H 9.384 0.01 1 556 54 54 GLU HA H 3.744 0.01 1 557 54 54 GLU HB2 H 1.872 0.01 2 558 54 54 GLU HB3 H 2.138 0.01 2 559 54 54 GLU HG2 H 2.174 0.01 2 560 54 54 GLU HG3 H 2.143 0.01 2 561 54 54 GLU C C 175.572 0.2 1 562 54 54 GLU CA C 56.102 0.2 1 563 54 54 GLU CB C 26.562 0.2 1 564 54 54 GLU CG C 35.635 0.2 1 565 54 54 GLU N N 127.242 0.2 1 566 55 55 GLY H H 8.512 0.01 1 567 55 55 GLY HA2 H 4.032 0.01 . 568 55 55 GLY HA3 H 3.551 0.01 2 569 55 55 GLY C C 172.947 0.2 1 570 55 55 GLY CA C 44.596 0.2 1 571 55 55 GLY N N 103.958 0.2 1 572 56 56 LYS H H 7.783 0.01 1 573 56 56 LYS HA H 4.501 0.01 1 574 56 56 LYS HB2 H 1.703 0.01 2 575 56 56 LYS HB3 H 1.624 0.01 2 576 56 56 LYS HD2 H 1.575 0.01 2 577 56 56 LYS HD3 H 1.575 0.01 2 578 56 56 LYS HE2 H 2.894 0.01 2 579 56 56 LYS HE3 H 2.894 0.01 2 580 56 56 LYS HG2 H 1.577 0.01 2 581 56 56 LYS HG3 H 1.291 0.01 2 582 56 56 LYS C C 174.166 0.2 1 583 56 56 LYS CA C 53.571 0.2 1 584 56 56 LYS CB C 33.477 0.2 1 585 56 56 LYS CD C 28.041 0.2 1 586 56 56 LYS CE C 41.198 0.2 1 587 56 56 LYS CG C 23.648 0.2 1 588 56 56 LYS N N 120.957 0.2 1 589 57 57 LYS H H 8.425 0.01 1 590 57 57 LYS HA H 4.602 0.01 1 591 57 57 LYS HB2 H 1.514 0.01 2 592 57 57 LYS HB3 H 1.663 0.01 2 593 57 57 LYS HD2 H 1.494 0.01 2 594 57 57 LYS HD3 H 1.494 0.01 2 595 57 57 LYS HE2 H 2.848 0.01 2 596 57 57 LYS HE3 H 2.848 0.01 2 597 57 57 LYS HG2 H 1.394 0.01 2 598 57 57 LYS HG3 H 1.239 0.01 2 599 57 57 LYS C C 175.509 0.2 1 600 57 57 LYS CA C 55.117 0.2 1 601 57 57 LYS CB C 31.811 0.2 1 602 57 57 LYS CD C 28.128 0.2 1 603 57 57 LYS CE C 41.225 0.2 1 604 57 57 LYS CG C 24.307 0.2 1 605 57 57 LYS N N 122.34 0.2 1 606 58 58 VAL H H 8.921 0.01 1 607 58 58 VAL HA H 4.222 0.01 1 608 58 58 VAL HB H 1.831 0.01 1 609 58 58 VAL HG1 H 0.702 0.01 . 610 58 58 VAL HG2 H 0.758 0.01 . 611 58 58 VAL C C 173.791 0.2 1 612 58 58 VAL CA C 59.954 0.2 1 613 58 58 VAL CB C 34.153 0.2 1 614 58 58 VAL CG1 C 19.972 0.2 2 615 58 58 VAL CG2 C 19.566 0.2 2 616 58 58 VAL N N 123.408 0.2 1 617 59 59 MET H H 8.457 0.01 1 618 59 59 MET HA H 4.849 0.01 1 619 59 59 MET HB2 H 2.462 0.01 2 620 59 59 MET HB3 H 1.811 0.01 2 621 59 59 MET HE H 2.054 0.01 . 622 59 59 MET HG2 H 2.403 0.01 2 623 59 59 MET HG3 H 2.403 0.01 2 624 59 59 MET C C 175.353 0.2 1 625 59 59 MET CA C 53.861 0.2 1 626 59 59 MET CB C 32.43 0.2 1 627 59 59 MET CE C 16.683 0.2 1 628 59 59 MET CG C 34.1 0.2 1 629 59 59 MET N N 125.178 0.2 1 630 60 60 GLY H H 8.272 0.01 1 631 60 60 GLY HA2 H 4.191 0.01 . 632 60 60 GLY HA3 H 2.84 0.01 2 633 60 60 GLY C C 170.323 0.2 1 634 60 60 GLY CA C 43.012 0.2 1 635 60 60 GLY N N 112.04 0.2 1 636 61 61 MET H H 8.198 0.01 1 637 61 61 MET HA H 5.684 0.01 1 638 61 61 MET HB2 H 2.083 0.01 2 639 61 61 MET HB3 H 1.757 0.01 2 640 61 61 MET HE H 1.839 0.01 . 641 61 61 MET HG2 H 2.65 0.01 2 642 61 61 MET HG3 H 2.615 0.01 2 643 61 61 MET C C 174.635 0.2 1 644 61 61 MET CA C 52.871 0.2 1 645 61 61 MET CB C 34.616 0.2 1 646 61 61 MET CE C 16.798 0.2 1 647 61 61 MET CG C 31.988 0.2 1 648 61 61 MET N N 115.078 0.2 1 649 62 62 ARG H H 8.344 0.01 1 650 62 62 ARG HA H 4.658 0.01 1 651 62 62 ARG HB2 H 1.676 0.01 2 652 62 62 ARG HB3 H 1.728 0.01 2 653 62 62 ARG HD2 H 2.732 0.01 2 654 62 62 ARG HD3 H 2.102 0.01 2 655 62 62 ARG HG2 H 1.405 0.01 2 656 62 62 ARG HG3 H 1.321 0.01 2 657 62 62 ARG C C 177.5 0.2 1 658 62 62 ARG CA C 52.066 0.2 1 659 62 62 ARG CB C 29.784 0.2 1 660 62 62 ARG CD C 42.626 0.2 1 661 62 62 ARG CG C 24.67 0.2 1 662 62 62 ARG N N 117.326 0.2 1 663 63 63 PRO HA H 5.383 0.01 1 664 63 63 PRO HB2 H 2.202 0.01 2 665 63 63 PRO HB3 H 1.829 0.01 2 666 63 63 PRO HD2 H 3.522 0.01 2 667 63 63 PRO HD3 H 3.522 0.01 2 668 63 63 PRO HG2 H 1.863 0.01 2 669 63 63 PRO HG3 H 1.717 0.01 2 670 63 63 PRO C C 176.5 0.2 1 671 63 63 PRO CA C 61.358 0.2 1 672 63 63 PRO CB C 31.341 0.2 1 673 63 63 PRO CD C 49.976 0.2 1 674 63 63 PRO CG C 26.364 0.2 1 675 64 64 VAL H H 8.286 0.01 1 676 64 64 VAL HA H 4.649 0.01 1 677 64 64 VAL HB H 1.913 0.01 1 678 64 64 VAL HG1 H 0.804 0.01 . 679 64 64 VAL HG2 H 0.525 0.01 . 680 64 64 VAL C C 176.3 0.2 1 681 64 64 VAL CA C 56.659 0.2 1 682 64 64 VAL CB C 32.864 0.2 1 683 64 64 VAL CG1 C 21.324 0.2 2 684 64 64 VAL CG2 C 17.901 0.2 2 685 64 64 VAL N N 115.863 0.2 1 686 65 65 PRO HA H 4.297 0.01 1 687 65 65 PRO HB2 H 2.266 0.01 2 688 65 65 PRO HB3 H 1.954 0.01 2 689 65 65 PRO HD2 H 3.513 0.01 2 690 65 65 PRO HD3 H 3.542 0.01 2 691 65 65 PRO HG2 H 1.942 0.01 2 692 65 65 PRO HG3 H 1.714 0.01 2 693 65 65 PRO CA C 63.814 0.2 1 694 65 65 PRO CB C 31.057 0.2 1 695 65 65 PRO CD C 49.635 0.2 1 696 65 65 PRO CG C 26.228 0.2 1 697 66 66 PHE H H 6.539 0.01 1 698 66 66 PHE HA H 4.979 0.01 1 699 66 66 PHE HB2 H 3.304 0.01 2 700 66 66 PHE HB3 H 2.641 0.01 2 701 66 66 PHE HD1 H 6.685 0.01 3 702 66 66 PHE HD2 H 6.685 0.01 3 703 66 66 PHE HE1 H 7.202 0.01 3 704 66 66 PHE HE2 H 7.202 0.01 3 705 66 66 PHE C C 171.76 0.2 1 706 66 66 PHE CA C 55.166 0.2 1 707 66 66 PHE CB C 39.584 0.2 1 708 66 66 PHE CD1 C 130.596 0.2 3 709 66 66 PHE CE1 C 128.772 0.2 3 710 66 66 PHE N N 107.899 0.2 1 711 67 67 LEU H H 8.525 0.01 1 712 67 67 LEU HA H 4.374 0.01 1 713 67 67 LEU HB2 H 1.16 0.01 2 714 67 67 LEU HB3 H 1.072 0.01 2 715 67 67 LEU HD1 H 0.217 0.01 . 716 67 67 LEU HD2 H 0.143 0.01 . 717 67 67 LEU HG H 1.092 0.01 1 718 67 67 LEU C C 173.729 0.2 1 719 67 67 LEU CA C 53.229 0.2 1 720 67 67 LEU CB C 45.119 0.2 1 721 67 67 LEU CD1 C 23.278 0.2 2 722 67 67 LEU CD2 C 23.144 0.2 2 723 67 67 LEU CG C 25.475 0.2 1 724 67 67 LEU N N 118.033 0.2 1 725 68 68 GLU H H 8.892 0.01 1 726 68 68 GLU HA H 5.054 0.01 1 727 68 68 GLU HB2 H 1.947 0.01 2 728 68 68 GLU HB3 H 1.849 0.01 2 729 68 68 GLU HG2 H 1.855 0.01 2 730 68 68 GLU HG3 H 2.002 0.01 2 731 68 68 GLU C C 173.916 0.2 1 732 68 68 GLU CA C 54.683 0.2 1 733 68 68 GLU CB C 31.212 0.2 1 734 68 68 GLU CG C 37.201 0.2 1 735 68 68 GLU N N 125.526 0.2 1 736 69 69 VAL H H 9.241 0.01 1 737 69 69 VAL HA H 4.464 0.01 1 738 69 69 VAL HB H 2.078 0.01 1 739 69 69 VAL HG1 H 0.859 0.01 . 740 69 69 VAL HG2 H 0.806 0.01 . 741 69 69 VAL C C 178.2 0.2 1 742 69 69 VAL CA C 57.555 0.2 1 743 69 69 VAL CB C 31.571 0.2 1 744 69 69 VAL CG1 C 21.663 0.2 2 745 69 69 VAL CG2 C 19.07 0.2 2 746 69 69 VAL N N 126.708 0.2 1 747 70 70 PRO C C 178.1 0.2 1 748 71 71 PRO HA H 3.921 0.01 1 749 71 71 PRO HB2 H 1.858 0.01 2 750 71 71 PRO HB3 H 1.745 0.01 2 751 71 71 PRO HD2 H 3.515 0.01 2 752 71 71 PRO HD3 H 3.31 0.01 2 753 71 71 PRO HG2 H 1.316 0.01 2 754 71 71 PRO HG3 H 1.977 0.01 2 755 71 71 PRO CA C 62.6 0.2 1 756 71 71 PRO CB C 31.286 0.2 1 757 71 71 PRO CD C 49.956 0.2 1 758 71 71 PRO CG C 26.637 0.2 1 759 72 72 LYS H H 8.238 0.01 1 760 72 72 LYS HA H 4.034 0.01 1 761 72 72 LYS HB2 H 1.838 0.01 2 762 72 72 LYS HB3 H 1.927 0.01 2 763 72 72 LYS HD2 H 1.449 0.01 2 764 72 72 LYS HD3 H 1.449 0.01 2 765 72 72 LYS HE2 H 2.82 0.01 2 766 72 72 LYS HE3 H 2.82 0.01 2 767 72 72 LYS HG2 H 1.295 0.01 2 768 72 72 LYS HG3 H 1.112 0.01 2 769 72 72 LYS C C 175.603 0.2 1 770 72 72 LYS CA C 56.18 0.2 1 771 72 72 LYS CB C 28.157 0.2 1 772 72 72 LYS CD C 27.301 0.2 1 773 72 72 LYS CE C 41.728 0.2 1 774 72 72 LYS CG C 23.94 0.2 1 775 72 72 LYS N N 120.21 0.2 1 776 73 73 GLY H H 7.96 0.01 1 777 73 73 GLY HA2 H 3.411 0.01 . 778 73 73 GLY HA3 H 4.446 0.01 2 779 73 73 GLY C C 171.385 0.2 1 780 73 73 GLY CA C 43.727 0.2 1 781 73 73 GLY N N 107.163 0.2 1 782 74 74 ARG H H 8.237 0.01 1 783 74 74 ARG HA H 5.316 0.01 1 784 74 74 ARG HB2 H 1.681 0.01 2 785 74 74 ARG HB3 H 1.542 0.01 2 786 74 74 ARG HD2 H 3.054 0.01 2 787 74 74 ARG HD3 H 2.981 0.01 2 788 74 74 ARG HG2 H 1.299 0.01 2 789 74 74 ARG HG3 H 1.347 0.01 2 790 74 74 ARG C C 174.135 0.2 1 791 74 74 ARG CA C 53.748 0.2 1 792 74 74 ARG CB C 32.891 0.2 1 793 74 74 ARG CD C 42.813 0.2 1 794 74 74 ARG CG C 25.177 0.2 1 795 74 74 ARG N N 116.55 0.2 1 796 75 75 VAL H H 8.854 0.01 1 797 75 75 VAL HA H 4.43 0.01 1 798 75 75 VAL HB H 1.853 0.01 1 799 75 75 VAL HG1 H 0.965 0.01 . 800 75 75 VAL HG2 H 0.856 0.01 . 801 75 75 VAL C C 172.291 0.2 1 802 75 75 VAL CA C 60.247 0.2 1 803 75 75 VAL CB C 34.656 0.2 1 804 75 75 VAL CG1 C 21.1 0.2 2 805 75 75 VAL CG2 C 20.262 0.2 2 806 75 75 VAL N N 120.236 0.2 1 807 76 76 GLU H H 8.647 0.01 1 808 76 76 GLU HA H 4.631 0.01 1 809 76 76 GLU HB2 H 1.92 0.01 2 810 76 76 GLU HB3 H 1.81 0.01 2 811 76 76 GLU HG2 H 2.118 0.01 2 812 76 76 GLU HG3 H 2.143 0.01 2 813 76 76 GLU C C 173.791 0.2 1 814 76 76 GLU CA C 54.673 0.2 1 815 76 76 GLU CB C 30.362 0.2 1 816 76 76 GLU CG C 35.837 0.2 1 817 76 76 GLU N N 125.595 0.2 1 818 77 77 LEU H H 8.965 0.01 1 819 77 77 LEU HA H 4.781 0.01 1 820 77 77 LEU HB2 H 2.224 0.01 2 821 77 77 LEU HB3 H 1.728 0.01 2 822 77 77 LEU HD1 H 0.577 0.01 . 823 77 77 LEU HD2 H 0.033 0.01 . 824 77 77 LEU HG H 1.226 0.01 1 825 77 77 LEU C C 175.353 0.2 1 826 77 77 LEU CA C 56.211 0.2 1 827 77 77 LEU CB C 39.787 0.2 1 828 77 77 LEU CD1 C 23.568 0.2 2 829 77 77 LEU CD2 C 25.279 0.2 2 830 77 77 LEU CG C 28.7 0.2 1 831 77 77 LEU N N 129.683 0.2 1 832 78 78 LYS H H 8.586 0.01 1 833 78 78 LYS HB2 H 1.654 0.01 2 834 78 78 LYS HB3 H 1.571 0.01 2 835 78 78 LYS C C 172.9 0.2 1 836 78 78 LYS CA C 52.793 0.2 1 837 78 78 LYS CB C 32.681 0.2 1 838 78 78 LYS CE C 41.292 0.2 1 839 78 78 LYS N N 121.609 0.2 1 840 79 79 PRO C C 174.1 0.2 1 841 80 80 GLY HA2 H 4.111 0.01 . 842 80 80 GLY HA3 H 3.481 0.01 2 843 80 80 GLY C C 172 0.2 1 844 80 80 GLY CA C 44.361 0.2 1 845 81 81 GLY H H 8.315 0.01 1 846 81 81 GLY HA2 H 3.7 0.01 . 847 81 81 GLY HA3 H 4.664 0.01 2 848 81 81 GLY C C 175.916 0.2 1 849 81 81 GLY CA C 43.383 0.2 1 850 81 81 GLY N N 109.989 0.2 1 851 82 82 TYR H H 9.768 0.01 1 852 82 82 TYR HA H 5.37 0.01 1 853 82 82 TYR HB2 H 2.742 0.01 2 854 82 82 TYR HB3 H 2.795 0.01 2 855 82 82 TYR HD1 H 7.186 0.01 3 856 82 82 TYR HD2 H 7.186 0.01 3 857 82 82 TYR HE1 H 6.854 0.01 3 858 82 82 TYR HE2 H 6.854 0.01 3 859 82 82 TYR C C 174.01 0.2 1 860 82 82 TYR CA C 57.726 0.2 1 861 82 82 TYR CB C 38.731 0.2 1 862 82 82 TYR CD1 C 132.196 0.2 3 863 82 82 TYR CD2 C 131.569 0.2 3 864 82 82 TYR CE1 C 117.62 0.2 3 865 82 82 TYR N N 129.894 0.2 1 866 83 83 HIS H H 8.606 0.01 1 867 83 83 HIS HA H 4.468 0.01 1 868 83 83 HIS HB2 H 3.388 0.01 2 869 83 83 HIS HB3 H 2.654 0.01 2 870 83 83 HIS HD2 H 6.308 0.01 1 871 83 83 HIS HE1 H 7.421 0.01 1 872 83 83 HIS C C 171.542 0.2 1 873 83 83 HIS CA C 55.489 0.2 1 874 83 83 HIS CB C 28.9 0.2 1 875 83 83 HIS CD2 C 126.45 0.2 1 876 83 83 HIS CE1 C 113.263 0.2 1 877 83 83 HIS N N 110.808 0.2 1 878 84 84 PHE H H 8.276 0.01 1 879 84 84 PHE HA H 4.787 0.01 1 880 84 84 PHE HB2 H 2.415 0.01 2 881 84 84 PHE HB3 H 2.349 0.01 2 882 84 84 PHE HD1 H 6.596 0.01 3 883 84 84 PHE HD2 H 6.596 0.01 3 884 84 84 PHE HE1 H 6.715 0.01 3 885 84 84 PHE HE2 H 6.715 0.01 3 886 84 84 PHE C C 174.916 0.2 1 887 84 84 PHE CA C 56.297 0.2 1 888 84 84 PHE CB C 39.431 0.2 1 889 84 84 PHE N N 116.761 0.2 1 890 85 85 MET H H 9.399 0.01 1 891 85 85 MET HA H 4.987 0.01 1 892 85 85 MET HB2 H 1.541 0.01 2 893 85 85 MET HB3 H -0.056 0.01 2 894 85 85 MET HE H 1.718 0.01 . 895 85 85 MET HG2 H 2.716 0.01 2 896 85 85 MET HG3 H 1.879 0.01 2 897 85 85 MET C C 173.291 0.2 1 898 85 85 MET CA C 52.114 0.2 1 899 85 85 MET CB C 31.697 0.2 1 900 85 85 MET CE C 14.195 0.2 1 901 85 85 MET CG C 35.777 0.2 1 902 85 85 MET N N 124.955 0.2 1 903 86 86 LEU H H 9.48 0.01 1 904 86 86 LEU HA H 4.139 0.01 1 905 86 86 LEU HB2 H 1.043 0.01 2 906 86 86 LEU HB3 H 1.504 0.01 2 907 86 86 LEU HD1 H 0.413 0.01 . 908 86 86 LEU HD2 H 0.448 0.01 . 909 86 86 LEU HG H 1.297 0.01 1 910 86 86 LEU C C 173.822 0.2 1 911 86 86 LEU CA C 54.643 0.2 1 912 86 86 LEU CB C 39.847 0.2 1 913 86 86 LEU CD1 C 24.807 0.2 2 914 86 86 LEU CD2 C 23.666 0.2 2 915 86 86 LEU CG C 28.131 0.2 1 916 86 86 LEU N N 131.177 0.2 1 917 87 87 LEU H H 8.731 0.01 1 918 87 87 LEU HA H 4.815 0.01 1 919 87 87 LEU HB2 H 1.57 0.01 2 920 87 87 LEU HB3 H 1.142 0.01 2 921 87 87 LEU HD1 H 0.622 0.01 . 922 87 87 LEU HD2 H 0.525 0.01 . 923 87 87 LEU HG H 0.646 0.01 1 924 87 87 LEU C C 176.134 0.2 1 925 87 87 LEU CA C 52.3 0.2 1 926 87 87 LEU CB C 41.631 0.2 1 927 87 87 LEU CD1 C 25.023 0.2 2 928 87 87 LEU CD2 C 23.174 0.2 2 929 87 87 LEU CG C 25.271 0.2 1 930 87 87 LEU N N 124.37 0.2 1 931 88 88 GLY H H 8.023 0.01 1 932 88 88 GLY HA2 H 3.76 0.01 . 933 88 88 GLY C C 174.947 0.2 1 934 88 88 GLY CA C 46.735 0.2 1 935 88 88 GLY N N 111.945 0.2 1 936 89 89 LEU H H 8.778 0.01 1 937 89 89 LEU HA H 4.413 0.01 1 938 89 89 LEU HB2 H 1.479 0.01 2 939 89 89 LEU HB3 H 1.432 0.01 2 940 89 89 LEU HD1 H 0.675 0.01 . 941 89 89 LEU HD2 H 0.597 0.01 . 942 89 89 LEU HG H 1.528 0.01 1 943 89 89 LEU C C 178.852 0.2 1 944 89 89 LEU CA C 54.628 0.2 1 945 89 89 LEU CB C 41.07 0.2 1 946 89 89 LEU CD1 C 22.175 0.2 2 947 89 89 LEU CD2 C 24.543 0.2 2 948 89 89 LEU CG C 26.238 0.2 1 949 89 89 LEU N N 122.17 0.2 1 950 90 90 LYS H H 8.706 0.01 1 951 90 90 LYS HA H 3.986 0.01 1 952 90 90 LYS HB2 H 1.927 0.01 2 953 90 90 LYS HB3 H 1.351 0.01 2 954 90 90 LYS HD2 H 1.62 0.01 2 955 90 90 LYS HD3 H 1.62 0.01 2 956 90 90 LYS HE2 H 2.72 0.01 2 957 90 90 LYS HE3 H 2.624 0.01 2 958 90 90 LYS HG2 H 1.249 0.01 2 959 90 90 LYS HG3 H 1.327 0.01 2 960 90 90 LYS C C 174.603 0.2 1 961 90 90 LYS CA C 56.333 0.2 1 962 90 90 LYS CB C 32.466 0.2 1 963 90 90 LYS CD C 28.071 0.2 1 964 90 90 LYS CE C 41.313 0.2 1 965 90 90 LYS CG C 24.955 0.2 1 966 90 90 LYS N N 121.28 0.2 1 967 91 91 ARG H H 7.665 0.01 1 968 91 91 ARG HA H 4.592 0.01 1 969 91 91 ARG HB2 H 1.588 0.01 2 970 91 91 ARG HB3 H 1.895 0.01 2 971 91 91 ARG HD2 H 3.004 0.01 2 972 91 91 ARG HD3 H 3.004 0.01 2 973 91 91 ARG HG2 H 1.277 0.01 2 974 91 91 ARG HG3 H 1.277 0.01 2 975 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 176.4 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 4.514 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 42.691 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 8.588 0.01 1 1007 94 94 LYS HA H 4.474 0.01 1 1008 94 94 LYS HB2 H 1.552 0.01 2 1009 94 94 LYS HB3 H 1.552 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 53.558 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 121.912 0.2 1 1023 95 95 ALA H H 8.317 0.01 1 1024 95 95 ALA HA H 3.705 0.01 1 1025 95 95 ALA HB H 1.016 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 124.799 0.2 1 1030 96 96 GLY H H 8.877 0.01 1 1031 96 96 GLY HA2 H 4.3 0.01 . 1032 96 96 GLY HA3 H 3.701 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 111.848 0.2 1 1036 97 97 GLU H H 7.698 0.01 1 1037 97 97 GLU HA H 4.455 0.01 1 1038 97 97 GLU HB2 H 2.262 0.01 2 1039 97 97 GLU HB3 H 1.898 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 9.254 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 123.262 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 8.515 0.01 1 1260 117 117 VAL HA H 5.075 0.01 1 1261 117 117 VAL HB H 2.239 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 9.369 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 9.133 0.01 1 1282 119 119 ALA HA H 4.814 0.01 1 1283 119 119 ALA HB H 1.076 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 7.768 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 125.9 0.2 1 stop_ save_