data_15690 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the complex between MNK1 and HAH1 mediated by Cu(I) ; _BMRB_accession_number 15690 _BMRB_flat_file_name bmr15690.str _Entry_type original _Submission_date 2008-03-21 _Accession_date 2008-03-21 _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 Bertini Ivano . . 2 Banci Lucia . . 3 Felli Isabella C. . 4 Pavelkova Anna . . 5 Rosato Antonio . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 729 "13C chemical shifts" 564 "15N chemical shifts" 137 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-27 update BMRB 'complete entry citation' 2009-06-10 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 6266 Cu(I)-HAH1 stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Copper(I)-mediated protein-protein interactions result from suboptimal interaction surfaces.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19453293 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Banci Lucia . . 2 Bertini Ivano . . 3 Calderone Vito . . 4 Della?Malva Nunzia . . 5 Felli Isabella . . 6 Neri Sara . . 7 Pavelkova Anna . . 8 Rosato Antonio . . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_name_full 'The Biochemical journal' _Journal_volume 422 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 37 _Page_last 42 _Year 2009 _Details . loop_ _Keyword ATP7A HAH1 MNK1 'proten-protein interaction' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'protein complex MNK1-Cu(I)-HAH1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'COPPER(I) ION' $CU1 MNK1 $MNK1 HAH1 $HAH1 stop_ _System_molecular_weight . _System_physical_state na _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'copper homeostasis' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MNK1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MNK1 _Molecular_mass . _Mol_thiol_state 'all other bound' loop_ _Biological_function 'the first soluble N-terminal domain of the P-type ATPase ATP7A' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 73 _Mol_residue_sequence ; MGVNSVTISVEGMTCNSCVW TIEQQIGKVNGVHHIKVSLE EKNATIIYDPKLQTPKTLQE AIDDMGFDAVIHN ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 VAL 4 ASN 5 SER 6 VAL 7 THR 8 ILE 9 SER 10 VAL 11 GLU 12 GLY 13 MET 14 THR 15 CYS 16 ASN 17 SER 18 CYS 19 VAL 20 TRP 21 THR 22 ILE 23 GLU 24 GLN 25 GLN 26 ILE 27 GLY 28 LYS 29 VAL 30 ASN 31 GLY 32 VAL 33 HIS 34 HIS 35 ILE 36 LYS 37 VAL 38 SER 39 LEU 40 GLU 41 GLU 42 LYS 43 ASN 44 ALA 45 THR 46 ILE 47 ILE 48 TYR 49 ASP 50 PRO 51 LYS 52 LEU 53 GLN 54 THR 55 PRO 56 LYS 57 THR 58 LEU 59 GLN 60 GLU 61 ALA 62 ILE 63 ASP 64 ASP 65 MET 66 GLY 67 PHE 68 ASP 69 ALA 70 VAL 71 ILE 72 HIS 73 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 PDB 1KVI "Solution Structure Of The Reduced Form Of The First Heavy Metal Binding Motif Of The Menkes Protein" 100.00 79 100.00 100.00 3.28e-45 PDB 1KVJ "Solution Structure Of The Cu(I) Bound Form Of The First Heavy Metal Binding Motif Of The Menkes Protein" 100.00 79 100.00 100.00 3.28e-45 PDB 2K1R "The Solution Nmr Structure Of The Complex Between Mnk1 And Hah1 Mediated By Cu(I)" 100.00 73 100.00 100.00 2.41e-45 PDB 3CJK "Crystal Structure Of The Adduct Hah1-Cd(Ii)-Mnk1" 97.26 75 100.00 100.00 1.41e-43 stop_ save_ save_HAH1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HAH1 _Molecular_mass . _Mol_thiol_state 'free and other bound' loop_ _Biological_function 'Copper(I) metallochaperone' stop_ _Details . _Residue_count 68 _Mol_residue_sequence ; MPKHEFSVDMTCGGCAEAVS RVLNKLGGVKYDIDLPNKKV CIESEHSMDTLLATLKKTGK TVSYLGLE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 74 MET 2 75 PRO 3 76 LYS 4 77 HIS 5 78 GLU 6 79 PHE 7 80 SER 8 81 VAL 9 82 ASP 10 83 MET 11 84 THR 12 85 CYS 13 86 GLY 14 87 GLY 15 88 CYS 16 89 ALA 17 90 GLU 18 91 ALA 19 92 VAL 20 93 SER 21 94 ARG 22 95 VAL 23 96 LEU 24 97 ASN 25 98 LYS 26 99 LEU 27 100 GLY 28 101 GLY 29 102 VAL 30 103 LYS 31 104 TYR 32 105 ASP 33 106 ILE 34 107 ASP 35 108 LEU 36 109 PRO 37 110 ASN 38 111 LYS 39 112 LYS 40 113 VAL 41 114 CYS 42 115 ILE 43 116 GLU 44 117 SER 45 118 GLU 46 119 HIS 47 120 SER 48 121 MET 49 122 ASP 50 123 THR 51 124 LEU 52 125 LEU 53 126 ALA 54 127 THR 55 128 LEU 56 129 LYS 57 130 LYS 58 131 THR 59 132 GLY 60 133 LYS 61 134 THR 62 135 VAL 63 136 SER 64 137 TYR 65 138 LEU 66 139 GLY 67 140 LEU 68 141 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 18299 entity 100.00 68 98.53 98.53 2.72e-40 BMRB 6266 ATOX1 100.00 68 100.00 100.00 5.62e-41 PDB 1FE0 "Crystal Structure Of Cadmium-Hah1" 100.00 68 100.00 100.00 5.62e-41 PDB 1FE4 "Crystal Structure Of Mercury-Hah1" 100.00 68 100.00 100.00 5.62e-41 PDB 1FEE "Crystal Structure Of Copper-Hah1" 100.00 68 100.00 100.00 5.62e-41 PDB 1TL4 "Solution Structure Of Cu(i) Hah1" 100.00 68 100.00 100.00 5.62e-41 PDB 1TL5 "Solution Structure Of Apohah1" 100.00 68 100.00 100.00 5.62e-41 PDB 2K1R "The Solution Nmr Structure Of The Complex Between Mnk1 And Hah1 Mediated By Cu(I)" 100.00 68 100.00 100.00 5.62e-41 PDB 2LQ9 "Solution Structure Of The K60a Mutant Of Atox1" 100.00 68 98.53 98.53 2.72e-40 PDB 3CJK "Crystal Structure Of The Adduct Hah1-Cd(Ii)-Mnk1" 98.53 68 100.00 100.00 3.86e-40 PDB 3IWL "Crystal Structure Of Cisplatin Bound To A Human Copper Chaperone (Monomer)" 100.00 68 100.00 100.00 5.62e-41 PDB 3IWX "Crystal Structure Of Cisplatin Bound To A Human Copper Chaperone (Dimer)" 100.00 68 100.00 100.00 5.62e-41 DBJ BAF85752 "unnamed protein product [Homo sapiens]" 100.00 68 100.00 100.00 5.62e-41 EMBL CAG33182 "ATOX1 [Homo sapiens]" 100.00 68 98.53 100.00 2.10e-40 GB AAC51227 "copper transport protein HAH1 [Homo sapiens]" 100.00 68 100.00 100.00 5.62e-41 GB AAI12249 "Antioxidant protein 1 [Homo sapiens]" 100.00 68 100.00 100.00 5.62e-41 GB AAI12251 "Antioxidant protein 1 [Homo sapiens]" 100.00 68 100.00 100.00 5.62e-41 GB AAN84554 "ATX1-like protein [Homo sapiens]" 100.00 68 100.00 100.00 5.62e-41 GB AAP88788 "ATX1 antioxidant protein 1 homolog (yeast) [Homo sapiens]" 100.00 68 100.00 100.00 5.62e-41 REF NP_004036 "copper transport protein ATOX1 [Homo sapiens]" 100.00 68 100.00 100.00 5.62e-41 REF XP_001169183 "PREDICTED: copper transport protein ATOX1 [Pan troglodytes]" 100.00 68 100.00 100.00 5.62e-41 REF XP_002816151 "PREDICTED: copper transport protein ATOX1 [Pongo abelii]" 100.00 68 98.53 100.00 2.52e-40 REF XP_003276598 "PREDICTED: copper transport protein ATOX1 [Nomascus leucogenys]" 97.06 74 96.97 100.00 2.05e-37 REF XP_003829035 "PREDICTED: copper transport protein ATOX1 [Pan paniscus]" 100.00 68 100.00 100.00 5.62e-41 SP O00244 "RecName: Full=Copper transport protein ATOX1; AltName: Full=Metal transport protein ATX1 [Homo sapiens]" 100.00 68 100.00 100.00 5.62e-41 stop_ save_ ############# # Ligands # ############# save_CU1 _Saveframe_category ligand _Mol_type non-polymer _Name_common "CU1 (COPPER (I) ION)" _BMRB_code . _PDB_code CU1 _Molecular_mass 63.546 _Mol_charge 1 _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 18:28:42 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CU CU CU N 1 . ? 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 _Details $MNK1 Human 9606 Eukaryota Metazoa Homo sapiens 'the first N-terminal copper(I)-binding domain of ATP7A' $HAH1 Human 9606 Eukaryota Metazoa Homo sapiens 'the human copper(I) metallochaperone' 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 $MNK1 'recombinant technology' . Escherichia coli 'Rosetta pLys's (DE3)' pET20 $HAH1 'recombinant technology' . Escherichia coli 'Rosetta pLys's (DE3)' pET20 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_HAH1-Cu(I)-MNK1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MNK1 0.6 mM 'natural abundance' $HAH1 0.6 mM '[U-100% 13C; U-100% 15N]' 'COPPER(I) ION' 0.6 mM 'natural abundance' stop_ save_ save_MNK1-Cu(I)-HAH1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MNK1 0.6 mM '[U-100% 13C; U-100% 15N]' $HAH1 0.6 mM 'natural abundance' 'COPPER(I) ION' 0.6 mM 'natural abundance' stop_ save_ save_MNK1-Cu(I)-HAH1_excess _Saveframe_category sample _Sample_type solution _Details ; the components of the sample: phosphate buffer, DTT, Cu(I). The excess of one interacting partner shifting the equilibrium to the formation of the protein complex. Final molar ratio of DTT to protein was 2-5-fold. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MNK1 0.6 mM '[U-99% 13C; U-99% 15N]' $HAH1 1.0 mM 'natural abundance' 'COPPER(I) ION' 1.0 mM 'natural abundance' stop_ save_ save_HAH1-Cu(I)-MNK1_excess _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MNK1 1.0 mM 'natural abundance' $HAH1 0.6 mM '[U-100% 13C; U-100% 15N]' 'COPPER(I) ION' 1.0 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 400 _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 600 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_6 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $MNK1-Cu(I)-HAH1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $MNK1-Cu(I)-HAH1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $MNK1-Cu(I)-HAH1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $MNK1-Cu(I)-HAH1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $MNK1-Cu(I)-HAH1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $MNK1-Cu(I)-HAH1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $MNK1-Cu(I)-HAH1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $MNK1-Cu(I)-HAH1 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $HAH1-Cu(I)-MNK1 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $HAH1-Cu(I)-MNK1 save_ save_3D_CBCA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $HAH1-Cu(I)-MNK1 save_ save_3D_HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $HAH1-Cu(I)-MNK1 save_ save_3D_HNCACB_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $HAH1-Cu(I)-MNK1 save_ save_3D_HCCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $HAH1-Cu(I)-MNK1 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $HAH1-Cu(I)-MNK1 save_ save_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $HAH1-Cu(I)-MNK1 save_ save_13C-edited,13C-edited,13C,15N_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited,13C-edited,13C,15N NOESY' _Sample_label $MNK1-Cu(I)-HAH1 save_ save_13C-edited,13C-edited,13C,15N-filtered_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited,13C-edited,13C,15N-filtered NOESY' _Sample_label $HAH1-Cu(I)-MNK1 save_ ####################### # Sample conditions # ####################### save_conditions_MNK1-Cu(I)-HAH1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_conditions_HAH1-Cu(I)-MNK1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_conditions_HAH1-Cu(I)-MNK1_excess _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_conditions_MNK1-Cu(I)-HAH1_excess _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal 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_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XEASY stop_ loop_ _Experiment_label '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $MNK1-Cu(I)-HAH1 $HAH1-Cu(I)-MNK1 stop_ _Sample_conditions_label $conditions_MNK1-Cu(I)-HAH1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MNK1 _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 1 1 MET HA H 4.20 0.02 1 2 1 1 MET HB2 H 2.06 0.02 2 3 1 1 MET HB3 H 1.99 0.02 2 4 1 1 MET HG2 H 2.11 0.02 2 5 1 1 MET HG3 H 2.26 0.02 2 6 1 1 MET C C 177.0 0.3 1 7 1 1 MET CA C 56.2 0.3 1 8 1 1 MET CB C 29.9 0.3 1 9 1 1 MET CG C 36.2 0.3 1 10 2 2 GLY H H 8.39 0.02 1 11 2 2 GLY HA2 H 3.96 0.02 2 12 2 2 GLY HA3 H 3.88 0.02 2 13 2 2 GLY C C 173.4 0.3 1 14 2 2 GLY CA C 45.3 0.3 1 15 2 2 GLY N N 109.9 0.3 1 16 3 3 VAL H H 7.76 0.02 1 17 3 3 VAL HA H 4.62 0.02 1 18 3 3 VAL HB H 1.88 0.02 1 19 3 3 VAL HG1 H 0.64 0.02 1 20 3 3 VAL HG2 H 0.52 0.02 1 21 3 3 VAL C C 175.0 0.3 1 22 3 3 VAL CA C 60.1 0.3 1 23 3 3 VAL CB C 34.7 0.3 1 24 3 3 VAL CG1 C 18.5 0.3 1 25 3 3 VAL CG2 C 21.5 0.3 1 26 3 3 VAL N N 113.7 0.3 1 27 4 4 ASN H H 8.59 0.02 1 28 4 4 ASN HA H 4.93 0.02 1 29 4 4 ASN HB2 H 2.48 0.02 2 30 4 4 ASN HB3 H 1.79 0.02 2 31 4 4 ASN HD21 H 7.24 0.02 1 32 4 4 ASN HD22 H 6.98 0.02 1 33 4 4 ASN C C 171.8 0.3 1 34 4 4 ASN CA C 51.2 0.3 1 35 4 4 ASN CB C 42.3 0.3 1 36 4 4 ASN N N 121.6 0.3 1 37 4 4 ASN ND2 N 109.5 0.3 1 38 5 5 SER H H 8.35 0.02 1 39 5 5 SER HA H 5.91 0.02 1 40 5 5 SER HB2 H 3.58 0.02 2 41 5 5 SER HB3 H 3.61 0.02 2 42 5 5 SER C C 174.0 0.3 1 43 5 5 SER CA C 56.1 0.3 1 44 5 5 SER CB C 66.1 0.3 1 45 5 5 SER N N 112.1 0.3 1 46 6 6 VAL H H 9.26 0.02 1 47 6 6 VAL HA H 5.01 0.02 1 48 6 6 VAL HB H 2.32 0.02 1 49 6 6 VAL HG1 H 0.88 0.02 1 50 6 6 VAL HG2 H 1.10 0.02 1 51 6 6 VAL C C 171.5 0.3 1 52 6 6 VAL CA C 59.8 0.3 1 53 6 6 VAL CB C 35.2 0.3 1 54 6 6 VAL CG1 C 20.7 0.3 1 55 6 6 VAL CG2 C 22.4 0.3 1 56 6 6 VAL N N 124.2 0.3 1 57 7 7 THR H H 8.77 0.02 1 58 7 7 THR HA H 5.36 0.02 1 59 7 7 THR HB H 3.98 0.02 1 60 7 7 THR HG2 H 1.09 0.02 1 61 7 7 THR C C 172.7 0.3 1 62 7 7 THR CA C 61.8 0.3 1 63 7 7 THR CB C 69.9 0.3 1 64 7 7 THR CG2 C 21.2 0.3 1 65 7 7 THR N N 123.4 0.3 1 66 8 8 ILE H H 9.39 0.02 1 67 8 8 ILE HA H 4.47 0.02 1 68 8 8 ILE HB H 1.56 0.02 1 69 8 8 ILE HD1 H 0.59 0.02 1 70 8 8 ILE HG12 H 1.54 0.02 2 71 8 8 ILE HG13 H 0.89 0.02 2 72 8 8 ILE HG2 H 0.77 0.02 1 73 8 8 ILE C C 175.6 0.3 1 74 8 8 ILE CA C 59.9 0.3 1 75 8 8 ILE CB C 40.9 0.3 1 76 8 8 ILE CD1 C 13.0 0.3 1 77 8 8 ILE CG1 C 28.2 0.3 1 78 8 8 ILE CG2 C 17.7 0.3 1 79 8 8 ILE N N 128.4 0.3 1 80 9 9 SER H H 9.27 0.02 1 81 9 9 SER HA H 4.76 0.02 1 82 9 9 SER HB2 H 4.02 0.02 2 83 9 9 SER HB3 H 3.84 0.02 2 84 9 9 SER C C 173.8 0.3 1 85 9 9 SER CA C 59.8 0.3 1 86 9 9 SER CB C 63.3 0.3 1 87 9 9 SER N N 124.7 0.3 1 88 10 10 VAL H H 8.39 0.02 1 89 10 10 VAL HA H 4.63 0.02 1 90 10 10 VAL HB H 1.61 0.02 1 91 10 10 VAL HG1 H 0.71 0.02 1 92 10 10 VAL HG2 H 0.58 0.02 1 93 10 10 VAL C C 175.0 0.3 1 94 10 10 VAL CA C 61.2 0.3 1 95 10 10 VAL CB C 34.1 0.3 1 96 10 10 VAL CG1 C 21.2 0.3 1 97 10 10 VAL CG2 C 22.4 0.3 1 98 10 10 VAL N N 125.8 0.3 1 99 11 11 GLU H H 8.92 0.02 1 100 11 11 GLU HA H 4.59 0.02 1 101 11 11 GLU HB2 H 2.18 0.02 2 102 11 11 GLU HB3 H 2.02 0.02 2 103 11 11 GLU HG2 H 2.18 0.02 2 104 11 11 GLU HG3 H 2.33 0.02 2 105 11 11 GLU C C 176.8 0.3 1 106 11 11 GLU CA C 55.6 0.3 1 107 11 11 GLU CB C 31.2 0.3 1 108 11 11 GLU CG C 35.9 0.3 1 109 11 11 GLU N N 126.9 0.3 1 110 12 12 GLY H H 8.65 0.02 1 111 12 12 GLY HA2 H 4.16 0.02 2 112 12 12 GLY HA3 H 3.83 0.02 2 113 12 12 GLY CA C 44.8 0.3 1 114 12 12 GLY N N 107.9 0.3 1 115 13 13 MET H H 8.24 0.02 1 116 13 13 MET HA H 4.67 0.02 1 117 13 13 MET HB2 H 1.74 0.02 1 118 13 13 MET HE H 1.82 0.02 1 119 13 13 MET HG2 H 1.83 0.02 1 120 13 13 MET CA C 56.2 0.3 1 121 13 13 MET CB C 29.9 0.3 1 122 13 13 MET CE C 16.2 0.3 1 123 13 13 MET CG C 31.2 0.3 1 124 13 13 MET N N 120.3 0.3 1 125 14 14 THR HA H 4.55 0.02 1 126 14 14 THR HB H 4.49 0.02 1 127 14 14 THR HG2 H 1.17 0.02 1 128 14 14 THR CA C 62.4 0.3 1 129 14 14 THR CB C 69.9 0.3 1 130 14 14 THR CG2 C 21.2 0.3 1 131 17 17 SER HA H 4.39 0.02 1 132 17 17 SER HB2 H 4.12 0.02 2 133 17 17 SER HB3 H 4.40 0.02 2 134 17 17 SER CB C 62.4 0.3 1 135 18 18 CYS HA H 4.61 0.02 1 136 18 18 CYS HB2 H 2.68 0.02 1 137 18 18 CYS CA C 53.7 0.3 1 138 18 18 CYS CB C 32.4 0.3 1 139 19 19 VAL HA H 3.28 0.02 1 140 19 19 VAL HB H 2.26 0.02 1 141 19 19 VAL HG1 H 1.04 0.02 1 142 19 19 VAL HG2 H 0.89 0.02 1 143 19 19 VAL C C 177.2 0.3 1 144 19 19 VAL CA C 66.2 0.3 1 145 19 19 VAL CB C 31.2 0.3 1 146 19 19 VAL CG1 C 22.4 0.3 1 147 19 19 VAL CG2 C 21.2 0.3 1 148 20 20 TRP H H 7.84 0.02 1 149 20 20 TRP HA H 4.45 0.02 1 150 20 20 TRP HB2 H 3.35 0.02 2 151 20 20 TRP HB3 H 3.45 0.02 2 152 20 20 TRP HD1 H 7.29 0.02 1 153 20 20 TRP HE1 H 10.11 0.02 1 154 20 20 TRP HE3 H 7.64 0.02 1 155 20 20 TRP HH2 H 7.43 0.02 1 156 20 20 TRP HZ2 H 7.43 0.02 1 157 20 20 TRP HZ3 H 7.17 0.02 1 158 20 20 TRP CA C 60.0 0.3 1 159 20 20 TRP CB C 28.7 0.3 1 160 20 20 TRP CD1 C 124.9 0.3 1 161 20 20 TRP CE3 C 119.9 0.3 1 162 20 20 TRP CZ2 C 112.4 0.3 1 163 20 20 TRP CZ3 C 119.9 0.3 1 164 20 20 TRP N N 117.8 0.3 1 165 20 20 TRP NE1 N 129.2 0.3 1 166 21 21 THR H H 8.28 0.02 1 167 21 21 THR HA H 3.84 0.02 1 168 21 21 THR HB H 4.38 0.02 1 169 21 21 THR HG2 H 1.38 0.02 1 170 21 21 THR C C 176.5 0.3 1 171 21 21 THR CA C 67.0 0.3 1 172 21 21 THR CB C 68.8 0.3 1 173 21 21 THR CG2 C 21.2 0.3 1 174 21 21 THR N N 115.2 0.3 1 175 22 22 ILE H H 7.89 0.02 1 176 22 22 ILE HA H 3.48 0.02 1 177 22 22 ILE HB H 1.62 0.02 1 178 22 22 ILE HD1 H -0.12 0.02 1 179 22 22 ILE HG2 H 0.57 0.02 1 180 22 22 ILE C C 177.7 0.3 1 181 22 22 ILE CA C 66.4 0.3 1 182 22 22 ILE CB C 38.2 0.3 1 183 22 22 ILE CD1 C 13.6 0.3 1 184 22 22 ILE CG1 C 29.5 0.3 1 185 22 22 ILE CG2 C 17.2 0.3 1 186 22 22 ILE N N 121.1 0.3 1 187 23 23 GLU H H 8.33 0.02 1 188 23 23 GLU HA H 3.58 0.02 1 189 23 23 GLU HB2 H 1.82 0.02 2 190 23 23 GLU HB3 H 2.13 0.02 2 191 23 23 GLU HG2 H 1.85 0.02 2 192 23 23 GLU HG3 H 1.73 0.02 2 193 23 23 GLU C C 180.7 0.3 1 194 23 23 GLU CA C 60.5 0.3 1 195 23 23 GLU CB C 29.4 0.3 1 196 23 23 GLU CG C 38.2 0.3 1 197 23 23 GLU N N 117.8 0.3 1 198 24 24 GLN H H 8.52 0.02 1 199 24 24 GLN HA H 3.74 0.02 1 200 24 24 GLN HB2 H 2.21 0.02 2 201 24 24 GLN HB3 H 1.81 0.02 2 202 24 24 GLN HE21 H 7.01 0.02 1 203 24 24 GLN HE22 H 6.74 0.02 1 204 24 24 GLN HG2 H 1.81 0.02 2 205 24 24 GLN HG3 H 1.56 0.02 2 206 24 24 GLN C C 178.5 0.3 1 207 24 24 GLN CA C 58.2 0.3 1 208 24 24 GLN CB C 28.8 0.3 1 209 24 24 GLN CG C 33.5 0.3 1 210 24 24 GLN N N 117.4 0.3 1 211 24 24 GLN NE2 N 112.4 0.3 1 212 25 25 GLN H H 8.07 0.02 1 213 25 25 GLN HA H 4.12 0.02 1 214 25 25 GLN HB2 H 2.22 0.02 2 215 25 25 GLN HB3 H 2.04 0.02 2 216 25 25 GLN HE21 H 7.54 0.02 1 217 25 25 GLN HE22 H 6.90 0.02 1 218 25 25 GLN HG2 H 2.55 0.02 2 219 25 25 GLN HG3 H 2.30 0.02 2 220 25 25 GLN C C 177.8 0.3 1 221 25 25 GLN CA C 58.7 0.3 1 222 25 25 GLN CB C 28.8 0.3 1 223 25 25 GLN CG C 33.0 0.3 1 224 25 25 GLN N N 117.5 0.3 1 225 25 25 GLN NE2 N 111.9 0.3 1 226 26 26 ILE H H 8.67 0.02 1 227 26 26 ILE HA H 4.00 0.02 1 228 26 26 ILE HB H 2.10 0.02 1 229 26 26 ILE HD1 H 0.51 0.02 1 230 26 26 ILE HG12 H 1.89 0.02 2 231 26 26 ILE HG13 H 0.91 0.02 2 232 26 26 ILE HG2 H 0.73 0.02 1 233 26 26 ILE C C 178.5 0.3 1 234 26 26 ILE CA C 60.2 0.3 1 235 26 26 ILE CB C 33.4 0.3 1 236 26 26 ILE CD1 C 8.9 0.3 1 237 26 26 ILE CG1 C 28.3 0.3 1 238 26 26 ILE CG2 C 18.9 0.3 1 239 26 26 ILE N N 118.7 0.3 1 240 27 27 GLY H H 7.47 0.02 1 241 27 27 GLY HA2 H 3.79 0.02 1 242 27 27 GLY C C 174.0 0.3 1 243 27 27 GLY CA C 46.4 0.3 1 244 27 27 GLY N N 104.4 0.3 1 245 28 28 LYS H H 6.77 0.02 1 246 28 28 LYS HA H 4.37 0.02 1 247 28 28 LYS HB2 H 1.96 0.02 2 248 28 28 LYS HB3 H 1.82 0.02 2 249 28 28 LYS HD2 H 1.62 0.02 2 250 28 28 LYS HD3 H 1.70 0.02 2 251 28 28 LYS HE2 H 2.95 0.02 2 252 28 28 LYS HE3 H 3.15 0.02 2 253 28 28 LYS HG2 H 1.58 0.02 2 254 28 28 LYS HG3 H 1.52 0.02 2 255 28 28 LYS C C 177.0 0.3 1 256 28 28 LYS CA C 55.8 0.3 1 257 28 28 LYS CB C 32.9 0.3 1 258 28 28 LYS CD C 29.4 0.3 1 259 28 28 LYS CE C 42.3 0.3 1 260 28 28 LYS CG C 24.7 0.3 1 261 28 28 LYS N N 115.1 0.3 1 262 29 29 VAL H H 7.52 0.02 1 263 29 29 VAL HA H 3.98 0.02 1 264 29 29 VAL HB H 2.29 0.02 1 265 29 29 VAL HG1 H 0.75 0.02 1 266 29 29 VAL HG2 H 0.65 0.02 1 267 29 29 VAL C C 176.5 0.3 1 268 29 29 VAL CA C 63.6 0.3 1 269 29 29 VAL CB C 31.1 0.3 1 270 29 29 VAL CG1 C 21.2 0.3 1 271 29 29 VAL CG2 C 23.1 0.3 1 272 29 29 VAL N N 124.3 0.3 1 273 30 30 ASN H H 8.73 0.02 1 274 30 30 ASN HA H 4.44 0.02 1 275 30 30 ASN HB2 H 2.82 0.02 2 276 30 30 ASN HB3 H 2.76 0.02 2 277 30 30 ASN HD21 H 7.81 0.02 1 278 30 30 ASN HD22 H 7.03 0.02 1 279 30 30 ASN C C 175.1 0.3 1 280 30 30 ASN CA C 54.9 0.3 1 281 30 30 ASN CB C 38.4 0.3 1 282 30 30 ASN N N 127.3 0.3 1 283 30 30 ASN ND2 N 112.7 0.3 1 284 31 31 GLY H H 8.86 0.02 1 285 31 31 GLY HA2 H 4.39 0.02 2 286 31 31 GLY HA3 H 3.68 0.02 2 287 31 31 GLY C C 173.7 0.3 1 288 31 31 GLY CA C 45.9 0.3 1 289 31 31 GLY N N 112.7 0.3 1 290 32 32 VAL H H 7.89 0.02 1 291 32 32 VAL HA H 3.65 0.02 1 292 32 32 VAL HB H 2.23 0.02 1 293 32 32 VAL HG1 H 0.79 0.02 1 294 32 32 VAL HG2 H 1.02 0.02 1 295 32 32 VAL C C 175.8 0.3 1 296 32 32 VAL CA C 63.5 0.3 1 297 32 32 VAL CB C 31.1 0.3 1 298 32 32 VAL CG1 C 21.8 0.3 1 299 32 32 VAL CG2 C 23.4 0.3 1 300 32 32 VAL N N 120.2 0.3 1 301 33 33 HIS H H 9.20 0.02 1 302 33 33 HIS HA H 4.69 0.02 1 303 33 33 HIS HB2 H 2.62 0.02 1 304 33 33 HIS HD2 H 6.51 0.02 1 305 33 33 HIS C C 175.8 0.3 1 306 33 33 HIS CA C 56.9 0.3 1 307 33 33 HIS CB C 32.4 0.3 1 308 33 33 HIS CD2 C 114.9 0.3 1 309 33 33 HIS N N 128.4 0.3 1 310 34 34 HIS H H 7.90 0.02 1 311 34 34 HIS HA H 4.74 0.02 1 312 34 34 HIS HB2 H 3.20 0.02 2 313 34 34 HIS HB3 H 2.73 0.02 2 314 34 34 HIS HD2 H 6.91 0.02 1 315 34 34 HIS C C 172.4 0.3 1 316 34 34 HIS CA C 56.7 0.3 1 317 34 34 HIS CB C 34.1 0.3 1 318 34 34 HIS CD2 C 118.7 0.3 1 319 34 34 HIS N N 116.8 0.3 1 320 35 35 ILE H H 7.74 0.02 1 321 35 35 ILE HA H 5.11 0.02 1 322 35 35 ILE HB H 1.56 0.02 1 323 35 35 ILE HD1 H 0.83 0.02 1 324 35 35 ILE HG12 H 0.70 0.02 2 325 35 35 ILE HG13 H 1.34 0.02 2 326 35 35 ILE HG2 H 0.61 0.02 1 327 35 35 ILE C C 171.6 0.3 1 328 35 35 ILE CA C 58.5 0.3 1 329 35 35 ILE CB C 40.1 0.3 1 330 35 35 ILE CD1 C 14.2 0.3 1 331 35 35 ILE CG1 C 29.3 0.3 1 332 35 35 ILE CG2 C 14.9 0.3 1 333 35 35 ILE N N 121.9 0.3 1 334 36 36 LYS H H 8.29 0.02 1 335 36 36 LYS HA H 4.94 0.02 1 336 36 36 LYS HB2 H 1.64 0.02 2 337 36 36 LYS HB3 H 1.81 0.02 2 338 36 36 LYS HD2 H 1.72 0.02 2 339 36 36 LYS HD3 H 1.84 0.02 2 340 36 36 LYS HE2 H 3.05 0.02 2 341 36 36 LYS HE3 H 2.98 0.02 2 342 36 36 LYS HG2 H 1.33 0.02 1 343 36 36 LYS C C 175.5 0.3 1 344 36 36 LYS CA C 54.1 0.3 1 345 36 36 LYS CB C 35.1 0.3 1 346 36 36 LYS CD C 28.9 0.3 1 347 36 36 LYS CE C 42.3 0.3 1 348 36 36 LYS CG C 24.6 0.3 1 349 36 36 LYS N N 125.8 0.3 1 350 37 37 VAL H H 10.17 0.02 1 351 37 37 VAL HA H 4.66 0.02 1 352 37 37 VAL HB H 2.09 0.02 1 353 37 37 VAL HG1 H 0.82 0.02 1 354 37 37 VAL HG2 H 0.88 0.02 1 355 37 37 VAL C C 174.1 0.3 1 356 37 37 VAL CA C 61.2 0.3 1 357 37 37 VAL CB C 32.4 0.3 1 358 37 37 VAL CG1 C 21.3 0.3 1 359 37 37 VAL CG2 C 23.0 0.3 1 360 37 37 VAL N N 132.4 0.3 1 361 38 38 SER H H 8.78 0.02 1 362 38 38 SER HB2 H 3.91 0.02 2 363 38 38 SER HB3 H 3.72 0.02 2 364 38 38 SER C C 175.3 0.3 1 365 38 38 SER CA C 55.1 0.3 1 366 38 38 SER CB C 64.0 0.3 1 367 38 38 SER N N 120.4 0.3 1 368 39 39 LEU H H 9.07 0.02 1 369 39 39 LEU HA H 4.01 0.02 1 370 39 39 LEU HB2 H 1.71 0.02 2 371 39 39 LEU HB3 H 1.48 0.02 2 372 39 39 LEU HD1 H 0.65 0.02 1 373 39 39 LEU HD2 H 0.73 0.02 1 374 39 39 LEU HG H 1.46 0.02 1 375 39 39 LEU C C 179.4 0.3 1 376 39 39 LEU CA C 57.6 0.3 1 377 39 39 LEU CB C 41.8 0.3 1 378 39 39 LEU CD1 C 23.6 0.3 1 379 39 39 LEU CD2 C 25.3 0.3 1 380 39 39 LEU CG C 26.6 0.3 1 381 39 39 LEU N N 130.8 0.3 1 382 40 40 GLU H H 8.78 0.02 1 383 40 40 GLU HA H 3.93 0.02 1 384 40 40 GLU HB2 H 1.99 0.02 2 385 40 40 GLU HB3 H 1.93 0.02 2 386 40 40 GLU HG2 H 2.38 0.02 2 387 40 40 GLU HG3 H 2.26 0.02 2 388 40 40 GLU C C 178.6 0.3 1 389 40 40 GLU CA C 60.0 0.3 1 390 40 40 GLU CB C 29.4 0.3 1 391 40 40 GLU CG C 37.0 0.3 1 392 40 40 GLU N N 118.4 0.3 1 393 41 41 GLU H H 7.85 0.02 1 394 41 41 GLU HA H 4.20 0.02 1 395 41 41 GLU HB2 H 2.18 0.02 1 396 41 41 GLU HG2 H 2.17 0.02 2 397 41 41 GLU HG3 H 2.11 0.02 2 398 41 41 GLU C C 174.6 0.3 1 399 41 41 GLU CA C 55.8 0.3 1 400 41 41 GLU CB C 28.8 0.3 1 401 41 41 GLU CG C 37.0 0.3 1 402 41 41 GLU N N 114.7 0.3 1 403 42 42 LYS H H 7.53 0.02 1 404 42 42 LYS HA H 3.65 0.02 1 405 42 42 LYS HB2 H 2.06 0.02 1 406 42 42 LYS HE2 H 2.97 0.02 2 407 42 42 LYS HE3 H 3.05 0.02 2 408 42 42 LYS C C 175.3 0.3 1 409 42 42 LYS CA C 56.9 0.3 1 410 42 42 LYS CB C 28.8 0.3 1 411 42 42 LYS CE C 42.3 0.3 1 412 42 42 LYS CG C 24.7 0.3 1 413 42 42 LYS N N 117.2 0.3 1 414 43 43 ASN H H 8.03 0.02 1 415 43 43 ASN HA H 5.34 0.02 1 416 43 43 ASN HB2 H 2.55 0.02 2 417 43 43 ASN HB3 H 2.79 0.02 2 418 43 43 ASN HD21 H 7.08 0.02 1 419 43 43 ASN HD22 H 6.61 0.02 1 420 43 43 ASN C C 172.7 0.3 1 421 43 43 ASN CA C 51.3 0.3 1 422 43 43 ASN CB C 40.6 0.3 1 423 43 43 ASN N N 113.7 0.3 1 424 43 43 ASN ND2 N 109.5 0.3 1 425 44 44 ALA H H 9.01 0.02 1 426 44 44 ALA HA H 5.06 0.02 1 427 44 44 ALA HB H 1.32 0.02 1 428 44 44 ALA C C 175.3 0.3 1 429 44 44 ALA CA C 49.9 0.3 1 430 44 44 ALA CB C 22.5 0.3 1 431 44 44 ALA N N 118.4 0.3 1 432 45 45 THR H H 8.78 0.02 1 433 45 45 THR HA H 5.16 0.02 1 434 45 45 THR HB H 3.95 0.02 1 435 45 45 THR HG2 H 1.07 0.02 1 436 45 45 THR C C 174.1 0.3 1 437 45 45 THR CA C 62.4 0.3 1 438 45 45 THR CB C 70.0 0.3 1 439 45 45 THR CG2 C 21.2 0.3 1 440 45 45 THR N N 120.0 0.3 1 441 46 46 ILE H H 9.33 0.02 1 442 46 46 ILE HA H 4.87 0.02 1 443 46 46 ILE HB H 1.67 0.02 1 444 46 46 ILE HD1 H 0.65 0.02 1 445 46 46 ILE HG12 H 1.45 0.02 2 446 46 46 ILE HG13 H 0.65 0.02 2 447 46 46 ILE HG2 H 0.93 0.02 1 448 46 46 ILE CA C 60.4 0.3 1 449 46 46 ILE CB C 41.2 0.3 1 450 46 46 ILE CD1 C 15.4 0.3 1 451 46 46 ILE CG1 C 27.6 0.3 1 452 46 46 ILE CG2 C 20.0 0.3 1 453 46 46 ILE N N 128.2 0.3 1 454 47 47 ILE H H 9.10 0.02 1 455 47 47 ILE HA H 5.21 0.02 1 456 47 47 ILE HB H 1.93 0.02 1 457 47 47 ILE HD1 H 0.77 0.02 1 458 47 47 ILE HG12 H 1.66 0.02 2 459 47 47 ILE HG13 H 1.24 0.02 2 460 47 47 ILE HG2 H 0.90 0.02 1 461 47 47 ILE C C 176.3 0.3 1 462 47 47 ILE CA C 60.0 0.3 1 463 47 47 ILE CB C 37.4 0.3 1 464 47 47 ILE CD1 C 11.9 0.3 1 465 47 47 ILE CG1 C 27.1 0.3 1 466 47 47 ILE CG2 C 17.6 0.3 1 467 47 47 ILE N N 128.2 0.3 1 468 48 48 TYR H H 9.11 0.02 1 469 48 48 TYR HA H 5.56 0.02 1 470 48 48 TYR HB2 H 2.59 0.02 1 471 48 48 TYR HD1 H 6.70 0.02 1 472 48 48 TYR HE1 H 6.51 0.02 1 473 48 48 TYR C C 171.2 0.3 1 474 48 48 TYR CA C 54.9 0.3 1 475 48 48 TYR CB C 42.4 0.3 1 476 48 48 TYR CD1 C 132.4 0.3 1 477 48 48 TYR CE1 C 116.1 0.3 1 478 48 48 TYR N N 125.2 0.3 1 479 49 49 ASP H H 8.82 0.02 1 480 49 49 ASP HA H 5.05 0.02 1 481 49 49 ASP HB2 H 2.53 0.02 2 482 49 49 ASP HB3 H 2.44 0.02 2 483 49 49 ASP CA C 56.5 0.3 1 484 49 49 ASP N N 120.4 0.3 1 485 50 50 PRO HA H 5.35 0.02 1 486 50 50 PRO HB2 H 2.18 0.02 1 487 50 50 PRO HD2 H 4.08 0.02 2 488 50 50 PRO HD3 H 3.68 0.02 2 489 50 50 PRO HG2 H 1.81 0.02 1 490 50 50 PRO C C 177.7 0.3 1 491 50 50 PRO CA C 62.5 0.3 1 492 50 50 PRO CB C 32.5 0.3 1 493 50 50 PRO CD C 51.2 0.3 1 494 50 50 PRO CG C 26.9 0.3 1 495 51 51 LYS H H 8.73 0.02 1 496 51 51 LYS HA H 4.28 0.02 1 497 51 51 LYS HB2 H 1.87 0.02 2 498 51 51 LYS HB3 H 1.84 0.02 2 499 51 51 LYS HD2 H 1.73 0.02 1 500 51 51 LYS HE2 H 3.02 0.02 1 501 51 51 LYS HG2 H 1.53 0.02 2 502 51 51 LYS HG3 H 1.44 0.02 2 503 51 51 LYS C C 177.4 0.3 1 504 51 51 LYS CA C 57.6 0.3 1 505 51 51 LYS CB C 31.8 0.3 1 506 51 51 LYS CD C 28.9 0.3 1 507 51 51 LYS CE C 41.8 0.3 1 508 51 51 LYS CG C 25.4 0.3 1 509 51 51 LYS N N 119.0 0.3 1 510 52 52 LEU H H 7.94 0.02 1 511 52 52 LEU HA H 4.57 0.02 1 512 52 52 LEU HB2 H 1.82 0.02 2 513 52 52 LEU HB3 H 1.58 0.02 2 514 52 52 LEU HD1 H 0.85 0.02 1 515 52 52 LEU HD2 H 0.88 0.02 1 516 52 52 LEU HG H 1.47 0.02 1 517 52 52 LEU C C 176.4 0.3 1 518 52 52 LEU CA C 55.2 0.3 1 519 52 52 LEU CB C 46.5 0.3 1 520 52 52 LEU CD1 C 23.0 0.3 1 521 52 52 LEU CD2 C 25.3 0.3 1 522 52 52 LEU CG C 27.1 0.3 1 523 52 52 LEU N N 118.3 0.3 1 524 53 53 GLN H H 8.13 0.02 1 525 53 53 GLN HA H 4.57 0.02 1 526 53 53 GLN HB2 H 2.51 0.02 2 527 53 53 GLN HB3 H 1.27 0.02 2 528 53 53 GLN HE21 H 7.99 0.02 1 529 53 53 GLN HE22 H 6.83 0.02 1 530 53 53 GLN HG2 H 1.86 0.02 1 531 53 53 GLN C C 172.7 0.3 1 532 53 53 GLN CA C 52.9 0.3 1 533 53 53 GLN CB C 32.3 0.3 1 534 53 53 GLN CG C 33.4 0.3 1 535 53 53 GLN N N 116.6 0.3 1 536 53 53 GLN NE2 N 113.3 0.3 1 537 54 54 THR H H 8.45 0.02 1 538 54 54 THR HA H 4.89 0.02 1 539 54 54 THR HB H 4.66 0.02 1 540 54 54 THR HG2 H 1.24 0.02 1 541 54 54 THR CA C 57.4 0.3 1 542 54 54 THR CB C 70.1 0.3 1 543 54 54 THR CG2 C 21.2 0.3 1 544 54 54 THR N N 109.0 0.3 1 545 55 55 PRO HA H 3.72 0.02 1 546 55 55 PRO HB2 H 2.03 0.02 2 547 55 55 PRO HB3 H 2.20 0.02 2 548 55 55 PRO HD2 H 3.91 0.02 2 549 55 55 PRO HD3 H 3.85 0.02 2 550 55 55 PRO HG2 H 2.25 0.02 2 551 55 55 PRO HG3 H 1.86 0.02 2 552 55 55 PRO C C 176.5 0.3 1 553 55 55 PRO CA C 66.0 0.3 1 554 55 55 PRO CB C 32.3 0.3 1 555 55 55 PRO CD C 50.0 0.3 1 556 55 55 PRO CG C 28.8 0.3 1 557 56 56 LYS H H 7.49 0.02 1 558 56 56 LYS HA H 4.12 0.02 1 559 56 56 LYS HB2 H 1.75 0.02 1 560 56 56 LYS HD2 H 1.62 0.02 2 561 56 56 LYS HD3 H 1.32 0.02 2 562 56 56 LYS HE2 H 3.04 0.02 2 563 56 56 LYS HE3 H 2.98 0.02 2 564 56 56 LYS HG2 H 1.44 0.02 2 565 56 56 LYS HG3 H 1.34 0.02 2 566 56 56 LYS C C 178.4 0.3 1 567 56 56 LYS CA C 58.8 0.3 1 568 56 56 LYS CB C 33.0 0.3 1 569 56 56 LYS CD C 28.9 0.3 1 570 56 56 LYS CE C 42.2 0.3 1 571 56 56 LYS CG C 24.7 0.3 1 572 56 56 LYS N N 114.1 0.3 1 573 57 57 THR H H 8.05 0.02 1 574 57 57 THR HA H 4.15 0.02 1 575 57 57 THR HB H 4.37 0.02 1 576 57 57 THR HG2 H 1.27 0.02 1 577 57 57 THR C C 179.5 0.3 1 578 57 57 THR CA C 65.6 0.3 1 579 57 57 THR CB C 67.7 0.3 1 580 57 57 THR CG2 C 22.4 0.3 1 581 57 57 THR N N 112.5 0.3 1 582 58 58 LEU H H 7.89 0.02 1 583 58 58 LEU HA H 3.96 0.02 1 584 58 58 LEU HB2 H 1.71 0.02 2 585 58 58 LEU HB3 H 1.64 0.02 2 586 58 58 LEU HD1 H -0.13 0.02 1 587 58 58 LEU HD2 H 0.43 0.02 1 588 58 58 LEU HG H 1.53 0.02 1 589 58 58 LEU C C 177.3 0.3 1 590 58 58 LEU CA C 57.6 0.3 1 591 58 58 LEU CB C 41.1 0.3 1 592 58 58 LEU CD1 C 25.0 0.3 1 593 58 58 LEU CD2 C 22.4 0.3 1 594 58 58 LEU CG C 25.3 0.3 1 595 58 58 LEU N N 125.8 0.3 1 596 59 59 GLN H H 8.23 0.02 1 597 59 59 GLN HA H 3.59 0.02 1 598 59 59 GLN HB2 H 2.56 0.02 2 599 59 59 GLN HB3 H 1.89 0.02 2 600 59 59 GLN HE21 H 7.49 0.02 1 601 59 59 GLN HE22 H 6.72 0.02 1 602 59 59 GLN HG2 H 2.15 0.02 1 603 59 59 GLN C C 178.1 0.3 1 604 59 59 GLN CA C 60.1 0.3 1 605 59 59 GLN CB C 27.7 0.3 1 606 59 59 GLN CG C 32.9 0.3 1 607 59 59 GLN N N 119.9 0.3 1 608 59 59 GLN NE2 N 111.3 0.3 1 609 60 60 GLU H H 8.36 0.02 1 610 60 60 GLU HA H 3.88 0.02 1 611 60 60 GLU HB2 H 2.09 0.02 1 612 60 60 GLU HG2 H 2.57 0.02 1 613 60 60 GLU C C 178.3 0.3 1 614 60 60 GLU CA C 58.7 0.3 1 615 60 60 GLU CB C 29.4 0.3 1 616 60 60 GLU CG C 37.0 0.3 1 617 60 60 GLU N N 118.3 0.3 1 618 61 61 ALA H H 7.62 0.02 1 619 61 61 ALA HA H 4.16 0.02 1 620 61 61 ALA HB H 1.43 0.02 1 621 61 61 ALA C C 180.1 0.3 1 622 61 61 ALA CA C 54.7 0.3 1 623 61 61 ALA CB C 17.7 0.3 1 624 61 61 ALA N N 121.0 0.3 1 625 62 62 ILE H H 7.43 0.02 1 626 62 62 ILE HA H 3.71 0.02 1 627 62 62 ILE HB H 1.71 0.02 1 628 62 62 ILE HD1 H 0.54 0.02 1 629 62 62 ILE HG2 H 0.88 0.02 1 630 62 62 ILE C C 178.3 0.3 1 631 62 62 ILE CA C 65.7 0.3 1 632 62 62 ILE CB C 38.0 0.3 1 633 62 62 ILE CD1 C 13.1 0.3 1 634 62 62 ILE CG1 C 29.9 0.3 1 635 62 62 ILE CG2 C 18.8 0.3 1 636 62 62 ILE N N 118.7 0.3 1 637 63 63 ASP H H 8.43 0.02 1 638 63 63 ASP HA H 5.04 0.02 1 639 63 63 ASP HB2 H 2.58 0.02 2 640 63 63 ASP HB3 H 2.81 0.02 2 641 63 63 ASP C C 181.3 0.3 1 642 63 63 ASP CA C 56.2 0.3 1 643 63 63 ASP CB C 41.2 0.3 1 644 63 63 ASP N N 123.1 0.3 1 645 64 64 ASP H H 8.34 0.02 1 646 64 64 ASP HA H 4.38 0.02 1 647 64 64 ASP HB2 H 3.17 0.02 2 648 64 64 ASP HB3 H 2.41 0.02 2 649 64 64 ASP CA C 56.4 0.3 1 650 64 64 ASP CB C 41.0 0.3 1 651 64 64 ASP N N 119.3 0.3 1 652 65 65 MET HA H 3.73 0.02 1 653 65 65 MET HB2 H 1.94 0.02 2 654 65 65 MET HB3 H 2.00 0.02 2 655 65 65 MET HE H 2.04 0.02 1 656 65 65 MET HG2 H 2.52 0.02 1 657 65 65 MET CA C 55.9 0.3 1 658 65 65 MET CB C 35.0 0.3 1 659 65 65 MET CE C 17.4 0.3 1 660 65 65 MET CG C 31.9 0.3 1 661 66 66 GLY H H 8.10 0.02 1 662 66 66 GLY HA2 H 4.05 0.02 2 663 66 66 GLY HA3 H 3.52 0.02 2 664 66 66 GLY CA C 44.9 0.3 1 665 67 67 PHE H H 6.75 0.02 1 666 67 67 PHE HA H 4.62 0.02 1 667 67 67 PHE HB2 H 2.36 0.02 2 668 67 67 PHE HB3 H 3.14 0.02 2 669 67 67 PHE HD1 H 6.99 0.02 1 670 67 67 PHE HE1 H 7.24 0.02 1 671 67 67 PHE C C 172.8 0.3 1 672 67 67 PHE CA C 57.4 0.3 1 673 67 67 PHE CB C 41.2 0.3 1 674 67 67 PHE CD1 C 129.9 0.3 1 675 67 67 PHE CE1 C 129.9 0.3 1 676 67 67 PHE N N 118.1 0.3 1 677 68 68 ASP H H 7.93 0.02 1 678 68 68 ASP HA H 4.94 0.02 1 679 68 68 ASP HB2 H 2.60 0.02 2 680 68 68 ASP HB3 H 2.44 0.02 2 681 68 68 ASP C C 175.0 0.3 1 682 68 68 ASP CA C 53.6 0.3 1 683 68 68 ASP CB C 41.6 0.3 1 684 68 68 ASP N N 118.5 0.3 1 685 69 69 ALA H H 9.21 0.02 1 686 69 69 ALA HA H 5.51 0.02 1 687 69 69 ALA HB H 1.08 0.02 1 688 69 69 ALA C C 176.6 0.3 1 689 69 69 ALA CA C 50.4 0.3 1 690 69 69 ALA CB C 21.8 0.3 1 691 69 69 ALA N N 129.6 0.3 1 692 70 70 VAL H H 8.70 0.02 1 693 70 70 VAL HA H 4.33 0.02 1 694 70 70 VAL HB H 1.89 0.02 1 695 70 70 VAL HG1 H 0.94 0.02 1 696 70 70 VAL HG2 H 0.82 0.02 1 697 70 70 VAL C C 174.6 0.3 1 698 70 70 VAL CA C 61.1 0.3 1 699 70 70 VAL CB C 35.9 0.3 1 700 70 70 VAL CG1 C 17.7 0.3 1 701 70 70 VAL CG2 C 21.1 0.3 1 702 70 70 VAL N N 121.6 0.3 1 703 71 71 ILE H H 8.64 0.02 1 704 71 71 ILE HA H 3.93 0.02 1 705 71 71 ILE HB H 1.73 0.02 1 706 71 71 ILE HD1 H 0.78 0.02 1 707 71 71 ILE HG12 H 0.80 0.02 2 708 71 71 ILE HG13 H 0.83 0.02 2 709 71 71 ILE HG2 H 0.85 0.02 1 710 71 71 ILE C C 175.4 0.3 1 711 71 71 ILE CA C 62.8 0.3 1 712 71 71 ILE CB C 38.7 0.3 1 713 71 71 ILE CD1 C 14.0 0.3 1 714 71 71 ILE CG1 C 28.8 0.3 1 715 71 71 ILE CG2 C 17.7 0.3 1 716 71 71 ILE N N 126.4 0.3 1 717 72 72 HIS H H 8.83 0.02 1 718 72 72 HIS HA H 4.77 0.02 1 719 72 72 HIS HB2 H 2.54 0.02 1 720 72 72 HIS HD2 H 6.68 0.02 1 721 72 72 HIS CA C 56.7 0.3 1 722 72 72 HIS CB C 31.6 0.3 1 723 72 72 HIS CD2 C 116.2 0.3 1 724 72 72 HIS N N 127.5 0.3 1 725 73 73 ASN HA H 4.33 0.02 1 726 73 73 ASN HB2 H 2.67 0.02 2 727 73 73 ASN HB3 H 2.73 0.02 2 728 73 73 ASN HD21 H 7.71 0.02 1 729 73 73 ASN HD22 H 6.93 0.02 1 730 73 73 ASN CA C 53.7 0.3 1 731 73 73 ASN CB C 39.9 0.3 1 732 73 73 ASN ND2 N 112.1 0.3 1 stop_ save_ save_assigned_chemical_shifts_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XEASY stop_ loop_ _Experiment_label '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $MNK1-Cu(I)-HAH1 $HAH1-Cu(I)-MNK1 stop_ _Sample_conditions_label $conditions_MNK1-Cu(I)-HAH1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name HAH1 _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 75 2 PRO HA H 4.33 0.02 1 2 75 2 PRO HB2 H 2.36 0.02 2 3 75 2 PRO HB3 H 1.70 0.02 2 4 75 2 PRO HD2 H 3.61 0.02 2 5 75 2 PRO HD3 H 3.51 0.02 2 6 75 2 PRO HG2 H 2.18 0.02 2 7 75 2 PRO HG3 H 2.09 0.02 2 8 75 2 PRO C C 171.3 0.3 1 9 75 2 PRO CA C 62.8 0.3 1 10 75 2 PRO CB C 32.9 0.3 1 11 75 2 PRO CD C 49.7 0.3 1 12 75 2 PRO CG C 26.9 0.3 1 13 76 3 LYS H H 8.76 0.02 1 14 76 3 LYS HA H 5.08 0.02 1 15 76 3 LYS HB2 H 1.61 0.02 2 16 76 3 LYS HB3 H 1.67 0.02 2 17 76 3 LYS HD2 H 1.63 0.02 1 18 76 3 LYS HE2 H 2.89 0.02 1 19 76 3 LYS HG2 H 1.00 0.02 2 20 76 3 LYS HG3 H 1.36 0.02 2 21 76 3 LYS C C 174.3 0.3 1 22 76 3 LYS CA C 56.5 0.3 1 23 76 3 LYS CB C 33.8 0.3 1 24 76 3 LYS CD C 29.7 0.3 1 25 76 3 LYS CE C 43.0 0.3 1 26 76 3 LYS CG C 25.7 0.3 1 27 76 3 LYS N N 122.6 0.3 1 28 77 4 HIS H H 8.94 0.02 1 29 77 4 HIS HA H 5.01 0.02 1 30 77 4 HIS HB2 H 3.14 0.02 2 31 77 4 HIS HB3 H 3.04 0.02 2 32 77 4 HIS HD2 H 7.13 0.02 1 33 77 4 HIS C C 174.6 0.3 1 34 77 4 HIS CA C 56.5 0.3 1 35 77 4 HIS CB C 36.4 0.3 1 36 77 4 HIS CD2 C 117.1 0.3 1 37 77 4 HIS N N 123.3 0.3 1 38 78 5 GLU H H 8.96 0.02 1 39 78 5 GLU HA H 5.32 0.02 1 40 78 5 GLU HB2 H 1.87 0.02 2 41 78 5 GLU HB3 H 1.80 0.02 2 42 78 5 GLU HG2 H 2.23 0.02 2 43 78 5 GLU HG3 H 2.09 0.02 2 44 78 5 GLU C C 174.3 0.3 1 45 78 5 GLU CA C 55.4 0.3 1 46 78 5 GLU CB C 33.1 0.3 1 47 78 5 GLU CG C 37.4 0.3 1 48 78 5 GLU N N 122.2 0.3 1 49 79 6 PHE H H 9.09 0.02 1 50 79 6 PHE HA H 5.21 0.02 1 51 79 6 PHE HB2 H 2.88 0.02 2 52 79 6 PHE HB3 H 2.65 0.02 2 53 79 6 PHE HD1 H 7.13 0.02 1 54 79 6 PHE HE1 H 7.11 0.02 1 55 79 6 PHE C C 175.0 0.3 1 56 79 6 PHE CA C 56.5 0.3 1 57 79 6 PHE CB C 42.6 0.3 1 58 79 6 PHE CD1 C 129.3 0.3 1 59 79 6 PHE CE1 C 127.9 0.3 1 60 79 6 PHE N N 119.1 0.3 1 61 80 7 SER H H 9.39 0.02 1 62 80 7 SER HA H 5.39 0.02 1 63 80 7 SER HB2 H 3.93 0.02 2 64 80 7 SER HB3 H 3.87 0.02 2 65 80 7 SER C C 174.7 0.3 1 66 80 7 SER CA C 56.5 0.3 1 67 80 7 SER CB C 64.8 0.3 1 68 80 7 SER N N 117.9 0.3 1 69 81 8 VAL H H 8.08 0.02 1 70 81 8 VAL HA H 4.76 0.02 1 71 81 8 VAL HB H 1.69 0.02 1 72 81 8 VAL HG1 H 0.88 0.02 1 73 81 8 VAL HG2 H 0.69 0.02 1 74 81 8 VAL CA C 60.5 0.3 1 75 81 8 VAL CB C 35.8 0.3 1 76 81 8 VAL CG1 C 22.8 0.3 1 77 81 8 VAL CG2 C 20.7 0.3 1 78 81 8 VAL N N 125.2 0.3 1 79 82 9 ASP H H 8.05 0.02 1 80 82 9 ASP HA H 4.51 0.02 1 81 82 9 ASP HB2 H 2.97 0.02 2 82 82 9 ASP HB3 H 2.62 0.02 2 83 82 9 ASP C C 174.2 0.3 1 84 82 9 ASP CA C 55.0 0.3 1 85 82 9 ASP CB C 40.4 0.3 1 86 82 9 ASP N N 125.9 0.3 1 87 83 10 MET H H 7.89 0.02 1 88 83 10 MET HA H 4.20 0.02 1 89 83 10 MET HB2 H 1.83 0.02 1 90 83 10 MET HG2 H 2.00 0.02 1 91 83 10 MET C C 178.1 0.3 1 92 83 10 MET CA C 57.2 0.3 1 93 83 10 MET CB C 30.9 0.3 1 94 83 10 MET CG C 30.9 0.3 1 95 83 10 MET N N 125.9 0.3 1 96 84 11 THR H H 7.52 0.02 1 97 84 11 THR HA H 4.23 0.02 1 98 84 11 THR HB H 4.34 0.02 1 99 84 11 THR HG2 H 1.18 0.02 1 100 84 11 THR CA C 63.2 0.3 1 101 84 11 THR CB C 71.2 0.3 1 102 84 11 THR CG2 C 21.8 0.3 1 103 84 11 THR N N 106.5 0.3 1 104 85 12 CYS H H 8.52 0.02 1 105 85 12 CYS HA H 5.18 0.02 1 106 85 12 CYS HB2 H 3.12 0.02 2 107 85 12 CYS HB3 H 3.03 0.02 2 108 85 12 CYS CA C 56.5 0.3 1 109 85 12 CYS CB C 32.5 0.3 1 110 85 12 CYS N N 119.3 0.3 1 111 86 13 GLY H H 8.20 0.02 1 112 86 13 GLY HA2 H 3.92 0.02 2 113 86 13 GLY HA3 H 4.10 0.02 2 114 86 13 GLY CA C 46.7 0.3 1 115 86 13 GLY N N 115.1 0.3 1 116 87 14 GLY H H 8.58 0.02 1 117 87 14 GLY HA2 H 4.03 0.02 2 118 87 14 GLY HA3 H 4.30 0.02 2 119 87 14 GLY CA C 47.0 0.3 1 120 87 14 GLY N N 106.3 0.3 1 121 88 15 CYS H H 7.91 0.02 1 122 88 15 CYS HA H 4.12 0.02 1 123 88 15 CYS HB2 H 2.74 0.02 2 124 88 15 CYS HB3 H 3.52 0.02 2 125 88 15 CYS C C 178.0 0.3 1 126 88 15 CYS CA C 64.6 0.3 1 127 88 15 CYS CB C 30.9 0.3 1 128 88 15 CYS N N 124.6 0.3 1 129 89 16 ALA H H 7.53 0.02 1 130 89 16 ALA HA H 4.06 0.02 1 131 89 16 ALA HB H 1.62 0.02 1 132 89 16 ALA C C 179.7 0.3 1 133 89 16 ALA CA C 55.1 0.3 1 134 89 16 ALA CB C 18.7 0.3 1 135 89 16 ALA N N 122.3 0.3 1 136 90 17 GLU H H 8.20 0.02 1 137 90 17 GLU HA H 4.09 0.02 1 138 90 17 GLU HB2 H 2.20 0.02 2 139 90 17 GLU HB3 H 2.09 0.02 2 140 90 17 GLU HG2 H 2.39 0.02 2 141 90 17 GLU HG3 H 2.30 0.02 2 142 90 17 GLU C C 179.3 0.3 1 143 90 17 GLU CA C 59.3 0.3 1 144 90 17 GLU CB C 29.0 0.3 1 145 90 17 GLU CG C 36.1 0.3 1 146 90 17 GLU N N 119.7 0.3 1 147 91 18 ALA H H 7.78 0.02 1 148 91 18 ALA HA H 4.06 0.02 1 149 91 18 ALA HB H 1.56 0.02 1 150 91 18 ALA C C 180.1 0.3 1 151 91 18 ALA CA C 55.4 0.3 1 152 91 18 ALA CB C 18.2 0.3 1 153 91 18 ALA N N 121.2 0.3 1 154 92 19 VAL H H 7.59 0.02 1 155 92 19 VAL HA H 3.25 0.02 1 156 92 19 VAL HB H 2.18 0.02 1 157 92 19 VAL HG1 H 0.97 0.02 1 158 92 19 VAL HG2 H 0.58 0.02 1 159 92 19 VAL C C 177.0 0.3 1 160 92 19 VAL CA C 66.3 0.3 1 161 92 19 VAL CB C 30.6 0.3 1 162 92 19 VAL CG1 C 23.7 0.3 1 163 92 19 VAL CG2 C 21.5 0.3 1 164 92 19 VAL N N 118.1 0.3 1 165 93 20 SER H H 8.00 0.02 1 166 93 20 SER HA H 3.70 0.02 1 167 93 20 SER HB2 H 4.06 0.02 2 168 93 20 SER HB3 H 4.16 0.02 2 169 93 20 SER C C 179.7 0.3 1 170 93 20 SER CA C 61.9 0.3 1 171 93 20 SER CB C 62.7 0.3 1 172 93 20 SER N N 114.2 0.3 1 173 94 21 ARG H H 8.23 0.02 1 174 94 21 ARG HA H 4.01 0.02 1 175 94 21 ARG HB2 H 1.86 0.02 2 176 94 21 ARG HB3 H 1.75 0.02 2 177 94 21 ARG HD2 H 3.12 0.02 1 178 94 21 ARG HG2 H 1.83 0.02 2 179 94 21 ARG HG3 H 1.57 0.02 2 180 94 21 ARG C C 180.2 0.3 1 181 94 21 ARG CA C 57.8 0.3 1 182 94 21 ARG CB C 30.3 0.3 1 183 94 21 ARG CD C 43.5 0.3 1 184 94 21 ARG CG C 27.3 0.3 1 185 94 21 ARG N N 120.1 0.3 1 186 95 22 VAL H H 7.55 0.02 1 187 95 22 VAL HA H 3.98 0.02 1 188 95 22 VAL HB H 2.02 0.02 1 189 95 22 VAL HG1 H 0.82 0.02 1 190 95 22 VAL HG2 H 0.85 0.02 1 191 95 22 VAL C C 179.2 0.3 1 192 95 22 VAL CA C 64.6 0.3 1 193 95 22 VAL CB C 30.9 0.3 1 194 95 22 VAL CG1 C 20.1 0.3 1 195 95 22 VAL CG2 C 21.4 0.3 1 196 95 22 VAL N N 112.2 0.3 1 197 96 23 LEU H H 7.70 0.02 1 198 96 23 LEU HA H 3.85 0.02 1 199 96 23 LEU HB2 H 0.85 0.02 2 200 96 23 LEU HB3 H 1.36 0.02 2 201 96 23 LEU HD1 H 0.46 0.02 1 202 96 23 LEU HD2 H -0.04 0.02 1 203 96 23 LEU HG H 1.42 0.02 1 204 96 23 LEU C C 178.3 0.3 1 205 96 23 LEU CA C 57.6 0.3 1 206 96 23 LEU CB C 40.7 0.3 1 207 96 23 LEU CD1 C 21.7 0.3 1 208 96 23 LEU CD2 C 25.5 0.3 1 209 96 23 LEU CG C 25.9 0.3 1 210 96 23 LEU N N 121.8 0.3 1 211 97 24 ASN H H 8.80 0.02 1 212 97 24 ASN HA H 4.45 0.02 1 213 97 24 ASN HB2 H 2.93 0.02 2 214 97 24 ASN HB3 H 2.89 0.02 2 215 97 24 ASN HD21 H 7.81 0.02 1 216 97 24 ASN HD22 H 7.21 0.02 1 217 97 24 ASN C C 178.0 0.3 1 218 97 24 ASN CA C 55.1 0.3 1 219 97 24 ASN CB C 37.5 0.3 1 220 97 24 ASN N N 118.3 0.3 1 221 97 24 ASN ND2 N 112.9 0.3 1 222 98 25 LYS H H 7.46 0.02 1 223 98 25 LYS HA H 4.00 0.02 1 224 98 25 LYS HB2 H 1.90 0.02 2 225 98 25 LYS HB3 H 1.81 0.02 2 226 98 25 LYS HD2 H 1.64 0.02 1 227 98 25 LYS HE2 H 2.94 0.02 1 228 98 25 LYS HG2 H 1.51 0.02 2 229 98 25 LYS HG3 H 1.40 0.02 2 230 98 25 LYS C C 177.8 0.3 1 231 98 25 LYS CA C 58.5 0.3 1 232 98 25 LYS CB C 32.5 0.3 1 233 98 25 LYS CD C 29.4 0.3 1 234 98 25 LYS CE C 42.2 0.3 1 235 98 25 LYS CG C 25.4 0.3 1 236 98 25 LYS N N 119.0 0.3 1 237 99 26 LEU H H 7.10 0.02 1 238 99 26 LEU HA H 4.13 0.02 1 239 99 26 LEU HB2 H 1.44 0.02 2 240 99 26 LEU HB3 H 1.96 0.02 2 241 99 26 LEU HD1 H 0.40 0.02 1 242 99 26 LEU HD2 H 0.47 0.02 1 243 99 26 LEU HG H 1.76 0.02 1 244 99 26 LEU C C 178.5 0.3 1 245 99 26 LEU CA C 57.8 0.3 1 246 99 26 LEU CB C 42.1 0.3 1 247 99 26 LEU CD1 C 25.6 0.3 1 248 99 26 LEU CD2 C 22.0 0.3 1 249 99 26 LEU CG C 26.2 0.3 1 250 99 26 LEU N N 121.3 0.3 1 251 100 27 GLY H H 7.75 0.02 1 252 100 27 GLY HA2 H 3.98 0.02 2 253 100 27 GLY HA3 H 4.33 0.02 2 254 100 27 GLY C C 173.4 0.3 1 255 100 27 GLY CA C 44.2 0.3 1 256 100 27 GLY N N 104.2 0.3 1 257 101 28 GLY H H 8.59 0.02 1 258 101 28 GLY HA2 H 3.93 0.02 1 259 101 28 GLY C C 175.5 0.3 1 260 101 28 GLY CA C 47.5 0.3 1 261 101 28 GLY N N 106.3 0.3 1 262 102 29 VAL H H 7.89 0.02 1 263 102 29 VAL HA H 4.93 0.02 1 264 102 29 VAL HB H 2.03 0.02 1 265 102 29 VAL HG1 H 1.05 0.02 1 266 102 29 VAL HG2 H 0.95 0.02 1 267 102 29 VAL C C 174.2 0.3 1 268 102 29 VAL CA C 59.5 0.3 1 269 102 29 VAL CB C 36.0 0.3 1 270 102 29 VAL CG1 C 23.0 0.3 1 271 102 29 VAL CG2 C 19.8 0.3 1 272 102 29 VAL N N 110.2 0.3 1 273 103 30 LYS H H 8.28 0.02 1 274 103 30 LYS HA H 4.60 0.02 1 275 103 30 LYS HB2 H 1.87 0.02 2 276 103 30 LYS HB3 H 1.77 0.02 2 277 103 30 LYS HD2 H 1.65 0.02 1 278 103 30 LYS HE2 H 2.95 0.02 1 279 103 30 LYS HG2 H 1.45 0.02 2 280 103 30 LYS HG3 H 1.38 0.02 2 281 103 30 LYS C C 175.0 0.3 1 282 103 30 LYS CA C 56.5 0.3 1 283 103 30 LYS CB C 34.9 0.3 1 284 103 30 LYS CD C 29.4 0.3 1 285 103 30 LYS CE C 42.3 0.3 1 286 103 30 LYS CG C 25.0 0.3 1 287 103 30 LYS N N 123.6 0.3 1 288 104 31 TYR H H 8.50 0.02 1 289 104 31 TYR HA H 5.95 0.02 1 290 104 31 TYR HB2 H 2.71 0.02 1 291 104 31 TYR HD1 H 6.58 0.02 1 292 104 31 TYR HE1 H 6.81 0.02 1 293 104 31 TYR C C 172.8 0.3 1 294 104 31 TYR CA C 55.2 0.3 1 295 104 31 TYR CB C 43.0 0.3 1 296 104 31 TYR CD1 C 132.0 0.3 1 297 104 31 TYR CE1 C 115.8 0.3 1 298 104 31 TYR N N 121.6 0.3 1 299 105 32 ASP H H 8.77 0.02 1 300 105 32 ASP HA H 5.01 0.02 1 301 105 32 ASP HB2 H 2.63 0.02 2 302 105 32 ASP HB3 H 2.50 0.02 2 303 105 32 ASP C C 174.9 0.3 1 304 105 32 ASP CA C 53.8 0.3 1 305 105 32 ASP CB C 44.8 0.3 1 306 105 32 ASP N N 119.0 0.3 1 307 106 33 ILE H H 9.08 0.02 1 308 106 33 ILE HA H 4.36 0.02 1 309 106 33 ILE HB H 1.93 0.02 1 310 106 33 ILE HD1 H 0.92 0.02 1 311 106 33 ILE HG12 H 1.82 0.02 2 312 106 33 ILE HG13 H 0.97 0.02 2 313 106 33 ILE HG2 H 0.82 0.02 1 314 106 33 ILE C C 174.0 0.3 1 315 106 33 ILE CA C 61.7 0.3 1 316 106 33 ILE CB C 39.1 0.3 1 317 106 33 ILE CD1 C 14.4 0.3 1 318 106 33 ILE CG1 C 29.0 0.3 1 319 106 33 ILE CG2 C 17.6 0.3 1 320 106 33 ILE N N 125.2 0.3 1 321 107 34 ASP H H 9.08 0.02 1 322 107 34 ASP HA H 4.94 0.02 1 323 107 34 ASP HB2 H 2.95 0.02 2 324 107 34 ASP HB3 H 2.52 0.02 2 325 107 34 ASP C C 175.6 0.3 1 326 107 34 ASP CA C 51.1 0.3 1 327 107 34 ASP CB C 40.7 0.3 1 328 107 34 ASP N N 130.3 0.3 1 329 108 35 LEU H H 8.91 0.02 1 330 108 35 LEU HA H 4.28 0.02 1 331 108 35 LEU HB2 H 1.96 0.02 2 332 108 35 LEU HB3 H 1.52 0.02 2 333 108 35 LEU HD1 H 0.76 0.02 1 334 108 35 LEU HD2 H 0.84 0.02 1 335 108 35 LEU HG H 1.50 0.02 1 336 108 35 LEU CA C 60.0 0.3 1 337 108 35 LEU CB C 39.8 0.3 1 338 108 35 LEU CD1 C 25.0 0.3 1 339 108 35 LEU CD2 C 25.4 0.3 1 340 108 35 LEU CG C 27.7 0.3 1 341 108 35 LEU N N 124.1 0.3 1 342 109 36 PRO HA H 4.26 0.02 1 343 109 36 PRO HB2 H 2.35 0.02 2 344 109 36 PRO HB3 H 1.75 0.02 2 345 109 36 PRO HD2 H 4.25 0.02 2 346 109 36 PRO HD3 H 3.80 0.02 2 347 109 36 PRO HG2 H 2.15 0.02 2 348 109 36 PRO HG3 H 1.97 0.02 2 349 109 36 PRO C C 177.9 0.3 1 350 109 36 PRO CA C 66.6 0.3 1 351 109 36 PRO CB C 31.6 0.3 1 352 109 36 PRO CD C 49.8 0.3 1 353 109 36 PRO CG C 28.4 0.3 1 354 110 37 ASN H H 7.23 0.02 1 355 110 37 ASN HA H 4.91 0.02 1 356 110 37 ASN HB2 H 2.78 0.02 2 357 110 37 ASN HB3 H 2.35 0.02 2 358 110 37 ASN HD21 H 6.97 0.02 1 359 110 37 ASN HD22 H 9.18 0.02 1 360 110 37 ASN C C 172.8 0.3 1 361 110 37 ASN CA C 52.4 0.3 1 362 110 37 ASN CB C 39.0 0.3 1 363 110 37 ASN N N 110.1 0.3 1 364 110 37 ASN ND2 N 119.3 0.3 1 365 111 38 LYS H H 8.37 0.02 1 366 111 38 LYS HA H 3.71 0.02 1 367 111 38 LYS HB2 H 2.44 0.02 2 368 111 38 LYS HB3 H 2.00 0.02 2 369 111 38 LYS HD2 H 1.70 0.02 2 370 111 38 LYS HD3 H 1.85 0.02 2 371 111 38 LYS HE2 H 3.17 0.02 1 372 111 38 LYS HG2 H 1.58 0.02 1 373 111 38 LYS C C 174.8 0.3 1 374 111 38 LYS CA C 59.2 0.3 1 375 111 38 LYS CB C 28.7 0.3 1 376 111 38 LYS CD C 31.5 0.3 1 377 111 38 LYS CE C 43.6 0.3 1 378 111 38 LYS CG C 27.3 0.3 1 379 111 38 LYS N N 120.3 0.3 1 380 112 39 LYS H H 8.19 0.02 1 381 112 39 LYS HA H 5.61 0.02 1 382 112 39 LYS HB2 H 1.76 0.02 2 383 112 39 LYS HB3 H 1.57 0.02 2 384 112 39 LYS HD2 H 1.53 0.02 2 385 112 39 LYS HD3 H 1.65 0.02 2 386 112 39 LYS HE2 H 2.98 0.02 2 387 112 39 LYS HE3 H 2.93 0.02 2 388 112 39 LYS HG2 H 1.45 0.02 2 389 112 39 LYS HG3 H 1.26 0.02 2 390 112 39 LYS C C 174.7 0.3 1 391 112 39 LYS CA C 55.0 0.3 1 392 112 39 LYS CB C 37.7 0.3 1 393 112 39 LYS CD C 29.5 0.3 1 394 112 39 LYS CE C 42.2 0.3 1 395 112 39 LYS CG C 25.3 0.3 1 396 112 39 LYS N N 116.8 0.3 1 397 113 40 VAL H H 9.22 0.02 1 398 113 40 VAL HA H 4.94 0.02 1 399 113 40 VAL HB H 1.87 0.02 1 400 113 40 VAL HG1 H 0.92 0.02 1 401 113 40 VAL HG2 H 0.86 0.02 1 402 113 40 VAL C C 173.9 0.3 1 403 113 40 VAL CA C 61.0 0.3 1 404 113 40 VAL CB C 35.8 0.3 1 405 113 40 VAL CG1 C 22.8 0.3 1 406 113 40 VAL CG2 C 21.0 0.3 1 407 113 40 VAL N N 121.2 0.3 1 408 114 41 CYS H H 8.79 0.02 1 409 114 41 CYS HA H 5.57 0.02 1 410 114 41 CYS HB2 H 3.03 0.02 2 411 114 41 CYS HB3 H 3.07 0.02 2 412 114 41 CYS C C 174.7 0.3 1 413 114 41 CYS CA C 57.0 0.3 1 414 114 41 CYS CB C 29.0 0.3 1 415 114 41 CYS N N 127.1 0.3 1 416 115 42 ILE H H 9.65 0.02 1 417 115 42 ILE HA H 4.94 0.02 1 418 115 42 ILE HB H 2.04 0.02 1 419 115 42 ILE HD1 H 0.82 0.02 1 420 115 42 ILE HG12 H 0.93 0.02 2 421 115 42 ILE HG13 H 1.82 0.02 2 422 115 42 ILE HG2 H 0.96 0.02 1 423 115 42 ILE C C 174.1 0.3 1 424 115 42 ILE CA C 61.1 0.3 1 425 115 42 ILE CB C 42.5 0.3 1 426 115 42 ILE CD1 C 17.8 0.3 1 427 115 42 ILE CG1 C 28.4 0.3 1 428 115 42 ILE CG2 C 19.3 0.3 1 429 115 42 ILE N N 126.1 0.3 1 430 116 43 GLU H H 9.65 0.02 1 431 116 43 GLU HA H 5.32 0.02 1 432 116 43 GLU HB2 H 2.13 0.02 2 433 116 43 GLU HB3 H 1.88 0.02 2 434 116 43 GLU HG2 H 2.12 0.02 1 435 116 43 GLU C C 175.8 0.3 1 436 116 43 GLU CA C 55.2 0.3 1 437 116 43 GLU CB C 31.9 0.3 1 438 116 43 GLU CG C 36.2 0.3 1 439 116 43 GLU N N 130.7 0.3 1 440 117 44 SER H H 8.75 0.02 1 441 117 44 SER HB2 H 4.38 0.02 2 442 117 44 SER HB3 H 3.94 0.02 2 443 117 44 SER C C 177.9 0.3 1 444 117 44 SER CB C 65.9 0.3 1 445 117 44 SER N N 121.3 0.3 1 446 118 45 GLU H H 9.05 0.02 1 447 118 45 GLU HA H 4.57 0.02 1 448 118 45 GLU HB2 H 1.65 0.02 1 449 118 45 GLU HG2 H 2.30 0.02 2 450 118 45 GLU HG3 H 2.19 0.02 2 451 118 45 GLU C C 177.5 0.3 1 452 118 45 GLU CA C 55.9 0.3 1 453 118 45 GLU CB C 29.6 0.3 1 454 118 45 GLU CG C 36.2 0.3 1 455 118 45 GLU N N 120.8 0.3 1 456 119 46 HIS H H 8.43 0.02 1 457 119 46 HIS HA H 4.63 0.02 1 458 119 46 HIS HB2 H 3.03 0.02 2 459 119 46 HIS HB3 H 2.87 0.02 2 460 119 46 HIS HD2 H 6.85 0.02 1 461 119 46 HIS HE1 H 7.93 0.02 1 462 119 46 HIS C C 175.6 0.3 1 463 119 46 HIS CA C 57.3 0.3 1 464 119 46 HIS CB C 32.3 0.3 1 465 119 46 HIS N N 120.0 0.3 1 466 120 47 SER H H 9.05 0.02 1 467 120 47 SER HA H 4.36 0.02 1 468 120 47 SER HB2 H 4.15 0.02 2 469 120 47 SER HB3 H 4.37 0.02 2 470 120 47 SER C C 174.6 0.3 1 471 120 47 SER CA C 57.8 0.3 1 472 120 47 SER CB C 64.8 0.3 1 473 120 47 SER N N 116.2 0.3 1 474 121 48 MET H H 8.91 0.02 1 475 121 48 MET HA H 3.32 0.02 1 476 121 48 MET HB2 H 1.47 0.02 1 477 121 48 MET HG2 H 1.67 0.02 2 478 121 48 MET HG3 H 1.36 0.02 2 479 121 48 MET C C 177.7 0.3 1 480 121 48 MET CA C 60.5 0.3 1 481 121 48 MET CB C 30.9 0.3 1 482 121 48 MET CG C 31.2 0.3 1 483 121 48 MET N N 121.5 0.3 1 484 122 49 ASP H H 8.32 0.02 1 485 122 49 ASP HA H 4.18 0.02 1 486 122 49 ASP HB2 H 2.51 0.02 1 487 122 49 ASP C C 179.2 0.3 1 488 122 49 ASP CA C 57.7 0.3 1 489 122 49 ASP CB C 40.4 0.3 1 490 122 49 ASP N N 116.2 0.3 1 491 123 50 THR H H 8.05 0.02 1 492 123 50 THR HA H 3.87 0.02 1 493 123 50 THR HB H 4.26 0.02 1 494 123 50 THR HG2 H 0.94 0.02 1 495 123 50 THR C C 177.3 0.3 1 496 123 50 THR CA C 66.4 0.3 1 497 123 50 THR CB C 68.6 0.3 1 498 123 50 THR CG2 C 21.8 0.3 1 499 123 50 THR N N 120.2 0.3 1 500 124 51 LEU H H 7.95 0.02 1 501 124 51 LEU HA H 3.49 0.02 1 502 124 51 LEU HB2 H 2.02 0.02 2 503 124 51 LEU HB3 H 0.83 0.02 2 504 124 51 LEU HD1 H 0.89 0.02 1 505 124 51 LEU HD2 H 0.65 0.02 1 506 124 51 LEU HG H 1.72 0.02 1 507 124 51 LEU C C 177.4 0.3 1 508 124 51 LEU CA C 58.3 0.3 1 509 124 51 LEU CB C 42.6 0.3 1 510 124 51 LEU CD1 C 26.2 0.3 1 511 124 51 LEU CD2 C 22.4 0.3 1 512 124 51 LEU CG C 26.2 0.3 1 513 124 51 LEU N N 124.4 0.3 1 514 125 52 LEU H H 8.99 0.02 1 515 125 52 LEU HA H 3.53 0.02 1 516 125 52 LEU HB2 H 1.90 0.02 2 517 125 52 LEU HB3 H 1.71 0.02 2 518 125 52 LEU HD1 H 0.96 0.02 1 519 125 52 LEU HD2 H 0.95 0.02 1 520 125 52 LEU HG H 1.54 0.02 1 521 125 52 LEU C C 177.9 0.3 1 522 125 52 LEU CA C 58.5 0.3 1 523 125 52 LEU CB C 42.8 0.3 1 524 125 52 LEU CD1 C 24.2 0.3 1 525 125 52 LEU CD2 C 25.5 0.3 1 526 125 52 LEU N N 120.9 0.3 1 527 126 53 ALA H H 7.85 0.02 1 528 126 53 ALA HA H 3.88 0.02 1 529 126 53 ALA HB H 1.41 0.02 1 530 126 53 ALA C C 180.6 0.3 1 531 126 53 ALA CA C 55.0 0.3 1 532 126 53 ALA CB C 18.2 0.3 1 533 126 53 ALA N N 118.7 0.3 1 534 127 54 THR H H 7.66 0.02 1 535 127 54 THR HA H 3.61 0.02 1 536 127 54 THR HB H 4.05 0.02 1 537 127 54 THR HG2 H 0.94 0.02 1 538 127 54 THR C C 175.5 0.3 1 539 127 54 THR CA C 67.4 0.3 1 540 127 54 THR CB C 67.9 0.3 1 541 127 54 THR CG2 C 21.5 0.3 1 542 127 54 THR N N 114.4 0.3 1 543 128 55 LEU H H 8.15 0.02 1 544 128 55 LEU HA H 3.77 0.02 1 545 128 55 LEU HB2 H 1.68 0.02 2 546 128 55 LEU HB3 H 0.96 0.02 2 547 128 55 LEU HD1 H -0.19 0.02 1 548 128 55 LEU HD2 H 0.51 0.02 1 549 128 55 LEU HG H 1.27 0.02 1 550 128 55 LEU C C 179.5 0.3 1 551 128 55 LEU CA C 57.9 0.3 1 552 128 55 LEU CB C 41.8 0.3 1 553 128 55 LEU CD1 C 25.1 0.3 1 554 128 55 LEU CD2 C 23.8 0.3 1 555 128 55 LEU CG C 26.8 0.3 1 556 128 55 LEU N N 119.6 0.3 1 557 129 56 LYS H H 8.32 0.02 1 558 129 56 LYS HA H 3.90 0.02 1 559 129 56 LYS HB2 H 1.93 0.02 2 560 129 56 LYS HB3 H 1.81 0.02 2 561 129 56 LYS HD2 H 1.65 0.02 1 562 129 56 LYS HE2 H 2.94 0.02 1 563 129 56 LYS HG2 H 1.65 0.02 2 564 129 56 LYS HG3 H 1.42 0.02 2 565 129 56 LYS C C 179.3 0.3 1 566 129 56 LYS CA C 59.8 0.3 1 567 129 56 LYS CB C 32.4 0.3 1 568 129 56 LYS CD C 29.6 0.3 1 569 129 56 LYS CE C 42.1 0.3 1 570 129 56 LYS CG C 27.1 0.3 1 571 129 56 LYS N N 118.7 0.3 1 572 130 57 LYS H H 7.68 0.02 1 573 130 57 LYS HA H 4.14 0.02 1 574 130 57 LYS HB2 H 2.18 0.02 2 575 130 57 LYS HB3 H 1.96 0.02 2 576 130 57 LYS HD2 H 1.66 0.02 1 577 130 57 LYS HE2 H 2.93 0.02 1 578 130 57 LYS HG2 H 1.56 0.02 2 579 130 57 LYS HG3 H 1.41 0.02 2 580 130 57 LYS CA C 58.5 0.3 1 581 130 57 LYS CB C 32.1 0.3 1 582 130 57 LYS CD C 29.5 0.3 1 583 130 57 LYS CE C 41.7 0.3 1 584 130 57 LYS CG C 25.3 0.3 1 585 130 57 LYS N N 121.2 0.3 1 586 131 58 THR H H 7.41 0.02 1 587 131 58 THR HA H 4.15 0.02 1 588 131 58 THR HB H 4.16 0.02 1 589 131 58 THR HG2 H 1.24 0.02 1 590 131 58 THR C C 176.2 0.3 1 591 131 58 THR CA C 63.4 0.3 1 592 131 58 THR CB C 70.7 0.3 1 593 131 58 THR CG2 C 21.5 0.3 1 594 131 58 THR N N 106.5 0.3 1 595 132 59 GLY H H 7.78 0.02 1 596 132 59 GLY HA2 H 3.70 0.02 2 597 132 59 GLY HA3 H 4.00 0.02 2 598 132 59 GLY C C 173.6 0.3 1 599 132 59 GLY CA C 45.5 0.3 1 600 132 59 GLY N N 106.0 0.3 1 601 133 60 LYS H H 7.41 0.02 1 602 133 60 LYS HA H 4.57 0.02 1 603 133 60 LYS HB2 H 1.89 0.02 2 604 133 60 LYS HB3 H 1.81 0.02 2 605 133 60 LYS HD2 H 1.65 0.02 2 606 133 60 LYS HD3 H 1.53 0.02 2 607 133 60 LYS HE2 H 3.02 0.02 2 608 133 60 LYS HE3 H 2.93 0.02 2 609 133 60 LYS HG2 H 1.48 0.02 2 610 133 60 LYS HG3 H 1.41 0.02 2 611 133 60 LYS C C 176.8 0.3 1 612 133 60 LYS CA C 53.3 0.3 1 613 133 60 LYS CB C 32.6 0.3 1 614 133 60 LYS CD C 29.4 0.3 1 615 133 60 LYS CE C 42.1 0.3 1 616 133 60 LYS CG C 25.1 0.3 1 617 133 60 LYS N N 118.4 0.3 1 618 134 61 THR H H 8.88 0.02 1 619 134 61 THR HA H 4.21 0.02 1 620 134 61 THR HB H 4.01 0.02 1 621 134 61 THR HG2 H 1.22 0.02 1 622 134 61 THR C C 174.6 0.3 1 623 134 61 THR CA C 64.7 0.3 1 624 134 61 THR CB C 68.7 0.3 1 625 134 61 THR CG2 C 22.1 0.3 1 626 134 61 THR N N 118.2 0.3 1 627 135 62 VAL H H 8.57 0.02 1 628 135 62 VAL HA H 5.29 0.02 1 629 135 62 VAL HB H 1.76 0.02 1 630 135 62 VAL HG1 H 0.96 0.02 1 631 135 62 VAL HG2 H 0.80 0.02 1 632 135 62 VAL C C 175.2 0.3 1 633 135 62 VAL CA C 60.3 0.3 1 634 135 62 VAL CB C 35.8 0.3 1 635 135 62 VAL CG1 C 22.9 0.3 1 636 135 62 VAL CG2 C 21.2 0.3 1 637 135 62 VAL N N 128.9 0.3 1 638 136 63 SER H H 9.05 0.02 1 639 136 63 SER HA H 4.86 0.02 1 640 136 63 SER HB2 H 3.86 0.02 2 641 136 63 SER HB3 H 3.78 0.02 2 642 136 63 SER C C 173.1 0.3 1 643 136 63 SER CA C 57.8 0.3 1 644 136 63 SER CB C 65.3 0.3 1 645 136 63 SER N N 119.4 0.3 1 646 137 64 TYR H H 9.40 0.02 1 647 137 64 TYR HA H 4.55 0.02 1 648 137 64 TYR HB2 H 2.95 0.02 1 649 137 64 TYR HD1 H 6.43 0.02 1 650 137 64 TYR HE1 H 6.70 0.02 1 651 137 64 TYR C C 175.4 0.3 1 652 137 64 TYR CA C 57.8 0.3 1 653 137 64 TYR CB C 38.8 0.3 1 654 137 64 TYR N N 125.4 0.3 1 655 138 65 LEU H H 8.33 0.02 1 656 138 65 LEU HA H 4.26 0.02 1 657 138 65 LEU HB2 H 1.32 0.02 2 658 138 65 LEU HB3 H 1.43 0.02 2 659 138 65 LEU HD1 H 0.77 0.02 1 660 138 65 LEU HD2 H 0.73 0.02 1 661 138 65 LEU HG H 1.43 0.02 1 662 138 65 LEU C C 176.5 0.3 1 663 138 65 LEU CA C 55.0 0.3 1 664 138 65 LEU CB C 41.9 0.3 1 665 138 65 LEU CD1 C 22.4 0.3 1 666 138 65 LEU CD2 C 25.6 0.3 1 667 138 65 LEU CG C 26.8 0.3 1 668 138 65 LEU N N 128.7 0.3 1 669 139 66 GLY H H 5.82 0.02 1 670 139 66 GLY HA2 H 3.35 0.02 2 671 139 66 GLY HA3 H 3.98 0.02 2 672 139 66 GLY C C 171.6 0.3 1 673 139 66 GLY CA C 45.1 0.3 1 674 139 66 GLY N N 105.6 0.3 1 675 140 67 LEU H H 7.98 0.02 1 676 140 67 LEU HA H 4.68 0.02 1 677 140 67 LEU HB2 H 1.56 0.02 2 678 140 67 LEU HB3 H 1.53 0.02 2 679 140 67 LEU HD1 H 0.82 0.02 1 680 140 67 LEU HD2 H 0.74 0.02 1 681 140 67 LEU HG H 1.60 0.02 1 682 140 67 LEU C C 177.9 0.3 1 683 140 67 LEU CA C 54.2 0.3 1 684 140 67 LEU CB C 43.8 0.3 1 685 140 67 LEU CD1 C 24.9 0.3 1 686 140 67 LEU CD2 C 24.6 0.3 1 687 140 67 LEU CG C 27.1 0.3 1 688 140 67 LEU N N 119.7 0.3 1 689 141 68 GLU H H 8.45 0.02 1 690 141 68 GLU HA H 4.24 0.02 1 691 141 68 GLU HB2 H 1.95 0.02 2 692 141 68 GLU HB3 H 1.84 0.02 2 693 141 68 GLU HG2 H 2.09 0.02 2 694 141 68 GLU HG3 H 2.25 0.02 2 695 141 68 GLU CA C 56.6 0.3 1 696 141 68 GLU CB C 30.4 0.3 1 697 141 68 GLU CG C 36.5 0.3 1 698 141 68 GLU N N 123.7 0.3 1 stop_ save_