data_30063 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of calmodulin in a complex with a peptide derived from a calmodulin-dependent kinase ; _BMRB_accession_number 30063 _BMRB_flat_file_name bmr30063.str _Entry_type original _Submission_date 2016-04-07 _Accession_date 2016-04-07 _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 Alphonse S. . . 2 Lee K. . . 3 Piserchio A. . . 4 Tavares C. D.J. . 5 Giles D. H. . 6 Wellmann R. M. . 7 Dalby K. N. . 8 Ghose R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 951 "13C chemical shifts" 737 "15N chemical shifts" 183 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-01 original BMRB . stop_ _Original_release_date 2016-09-01 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Basis for the Recognition of Eukaryotic Elongation Factor 2 Kinase by Calmodulin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27499441 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee K. . . 2 Alphonse S. . . 3 Piserchio A. . . 4 Tavares C. D.J. . 5 Giles D. H. . 6 Wellmann R. M. . 7 Dalby K. N. . 8 Ghose R. . . stop_ _Journal_abbreviation Structure _Journal_volume 24 _Journal_issue 9 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1441 _Page_last 1451 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Calmodulin, Eukaryotic elongation factor 2 kinase (E.C.2.7.11.20)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 'CALCIUM ION' $entity_CA 'CALCIUM ION' $entity_CA stop_ _System_molecular_weight . _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 Calmodulin _Molecular_mass 16721.350 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 148 _Mol_residue_sequence ; ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGYI SAAELRHVMTNLGEKLTDEE VDEMIREADIDGDGQVNYEE FVQMMTAK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 ASP 3 3 GLN 4 4 LEU 5 5 THR 6 6 GLU 7 7 GLU 8 8 GLN 9 9 ILE 10 10 ALA 11 11 GLU 12 12 PHE 13 13 LYS 14 14 GLU 15 15 ALA 16 16 PHE 17 17 SER 18 18 LEU 19 19 PHE 20 20 ASP 21 21 LYS 22 22 ASP 23 23 GLY 24 24 ASP 25 25 GLY 26 26 THR 27 27 ILE 28 28 THR 29 29 THR 30 30 LYS 31 31 GLU 32 32 LEU 33 33 GLY 34 34 THR 35 35 VAL 36 36 MET 37 37 ARG 38 38 SER 39 39 LEU 40 40 GLY 41 41 GLN 42 42 ASN 43 43 PRO 44 44 THR 45 45 GLU 46 46 ALA 47 47 GLU 48 48 LEU 49 49 GLN 50 50 ASP 51 51 MET 52 52 ILE 53 53 ASN 54 54 GLU 55 55 VAL 56 56 ASP 57 57 ALA 58 58 ASP 59 59 GLY 60 60 ASN 61 61 GLY 62 62 THR 63 63 ILE 64 64 ASP 65 65 PHE 66 66 PRO 67 67 GLU 68 68 PHE 69 69 LEU 70 70 THR 71 71 MET 72 72 MET 73 73 ALA 74 74 ARG 75 75 LYS 76 76 MET 77 77 LYS 78 78 ASP 79 79 THR 80 80 ASP 81 81 SER 82 82 GLU 83 83 GLU 84 84 GLU 85 85 ILE 86 86 ARG 87 87 GLU 88 88 ALA 89 89 PHE 90 90 ARG 91 91 VAL 92 92 PHE 93 93 ASP 94 94 LYS 95 95 ASP 96 96 GLY 97 97 ASN 98 98 GLY 99 99 TYR 100 100 ILE 101 101 SER 102 102 ALA 103 103 ALA 104 104 GLU 105 105 LEU 106 106 ARG 107 107 HIS 108 108 VAL 109 109 MET 110 110 THR 111 111 ASN 112 112 LEU 113 113 GLY 114 114 GLU 115 115 LYS 116 116 LEU 117 117 THR 118 118 ASP 119 119 GLU 120 120 GLU 121 121 VAL 122 122 ASP 123 123 GLU 124 124 MET 125 125 ILE 126 126 ARG 127 127 GLU 128 128 ALA 129 129 ASP 130 130 ILE 131 131 ASP 132 132 GLY 133 133 ASP 134 134 GLY 135 135 GLN 136 136 VAL 137 137 ASN 138 138 TYR 139 139 GLU 140 140 GLU 141 141 PHE 142 142 VAL 143 143 GLN 144 144 MET 145 145 MET 146 146 THR 147 147 ALA 148 148 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Eukaryotic elongation factor 2 kinase' _Molecular_mass 3167.618 _Mol_thiol_state 'not present' _Details . _Residue_count 27 _Mol_residue_sequence ; SPANSFHFKEAWKHAIQKAK HMPDPWA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 74 SER 2 75 PRO 3 76 ALA 4 77 ASN 5 78 SER 6 79 PHE 7 80 HIS 8 81 PHE 9 82 LYS 10 83 GLU 11 84 ALA 12 85 TRP 13 86 LYS 14 87 HIS 15 88 ALA 16 89 ILE 17 90 GLN 18 91 LYS 19 92 ALA 20 93 LYS 21 94 HIS 22 95 MET 23 96 PRO 24 97 ASP 25 98 PRO 26 99 TRP 27 100 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'CALM1, CALM, CAM, CAM1, CALM2, CAM2, CAMB, CALM3, CALML2, CAM3, CAMC, CAMIII' $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens EEF2K stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21DE3 plasmid pET28b $entity_2 'recombinant technology' . Escherichia coli BL21DE3 plasmid pET28b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '320 uM [U-99% 13C; U-99% 15N] Calmodulin, 320 uM eEF2K_74-100, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 320 uM '[U-99% 13C; U-99% 15N]' $entity_2 320 uM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' BisTris 20 mM 'natural abundance' 'Potassium Chloride' 150 mM 'natural abundance' 'Calcium Chloride' 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '595 uM [U-99% 13C; U-99% 15N] eEF2K_74-100, 595 uM Calmodulin, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 595 uM 'natural abundance' $entity_2 595 uM '[U-99% 13C; U-99% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' BisTris 20 mM 'natural abundance' 'Potassium Chloride' 150 mM 'natural abundance' 'Calcium Chloride' 10 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '320 uM [U-99% 13C; U-99% 15N] Calmodulin, 320 uM eEF2K_74-100, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 320 uM '[U-99% 13C; U-99% 15N]' $entity_2 320 uM 'natural abundance' D2O 100 % 'natural abundance' BisTris 20 mM 'natural abundance' 'Potassium Chloride' 150 mM 'natural abundance' 'Calcium Chloride' 10 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '320 uM [U-99% 13C; U-99% 15N] eEF2K_74-100, 320 uM Calmodulin, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 320 uM 'natural abundance' $entity_2 320 uM '[U-99% 13C; U-99% 15N]' D2O 100 % 'natural abundance' BisTris 20 mM 'natural abundance' 'Potassium Chloride' 150 mM 'natural abundance' 'Calcium Chloride' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version 2.3.1 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_5 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_6 _Saveframe_category software _Name Xplor_NIH _Version 2.4 loop_ _Vendor _Address _Electronic_address 'NIH; C.D. Schwieters, J.J. Kuszewski, N. Tjandra and G.M. Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 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_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aliphatic_13C-filtered_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic 13C-filtered' _Sample_label $sample_3 save_ save_3D_HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCA_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY_aliphatic_13C_filtered_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic 13C filtered' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.2 pH pressure 1 . atm temperature 308.15 0.1 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.2 pH pressure 1 . atm temperature 308.15 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . pD pressure 1 . atm temperature 308.15 . K stop_ save_ save_sample_conditions_4 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . pD pressure 1 . atm temperature 308.15 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 water C 13 protons ppm 4.67 internal indirect . . . 0.25144953 water H 1 protons ppm 4.67 internal direct . . . 1.0 water N 15 protons ppm 4.67 internal indirect . . . 0.10132912 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 $software_3 $software_5 stop_ loop_ _Experiment_label '3D HNCO' '3D HN(CA)CO' '3D CBCA(CO)NH' '3D HNCACB' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 ASP HA H 4.618 0.02 1 2 2 2 ASP HB2 H 2.535 0.02 2 3 2 2 ASP HB3 H 2.669 0.02 2 4 2 2 ASP C C 175.603 0.30 1 5 2 2 ASP CA C 54.863 0.30 1 6 2 2 ASP CB C 41.501 0.30 1 7 3 3 GLN H H 8.296 0.02 1 8 3 3 GLN HA H 4.356 0.02 1 9 3 3 GLN HB2 H 2.073 0.02 2 10 3 3 GLN HB3 H 1.953 0.02 2 11 3 3 GLN HG2 H 2.328 0.02 2 12 3 3 GLN HE21 H 7.385 0.02 1 13 3 3 GLN HE22 H 6.710 0.02 1 14 3 3 GLN C C 175.580 0.30 1 15 3 3 GLN CA C 55.670 0.30 1 16 3 3 GLN CB C 29.917 0.30 1 17 3 3 GLN CG C 33.757 0.30 1 18 3 3 GLN CD C 180.649 0.30 1 19 3 3 GLN N N 119.389 0.30 1 20 3 3 GLN NE2 N 111.171 0.30 1 21 4 4 LEU H H 8.213 0.02 1 22 4 4 LEU HA H 4.645 0.02 1 23 4 4 LEU HB2 H 1.489 0.02 2 24 4 4 LEU HB3 H 1.711 0.02 2 25 4 4 LEU HG H 1.711 0.02 1 26 4 4 LEU HD1 H 0.905 0.02 2 27 4 4 LEU HD2 H 0.924 0.02 2 28 4 4 LEU C C 177.601 0.30 1 29 4 4 LEU CA C 54.620 0.30 1 30 4 4 LEU CB C 43.641 0.30 1 31 4 4 LEU CG C 27.290 0.30 1 32 4 4 LEU CD1 C 23.853 0.30 2 33 4 4 LEU CD2 C 26.904 0.30 2 34 4 4 LEU N N 123.048 0.30 1 35 5 5 THR H H 8.643 0.02 1 36 5 5 THR HA H 4.447 0.02 1 37 5 5 THR HB H 4.643 0.02 1 38 5 5 THR HG2 H 1.312 0.02 1 39 5 5 THR C C 175.487 0.30 1 40 5 5 THR CA C 60.463 0.30 1 41 5 5 THR CB C 71.228 0.30 1 42 5 5 THR CG2 C 21.869 0.30 1 43 5 5 THR N N 112.976 0.30 1 44 6 6 GLU H H 8.975 0.02 1 45 6 6 GLU HA H 3.960 0.02 1 46 6 6 GLU HB2 H 2.033 0.02 2 47 6 6 GLU HB3 H 2.034 0.02 2 48 6 6 GLU HG2 H 2.385 0.02 2 49 6 6 GLU HG3 H 2.324 0.02 2 50 6 6 GLU C C 179.443 0.30 1 51 6 6 GLU CA C 60.178 0.30 1 52 6 6 GLU CB C 29.239 0.30 1 53 6 6 GLU CG C 36.561 0.30 1 54 6 6 GLU N N 120.504 0.30 1 55 7 7 GLU H H 8.662 0.02 1 56 7 7 GLU HA H 4.049 0.02 1 57 7 7 GLU HB2 H 2.026 0.02 2 58 7 7 GLU HB3 H 1.934 0.02 2 59 7 7 GLU HG2 H 2.348 0.02 2 60 7 7 GLU HG3 H 2.273 0.02 2 61 7 7 GLU C C 179.117 0.30 1 62 7 7 GLU CA C 60.186 0.30 1 63 7 7 GLU CB C 29.023 0.30 1 64 7 7 GLU CG C 36.842 0.30 1 65 7 7 GLU N N 119.417 0.30 1 66 8 8 GLN H H 7.675 0.02 1 67 8 8 GLN HA H 4.046 0.02 1 68 8 8 GLN HB2 H 2.032 0.02 2 69 8 8 GLN HB3 H 1.925 0.02 2 70 8 8 GLN HG2 H 2.316 0.02 2 71 8 8 GLN HG3 H 2.314 0.02 2 72 8 8 GLN HE21 H 6.708 0.02 1 73 8 8 GLN HE22 H 7.282 0.02 1 74 8 8 GLN C C 178.154 0.30 1 75 8 8 GLN CA C 58.753 0.30 1 76 8 8 GLN CB C 29.240 0.30 1 77 8 8 GLN CG C 36.473 0.30 1 78 8 8 GLN N N 120.273 0.30 1 79 8 8 GLN NE2 N 111.164 0.30 1 80 9 9 ILE H H 8.311 0.02 1 81 9 9 ILE HA H 3.656 0.02 1 82 9 9 ILE HB H 1.932 0.02 1 83 9 9 ILE HG12 H 1.787 0.02 2 84 9 9 ILE HG13 H 1.077 0.02 2 85 9 9 ILE HG2 H 1.100 0.02 1 86 9 9 ILE HD1 H 0.851 0.02 1 87 9 9 ILE C C 177.797 0.30 1 88 9 9 ILE CA C 66.259 0.30 1 89 9 9 ILE CB C 37.895 0.30 1 90 9 9 ILE CG1 C 30.328 0.30 1 91 9 9 ILE CG2 C 17.545 0.30 1 92 9 9 ILE CD1 C 12.945 0.30 1 93 9 9 ILE N N 119.389 0.30 1 94 10 10 ALA H H 7.975 0.02 1 95 10 10 ALA HA H 4.099 0.02 1 96 10 10 ALA HB H 1.514 0.02 1 97 10 10 ALA C C 180.985 0.30 1 98 10 10 ALA CA C 55.543 0.30 1 99 10 10 ALA CB C 17.945 0.30 1 100 10 10 ALA N N 121.215 0.30 1 101 11 11 GLU H H 7.746 0.02 1 102 11 11 GLU HA H 4.124 0.02 1 103 11 11 GLU HB2 H 1.918 0.02 2 104 11 11 GLU HB3 H 2.030 0.02 2 105 11 11 GLU HG2 H 2.361 0.02 2 106 11 11 GLU HG3 H 2.384 0.02 2 107 11 11 GLU C C 180.403 0.30 1 108 11 11 GLU CA C 59.624 0.30 1 109 11 11 GLU CB C 29.274 0.30 1 110 11 11 GLU CG C 36.561 0.30 1 111 11 11 GLU N N 119.632 0.30 1 112 12 12 PHE H H 8.535 0.02 1 113 12 12 PHE HA H 4.996 0.02 1 114 12 12 PHE HB2 H 3.475 0.02 2 115 12 12 PHE HB3 H 3.432 0.02 2 116 12 12 PHE HD1 H 7.142 0.02 3 117 12 12 PHE HD2 H 7.144 0.02 3 118 12 12 PHE C C 178.725 0.30 1 119 12 12 PHE CA C 59.036 0.30 1 120 12 12 PHE CB C 37.709 0.30 1 121 12 12 PHE CD1 C 132.197 0.30 1 122 12 12 PHE CD2 C 131.004 0.30 1 123 12 12 PHE N N 120.147 0.30 1 124 13 13 LYS H H 9.162 0.02 1 125 13 13 LYS HA H 4.003 0.02 1 126 13 13 LYS HB2 H 1.900 0.02 2 127 13 13 LYS HB3 H 1.900 0.02 2 128 13 13 LYS HG2 H 1.191 0.02 2 129 13 13 LYS HG3 H 1.019 0.02 2 130 13 13 LYS HD2 H 1.344 0.02 2 131 13 13 LYS HD3 H 1.215 0.02 2 132 13 13 LYS HE2 H 2.568 0.02 2 133 13 13 LYS HE3 H 2.568 0.02 2 134 13 13 LYS C C 179.327 0.30 1 135 13 13 LYS CA C 60.082 0.30 1 136 13 13 LYS CB C 32.064 0.30 1 137 13 13 LYS CG C 25.594 0.30 1 138 13 13 LYS CD C 28.859 0.30 1 139 13 13 LYS CE C 41.877 0.30 1 140 13 13 LYS N N 123.534 0.30 1 141 14 14 GLU H H 7.800 0.02 1 142 14 14 GLU HA H 4.126 0.02 1 143 14 14 GLU HB2 H 2.242 0.02 2 144 14 14 GLU HB3 H 2.183 0.02 2 145 14 14 GLU HG2 H 2.412 0.02 2 146 14 14 GLU C C 179.526 0.30 1 147 14 14 GLU CA C 59.623 0.30 1 148 14 14 GLU CB C 28.967 0.30 1 149 14 14 GLU CG C 36.256 0.30 1 150 14 14 GLU N N 120.482 0.30 1 151 15 15 ALA H H 7.963 0.02 1 152 15 15 ALA HA H 4.284 0.02 1 153 15 15 ALA HB H 1.961 0.02 1 154 15 15 ALA C C 178.948 0.30 1 155 15 15 ALA CA C 55.409 0.30 1 156 15 15 ALA CB C 18.124 0.30 1 157 15 15 ALA N N 122.566 0.30 1 158 16 16 PHE H H 8.739 0.02 1 159 16 16 PHE HA H 3.290 0.02 1 160 16 16 PHE HB2 H 2.908 0.02 2 161 16 16 PHE HB3 H 3.178 0.02 2 162 16 16 PHE HD1 H 6.616 0.02 3 163 16 16 PHE HD2 H 6.616 0.02 3 164 16 16 PHE C C 177.500 0.30 1 165 16 16 PHE CA C 62.148 0.30 1 166 16 16 PHE CB C 39.669 0.30 1 167 16 16 PHE CD1 C 132.502 0.30 1 168 16 16 PHE CD2 C 132.502 0.30 1 169 16 16 PHE N N 119.111 0.30 1 170 17 17 SER H H 7.997 0.02 1 171 17 17 SER HA H 4.104 0.02 1 172 17 17 SER HB2 H 4.026 0.02 2 173 17 17 SER HB3 H 4.026 0.02 2 174 17 17 SER C C 174.777 0.30 1 175 17 17 SER CA C 61.568 0.30 1 176 17 17 SER CB C 63.363 0.30 1 177 17 17 SER N N 112.940 0.30 1 178 18 18 LEU H H 7.376 0.02 1 179 18 18 LEU HA H 3.956 0.02 1 180 18 18 LEU HB2 H 1.639 0.02 2 181 18 18 LEU HB3 H 1.544 0.02 2 182 18 18 LEU HG H 1.433 0.02 1 183 18 18 LEU HD1 H 0.810 0.02 2 184 18 18 LEU HD2 H 0.685 0.02 2 185 18 18 LEU C C 177.621 0.30 1 186 18 18 LEU CA C 57.157 0.30 1 187 18 18 LEU CB C 41.570 0.30 1 188 18 18 LEU CG C 26.717 0.30 1 189 18 18 LEU CD1 C 24.748 0.30 2 190 18 18 LEU CD2 C 23.989 0.30 2 191 18 18 LEU N N 120.885 0.30 1 192 19 19 PHE H H 7.102 0.02 1 193 19 19 PHE HA H 4.218 0.02 1 194 19 19 PHE HB2 H 2.678 0.02 2 195 19 19 PHE HB3 H 2.678 0.02 2 196 19 19 PHE HD1 H 7.348 0.02 3 197 19 19 PHE HD2 H 7.309 0.02 3 198 19 19 PHE C C 176.430 0.30 1 199 19 19 PHE CA C 59.640 0.30 1 200 19 19 PHE CB C 41.330 0.30 1 201 19 19 PHE CD1 C 132.776 0.30 1 202 19 19 PHE CD2 C 130.345 0.30 1 203 19 19 PHE N N 114.077 0.30 1 204 20 20 ASP H H 7.704 0.02 1 205 20 20 ASP HA H 4.553 0.02 1 206 20 20 ASP HB2 H 2.347 0.02 2 207 20 20 ASP HB3 H 1.513 0.02 2 208 20 20 ASP C C 177.187 0.30 1 209 20 20 ASP CA C 52.465 0.30 1 210 20 20 ASP CB C 39.046 0.30 1 211 20 20 ASP N N 117.107 0.30 1 212 21 21 LYS H H 7.655 0.02 1 213 21 21 LYS HA H 3.949 0.02 1 214 21 21 LYS HB2 H 1.857 0.02 2 215 21 21 LYS HB3 H 1.857 0.02 2 216 21 21 LYS HG2 H 1.536 0.02 2 217 21 21 LYS HG3 H 1.462 0.02 2 218 21 21 LYS HD2 H 1.669 0.02 2 219 21 21 LYS HD3 H 1.669 0.02 2 220 21 21 LYS HE2 H 2.980 0.02 2 221 21 21 LYS C C 178.197 0.30 1 222 21 21 LYS CA C 58.509 0.30 1 223 21 21 LYS CB C 32.670 0.30 1 224 21 21 LYS CG C 24.477 0.30 1 225 21 21 LYS CD C 28.392 0.30 1 226 21 21 LYS CE C 42.165 0.30 1 227 21 21 LYS N N 124.362 0.30 1 228 22 22 ASP H H 8.099 0.02 1 229 22 22 ASP HA H 4.567 0.02 1 230 22 22 ASP HB2 H 3.055 0.02 2 231 22 22 ASP HB3 H 2.633 0.02 2 232 22 22 ASP C C 177.726 0.30 1 233 22 22 ASP CA C 52.998 0.30 1 234 22 22 ASP CB C 39.788 0.30 1 235 22 22 ASP N N 114.063 0.30 1 236 23 23 GLY H H 7.662 0.02 1 237 23 23 GLY HA2 H 3.818 0.02 2 238 23 23 GLY HA3 H 3.978 0.02 2 239 23 23 GLY C C 175.161 0.30 1 240 23 23 GLY CA C 47.386 0.30 1 241 23 23 GLY N N 109.235 0.30 1 242 24 24 ASP H H 8.397 0.02 1 243 24 24 ASP HA H 4.486 0.02 1 244 24 24 ASP HB2 H 3.038 0.02 2 245 24 24 ASP HB3 H 2.446 0.02 2 246 24 24 ASP C C 177.440 0.30 1 247 24 24 ASP CA C 53.926 0.30 1 248 24 24 ASP CB C 40.500 0.30 1 249 24 24 ASP N N 120.899 0.30 1 250 25 25 GLY H H 10.577 0.02 1 251 25 25 GLY HA2 H 4.359 0.02 2 252 25 25 GLY HA3 H 3.694 0.02 2 253 25 25 GLY C C 173.796 0.30 1 254 25 25 GLY CA C 45.483 0.30 1 255 25 25 GLY N N 113.122 0.30 1 256 26 26 THR H H 8.165 0.02 1 257 26 26 THR HA H 5.364 0.02 1 258 26 26 THR HB H 3.840 0.02 1 259 26 26 THR HG2 H 1.039 0.02 1 260 26 26 THR C C 173.113 0.30 1 261 26 26 THR CA C 59.799 0.30 1 262 26 26 THR CB C 72.634 0.30 1 263 26 26 THR CG2 C 21.916 0.30 1 264 26 26 THR N N 112.608 0.30 1 265 27 27 ILE H H 9.832 0.02 1 266 27 27 ILE HA H 4.863 0.02 1 267 27 27 ILE HB H 1.781 0.02 1 268 27 27 ILE HG12 H 1.208 0.02 2 269 27 27 ILE HG13 H 0.265 0.02 2 270 27 27 ILE HG2 H 0.876 0.02 1 271 27 27 ILE HD1 H 0.355 0.02 1 272 27 27 ILE C C 176.103 0.30 1 273 27 27 ILE CA C 60.751 0.30 1 274 27 27 ILE CB C 39.929 0.30 1 275 27 27 ILE CG1 C 26.962 0.30 1 276 27 27 ILE CG2 C 17.684 0.30 1 277 27 27 ILE CD1 C 15.427 0.30 1 278 27 27 ILE N N 126.994 0.30 1 279 28 28 THR H H 8.386 0.02 1 280 28 28 THR HA H 4.843 0.02 1 281 28 28 THR HB H 4.819 0.02 1 282 28 28 THR HG2 H 1.285 0.02 1 283 28 28 THR C C 176.509 0.30 1 284 28 28 THR CA C 59.512 0.30 1 285 28 28 THR CB C 72.637 0.30 1 286 28 28 THR CG2 C 21.828 0.30 1 287 28 28 THR N N 116.479 0.30 1 288 29 29 THR H H 9.080 0.02 1 289 29 29 THR HA H 3.734 0.02 1 290 29 29 THR HB H 4.174 0.02 1 291 29 29 THR HG2 H 1.242 0.02 1 292 29 29 THR C C 177.145 0.30 1 293 29 29 THR CA C 66.498 0.30 1 294 29 29 THR CB C 68.116 0.30 1 295 29 29 THR CG2 C 23.397 0.30 1 296 29 29 THR N N 112.964 0.30 1 297 30 30 LYS H H 7.634 0.02 1 298 30 30 LYS HA H 4.111 0.02 1 299 30 30 LYS HB2 H 1.852 0.02 2 300 30 30 LYS HB3 H 1.780 0.02 2 301 30 30 LYS HG2 H 1.468 0.02 2 302 30 30 LYS HG3 H 1.396 0.02 2 303 30 30 LYS HD2 H 1.652 0.02 2 304 30 30 LYS HD3 H 1.652 0.02 2 305 30 30 LYS HE2 H 2.969 0.02 2 306 30 30 LYS C C 179.894 0.30 1 307 30 30 LYS CA C 59.158 0.30 1 308 30 30 LYS CB C 32.576 0.30 1 309 30 30 LYS CG C 24.756 0.30 1 310 30 30 LYS CD C 29.188 0.30 1 311 30 30 LYS CE C 42.147 0.30 1 312 30 30 LYS N N 120.754 0.30 1 313 31 31 GLU H H 7.655 0.02 1 314 31 31 GLU HA H 4.009 0.02 1 315 31 31 GLU HB2 H 2.342 0.02 2 316 31 31 GLU HB3 H 2.672 0.02 2 317 31 31 GLU HG2 H 2.487 0.02 2 318 31 31 GLU HG3 H 2.319 0.02 2 319 31 31 GLU C C 179.007 0.30 1 320 31 31 GLU CA C 59.622 0.30 1 321 31 31 GLU CB C 29.811 0.30 1 322 31 31 GLU CG C 38.248 0.30 1 323 31 31 GLU N N 121.599 0.30 1 324 32 32 LEU H H 8.582 0.02 1 325 32 32 LEU HA H 4.073 0.02 1 326 32 32 LEU HB2 H 1.763 0.02 2 327 32 32 LEU HB3 H 1.337 0.02 2 328 32 32 LEU HG H 0.825 0.02 1 329 32 32 LEU HD1 H 0.490 0.02 2 330 32 32 LEU HD2 H 0.476 0.02 2 331 32 32 LEU C C 178.955 0.30 1 332 32 32 LEU CA C 58.231 0.30 1 333 32 32 LEU CB C 42.462 0.30 1 334 32 32 LEU CG C 25.897 0.30 1 335 32 32 LEU CD1 C 25.920 0.30 2 336 32 32 LEU CD2 C 23.605 0.30 2 337 32 32 LEU N N 120.382 0.30 1 338 33 33 GLY H H 8.610 0.02 1 339 33 33 GLY HA2 H 3.528 0.02 2 340 33 33 GLY HA3 H 3.944 0.02 2 341 33 33 GLY C C 175.169 0.30 1 342 33 33 GLY CA C 48.448 0.30 1 343 33 33 GLY N N 105.481 0.30 1 344 34 34 THR H H 7.929 0.02 1 345 34 34 THR HA H 3.917 0.02 1 346 34 34 THR HB H 4.328 0.02 1 347 34 34 THR HG2 H 1.266 0.02 1 348 34 34 THR C C 177.154 0.30 1 349 34 34 THR CA C 67.030 0.30 1 350 34 34 THR CB C 68.809 0.30 1 351 34 34 THR CG2 C 21.594 0.30 1 352 34 34 THR N N 118.098 0.30 1 353 35 35 VAL H H 7.718 0.02 1 354 35 35 VAL HA H 3.568 0.02 1 355 35 35 VAL HB H 2.023 0.02 1 356 35 35 VAL HG1 H 0.812 0.02 2 357 35 35 VAL HG2 H 0.498 0.02 2 358 35 35 VAL C C 179.266 0.30 1 359 35 35 VAL CA C 66.467 0.30 1 360 35 35 VAL CB C 31.546 0.30 1 361 35 35 VAL CG1 C 22.780 0.30 2 362 35 35 VAL CG2 C 20.768 0.30 2 363 35 35 VAL N N 122.308 0.30 1 364 36 36 MET H H 8.524 0.02 1 365 36 36 MET HA H 4.105 0.02 1 366 36 36 MET HB2 H 1.796 0.02 2 367 36 36 MET HB3 H 2.015 0.02 2 368 36 36 MET HG2 H 2.569 0.02 2 369 36 36 MET HG3 H 2.567 0.02 2 370 36 36 MET HE H 1.933 0.02 1 371 36 36 MET C C 179.148 0.30 1 372 36 36 MET CA C 59.067 0.30 1 373 36 36 MET CB C 31.503 0.30 1 374 36 36 MET CG C 32.944 0.30 1 375 36 36 MET CE C 17.679 0.30 1 376 36 36 MET N N 118.490 0.30 1 377 37 37 ARG H H 8.479 0.02 1 378 37 37 ARG HA H 4.779 0.02 1 379 37 37 ARG HB2 H 1.881 0.02 1 380 37 37 ARG HB3 H 1.882 0.02 1 381 37 37 ARG HG2 H 1.886 0.02 1 382 37 37 ARG HG3 H 1.816 0.02 1 383 37 37 ARG HD2 H 3.283 0.02 1 384 37 37 ARG HD3 H 3.127 0.02 1 385 37 37 ARG C C 181.255 0.30 1 386 37 37 ARG CA C 59.441 0.30 1 387 37 37 ARG CB C 30.086 0.30 1 388 37 37 ARG CG C 29.252 0.30 1 389 37 37 ARG CD C 43.592 0.30 1 390 37 37 ARG N N 118.866 0.30 1 391 38 38 SER H H 7.912 0.02 1 392 38 38 SER HA H 4.391 0.02 1 393 38 38 SER HB2 H 4.103 0.02 2 394 38 38 SER HB3 H 4.053 0.02 2 395 38 38 SER C C 174.990 0.30 1 396 38 38 SER CA C 61.663 0.30 1 397 38 38 SER CB C 63.096 0.30 1 398 38 38 SER N N 118.843 0.30 1 399 39 39 LEU H H 7.391 0.02 1 400 39 39 LEU HA H 4.475 0.02 1 401 39 39 LEU HB2 H 1.882 0.02 2 402 39 39 LEU HB3 H 1.793 0.02 2 403 39 39 LEU HG H 1.802 0.02 1 404 39 39 LEU HD1 H 0.832 0.02 2 405 39 39 LEU HD2 H 0.808 0.02 2 406 39 39 LEU C C 177.469 0.30 1 407 39 39 LEU CA C 54.648 0.30 1 408 39 39 LEU CB C 42.006 0.30 1 409 39 39 LEU CG C 26.307 0.30 1 410 39 39 LEU CD1 C 25.866 0.30 2 411 39 39 LEU CD2 C 22.217 0.30 2 412 39 39 LEU N N 120.885 0.30 1 413 40 40 GLY H H 7.819 0.02 1 414 40 40 GLY HA2 H 3.776 0.02 2 415 40 40 GLY HA3 H 4.261 0.02 2 416 40 40 GLY C C 174.398 0.30 1 417 40 40 GLY CA C 45.609 0.30 1 418 40 40 GLY N N 106.779 0.30 1 419 41 41 GLN H H 7.784 0.02 1 420 41 41 GLN HA H 4.480 0.02 1 421 41 41 GLN HB2 H 2.121 0.02 2 422 41 41 GLN HB3 H 1.628 0.02 2 423 41 41 GLN HG2 H 2.221 0.02 2 424 41 41 GLN HG3 H 2.221 0.02 2 425 41 41 GLN HE21 H 7.482 0.02 1 426 41 41 GLN HE22 H 6.783 0.02 1 427 41 41 GLN C C 174.168 0.30 1 428 41 41 GLN CA C 54.504 0.30 1 429 41 41 GLN CB C 30.568 0.30 1 430 41 41 GLN CG C 34.030 0.30 1 431 41 41 GLN N N 118.453 0.30 1 432 41 41 GLN NE2 N 112.295 0.30 1 433 42 42 ASN H H 8.673 0.02 1 434 42 42 ASN HA H 5.164 0.02 1 435 42 42 ASN HB2 H 2.772 0.02 1 436 42 42 ASN HB3 H 2.499 0.02 1 437 42 42 ASN HD21 H 7.460 0.02 1 438 42 42 ASN HD22 H 6.667 0.02 1 439 42 42 ASN C C 174.774 0.30 1 440 42 42 ASN CA C 51.286 0.30 1 441 42 42 ASN CB C 39.330 0.30 1 442 42 42 ASN CG C 178.116 0.30 1 443 42 42 ASN N N 116.404 0.30 1 444 42 42 ASN ND2 N 112.027 0.30 1 445 43 43 PRO HA H 4.739 0.02 1 446 43 43 PRO HB2 H 2.178 0.02 2 447 43 43 PRO HB3 H 1.889 0.02 2 448 43 43 PRO HG2 H 1.884 0.02 2 449 43 43 PRO HG3 H 1.884 0.02 2 450 43 43 PRO HD2 H 3.280 0.02 2 451 43 43 PRO HD3 H 3.561 0.02 2 452 43 43 PRO C C 177.651 0.30 1 453 43 43 PRO CA C 62.469 0.30 1 454 43 43 PRO CB C 32.025 0.30 1 455 43 43 PRO CG C 27.567 0.30 1 456 43 43 PRO CD C 49.893 0.30 1 457 44 44 THR H H 8.728 0.02 1 458 44 44 THR HA H 4.426 0.02 1 459 44 44 THR HB H 4.706 0.02 1 460 44 44 THR HG2 H 1.339 0.02 1 461 44 44 THR C C 175.209 0.30 1 462 44 44 THR CA C 60.537 0.30 1 463 44 44 THR CB C 71.304 0.30 1 464 44 44 THR CG2 C 21.939 0.30 1 465 44 44 THR N N 112.921 0.30 1 466 45 45 GLU H H 8.753 0.02 1 467 45 45 GLU HA H 3.956 0.02 1 468 45 45 GLU HB2 H 2.030 0.02 2 469 45 45 GLU HG2 H 2.314 0.02 2 470 45 45 GLU HG3 H 2.311 0.02 2 471 45 45 GLU C C 178.937 0.30 1 472 45 45 GLU CA C 60.056 0.30 1 473 45 45 GLU CB C 28.967 0.30 1 474 45 45 GLU CG C 36.281 0.30 1 475 45 45 GLU N N 120.668 0.30 1 476 46 46 ALA H H 8.184 0.02 1 477 46 46 ALA HA H 4.078 0.02 1 478 46 46 ALA HB H 1.382 0.02 1 479 46 46 ALA C C 180.210 0.30 1 480 46 46 ALA CA C 55.123 0.30 1 481 46 46 ALA CB C 18.253 0.30 1 482 46 46 ALA N N 120.705 0.30 1 483 47 47 GLU H H 7.636 0.02 1 484 47 47 GLU HA H 4.002 0.02 1 485 47 47 GLU HB2 H 2.296 0.02 2 486 47 47 GLU HB3 H 1.868 0.02 2 487 47 47 GLU HG2 H 2.298 0.02 2 488 47 47 GLU HG3 H 2.298 0.02 2 489 47 47 GLU C C 180.003 0.30 1 490 47 47 GLU CA C 59.061 0.30 1 491 47 47 GLU CB C 29.886 0.30 1 492 47 47 GLU CG C 37.681 0.30 1 493 47 47 GLU N N 118.729 0.30 1 494 48 48 LEU H H 8.132 0.02 1 495 48 48 LEU HA H 4.013 0.02 1 496 48 48 LEU HB2 H 2.020 0.02 2 497 48 48 LEU HB3 H 1.205 0.02 2 498 48 48 LEU HG H 1.713 0.02 1 499 48 48 LEU HD1 H 0.810 0.02 2 500 48 48 LEU HD2 H 0.732 0.02 2 501 48 48 LEU C C 178.552 0.30 1 502 48 48 LEU CA C 57.925 0.30 1 503 48 48 LEU CB C 42.430 0.30 1 504 48 48 LEU CG C 27.117 0.30 1 505 48 48 LEU CD1 C 26.155 0.30 2 506 48 48 LEU CD2 C 23.403 0.30 2 507 48 48 LEU N N 120.090 0.30 1 508 49 49 GLN H H 8.145 0.02 1 509 49 49 GLN HA H 3.801 0.02 1 510 49 49 GLN HB2 H 2.184 0.02 2 511 49 49 GLN HB3 H 2.136 0.02 2 512 49 49 GLN HG2 H 2.414 0.02 2 513 49 49 GLN HG3 H 2.444 0.02 2 514 49 49 GLN HE21 H 7.447 0.02 1 515 49 49 GLN HE22 H 6.860 0.02 1 516 49 49 GLN C C 178.489 0.30 1 517 49 49 GLN CA C 58.710 0.30 1 518 49 49 GLN CB C 28.207 0.30 1 519 49 49 GLN CG C 34.268 0.30 1 520 49 49 GLN CD C 180.171 0.30 1 521 49 49 GLN N N 118.190 0.30 1 522 49 49 GLN NE2 N 112.765 0.30 1 523 50 50 ASP H H 8.023 0.02 1 524 50 50 ASP HA H 4.409 0.02 1 525 50 50 ASP HB2 H 2.666 0.02 2 526 50 50 ASP HB3 H 2.785 0.02 2 527 50 50 ASP C C 178.739 0.30 1 528 50 50 ASP CA C 57.629 0.30 1 529 50 50 ASP CB C 40.422 0.30 1 530 50 50 ASP N N 120.066 0.30 1 531 51 51 MET H H 7.861 0.02 1 532 51 51 MET HA H 4.046 0.02 1 533 51 51 MET HB2 H 1.861 0.02 2 534 51 51 MET HB3 H 2.196 0.02 2 535 51 51 MET HG2 H 2.738 0.02 2 536 51 51 MET HG3 H 2.738 0.02 2 537 51 51 MET HE H 1.881 0.02 1 538 51 51 MET C C 179.100 0.30 1 539 51 51 MET CA C 59.623 0.30 1 540 51 51 MET CB C 33.480 0.30 1 541 51 51 MET CG C 32.342 0.30 1 542 51 51 MET CE C 17.403 0.30 1 543 51 51 MET N N 119.437 0.30 1 544 52 52 ILE H H 7.741 0.02 1 545 52 52 ILE HA H 3.648 0.02 1 546 52 52 ILE HB H 1.989 0.02 1 547 52 52 ILE HG12 H 1.570 0.02 2 548 52 52 ILE HG13 H 1.174 0.02 2 549 52 52 ILE HG2 H 0.717 0.02 1 550 52 52 ILE HD1 H 0.690 0.02 1 551 52 52 ILE C C 177.969 0.30 1 552 52 52 ILE CA C 64.123 0.30 1 553 52 52 ILE CB C 37.003 0.30 1 554 52 52 ILE CG1 C 28.936 0.30 1 555 52 52 ILE CG2 C 16.227 0.30 1 556 52 52 ILE CD1 C 12.122 0.30 1 557 52 52 ILE N N 118.559 0.30 1 558 53 53 ASN H H 8.598 0.02 1 559 53 53 ASN HA H 4.391 0.02 1 560 53 53 ASN HB2 H 2.869 0.02 1 561 53 53 ASN HB3 H 2.997 0.02 1 562 53 53 ASN HD21 H 7.796 0.02 1 563 53 53 ASN HD22 H 6.893 0.02 1 564 53 53 ASN C C 177.333 0.30 1 565 53 53 ASN CA C 56.060 0.30 1 566 53 53 ASN CB C 38.195 0.30 1 567 53 53 ASN CG C 176.350 0.30 1 568 53 53 ASN N N 118.001 0.30 1 569 53 53 ASN ND2 N 111.642 0.30 1 570 54 54 GLU H H 7.579 0.02 1 571 54 54 GLU HA H 4.040 0.02 1 572 54 54 GLU HB2 H 2.164 0.02 2 573 54 54 GLU HB3 H 2.034 0.02 2 574 54 54 GLU HG2 H 2.412 0.02 2 575 54 54 GLU HG3 H 2.294 0.02 2 576 54 54 GLU C C 177.334 0.30 1 577 54 54 GLU CA C 59.905 0.30 1 578 54 54 GLU CB C 30.353 0.30 1 579 54 54 GLU CG C 36.225 0.30 1 580 54 54 GLU N N 116.380 0.30 1 581 55 55 VAL H H 7.183 0.02 1 582 55 55 VAL HA H 4.304 0.02 1 583 55 55 VAL HB H 2.247 0.02 1 584 55 55 VAL HG1 H 0.824 0.02 2 585 55 55 VAL HG2 H 0.901 0.02 2 586 55 55 VAL C C 175.581 0.30 1 587 55 55 VAL CA C 61.030 0.30 1 588 55 55 VAL CB C 33.136 0.30 1 589 55 55 VAL CG1 C 22.223 0.30 2 590 55 55 VAL CG2 C 20.509 0.30 2 591 55 55 VAL N N 110.718 0.30 1 592 56 56 ASP H H 7.682 0.02 1 593 56 56 ASP HA H 4.539 0.02 1 594 56 56 ASP HB2 H 2.735 0.02 2 595 56 56 ASP HB3 H 2.527 0.02 2 596 56 56 ASP C C 176.067 0.30 1 597 56 56 ASP CA C 53.900 0.30 1 598 56 56 ASP CB C 40.431 0.30 1 599 56 56 ASP N N 121.486 0.30 1 600 57 57 ALA H H 8.249 0.02 1 601 57 57 ALA HA H 4.201 0.02 1 602 57 57 ALA HB H 1.519 0.02 1 603 57 57 ALA C C 178.211 0.30 1 604 57 57 ALA CA C 54.342 0.30 1 605 57 57 ALA CB C 19.746 0.30 1 606 57 57 ALA N N 131.564 0.30 1 607 58 58 ASP H H 8.182 0.02 1 608 58 58 ASP HA H 4.611 0.02 1 609 58 58 ASP HB2 H 3.035 0.02 2 610 58 58 ASP HB3 H 2.653 0.02 2 611 58 58 ASP C C 177.916 0.30 1 612 58 58 ASP CA C 52.890 0.30 1 613 58 58 ASP CB C 39.936 0.30 1 614 58 58 ASP N N 113.929 0.30 1 615 59 59 GLY H H 7.554 0.02 1 616 59 59 GLY HA2 H 3.789 0.02 2 617 59 59 GLY HA3 H 3.890 0.02 2 618 59 59 GLY C C 174.952 0.30 1 619 59 59 GLY CA C 47.249 0.30 1 620 59 59 GLY N N 108.403 0.30 1 621 60 60 ASN H H 8.100 0.02 1 622 60 60 ASN HA H 4.618 0.02 1 623 60 60 ASN HB2 H 3.290 0.02 1 624 60 60 ASN HB3 H 2.645 0.02 1 625 60 60 ASN HD21 H 6.961 0.02 1 626 60 60 ASN HD22 H 7.704 0.02 1 627 60 60 ASN C C 176.836 0.30 1 628 60 60 ASN CA C 52.831 0.30 1 629 60 60 ASN CB C 37.713 0.30 1 630 60 60 ASN N N 118.608 0.30 1 631 60 60 ASN ND2 N 115.176 0.30 1 632 61 61 GLY H H 10.540 0.02 1 633 61 61 GLY HA2 H 3.476 0.02 2 634 61 61 GLY HA3 H 4.219 0.02 2 635 61 61 GLY C C 173.257 0.30 1 636 61 61 GLY CA C 45.671 0.30 1 637 61 61 GLY N N 113.377 0.30 1 638 62 62 THR H H 7.660 0.02 1 639 62 62 THR HA H 4.773 0.02 1 640 62 62 THR HB H 4.000 0.02 1 641 62 62 THR HG2 H 1.107 0.02 1 642 62 62 THR C C 173.236 0.30 1 643 62 62 THR CA C 59.623 0.30 1 644 62 62 THR CB C 71.957 0.30 1 645 62 62 THR CG2 C 22.494 0.30 1 646 62 62 THR N N 108.672 0.30 1 647 63 63 ILE H H 8.844 0.02 1 648 63 63 ILE HA H 5.220 0.02 1 649 63 63 ILE HB H 2.163 0.02 1 650 63 63 ILE HG12 H 1.563 0.02 2 651 63 63 ILE HG13 H 1.563 0.02 2 652 63 63 ILE HG2 H 1.245 0.02 1 653 63 63 ILE HD1 H 0.877 0.02 1 654 63 63 ILE C C 175.564 0.30 1 655 63 63 ILE CA C 59.369 0.30 1 656 63 63 ILE CB C 39.122 0.30 1 657 63 63 ILE CG1 C 27.551 0.30 1 658 63 63 ILE CG2 C 18.381 0.30 1 659 63 63 ILE CD1 C 12.936 0.30 1 660 63 63 ILE N N 123.998 0.30 1 661 64 64 ASP H H 8.856 0.02 1 662 64 64 ASP HA H 5.428 0.02 1 663 64 64 ASP HB2 H 2.816 0.02 2 664 64 64 ASP HB3 H 3.103 0.02 2 665 64 64 ASP C C 176.226 0.30 1 666 64 64 ASP CA C 52.220 0.30 1 667 64 64 ASP CB C 42.308 0.30 1 668 64 64 ASP N N 128.271 0.30 1 669 65 65 PHE H H 8.916 0.02 1 670 65 65 PHE HA H 3.979 0.02 1 671 65 65 PHE HB2 H 2.806 0.02 2 672 65 65 PHE HB3 H 2.096 0.02 2 673 65 65 PHE HD1 H 6.735 0.02 3 674 65 65 PHE HD2 H 6.728 0.02 3 675 65 65 PHE HE1 H 7.728 0.02 3 676 65 65 PHE C C 176.488 0.30 1 677 65 65 PHE CA C 63.283 0.30 1 678 65 65 PHE CB C 35.998 0.30 1 679 65 65 PHE CD1 C 132.585 0.30 1 680 65 65 PHE CD2 C 132.585 0.30 1 681 65 65 PHE N N 118.746 0.30 1 682 66 66 PRO HA H 3.849 0.02 1 683 66 66 PRO HB2 H 2.216 0.02 2 684 66 66 PRO HB3 H 1.890 0.02 2 685 66 66 PRO HG2 H 2.173 0.02 2 686 66 66 PRO HG3 H 1.887 0.02 2 687 66 66 PRO HD2 H 3.753 0.02 2 688 66 66 PRO HD3 H 3.862 0.02 2 689 66 66 PRO C C 179.989 0.30 1 690 66 66 PRO CA C 66.847 0.30 1 691 66 66 PRO CB C 30.936 0.30 1 692 66 66 PRO CG C 28.572 0.30 1 693 66 66 PRO CD C 49.169 0.30 1 694 67 67 GLU H H 8.065 0.02 1 695 67 67 GLU HA H 4.047 0.02 1 696 67 67 GLU HB2 H 2.035 0.02 2 697 67 67 GLU HB3 H 1.835 0.02 2 698 67 67 GLU HG2 H 2.958 0.02 2 699 67 67 GLU HG3 H 2.408 0.02 2 700 67 67 GLU C C 179.122 0.30 1 701 67 67 GLU CA C 59.032 0.30 1 702 67 67 GLU CB C 29.861 0.30 1 703 67 67 GLU CG C 37.328 0.30 1 704 67 67 GLU N N 117.746 0.30 1 705 68 68 PHE H H 8.695 0.02 1 706 68 68 PHE HA H 3.848 0.02 1 707 68 68 PHE HB2 H 3.136 0.02 2 708 68 68 PHE HB3 H 3.447 0.02 2 709 68 68 PHE HD1 H 6.888 0.02 3 710 68 68 PHE HD2 H 6.893 0.02 3 711 68 68 PHE C C 176.832 0.30 1 712 68 68 PHE CA C 61.517 0.30 1 713 68 68 PHE CB C 40.416 0.30 1 714 68 68 PHE CD1 C 132.246 0.30 1 715 68 68 PHE CD2 C 132.246 0.30 1 716 68 68 PHE N N 123.656 0.30 1 717 69 69 LEU H H 8.660 0.02 1 718 69 69 LEU HA H 3.332 0.02 1 719 69 69 LEU HB2 H 1.196 0.02 2 720 69 69 LEU HB3 H 1.328 0.02 2 721 69 69 LEU HG H 1.050 0.02 1 722 69 69 LEU HD1 H 0.634 0.02 2 723 69 69 LEU HD2 H 0.646 0.02 2 724 69 69 LEU C C 178.885 0.30 1 725 69 69 LEU CA C 57.992 0.30 1 726 69 69 LEU CB C 41.223 0.30 1 727 69 69 LEU CG C 26.150 0.30 1 728 69 69 LEU CD1 C 25.558 0.30 2 729 69 69 LEU CD2 C 24.471 0.30 2 730 69 69 LEU N N 119.417 0.30 1 731 70 70 THR H H 7.630 0.02 1 732 70 70 THR HA H 3.742 0.02 1 733 70 70 THR HB H 4.207 0.02 1 734 70 70 THR HG2 H 1.173 0.02 1 735 70 70 THR C C 176.168 0.30 1 736 70 70 THR CA C 66.624 0.30 1 737 70 70 THR CB C 68.568 0.30 1 738 70 70 THR CG2 C 21.934 0.30 1 739 70 70 THR N N 115.452 0.30 1 740 71 71 MET H H 7.453 0.02 1 741 71 71 MET HA H 3.794 0.02 1 742 71 71 MET HB2 H 1.852 0.02 2 743 71 71 MET HB3 H 1.967 0.02 2 744 71 71 MET HG2 H 2.257 0.02 2 745 71 71 MET HG3 H 1.994 0.02 2 746 71 71 MET HE H 1.628 0.02 1 747 71 71 MET C C 178.029 0.30 1 748 71 71 MET CA C 58.773 0.30 1 749 71 71 MET CB C 32.623 0.30 1 750 71 71 MET CG C 31.498 0.30 1 751 71 71 MET CE C 17.453 0.30 1 752 71 71 MET N N 121.344 0.30 1 753 72 72 MET H H 7.960 0.02 1 754 72 72 MET HA H 3.877 0.02 1 755 72 72 MET HB2 H 1.080 0.02 2 756 72 72 MET HB3 H 1.080 0.02 2 757 72 72 MET HG2 H 1.293 0.02 2 758 72 72 MET HG3 H 1.289 0.02 2 759 72 72 MET HE H 1.319 0.02 1 760 72 72 MET C C 178.579 0.30 1 761 72 72 MET CA C 55.931 0.30 1 762 72 72 MET CB C 30.373 0.30 1 763 72 72 MET CG C 32.288 0.30 1 764 72 72 MET CE C 17.065 0.30 1 765 72 72 MET N N 117.613 0.30 1 766 73 73 ALA H H 8.239 0.02 1 767 73 73 ALA HA H 4.030 0.02 1 768 73 73 ALA HB H 1.396 0.02 1 769 73 73 ALA C C 179.861 0.30 1 770 73 73 ALA CA C 54.825 0.30 1 771 73 73 ALA CB C 18.016 0.30 1 772 73 73 ALA N N 121.824 0.30 1 773 74 74 ARG H H 7.455 0.02 1 774 74 74 ARG HA H 4.054 0.02 1 775 74 74 ARG HB2 H 1.864 0.02 1 776 74 74 ARG HB3 H 1.821 0.02 1 777 74 74 ARG HG2 H 1.615 0.02 1 778 74 74 ARG HG3 H 1.738 0.02 1 779 74 74 ARG HD2 H 3.100 0.02 1 780 74 74 ARG HD3 H 3.100 0.02 1 781 74 74 ARG C C 177.938 0.30 1 782 74 74 ARG CA C 58.444 0.30 1 783 74 74 ARG CB C 30.137 0.30 1 784 74 74 ARG CG C 27.280 0.30 1 785 74 74 ARG CD C 43.592 0.30 1 786 74 74 ARG N N 116.701 0.30 1 787 75 75 LYS H H 7.609 0.02 1 788 75 75 LYS HA H 4.166 0.02 1 789 75 75 LYS HB2 H 1.856 0.02 2 790 75 75 LYS HB3 H 1.868 0.02 2 791 75 75 LYS HG2 H 1.427 0.02 2 792 75 75 LYS HG3 H 1.411 0.02 2 793 75 75 LYS HD2 H 1.582 0.02 2 794 75 75 LYS HD3 H 1.615 0.02 2 795 75 75 LYS HE2 H 2.877 0.02 2 796 75 75 LYS HE3 H 2.896 0.02 2 797 75 75 LYS C C 177.711 0.30 1 798 75 75 LYS CA C 57.418 0.30 1 799 75 75 LYS CB C 32.612 0.30 1 800 75 75 LYS CG C 24.748 0.30 1 801 75 75 LYS CD C 29.010 0.30 1 802 75 75 LYS CE C 41.969 0.30 1 803 75 75 LYS N N 118.457 0.30 1 804 76 76 MET H H 7.756 0.02 1 805 76 76 MET HA H 4.333 0.02 1 806 76 76 MET HB2 H 2.106 0.02 2 807 76 76 MET HB3 H 2.171 0.02 2 808 76 76 MET HG2 H 2.708 0.02 2 809 76 76 MET HG3 H 2.640 0.02 2 810 76 76 MET HE H 2.102 0.02 1 811 76 76 MET C C 176.544 0.30 1 812 76 76 MET CA C 56.658 0.30 1 813 76 76 MET CB C 32.953 0.30 1 814 76 76 MET CG C 32.342 0.30 1 815 76 76 MET CE C 17.155 0.30 1 816 76 76 MET N N 118.281 0.30 1 817 77 77 LYS H H 7.758 0.02 1 818 77 77 LYS HA H 4.308 0.02 1 819 77 77 LYS HB2 H 1.869 0.02 2 820 77 77 LYS HB3 H 1.812 0.02 2 821 77 77 LYS HG2 H 1.458 0.02 2 822 77 77 LYS HG3 H 1.473 0.02 2 823 77 77 LYS HD2 H 1.670 0.02 2 824 77 77 LYS HD3 H 1.621 0.02 2 825 77 77 LYS HE2 H 2.988 0.02 2 826 77 77 LYS HE3 H 2.988 0.02 2 827 77 77 LYS C C 176.417 0.30 1 828 77 77 LYS CA C 56.592 0.30 1 829 77 77 LYS CB C 33.148 0.30 1 830 77 77 LYS CG C 24.526 0.30 1 831 77 77 LYS CD C 29.031 0.30 1 832 77 77 LYS CE C 42.261 0.30 1 833 77 77 LYS N N 120.482 0.30 1 834 78 78 ASP H H 8.177 0.02 1 835 78 78 ASP HA H 4.674 0.02 1 836 78 78 ASP HB2 H 2.758 0.02 2 837 78 78 ASP HB3 H 2.629 0.02 2 838 78 78 ASP C C 176.380 0.30 1 839 78 78 ASP CA C 54.682 0.30 1 840 78 78 ASP CB C 41.061 0.30 1 841 78 78 ASP N N 120.975 0.30 1 842 79 79 THR H H 7.979 0.02 1 843 79 79 THR HA H 4.319 0.02 1 844 79 79 THR HB H 4.200 0.02 1 845 79 79 THR HG2 H 1.202 0.02 1 846 79 79 THR C C 174.148 0.30 1 847 79 79 THR CA C 62.131 0.30 1 848 79 79 THR CB C 70.064 0.30 1 849 79 79 THR CG2 C 21.564 0.30 1 850 79 79 THR N N 114.602 0.30 1 851 80 80 ASP H H 8.421 0.02 1 852 80 80 ASP HA H 4.687 0.02 1 853 80 80 ASP HB2 H 2.731 0.02 2 854 80 80 ASP HB3 H 2.693 0.02 2 855 80 80 ASP C C 176.378 0.30 1 856 80 80 ASP CA C 54.498 0.30 1 857 80 80 ASP CB C 41.633 0.30 1 858 80 80 ASP N N 123.265 0.30 1 859 81 81 SER H H 8.371 0.02 1 860 81 81 SER HA H 4.394 0.02 1 861 81 81 SER HB2 H 4.062 0.02 2 862 81 81 SER HB3 H 3.948 0.02 2 863 81 81 SER C C 175.520 0.30 1 864 81 81 SER CA C 59.394 0.30 1 865 81 81 SER CB C 63.948 0.30 1 866 81 81 SER N N 117.233 0.30 1 867 82 82 GLU H H 8.520 0.02 1 868 82 82 GLU HA H 4.045 0.02 1 869 82 82 GLU HB2 H 2.084 0.02 2 870 82 82 GLU HB3 H 2.084 0.02 2 871 82 82 GLU HG2 H 2.294 0.02 2 872 82 82 GLU HG3 H 2.294 0.02 2 873 82 82 GLU C C 178.127 0.30 1 874 82 82 GLU CA C 58.750 0.30 1 875 82 82 GLU CB C 29.526 0.30 1 876 82 82 GLU CG C 36.842 0.30 1 877 82 82 GLU N N 122.581 0.30 1 878 83 83 GLU H H 8.292 0.02 1 879 83 83 GLU HA H 4.047 0.02 1 880 83 83 GLU HB2 H 2.075 0.02 2 881 83 83 GLU HB3 H 2.075 0.02 2 882 83 83 GLU HG2 H 2.308 0.02 2 883 83 83 GLU HG3 H 2.334 0.02 2 884 83 83 GLU C C 178.585 0.30 1 885 83 83 GLU CA C 59.381 0.30 1 886 83 83 GLU CB C 29.525 0.30 1 887 83 83 GLU CG C 36.257 0.30 1 888 83 83 GLU N N 119.389 0.30 1 889 84 84 GLU H H 7.962 0.02 1 890 84 84 GLU HA H 4.128 0.02 1 891 84 84 GLU HB2 H 1.937 0.02 2 892 84 84 GLU HB3 H 1.937 0.02 2 893 84 84 GLU HG2 H 2.351 0.02 2 894 84 84 GLU HG3 H 2.351 0.02 2 895 84 84 GLU C C 179.398 0.30 1 896 84 84 GLU CA C 59.342 0.30 1 897 84 84 GLU CB C 29.530 0.30 1 898 84 84 GLU CG C 36.561 0.30 1 899 84 84 GLU N N 118.378 0.30 1 900 85 85 ILE H H 7.955 0.02 1 901 85 85 ILE HA H 3.935 0.02 1 902 85 85 ILE HB H 2.182 0.02 1 903 85 85 ILE HG12 H 1.787 0.02 2 904 85 85 ILE HG13 H 1.096 0.02 2 905 85 85 ILE HG2 H 1.112 0.02 1 906 85 85 ILE HD1 H 0.773 0.02 1 907 85 85 ILE C C 177.976 0.30 1 908 85 85 ILE CA C 64.944 0.30 1 909 85 85 ILE CB C 37.379 0.30 1 910 85 85 ILE CG1 C 29.137 0.30 1 911 85 85 ILE CG2 C 19.041 0.30 1 912 85 85 ILE CD1 C 13.000 0.30 1 913 85 85 ILE N N 121.710 0.30 1 914 86 86 ARG H H 8.316 0.02 1 915 86 86 ARG HA H 4.123 0.02 1 916 86 86 ARG HB2 H 2.030 0.02 1 917 86 86 ARG HB3 H 1.839 0.02 1 918 86 86 ARG HG2 H 1.696 0.02 1 919 86 86 ARG HG3 H 1.524 0.02 1 920 86 86 ARG HD2 H 2.948 0.02 1 921 86 86 ARG HD3 H 2.948 0.02 1 922 86 86 ARG C C 179.337 0.30 1 923 86 86 ARG CA C 60.186 0.30 1 924 86 86 ARG CB C 29.910 0.30 1 925 86 86 ARG CG C 27.553 0.30 1 926 86 86 ARG CD C 43.278 0.30 1 927 86 86 ARG N N 121.741 0.30 1 928 87 87 GLU H H 8.164 0.02 1 929 87 87 GLU HA H 4.058 0.02 1 930 87 87 GLU HB2 H 2.164 0.02 2 931 87 87 GLU HB3 H 2.164 0.02 2 932 87 87 GLU HG2 H 2.320 0.02 2 933 87 87 GLU HG3 H 2.415 0.02 2 934 87 87 GLU C C 178.953 0.30 1 935 87 87 GLU CA C 59.948 0.30 1 936 87 87 GLU CB C 29.477 0.30 1 937 87 87 GLU CG C 36.277 0.30 1 938 87 87 GLU N N 118.213 0.30 1 939 88 88 ALA H H 7.932 0.02 1 940 88 88 ALA HA H 4.182 0.02 1 941 88 88 ALA HB H 1.850 0.02 1 942 88 88 ALA C C 178.824 0.30 1 943 88 88 ALA CA C 55.242 0.30 1 944 88 88 ALA CB C 18.370 0.30 1 945 88 88 ALA N N 121.736 0.30 1 946 89 89 PHE H H 8.452 0.02 1 947 89 89 PHE HA H 3.235 0.02 1 948 89 89 PHE HB2 H 2.903 0.02 2 949 89 89 PHE HB3 H 3.179 0.02 2 950 89 89 PHE HD1 H 6.616 0.02 3 951 89 89 PHE HD2 H 6.616 0.02 3 952 89 89 PHE HE1 H 7.040 0.02 3 953 89 89 PHE HE2 H 7.040 0.02 3 954 89 89 PHE C C 177.249 0.30 1 955 89 89 PHE CA C 62.339 0.30 1 956 89 89 PHE CB C 39.361 0.30 1 957 89 89 PHE CD1 C 132.386 0.30 1 958 89 89 PHE N N 118.376 0.30 1 959 90 90 ARG H H 7.705 0.02 1 960 90 90 ARG HA H 3.841 0.02 1 961 90 90 ARG HB2 H 1.950 0.02 1 962 90 90 ARG HB3 H 1.950 0.02 1 963 90 90 ARG HG2 H 1.738 0.02 1 964 90 90 ARG HG3 H 1.756 0.02 1 965 90 90 ARG HD2 H 3.217 0.02 1 966 90 90 ARG HD3 H 3.198 0.02 1 967 90 90 ARG C C 177.373 0.30 1 968 90 90 ARG CA C 58.693 0.30 1 969 90 90 ARG CB C 30.363 0.30 1 970 90 90 ARG CG C 28.112 0.30 1 971 90 90 ARG CD C 43.653 0.30 1 972 90 90 ARG N N 115.613 0.30 1 973 91 91 VAL H H 7.349 0.02 1 974 91 91 VAL HA H 3.395 0.02 1 975 91 91 VAL HB H 2.118 0.02 1 976 91 91 VAL HG1 H 1.007 0.02 2 977 91 91 VAL HG2 H 0.408 0.02 2 978 91 91 VAL C C 176.208 0.30 1 979 91 91 VAL CA C 65.782 0.30 1 980 91 91 VAL CB C 31.414 0.30 1 981 91 91 VAL CG1 C 22.986 0.30 2 982 91 91 VAL CG2 C 20.800 0.30 2 983 91 91 VAL N N 118.548 0.30 1 984 92 92 PHE H H 6.833 0.02 1 985 92 92 PHE HA H 4.277 0.02 1 986 92 92 PHE HB2 H 2.631 0.02 2 987 92 92 PHE HB3 H 2.623 0.02 2 988 92 92 PHE HD1 H 7.327 0.02 3 989 92 92 PHE C C 176.082 0.30 1 990 92 92 PHE CA C 59.669 0.30 1 991 92 92 PHE CB C 41.342 0.30 1 992 92 92 PHE CD1 C 130.290 0.30 1 993 92 92 PHE N N 113.927 0.30 1 994 93 93 ASP H H 7.657 0.02 1 995 93 93 ASP HA H 4.589 0.02 1 996 93 93 ASP HB2 H 2.171 0.02 2 997 93 93 ASP HB3 H 1.352 0.02 2 998 93 93 ASP C C 177.586 0.30 1 999 93 93 ASP CA C 52.307 0.30 1 1000 93 93 ASP CB C 38.896 0.30 1 1001 93 93 ASP N N 115.491 0.30 1 1002 94 94 LYS H H 7.607 0.02 1 1003 94 94 LYS HA H 3.880 0.02 1 1004 94 94 LYS HB2 H 1.806 0.02 2 1005 94 94 LYS HB3 H 1.763 0.02 2 1006 94 94 LYS HG2 H 1.436 0.02 2 1007 94 94 LYS HG3 H 1.411 0.02 2 1008 94 94 LYS HD2 H 1.586 0.02 2 1009 94 94 LYS HE2 H 2.808 0.02 2 1010 94 94 LYS HE3 H 2.808 0.02 2 1011 94 94 LYS C C 178.224 0.30 1 1012 94 94 LYS CA C 58.780 0.30 1 1013 94 94 LYS CB C 32.342 0.30 1 1014 94 94 LYS CG C 23.623 0.30 1 1015 94 94 LYS CD C 28.136 0.30 1 1016 94 94 LYS CE C 41.702 0.30 1 1017 94 94 LYS N N 125.476 0.30 1 1018 95 95 ASP H H 8.344 0.02 1 1019 95 95 ASP HA H 4.546 0.02 1 1020 95 95 ASP HB2 H 2.640 0.02 2 1021 95 95 ASP HB3 H 3.055 0.02 2 1022 95 95 ASP C C 177.615 0.30 1 1023 95 95 ASP CA C 53.196 0.30 1 1024 95 95 ASP CB C 39.729 0.30 1 1025 95 95 ASP N N 114.275 0.30 1 1026 96 96 GLY H H 7.738 0.02 1 1027 96 96 GLY HA2 H 3.840 0.02 2 1028 96 96 GLY HA3 H 3.826 0.02 2 1029 96 96 GLY C C 175.132 0.30 1 1030 96 96 GLY CA C 47.248 0.30 1 1031 96 96 GLY N N 109.258 0.30 1 1032 97 97 ASN H H 8.379 0.02 1 1033 97 97 ASN HA H 4.632 0.02 1 1034 97 97 ASN HB2 H 2.669 0.02 1 1035 97 97 ASN HB3 H 3.401 0.02 1 1036 97 97 ASN HD21 H 7.393 0.02 1 1037 97 97 ASN HD22 H 8.020 0.02 1 1038 97 97 ASN C C 176.074 0.30 1 1039 97 97 ASN CA C 52.942 0.30 1 1040 97 97 ASN CB C 38.249 0.30 1 1041 97 97 ASN N N 119.771 0.30 1 1042 97 97 ASN ND2 N 116.851 0.30 1 1043 98 98 GLY H H 10.605 0.02 1 1044 98 98 GLY HA2 H 4.092 0.02 2 1045 98 98 GLY HA3 H 3.454 0.02 2 1046 98 98 GLY C C 172.754 0.30 1 1047 98 98 GLY CA C 44.998 0.30 1 1048 98 98 GLY N N 112.695 0.30 1 1049 99 99 TYR H H 7.661 0.02 1 1050 99 99 TYR HA H 5.029 0.02 1 1051 99 99 TYR HB2 H 2.530 0.02 1 1052 99 99 TYR HB3 H 2.548 0.02 1 1053 99 99 TYR HD1 H 6.751 0.02 3 1054 99 99 TYR HD2 H 6.971 0.02 3 1055 99 99 TYR HE1 H 6.896 0.02 3 1056 99 99 TYR C C 174.730 0.30 1 1057 99 99 TYR CA C 56.285 0.30 1 1058 99 99 TYR CB C 42.900 0.30 1 1059 99 99 TYR CD1 C 134.243 0.30 1 1060 99 99 TYR CD2 C 134.243 0.30 1 1061 99 99 TYR CE1 C 118.925 0.30 1 1062 99 99 TYR N N 116.334 0.30 1 1063 100 100 ILE H H 10.128 0.02 1 1064 100 100 ILE HA H 4.672 0.02 1 1065 100 100 ILE HB H 1.954 0.02 1 1066 100 100 ILE HG12 H 1.392 0.02 2 1067 100 100 ILE HG13 H 0.241 0.02 2 1068 100 100 ILE HG2 H 1.078 0.02 1 1069 100 100 ILE HD1 H 0.561 0.02 1 1070 100 100 ILE C C 175.532 0.30 1 1071 100 100 ILE CA C 61.344 0.30 1 1072 100 100 ILE CB C 39.408 0.30 1 1073 100 100 ILE CG1 C 26.712 0.30 1 1074 100 100 ILE CG2 C 17.998 0.30 1 1075 100 100 ILE CD1 C 16.010 0.30 1 1076 100 100 ILE N N 127.427 0.30 1 1077 101 101 SER H H 8.931 0.02 1 1078 101 101 SER HA H 4.947 0.02 1 1079 101 101 SER HB2 H 3.981 0.02 2 1080 101 101 SER HB3 H 4.445 0.02 2 1081 101 101 SER C C 175.265 0.30 1 1082 101 101 SER CA C 55.867 0.30 1 1083 101 101 SER CB C 66.861 0.30 1 1084 101 101 SER N N 123.738 0.30 1 1085 102 102 ALA H H 9.298 0.02 1 1086 102 102 ALA HA H 3.914 0.02 1 1087 102 102 ALA HB H 1.478 0.02 1 1088 102 102 ALA C C 179.281 0.30 1 1089 102 102 ALA CA C 56.023 0.30 1 1090 102 102 ALA CB C 18.011 0.30 1 1091 102 102 ALA N N 123.362 0.30 1 1092 103 103 ALA H H 8.217 0.02 1 1093 103 103 ALA HA H 4.023 0.02 1 1094 103 103 ALA HB H 1.411 0.02 1 1095 103 103 ALA C C 181.441 0.30 1 1096 103 103 ALA CA C 55.132 0.30 1 1097 103 103 ALA CB C 18.356 0.30 1 1098 103 103 ALA N N 118.529 0.30 1 1099 104 104 GLU H H 7.849 0.02 1 1100 104 104 GLU HA H 4.014 0.02 1 1101 104 104 GLU HB2 H 2.143 0.02 2 1102 104 104 GLU HB3 H 1.970 0.02 2 1103 104 104 GLU HG2 H 2.324 0.02 2 1104 104 104 GLU HG3 H 2.324 0.02 2 1105 104 104 GLU C C 178.689 0.30 1 1106 104 104 GLU CA C 59.905 0.30 1 1107 104 104 GLU CB C 29.526 0.30 1 1108 104 104 GLU CG C 36.305 0.30 1 1109 104 104 GLU N N 119.948 0.30 1 1110 105 105 LEU H H 8.536 0.02 1 1111 105 105 LEU HA H 4.118 0.02 1 1112 105 105 LEU HB2 H 1.887 0.02 2 1113 105 105 LEU HB3 H 1.911 0.02 2 1114 105 105 LEU HG H 1.361 0.02 1 1115 105 105 LEU HD1 H 0.751 0.02 2 1116 105 105 LEU HD2 H 0.614 0.02 2 1117 105 105 LEU C C 178.366 0.30 1 1118 105 105 LEU CA C 58.780 0.30 1 1119 105 105 LEU CB C 42.054 0.30 1 1120 105 105 LEU CG C 26.111 0.30 1 1121 105 105 LEU CD1 C 24.505 0.30 2 1122 105 105 LEU CD2 C 24.455 0.30 2 1123 105 105 LEU N N 120.173 0.30 1 1124 106 106 ARG H H 8.695 0.02 1 1125 106 106 ARG HA H 3.782 0.02 1 1126 106 106 ARG HB2 H 1.954 0.02 1 1127 106 106 ARG HB3 H 1.954 0.02 1 1128 106 106 ARG HG2 H 1.639 0.02 1 1129 106 106 ARG HG3 H 1.652 0.02 1 1130 106 106 ARG HD2 H 3.243 0.02 1 1131 106 106 ARG HD3 H 3.108 0.02 1 1132 106 106 ARG C C 178.808 0.30 1 1133 106 106 ARG CA C 59.873 0.30 1 1134 106 106 ARG CB C 30.936 0.30 1 1135 106 106 ARG CG C 27.280 0.30 1 1136 106 106 ARG CD C 43.845 0.30 1 1137 106 106 ARG N N 117.900 0.30 1 1138 107 107 HIS H H 7.847 0.02 1 1139 107 107 HIS HA H 4.287 0.02 1 1140 107 107 HIS HB2 H 3.380 0.02 2 1141 107 107 HIS HB3 H 3.259 0.02 2 1142 107 107 HIS HD2 H 6.919 0.02 1 1143 107 107 HIS HE1 H 7.845 0.02 1 1144 107 107 HIS C C 177.619 0.30 1 1145 107 107 HIS CA C 59.839 0.30 1 1146 107 107 HIS CB C 30.593 0.30 1 1147 107 107 HIS CD2 C 120.925 0.30 1 1148 107 107 HIS CE1 C 139.436 0.30 1 1149 107 107 HIS N N 119.442 0.30 1 1150 108 108 VAL H H 8.484 0.02 1 1151 108 108 VAL HA H 3.534 0.02 1 1152 108 108 VAL HB H 2.104 0.02 1 1153 108 108 VAL HG1 H 1.119 0.02 2 1154 108 108 VAL HG2 H 0.577 0.02 2 1155 108 108 VAL C C 178.120 0.30 1 1156 108 108 VAL CA C 67.067 0.30 1 1157 108 108 VAL CB C 32.051 0.30 1 1158 108 108 VAL CG1 C 23.636 0.30 2 1159 108 108 VAL CG2 C 21.122 0.30 2 1160 108 108 VAL N N 120.060 0.30 1 1161 109 109 MET H H 8.577 0.02 1 1162 109 109 MET HA H 4.177 0.02 1 1163 109 109 MET HB2 H 2.143 0.02 2 1164 109 109 MET HB3 H 1.929 0.02 2 1165 109 109 MET HG2 H 2.853 0.02 2 1166 109 109 MET HG3 H 2.238 0.02 2 1167 109 109 MET HE H 1.809 0.02 1 1168 109 109 MET C C 179.108 0.30 1 1169 109 109 MET CA C 57.936 0.30 1 1170 109 109 MET CB C 30.655 0.30 1 1171 109 109 MET CG C 33.182 0.30 1 1172 109 109 MET CE C 17.727 0.30 1 1173 109 109 MET N N 115.948 0.30 1 1174 110 110 THR H H 7.976 0.02 1 1175 110 110 THR HA H 4.039 0.02 1 1176 110 110 THR HB H 4.256 0.02 1 1177 110 110 THR HG2 H 1.216 0.02 1 1178 110 110 THR C C 178.113 0.30 1 1179 110 110 THR CA C 66.692 0.30 1 1180 110 110 THR CB C 68.689 0.30 1 1181 110 110 THR CG2 C 21.543 0.30 1 1182 110 110 THR N N 115.344 0.30 1 1183 111 111 ASN H H 7.942 0.02 1 1184 111 111 ASN HA H 4.414 0.02 1 1185 111 111 ASN HB2 H 2.776 0.02 1 1186 111 111 ASN HB3 H 2.696 0.02 1 1187 111 111 ASN HD21 H 7.244 0.02 1 1188 111 111 ASN HD22 H 6.478 0.02 1 1189 111 111 ASN C C 176.612 0.30 1 1190 111 111 ASN CA C 56.210 0.30 1 1191 111 111 ASN CB C 38.455 0.30 1 1192 111 111 ASN CG C 176.336 0.30 1 1193 111 111 ASN N N 122.826 0.30 1 1194 111 111 ASN ND2 N 111.203 0.30 1 1195 112 112 LEU H H 7.960 0.02 1 1196 112 112 LEU HA H 4.305 0.02 1 1197 112 112 LEU HB2 H 1.878 0.02 2 1198 112 112 LEU HB3 H 1.620 0.02 2 1199 112 112 LEU HG H 1.888 0.02 1 1200 112 112 LEU HD1 H 0.805 0.02 2 1201 112 112 LEU HD2 H 0.735 0.02 2 1202 112 112 LEU C C 177.017 0.30 1 1203 112 112 LEU CA C 54.842 0.30 1 1204 112 112 LEU CB C 42.557 0.30 1 1205 112 112 LEU CG C 26.382 0.30 1 1206 112 112 LEU CD1 C 23.061 0.30 2 1207 112 112 LEU CD2 C 22.713 0.30 2 1208 112 112 LEU N N 117.613 0.30 1 1209 113 113 GLY H H 7.803 0.02 1 1210 113 113 GLY HA2 H 4.114 0.02 2 1211 113 113 GLY HA3 H 3.774 0.02 2 1212 113 113 GLY C C 174.744 0.30 1 1213 113 113 GLY CA C 45.846 0.30 1 1214 113 113 GLY N N 107.330 0.30 1 1215 114 114 GLU H H 7.922 0.02 1 1216 114 114 GLU HA H 4.468 0.02 1 1217 114 114 GLU HB2 H 1.775 0.02 2 1218 114 114 GLU HB3 H 1.953 0.02 2 1219 114 114 GLU HG2 H 2.054 0.02 2 1220 114 114 GLU HG3 H 2.266 0.02 2 1221 114 114 GLU C C 175.789 0.30 1 1222 114 114 GLU CA C 54.826 0.30 1 1223 114 114 GLU CB C 30.682 0.30 1 1224 114 114 GLU CG C 35.478 0.30 1 1225 114 114 GLU N N 119.629 0.30 1 1226 115 115 LYS H H 8.518 0.02 1 1227 115 115 LYS HA H 4.313 0.02 1 1228 115 115 LYS HB2 H 1.653 0.02 2 1229 115 115 LYS HB3 H 1.773 0.02 2 1230 115 115 LYS HG2 H 1.284 0.02 2 1231 115 115 LYS HG3 H 1.376 0.02 2 1232 115 115 LYS HD2 H 1.659 0.02 2 1233 115 115 LYS HD3 H 1.659 0.02 2 1234 115 115 LYS HE2 H 2.959 0.02 2 1235 115 115 LYS HE3 H 2.987 0.02 2 1236 115 115 LYS C C 175.223 0.30 1 1237 115 115 LYS CA C 55.764 0.30 1 1238 115 115 LYS CB C 31.777 0.30 1 1239 115 115 LYS CG C 24.468 0.30 1 1240 115 115 LYS CD C 29.134 0.30 1 1241 115 115 LYS CE C 42.186 0.30 1 1242 115 115 LYS N N 123.770 0.30 1 1243 116 116 LEU H H 7.871 0.02 1 1244 116 116 LEU HA H 4.737 0.02 1 1245 116 116 LEU HB2 H 1.563 0.02 2 1246 116 116 LEU HB3 H 1.344 0.02 2 1247 116 116 LEU HG H 1.547 0.02 1 1248 116 116 LEU HD1 H 0.746 0.02 2 1249 116 116 LEU HD2 H 0.780 0.02 2 1250 116 116 LEU C C 178.059 0.30 1 1251 116 116 LEU CA C 54.428 0.30 1 1252 116 116 LEU CB C 44.919 0.30 1 1253 116 116 LEU CG C 28.123 0.30 1 1254 116 116 LEU CD1 C 26.935 0.30 2 1255 116 116 LEU CD2 C 24.414 0.30 2 1256 116 116 LEU N N 125.169 0.30 1 1257 117 117 THR H H 9.236 0.02 1 1258 117 117 THR HA H 4.411 0.02 1 1259 117 117 THR HB H 4.714 0.02 1 1260 117 117 THR HG2 H 1.309 0.02 1 1261 117 117 THR C C 175.447 0.30 1 1262 117 117 THR CA C 60.747 0.30 1 1263 117 117 THR CB C 71.255 0.30 1 1264 117 117 THR CG2 C 21.936 0.30 1 1265 117 117 THR N N 114.872 0.30 1 1266 118 118 ASP H H 8.812 0.02 1 1267 118 118 ASP HA H 4.147 0.02 1 1268 118 118 ASP HB2 H 2.697 0.02 2 1269 118 118 ASP HB3 H 2.557 0.02 2 1270 118 118 ASP C C 178.499 0.30 1 1271 118 118 ASP CA C 58.201 0.30 1 1272 118 118 ASP CB C 39.656 0.30 1 1273 118 118 ASP N N 121.051 0.30 1 1274 119 119 GLU H H 8.503 0.02 1 1275 119 119 GLU HA H 4.063 0.02 1 1276 119 119 GLU HB2 H 1.920 0.02 2 1277 119 119 GLU HB3 H 2.025 0.02 2 1278 119 119 GLU HG2 H 2.301 0.02 2 1279 119 119 GLU HG3 H 2.279 0.02 2 1280 119 119 GLU C C 179.123 0.30 1 1281 119 119 GLU CA C 59.833 0.30 1 1282 119 119 GLU CB C 29.262 0.30 1 1283 119 119 GLU CG C 37.405 0.30 1 1284 119 119 GLU N N 118.866 0.30 1 1285 120 120 GLU H H 7.590 0.02 1 1286 120 120 GLU HA H 3.753 0.02 1 1287 120 120 GLU HB2 H 2.279 0.02 2 1288 120 120 GLU HB3 H 2.296 0.02 2 1289 120 120 GLU HG2 H 2.030 0.02 2 1290 120 120 GLU HG3 H 2.310 0.02 2 1291 120 120 GLU C C 178.296 0.30 1 1292 120 120 GLU CA C 59.342 0.30 1 1293 120 120 GLU CB C 30.373 0.30 1 1294 120 120 GLU CG C 37.967 0.30 1 1295 120 120 GLU N N 121.084 0.30 1 1296 121 121 VAL H H 7.895 0.02 1 1297 121 121 VAL HA H 3.297 0.02 1 1298 121 121 VAL HB H 2.117 0.02 1 1299 121 121 VAL HG1 H 0.842 0.02 2 1300 121 121 VAL HG2 H 0.884 0.02 2 1301 121 121 VAL C C 177.451 0.30 1 1302 121 121 VAL CA C 67.112 0.30 1 1303 121 121 VAL CB C 31.212 0.30 1 1304 121 121 VAL CG1 C 23.635 0.30 2 1305 121 121 VAL CG2 C 22.200 0.30 2 1306 121 121 VAL N N 119.510 0.30 1 1307 122 122 ASP H H 7.703 0.02 1 1308 122 122 ASP HA H 4.285 0.02 1 1309 122 122 ASP HB2 H 2.573 0.02 2 1310 122 122 ASP HB3 H 2.736 0.02 2 1311 122 122 ASP C C 179.339 0.30 1 1312 122 122 ASP CA C 57.652 0.30 1 1313 122 122 ASP CB C 40.500 0.30 1 1314 122 122 ASP N N 118.322 0.30 1 1315 123 123 GLU H H 7.858 0.02 1 1316 123 123 GLU HA H 3.972 0.02 1 1317 123 123 GLU HB2 H 1.938 0.02 2 1318 123 123 GLU HB3 H 1.938 0.02 2 1319 123 123 GLU HG2 H 2.285 0.02 2 1320 123 123 GLU HG3 H 2.300 0.02 2 1321 123 123 GLU C C 178.103 0.30 1 1322 123 123 GLU CA C 59.061 0.30 1 1323 123 123 GLU CB C 29.248 0.30 1 1324 123 123 GLU CG C 36.280 0.30 1 1325 123 123 GLU N N 120.527 0.30 1 1326 124 124 MET H H 8.068 0.02 1 1327 124 124 MET HA H 3.707 0.02 1 1328 124 124 MET HB2 H 2.356 0.02 2 1329 124 124 MET HB3 H 1.915 0.02 2 1330 124 124 MET HG2 H 1.904 0.02 2 1331 124 124 MET HG3 H 2.384 0.02 2 1332 124 124 MET HE H 0.628 0.02 1 1333 124 124 MET C C 179.615 0.30 1 1334 124 124 MET CA C 60.670 0.30 1 1335 124 124 MET CB C 32.905 0.30 1 1336 124 124 MET CG C 33.261 0.30 1 1337 124 124 MET CE C 15.186 0.30 1 1338 124 124 MET N N 120.423 0.30 1 1339 125 125 ILE H H 7.763 0.02 1 1340 125 125 ILE HA H 3.801 0.02 1 1341 125 125 ILE HB H 2.246 0.02 1 1342 125 125 ILE HG12 H 1.587 0.02 2 1343 125 125 ILE HG13 H 1.437 0.02 2 1344 125 125 ILE HG2 H 0.778 0.02 1 1345 125 125 ILE HD1 H 0.796 0.02 1 1346 125 125 ILE C C 177.158 0.30 1 1347 125 125 ILE CA C 63.108 0.30 1 1348 125 125 ILE CB C 36.280 0.30 1 1349 125 125 ILE CG1 C 27.570 0.30 1 1350 125 125 ILE CG2 C 16.352 0.30 1 1351 125 125 ILE CD1 C 10.322 0.30 1 1352 125 125 ILE N N 118.614 0.30 1 1353 126 126 ARG H H 8.213 0.02 1 1354 126 126 ARG HA H 4.022 0.02 1 1355 126 126 ARG HB2 H 1.920 0.02 1 1356 126 126 ARG HB3 H 1.862 0.02 1 1357 126 126 ARG HG2 H 1.627 0.02 1 1358 126 126 ARG HG3 H 1.627 0.02 1 1359 126 126 ARG HD2 H 3.211 0.02 1 1360 126 126 ARG HD3 H 3.240 0.02 1 1361 126 126 ARG C C 179.197 0.30 1 1362 126 126 ARG CA C 60.186 0.30 1 1363 126 126 ARG CB C 30.377 0.30 1 1364 126 126 ARG CG C 27.730 0.30 1 1365 126 126 ARG CD C 43.576 0.30 1 1366 126 126 ARG N N 118.529 0.30 1 1367 127 127 GLU H H 8.086 0.02 1 1368 127 127 GLU HA H 4.005 0.02 1 1369 127 127 GLU HB2 H 1.940 0.02 2 1370 127 127 GLU HB3 H 1.878 0.02 2 1371 127 127 GLU HG2 H 2.351 0.02 2 1372 127 127 GLU C C 176.764 0.30 1 1373 127 127 GLU CA C 58.570 0.30 1 1374 127 127 GLU CB C 29.467 0.30 1 1375 127 127 GLU CG C 36.280 0.30 1 1376 127 127 GLU N N 115.313 0.30 1 1377 128 128 ALA H H 7.075 0.02 1 1378 128 128 ALA HA H 4.429 0.02 1 1379 128 128 ALA HB H 1.259 0.02 1 1380 128 128 ALA C C 177.175 0.30 1 1381 128 128 ALA CA C 51.830 0.30 1 1382 128 128 ALA CB C 20.818 0.30 1 1383 128 128 ALA N N 118.142 0.30 1 1384 129 129 ASP H H 7.741 0.02 1 1385 129 129 ASP HA H 4.477 0.02 1 1386 129 129 ASP HB2 H 2.861 0.02 2 1387 129 129 ASP HB3 H 2.475 0.02 2 1388 129 129 ASP C C 175.809 0.30 1 1389 129 129 ASP CA C 54.280 0.30 1 1390 129 129 ASP CB C 40.766 0.30 1 1391 129 129 ASP N N 118.194 0.30 1 1392 130 130 ILE H H 8.159 0.02 1 1393 130 130 ILE HA H 3.887 0.02 1 1394 130 130 ILE HB H 1.959 0.02 1 1395 130 130 ILE HG12 H 1.675 0.02 2 1396 130 130 ILE HG13 H 1.273 0.02 2 1397 130 130 ILE HG2 H 0.911 0.02 1 1398 130 130 ILE HD1 H 0.888 0.02 1 1399 130 130 ILE C C 177.963 0.30 1 1400 130 130 ILE CA C 63.523 0.30 1 1401 130 130 ILE CB C 38.714 0.30 1 1402 130 130 ILE CG1 C 27.849 0.30 1 1403 130 130 ILE CG2 C 17.410 0.30 1 1404 130 130 ILE CD1 C 12.936 0.30 1 1405 130 130 ILE N N 127.523 0.30 1 1406 131 131 ASP H H 8.388 0.02 1 1407 131 131 ASP HA H 4.503 0.02 1 1408 131 131 ASP HB2 H 3.058 0.02 2 1409 131 131 ASP HB3 H 2.632 0.02 2 1410 131 131 ASP C C 178.283 0.30 1 1411 131 131 ASP CA C 54.280 0.30 1 1412 131 131 ASP CB C 40.217 0.30 1 1413 131 131 ASP N N 116.783 0.30 1 1414 132 132 GLY H H 7.666 0.02 1 1415 132 132 GLY HA2 H 3.866 0.02 2 1416 132 132 GLY HA3 H 3.862 0.02 2 1417 132 132 GLY C C 175.358 0.30 1 1418 132 132 GLY CA C 47.530 0.30 1 1419 132 132 GLY N N 108.799 0.30 1 1420 133 133 ASP H H 8.394 0.02 1 1421 133 133 ASP HA H 4.460 0.02 1 1422 133 133 ASP HB2 H 2.954 0.02 2 1423 133 133 ASP HB3 H 2.501 0.02 2 1424 133 133 ASP C C 177.529 0.30 1 1425 133 133 ASP CA C 53.728 0.30 1 1426 133 133 ASP CB C 40.498 0.30 1 1427 133 133 ASP N N 121.000 0.30 1 1428 134 134 GLY H H 10.256 0.02 1 1429 134 134 GLY HA2 H 3.445 0.02 2 1430 134 134 GLY HA3 H 4.049 0.02 2 1431 134 134 GLY C C 172.843 0.30 1 1432 134 134 GLY CA C 45.782 0.30 1 1433 134 134 GLY N N 112.789 0.30 1 1434 135 135 GLN H H 7.961 0.02 1 1435 135 135 GLN HA H 4.966 0.02 1 1436 135 135 GLN HB2 H 2.026 0.02 2 1437 135 135 GLN HB3 H 1.747 0.02 2 1438 135 135 GLN HG2 H 2.024 0.02 2 1439 135 135 GLN HG3 H 1.954 0.02 2 1440 135 135 GLN HE21 H 6.507 0.02 1 1441 135 135 GLN HE22 H 5.906 0.02 1 1442 135 135 GLN C C 175.047 0.30 1 1443 135 135 GLN CA C 53.362 0.30 1 1444 135 135 GLN CB C 32.913 0.30 1 1445 135 135 GLN CG C 33.190 0.30 1 1446 135 135 GLN N N 115.344 0.30 1 1447 135 135 GLN NE2 N 108.686 0.30 1 1448 136 136 VAL H H 9.124 0.02 1 1449 136 136 VAL HA H 5.163 0.02 1 1450 136 136 VAL HB H 2.301 0.02 1 1451 136 136 VAL HG1 H 1.086 0.02 2 1452 136 136 VAL HG2 H 1.080 0.02 2 1453 136 136 VAL C C 175.866 0.30 1 1454 136 136 VAL CA C 61.794 0.30 1 1455 136 136 VAL CB C 33.955 0.30 1 1456 136 136 VAL CG1 C 23.421 0.30 2 1457 136 136 VAL CG2 C 21.385 0.30 2 1458 136 136 VAL N N 125.636 0.30 1 1459 137 137 ASN H H 9.602 0.02 1 1460 137 137 ASN HA H 5.323 0.02 1 1461 137 137 ASN HB2 H 3.147 0.02 1 1462 137 137 ASN HB3 H 3.139 0.02 1 1463 137 137 ASN HD21 H 7.114 0.02 1 1464 137 137 ASN HD22 H 6.819 0.02 1 1465 137 137 ASN C C 174.831 0.30 1 1466 137 137 ASN CA C 50.915 0.30 1 1467 137 137 ASN CB C 38.530 0.30 1 1468 137 137 ASN N N 129.307 0.30 1 1469 137 137 ASN ND2 N 108.352 0.30 1 1470 138 138 TYR H H 8.154 0.02 1 1471 138 138 TYR HA H 3.300 0.02 1 1472 138 138 TYR HB2 H 2.371 0.02 1 1473 138 138 TYR HB3 H 2.014 0.02 1 1474 138 138 TYR HD1 H 6.236 0.02 3 1475 138 138 TYR HD2 H 6.234 0.02 3 1476 138 138 TYR HE1 H 6.939 0.02 3 1477 138 138 TYR HE2 H 6.491 0.02 3 1478 138 138 TYR C C 176.095 0.30 1 1479 138 138 TYR CA C 62.428 0.30 1 1480 138 138 TYR CB C 37.971 0.30 1 1481 138 138 TYR CD1 C 132.977 0.30 1 1482 138 138 TYR CD2 C 132.977 0.30 1 1483 138 138 TYR CE1 C 118.925 0.30 1 1484 138 138 TYR CE2 C 118.677 0.30 1 1485 138 138 TYR N N 118.517 0.30 1 1486 139 139 GLU H H 7.979 0.02 1 1487 139 139 GLU HA H 3.629 0.02 1 1488 139 139 GLU HB2 H 1.929 0.02 2 1489 139 139 GLU HB3 H 2.049 0.02 2 1490 139 139 GLU HG2 H 2.317 0.02 2 1491 139 139 GLU HG3 H 2.254 0.02 2 1492 139 139 GLU C C 180.134 0.30 1 1493 139 139 GLU CA C 60.260 0.30 1 1494 139 139 GLU CB C 29.237 0.30 1 1495 139 139 GLU CG C 37.196 0.30 1 1496 139 139 GLU N N 118.317 0.30 1 1497 140 140 GLU H H 8.648 0.02 1 1498 140 140 GLU HA H 3.840 0.02 1 1499 140 140 GLU HB2 H 2.324 0.02 2 1500 140 140 GLU HB3 H 2.324 0.02 2 1501 140 140 GLU HG2 H 2.332 0.02 2 1502 140 140 GLU HG3 H 2.844 0.02 2 1503 140 140 GLU C C 179.096 0.30 1 1504 140 140 GLU CA C 58.772 0.30 1 1505 140 140 GLU CB C 29.322 0.30 1 1506 140 140 GLU CG C 37.181 0.30 1 1507 140 140 GLU N N 120.054 0.30 1 1508 141 141 PHE H H 8.437 0.02 1 1509 141 141 PHE HA H 3.501 0.02 1 1510 141 141 PHE HB2 H 2.936 0.02 2 1511 141 141 PHE HB3 H 3.279 0.02 2 1512 141 141 PHE HD1 H 6.636 0.02 3 1513 141 141 PHE HD2 H 6.625 0.02 3 1514 141 141 PHE HE1 H 7.072 0.02 3 1515 141 141 PHE HE2 H 7.262 0.02 3 1516 141 141 PHE C C 176.643 0.30 1 1517 141 141 PHE CA C 61.871 0.30 1 1518 141 141 PHE CB C 40.222 0.30 1 1519 141 141 PHE CD1 C 132.386 0.30 1 1520 141 141 PHE CD2 C 132.386 0.30 1 1521 141 141 PHE CE2 C 132.218 0.30 1 1522 141 141 PHE N N 123.594 0.30 1 1523 142 142 VAL H H 8.569 0.02 1 1524 142 142 VAL HA H 3.098 0.02 1 1525 142 142 VAL HB H 1.774 0.02 1 1526 142 142 VAL HG1 H 0.456 0.02 2 1527 142 142 VAL HG2 H 0.703 0.02 2 1528 142 142 VAL C C 179.399 0.30 1 1529 142 142 VAL CA C 66.938 0.30 1 1530 142 142 VAL CB C 31.505 0.30 1 1531 142 142 VAL CG1 C 23.061 0.30 2 1532 142 142 VAL CG2 C 21.412 0.30 2 1533 142 142 VAL N N 118.806 0.30 1 1534 143 143 GLN H H 7.698 0.02 1 1535 143 143 GLN HA H 3.815 0.02 1 1536 143 143 GLN HB2 H 2.045 0.02 2 1537 143 143 GLN HB3 H 2.047 0.02 2 1538 143 143 GLN HG2 H 2.377 0.02 2 1539 143 143 GLN HG3 H 2.368 0.02 2 1540 143 143 GLN HE21 H 7.368 0.02 1 1541 143 143 GLN HE22 H 6.692 0.02 1 1542 143 143 GLN C C 177.741 0.30 1 1543 143 143 GLN CA C 58.780 0.30 1 1544 143 143 GLN CB C 28.107 0.30 1 1545 143 143 GLN CG C 34.210 0.30 1 1546 143 143 GLN CD C 178.200 0.30 1 1547 143 143 GLN N N 119.311 0.30 1 1548 143 143 GLN NE2 N 111.679 0.30 1 1549 144 144 MET H H 7.270 0.02 1 1550 144 144 MET HA H 3.927 0.02 1 1551 144 144 MET HB2 H 1.662 0.02 2 1552 144 144 MET HB3 H 1.792 0.02 2 1553 144 144 MET HG2 H 1.761 0.02 2 1554 144 144 MET HG3 H 1.654 0.02 2 1555 144 144 MET HE H 1.109 0.02 1 1556 144 144 MET C C 177.525 0.30 1 1557 144 144 MET CA C 57.092 0.30 1 1558 144 144 MET CB C 30.655 0.30 1 1559 144 144 MET CG C 30.936 0.30 1 1560 144 144 MET CE C 16.311 0.30 1 1561 144 144 MET N N 117.459 0.30 1 1562 145 145 MET H H 7.659 0.02 1 1563 145 145 MET HA H 3.971 0.02 1 1564 145 145 MET HB2 H 1.903 0.02 2 1565 145 145 MET HB3 H 1.640 0.02 2 1566 145 145 MET HG2 H 1.868 0.02 2 1567 145 145 MET HG3 H 1.868 0.02 2 1568 145 145 MET HE H 1.821 0.02 1 1569 145 145 MET C C 177.732 0.30 1 1570 145 145 MET CA C 56.637 0.30 1 1571 145 145 MET CB C 32.346 0.30 1 1572 145 145 MET CG C 32.409 0.30 1 1573 145 145 MET CE C 17.155 0.30 1 1574 145 145 MET N N 115.736 0.30 1 1575 146 146 THR H H 7.643 0.02 1 1576 146 146 THR HA H 4.271 0.02 1 1577 146 146 THR HB H 4.253 0.02 1 1578 146 146 THR HG2 H 1.131 0.02 1 1579 146 146 THR C C 174.381 0.30 1 1580 146 146 THR CA C 61.969 0.30 1 1581 146 146 THR CB C 70.493 0.30 1 1582 146 146 THR CG2 C 21.418 0.30 1 1583 146 146 THR N N 108.469 0.30 1 1584 147 147 ALA H H 7.457 0.02 1 1585 147 147 ALA HA H 4.256 0.02 1 1586 147 147 ALA HB H 1.421 0.02 1 1587 147 147 ALA C C 176.925 0.30 1 1588 147 147 ALA CA C 53.057 0.30 1 1589 147 147 ALA CB C 19.197 0.30 1 1590 147 147 ALA N N 126.664 0.30 1 1591 148 148 LYS H H 7.990 0.02 1 1592 148 148 LYS HA H 4.091 0.02 1 1593 148 148 LYS HB2 H 1.679 0.02 2 1594 148 148 LYS HB3 H 1.800 0.02 2 1595 148 148 LYS HG2 H 1.410 0.02 2 1596 148 148 LYS HG3 H 1.410 0.02 2 1597 148 148 LYS HD2 H 1.669 0.02 2 1598 148 148 LYS HD3 H 1.669 0.02 2 1599 148 148 LYS HE2 H 2.978 0.02 2 1600 148 148 LYS HE3 H 2.988 0.02 2 1601 148 148 LYS C C 181.527 0.30 1 1602 148 148 LYS CA C 57.844 0.30 1 1603 148 148 LYS CB C 33.678 0.30 1 1604 148 148 LYS CG C 24.748 0.30 1 1605 148 148 LYS CD C 29.155 0.30 1 1606 148 148 LYS CE C 42.186 0.30 1 1607 148 148 LYS N N 126.924 0.30 1 stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 $software_3 $software_5 stop_ loop_ _Experiment_label '3D HNCO' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_2 $sample_4 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 4.465 0.02 1 2 75 2 PRO HB2 H 2.324 0.02 2 3 75 2 PRO HG2 H 2.036 0.02 2 4 75 2 PRO HD2 H 3.752 0.02 2 5 75 2 PRO C C 176.595 0.30 1 6 75 2 PRO CA C 63.355 0.30 1 7 75 2 PRO CB C 31.999 0.30 1 8 75 2 PRO CG C 27.513 0.30 1 9 75 2 PRO CD C 50.605 0.30 1 10 76 3 ALA H H 8.358 0.02 1 11 76 3 ALA HA H 4.242 0.02 1 12 76 3 ALA HB H 1.366 0.02 1 13 76 3 ALA C C 177.623 0.30 1 14 76 3 ALA CA C 52.801 0.30 1 15 76 3 ALA CB C 19.083 0.30 1 16 76 3 ALA N N 123.696 0.30 1 17 77 4 ASN H H 7.853 0.02 1 18 77 4 ASN HA H 4.670 0.02 1 19 77 4 ASN HB2 H 2.767 0.02 1 20 77 4 ASN HD21 H 7.555 0.02 1 21 77 4 ASN HD22 H 6.867 0.02 1 22 77 4 ASN C C 175.067 0.30 1 23 77 4 ASN CA C 53.265 0.30 1 24 77 4 ASN CB C 38.948 0.30 1 25 77 4 ASN N N 123.316 0.30 1 26 77 4 ASN ND2 N 112.708 0.30 1 27 78 5 SER H H 8.010 0.02 1 28 78 5 SER HA H 4.347 0.02 1 29 78 5 SER HB2 H 3.796 0.02 2 30 78 5 SER C C 174.019 0.30 1 31 78 5 SER CA C 58.611 0.30 1 32 78 5 SER CB C 63.457 0.30 1 33 78 5 SER N N 115.394 0.30 1 34 79 6 PHE H H 8.210 0.02 1 35 79 6 PHE HA H 4.322 0.02 1 36 79 6 PHE HB2 H 3.065 0.02 2 37 79 6 PHE HD1 H 7.185 0.02 3 38 79 6 PHE HD2 H 7.194 0.02 3 39 79 6 PHE CA C 62.998 0.30 1 40 79 6 PHE CB C 39.603 0.30 1 41 79 6 PHE CD1 C 131.647 0.30 1 42 79 6 PHE CD2 C 131.829 0.30 1 43 79 6 PHE N N 121.620 0.30 1 44 80 7 HIS H H 8.064 0.02 1 45 80 7 HIS HA H 4.627 0.02 1 46 80 7 HIS HB2 H 2.967 0.02 2 47 80 7 HIS HD2 H 7.189 0.02 1 48 80 7 HIS C C 176.856 0.30 1 49 80 7 HIS CA C 57.454 0.30 1 50 80 7 HIS CB C 29.812 0.30 1 51 80 7 HIS CD2 C 120.640 0.30 1 52 80 7 HIS N N 119.864 0.30 1 53 81 8 PHE H H 8.994 0.02 1 54 81 8 PHE HA H 4.486 0.02 1 55 81 8 PHE HB2 H 3.351 0.02 2 56 81 8 PHE HD1 H 7.280 0.02 3 57 81 8 PHE HD2 H 7.215 0.02 3 58 81 8 PHE C C 176.462 0.30 1 59 81 8 PHE CA C 60.171 0.30 1 60 81 8 PHE CB C 38.757 0.30 1 61 81 8 PHE CD1 C 131.459 0.30 1 62 81 8 PHE CD2 C 131.501 0.30 1 63 81 8 PHE N N 119.724 0.30 1 64 82 9 LYS H H 7.902 0.02 1 65 82 9 LYS HA H 4.183 0.02 1 66 82 9 LYS HB2 H 1.775 0.02 2 67 82 9 LYS HG2 H 1.404 0.02 2 68 82 9 LYS HD2 H 1.652 0.02 2 69 82 9 LYS HE2 H 2.922 0.02 2 70 82 9 LYS C C 178.634 0.30 1 71 82 9 LYS CA C 60.457 0.30 1 72 82 9 LYS CB C 32.472 0.30 1 73 82 9 LYS CG C 25.196 0.30 1 74 82 9 LYS CD C 29.407 0.30 1 75 82 9 LYS CE C 42.218 0.30 1 76 82 9 LYS N N 122.208 0.30 1 77 83 10 GLU H H 8.110 0.02 1 78 83 10 GLU HA H 3.968 0.02 1 79 83 10 GLU HB2 H 1.965 0.02 2 80 83 10 GLU HG2 H 2.217 0.02 2 81 83 10 GLU C C 178.351 0.30 1 82 83 10 GLU CA C 58.881 0.30 1 83 83 10 GLU CB C 29.013 0.30 1 84 83 10 GLU CG C 36.566 0.30 1 85 83 10 GLU N N 117.513 0.30 1 86 84 11 ALA H H 7.782 0.02 1 87 84 11 ALA HA H 4.184 0.02 1 88 84 11 ALA HB H 1.484 0.02 1 89 84 11 ALA C C 181.068 0.30 1 90 84 11 ALA CA C 55.800 0.30 1 91 84 11 ALA CB C 18.664 0.30 1 92 84 11 ALA N N 122.478 0.30 1 93 85 12 TRP H H 7.997 0.02 1 94 85 12 TRP HA H 4.136 0.02 1 95 85 12 TRP HB2 H 3.410 0.02 2 96 85 12 TRP HD1 H 7.333 0.02 1 97 85 12 TRP HE1 H 10.527 0.02 1 98 85 12 TRP HE3 H 7.194 0.02 1 99 85 12 TRP HZ2 H 7.025 0.02 1 100 85 12 TRP HZ3 H 6.753 0.02 1 101 85 12 TRP HH2 H 6.961 0.02 1 102 85 12 TRP C C 178.377 0.30 1 103 85 12 TRP CA C 61.015 0.30 1 104 85 12 TRP CB C 29.923 0.30 1 105 85 12 TRP CD1 C 128.720 0.30 1 106 85 12 TRP CE3 C 120.654 0.30 1 107 85 12 TRP CZ2 C 113.995 0.30 1 108 85 12 TRP CZ3 C 123.421 0.30 1 109 85 12 TRP CH2 C 123.892 0.30 1 110 85 12 TRP N N 118.362 0.30 1 111 85 12 TRP NE1 N 129.222 0.30 1 112 86 13 LYS H H 7.941 0.02 1 113 86 13 LYS HA H 3.939 0.02 1 114 86 13 LYS HB2 H 1.886 0.02 2 115 86 13 LYS HG2 H 1.663 0.02 2 116 86 13 LYS HD2 H 1.653 0.02 2 117 86 13 LYS HE2 H 2.924 0.02 2 118 86 13 LYS C C 179.210 0.30 1 119 86 13 LYS CA C 60.274 0.30 1 120 86 13 LYS CB C 32.398 0.30 1 121 86 13 LYS CG C 25.576 0.30 1 122 86 13 LYS CD C 29.402 0.30 1 123 86 13 LYS CE C 42.245 0.30 1 124 86 13 LYS N N 116.946 0.30 1 125 87 14 HIS H H 8.603 0.02 1 126 87 14 HIS HA H 4.395 0.02 1 127 87 14 HIS HB2 H 3.360 0.02 2 128 87 14 HIS HD2 H 7.190 0.02 1 129 87 14 HIS HE1 H 8.256 0.02 1 130 87 14 HIS C C 177.213 0.30 1 131 87 14 HIS CA C 59.127 0.30 1 132 87 14 HIS CB C 29.280 0.30 1 133 87 14 HIS CD2 C 120.493 0.30 1 134 87 14 HIS CE1 C 136.933 0.30 1 135 87 14 HIS N N 118.054 0.30 1 136 88 15 ALA H H 7.948 0.02 1 137 88 15 ALA HA H 4.079 0.02 1 138 88 15 ALA HB H 1.646 0.02 1 139 88 15 ALA C C 179.046 0.30 1 140 88 15 ALA CA C 55.332 0.30 1 141 88 15 ALA CB C 18.843 0.30 1 142 88 15 ALA N N 121.520 0.30 1 143 89 16 ILE H H 8.473 0.02 1 144 89 16 ILE HA H 3.712 0.02 1 145 89 16 ILE HB H 2.020 0.02 1 146 89 16 ILE HG12 H 2.251 0.02 2 147 89 16 ILE HG2 H 0.969 0.02 1 148 89 16 ILE HD1 H 0.703 0.02 1 149 89 16 ILE C C 177.810 0.30 1 150 89 16 ILE CA C 66.020 0.30 1 151 89 16 ILE CB C 38.429 0.30 1 152 89 16 ILE CG1 C 30.338 0.30 1 153 89 16 ILE CG2 C 17.611 0.30 1 154 89 16 ILE CD1 C 14.385 0.30 1 155 89 16 ILE N N 117.788 0.30 1 156 90 17 GLN H H 7.917 0.02 1 157 90 17 GLN HA H 3.968 0.02 1 158 90 17 GLN HB2 H 2.227 0.02 2 159 90 17 GLN HG2 H 2.530 0.02 2 160 90 17 GLN HE21 H 7.483 0.02 1 161 90 17 GLN HE22 H 6.881 0.02 1 162 90 17 GLN C C 178.566 0.30 1 163 90 17 GLN CA C 58.881 0.30 1 164 90 17 GLN CB C 28.486 0.30 1 165 90 17 GLN CG C 33.996 0.30 1 166 90 17 GLN N N 117.373 0.30 1 167 90 17 GLN NE2 N 111.482 0.30 1 168 91 18 LYS H H 7.799 0.02 1 169 91 18 LYS HA H 4.056 0.02 1 170 91 18 LYS HB2 H 1.852 0.02 2 171 91 18 LYS HG2 H 1.568 0.02 2 172 91 18 LYS HD2 H 1.651 0.02 2 173 91 18 LYS HE2 H 2.957 0.02 2 174 91 18 LYS C C 178.557 0.30 1 175 91 18 LYS CA C 58.587 0.30 1 176 91 18 LYS CB C 33.049 0.30 1 177 91 18 LYS CG C 25.506 0.30 1 178 91 18 LYS CD C 29.584 0.30 1 179 91 18 LYS CE C 42.304 0.30 1 180 91 18 LYS N N 118.066 0.30 1 181 92 19 ALA H H 8.250 0.02 1 182 92 19 ALA HA H 4.057 0.02 1 183 92 19 ALA HB H 1.479 0.02 1 184 92 19 ALA C C 178.732 0.30 1 185 92 19 ALA CA C 53.924 0.30 1 186 92 19 ALA CB C 19.007 0.30 1 187 92 19 ALA N N 121.056 0.30 1 188 93 20 LYS H H 7.696 0.02 1 189 93 20 LYS HA H 4.102 0.02 1 190 93 20 LYS HB2 H 1.736 0.02 2 191 93 20 LYS HG2 H 1.504 0.02 2 192 93 20 LYS HD2 H 1.652 0.02 2 193 93 20 LYS HE2 H 2.891 0.02 2 194 93 20 LYS C C 176.657 0.30 1 195 93 20 LYS CA C 57.531 0.30 1 196 93 20 LYS CB C 32.833 0.30 1 197 93 20 LYS CG C 24.924 0.30 1 198 93 20 LYS CD C 29.402 0.30 1 199 93 20 LYS CE C 42.252 0.30 1 200 93 20 LYS N N 115.786 0.30 1 201 94 21 HIS H H 7.751 0.02 1 202 94 21 HIS HA H 4.640 0.02 1 203 94 21 HIS HB2 H 3.309 0.02 2 204 94 21 HIS HD2 H 6.567 0.02 1 205 94 21 HIS C C 174.443 0.30 1 206 94 21 HIS CA C 55.531 0.30 1 207 94 21 HIS CB C 29.573 0.30 1 208 94 21 HIS CD2 C 119.873 0.30 1 209 94 21 HIS N N 117.139 0.30 1 210 95 22 MET H H 7.822 0.02 1 211 95 22 MET HA H 4.671 0.02 1 212 95 22 MET HB2 H 2.030 0.02 2 213 95 22 MET HG2 H 2.607 0.02 2 214 95 22 MET HE H 2.036 0.02 1 215 95 22 MET CA C 59.214 0.30 1 216 95 22 MET CB C 32.264 0.30 1 217 95 22 MET CG C 32.275 0.30 1 218 95 22 MET CE C 17.466 0.30 1 219 95 22 MET N N 121.094 0.30 1 220 96 23 PRO HA H 4.465 0.02 1 221 96 23 PRO HB2 H 2.325 0.02 2 222 96 23 PRO HG2 H 2.031 0.02 2 223 96 23 PRO HD2 H 3.654 0.02 2 224 96 23 PRO C C 175.904 0.30 1 225 96 23 PRO CA C 63.355 0.30 1 226 96 23 PRO CB C 32.269 0.30 1 227 96 23 PRO CG C 27.714 0.30 1 228 96 23 PRO CD C 50.714 0.30 1 229 97 24 ASP H H 8.085 0.02 1 230 97 24 ASP HA H 4.326 0.02 1 231 97 24 ASP HB2 H 2.482 0.02 2 232 97 24 ASP CA C 52.563 0.30 1 233 97 24 ASP CB C 41.192 0.30 1 234 97 24 ASP N N 120.137 0.30 1 235 98 25 PRO HA H 4.226 0.02 1 236 98 25 PRO HB2 H 1.955 0.02 2 237 98 25 PRO HG2 H 1.724 0.02 2 238 98 25 PRO HD2 H 3.682 0.02 2 239 98 25 PRO C C 176.156 0.30 1 240 98 25 PRO CA C 63.836 0.30 1 241 98 25 PRO CB C 31.745 0.30 1 242 98 25 PRO CG C 26.897 0.30 1 243 98 25 PRO CD C 50.420 0.30 1 244 99 26 TRP H H 7.823 0.02 1 245 99 26 TRP HA H 4.676 0.02 1 246 99 26 TRP HB2 H 3.360 0.02 2 247 99 26 TRP HD1 H 7.222 0.02 1 248 99 26 TRP HE1 H 10.025 0.02 1 249 99 26 TRP HZ2 H 7.188 0.02 1 250 99 26 TRP HZ3 H 6.952 0.02 1 251 99 26 TRP C C 174.966 0.30 1 252 99 26 TRP CA C 56.660 0.30 1 253 99 26 TRP CB C 29.548 0.30 1 254 99 26 TRP CD1 C 126.630 0.30 1 255 99 26 TRP CZ2 C 113.230 0.30 1 256 99 26 TRP CZ3 C 123.479 0.30 1 257 99 26 TRP N N 118.586 0.30 1 258 99 26 TRP NE1 N 129.136 0.30 1 259 100 27 ALA H H 7.291 0.02 1 260 100 27 ALA HA H 4.057 0.02 1 261 100 27 ALA HB H 1.298 0.02 1 262 100 27 ALA CA C 53.924 0.30 1 263 100 27 ALA CB C 20.279 0.30 1 264 100 27 ALA N N 129.264 0.30 1 stop_ save_