data_34281 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the hazel allergen Cor a 1.0401 ; _BMRB_accession_number 34281 _BMRB_flat_file_name bmr34281.str _Entry_type original _Submission_date 2018-06-07 _Accession_date 2018-06-07 _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 Jacob T. P. . 2 Schweimer K. . . 3 'Seutter von Loetzen' C. . . 4 Woehrl B. M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 738 "13C chemical shifts" 572 "15N chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-06 update BMRB 'update entry citation' 2019-06-13 original author 'original release' stop_ _Original_release_date 2019-06-10 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Identification of a natural ligand of the hazel allergen Cor a 1. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31213622 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jacob Thessa . . 2 'von Loetzen' 'Christian Seutter' S. . 3 Reuter Andreas . . 4 Lacher Ulrike . . 5 Schiller Dirk . . 6 Schobert Rainer . . 7 Mahler Vera . . 8 Vieths Stefan . . 9 Rosch Paul . . 10 Schweimer Kristian . . 11 Wohrl Birgitta M. . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific reports' _Journal_volume 9 _Journal_issue 1 _Journal_ISSN 2045-2322 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8714 _Page_last 8714 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Major allergen Cor a 1.0401' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 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 entity_1 _Molecular_mass 17606.072 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 161 _Mol_residue_sequence ; MGVFCYEDEATSVIPPARLF KSFVLDADNLIPKVAPQHFT SAENLEGNGGPGTIKKITFA EGNEFKYMKHKVEEIDHANF KYCYSIIEGGPLGHTLEKIS YEIKMAAAPHGGGSILKITS KYHTKGNASINEEEIKAGKE KAAGLFKAVEAYLLAHPDAY C ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 VAL 4 PHE 5 CYS 6 TYR 7 GLU 8 ASP 9 GLU 10 ALA 11 THR 12 SER 13 VAL 14 ILE 15 PRO 16 PRO 17 ALA 18 ARG 19 LEU 20 PHE 21 LYS 22 SER 23 PHE 24 VAL 25 LEU 26 ASP 27 ALA 28 ASP 29 ASN 30 LEU 31 ILE 32 PRO 33 LYS 34 VAL 35 ALA 36 PRO 37 GLN 38 HIS 39 PHE 40 THR 41 SER 42 ALA 43 GLU 44 ASN 45 LEU 46 GLU 47 GLY 48 ASN 49 GLY 50 GLY 51 PRO 52 GLY 53 THR 54 ILE 55 LYS 56 LYS 57 ILE 58 THR 59 PHE 60 ALA 61 GLU 62 GLY 63 ASN 64 GLU 65 PHE 66 LYS 67 TYR 68 MET 69 LYS 70 HIS 71 LYS 72 VAL 73 GLU 74 GLU 75 ILE 76 ASP 77 HIS 78 ALA 79 ASN 80 PHE 81 LYS 82 TYR 83 CYS 84 TYR 85 SER 86 ILE 87 ILE 88 GLU 89 GLY 90 GLY 91 PRO 92 LEU 93 GLY 94 HIS 95 THR 96 LEU 97 GLU 98 LYS 99 ILE 100 SER 101 TYR 102 GLU 103 ILE 104 LYS 105 MET 106 ALA 107 ALA 108 ALA 109 PRO 110 HIS 111 GLY 112 GLY 113 GLY 114 SER 115 ILE 116 LEU 117 LYS 118 ILE 119 THR 120 SER 121 LYS 122 TYR 123 HIS 124 THR 125 LYS 126 GLY 127 ASN 128 ALA 129 SER 130 ILE 131 ASN 132 GLU 133 GLU 134 GLU 135 ILE 136 LYS 137 ALA 138 GLY 139 LYS 140 GLU 141 LYS 142 ALA 143 ALA 144 GLY 145 LEU 146 PHE 147 LYS 148 ALA 149 VAL 150 GLU 151 ALA 152 TYR 153 LEU 154 LEU 155 ALA 156 HIS 157 PRO 158 ASP 159 ALA 160 TYR 161 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 'European hazel' 13451 Eukaryota Viridiplantae Corylus avellana CORA1.0401 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.6 mM [U-13C; U-15N] Cor a 1.0401, 2 mM DTT, 10 mM sodium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.6 mM '[U-13C; U-15N]' DTT 2 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Xplor-NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 1000 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _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_(H)NNH_NOESY_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)NNH NOESY HSQC' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_(H)CCH-NOESY_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-NOESY HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . 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 DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 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 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 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 GLY HA2 H 4.08 0.03 2 2 2 2 GLY HA3 H 3.93 0.03 2 3 2 2 GLY C C 172.56 0.20 1 4 2 2 GLY CA C 44.98 0.20 1 5 3 3 VAL H H 7.74 0.03 1 6 3 3 VAL HA H 4.92 0.03 1 7 3 3 VAL HB H 1.62 0.03 1 8 3 3 VAL HG1 H 0.37 0.03 2 9 3 3 VAL HG2 H 0.50 0.03 2 10 3 3 VAL C C 174.38 0.20 1 11 3 3 VAL CA C 61.22 0.20 1 12 3 3 VAL CB C 33.65 0.20 1 13 3 3 VAL CG1 C 20.61 0.20 2 14 3 3 VAL CG2 C 20.61 0.20 2 15 3 3 VAL N N 120.59 0.20 1 16 4 4 PHE H H 8.79 0.03 1 17 4 4 PHE HA H 4.61 0.03 1 18 4 4 PHE HB2 H 3.22 0.03 2 19 4 4 PHE HB3 H 2.86 0.03 2 20 4 4 PHE HD1 H 7.25 0.03 1 21 4 4 PHE HD2 H 7.25 0.03 1 22 4 4 PHE HE1 H 7.37 0.03 1 23 4 4 PHE HE2 H 7.37 0.03 1 24 4 4 PHE C C 173.89 0.20 1 25 4 4 PHE CA C 56.80 0.20 1 26 4 4 PHE CB C 41.78 0.20 1 27 4 4 PHE CD1 C 132.60 0.20 1 28 4 4 PHE CE1 C 131.28 0.20 1 29 4 4 PHE N N 127.57 0.20 1 30 5 5 CYS H H 8.64 0.03 1 31 5 5 CYS HA H 5.60 0.03 1 32 5 5 CYS HB2 H 2.77 0.03 2 33 5 5 CYS HB3 H 2.99 0.03 2 34 5 5 CYS C C 172.51 0.20 1 35 5 5 CYS CA C 55.56 0.20 1 36 5 5 CYS CB C 42.49 0.20 1 37 5 5 CYS N N 124.17 0.20 1 38 6 6 TYR H H 9.30 0.03 1 39 6 6 TYR HA H 4.77 0.03 1 40 6 6 TYR HB2 H 2.93 0.03 2 41 6 6 TYR HB3 H 3.15 0.03 2 42 6 6 TYR HD1 H 7.17 0.03 1 43 6 6 TYR HD2 H 7.17 0.03 1 44 6 6 TYR HE1 H 6.57 0.03 1 45 6 6 TYR HE2 H 6.57 0.03 1 46 6 6 TYR C C 173.82 0.20 1 47 6 6 TYR CA C 57.86 0.20 1 48 6 6 TYR CB C 41.95 0.20 1 49 6 6 TYR CD1 C 133.31 0.20 1 50 6 6 TYR CE1 C 118.27 0.20 1 51 6 6 TYR N N 126.11 0.20 1 52 7 7 GLU H H 8.70 0.03 1 53 7 7 GLU HA H 5.31 0.03 1 54 7 7 GLU HB2 H 1.99 0.03 2 55 7 7 GLU HB3 H 1.92 0.03 2 56 7 7 GLU HG2 H 2.30 0.03 2 57 7 7 GLU HG3 H 2.22 0.03 2 58 7 7 GLU C C 174.96 0.20 1 59 7 7 GLU CA C 55.19 0.20 1 60 7 7 GLU CB C 33.32 0.20 1 61 7 7 GLU CG C 36.80 0.20 1 62 7 7 GLU N N 121.24 0.20 1 63 8 8 ASP H H 8.93 0.03 1 64 8 8 ASP HA H 5.18 0.03 1 65 8 8 ASP HB2 H 2.65 0.03 2 66 8 8 ASP HB3 H 2.53 0.03 2 67 8 8 ASP CA C 53.44 0.20 1 68 8 8 ASP CB C 45.73 0.20 1 69 8 8 ASP N N 122.86 0.20 1 70 9 9 GLU HA H 5.07 0.03 1 71 9 9 GLU HB2 H 1.75 0.03 2 72 9 9 GLU HB3 H 1.92 0.03 2 73 9 9 GLU HG2 H 1.99 0.03 2 74 9 9 GLU HG3 H 1.93 0.03 2 75 9 9 GLU C C 174.95 0.20 1 76 9 9 GLU CA C 54.78 0.20 1 77 9 9 GLU CB C 33.92 0.20 1 78 9 9 GLU CG C 37.19 0.20 1 79 10 10 ALA H H 8.99 0.03 1 80 10 10 ALA HA H 4.82 0.03 1 81 10 10 ALA HB H 1.20 0.03 1 82 10 10 ALA C C 175.49 0.20 1 83 10 10 ALA CA C 50.80 0.20 1 84 10 10 ALA CB C 22.58 0.20 1 85 10 10 ALA N N 126.14 0.20 1 86 11 11 THR H H 8.37 0.03 1 87 11 11 THR HA H 5.02 0.03 1 88 11 11 THR HB H 4.29 0.03 1 89 11 11 THR HG2 H 1.21 0.03 1 90 11 11 THR C C 173.38 0.20 1 91 11 11 THR CA C 60.10 0.20 1 92 11 11 THR CB C 71.62 0.20 1 93 11 11 THR CG2 C 22.00 0.20 1 94 11 11 THR N N 110.57 0.20 1 95 12 12 SER H H 8.35 0.03 1 96 12 12 SER HA H 5.09 0.03 1 97 12 12 SER HB2 H 3.37 0.03 2 98 12 12 SER HB3 H 3.79 0.03 2 99 12 12 SER C C 175.37 0.20 1 100 12 12 SER CA C 56.04 0.20 1 101 12 12 SER CB C 66.02 0.20 1 102 12 12 SER N N 112.85 0.20 1 103 13 13 VAL H H 8.26 0.03 1 104 13 13 VAL HA H 4.36 0.03 1 105 13 13 VAL HB H 2.42 0.03 1 106 13 13 VAL HG1 H 1.04 0.03 2 107 13 13 VAL HG2 H 0.93 0.03 2 108 13 13 VAL C C 175.88 0.20 1 109 13 13 VAL CA C 62.76 0.20 1 110 13 13 VAL CB C 31.56 0.20 1 111 13 13 VAL CG1 C 21.37 0.20 2 112 13 13 VAL CG2 C 18.89 0.20 2 113 13 13 VAL N N 120.87 0.20 1 114 14 14 ILE H H 8.53 0.03 1 115 14 14 ILE HA H 4.41 0.03 1 116 14 14 ILE HB H 2.08 0.03 1 117 14 14 ILE HG12 H 1.54 0.03 2 118 14 14 ILE HG13 H 1.33 0.03 2 119 14 14 ILE HG2 H 1.14 0.03 1 120 14 14 ILE HD1 H 0.77 0.03 1 121 14 14 ILE CA C 56.87 0.20 1 122 14 14 ILE CB C 37.07 0.20 1 123 14 14 ILE CG1 C 27.13 0.20 1 124 14 14 ILE CG2 C 16.76 0.20 1 125 14 14 ILE CD1 C 10.63 0.20 1 126 14 14 ILE N N 125.19 0.20 1 127 16 16 PRO HA H 3.91 0.03 1 128 16 16 PRO HB2 H 1.01 0.03 2 129 16 16 PRO HB3 H 1.46 0.03 2 130 16 16 PRO HG2 H 1.67 0.03 2 131 16 16 PRO HG3 H 1.83 0.03 2 132 16 16 PRO HD2 H 3.65 0.03 2 133 16 16 PRO HD3 H 3.59 0.03 2 134 16 16 PRO C C 177.55 0.20 1 135 16 16 PRO CA C 65.75 0.20 1 136 16 16 PRO CB C 30.79 0.20 1 137 16 16 PRO CG C 27.03 0.20 1 138 16 16 PRO CD C 50.01 0.20 1 139 17 17 ALA H H 8.26 0.03 1 140 17 17 ALA HA H 3.83 0.03 1 141 17 17 ALA HB H 1.53 0.03 1 142 17 17 ALA C C 180.17 0.20 1 143 17 17 ALA CA C 55.77 0.20 1 144 17 17 ALA CB C 18.16 0.20 1 145 17 17 ALA N N 117.85 0.20 1 146 18 18 ARG H H 6.81 0.03 1 147 18 18 ARG HA H 4.20 0.03 1 148 18 18 ARG HB2 H 1.68 0.03 2 149 18 18 ARG HB3 H 1.88 0.03 2 150 18 18 ARG HG2 H 2.03 0.03 2 151 18 18 ARG HG3 H 1.37 0.03 2 152 18 18 ARG HD3 H 3.25 0.03 2 153 18 18 ARG C C 179.06 0.20 1 154 18 18 ARG CA C 58.97 0.20 1 155 18 18 ARG CB C 30.25 0.20 1 156 18 18 ARG CG C 28.80 0.20 1 157 18 18 ARG CD C 44.37 0.20 1 158 18 18 ARG N N 116.11 0.20 1 159 19 19 LEU H H 7.67 0.03 1 160 19 19 LEU HA H 3.86 0.03 1 161 19 19 LEU HB2 H 1.59 0.03 2 162 19 19 LEU HB3 H 1.59 0.03 2 163 19 19 LEU HG H 1.51 0.03 1 164 19 19 LEU HD1 H 0.86 0.03 2 165 19 19 LEU HD2 H 0.80 0.03 2 166 19 19 LEU C C 177.90 0.20 1 167 19 19 LEU CA C 57.08 0.20 1 168 19 19 LEU CB C 42.68 0.20 1 169 19 19 LEU CG C 26.75 0.20 1 170 19 19 LEU CD1 C 24.05 0.20 2 171 19 19 LEU CD2 C 24.05 0.20 2 172 19 19 LEU N N 121.05 0.20 1 173 20 20 PHE H H 9.17 0.03 1 174 20 20 PHE HA H 3.89 0.03 1 175 20 20 PHE HB2 H 3.32 0.03 2 176 20 20 PHE HB3 H 2.96 0.03 2 177 20 20 PHE HD1 H 7.29 0.03 1 178 20 20 PHE HD2 H 7.29 0.03 1 179 20 20 PHE C C 178.06 0.20 1 180 20 20 PHE CA C 62.89 0.20 1 181 20 20 PHE CB C 40.05 0.20 1 182 20 20 PHE CD1 C 131.60 0.20 1 183 20 20 PHE N N 120.05 0.20 1 184 21 21 LYS H H 7.92 0.03 1 185 21 21 LYS HA H 3.86 0.03 1 186 21 21 LYS HB2 H 2.10 0.03 2 187 21 21 LYS HB3 H 2.02 0.03 2 188 21 21 LYS HG2 H 1.82 0.03 2 189 21 21 LYS HG3 H 1.76 0.03 2 190 21 21 LYS HD3 H 1.82 0.03 2 191 21 21 LYS HE2 H 3.04 0.03 2 192 21 21 LYS C C 174.86 0.20 1 193 21 21 LYS CA C 59.45 0.20 1 194 21 21 LYS CB C 33.39 0.20 1 195 21 21 LYS CG C 26.00 0.20 1 196 21 21 LYS CD C 29.73 0.20 1 197 21 21 LYS CE C 42.04 0.20 1 198 21 21 LYS N N 116.20 0.20 1 199 22 22 SER H H 6.99 0.03 1 200 22 22 SER HA H 3.29 0.03 1 201 22 22 SER HB2 H 2.50 0.03 2 202 22 22 SER HB3 H 2.85 0.03 2 203 22 22 SER C C 173.11 0.20 1 204 22 22 SER CA C 57.87 0.20 1 205 22 22 SER CB C 62.86 0.20 1 206 22 22 SER N N 110.33 0.20 1 207 23 23 PHE H H 8.32 0.03 1 208 23 23 PHE HA H 4.48 0.03 1 209 23 23 PHE HB2 H 3.00 0.03 2 210 23 23 PHE HB3 H 2.92 0.03 2 211 23 23 PHE HD1 H 6.88 0.03 1 212 23 23 PHE HD2 H 6.88 0.03 1 213 23 23 PHE HE1 H 6.99 0.03 1 214 23 23 PHE HE2 H 6.99 0.03 1 215 23 23 PHE CA C 59.77 0.20 1 216 23 23 PHE CB C 40.40 0.20 1 217 23 23 PHE CD1 C 131.14 0.20 1 218 23 23 PHE CE1 C 129.60 0.20 1 219 23 23 PHE N N 119.94 0.20 1 220 24 24 VAL H H 6.59 0.03 1 221 24 24 VAL HA H 3.38 0.03 1 222 24 24 VAL HB H 1.41 0.03 1 223 24 24 VAL HG1 H -0.39 0.03 2 224 24 24 VAL HG2 H 0.52 0.03 2 225 24 24 VAL C C 178.42 0.20 1 226 24 24 VAL CA C 63.66 0.20 1 227 24 24 VAL CB C 30.30 0.20 1 228 24 24 VAL CG1 C 19.79 0.20 2 229 24 24 VAL CG2 C 21.32 0.20 2 230 24 24 VAL N N 109.74 0.20 1 231 25 25 LEU H H 7.62 0.03 1 232 25 25 LEU HA H 3.75 0.03 1 233 25 25 LEU HB2 H 1.48 0.03 2 234 25 25 LEU HB3 H 1.99 0.03 2 235 25 25 LEU HG H 1.12 0.03 1 236 25 25 LEU HD1 H 0.69 0.03 2 237 25 25 LEU HD2 H 1.08 0.03 2 238 25 25 LEU C C 177.86 0.20 1 239 25 25 LEU CA C 57.37 0.20 1 240 25 25 LEU CB C 40.29 0.20 1 241 25 25 LEU CG C 26.10 0.20 1 242 25 25 LEU CD1 C 21.72 0.20 2 243 25 25 LEU CD2 C 26.10 0.20 2 244 25 25 LEU N N 114.64 0.20 1 245 26 26 ASP H H 7.13 0.03 1 246 26 26 ASP HA H 5.52 0.03 1 247 26 26 ASP HB2 H 2.62 0.03 2 248 26 26 ASP HB3 H 2.87 0.03 2 249 26 26 ASP C C 176.96 0.20 1 250 26 26 ASP CA C 52.64 0.20 1 251 26 26 ASP CB C 43.13 0.20 1 252 26 26 ASP N N 117.70 0.20 1 253 27 27 ALA H H 6.52 0.03 1 254 27 27 ALA HA H 3.50 0.03 1 255 27 27 ALA HB H 1.21 0.03 1 256 27 27 ALA C C 178.33 0.20 1 257 27 27 ALA CA C 56.38 0.20 1 258 27 27 ALA CB C 19.06 0.20 1 259 27 27 ALA N N 123.00 0.20 1 260 28 28 ASP H H 8.13 0.03 1 261 28 28 ASP HA H 4.05 0.03 1 262 28 28 ASP HB2 H 2.42 0.03 2 263 28 28 ASP HB3 H 2.55 0.03 2 264 28 28 ASP C C 176.34 0.20 1 265 28 28 ASP CA C 57.10 0.20 1 266 28 28 ASP CB C 40.09 0.20 1 267 28 28 ASP N N 113.25 0.20 1 268 29 29 ASN H H 7.14 0.03 1 269 29 29 ASN HA H 4.72 0.03 1 270 29 29 ASN HB2 H 2.72 0.03 2 271 29 29 ASN HB3 H 2.63 0.03 2 272 29 29 ASN CA C 53.70 0.20 1 273 29 29 ASN CB C 40.40 0.20 1 274 29 29 ASN N N 111.62 0.20 1 275 30 30 LEU H H 8.45 0.03 1 276 30 30 LEU HA H 3.98 0.03 1 277 30 30 LEU HB2 H 1.30 0.03 2 278 30 30 LEU HB3 H 1.52 0.03 2 279 30 30 LEU HG H 1.11 0.03 1 280 30 30 LEU HD1 H 0.54 0.03 2 281 30 30 LEU HD2 H 0.46 0.03 2 282 30 30 LEU CA C 57.40 0.20 1 283 30 30 LEU CB C 42.93 0.20 1 284 30 30 LEU CG C 26.46 0.20 1 285 30 30 LEU CD1 C 26.46 0.20 2 286 30 30 LEU CD2 C 22.66 0.20 2 287 30 30 LEU N N 120.91 0.20 1 288 31 31 ILE H H 8.30 0.03 1 289 31 31 ILE HA H 3.44 0.03 1 290 31 31 ILE HB H 1.61 0.03 1 291 31 31 ILE HG12 H 1.00 0.03 2 292 31 31 ILE HG13 H 1.36 0.03 2 293 31 31 ILE HG2 H 0.29 0.03 1 294 31 31 ILE HD1 H 0.59 0.03 1 295 31 31 ILE CA C 66.69 0.20 1 296 31 31 ILE CB C 33.22 0.20 1 297 31 31 ILE CG1 C 29.53 0.20 1 298 31 31 ILE CG2 C 17.71 0.20 1 299 31 31 ILE CD1 C 11.85 0.20 1 300 31 31 ILE N N 117.95 0.20 1 301 32 32 PRO HA H 4.26 0.03 1 302 32 32 PRO HB2 H 2.43 0.03 2 303 32 32 PRO HB3 H 1.58 0.03 2 304 32 32 PRO HG2 H 1.47 0.03 2 305 32 32 PRO HG3 H 2.03 0.03 2 306 32 32 PRO HD2 H 2.98 0.03 2 307 32 32 PRO HD3 H 3.19 0.03 2 308 32 32 PRO C C 177.45 0.20 1 309 32 32 PRO CA C 65.59 0.20 1 310 32 32 PRO CB C 31.87 0.20 1 311 32 32 PRO CG C 28.33 0.20 1 312 32 32 PRO CD C 50.26 0.20 1 313 33 33 LYS H H 6.75 0.03 1 314 33 33 LYS HA H 4.13 0.03 1 315 33 33 LYS HB2 H 1.82 0.03 2 316 33 33 LYS HB3 H 1.75 0.03 2 317 33 33 LYS HG3 H 1.30 0.03 2 318 33 33 LYS HD2 H 1.49 0.03 2 319 33 33 LYS HD3 H 1.59 0.03 2 320 33 33 LYS HE3 H 2.90 0.03 2 321 33 33 LYS C C 178.09 0.20 1 322 33 33 LYS CA C 58.04 0.20 1 323 33 33 LYS CB C 33.07 0.20 1 324 33 33 LYS CG C 24.86 0.20 1 325 33 33 LYS CD C 29.32 0.20 1 326 33 33 LYS CE C 42.02 0.20 1 327 33 33 LYS N N 111.78 0.20 1 328 34 34 VAL H H 7.60 0.03 1 329 34 34 VAL HA H 4.20 0.03 1 330 34 34 VAL HB H 1.99 0.03 1 331 34 34 VAL HG1 H 0.65 0.03 2 332 34 34 VAL HG2 H 0.58 0.03 2 333 34 34 VAL CA C 61.89 0.20 1 334 34 34 VAL CB C 33.36 0.20 1 335 34 34 VAL CG1 C 21.95 0.20 2 336 34 34 VAL CG2 C 20.17 0.20 2 337 34 34 VAL N N 112.46 0.20 1 338 41 41 SER H H 7.81 0.03 1 339 41 41 SER HA H 4.70 0.03 1 340 41 41 SER HB2 H 3.86 0.03 2 341 41 41 SER HB3 H 3.86 0.03 2 342 41 41 SER C C 171.15 0.20 1 343 41 41 SER CA C 58.22 0.20 1 344 41 41 SER CB C 65.18 0.20 1 345 41 41 SER N N 113.10 0.20 1 346 42 42 ALA H H 8.68 0.03 1 347 42 42 ALA HA H 5.14 0.03 1 348 42 42 ALA HB H 1.03 0.03 1 349 42 42 ALA C C 175.46 0.20 1 350 42 42 ALA CA C 51.01 0.20 1 351 42 42 ALA CB C 23.18 0.20 1 352 42 42 ALA N N 124.50 0.20 1 353 43 43 GLU H H 8.34 0.03 1 354 43 43 GLU HA H 4.60 0.03 1 355 43 43 GLU HB2 H 1.90 0.03 2 356 43 43 GLU HB3 H 1.90 0.03 2 357 43 43 GLU HG3 H 2.04 0.03 2 358 43 43 GLU C C 174.86 0.20 1 359 43 43 GLU CA C 54.22 0.20 1 360 43 43 GLU CB C 33.94 0.20 1 361 43 43 GLU CG C 35.98 0.20 1 362 43 43 GLU N N 119.53 0.20 1 363 44 44 ASN H H 9.15 0.03 1 364 44 44 ASN HA H 4.84 0.03 1 365 44 44 ASN HB2 H 2.76 0.03 2 366 44 44 ASN HB3 H 2.44 0.03 2 367 44 44 ASN HD21 H 7.37 0.03 1 368 44 44 ASN HD22 H 6.78 0.03 1 369 44 44 ASN C C 175.15 0.20 1 370 44 44 ASN CA C 53.31 0.20 1 371 44 44 ASN CB C 37.34 0.20 1 372 44 44 ASN N N 123.83 0.20 1 373 45 45 LEU H H 9.34 0.03 1 374 45 45 LEU HA H 4.34 0.03 1 375 45 45 LEU HB3 H 1.62 0.03 2 376 45 45 LEU HG H 1.63 0.03 1 377 45 45 LEU HD1 H 0.85 0.03 2 378 45 45 LEU HD2 H 0.78 0.03 2 379 45 45 LEU C C 177.52 0.20 1 380 45 45 LEU CA C 56.19 0.20 1 381 45 45 LEU CB C 42.78 0.20 1 382 45 45 LEU CG C 26.94 0.20 1 383 45 45 LEU CD1 C 25.82 0.20 2 384 45 45 LEU CD2 C 22.37 0.20 2 385 45 45 LEU N N 127.19 0.20 1 386 46 46 GLU H H 7.71 0.03 1 387 46 46 GLU HA H 4.54 0.03 1 388 46 46 GLU HB2 H 1.92 0.03 2 389 46 46 GLU HB3 H 2.09 0.03 2 390 46 46 GLU HG2 H 2.16 0.03 2 391 46 46 GLU HG3 H 2.23 0.03 2 392 46 46 GLU C C 175.54 0.20 1 393 46 46 GLU CA C 55.74 0.20 1 394 46 46 GLU CB C 33.17 0.20 1 395 46 46 GLU CG C 36.07 0.20 1 396 46 46 GLU N N 116.33 0.20 1 397 47 47 GLY H H 8.51 0.03 1 398 47 47 GLY HA2 H 3.76 0.03 2 399 47 47 GLY HA3 H 4.60 0.03 2 400 47 47 GLY C C 173.54 0.20 1 401 47 47 GLY CA C 44.58 0.20 1 402 47 47 GLY N N 110.00 0.20 1 403 48 48 ASN H H 8.32 0.03 1 404 48 48 ASN HA H 4.97 0.03 1 405 48 48 ASN HB2 H 2.82 0.03 2 406 48 48 ASN HB3 H 3.01 0.03 2 407 48 48 ASN C C 176.02 0.20 1 408 48 48 ASN CA C 52.28 0.20 1 409 48 48 ASN CB C 39.60 0.20 1 410 48 48 ASN N N 114.27 0.20 1 411 49 49 GLY H H 8.80 0.03 1 412 49 49 GLY HA2 H 3.46 0.03 2 413 49 49 GLY HA3 H 4.77 0.03 2 414 49 49 GLY C C 174.78 0.20 1 415 49 49 GLY CA C 45.20 0.20 1 416 49 49 GLY N N 110.20 0.20 1 417 50 50 GLY H H 8.10 0.03 1 418 50 50 GLY HA2 H 4.48 0.03 2 419 50 50 GLY HA3 H 4.04 0.03 2 420 50 50 GLY CA C 44.07 0.20 1 421 50 50 GLY N N 106.06 0.20 1 422 51 51 PRO HA H 3.85 0.03 1 423 51 51 PRO HB2 H 1.98 0.03 2 424 51 51 PRO HB3 H 2.28 0.03 2 425 51 51 PRO HG2 H 1.81 0.03 2 426 51 51 PRO HG3 H 2.47 0.03 2 427 51 51 PRO HD2 H 3.74 0.03 2 428 51 51 PRO HD3 H 3.68 0.03 2 429 51 51 PRO C C 176.45 0.20 1 430 51 51 PRO CA C 64.87 0.20 1 431 51 51 PRO CB C 31.36 0.20 1 432 51 51 PRO CG C 28.95 0.20 1 433 51 51 PRO CD C 50.05 0.20 1 434 52 52 GLY H H 9.19 0.03 1 435 52 52 GLY HA2 H 3.51 0.03 2 436 52 52 GLY HA3 H 4.51 0.03 2 437 52 52 GLY C C 174.23 0.20 1 438 52 52 GLY CA C 44.74 0.20 1 439 52 52 GLY N N 114.59 0.20 1 440 53 53 THR H H 8.01 0.03 1 441 53 53 THR HA H 4.60 0.03 1 442 53 53 THR HB H 3.97 0.03 1 443 53 53 THR HG2 H 1.13 0.03 1 444 53 53 THR C C 173.36 0.20 1 445 53 53 THR CA C 64.55 0.20 1 446 53 53 THR CB C 69.94 0.20 1 447 53 53 THR CG2 C 20.23 0.20 1 448 53 53 THR N N 119.15 0.20 1 449 54 54 ILE H H 8.43 0.03 1 450 54 54 ILE HA H 5.17 0.03 1 451 54 54 ILE HB H 1.85 0.03 1 452 54 54 ILE HG12 H 0.81 0.03 2 453 54 54 ILE HG13 H 1.66 0.03 2 454 54 54 ILE HG2 H 0.93 0.03 1 455 54 54 ILE HD1 H 0.84 0.03 1 456 54 54 ILE C C 175.23 0.20 1 457 54 54 ILE CA C 59.12 0.20 1 458 54 54 ILE CB C 39.06 0.20 1 459 54 54 ILE CG1 C 27.31 0.20 1 460 54 54 ILE CG2 C 17.80 0.20 1 461 54 54 ILE CD1 C 11.65 0.20 1 462 54 54 ILE N N 125.99 0.20 1 463 55 55 LYS H H 9.55 0.03 1 464 55 55 LYS HA H 5.28 0.03 1 465 55 55 LYS HB2 H 1.49 0.03 2 466 55 55 LYS HB3 H 1.49 0.03 2 467 55 55 LYS HG2 H 1.21 0.03 2 468 55 55 LYS HG3 H 1.50 0.03 2 469 55 55 LYS HD3 H 1.41 0.03 2 470 55 55 LYS HE3 H 2.73 0.03 2 471 55 55 LYS C C 175.22 0.20 1 472 55 55 LYS CA C 54.17 0.20 1 473 55 55 LYS CB C 36.51 0.20 1 474 55 55 LYS CG C 24.70 0.20 1 475 55 55 LYS CD C 29.64 0.20 1 476 55 55 LYS CE C 41.48 0.20 1 477 55 55 LYS N N 126.96 0.20 1 478 56 56 LYS H H 9.35 0.03 1 479 56 56 LYS HA H 4.88 0.03 1 480 56 56 LYS HB2 H 1.80 0.03 2 481 56 56 LYS HB3 H 1.47 0.03 2 482 56 56 LYS HG2 H 1.09 0.03 2 483 56 56 LYS HG3 H 1.16 0.03 2 484 56 56 LYS HD3 H 1.38 0.03 2 485 56 56 LYS HE2 H 2.41 0.03 2 486 56 56 LYS HE3 H 2.20 0.03 2 487 56 56 LYS C C 175.10 0.20 1 488 56 56 LYS CA C 55.35 0.20 1 489 56 56 LYS CB C 34.96 0.20 1 490 56 56 LYS CG C 25.35 0.20 1 491 56 56 LYS CD C 29.83 0.20 1 492 56 56 LYS CE C 41.48 0.20 1 493 56 56 LYS N N 123.74 0.20 1 494 57 57 ILE H H 9.37 0.03 1 495 57 57 ILE HA H 4.64 0.03 1 496 57 57 ILE HB H 1.50 0.03 1 497 57 57 ILE HG12 H 0.30 0.03 2 498 57 57 ILE HG13 H 0.62 0.03 2 499 57 57 ILE HG2 H 0.37 0.03 1 500 57 57 ILE HD1 H -0.09 0.03 1 501 57 57 ILE C C 175.61 0.20 1 502 57 57 ILE CA C 59.06 0.20 1 503 57 57 ILE CB C 38.57 0.20 1 504 57 57 ILE CG1 C 26.24 0.20 1 505 57 57 ILE CG2 C 17.89 0.20 1 506 57 57 ILE CD1 C 11.32 0.20 1 507 57 57 ILE N N 132.83 0.20 1 508 58 58 THR H H 8.77 0.03 1 509 58 58 THR HA H 4.52 0.03 1 510 58 58 THR HB H 4.08 0.03 1 511 58 58 THR CA C 62.30 0.20 1 512 58 58 THR CB C 69.80 0.20 1 513 58 58 THR N N 124.20 0.20 1 514 68 68 MET HA H 5.24 0.03 1 515 68 68 MET C C 174.30 0.20 1 516 68 68 MET CA C 54.50 0.20 1 517 68 68 MET CB C 37.71 0.20 1 518 68 68 MET CG C 31.86 0.20 1 519 68 68 MET CE C 17.83 0.20 1 520 69 69 LYS H H 8.88 0.03 1 521 69 69 LYS HA H 5.86 0.03 1 522 69 69 LYS HB3 H 1.68 0.03 2 523 69 69 LYS HG2 H 1.20 0.03 2 524 69 69 LYS HG3 H 1.43 0.03 2 525 69 69 LYS HE2 H 2.70 0.03 2 526 69 69 LYS HE3 H 2.70 0.03 2 527 69 69 LYS C C 176.08 0.20 1 528 69 69 LYS CA C 55.18 0.20 1 529 69 69 LYS CB C 36.83 0.20 1 530 69 69 LYS CG C 26.02 0.20 1 531 69 69 LYS CD C 29.62 0.20 1 532 69 69 LYS CE C 42.07 0.20 1 533 69 69 LYS N N 118.25 0.20 1 534 70 70 HIS H H 9.12 0.03 1 535 70 70 HIS HA H 6.03 0.03 1 536 70 70 HIS HB2 H 2.90 0.03 2 537 70 70 HIS HB3 H 2.95 0.03 2 538 70 70 HIS CA C 52.36 0.20 1 539 70 70 HIS CB C 36.39 0.20 1 540 70 70 HIS N N 122.72 0.20 1 541 71 71 LYS H H 9.71 0.03 1 542 71 71 LYS HA H 5.50 0.03 1 543 71 71 LYS HB2 H 1.51 0.03 2 544 71 71 LYS HB3 H 1.86 0.03 2 545 71 71 LYS HG2 H 1.08 0.03 2 546 71 71 LYS HG3 H 1.15 0.03 2 547 71 71 LYS HD3 H 1.60 0.03 2 548 71 71 LYS HE3 H 2.86 0.03 2 549 71 71 LYS C C 176.15 0.20 1 550 71 71 LYS CA C 54.22 0.20 1 551 71 71 LYS CB C 36.47 0.20 1 552 71 71 LYS CG C 25.17 0.20 1 553 71 71 LYS CD C 29.73 0.20 1 554 71 71 LYS CE C 42.04 0.20 1 555 71 71 LYS N N 123.01 0.20 1 556 72 72 VAL H H 9.29 0.03 1 557 72 72 VAL HA H 3.84 0.03 1 558 72 72 VAL HB H 2.19 0.03 1 559 72 72 VAL HG1 H 0.95 0.03 2 560 72 72 VAL HG2 H 1.08 0.03 2 561 72 72 VAL C C 176.02 0.20 1 562 72 72 VAL CA C 64.41 0.20 1 563 72 72 VAL CB C 32.22 0.20 1 564 72 72 VAL CG1 C 20.97 0.20 2 565 72 72 VAL CG2 C 20.97 0.20 2 566 72 72 VAL N N 128.61 0.20 1 567 73 73 GLU H H 8.90 0.03 1 568 73 73 GLU HA H 4.68 0.03 1 569 73 73 GLU HB2 H 1.60 0.03 2 570 73 73 GLU HB3 H 2.07 0.03 2 571 73 73 GLU HG2 H 2.09 0.03 2 572 73 73 GLU HG3 H 2.16 0.03 2 573 73 73 GLU C C 176.39 0.20 1 574 73 73 GLU CA C 57.46 0.20 1 575 73 73 GLU CB C 31.30 0.20 1 576 73 73 GLU CG C 35.98 0.20 1 577 73 73 GLU N N 128.56 0.20 1 578 74 74 GLU H H 8.02 0.03 1 579 74 74 GLU HA H 4.58 0.03 1 580 74 74 GLU HB2 H 1.88 0.03 2 581 74 74 GLU HB3 H 2.05 0.03 2 582 74 74 GLU HG2 H 2.26 0.03 2 583 74 74 GLU HG3 H 2.12 0.03 2 584 74 74 GLU C C 174.44 0.20 1 585 74 74 GLU CA C 56.64 0.20 1 586 74 74 GLU CB C 34.27 0.20 1 587 74 74 GLU CG C 36.35 0.20 1 588 74 74 GLU N N 117.45 0.20 1 589 75 75 ILE H H 8.84 0.03 1 590 75 75 ILE HA H 4.69 0.03 1 591 75 75 ILE HB H 1.92 0.03 1 592 75 75 ILE HG12 H 1.55 0.03 2 593 75 75 ILE HG13 H 1.21 0.03 2 594 75 75 ILE HG2 H 0.80 0.03 1 595 75 75 ILE HD1 H 1.01 0.03 1 596 75 75 ILE C C 173.67 0.20 1 597 75 75 ILE CA C 62.49 0.20 1 598 75 75 ILE CB C 41.08 0.20 1 599 75 75 ILE CG1 C 27.80 0.20 1 600 75 75 ILE CG2 C 17.54 0.20 1 601 75 75 ILE CD1 C 14.47 0.20 1 602 75 75 ILE N N 123.58 0.20 1 603 76 76 ASP H H 9.33 0.03 1 604 76 76 ASP HA H 5.14 0.03 1 605 76 76 ASP HB2 H 2.64 0.03 2 606 76 76 ASP HB3 H 3.01 0.03 2 607 76 76 ASP C C 176.41 0.20 1 608 76 76 ASP CA C 52.08 0.20 1 609 76 76 ASP CB C 42.00 0.20 1 610 76 76 ASP N N 127.35 0.20 1 611 77 77 HIS H H 8.68 0.03 1 612 77 77 HIS HA H 3.99 0.03 1 613 77 77 HIS HB2 H 3.05 0.03 2 614 77 77 HIS HB3 H 3.18 0.03 2 615 77 77 HIS HD2 H 7.22 0.03 1 616 77 77 HIS HE1 H 7.81 0.03 1 617 77 77 HIS C C 177.13 0.20 1 618 77 77 HIS CA C 59.62 0.20 1 619 77 77 HIS CB C 31.32 0.20 1 620 77 77 HIS N N 123.02 0.20 1 621 78 78 ALA H H 8.05 0.03 1 622 78 78 ALA HA H 3.85 0.03 1 623 78 78 ALA HB H 1.30 0.03 1 624 78 78 ALA C C 178.05 0.20 1 625 78 78 ALA CA C 53.84 0.20 1 626 78 78 ALA CB C 18.69 0.20 1 627 78 78 ALA N N 119.58 0.20 1 628 79 79 ASN H H 7.12 0.03 1 629 79 79 ASN HA H 4.50 0.03 1 630 79 79 ASN HB2 H 2.17 0.03 2 631 79 79 ASN HB3 H 2.70 0.03 2 632 79 79 ASN C C 172.72 0.20 1 633 79 79 ASN CA C 51.81 0.20 1 634 79 79 ASN CB C 39.58 0.20 1 635 79 79 ASN N N 111.62 0.20 1 636 80 80 PHE H H 6.86 0.03 1 637 80 80 PHE HA H 3.72 0.03 1 638 80 80 PHE HB2 H 2.60 0.03 2 639 80 80 PHE HB3 H 2.76 0.03 2 640 80 80 PHE HD1 H 7.28 0.03 1 641 80 80 PHE HD2 H 7.28 0.03 1 642 80 80 PHE HE1 H 6.63 0.03 1 643 80 80 PHE HE2 H 6.63 0.03 1 644 80 80 PHE C C 173.17 0.20 1 645 80 80 PHE CA C 56.61 0.20 1 646 80 80 PHE CB C 36.10 0.20 1 647 80 80 PHE CD1 C 131.85 0.20 1 648 80 80 PHE CE1 C 131.15 0.20 1 649 80 80 PHE N N 116.48 0.20 1 650 81 81 LYS H H 7.94 0.03 1 651 81 81 LYS HA H 5.79 0.03 1 652 81 81 LYS HB2 H 1.57 0.03 2 653 81 81 LYS HB3 H 1.82 0.03 2 654 81 81 LYS HG2 H 1.46 0.03 2 655 81 81 LYS HG3 H 1.30 0.03 2 656 81 81 LYS HD2 H 1.70 0.03 2 657 81 81 LYS HD3 H 1.60 0.03 2 658 81 81 LYS HE3 H 2.79 0.03 2 659 81 81 LYS C C 174.34 0.20 1 660 81 81 LYS CA C 54.44 0.20 1 661 81 81 LYS CB C 37.14 0.20 1 662 81 81 LYS CG C 25.73 0.20 1 663 81 81 LYS CD C 29.55 0.20 1 664 81 81 LYS CE C 41.85 0.20 1 665 81 81 LYS N N 118.77 0.20 1 666 82 82 TYR H H 9.60 0.03 1 667 82 82 TYR HA H 5.59 0.03 1 668 82 82 TYR HB2 H 3.09 0.03 2 669 82 82 TYR HB3 H 2.92 0.03 2 670 82 82 TYR HD1 H 7.08 0.03 1 671 82 82 TYR HD2 H 7.08 0.03 1 672 82 82 TYR HE1 H 6.51 0.03 1 673 82 82 TYR HE2 H 6.51 0.03 1 674 82 82 TYR C C 173.98 0.20 1 675 82 82 TYR CA C 55.47 0.20 1 676 82 82 TYR CB C 43.90 0.20 1 677 82 82 TYR CD1 C 132.95 0.20 1 678 82 82 TYR CE1 C 118.36 0.20 1 679 82 82 TYR N N 128.79 0.20 1 680 83 83 CYS H H 9.05 0.03 1 681 83 83 CYS HA H 5.72 0.03 1 682 83 83 CYS HB2 H 2.83 0.03 2 683 83 83 CYS HB3 H 3.30 0.03 2 684 83 83 CYS C C 173.48 0.20 1 685 83 83 CYS CA C 55.30 0.20 1 686 83 83 CYS CB C 30.72 0.20 1 687 83 83 CYS N N 124.47 0.20 1 688 84 84 TYR H H 8.65 0.03 1 689 84 84 TYR HA H 5.24 0.03 1 690 84 84 TYR HB2 H 2.70 0.03 2 691 84 84 TYR HB3 H 2.70 0.03 2 692 84 84 TYR HD1 H 6.28 0.03 1 693 84 84 TYR HD2 H 6.28 0.03 1 694 84 84 TYR C C 171.86 0.20 1 695 84 84 TYR CA C 56.30 0.20 1 696 84 84 TYR CB C 40.67 0.20 1 697 84 84 TYR CD1 C 133.03 0.20 1 698 84 84 TYR N N 122.82 0.20 1 699 85 85 SER H H 9.10 0.03 1 700 85 85 SER HA H 5.52 0.03 1 701 85 85 SER HB2 H 3.47 0.03 2 702 85 85 SER HB3 H 3.47 0.03 2 703 85 85 SER C C 173.89 0.20 1 704 85 85 SER CA C 56.94 0.20 1 705 85 85 SER CB C 66.67 0.20 1 706 85 85 SER N N 113.60 0.20 1 707 86 86 ILE H H 9.59 0.03 1 708 86 86 ILE HA H 4.71 0.03 1 709 86 86 ILE HB H 1.84 0.03 1 710 86 86 ILE HG13 H 1.22 0.03 2 711 86 86 ILE HG2 H 1.01 0.03 1 712 86 86 ILE HD1 H 1.12 0.03 1 713 86 86 ILE CA C 62.08 0.20 1 714 86 86 ILE CB C 38.77 0.20 1 715 86 86 ILE CG1 C 27.31 0.20 1 716 86 86 ILE CG2 C 17.92 0.20 1 717 86 86 ILE CD1 C 14.38 0.20 1 718 86 86 ILE N N 124.81 0.20 1 719 87 87 ILE H H 8.06 0.03 1 720 87 87 ILE HA H 4.84 0.03 1 721 87 87 ILE HB H 2.22 0.03 1 722 87 87 ILE HG12 H 0.19 0.03 2 723 87 87 ILE HG13 H 1.27 0.03 2 724 87 87 ILE HG2 H 0.84 0.03 1 725 87 87 ILE HD1 H 0.92 0.03 1 726 87 87 ILE C C 176.06 0.20 1 727 87 87 ILE CA C 60.98 0.20 1 728 87 87 ILE CB C 40.04 0.20 1 729 87 87 ILE CG1 C 26.33 0.20 1 730 87 87 ILE CG2 C 18.90 0.20 1 731 87 87 ILE CD1 C 14.45 0.20 1 732 87 87 ILE N N 115.51 0.20 1 733 88 88 GLU H H 7.58 0.03 1 734 88 88 GLU HA H 4.39 0.03 1 735 88 88 GLU HB2 H 1.75 0.03 2 736 88 88 GLU HB3 H 2.25 0.03 2 737 88 88 GLU HG2 H 2.27 0.03 2 738 88 88 GLU HG3 H 2.45 0.03 2 739 88 88 GLU C C 175.11 0.20 1 740 88 88 GLU CA C 57.63 0.20 1 741 88 88 GLU CB C 34.88 0.20 1 742 88 88 GLU CG C 37.28 0.20 1 743 88 88 GLU N N 122.16 0.20 1 744 89 89 GLY H H 9.08 0.03 1 745 89 89 GLY HA2 H 4.36 0.03 2 746 89 89 GLY HA3 H 3.95 0.03 2 747 89 89 GLY CA C 44.63 0.20 1 748 89 89 GLY N N 113.01 0.20 1 749 91 91 PRO HA H 4.51 0.03 1 750 91 91 PRO HB2 H 2.30 0.03 2 751 91 91 PRO HB3 H 1.95 0.03 2 752 91 91 PRO HG2 H 1.82 0.03 2 753 91 91 PRO HG3 H 2.12 0.03 2 754 91 91 PRO HD2 H 3.72 0.03 2 755 91 91 PRO HD3 H 3.92 0.03 2 756 91 91 PRO C C 176.53 0.20 1 757 91 91 PRO CA C 63.60 0.20 1 758 91 91 PRO CB C 32.32 0.20 1 759 91 91 PRO CG C 27.03 0.20 1 760 91 91 PRO CD C 51.67 0.20 1 761 92 92 LEU H H 7.63 0.03 1 762 92 92 LEU HA H 4.13 0.03 1 763 92 92 LEU HB2 H 1.63 0.03 2 764 92 92 LEU HB3 H 1.78 0.03 2 765 92 92 LEU HG H 1.79 0.03 1 766 92 92 LEU HD1 H 0.71 0.03 2 767 92 92 LEU HD2 H 0.58 0.03 2 768 92 92 LEU C C 177.73 0.20 1 769 92 92 LEU CA C 56.56 0.20 1 770 92 92 LEU CB C 39.58 0.20 1 771 92 92 LEU CG C 26.56 0.20 1 772 92 92 LEU CD1 C 25.17 0.20 2 773 92 92 LEU CD2 C 22.84 0.20 2 774 92 92 LEU N N 118.53 0.20 1 775 93 93 GLY H H 7.62 0.03 1 776 93 93 GLY HA2 H 3.86 0.03 2 777 93 93 GLY HA3 H 4.01 0.03 2 778 93 93 GLY C C 172.59 0.20 1 779 93 93 GLY CA C 46.20 0.20 1 780 93 93 GLY N N 104.62 0.20 1 781 94 94 HIS H H 7.74 0.03 1 782 94 94 HIS N N 120.67 0.20 1 783 95 95 THR HA H 4.45 0.03 1 784 95 95 THR HB H 4.30 0.03 1 785 95 95 THR HG2 H 1.04 0.03 1 786 95 95 THR C C 174.07 0.20 1 787 95 95 THR CA C 62.69 0.20 1 788 95 95 THR CB C 70.12 0.20 1 789 95 95 THR CG2 C 22.00 0.20 1 790 96 96 LEU H H 7.76 0.03 1 791 96 96 LEU HA H 5.03 0.03 1 792 96 96 LEU HB2 H 1.34 0.03 2 793 96 96 LEU HB3 H 2.05 0.03 2 794 96 96 LEU HG H 1.77 0.03 1 795 96 96 LEU HD1 H 0.96 0.03 2 796 96 96 LEU HD2 H 1.11 0.03 2 797 96 96 LEU C C 175.70 0.20 1 798 96 96 LEU CA C 54.24 0.20 1 799 96 96 LEU CB C 44.12 0.20 1 800 96 96 LEU CG C 26.84 0.20 1 801 96 96 LEU CD1 C 25.54 0.20 2 802 96 96 LEU CD2 C 26.13 0.20 2 803 96 96 LEU N N 121.00 0.20 1 804 97 97 GLU H H 9.20 0.03 1 805 97 97 GLU HA H 4.31 0.03 1 806 97 97 GLU HB3 H 1.88 0.03 2 807 97 97 GLU HG2 H 2.08 0.03 2 808 97 97 GLU HG3 H 2.16 0.03 2 809 97 97 GLU C C 176.06 0.20 1 810 97 97 GLU CA C 57.10 0.20 1 811 97 97 GLU CB C 31.81 0.20 1 812 97 97 GLU CG C 36.16 0.20 1 813 97 97 GLU N N 121.73 0.20 1 814 98 98 LYS H H 7.59 0.03 1 815 98 98 LYS HA H 4.73 0.03 1 816 98 98 LYS HB3 H 1.70 0.03 2 817 98 98 LYS HG2 H 0.93 0.03 2 818 98 98 LYS HG3 H 1.16 0.03 2 819 98 98 LYS HD3 H 1.26 0.03 2 820 98 98 LYS HE2 H 2.08 0.03 2 821 98 98 LYS HE3 H 2.13 0.03 2 822 98 98 LYS C C 174.12 0.20 1 823 98 98 LYS CA C 56.49 0.20 1 824 98 98 LYS CB C 35.01 0.20 1 825 98 98 LYS CG C 24.23 0.20 1 826 98 98 LYS CD C 29.73 0.20 1 827 98 98 LYS CE C 40.83 0.20 1 828 98 98 LYS N N 113.88 0.20 1 829 99 99 ILE H H 7.61 0.03 1 830 99 99 ILE HA H 4.72 0.03 1 831 99 99 ILE HB H 1.17 0.03 1 832 99 99 ILE HG12 H 0.51 0.03 2 833 99 99 ILE HG13 H 1.35 0.03 2 834 99 99 ILE HG2 H -0.24 0.03 1 835 99 99 ILE HD1 H 0.70 0.03 1 836 99 99 ILE C C 175.01 0.20 1 837 99 99 ILE CA C 60.88 0.20 1 838 99 99 ILE CB C 42.01 0.20 1 839 99 99 ILE CG1 C 27.22 0.20 1 840 99 99 ILE CG2 C 16.22 0.20 1 841 99 99 ILE CD1 C 14.82 0.20 1 842 99 99 ILE N N 121.75 0.20 1 843 100 100 SER H H 9.28 0.03 1 844 100 100 SER HA H 4.99 0.03 1 845 100 100 SER HB2 H 3.52 0.03 2 846 100 100 SER HB3 H 3.89 0.03 2 847 100 100 SER C C 171.97 0.20 1 848 100 100 SER CA C 57.39 0.20 1 849 100 100 SER CB C 65.56 0.20 1 850 100 100 SER N N 123.22 0.20 1 851 101 101 TYR H H 9.06 0.03 1 852 101 101 TYR HA H 5.38 0.03 1 853 101 101 TYR HB2 H 1.93 0.03 2 854 101 101 TYR HB3 H 2.45 0.03 2 855 101 101 TYR HD1 H 6.39 0.03 1 856 101 101 TYR HD2 H 6.39 0.03 1 857 101 101 TYR HE1 H 6.05 0.03 1 858 101 101 TYR HE2 H 6.05 0.03 1 859 101 101 TYR C C 176.15 0.20 1 860 101 101 TYR CA C 57.07 0.20 1 861 101 101 TYR CB C 42.67 0.20 1 862 101 101 TYR CD1 C 133.10 0.20 1 863 101 101 TYR CE1 C 117.81 0.20 1 864 101 101 TYR N N 121.64 0.20 1 865 102 102 GLU H H 8.97 0.03 1 866 102 102 GLU HA H 5.17 0.03 1 867 102 102 GLU HB2 H 2.05 0.03 2 868 102 102 GLU HB3 H 2.05 0.03 2 869 102 102 GLU HG2 H 2.21 0.03 2 870 102 102 GLU HG3 H 2.22 0.03 2 871 102 102 GLU C C 174.83 0.20 1 872 102 102 GLU CA C 55.33 0.20 1 873 102 102 GLU CB C 32.72 0.20 1 874 102 102 GLU CG C 36.82 0.20 1 875 102 102 GLU N N 122.22 0.20 1 876 103 103 ILE H H 9.73 0.03 1 877 103 103 ILE HA H 4.98 0.03 1 878 103 103 ILE HB H 2.30 0.03 1 879 103 103 ILE HG12 H 1.36 0.03 2 880 103 103 ILE HG13 H 1.82 0.03 2 881 103 103 ILE HG2 H 1.00 0.03 1 882 103 103 ILE HD1 H 1.12 0.03 1 883 103 103 ILE C C 174.18 0.20 1 884 103 103 ILE CA C 60.78 0.20 1 885 103 103 ILE CB C 40.45 0.20 1 886 103 103 ILE CG1 C 28.52 0.20 1 887 103 103 ILE CG2 C 17.62 0.20 1 888 103 103 ILE CD1 C 14.35 0.20 1 889 103 103 ILE N N 127.92 0.20 1 890 104 104 LYS H H 9.08 0.03 1 891 104 104 LYS HA H 5.62 0.03 1 892 104 104 LYS HB2 H 2.00 0.03 2 893 104 104 LYS HB3 H 1.79 0.03 2 894 104 104 LYS HG2 H 1.49 0.03 2 895 104 104 LYS HG3 H 1.42 0.03 2 896 104 104 LYS HD2 H 1.81 0.03 2 897 104 104 LYS HD3 H 1.62 0.03 2 898 104 104 LYS HE2 H 2.96 0.03 2 899 104 104 LYS HE3 H 2.99 0.03 2 900 104 104 LYS CA C 54.62 0.20 1 901 104 104 LYS CB C 36.34 0.20 1 902 104 104 LYS CG C 25.34 0.20 1 903 104 104 LYS CD C 29.40 0.20 1 904 104 104 LYS CE C 42.32 0.20 1 905 104 104 LYS N N 127.46 0.20 1 906 105 105 MET H H 8.64 0.03 1 907 105 105 MET HA H 5.52 0.03 1 908 105 105 MET HB2 H 1.79 0.03 2 909 105 105 MET HB3 H 2.06 0.03 2 910 105 105 MET HG2 H 2.47 0.03 2 911 105 105 MET HG3 H 2.72 0.03 2 912 105 105 MET HE H 2.03 0.03 1 913 105 105 MET C C 173.85 0.20 1 914 105 105 MET CA C 54.15 0.20 1 915 105 105 MET CB C 34.73 0.20 1 916 105 105 MET CG C 33.37 0.20 1 917 105 105 MET CE C 19.03 0.20 1 918 105 105 MET N N 122.79 0.20 1 919 106 106 ALA H H 8.64 0.03 1 920 106 106 ALA HA H 4.71 0.03 1 921 106 106 ALA HB H 1.41 0.03 1 922 106 106 ALA C C 176.08 0.20 1 923 106 106 ALA CA C 50.47 0.20 1 924 106 106 ALA CB C 22.84 0.20 1 925 106 106 ALA N N 121.88 0.20 1 926 107 107 ALA H H 8.87 0.03 1 927 107 107 ALA HA H 4.30 0.03 1 928 107 107 ALA HB H 1.43 0.03 1 929 107 107 ALA C C 177.35 0.20 1 930 107 107 ALA CA C 52.46 0.20 1 931 107 107 ALA CB C 18.35 0.20 1 932 107 107 ALA N N 123.29 0.20 1 933 108 108 ALA H H 7.97 0.03 1 934 108 108 ALA HA H 4.34 0.03 1 935 108 108 ALA HB H 1.17 0.03 1 936 108 108 ALA CA C 50.22 0.20 1 937 108 108 ALA CB C 18.20 0.20 1 938 108 108 ALA N N 126.12 0.20 1 939 109 109 PRO HA H 4.59 0.03 1 940 109 109 PRO HB2 H 1.99 0.03 2 941 109 109 PRO HB3 H 2.51 0.03 2 942 109 109 PRO HG3 H 2.03 0.03 2 943 109 109 PRO HD2 H 3.59 0.03 2 944 109 109 PRO HD3 H 3.24 0.03 2 945 109 109 PRO C C 177.39 0.20 1 946 109 109 PRO CA C 64.09 0.20 1 947 109 109 PRO CB C 31.33 0.20 1 948 109 109 PRO CG C 27.22 0.20 1 949 109 109 PRO CD C 50.05 0.20 1 950 110 110 HIS H H 8.99 0.03 1 951 110 110 HIS CA C 57.51 0.20 1 952 110 110 HIS CB C 27.01 0.20 1 953 110 110 HIS N N 118.01 0.20 1 954 111 111 GLY HA2 H 3.78 0.03 2 955 111 111 GLY HA3 H 4.22 0.03 2 956 111 111 GLY C C 175.32 0.20 1 957 111 111 GLY CA C 45.80 0.20 1 958 112 112 GLY H H 8.39 0.03 1 959 112 112 GLY HA2 H 3.78 0.03 2 960 112 112 GLY HA3 H 4.00 0.03 2 961 112 112 GLY C C 174.05 0.20 1 962 112 112 GLY CA C 45.87 0.20 1 963 112 112 GLY N N 108.17 0.20 1 964 113 113 GLY H H 8.07 0.03 1 965 113 113 GLY HA2 H 3.76 0.03 2 966 113 113 GLY HA3 H 4.15 0.03 2 967 113 113 GLY C C 174.93 0.20 1 968 113 113 GLY CA C 44.12 0.20 1 969 113 113 GLY N N 107.19 0.20 1 970 114 114 SER H H 8.97 0.03 1 971 114 114 SER HA H 5.47 0.03 1 972 114 114 SER HB2 H 3.37 0.03 2 973 114 114 SER HB3 H 3.51 0.03 2 974 114 114 SER C C 173.82 0.20 1 975 114 114 SER CA C 58.90 0.20 1 976 114 114 SER CB C 68.09 0.20 1 977 114 114 SER N N 118.09 0.20 1 978 115 115 ILE H H 9.09 0.03 1 979 115 115 ILE HA H 4.55 0.03 1 980 115 115 ILE HB H 1.67 0.03 1 981 115 115 ILE HG12 H 1.06 0.03 2 982 115 115 ILE HG13 H 1.44 0.03 2 983 115 115 ILE HG2 H 0.85 0.03 1 984 115 115 ILE HD1 H 0.87 0.03 1 985 115 115 ILE C C 174.75 0.20 1 986 115 115 ILE CA C 60.65 0.20 1 987 115 115 ILE CB C 40.12 0.20 1 988 115 115 ILE CG1 C 27.50 0.20 1 989 115 115 ILE CG2 C 17.62 0.20 1 990 115 115 ILE CD1 C 13.24 0.20 1 991 115 115 ILE N N 122.34 0.20 1 992 116 116 LEU H H 9.13 0.03 1 993 116 116 LEU HA H 5.07 0.03 1 994 116 116 LEU HB2 H 1.19 0.03 2 995 116 116 LEU HB3 H 1.19 0.03 2 996 116 116 LEU HG H 1.24 0.03 1 997 116 116 LEU HD1 H 0.22 0.03 2 998 116 116 LEU HD2 H 0.41 0.03 2 999 116 116 LEU C C 174.66 0.20 1 1000 116 116 LEU CA C 54.17 0.20 1 1001 116 116 LEU CB C 44.12 0.20 1 1002 116 116 LEU CG C 28.43 0.20 1 1003 116 116 LEU CD1 C 25.63 0.20 2 1004 116 116 LEU CD2 C 24.51 0.20 2 1005 116 116 LEU N N 128.43 0.20 1 1006 117 117 LYS H H 8.96 0.03 1 1007 117 117 LYS HA H 5.05 0.03 1 1008 117 117 LYS HB2 H 1.75 0.03 2 1009 117 117 LYS HB3 H 1.91 0.03 2 1010 117 117 LYS HG3 H 1.40 0.03 2 1011 117 117 LYS HD3 H 1.64 0.03 2 1012 117 117 LYS HE3 H 2.86 0.03 2 1013 117 117 LYS C C 175.51 0.20 1 1014 117 117 LYS CA C 55.31 0.20 1 1015 117 117 LYS CB C 34.81 0.20 1 1016 117 117 LYS CG C 24.98 0.20 1 1017 117 117 LYS CD C 29.17 0.20 1 1018 117 117 LYS CE C 41.66 0.20 1 1019 117 117 LYS N N 124.27 0.20 1 1020 118 118 ILE H H 8.91 0.03 1 1021 118 118 ILE HA H 5.20 0.03 1 1022 118 118 ILE HB H 1.82 0.03 1 1023 118 118 ILE HG12 H 1.09 0.03 2 1024 118 118 ILE HG13 H 1.53 0.03 2 1025 118 118 ILE HG2 H 1.00 0.03 1 1026 118 118 ILE HD1 H 0.82 0.03 1 1027 118 118 ILE C C 174.34 0.20 1 1028 118 118 ILE CA C 60.57 0.20 1 1029 118 118 ILE CB C 41.09 0.20 1 1030 118 118 ILE CG1 C 28.19 0.20 1 1031 118 118 ILE CG2 C 17.76 0.20 1 1032 118 118 ILE CD1 C 13.95 0.20 1 1033 118 118 ILE N N 125.93 0.20 1 1034 119 119 THR H H 9.60 0.03 1 1035 119 119 THR HA H 5.28 0.03 1 1036 119 119 THR HB H 4.08 0.03 1 1037 119 119 THR HG2 H 1.18 0.03 1 1038 119 119 THR C C 174.12 0.20 1 1039 119 119 THR CA C 62.09 0.20 1 1040 119 119 THR CB C 69.88 0.20 1 1041 119 119 THR CG2 C 21.30 0.20 1 1042 119 119 THR N N 128.60 0.20 1 1043 120 120 SER H H 9.47 0.03 1 1044 120 120 SER HA H 5.09 0.03 1 1045 120 120 SER HB2 H 3.59 0.03 2 1046 120 120 SER HB3 H 3.50 0.03 2 1047 120 120 SER C C 172.65 0.20 1 1048 120 120 SER CA C 56.31 0.20 1 1049 120 120 SER CB C 65.58 0.20 1 1050 120 120 SER N N 123.18 0.20 1 1051 121 121 LYS H H 9.01 0.03 1 1052 121 121 LYS HA H 5.17 0.03 1 1053 121 121 LYS HB2 H 1.28 0.03 2 1054 121 121 LYS HB3 H 1.68 0.03 2 1055 121 121 LYS HG3 H 1.41 0.03 2 1056 121 121 LYS HD3 H 1.52 0.03 2 1057 121 121 LYS HE3 H 2.86 0.03 2 1058 121 121 LYS C C 174.43 0.20 1 1059 121 121 LYS CA C 54.87 0.20 1 1060 121 121 LYS CB C 34.66 0.20 1 1061 121 121 LYS CG C 25.63 0.20 1 1062 121 121 LYS CD C 29.92 0.20 1 1063 121 121 LYS CE C 41.85 0.20 1 1064 121 121 LYS N N 122.82 0.20 1 1065 122 122 TYR H H 9.60 0.03 1 1066 122 122 TYR HA H 4.49 0.03 1 1067 122 122 TYR HB2 H 2.75 0.03 2 1068 122 122 TYR HB3 H 3.30 0.03 2 1069 122 122 TYR HD1 H 7.14 0.03 1 1070 122 122 TYR HD2 H 7.14 0.03 1 1071 122 122 TYR HE1 H 6.71 0.03 1 1072 122 122 TYR HE2 H 6.71 0.03 1 1073 122 122 TYR C C 174.73 0.20 1 1074 122 122 TYR CA C 57.96 0.20 1 1075 122 122 TYR CB C 40.15 0.20 1 1076 122 122 TYR CD1 C 133.12 0.20 1 1077 122 122 TYR CE1 C 117.97 0.20 1 1078 122 122 TYR N N 125.44 0.20 1 1079 123 123 HIS H H 8.57 0.03 1 1080 123 123 HIS HA H 5.36 0.03 1 1081 123 123 HIS HB2 H 3.27 0.03 2 1082 123 123 HIS HB3 H 3.21 0.03 2 1083 123 123 HIS HD2 H 6.70 0.03 1 1084 123 123 HIS HE1 H 7.55 0.03 1 1085 123 123 HIS C C 176.06 0.20 1 1086 123 123 HIS CA C 54.90 0.20 1 1087 123 123 HIS CB C 30.74 0.20 1 1088 123 123 HIS N N 123.62 0.20 1 1089 124 124 THR H H 9.37 0.03 1 1090 124 124 THR HA H 5.05 0.03 1 1091 124 124 THR HB H 4.36 0.03 1 1092 124 124 THR HG2 H 1.19 0.03 1 1093 124 124 THR C C 174.96 0.20 1 1094 124 124 THR CA C 60.31 0.20 1 1095 124 124 THR CB C 70.90 0.20 1 1096 124 124 THR CG2 C 22.98 0.20 1 1097 124 124 THR N N 116.05 0.20 1 1098 125 125 LYS H H 8.54 0.03 1 1099 125 125 LYS HA H 4.44 0.03 1 1100 125 125 LYS HB2 H 1.58 0.03 2 1101 125 125 LYS HB3 H 1.81 0.03 2 1102 125 125 LYS HG2 H 1.29 0.03 2 1103 125 125 LYS HG3 H 1.39 0.03 2 1104 125 125 LYS HD3 H 1.66 0.03 2 1105 125 125 LYS HE2 H 2.88 0.03 2 1106 125 125 LYS HE3 H 3.02 0.03 2 1107 125 125 LYS CA C 56.04 0.20 1 1108 125 125 LYS CB C 33.48 0.20 1 1109 125 125 LYS CG C 25.55 0.20 1 1110 125 125 LYS CD C 29.39 0.20 1 1111 125 125 LYS CE C 42.12 0.20 1 1112 125 125 LYS N N 121.33 0.20 1 1113 127 127 ASN HA H 4.89 0.03 1 1114 127 127 ASN HB2 H 2.97 0.03 2 1115 127 127 ASN HB3 H 2.82 0.03 2 1116 127 127 ASN C C 175.31 0.20 1 1117 127 127 ASN CA C 52.54 0.20 1 1118 127 127 ASN CB C 38.20 0.20 1 1119 128 128 ALA H H 7.78 0.03 1 1120 128 128 ALA HA H 4.34 0.03 1 1121 128 128 ALA HB H 1.60 0.03 1 1122 128 128 ALA C C 177.79 0.20 1 1123 128 128 ALA CA C 52.99 0.20 1 1124 128 128 ALA CB C 19.90 0.20 1 1125 128 128 ALA N N 122.44 0.20 1 1126 129 129 SER H H 8.48 0.03 1 1127 129 129 SER HA H 4.53 0.03 1 1128 129 129 SER HB2 H 3.81 0.03 2 1129 129 129 SER HB3 H 3.79 0.03 2 1130 129 129 SER C C 173.78 0.20 1 1131 129 129 SER CA C 56.96 0.20 1 1132 129 129 SER CB C 64.62 0.20 1 1133 129 129 SER N N 116.37 0.20 1 1134 130 130 ILE H H 7.18 0.03 1 1135 130 130 ILE HA H 4.08 0.03 1 1136 130 130 ILE HB H 1.13 0.03 1 1137 130 130 ILE HG12 H 0.79 0.03 2 1138 130 130 ILE HG13 H 0.69 0.03 2 1139 130 130 ILE HG2 H 0.40 0.03 1 1140 130 130 ILE HD1 H 0.48 0.03 1 1141 130 130 ILE C C 174.69 0.20 1 1142 130 130 ILE CA C 58.67 0.20 1 1143 130 130 ILE CB C 39.47 0.20 1 1144 130 130 ILE CG1 C 26.94 0.20 1 1145 130 130 ILE CG2 C 18.36 0.20 1 1146 130 130 ILE CD1 C 13.52 0.20 1 1147 130 130 ILE N N 118.64 0.20 1 1148 131 131 ASN H H 8.59 0.03 1 1149 131 131 ASN HA H 4.74 0.03 1 1150 131 131 ASN HB2 H 2.76 0.03 2 1151 131 131 ASN HB3 H 2.94 0.03 2 1152 131 131 ASN C C 175.87 0.20 1 1153 131 131 ASN CA C 52.10 0.20 1 1154 131 131 ASN CB C 39.01 0.20 1 1155 131 131 ASN N N 124.08 0.20 1 1156 132 132 GLU H H 8.98 0.03 1 1157 132 132 GLU HA H 3.72 0.03 1 1158 132 132 GLU HB2 H 1.99 0.03 2 1159 132 132 GLU HB3 H 1.99 0.03 2 1160 132 132 GLU HG2 H 2.26 0.03 2 1161 132 132 GLU HG3 H 2.19 0.03 2 1162 132 132 GLU C C 178.56 0.20 1 1163 132 132 GLU CA C 59.78 0.20 1 1164 132 132 GLU CB C 29.50 0.20 1 1165 132 132 GLU CG C 36.63 0.20 1 1166 132 132 GLU N N 124.98 0.20 1 1167 133 133 GLU H H 8.49 0.03 1 1168 133 133 GLU HA H 4.01 0.03 1 1169 133 133 GLU HB3 H 2.06 0.03 2 1170 133 133 GLU HG3 H 2.32 0.03 2 1171 133 133 GLU C C 179.61 0.20 1 1172 133 133 GLU CA C 59.61 0.20 1 1173 133 133 GLU CB C 28.92 0.20 1 1174 133 133 GLU CG C 36.44 0.20 1 1175 133 133 GLU N N 118.92 0.20 1 1176 134 134 GLU H H 7.64 0.03 1 1177 134 134 GLU HA H 4.12 0.03 1 1178 134 134 GLU HB3 H 2.06 0.03 2 1179 134 134 GLU HG3 H 2.26 0.03 2 1180 134 134 GLU C C 179.82 0.20 1 1181 134 134 GLU CA C 58.80 0.20 1 1182 134 134 GLU CB C 29.51 0.20 1 1183 134 134 GLU CG C 36.63 0.20 1 1184 134 134 GLU N N 120.32 0.20 1 1185 135 135 ILE H H 7.33 0.03 1 1186 135 135 ILE HA H 3.58 0.03 1 1187 135 135 ILE HB H 1.68 0.03 1 1188 135 135 ILE HG12 H 0.89 0.03 2 1189 135 135 ILE HG13 H 0.70 0.03 2 1190 135 135 ILE HG2 H 0.21 0.03 1 1191 135 135 ILE HD1 H -0.08 0.03 1 1192 135 135 ILE C C 178.92 0.20 1 1193 135 135 ILE CA C 63.36 0.20 1 1194 135 135 ILE CB C 36.60 0.20 1 1195 135 135 ILE CG1 C 27.38 0.20 1 1196 135 135 ILE CG2 C 16.57 0.20 1 1197 135 135 ILE CD1 C 11.12 0.20 1 1198 135 135 ILE N N 121.17 0.20 1 1199 136 136 LYS H H 7.93 0.03 1 1200 136 136 LYS HA H 3.86 0.03 1 1201 136 136 LYS HB3 H 1.87 0.03 2 1202 136 136 LYS HG2 H 1.52 0.03 2 1203 136 136 LYS HG3 H 1.35 0.03 2 1204 136 136 LYS HD3 H 1.66 0.03 2 1205 136 136 LYS HE3 H 2.92 0.03 2 1206 136 136 LYS C C 178.70 0.20 1 1207 136 136 LYS CA C 60.00 0.20 1 1208 136 136 LYS CB C 32.41 0.20 1 1209 136 136 LYS CG C 25.17 0.20 1 1210 136 136 LYS CD C 29.55 0.20 1 1211 136 136 LYS CE C 41.94 0.20 1 1212 136 136 LYS N N 121.35 0.20 1 1213 137 137 ALA H H 7.95 0.03 1 1214 137 137 ALA HA H 4.23 0.03 1 1215 137 137 ALA HB H 1.51 0.03 1 1216 137 137 ALA C C 181.24 0.20 1 1217 137 137 ALA CA C 55.01 0.20 1 1218 137 137 ALA CB C 17.98 0.20 1 1219 137 137 ALA N N 121.13 0.20 1 1220 138 138 GLY H H 8.12 0.03 1 1221 138 138 GLY HA2 H 3.94 0.03 2 1222 138 138 GLY HA3 H 4.05 0.03 2 1223 138 138 GLY C C 177.12 0.20 1 1224 138 138 GLY CA C 47.24 0.20 1 1225 138 138 GLY N N 106.82 0.20 1 1226 139 139 LYS H H 8.18 0.03 1 1227 139 139 LYS HA H 4.24 0.03 1 1228 139 139 LYS HB3 H 1.98 0.03 2 1229 139 139 LYS HG3 H 1.45 0.03 2 1230 139 139 LYS HD3 H 1.62 0.03 2 1231 139 139 LYS HE3 H 2.86 0.03 2 1232 139 139 LYS C C 179.85 0.20 1 1233 139 139 LYS CA C 59.69 0.20 1 1234 139 139 LYS CB C 32.70 0.20 1 1235 139 139 LYS CG C 25.09 0.20 1 1236 139 139 LYS CD C 29.94 0.20 1 1237 139 139 LYS CE C 41.85 0.20 1 1238 139 139 LYS N N 124.65 0.20 1 1239 140 140 GLU H H 8.19 0.03 1 1240 140 140 GLU HA H 4.16 0.03 1 1241 140 140 GLU HB3 H 2.13 0.03 2 1242 140 140 GLU HG3 H 2.46 0.03 2 1243 140 140 GLU C C 180.08 0.20 1 1244 140 140 GLU CA C 59.24 0.20 1 1245 140 140 GLU CB C 29.43 0.20 1 1246 140 140 GLU CG C 36.44 0.20 1 1247 140 140 GLU N N 120.44 0.20 1 1248 141 141 LYS H H 8.19 0.03 1 1249 141 141 LYS HA H 4.14 0.03 1 1250 141 141 LYS HB3 H 1.98 0.03 2 1251 141 141 LYS HG2 H 1.57 0.03 2 1252 141 141 LYS HG3 H 1.46 0.03 2 1253 141 141 LYS HD3 H 1.98 0.03 2 1254 141 141 LYS HE3 H 2.83 0.03 2 1255 141 141 LYS C C 179.33 0.20 1 1256 141 141 LYS CA C 59.49 0.20 1 1257 141 141 LYS CB C 32.60 0.20 1 1258 141 141 LYS CG C 25.35 0.20 1 1259 141 141 LYS CD C 29.27 0.20 1 1260 141 141 LYS CE C 41.94 0.20 1 1261 141 141 LYS N N 121.62 0.20 1 1262 142 142 ALA H H 7.93 0.03 1 1263 142 142 ALA HB H 1.52 0.03 1 1264 142 142 ALA CA C 55.19 0.20 1 1265 142 142 ALA CB C 17.97 0.20 1 1266 142 142 ALA N N 122.18 0.20 1 1267 143 143 ALA HA H 4.27 0.03 1 1268 143 143 ALA HB H 1.58 0.03 1 1269 143 143 ALA C C 180.90 0.20 1 1270 143 143 ALA CA C 55.10 0.20 1 1271 143 143 ALA CB C 18.09 0.20 1 1272 144 144 GLY H H 8.23 0.03 1 1273 144 144 GLY HA2 H 3.90 0.03 2 1274 144 144 GLY HA3 H 4.04 0.03 2 1275 144 144 GLY C C 177.03 0.20 1 1276 144 144 GLY CA C 46.88 0.20 1 1277 144 144 GLY N N 105.00 0.20 1 1278 145 145 LEU H H 7.86 0.03 1 1279 145 145 LEU HA H 4.01 0.03 1 1280 145 145 LEU HB2 H 1.77 0.03 2 1281 145 145 LEU HB3 H 1.77 0.03 2 1282 145 145 LEU HG H 0.84 0.03 1 1283 145 145 LEU HD1 H 0.64 0.03 2 1284 145 145 LEU HD2 H 0.61 0.03 2 1285 145 145 LEU C C 178.23 0.20 1 1286 145 145 LEU CA C 58.19 0.20 1 1287 145 145 LEU CB C 41.24 0.20 1 1288 145 145 LEU CG C 27.78 0.20 1 1289 145 145 LEU CD1 C 24.72 0.20 2 1290 145 145 LEU CD2 C 23.80 0.20 2 1291 145 145 LEU N N 124.80 0.20 1 1292 146 146 PHE H H 7.89 0.03 1 1293 146 146 PHE HA H 3.76 0.03 1 1294 146 146 PHE HB2 H 2.97 0.03 2 1295 146 146 PHE HB3 H 2.97 0.03 2 1296 146 146 PHE HD1 H 6.56 0.03 1 1297 146 146 PHE HD2 H 6.56 0.03 1 1298 146 146 PHE HE1 H 6.78 0.03 1 1299 146 146 PHE HE2 H 6.78 0.03 1 1300 146 146 PHE C C 177.50 0.20 1 1301 146 146 PHE CA C 62.03 0.20 1 1302 146 146 PHE CB C 38.11 0.20 1 1303 146 146 PHE CD1 C 131.34 0.20 1 1304 146 146 PHE CE1 C 130.42 0.20 1 1305 146 146 PHE N N 117.96 0.20 1 1306 147 147 LYS H H 8.09 0.03 1 1307 147 147 LYS HA H 3.90 0.03 1 1308 147 147 LYS HB2 H 1.90 0.03 2 1309 147 147 LYS HB3 H 1.97 0.03 2 1310 147 147 LYS HG2 H 1.60 0.03 2 1311 147 147 LYS HG3 H 1.70 0.03 2 1312 147 147 LYS HD2 H 1.69 0.03 2 1313 147 147 LYS HD3 H 1.77 0.03 2 1314 147 147 LYS HE3 H 3.03 0.03 2 1315 147 147 LYS C C 179.30 0.20 1 1316 147 147 LYS CA C 58.84 0.20 1 1317 147 147 LYS CB C 31.91 0.20 1 1318 147 147 LYS CG C 24.98 0.20 1 1319 147 147 LYS CD C 28.61 0.20 1 1320 147 147 LYS CE C 42.22 0.20 1 1321 147 147 LYS N N 117.60 0.20 1 1322 148 148 ALA H H 7.85 0.03 1 1323 148 148 ALA C C 181.03 0.20 1 1324 148 148 ALA CA C 54.94 0.20 1 1325 148 148 ALA CB C 17.84 0.20 1 1326 148 148 ALA N N 122.78 0.20 1 1327 149 149 VAL H H 8.11 0.03 1 1328 149 149 VAL HA H 3.48 0.03 1 1329 149 149 VAL HB H 2.04 0.03 1 1330 149 149 VAL HG1 H 0.87 0.03 2 1331 149 149 VAL HG2 H 0.78 0.03 2 1332 149 149 VAL C C 177.08 0.20 1 1333 149 149 VAL CA C 67.30 0.20 1 1334 149 149 VAL CB C 31.22 0.20 1 1335 149 149 VAL CG1 C 23.47 0.20 2 1336 149 149 VAL CG2 C 21.53 0.20 2 1337 149 149 VAL N N 120.68 0.20 1 1338 150 150 GLU H H 8.58 0.03 1 1339 150 150 GLU HA H 3.52 0.03 1 1340 150 150 GLU HB2 H 1.74 0.03 2 1341 150 150 GLU HB3 H 1.98 0.03 2 1342 150 150 GLU HG3 H 1.97 0.03 2 1343 150 150 GLU C C 177.44 0.20 1 1344 150 150 GLU CA C 60.56 0.20 1 1345 150 150 GLU CB C 30.36 0.20 1 1346 150 150 GLU CG C 37.75 0.20 1 1347 150 150 GLU N N 120.75 0.20 1 1348 151 151 ALA H H 8.13 0.03 1 1349 151 151 ALA HA H 4.04 0.03 1 1350 151 151 ALA HB H 1.56 0.03 1 1351 151 151 ALA C C 181.01 0.20 1 1352 151 151 ALA CA C 55.33 0.20 1 1353 151 151 ALA CB C 17.89 0.20 1 1354 151 151 ALA N N 118.68 0.20 1 1355 152 152 TYR H H 7.79 0.03 1 1356 152 152 TYR HA H 4.32 0.03 1 1357 152 152 TYR HB2 H 3.32 0.03 2 1358 152 152 TYR HB3 H 3.17 0.03 2 1359 152 152 TYR HD1 H 6.98 0.03 1 1360 152 152 TYR HD2 H 6.98 0.03 1 1361 152 152 TYR HE1 H 6.46 0.03 1 1362 152 152 TYR HE2 H 6.46 0.03 1 1363 152 152 TYR C C 178.60 0.20 1 1364 152 152 TYR CA C 62.31 0.20 1 1365 152 152 TYR CB C 38.72 0.20 1 1366 152 152 TYR CD1 C 133.36 0.20 1 1367 152 152 TYR CE1 C 117.77 0.20 1 1368 152 152 TYR N N 120.24 0.20 1 1369 153 153 LEU H H 8.55 0.03 1 1370 153 153 LEU HA H 4.04 0.03 1 1371 153 153 LEU HB2 H 1.36 0.03 2 1372 153 153 LEU HB3 H 2.05 0.03 2 1373 153 153 LEU HG H 2.10 0.03 1 1374 153 153 LEU HD1 H 1.00 0.03 2 1375 153 153 LEU HD2 H 0.84 0.03 2 1376 153 153 LEU C C 180.34 0.20 1 1377 153 153 LEU CA C 57.57 0.20 1 1378 153 153 LEU CB C 41.52 0.20 1 1379 153 153 LEU CG C 27.11 0.20 1 1380 153 153 LEU CD1 C 22.66 0.20 2 1381 153 153 LEU CD2 C 27.70 0.20 2 1382 153 153 LEU N N 120.92 0.20 1 1383 154 154 LEU H H 8.36 0.03 1 1384 154 154 LEU HA H 4.15 0.03 1 1385 154 154 LEU HB2 H 1.42 0.03 2 1386 154 154 LEU HB3 H 1.83 0.03 2 1387 154 154 LEU HG H 1.76 0.03 1 1388 154 154 LEU HD1 H 0.80 0.03 2 1389 154 154 LEU HD2 H 0.78 0.03 2 1390 154 154 LEU C C 178.69 0.20 1 1391 154 154 LEU CA C 57.06 0.20 1 1392 154 154 LEU CB C 42.00 0.20 1 1393 154 154 LEU CG C 26.94 0.20 1 1394 154 154 LEU CD1 C 25.45 0.20 2 1395 154 154 LEU CD2 C 22.46 0.20 2 1396 154 154 LEU N N 119.74 0.20 1 1397 155 155 ALA H H 7.46 0.03 1 1398 155 155 ALA HA H 4.14 0.03 1 1399 155 155 ALA HB H 1.24 0.03 1 1400 155 155 ALA C C 176.57 0.20 1 1401 155 155 ALA CA C 52.68 0.20 1 1402 155 155 ALA CB C 18.67 0.20 1 1403 155 155 ALA N N 119.47 0.20 1 1404 156 156 HIS H H 7.23 0.03 1 1405 156 156 HIS HA H 4.86 0.03 1 1406 156 156 HIS HB2 H 2.62 0.03 2 1407 156 156 HIS HB3 H 2.95 0.03 2 1408 156 156 HIS HD2 H 6.59 0.03 1 1409 156 156 HIS HE1 H 7.99 0.03 1 1410 156 156 HIS CA C 53.55 0.20 1 1411 156 156 HIS CB C 28.03 0.20 1 1412 156 156 HIS N N 115.78 0.20 1 1413 157 157 PRO HA H 4.35 0.03 1 1414 157 157 PRO HB2 H 1.97 0.03 2 1415 157 157 PRO HB3 H 2.33 0.03 2 1416 157 157 PRO HG2 H 1.91 0.03 2 1417 157 157 PRO HG3 H 1.94 0.03 2 1418 157 157 PRO HD2 H 3.25 0.03 2 1419 157 157 PRO HD3 H 3.60 0.03 2 1420 157 157 PRO C C 175.98 0.20 1 1421 157 157 PRO CA C 64.79 0.20 1 1422 157 157 PRO CB C 32.20 0.20 1 1423 157 157 PRO CG C 27.10 0.20 1 1424 157 157 PRO CD C 50.52 0.20 1 1425 158 158 ASP H H 8.52 0.03 1 1426 158 158 ASP HA H 4.61 0.03 1 1427 158 158 ASP HB3 H 2.65 0.03 2 1428 158 158 ASP C C 176.71 0.20 1 1429 158 158 ASP CA C 53.92 0.20 1 1430 158 158 ASP CB C 40.57 0.20 1 1431 158 158 ASP N N 113.78 0.20 1 1432 159 159 ALA H H 7.84 0.03 1 1433 159 159 ALA HA H 4.19 0.03 1 1434 159 159 ALA HB H 1.48 0.03 1 1435 159 159 ALA CA C 52.53 0.20 1 1436 159 159 ALA CB C 19.37 0.20 1 1437 159 159 ALA N N 124.58 0.20 1 stop_ save_