data_18113 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-specific 1H, 15N and 13C resonance assigments of Gad m 1: a allergenic parvalbumin from Atlantic Cod (Gadus morhua). ; _BMRB_accession_number 18113 _BMRB_flat_file_name bmr18113.str _Entry_type original _Submission_date 2011-11-30 _Accession_date 2011-11-30 _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 Moraes Adolfo H. . 2 Ackerbauer Daniela . . 3 Bublin Merima . . 4 Ferreira Fatima . . 5 Almeida Fabio C.L. . 6 Breiteneder Heimo . . 7 Valente 'Ana Paula' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 559 "13C chemical shifts" 418 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-26 update BMRB 'update entry citation' 2013-04-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N resonance assignments and second structure information of Gad m 1: a -parvalbumin allergen from Atlantic cod (Gadus morhua).' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22585088 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Moraes A. H. . 2 Ackerbauer D. . . 3 Kostadinova M. . . 4 Bublin M. . . 5 Ferreira F. . . 6 Almeida F. C.L. . 7 Breiteneder H. . . 8 Valente A. P. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 133 _Page_last 136 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'allergenic beta parvalbumin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Gad m 1' $Gad_m_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Gad_m_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Gad_m_1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; MAFAGILNDADITAALAACK AEGSFDHKAFFTKVGLAAKS PADIKKVFEIIDQDKSDFVE EDELKLFLQNFSAGARALSD AETKVFLKAGDSDGDGKIGV DEFGAMIKA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 PHE 4 ALA 5 GLY 6 ILE 7 LEU 8 ASN 9 ASP 10 ALA 11 ASP 12 ILE 13 THR 14 ALA 15 ALA 16 LEU 17 ALA 18 ALA 19 CYS 20 LYS 21 ALA 22 GLU 23 GLY 24 SER 25 PHE 26 ASP 27 HIS 28 LYS 29 ALA 30 PHE 31 PHE 32 THR 33 LYS 34 VAL 35 GLY 36 LEU 37 ALA 38 ALA 39 LYS 40 SER 41 PRO 42 ALA 43 ASP 44 ILE 45 LYS 46 LYS 47 VAL 48 PHE 49 GLU 50 ILE 51 ILE 52 ASP 53 GLN 54 ASP 55 LYS 56 SER 57 ASP 58 PHE 59 VAL 60 GLU 61 GLU 62 ASP 63 GLU 64 LEU 65 LYS 66 LEU 67 PHE 68 LEU 69 GLN 70 ASN 71 PHE 72 SER 73 ALA 74 GLY 75 ALA 76 ARG 77 ALA 78 LEU 79 SER 80 ASP 81 ALA 82 GLU 83 THR 84 LYS 85 VAL 86 PHE 87 LEU 88 LYS 89 ALA 90 GLY 91 ASP 92 SER 93 ASP 94 GLY 95 ASP 96 GLY 97 LYS 98 ILE 99 GLY 100 VAL 101 ASP 102 GLU 103 PHE 104 GLY 105 ALA 106 MET 107 ILE 108 LYS 109 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MBX "Structure, Dynamics And Stability Of Allergen Cod Parvalbumin Gad M 1 By Solution And High-pressure Nmr." 100.00 109 100.00 100.00 5.70e-67 EMBL CAM56786 "parvalbumin beta [Gadus morhua]" 100.00 109 99.08 99.08 8.90e-66 EMBL CBG27552 "parvalbumin beta-2 [Gadus morhua]" 100.00 109 100.00 100.00 5.70e-67 GB AAK63087 "parvalbumin beta [Gadus morhua]" 100.00 109 100.00 100.00 5.70e-67 SP Q90YK9 "RecName: Full=Parvalbumin beta; AltName: Allergen=Gad m 1" 100.00 109 100.00 100.00 5.70e-67 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Gad_m_1 'Atlantic cod' 8049 Eukaryota Metazoa Gadus morhua 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 $Gad_m_1 'recombinant technology' . Gadus morhua . pET17b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Gad_m_1 0.6-1.0 uM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 10 mM 'natural abundance' 'calcium chloride' 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_talos _Saveframe_category software _Name TALOS _Version + loop_ _Vendor _Address _Electronic_address 'Yang Shen' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Cara _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Rochus Keller' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'with cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_NH2_only_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC NH2 only' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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 pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na direct . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC NH2 only' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HN(CO)CA' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Gad m 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 3 3 PHE HA H 4.240 0.020 1 2 3 3 PHE HB2 H 3.090 0.020 2 3 3 3 PHE HB3 H 3.129 0.020 2 4 4 4 ALA H H 8.444 0.020 1 5 4 4 ALA HA H 4.141 0.020 1 6 4 4 ALA HB H 1.345 0.020 1 7 4 4 ALA C C 178.071 0.3 1 8 4 4 ALA CA C 52.805 0.3 1 9 4 4 ALA CB C 17.539 0.3 1 10 4 4 ALA N N 122.902 0.3 1 11 5 5 GLY H H 8.485 0.020 1 12 5 5 GLY HA2 H 4.077 0.020 2 13 5 5 GLY HA3 H 3.674 0.020 2 14 5 5 GLY C C 174.689 0.3 1 15 5 5 GLY CA C 45.135 0.3 1 16 5 5 GLY N N 108.121 0.3 1 17 6 6 ILE H H 8.098 0.020 1 18 6 6 ILE HA H 4.052 0.020 1 19 6 6 ILE HB H 1.763 0.020 1 20 6 6 ILE HG12 H 1.673 0.020 2 21 6 6 ILE HG13 H 1.612 0.020 2 22 6 6 ILE HG2 H 0.853 0.020 1 23 6 6 ILE HD1 H 0.940 0.020 1 24 6 6 ILE C C 174.683 0.3 1 25 6 6 ILE CA C 63.840 0.3 1 26 6 6 ILE CB C 40.368 0.3 1 27 6 6 ILE CG1 C 27.861 0.3 1 28 6 6 ILE CG2 C 17.084 0.3 1 29 6 6 ILE CD1 C 14.222 0.3 1 30 6 6 ILE N N 119.401 0.3 1 31 7 7 LEU H H 7.670 0.020 1 32 7 7 LEU HA H 4.950 0.020 1 33 7 7 LEU HB2 H 1.734 0.020 2 34 7 7 LEU HB3 H 1.576 0.020 2 35 7 7 LEU HG H 1.511 0.020 1 36 7 7 LEU HD1 H 0.897 0.020 2 37 7 7 LEU HD2 H 0.906 0.020 2 38 7 7 LEU C C 175.622 0.3 1 39 7 7 LEU CA C 51.841 0.3 1 40 7 7 LEU CB C 44.840 0.3 1 41 7 7 LEU CG C 27.034 0.3 1 42 7 7 LEU CD1 C 24.368 0.3 1 43 7 7 LEU CD2 C 23.401 0.3 1 44 7 7 LEU N N 113.255 0.3 1 45 8 8 ASN H H 9.134 0.020 1 46 8 8 ASN HA H 4.771 0.020 1 47 8 8 ASN HB2 H 2.908 0.020 2 48 8 8 ASN HB3 H 2.800 0.020 2 49 8 8 ASN C C 176.206 0.3 1 50 8 8 ASN CA C 52.265 0.3 1 51 8 8 ASN CB C 39.270 0.3 1 52 8 8 ASN N N 121.174 0.3 1 53 9 9 ASP H H 9.161 0.020 1 54 9 9 ASP HA H 4.130 0.020 1 55 9 9 ASP HB2 H 2.654 0.020 2 56 9 9 ASP HB3 H 2.417 0.020 2 57 9 9 ASP C C 177.883 0.3 1 58 9 9 ASP CA C 58.207 0.3 1 59 9 9 ASP CB C 40.115 0.3 1 60 9 9 ASP N N 126.621 0.3 1 61 10 10 ALA H H 8.432 0.020 1 62 10 10 ALA HA H 4.151 0.020 1 63 10 10 ALA HB H 1.273 0.020 1 64 10 10 ALA C C 180.906 0.3 1 65 10 10 ALA CA C 55.215 0.3 1 66 10 10 ALA CB C 17.804 0.3 1 67 10 10 ALA N N 120.831 0.3 1 68 11 11 ASP H H 7.404 0.020 1 69 11 11 ASP HA H 4.380 0.020 1 70 11 11 ASP HB2 H 2.935 0.020 2 71 11 11 ASP HB3 H 2.870 0.020 2 72 11 11 ASP C C 177.968 0.3 1 73 11 11 ASP CA C 56.981 0.3 1 74 11 11 ASP CB C 39.171 0.3 1 75 11 11 ASP N N 118.986 0.3 1 76 12 12 ILE H H 7.748 0.020 1 77 12 12 ILE HA H 3.400 0.020 1 78 12 12 ILE HB H 2.120 0.020 1 79 12 12 ILE HG12 H 1.874 0.020 2 80 12 12 ILE HG13 H 1.834 0.020 2 81 12 12 ILE HG2 H 1.051 0.020 1 82 12 12 ILE HD1 H 0.870 0.020 1 83 12 12 ILE C C 177.346 0.3 1 84 12 12 ILE CA C 66.026 0.3 1 85 12 12 ILE CB C 37.573 0.3 1 86 12 12 ILE CG1 C 30.990 0.3 1 87 12 12 ILE CG2 C 17.986 0.3 1 88 12 12 ILE CD1 C 14.759 0.3 1 89 12 12 ILE N N 120.254 0.3 1 90 13 13 THR H H 8.501 0.020 1 91 13 13 THR HA H 4.057 0.020 1 92 13 13 THR HB H 3.725 0.020 1 93 13 13 THR HG1 H 4.343 0.020 1 94 13 13 THR HG2 H 1.209 0.020 1 95 13 13 THR C C 176.929 0.3 1 96 13 13 THR CA C 66.841 0.3 1 97 13 13 THR CB C 68.686 0.3 1 98 13 13 THR N N 116.207 0.3 1 99 14 14 ALA H H 7.697 0.020 1 100 14 14 ALA HA H 4.159 0.020 1 101 14 14 ALA HB H 1.443 0.020 1 102 14 14 ALA C C 180.286 0.3 1 103 14 14 ALA CA C 54.603 0.3 1 104 14 14 ALA CB C 17.555 0.3 1 105 14 14 ALA N N 122.904 0.3 1 106 15 15 ALA H H 8.428 0.020 1 107 15 15 ALA HA H 4.100 0.020 1 108 15 15 ALA HB H 1.411 0.020 1 109 15 15 ALA C C 180.734 0.3 1 110 15 15 ALA CA C 55.000 0.3 1 111 15 15 ALA CB C 17.938 0.3 1 112 15 15 ALA N N 122.585 0.3 1 113 16 16 LEU H H 7.665 0.020 1 114 16 16 LEU HA H 4.199 0.020 1 115 16 16 LEU HB2 H 1.896 0.020 2 116 16 16 LEU HB3 H 1.674 0.020 2 117 16 16 LEU HG H 1.331 0.020 1 118 16 16 LEU HD1 H 0.873 0.020 2 119 16 16 LEU HD2 H 0.922 0.020 2 120 16 16 LEU C C 178.198 0.3 1 121 16 16 LEU CA C 57.033 0.3 1 122 16 16 LEU CB C 41.421 0.3 1 123 16 16 LEU CG C 25.677 0.3 1 124 16 16 LEU CD1 C 23.521 0.3 1 125 16 16 LEU CD2 C 24.098 0.3 1 126 16 16 LEU N N 120.588 0.3 1 127 17 17 ALA H H 8.058 0.020 1 128 17 17 ALA HA H 4.126 0.020 1 129 17 17 ALA HB H 1.461 0.020 1 130 17 17 ALA C C 180.062 0.3 1 131 17 17 ALA CA C 54.847 0.3 1 132 17 17 ALA CB C 18.043 0.3 1 133 17 17 ALA N N 122.288 0.3 1 134 18 18 ALA H H 7.300 0.020 1 135 18 18 ALA HA H 4.298 0.020 1 136 18 18 ALA HB H 1.502 0.020 1 137 18 18 ALA C C 178.209 0.3 1 138 18 18 ALA CA C 53.456 0.3 1 139 18 18 ALA CB C 18.710 0.3 1 140 18 18 ALA N N 116.935 0.3 1 141 19 19 CYS H H 7.435 0.020 1 142 19 19 CYS HA H 5.729 0.020 1 143 19 19 CYS HB2 H 2.904 0.020 2 144 19 19 CYS HB3 H 2.783 0.020 2 145 19 19 CYS C C 174.454 0.3 1 146 19 19 CYS CA C 55.170 0.3 1 147 19 19 CYS CB C 27.769 0.3 1 148 19 19 CYS N N 110.384 0.3 1 149 20 20 LYS H H 7.063 0.020 1 150 20 20 LYS HA H 4.060 0.020 1 151 20 20 LYS HB2 H 1.930 0.020 2 152 20 20 LYS HB3 H 1.825 0.020 2 153 20 20 LYS HG2 H 1.494 0.020 1 154 20 20 LYS HD2 H 1.740 0.020 2 155 20 20 LYS HD3 H 1.660 0.020 2 156 20 20 LYS HE2 H 2.966 0.020 2 157 20 20 LYS HE3 H 2.782 0.020 2 158 20 20 LYS C C 176.814 0.3 1 159 20 20 LYS CA C 58.957 0.3 1 160 20 20 LYS CB C 31.720 0.3 1 161 20 20 LYS CG C 24.395 0.3 1 162 20 20 LYS CD C 28.748 0.3 1 163 20 20 LYS CE C 41.746 0.3 1 164 20 20 LYS N N 123.343 0.3 1 165 21 21 ALA H H 8.179 0.020 1 166 21 21 ALA HA H 4.275 0.020 1 167 21 21 ALA HB H 1.276 0.020 1 168 21 21 ALA C C 178.908 0.3 1 169 21 21 ALA CA C 51.772 0.3 1 170 21 21 ALA CB C 18.892 0.3 1 171 21 21 ALA N N 119.102 0.3 1 172 22 22 GLU H H 9.149 0.020 1 173 22 22 GLU HA H 3.730 0.020 1 174 22 22 GLU HB2 H 2.032 0.020 2 175 22 22 GLU HB3 H 1.891 0.020 2 176 22 22 GLU HG2 H 2.337 0.020 2 177 22 22 GLU HG3 H 2.190 0.020 2 178 22 22 GLU CA C 59.216 0.3 1 179 22 22 GLU CB C 28.931 0.3 1 180 22 22 GLU CG C 36.551 0.3 1 181 22 22 GLU N N 125.733 0.3 1 182 23 23 GLY H H 8.164 0.020 1 183 23 23 GLY HA2 H 4.399 0.020 2 184 23 23 GLY HA3 H 3.660 0.020 2 185 23 23 GLY C C 174.935 0.3 1 186 23 23 GLY CA C 45.783 0.3 1 187 23 23 GLY N N 114.662 0.3 1 188 24 24 SER H H 7.782 0.020 1 189 24 24 SER HA H 4.431 0.020 1 190 24 24 SER HB2 H 4.136 0.020 2 191 24 24 SER HB3 H 3.689 0.020 2 192 24 24 SER C C 175.149 0.3 1 193 24 24 SER CA C 59.020 0.3 1 194 24 24 SER CB C 64.809 0.3 1 195 24 24 SER N N 112.832 0.3 1 196 25 25 PHE H H 8.901 0.020 1 197 25 25 PHE HA H 4.036 0.020 1 198 25 25 PHE HB2 H 2.900 0.020 2 199 25 25 PHE HB3 H 2.744 0.020 2 200 25 25 PHE HD1 H 7.238 0.020 1 201 25 25 PHE HD2 H 7.238 0.020 1 202 25 25 PHE C C 173.035 0.3 1 203 25 25 PHE CA C 60.592 0.3 1 204 25 25 PHE CB C 39.488 0.3 1 205 25 25 PHE CD2 C 127.248 0.3 1 206 25 25 PHE N N 123.821 0.3 1 207 26 26 ASP H H 6.762 0.020 1 208 26 26 ASP HA H 4.348 0.020 1 209 26 26 ASP HB2 H 2.395 0.020 2 210 26 26 ASP HB3 H 2.326 0.020 2 211 26 26 ASP C C 176.243 0.3 1 212 26 26 ASP CA C 51.767 0.3 1 213 26 26 ASP CB C 42.857 0.3 1 214 26 26 ASP N N 126.116 0.3 1 215 27 27 HIS H H 8.600 0.020 1 216 27 27 HIS HA H 4.238 0.020 1 217 27 27 HIS HB2 H 2.007 0.020 2 218 27 27 HIS HB3 H 1.737 0.020 2 219 27 27 HIS HD2 H 6.466 0.020 1 220 27 27 HIS C C 174.454 0.3 1 221 27 27 HIS CA C 60.043 0.3 1 222 27 27 HIS CB C 28.499 0.3 1 223 27 27 HIS CD2 C 128.386 0.3 1 224 27 27 HIS N N 124.875 0.3 1 225 28 28 LYS H H 6.676 0.020 1 226 28 28 LYS HA H 3.892 0.020 1 227 28 28 LYS HB2 H 2.036 0.020 2 228 28 28 LYS HB3 H 1.768 0.020 2 229 28 28 LYS HG2 H 1.426 0.020 1 230 28 28 LYS HG3 H 1.426 0.020 1 231 28 28 LYS HD2 H 1.600 0.020 2 232 28 28 LYS HD3 H 1.569 0.020 2 233 28 28 LYS HE2 H 2.857 0.020 2 234 28 28 LYS HE3 H 2.741 0.020 2 235 28 28 LYS C C 179.517 0.3 1 236 28 28 LYS CA C 59.274 0.3 1 237 28 28 LYS CB C 30.875 0.3 1 238 28 28 LYS CG C 25.199 0.3 1 239 28 28 LYS CD C 28.298 0.3 1 240 28 28 LYS CE C 38.656 0.3 1 241 28 28 LYS N N 121.417 0.3 1 242 29 29 ALA H H 7.419 0.020 1 243 29 29 ALA HA H 3.957 0.020 1 244 29 29 ALA HB H 1.226 0.020 1 245 29 29 ALA C C 180.318 0.3 1 246 29 29 ALA CA C 54.379 0.3 1 247 29 29 ALA CB C 17.821 0.3 1 248 29 29 ALA N N 122.751 0.3 1 249 30 30 PHE H H 8.009 0.020 1 250 30 30 PHE HA H 3.975 0.020 1 251 30 30 PHE HB2 H 2.713 0.020 2 252 30 30 PHE HB3 H 2.642 0.020 2 253 30 30 PHE HD1 H 6.967 0.020 1 254 30 30 PHE HE1 H 6.552 0.020 1 255 30 30 PHE C C 177.018 0.3 1 256 30 30 PHE CA C 62.001 0.3 1 257 30 30 PHE CB C 39.181 0.3 1 258 30 30 PHE CD1 C 130.412 0.3 1 259 30 30 PHE CE1 C 128.673 0.3 1 260 30 30 PHE CZ C 125.807 0.3 1 261 30 30 PHE N N 119.495 0.3 1 262 31 31 PHE H H 8.971 0.020 1 263 31 31 PHE HA H 4.495 0.020 1 264 31 31 PHE HB2 H 3.126 0.020 2 265 31 31 PHE HB3 H 3.056 0.020 2 266 31 31 PHE HD1 H 7.329 0.020 1 267 31 31 PHE HE1 H 6.047 0.020 1 268 31 31 PHE C C 179.257 0.3 1 269 31 31 PHE CA C 59.298 0.3 1 270 31 31 PHE CB C 37.667 0.3 1 271 31 31 PHE CD1 C 128.436 0.3 1 272 31 31 PHE CE1 C 128.231 0.3 1 273 31 31 PHE CZ C 125.661 0.3 1 274 31 31 PHE N N 116.140 0.3 1 275 32 32 THR H H 8.122 0.020 1 276 32 32 THR HA H 4.125 0.020 1 277 32 32 THR HB H 3.651 0.020 1 278 32 32 THR HG1 H 4.392 0.020 1 279 32 32 THR HG2 H 1.130 0.020 1 280 32 32 THR C C 176.802 0.3 1 281 32 32 THR CA C 66.908 0.3 1 282 32 32 THR CB C 68.104 0.3 1 283 32 32 THR N N 114.800 0.3 1 284 33 33 LYS H H 8.136 0.020 1 285 33 33 LYS HA H 3.988 0.020 1 286 33 33 LYS HB2 H 1.823 0.020 2 287 33 33 LYS HB3 H 1.771 0.020 2 288 33 33 LYS HG2 H 1.307 0.020 2 289 33 33 LYS HG3 H 1.269 0.020 2 290 33 33 LYS HD2 H 1.622 0.020 2 291 33 33 LYS HD3 H 1.592 0.020 2 292 33 33 LYS HE2 H 2.970 0.020 2 293 33 33 LYS HE3 H 2.857 0.020 2 294 33 33 LYS C C 177.658 0.3 1 295 33 33 LYS CA C 58.319 0.3 1 296 33 33 LYS CB C 31.766 0.3 1 297 33 33 LYS CG C 24.111 0.3 1 298 33 33 LYS CD C 28.407 0.3 1 299 33 33 LYS CE C 41.602 0.3 1 300 33 33 LYS N N 123.375 0.3 1 301 34 34 VAL H H 8.159 0.020 1 302 34 34 VAL HA H 3.853 0.020 1 303 34 34 VAL HB H 1.600 0.020 1 304 34 34 VAL HG1 H 0.899 0.020 2 305 34 34 VAL HG2 H 0.625 0.020 2 306 34 34 VAL C C 174.952 0.3 1 307 34 34 VAL CA C 62.113 0.3 1 308 34 34 VAL CB C 31.106 0.3 1 309 34 34 VAL CG1 C 22.558 0.3 1 310 34 34 VAL CG2 C 21.458 0.3 1 311 34 34 VAL N N 110.198 0.3 1 312 35 35 GLY H H 7.247 0.020 1 313 35 35 GLY HA2 H 4.206 0.020 2 314 35 35 GLY HA3 H 3.892 0.020 2 315 35 35 GLY C C 175.963 0.3 1 316 35 35 GLY CA C 45.389 0.3 1 317 35 35 GLY N N 105.433 0.3 1 318 36 36 LEU H H 7.369 0.020 1 319 36 36 LEU HA H 3.997 0.020 1 320 36 36 LEU HB2 H 1.742 0.020 2 321 36 36 LEU HB3 H 1.567 0.020 2 322 36 36 LEU HG H 1.230 0.020 1 323 36 36 LEU HD1 H 0.926 0.020 2 324 36 36 LEU HD2 H 0.970 0.020 2 325 36 36 LEU C C 176.355 0.3 1 326 36 36 LEU CA C 56.984 0.3 1 327 36 36 LEU CB C 43.182 0.3 1 328 36 36 LEU CG C 24.484 0.3 1 329 36 36 LEU CD1 C 25.281 0.3 1 330 36 36 LEU CD2 C 25.280 0.3 1 331 36 36 LEU N N 118.829 0.3 1 332 37 37 ALA H H 7.867 0.020 1 333 37 37 ALA HA H 3.841 0.020 1 334 37 37 ALA HB H 1.338 0.020 1 335 37 37 ALA C C 177.152 0.3 1 336 37 37 ALA CA C 54.186 0.3 1 337 37 37 ALA CB C 17.385 0.3 1 338 37 37 ALA N N 117.065 0.3 1 339 38 38 ALA H H 7.100 0.020 1 340 38 38 ALA HA H 4.453 0.020 1 341 38 38 ALA HB H 1.408 0.020 1 342 38 38 ALA C C 177.818 0.3 1 343 38 38 ALA CA C 51.426 0.3 1 344 38 38 ALA CB C 19.417 0.3 1 345 38 38 ALA N N 117.272 0.3 1 346 39 39 LYS H H 7.292 0.020 1 347 39 39 LYS HA H 4.571 0.020 1 348 39 39 LYS HB2 H 2.221 0.020 2 349 39 39 LYS HB3 H 2.111 0.020 2 350 39 39 LYS HG2 H 1.358 0.020 2 351 39 39 LYS HG3 H 1.220 0.020 2 352 39 39 LYS HD2 H 1.754 0.020 2 353 39 39 LYS HD3 H 1.700 0.020 2 354 39 39 LYS HE2 H 2.674 0.020 2 355 39 39 LYS HE3 H 2.561 0.020 2 356 39 39 LYS C C 175.768 0.3 1 357 39 39 LYS CA C 53.547 0.3 1 358 39 39 LYS CB C 32.449 0.3 1 359 39 39 LYS CG C 24.877 0.3 1 360 39 39 LYS CD C 27.219 0.3 1 361 39 39 LYS CE C 40.990 0.3 1 362 39 39 LYS N N 117.177 0.3 1 363 40 40 SER H H 9.065 0.020 1 364 40 40 SER HA H 4.445 0.020 1 365 40 40 SER HB2 H 4.340 0.020 2 366 40 40 SER HB3 H 4.273 0.020 2 367 40 40 SER C C 174.847 0.3 1 368 40 40 SER CA C 57.042 0.3 1 369 40 40 SER CB C 65.370 0.3 1 370 40 40 SER N N 115.750 0.3 1 371 41 41 PRO HA H 4.750 0.020 1 372 41 41 PRO HB2 H 2.020 0.020 2 373 41 41 PRO HB3 H 1.970 0.020 2 374 41 41 PRO CA C 65.950 0.3 1 375 41 41 PRO CB C 30.380 0.3 1 376 42 42 ALA H H 8.440 0.020 1 377 42 42 ALA HA H 3.824 0.020 1 378 42 42 ALA HB H 0.999 0.020 1 379 42 42 ALA C C 180.776 0.3 1 380 42 42 ALA CA C 55.006 0.3 1 381 42 42 ALA CB C 18.458 0.3 1 382 42 42 ALA N N 120.862 0.3 1 383 43 43 ASP H H 8.599 0.020 1 384 43 43 ASP HA H 4.174 0.020 1 385 43 43 ASP HB2 H 2.606 0.020 2 386 43 43 ASP HB3 H 2.523 0.020 2 387 43 43 ASP C C 180.232 0.3 1 388 43 43 ASP CA C 57.757 0.3 1 389 43 43 ASP CB C 40.814 0.3 1 390 43 43 ASP N N 117.844 0.3 1 391 44 44 ILE H H 8.278 0.020 1 392 44 44 ILE HA H 3.481 0.020 1 393 44 44 ILE HB H 1.920 0.020 1 394 44 44 ILE HG12 H 1.579 0.020 2 395 44 44 ILE HG13 H 1.678 0.020 2 396 44 44 ILE HG2 H 0.900 0.020 1 397 44 44 ILE HD1 H 0.711 0.020 1 398 44 44 ILE C C 178.000 0.3 1 399 44 44 ILE CA C 65.798 0.3 1 400 44 44 ILE CB C 37.369 0.3 1 401 44 44 ILE CG1 C 26.980 0.3 1 402 44 44 ILE CG2 C 18.072 0.3 1 403 44 44 ILE CD1 C 12.932 0.3 1 404 44 44 ILE N N 120.346 0.3 1 405 45 45 LYS H H 8.037 0.020 1 406 45 45 LYS HA H 3.941 0.020 1 407 45 45 LYS HB2 H 1.960 0.020 2 408 45 45 LYS HB3 H 1.864 0.020 2 409 45 45 LYS HG2 H 0.899 0.020 1 410 45 45 LYS HG3 H 0.899 0.020 1 411 45 45 LYS HD2 H 1.613 0.020 2 412 45 45 LYS HD3 H 1.391 0.020 2 413 45 45 LYS HE2 H 3.150 0.020 2 414 45 45 LYS HE3 H 3.104 0.020 2 415 45 45 LYS CA C 59.365 0.3 1 416 45 45 LYS CB C 31.701 0.3 1 417 45 45 LYS CG C 24.400 0.3 1 418 45 45 LYS CD C 28.750 0.3 1 419 45 45 LYS CE C 43.113 0.3 1 420 45 45 LYS N N 120.082 0.3 1 421 46 46 LYS H H 7.393 0.020 1 422 46 46 LYS HA H 4.103 0.020 1 423 46 46 LYS HB2 H 1.937 0.020 2 424 46 46 LYS HB3 H 1.864 0.020 2 425 46 46 LYS HG2 H 1.557 0.020 2 426 46 46 LYS HG3 H 1.413 0.020 2 427 46 46 LYS HD2 H 1.687 0.020 2 428 46 46 LYS HD3 H 1.626 0.020 2 429 46 46 LYS HE2 H 2.971 0.020 2 430 46 46 LYS HE3 H 2.858 0.020 2 431 46 46 LYS C C 179.367 0.3 1 432 46 46 LYS CA C 59.169 0.3 1 433 46 46 LYS CB C 31.735 0.3 1 434 46 46 LYS CG C 24.821 0.3 1 435 46 46 LYS CD C 28.324 0.3 1 436 46 46 LYS CE C 41.781 0.3 1 437 46 46 LYS N N 118.025 0.3 1 438 47 47 VAL H H 7.739 0.020 1 439 47 47 VAL HA H 3.659 0.020 1 440 47 47 VAL HB H 2.464 0.020 1 441 47 47 VAL HG1 H 0.949 0.020 2 442 47 47 VAL HG2 H 0.766 0.020 2 443 47 47 VAL C C 177.210 0.3 1 444 47 47 VAL CA C 66.219 0.3 1 445 47 47 VAL CB C 31.469 0.3 1 446 47 47 VAL CG1 C 20.597 0.3 1 447 47 47 VAL CG2 C 20.611 0.3 1 448 47 47 VAL N N 118.361 0.3 1 449 48 48 PHE H H 8.685 0.020 1 450 48 48 PHE HA H 4.116 0.020 1 451 48 48 PHE HB2 H 3.137 0.020 2 452 48 48 PHE HB3 H 3.343 0.020 2 453 48 48 PHE HD1 H 7.115 0.020 1 454 48 48 PHE HE1 H 6.864 0.020 1 455 48 48 PHE CA C 63.021 0.3 1 456 48 48 PHE CB C 38.798 0.3 1 457 48 48 PHE CD1 C 129.712 0.3 1 458 48 48 PHE CE1 C 128.159 0.3 1 459 48 48 PHE N N 121.241 0.3 1 460 49 49 GLU H H 8.067 0.020 1 461 49 49 GLU HA H 3.910 0.020 1 462 49 49 GLU HB2 H 2.159 0.020 2 463 49 49 GLU HB3 H 1.944 0.020 2 464 49 49 GLU HG2 H 2.676 0.020 2 465 49 49 GLU HG3 H 2.368 0.020 2 466 49 49 GLU C C 177.568 0.3 1 467 49 49 GLU CA C 58.670 0.3 1 468 49 49 GLU CB C 29.857 0.3 1 469 49 49 GLU CG C 36.496 0.3 1 470 49 49 GLU N N 113.952 0.3 1 471 50 50 ILE H H 7.119 0.020 1 472 50 50 ILE HA H 3.568 0.020 1 473 50 50 ILE HB H 1.938 0.020 1 474 50 50 ILE HG2 H 0.596 0.020 1 475 50 50 ILE HD1 H 0.568 0.020 1 476 50 50 ILE C C 176.409 0.3 1 477 50 50 ILE CA C 62.959 0.3 1 478 50 50 ILE CB C 37.416 0.3 1 479 50 50 ILE CG1 C 30.683 0.3 1 480 50 50 ILE CG2 C 17.205 0.3 1 481 50 50 ILE CD1 C 12.263 0.3 1 482 50 50 ILE N N 117.143 0.3 1 483 51 51 ILE H H 7.266 0.020 1 484 51 51 ILE HA H 3.619 0.020 1 485 51 51 ILE HB H 1.579 0.020 1 486 51 51 ILE HG13 H 1.330 0.020 1 487 51 51 ILE HD1 H 0.673 0.020 1 488 51 51 ILE C C 177.533 0.3 1 489 51 51 ILE CA C 62.488 0.3 1 490 51 51 ILE CB C 36.297 0.3 1 491 51 51 ILE CD1 C 13.452 0.3 1 492 51 51 ILE N N 115.973 0.3 1 493 52 52 ASP H H 7.499 0.020 1 494 52 52 ASP HA H 4.487 0.020 1 495 52 52 ASP HB2 H 2.408 0.020 1 496 52 52 ASP C C 176.581 0.3 1 497 52 52 ASP CA C 51.199 0.3 1 498 52 52 ASP CB C 37.573 0.3 1 499 52 52 ASP N N 118.112 0.3 1 500 53 53 GLN H H 7.458 0.020 1 501 53 53 GLN HA H 3.812 0.020 1 502 53 53 GLN HB2 H 2.139 0.020 2 503 53 53 GLN HB3 H 1.874 0.020 2 504 53 53 GLN HG2 H 2.313 0.020 2 505 53 53 GLN HG3 H 2.252 0.020 2 506 53 53 GLN C C 177.526 0.3 1 507 53 53 GLN CA C 59.305 0.3 1 508 53 53 GLN CB C 29.229 0.3 1 509 53 53 GLN CG C 36.129 0.3 1 510 53 53 GLN N N 125.703 0.3 1 511 54 54 ASP H H 8.288 0.020 1 512 54 54 ASP HA H 4.545 0.020 1 513 54 54 ASP HB2 H 3.020 0.020 2 514 54 54 ASP HB3 H 2.662 0.020 2 515 54 54 ASP C C 175.960 0.3 1 516 54 54 ASP CA C 52.556 0.3 1 517 54 54 ASP CB C 39.467 0.3 1 518 54 54 ASP N N 114.543 0.3 1 519 55 55 LYS H H 7.847 0.020 1 520 55 55 LYS HA H 3.995 0.020 1 521 55 55 LYS HB2 H 1.989 0.020 2 522 55 55 LYS HB3 H 1.827 0.020 2 523 55 55 LYS HG2 H 1.393 0.020 2 524 55 55 LYS HG3 H 1.619 0.020 2 525 55 55 LYS HD2 H 1.793 0.020 2 526 55 55 LYS HD3 H 1.750 0.020 2 527 55 55 LYS HE2 H 2.982 0.020 2 528 55 55 LYS HE3 H 2.909 0.020 2 529 55 55 LYS C C 176.134 0.3 1 530 55 55 LYS CA C 56.397 0.3 1 531 55 55 LYS CB C 28.025 0.3 1 532 55 55 LYS CG C 24.917 0.3 1 533 55 55 LYS CD C 25.951 0.3 1 534 55 55 LYS CE C 41.910 0.3 1 535 55 55 LYS N N 116.545 0.3 1 536 56 56 SER H H 8.950 0.020 1 537 56 56 SER HA H 4.358 0.020 1 538 56 56 SER HB2 H 4.282 0.020 2 539 56 56 SER HB3 H 4.097 0.020 2 540 56 56 SER CA C 58.919 0.3 1 541 56 56 SER CB C 65.076 0.3 1 542 56 56 SER N N 117.073 0.3 1 543 57 57 ASP H H 10.006 0.020 1 544 57 57 ASP HA H 4.052 0.020 1 545 57 57 ASP HB2 H 3.071 0.020 2 546 57 57 ASP HB3 H 2.545 0.020 2 547 57 57 ASP C C 179.954 0.3 1 548 57 57 ASP CA C 57.215 0.3 1 549 57 57 ASP CB C 39.071 0.3 1 550 57 57 ASP N N 118.186 0.3 1 551 58 58 PHE H H 7.903 0.020 1 552 58 58 PHE HA H 5.086 0.020 1 553 58 58 PHE HB2 H 2.834 0.020 2 554 58 58 PHE HB3 H 2.415 0.020 2 555 58 58 PHE HD1 H 6.950 0.020 1 556 58 58 PHE HE1 H 6.753 0.020 1 557 58 58 PHE C C 173.878 0.3 1 558 58 58 PHE CA C 56.485 0.3 1 559 58 58 PHE CB C 44.232 0.3 1 560 58 58 PHE CD1 C 130.077 0.3 1 561 58 58 PHE CE1 C 127.297 0.3 1 562 58 58 PHE N N 111.965 0.3 1 563 59 59 VAL H H 9.950 0.020 1 564 59 59 VAL HA H 4.785 0.020 1 565 59 59 VAL HB H 1.859 0.020 1 566 59 59 VAL HG1 H 0.129 0.020 2 567 59 59 VAL HG2 H 0.678 0.020 2 568 59 59 VAL C C 176.193 0.3 1 569 59 59 VAL CA C 61.091 0.3 1 570 59 59 VAL CB C 31.157 0.3 1 571 59 59 VAL CG1 C 22.175 0.3 1 572 59 59 VAL CG2 C 21.970 0.3 1 573 59 59 VAL N N 126.597 0.3 1 574 60 60 GLU H H 7.579 0.020 1 575 60 60 GLU HA H 4.439 0.020 1 576 60 60 GLU HB2 H 2.569 0.020 2 577 60 60 GLU HB3 H 2.525 0.020 2 578 60 60 GLU HG2 H 2.084 0.020 2 579 60 60 GLU HG3 H 2.017 0.020 2 580 60 60 GLU C C 177.177 0.3 1 581 60 60 GLU CA C 57.092 0.3 1 582 60 60 GLU CB C 29.044 0.3 1 583 60 60 GLU CG C 36.486 0.3 1 584 60 60 GLU N N 125.827 0.3 1 585 61 61 GLU H H 9.430 0.020 1 586 61 61 GLU HA H 3.528 0.020 1 587 61 61 GLU HB2 H 2.033 0.020 2 588 61 61 GLU HB3 H 1.988 0.020 2 589 61 61 GLU HG2 H 2.239 0.020 2 590 61 61 GLU HG3 H 2.192 0.020 2 591 61 61 GLU CA C 61.313 0.3 1 592 61 61 GLU CB C 28.996 0.3 1 593 61 61 GLU CG C 36.149 0.3 1 594 61 61 GLU N N 122.421 0.3 1 595 62 62 ASP H H 8.733 0.020 1 596 62 62 ASP HA H 4.270 0.020 1 597 62 62 ASP HB2 H 2.677 0.020 2 598 62 62 ASP HB3 H 2.572 0.020 2 599 62 62 ASP C C 178.385 0.3 1 600 62 62 ASP CA C 57.037 0.3 1 601 62 62 ASP CB C 40.009 0.3 1 602 62 62 ASP N N 114.991 0.3 1 603 63 63 GLU H H 7.104 0.020 1 604 63 63 GLU HA H 3.709 0.020 1 605 63 63 GLU HB2 H 2.016 0.020 2 606 63 63 GLU HB3 H 1.863 0.020 2 607 63 63 GLU HG2 H 2.316 0.020 2 608 63 63 GLU HG3 H 2.090 0.020 2 609 63 63 GLU C C 179.901 0.3 1 610 63 63 GLU CA C 57.305 0.3 1 611 63 63 GLU CB C 30.119 0.3 1 612 63 63 GLU CG C 36.734 0.3 1 613 63 63 GLU N N 117.773 0.3 1 614 64 64 LEU H H 8.091 0.020 1 615 64 64 LEU HA H 3.834 0.020 1 616 64 64 LEU HB2 H 1.543 0.020 2 617 64 64 LEU HB3 H 1.455 0.020 2 618 64 64 LEU HG H 1.935 0.020 1 619 64 64 LEU HD1 H 0.720 0.020 2 620 64 64 LEU HD2 H 0.995 0.020 2 621 64 64 LEU C C 178.748 0.3 1 622 64 64 LEU CA C 55.981 0.3 1 623 64 64 LEU CB C 41.173 0.3 1 624 64 64 LEU CG C 25.846 0.3 1 625 64 64 LEU CD1 C 23.028 0.3 1 626 64 64 LEU CD2 C 24.573 0.3 1 627 64 64 LEU N N 121.928 0.3 1 628 65 65 LYS H H 7.918 0.020 1 629 65 65 LYS HA H 4.106 0.020 1 630 65 65 LYS HB2 H 1.935 0.020 2 631 65 65 LYS HB3 H 1.873 0.020 2 632 65 65 LYS HG2 H 1.426 0.020 2 633 65 65 LYS HG3 H 1.349 0.020 2 634 65 65 LYS HD2 H 1.776 0.020 2 635 65 65 LYS HD3 H 1.723 0.020 2 636 65 65 LYS HE2 H 2.984 0.020 2 637 65 65 LYS HE3 H 2.953 0.020 2 638 65 65 LYS C C 178.748 0.3 1 639 65 65 LYS CA C 59.251 0.3 1 640 65 65 LYS CB C 32.168 0.3 1 641 65 65 LYS CG C 24.289 0.3 1 642 65 65 LYS CD C 28.617 0.3 1 643 65 65 LYS CE C 42.679 0.3 1 644 65 65 LYS N N 118.022 0.3 1 645 66 66 LEU H H 6.929 0.020 1 646 66 66 LEU HA H 4.427 0.020 1 647 66 66 LEU HB2 H 1.767 0.020 2 648 66 66 LEU HB3 H 1.606 0.020 2 649 66 66 LEU HG H 1.917 0.020 1 650 66 66 LEU HD1 H 0.727 0.020 2 651 66 66 LEU HD2 H 0.894 0.020 2 652 66 66 LEU C C 176.889 0.3 1 653 66 66 LEU CA C 53.945 0.3 1 654 66 66 LEU CB C 42.323 0.3 1 655 66 66 LEU CG C 26.615 0.3 1 656 66 66 LEU CD1 C 25.751 0.3 1 657 66 66 LEU CD2 C 25.160 0.3 1 658 66 66 LEU N N 115.892 0.3 1 659 67 67 PHE H H 7.706 0.020 1 660 67 67 PHE HA H 3.834 0.020 1 661 67 67 PHE HB2 H 2.598 0.020 2 662 67 67 PHE HB3 H 2.579 0.020 2 663 67 67 PHE HD1 H 7.284 0.020 1 664 67 67 PHE HE1 H 6.960 0.020 1 665 67 67 PHE C C 178.011 0.3 1 666 67 67 PHE CA C 62.659 0.3 1 667 67 67 PHE CB C 42.211 0.3 1 668 67 67 PHE CD1 C 127.592 0.3 1 669 67 67 PHE CE1 C 129.750 0.3 1 670 67 67 PHE N N 118.855 0.3 1 671 68 68 LEU H H 9.335 0.020 1 672 68 68 LEU HA H 3.815 0.020 1 673 68 68 LEU HB2 H 1.512 0.020 2 674 68 68 LEU HB3 H 1.466 0.020 2 675 68 68 LEU HG H 1.217 0.020 1 676 68 68 LEU HD1 H 0.731 0.020 2 677 68 68 LEU HD2 H 0.999 0.020 2 678 68 68 LEU C C 179.922 0.3 1 679 68 68 LEU CA C 57.280 0.3 1 680 68 68 LEU CB C 41.393 0.3 1 681 68 68 LEU CG C 29.482 0.3 1 682 68 68 LEU CD1 C 26.007 0.3 1 683 68 68 LEU CD2 C 22.189 0.3 1 684 68 68 LEU N N 113.779 0.3 1 685 69 69 GLN H H 7.650 0.020 1 686 69 69 GLN HA H 4.541 0.020 1 687 69 69 GLN HB2 H 2.062 0.020 2 688 69 69 GLN HB3 H 2.095 0.020 2 689 69 69 GLN HG2 H 2.574 0.020 2 690 69 69 GLN HG3 H 2.421 0.020 2 691 69 69 GLN C C 177.000 0.3 1 692 69 69 GLN CA C 56.831 0.3 1 693 69 69 GLN CB C 26.230 0.3 1 694 69 69 GLN CG C 34.021 0.3 1 695 69 69 GLN N N 116.070 0.3 1 696 70 70 ASN H H 7.110 0.020 1 697 70 70 ASN HA H 4.129 0.020 1 698 70 70 ASN HB2 H 2.036 0.020 2 699 70 70 ASN HB3 H 2.002 0.020 2 700 70 70 ASN C C 174.076 0.3 1 701 70 70 ASN CA C 54.997 0.3 1 702 70 70 ASN CB C 39.592 0.3 1 703 70 70 ASN N N 112.647 0.3 1 704 71 71 PHE H H 7.702 0.020 1 705 71 71 PHE HA H 4.164 0.020 1 706 71 71 PHE HB2 H 3.207 0.020 2 707 71 71 PHE HB3 H 3.077 0.020 2 708 71 71 PHE HD1 H 7.191 0.020 1 709 71 71 PHE HE1 H 6.554 0.020 1 710 71 71 PHE C C 175.448 0.3 1 711 71 71 PHE CA C 59.198 0.3 1 712 71 71 PHE CB C 38.658 0.3 1 713 71 71 PHE CD1 C 128.898 0.3 1 714 71 71 PHE CE1 C 128.390 0.3 1 715 71 71 PHE N N 114.838 0.3 1 716 72 72 SER H H 7.269 0.020 1 717 72 72 SER HA H 4.376 0.020 1 718 72 72 SER HB2 H 3.742 0.020 2 719 72 72 SER HB3 H 3.688 0.020 2 720 72 72 SER C C 175.633 0.3 1 721 72 72 SER CA C 59.651 0.3 1 722 72 72 SER CB C 64.747 0.3 1 723 72 72 SER N N 111.157 0.3 1 724 73 73 ALA H H 8.884 0.020 1 725 73 73 ALA HA H 4.365 0.020 1 726 73 73 ALA HB H 1.400 0.020 1 727 73 73 ALA C C 178.486 0.3 1 728 73 73 ALA CA C 54.539 0.3 1 729 73 73 ALA CB C 17.797 0.3 1 730 73 73 ALA N N 131.403 0.3 1 731 74 74 GLY H H 8.240 0.020 1 732 74 74 GLY HA2 H 4.024 0.020 2 733 74 74 GLY HA3 H 3.713 0.020 2 734 74 74 GLY C C 174.194 0.3 1 735 74 74 GLY CA C 44.790 0.3 1 736 74 74 GLY N N 104.316 0.3 1 737 75 75 ALA H H 7.587 0.020 1 738 75 75 ALA HA H 4.244 0.020 1 739 75 75 ALA HB H 1.306 0.020 1 740 75 75 ALA C C 176.287 0.3 1 741 75 75 ALA CA C 51.366 0.3 1 742 75 75 ALA CB C 20.753 0.3 1 743 75 75 ALA N N 122.060 0.3 1 744 76 76 ARG H H 8.304 0.020 1 745 76 76 ARG HA H 4.273 0.020 1 746 76 76 ARG HB2 H 1.793 0.020 2 747 76 76 ARG HB3 H 1.747 0.020 2 748 76 76 ARG HG2 H 1.679 0.020 2 749 76 76 ARG HG3 H 1.445 0.020 2 750 76 76 ARG HD2 H 3.258 0.020 2 751 76 76 ARG HD3 H 3.022 0.020 2 752 76 76 ARG C C 175.608 0.3 1 753 76 76 ARG CA C 54.996 0.3 1 754 76 76 ARG CB C 29.701 0.3 1 755 76 76 ARG CG C 25.233 0.3 1 756 76 76 ARG CD C 42.807 0.3 1 757 76 76 ARG N N 117.894 0.3 1 758 77 77 ALA H H 8.305 0.020 1 759 77 77 ALA HA H 4.318 0.020 1 760 77 77 ALA HB H 1.252 0.020 1 761 77 77 ALA C C 178.716 0.3 1 762 77 77 ALA CA C 51.573 0.3 1 763 77 77 ALA CB C 18.749 0.3 1 764 77 77 ALA N N 120.445 0.3 1 765 78 78 LEU H H 8.739 0.020 1 766 78 78 LEU HA H 4.357 0.020 1 767 78 78 LEU HB2 H 1.929 0.020 2 768 78 78 LEU HB3 H 1.710 0.020 2 769 78 78 LEU HG H 1.441 0.020 1 770 78 78 LEU HD1 H 0.171 0.020 2 771 78 78 LEU HD2 H 0.486 0.020 2 772 78 78 LEU C C 177.417 0.3 1 773 78 78 LEU CA C 54.531 0.3 1 774 78 78 LEU CB C 41.407 0.3 1 775 78 78 LEU CD1 C 22.279 0.3 1 776 78 78 LEU CD2 C 25.722 0.3 1 777 78 78 LEU N N 122.031 0.3 1 778 79 79 SER H H 9.768 0.020 1 779 79 79 SER HA H 4.504 0.020 1 780 79 79 SER HB2 H 4.064 0.020 2 781 79 79 SER HB3 H 4.010 0.020 2 782 79 79 SER CA C 57.060 0.3 1 783 79 79 SER CB C 65.419 0.3 1 784 79 79 SER N N 117.149 0.3 1 785 80 80 ASP H H 7.048 0.020 1 786 80 80 ASP HA H 4.765 0.020 1 787 80 80 ASP HB2 H 2.468 0.020 1 788 80 80 ASP CA C 54.458 0.3 1 789 80 80 ASP N N 113.933 0.3 1 790 81 81 ALA H H 8.259 0.020 1 791 81 81 ALA HA H 4.764 0.020 1 792 81 81 ALA HB H 1.383 0.020 1 793 81 81 ALA C C 180.199 0.3 1 794 81 81 ALA CA C 55.165 0.3 1 795 81 81 ALA CB C 17.591 0.3 1 796 81 81 ALA N N 123.571 0.3 1 797 82 82 GLU H H 8.111 0.020 1 798 82 82 GLU HA H 4.061 0.020 1 799 82 82 GLU HB2 H 1.991 0.020 2 800 82 82 GLU HB3 H 1.950 0.020 2 801 82 82 GLU HG2 H 2.582 0.020 2 802 82 82 GLU HG3 H 2.524 0.020 2 803 82 82 GLU C C 180.445 0.3 1 804 82 82 GLU CA C 58.616 0.3 1 805 82 82 GLU CB C 32.064 0.3 1 806 82 82 GLU CG C 36.725 0.3 1 807 82 82 GLU N N 117.065 0.3 1 808 83 83 THR H H 8.706 0.020 1 809 83 83 THR HA H 3.893 0.020 1 810 83 83 THR HB H 3.844 0.020 1 811 83 83 THR HG2 H 1.096 0.020 1 812 83 83 THR CA C 68.863 0.3 1 813 83 83 THR CB C 68.982 0.3 1 814 83 83 THR CG2 C 22.181 0.3 1 815 83 83 THR N N 117.384 0.3 1 816 84 84 LYS H H 8.216 0.020 1 817 84 84 LYS HA H 3.933 0.020 1 818 84 84 LYS HB2 H 1.973 0.020 2 819 84 84 LYS HB3 H 1.825 0.020 2 820 84 84 LYS HG2 H 1.138 0.020 2 821 84 84 LYS HG3 H 1.114 0.020 2 822 84 84 LYS HD2 H 1.610 0.020 2 823 84 84 LYS HD3 H 1.466 0.020 2 824 84 84 LYS HE2 H 3.239 0.020 2 825 84 84 LYS HE3 H 3.083 0.020 2 826 84 84 LYS C C 179.421 0.3 1 827 84 84 LYS CA C 59.307 0.3 1 828 84 84 LYS CB C 32.026 0.3 1 829 84 84 LYS CG C 24.067 0.3 1 830 84 84 LYS CE C 38.975 0.3 1 831 84 84 LYS N N 120.204 0.3 1 832 85 85 VAL H H 7.579 0.020 1 833 85 85 VAL HA H 3.611 0.020 1 834 85 85 VAL HB H 2.151 0.020 1 835 85 85 VAL HG1 H 1.069 0.020 2 836 85 85 VAL HG2 H 1.154 0.020 2 837 85 85 VAL C C 177.992 0.3 1 838 85 85 VAL CA C 66.492 0.3 1 839 85 85 VAL CB C 32.084 0.3 1 840 85 85 VAL CG1 C 21.270 0.3 1 841 85 85 VAL CG2 C 22.349 0.3 1 842 85 85 VAL N N 119.175 0.3 1 843 86 86 PHE H H 7.695 0.020 1 844 86 86 PHE HA H 4.325 0.020 1 845 86 86 PHE HB2 H 3.533 0.020 2 846 86 86 PHE HB3 H 3.315 0.020 2 847 86 86 PHE HD1 H 6.861 0.020 1 848 86 86 PHE HE1 H 6.190 0.020 1 849 86 86 PHE C C 176.601 0.3 1 850 86 86 PHE CA C 57.070 0.3 1 851 86 86 PHE CB C 38.899 0.3 1 852 86 86 PHE CD1 C 128.921 0.3 1 853 86 86 PHE CE1 C 128.810 0.3 1 854 86 86 PHE N N 122.274 0.3 1 855 87 87 LEU H H 8.673 0.020 1 856 87 87 LEU HA H 3.651 0.020 1 857 87 87 LEU HB2 H 1.488 0.020 2 858 87 87 LEU HB3 H 1.353 0.020 2 859 87 87 LEU HG H 1.126 0.020 1 860 87 87 LEU HD1 H 0.573 0.020 2 861 87 87 LEU HD2 H 0.759 0.020 2 862 87 87 LEU CA C 58.100 0.3 1 863 87 87 LEU CB C 42.110 0.3 1 864 87 87 LEU CG C 25.976 0.3 1 865 87 87 LEU CD1 C 22.464 0.3 1 866 87 87 LEU CD2 C 22.464 0.3 1 867 87 87 LEU N N 117.740 0.3 1 868 88 88 LYS H H 8.144 0.020 1 869 88 88 LYS HA H 3.946 0.020 1 870 88 88 LYS HB2 H 1.988 0.020 2 871 88 88 LYS HB3 H 1.849 0.020 2 872 88 88 LYS HG2 H 1.049 0.020 2 873 88 88 LYS HG3 H 0.747 0.020 2 874 88 88 LYS HD2 H 1.480 0.020 2 875 88 88 LYS HD3 H 1.554 0.020 2 876 88 88 LYS HE2 H 2.571 0.020 2 877 88 88 LYS HE3 H 2.531 0.020 2 878 88 88 LYS C C 178.588 0.3 1 879 88 88 LYS CA C 58.106 0.3 1 880 88 88 LYS CB C 32.007 0.3 1 881 88 88 LYS CG C 22.704 0.3 1 882 88 88 LYS CD C 27.944 0.3 1 883 88 88 LYS CE C 41.597 0.3 1 884 88 88 LYS N N 116.346 0.3 1 885 89 89 ALA H H 7.701 0.020 1 886 89 89 ALA HA H 4.022 0.020 1 887 89 89 ALA HB H 1.469 0.020 1 888 89 89 ALA C C 179.264 0.3 1 889 89 89 ALA CA C 54.009 0.3 1 890 89 89 ALA CB C 18.361 0.3 1 891 89 89 ALA N N 118.289 0.3 1 892 90 90 GLY H H 7.559 0.020 1 893 90 90 GLY HA2 H 4.420 0.020 2 894 90 90 GLY HA3 H 3.636 0.020 2 895 90 90 GLY C C 174.590 0.3 1 896 90 90 GLY CA C 46.218 0.3 1 897 90 90 GLY N N 102.042 0.3 1 898 91 91 ASP H H 8.331 0.020 1 899 91 91 ASP HA H 4.764 0.020 1 900 91 91 ASP HB2 H 2.798 0.020 2 901 91 91 ASP HB3 H 2.690 0.020 2 902 91 91 ASP C C 176.223 0.3 1 903 91 91 ASP CA C 53.484 0.3 1 904 91 91 ASP CB C 39.412 0.3 1 905 91 91 ASP N N 119.916 0.3 1 906 92 92 SER H H 8.566 0.020 1 907 92 92 SER HA H 4.276 0.020 1 908 92 92 SER HB2 H 3.983 0.020 2 909 92 92 SER HB3 H 3.918 0.020 2 910 92 92 SER C C 176.038 0.3 1 911 92 92 SER CA C 59.931 0.3 1 912 92 92 SER CB C 63.192 0.3 1 913 92 92 SER N N 123.337 0.3 1 914 93 93 ASP H H 8.590 0.020 1 915 93 93 ASP HA H 4.663 0.020 1 916 93 93 ASP HB2 H 3.024 0.020 2 917 93 93 ASP HB3 H 2.566 0.020 2 918 93 93 ASP C C 178.107 0.3 1 919 93 93 ASP CA C 53.327 0.3 1 920 93 93 ASP CB C 39.673 0.3 1 921 93 93 ASP N N 118.429 0.3 1 922 94 94 GLY H H 7.540 0.020 1 923 94 94 GLY HA2 H 3.915 0.020 2 924 94 94 GLY HA3 H 3.802 0.020 2 925 94 94 GLY C C 175.008 0.3 1 926 94 94 GLY CA C 47.470 0.3 1 927 94 94 GLY N N 108.400 0.3 1 928 95 95 ASP H H 8.439 0.020 1 929 95 95 ASP HA H 4.433 0.020 1 930 95 95 ASP HB2 H 2.856 0.020 2 931 95 95 ASP HB3 H 2.410 0.020 2 932 95 95 ASP C C 177.434 0.3 1 933 95 95 ASP CA C 53.447 0.3 1 934 95 95 ASP CB C 39.850 0.3 1 935 95 95 ASP N N 120.825 0.3 1 936 96 96 GLY H H 10.279 0.020 1 937 96 96 GLY HA2 H 3.997 0.020 2 938 96 96 GLY HA3 H 3.398 0.020 2 939 96 96 GLY C C 172.596 0.3 1 940 96 96 GLY CA C 45.757 0.3 1 941 96 96 GLY N N 111.919 0.3 1 942 97 97 LYS H H 7.911 0.020 1 943 97 97 LYS HA H 4.661 0.020 1 944 97 97 LYS HB2 H 1.647 0.020 2 945 97 97 LYS HB3 H 1.515 0.020 2 946 97 97 LYS HG2 H 0.787 0.020 2 947 97 97 LYS HG3 H 0.603 0.020 2 948 97 97 LYS HD2 H 1.007 0.020 2 949 97 97 LYS HD3 H 0.947 0.020 2 950 97 97 LYS HE2 H 2.944 0.020 2 951 97 97 LYS HE3 H 2.891 0.020 2 952 97 97 LYS C C 174.413 0.3 1 953 97 97 LYS CA C 53.867 0.3 1 954 97 97 LYS CB C 36.319 0.3 1 955 97 97 LYS CG C 22.770 0.3 1 956 97 97 LYS CD C 24.288 0.3 1 957 97 97 LYS CE C 41.455 0.3 1 958 97 97 LYS N N 116.027 0.3 1 959 98 98 ILE H H 8.831 0.020 1 960 98 98 ILE HA H 5.121 0.020 1 961 98 98 ILE HB H 1.958 0.020 1 962 98 98 ILE HG12 H 0.944 0.020 2 963 98 98 ILE HG13 H 0.912 0.020 2 964 98 98 ILE HG2 H 1.135 0.020 1 965 98 98 ILE HD1 H 0.740 0.020 1 966 98 98 ILE C C 176.291 0.3 1 967 98 98 ILE CA C 59.329 0.3 1 968 98 98 ILE CB C 39.292 0.3 1 969 98 98 ILE CG1 C 27.535 0.3 1 970 98 98 ILE CG2 C 17.597 0.3 1 971 98 98 ILE CD1 C 12.446 0.3 1 972 98 98 ILE N N 122.898 0.3 1 973 99 99 GLY H H 9.685 0.020 1 974 99 99 GLY HA2 H 4.038 0.020 2 975 99 99 GLY HA3 H 4.012 0.020 2 976 99 99 GLY C C 174.398 0.3 1 977 99 99 GLY CA C 44.154 0.3 1 978 99 99 GLY N N 116.514 0.3 1 979 100 100 VAL H H 8.441 0.020 1 980 100 100 VAL HA H 4.112 0.020 1 981 100 100 VAL HB H 2.537 0.020 1 982 100 100 VAL HG1 H 0.407 0.020 2 983 100 100 VAL HG2 H 0.586 0.020 2 984 100 100 VAL C C 177.434 0.3 1 985 100 100 VAL CA C 57.801 0.3 1 986 100 100 VAL CB C 30.505 0.3 1 987 100 100 VAL CG1 C 21.864 0.3 1 988 100 100 VAL CG2 C 18.632 0.3 1 989 100 100 VAL N N 121.099 0.3 1 990 101 101 ASP H H 8.070 0.020 1 991 101 101 ASP HA H 4.342 0.020 1 992 101 101 ASP HB2 H 2.601 0.020 2 993 101 101 ASP HB3 H 2.529 0.020 2 994 101 101 ASP C C 179.320 0.3 1 995 101 101 ASP CA C 56.948 0.3 1 996 101 101 ASP CB C 39.354 0.3 1 997 101 101 ASP N N 121.959 0.3 1 998 102 102 GLU H H 7.836 0.020 1 999 102 102 GLU HA H 4.062 0.020 1 1000 102 102 GLU HB2 H 2.536 0.020 2 1001 102 102 GLU HB3 H 2.464 0.020 2 1002 102 102 GLU HG2 H 2.584 0.020 2 1003 102 102 GLU HG3 H 2.540 0.020 2 1004 102 102 GLU C C 179.818 0.3 1 1005 102 102 GLU CA C 58.318 0.3 1 1006 102 102 GLU CB C 30.257 0.3 1 1007 102 102 GLU CG C 35.615 0.3 1 1008 102 102 GLU N N 122.520 0.3 1 1009 103 103 PHE H H 8.908 0.020 1 1010 103 103 PHE HA H 4.113 0.020 1 1011 103 103 PHE HB2 H 3.217 0.020 2 1012 103 103 PHE HB3 H 3.157 0.020 2 1013 103 103 PHE HD1 H 7.178 0.020 1 1014 103 103 PHE HE1 H 6.241 0.020 1 1015 103 103 PHE C C 176.409 0.3 1 1016 103 103 PHE CA C 61.124 0.3 1 1017 103 103 PHE CB C 39.950 0.3 1 1018 103 103 PHE CD1 C 129.228 0.3 1 1019 103 103 PHE CE1 C 128.812 0.3 1 1020 103 103 PHE N N 121.894 0.3 1 1021 104 104 GLY H H 8.071 0.020 1 1022 104 104 GLY HA2 H 3.985 0.020 2 1023 104 104 GLY HA3 H 3.495 0.020 2 1024 104 104 GLY C C 175.563 0.3 1 1025 104 104 GLY CA C 47.614 0.3 1 1026 104 104 GLY N N 102.586 0.3 1 1027 105 105 ALA H H 7.898 0.020 1 1028 105 105 ALA HA H 4.055 0.020 1 1029 105 105 ALA HB H 1.445 0.020 1 1030 105 105 ALA C C 180.116 0.3 1 1031 105 105 ALA CA C 54.559 0.3 1 1032 105 105 ALA CB C 18.020 0.3 1 1033 105 105 ALA N N 121.429 0.3 1 1034 106 106 MET H H 7.853 0.020 1 1035 106 106 MET HA H 4.380 0.020 1 1036 106 106 MET HB2 H 2.522 0.020 2 1037 106 106 MET HB3 H 2.397 0.020 2 1038 106 106 MET HG2 H 2.876 0.020 2 1039 106 106 MET HG3 H 2.484 0.020 2 1040 106 106 MET C C 177.210 0.3 1 1041 106 106 MET CA C 57.844 0.3 1 1042 106 106 MET CB C 33.134 0.3 1 1043 106 106 MET CG C 30.495 0.3 1 1044 106 106 MET N N 116.031 0.3 1 1045 107 107 ILE H H 7.110 0.020 1 1046 107 107 ILE HA H 3.292 0.020 1 1047 107 107 ILE HB H 1.441 0.020 1 1048 107 107 ILE HG12 H 0.675 0.020 1 1049 107 107 ILE HG13 H 0.675 0.020 1 1050 107 107 ILE HG2 H 0.293 0.020 1 1051 107 107 ILE HD1 H -0.253 0.020 1 1052 107 107 ILE C C 175.963 0.3 1 1053 107 107 ILE CA C 63.564 0.3 1 1054 107 107 ILE CB C 37.863 0.3 1 1055 107 107 ILE CG1 C 28.163 0.3 1 1056 107 107 ILE CG2 C 17.789 0.3 1 1057 107 107 ILE CD1 C 14.049 0.3 1 1058 107 107 ILE N N 119.487 0.3 1 1059 108 108 LYS H H 7.166 0.020 1 1060 108 108 LYS HA H 4.228 0.020 1 1061 108 108 LYS HB2 H 1.681 0.020 2 1062 108 108 LYS HB3 H 1.613 0.020 2 1063 108 108 LYS HG2 H 1.415 0.020 2 1064 108 108 LYS HG3 H 1.390 0.020 2 1065 108 108 LYS HD2 H 1.657 0.020 2 1066 108 108 LYS HD3 H 1.609 0.020 2 1067 108 108 LYS HE2 H 3.005 0.020 2 1068 108 108 LYS HE3 H 2.940 0.020 2 1069 108 108 LYS C C 175.337 0.3 1 1070 108 108 LYS CA C 55.631 0.3 1 1071 108 108 LYS CB C 32.555 0.3 1 1072 108 108 LYS CG C 24.402 0.3 1 1073 108 108 LYS CD C 29.044 0.3 1 1074 108 108 LYS CE C 42.080 0.3 1 1075 108 108 LYS N N 116.534 0.3 1 1076 109 109 ALA H H 7.296 0.020 1 1077 109 109 ALA HA H 4.001 0.020 1 1078 109 109 ALA HB H 1.392 0.020 1 1079 109 109 ALA C C 182.721 0.3 1 1080 109 109 ALA CA C 54.562 0.3 1 1081 109 109 ALA CB C 19.175 0.3 1 1082 109 109 ALA N N 128.433 0.3 1 stop_ save_