data_50269 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Fe+2-containing acireductone dioxygenase (Homo sapiens) ; _BMRB_accession_number 50269 _BMRB_flat_file_name bmr50269.str _Entry_type original _Submission_date 2020-05-11 _Accession_date 2020-05-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '1H, 13C and 15N chemical shifts' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pochapsky Thomas C. . 2 Deshpande Aditi . . 3 Liu Xinyue . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 819 "13C chemical shifts" 425 "15N chemical shifts" 153 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-13 original BMRB . stop_ _Original_release_date 2020-05-11 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of human Fe(II)-bound acireductone dioxygenase and interactions with the regulatory domain of matrix metalloproteinase I (MMP-1) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 33135413 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Xinyue . . 2 Garber Abigail . . 3 Ryan Julia . . 4 Deshpande Aditi . . 5 Ringe Dagmar . . 6 Pochapsky Thomas C. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 59 _Journal_issue 44 _Journal_ISSN 1520-4995 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4238 _Page_last 4249 _Year 2020 _Details . loop_ _Keyword dioxygenase iron 'methionine salvage' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'acireductone dioxygenase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'acireductone dioxygenase' $entity_1 'FE (II) ION' $entity_FE2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . loop_ _Biological_function '1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one + O2 -> 4-methylsulfanyl-2-oxobutanoate + formate' stop_ _Database_query_date . _Details 'Ferrous ion ligated by His 88, His 90, Glu 94 and His 133, two water molecules complete the octahedral ligation.' save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function '1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one + O2 --> 4-methylsulfanyl-2-oxobutanoate + formate' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 179 _Mol_residue_sequence ; MVQAWYMDDAPGDPRQPHRP DPGRPVGLEQLRRLGVLYWK LDADKYENDPELEKIRRERN YSWMDIITICKDKLPNYEEK IKMFYEEHLHLDDEIRYILD GSGYFDVRDKEDQWIRIFME KGDMVTLPAGIYHRFTVDEK NYTKAMRLFVGEPVWTAYNR PADHFEARGQYVKFLAQTA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 GLN 4 ALA 5 TRP 6 TYR 7 MET 8 ASP 9 ASP 10 ALA 11 PRO 12 GLY 13 ASP 14 PRO 15 ARG 16 GLN 17 PRO 18 HIS 19 ARG 20 PRO 21 ASP 22 PRO 23 GLY 24 ARG 25 PRO 26 VAL 27 GLY 28 LEU 29 GLU 30 GLN 31 LEU 32 ARG 33 ARG 34 LEU 35 GLY 36 VAL 37 LEU 38 TYR 39 TRP 40 LYS 41 LEU 42 ASP 43 ALA 44 ASP 45 LYS 46 TYR 47 GLU 48 ASN 49 ASP 50 PRO 51 GLU 52 LEU 53 GLU 54 LYS 55 ILE 56 ARG 57 ARG 58 GLU 59 ARG 60 ASN 61 TYR 62 SER 63 TRP 64 MET 65 ASP 66 ILE 67 ILE 68 THR 69 ILE 70 CYS 71 LYS 72 ASP 73 LYS 74 LEU 75 PRO 76 ASN 77 TYR 78 GLU 79 GLU 80 LYS 81 ILE 82 LYS 83 MET 84 PHE 85 TYR 86 GLU 87 GLU 88 HIS 89 LEU 90 HIS 91 LEU 92 ASP 93 ASP 94 GLU 95 ILE 96 ARG 97 TYR 98 ILE 99 LEU 100 ASP 101 GLY 102 SER 103 GLY 104 TYR 105 PHE 106 ASP 107 VAL 108 ARG 109 ASP 110 LYS 111 GLU 112 ASP 113 GLN 114 TRP 115 ILE 116 ARG 117 ILE 118 PHE 119 MET 120 GLU 121 LYS 122 GLY 123 ASP 124 MET 125 VAL 126 THR 127 LEU 128 PRO 129 ALA 130 GLY 131 ILE 132 TYR 133 HIS 134 ARG 135 PHE 136 THR 137 VAL 138 ASP 139 GLU 140 LYS 141 ASN 142 TYR 143 THR 144 LYS 145 ALA 146 MET 147 ARG 148 LEU 149 PHE 150 VAL 151 GLY 152 GLU 153 PRO 154 VAL 155 TRP 156 THR 157 ALA 158 TYR 159 ASN 160 ARG 161 PRO 162 ALA 163 ASP 164 HIS 165 PHE 166 GLU 167 ALA 168 ARG 169 GLY 170 GLN 171 TYR 172 VAL 173 LYS 174 PHE 175 LEU 176 ALA 177 GLN 178 THR 179 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP 'Q9BV57 (MTND_HUMAN)' . . . . . . stop_ save_ ############# # Ligands # ############# save_FE2 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_FE2 (FE (II) ION)" _BMRB_code FE2 _PDB_code FE2 _Molecular_mass 55.845 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE FE FE . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . plasmid pET19 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 500 uM '[U-100% 13C; U-100% 15N]' HEPES 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name SPARKY _Version NMRFAM loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # 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_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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 'ionic strength' 0.1 . M pH 7.4 . 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 carbons' ppm 0 external indirect . . . 1 DSS H 1 'methyl protons' ppm 0 external indirect . . . 1 'liquid anhydrous ammonia' N 15 nitrogen ppm 0 external indirect . . . 1 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' '2D 1H-13C HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-15N TOCSY' 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 'acireductone dioxygenase' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET H H 8.20 0.01 1 2 1 1 MET HA H 5.09 0.01 1 3 1 1 MET HB2 H 1.97 0.01 2 4 1 1 MET HG2 H 2.67 0.01 2 5 1 1 MET HE H 1.36 0.01 1 6 1 1 MET CA C 55.14 0.01 1 7 1 1 MET CB C 35.63 0.01 1 8 1 1 MET CE C 14.28 0.01 1 9 1 1 MET N N 119.6 0.1 1 10 2 2 VAL H H 7.20 0.01 1 11 2 2 VAL HA H 3.99 0.01 1 12 2 2 VAL HB H 1.06 0.01 1 13 2 2 VAL HG1 H 0.28 0.01 2 14 2 2 VAL HG2 H 0.29 0.01 2 15 2 2 VAL CA C 60.39 0.01 1 16 2 2 VAL CB C 33.06 0.01 1 17 2 2 VAL CG1 C 17.22 0.01 2 18 2 2 VAL CG2 C 18.79 0.01 2 19 2 2 VAL N N 121.2 0.1 1 20 3 3 GLN H H 9.57 0.01 1 21 3 3 GLN HA H 4.60 0.01 1 22 3 3 GLN HB2 H 2.29 0.01 2 23 3 3 GLN HB3 H 2.29 0.01 2 24 3 3 GLN HG2 H 2.47 0.01 2 25 3 3 GLN HG3 H 2.73 0.01 2 26 3 3 GLN CA C 55.32 0.01 1 27 3 3 GLN CB C 29.42 0.01 1 28 3 3 GLN N N 129.2 0.1 1 29 4 4 ALA H H 8.32 0.01 1 30 4 4 ALA HA H 5.50 0.01 1 31 4 4 ALA HB H 1.16 0.01 1 32 4 4 ALA CA C 50.9 0.01 1 33 4 4 ALA CB C 22.26 0.01 1 34 4 4 ALA N N 124.1 0.1 1 35 5 5 TRP H H 9.17 0.01 1 36 5 5 TRP HA H 5.48 0.01 1 37 5 5 TRP HB2 H 3.16 0.01 2 38 5 5 TRP HB3 H 3.70 0.01 2 39 5 5 TRP HD1 H 7.24 0.01 1 40 5 5 TRP HE1 H 9.25 0.01 1 41 5 5 TRP HZ2 H 7.64 0.01 1 42 5 5 TRP CA C 56.49 0.01 1 43 5 5 TRP CB C 30.96 0.01 1 44 5 5 TRP N N 120.6 0.1 1 45 5 5 TRP NE1 N 128.2 0.1 1 46 6 6 TYR H H 8.41 0.01 1 47 6 6 TYR HA H 4.90 0.01 1 48 6 6 TYR HB2 H 3.02 0.01 2 49 6 6 TYR HB3 H 3.24 0.01 2 50 6 6 TYR HD1 H 6.80 0.01 3 51 6 6 TYR HE1 H 5.50 0.01 3 52 6 6 TYR CA C 61.04 0.01 1 53 6 6 TYR CB C 38.26 0.01 1 54 6 6 TYR N N 119.7 0.1 1 55 7 7 MET H H 7.97 0.01 1 56 7 7 MET HA H 5.13 0.01 1 57 7 7 MET HB2 H 2.87 0.01 2 58 7 7 MET HG2 H 2.46 0.01 2 59 7 7 MET HG3 H 2.50 0.01 2 60 7 7 MET HE H 1.95 0.01 1 61 7 7 MET CA C 56.77 0.01 1 62 7 7 MET CB C 35.34 0.01 1 63 7 7 MET CE C 14.17 0.01 1 64 7 7 MET N N 123.7 0.1 1 65 8 8 ASP H H 8.20 0.01 1 66 8 8 ASP HA H 4.74 0.01 1 67 8 8 ASP HB2 H 3.36 0.01 2 68 8 8 ASP CA C 53.98 0.01 1 69 8 8 ASP CB C 40.9 0.01 1 70 8 8 ASP N N 121.1 0.1 1 71 9 9 ASP H H 8.24 0.01 1 72 9 9 ASP HA H 4.99 0.01 1 73 9 9 ASP HB2 H 2.89 0.01 2 74 9 9 ASP HB3 H 2.96 0.01 2 75 9 9 ASP CA C 52.87 0.01 1 76 9 9 ASP CB C 41.05 0.01 1 77 9 9 ASP N N 118.5 0.1 1 78 10 10 ALA H H 8.41 0.01 1 79 10 10 ALA HA H 4.63 0.01 1 80 10 10 ALA HB H 1.42 0.01 1 81 10 10 ALA CA C 50.45 0.01 1 82 10 10 ALA CB C 18.62 0.01 1 83 10 10 ALA N N 126.7 0.1 1 84 11 11 PRO HA H 4.54 0.01 1 85 11 11 PRO HB2 H 1.98 0.01 2 86 11 11 PRO HB3 H 2.24 0.01 2 87 11 11 PRO HG2 H 1.47 0.01 2 88 11 11 PRO HG3 H 1.59 0.01 2 89 11 11 PRO HD2 H 3.72 0.01 2 90 11 11 PRO HD3 H 3.87 0.01 2 91 11 11 PRO CA C 63.02 0.01 1 92 11 11 PRO CB C 32.03 0.01 1 93 11 11 PRO CG C 28.98 0.01 1 94 11 11 PRO CD C 50.88 0.01 1 95 12 12 GLY H H 8.14 0.01 1 96 12 12 GLY HA2 H 3.78 0.01 2 97 12 12 GLY HA3 H 4.22 0.01 2 98 12 12 GLY CA C 44.41 0.01 1 99 12 12 GLY N N 108.6 0.1 1 100 13 13 ASP H H 8.29 0.01 1 101 13 13 ASP HA H 4.68 0.01 1 102 13 13 ASP HB2 H 2.64 0.01 2 103 13 13 ASP CA C 52.77 0.01 1 104 13 13 ASP CB C 42.56 0.01 1 105 13 13 ASP N N 121.9 0.1 1 106 14 14 PRO HA H 4.11 0.01 1 107 14 14 PRO HB2 H 2.10 0.01 2 108 14 14 PRO HD2 H 3.70 0.01 2 109 14 14 PRO CA C 65.63 0.01 1 110 14 14 PRO CB C 36.42 0.01 1 111 14 14 PRO CD C 51.00 0.01 1 112 15 15 ARG H H 8.22 0.01 1 113 15 15 ARG HA H 4.49 0.01 1 114 15 15 ARG HB2 H 1.48 0.01 2 115 15 15 ARG HB3 H 1.70 0.01 2 116 15 15 ARG HG2 H 1.28 0.01 2 117 15 15 ARG HD2 H 2.68 0.01 2 118 15 15 ARG HD3 H 2.86 0.01 2 119 15 15 ARG CA C 56.75 0.01 1 120 15 15 ARG CB C 31.55 0.01 1 121 15 15 ARG N N 112.2 0.1 1 122 16 16 GLN H H 7.31 0.01 1 123 16 16 GLN HA H 4.45 0.01 1 124 16 16 GLN HB2 H 1.68 0.01 2 125 16 16 GLN HG2 H 2.14 0.01 2 126 16 16 GLN HG3 H 2.40 0.01 2 127 16 16 GLN CA C 54.73 0.01 1 128 16 16 GLN CB C 27.07 0.01 1 129 16 16 GLN N N 115.8 0.2 1 130 17 17 PRO HA H 4.43 0.01 1 131 17 17 PRO HB2 H 2.01 0.01 2 132 17 17 PRO HG2 H 1.37 0.01 2 133 17 17 PRO HG3 H 1.81 0.01 2 134 17 17 PRO HD2 H 3.49 0.01 2 135 17 17 PRO CA C 66.32 0.01 1 136 17 17 PRO CB C 33.03 0.01 1 137 18 18 HIS H H 8.13 0.01 1 138 18 18 HIS HA H 3.90 0.01 1 139 18 18 HIS HB2 H 3.34 0.01 2 140 18 18 HIS HB3 H 3.48 0.01 2 141 18 18 HIS CA C 56.90 0.01 1 142 18 18 HIS CB C 26.42 0.01 1 143 18 18 HIS N N 107.1 0.1 1 144 19 19 ARG H H 7.92 0.01 1 145 19 19 ARG HA H 4.59 0.01 1 146 19 19 ARG HB2 H 0.41 0.01 2 147 19 19 ARG HB3 H 0.53 0.01 2 148 19 19 ARG HG2 H -0.06 0.01 2 149 19 19 ARG HG3 H -0.33 0.01 2 150 19 19 ARG HD2 H 1.08 0.01 2 151 19 19 ARG HD3 H 1.38 0.01 2 152 19 19 ARG CA C 53.44 0.01 1 153 19 19 ARG CB C 32.77 0.01 1 154 19 19 ARG CG C 26.41 0.01 1 155 19 19 ARG CD C 49.34 0.01 1 156 19 19 ARG N N 120.8 0.1 1 157 20 20 PRO HA H 4.43 0.01 1 158 20 20 PRO HB2 H 1.98 0.01 2 159 20 20 PRO HB3 H 2.31 0.01 2 160 20 20 PRO HG2 H 2.07 0.01 2 161 20 20 PRO HG3 H 2.26 0.01 2 162 20 20 PRO HD2 H 3.66 0.01 2 163 20 20 PRO HD3 H 4.12 0.01 2 164 20 20 PRO CA C 63.24 0.01 1 165 20 20 PRO CB C 33.16 0.01 1 166 20 20 PRO CG C 27.69 0.01 1 167 20 20 PRO CD C 57.10 0.01 1 168 21 21 ASP H H 8.12 0.01 1 169 21 21 ASP HA H 4.67 0.01 1 170 21 21 ASP HB2 H 2.77 0.01 2 171 21 21 ASP HB3 H 2.66 0.01 2 172 21 21 ASP CA C 52.25 0.01 1 173 21 21 ASP CB C 44.00 0.01 1 174 21 21 ASP N N 120.3 0.1 1 175 22 22 PRO HA H 4.84 0.01 1 176 22 22 PRO HB2 H 2.07 0.01 2 177 22 22 PRO HB3 H 2.40 0.01 2 178 22 22 PRO HG2 H 1.93 0.01 2 179 22 22 PRO HD2 H 3.52 0.01 2 180 22 22 PRO HD3 H 3.57 0.01 2 181 22 22 PRO CA C 63.71 0.01 1 182 22 22 PRO CB C 34.41 0.01 1 183 22 22 PRO CG C 25.49 0.01 1 184 22 22 PRO CD C 50.32 0.01 1 185 23 23 GLY H H 8.51 0.01 1 186 23 23 GLY HA2 H 3.82 0.01 2 187 23 23 GLY HA3 H 4.12 0.01 2 188 23 23 GLY CA C 45.51 0.01 1 189 23 23 GLY N N 108.7 0.1 1 190 24 24 ARG H H 9.16 0.01 1 191 24 24 ARG HA H 4.97 0.01 1 192 24 24 ARG HB2 H 2.01 0.01 2 193 24 24 ARG HB3 H 2.20 0.01 2 194 24 24 ARG HG2 H 1.66 0.01 2 195 24 24 ARG HG3 H 1.79 0.01 2 196 24 24 ARG HD2 H 3.12 0.01 2 197 24 24 ARG HD3 H 3.18 0.01 2 198 24 24 ARG CA C 53.61 0.01 1 199 24 24 ARG CB C 32.91 0.01 1 200 24 24 ARG CG C 27.96 0.01 1 201 24 24 ARG CD C 44.22 0.01 1 202 24 24 ARG N N 122.8 0.1 1 203 25 25 PRO HA H 5.03 0.01 1 204 25 25 PRO HB2 H 2.03 0.01 2 205 25 25 PRO HB3 H 2.54 0.01 2 206 25 25 PRO HG2 H 2.06 0.01 2 207 25 25 PRO HD2 H 3.64 0.01 2 208 25 25 PRO HD3 H 3.83 0.01 2 209 25 25 PRO CA C 62.87 0.01 1 210 25 25 PRO CB C 32.80 0.01 1 211 25 25 PRO CG C 27.09 0.01 1 212 25 25 PRO CD C 50.72 0.01 1 213 26 26 VAL H H 8.09 0.01 1 214 26 26 VAL HA H 4.19 0.01 1 215 26 26 VAL HB H 1.37 0.01 1 216 26 26 VAL HG1 H 0.72 0.01 1 217 26 26 VAL HG2 H -0.65 0.01 1 218 26 26 VAL CA C 61.73 0.01 1 219 26 26 VAL CB C 34.40 0.01 1 220 26 26 VAL CG1 C 18.20 0.01 1 221 26 26 VAL CG2 C 20.03 0.01 1 222 26 26 VAL N N 123.2 0.1 1 223 27 27 GLY H H 8.31 0.01 1 224 27 27 GLY HA2 H 3.80 0.01 2 225 27 27 GLY HA3 H 4.45 0.01 2 226 27 27 GLY CA C 43.34 0.01 1 227 27 27 GLY N N 113.6 0.1 1 228 28 28 LEU H H 8.31 0.01 1 229 28 28 LEU HA H 3.57 0.01 1 230 28 28 LEU HB2 H 1.41 0.01 2 231 28 28 LEU HB3 H 1.42 0.01 2 232 28 28 LEU HG H 1.37 0.01 1 233 28 28 LEU HD1 H 0.66 0.01 1 234 28 28 LEU HD2 H -0.64 0.01 1 235 28 28 LEU CA C 57.95 0.01 1 236 28 28 LEU CB C 42.34 0.01 1 237 28 28 LEU CG C 26.72 0.01 1 238 28 28 LEU CD1 C 24.52 0.01 1 239 28 28 LEU CD2 C 26.89 0.01 1 240 28 28 LEU N N 119.3 0.1 1 241 29 29 GLU H H 8.77 0.01 1 242 29 29 GLU HA H 3.82 0.01 1 243 29 29 GLU HB2 H 1.88 0.01 2 244 29 29 GLU HB3 H 1.93 0.01 2 245 29 29 GLU HG2 H 2.14 0.01 2 246 29 29 GLU CA C 59.29 0.01 1 247 29 29 GLU CB C 28.08 0.01 1 248 29 29 GLU N N 119.3 0.1 1 249 30 30 GLN H H 7.56 0.01 1 250 30 30 GLN HA H 3.79 0.01 1 251 30 30 GLN HB2 H 2.08 0.01 2 252 30 30 GLN HG2 H 2.40 0.01 2 253 30 30 GLN CA C 59.15 0.01 1 254 30 30 GLN CB C 28.14 0.01 1 255 30 30 GLN N N 119.1 0.1 1 256 31 31 LEU H H 7.27 0.01 1 257 31 31 LEU HA H 3.66 0.01 1 258 31 31 LEU HB2 H 0.75 0.01 2 259 31 31 LEU HB3 H 1.55 0.01 2 260 31 31 LEU HG H 1.37 0.01 1 261 31 31 LEU HD1 H 0.60 0.01 1 262 31 31 LEU HD2 H -0.64 0.01 1 263 31 31 LEU CA C 57.53 0.01 1 264 31 31 LEU CB C 40.12 0.01 1 265 31 31 LEU CG C 26.87 0.01 1 266 31 31 LEU CD1 C 23.95 0.01 1 267 31 31 LEU CD2 C 24.91 0.01 1 268 31 31 LEU N N 118.1 0.1 1 269 32 32 ARG H H 8.43 0.01 1 270 32 32 ARG HA H 3.87 0.01 1 271 32 32 ARG HB2 H 1.76 0.01 2 272 32 32 ARG HB3 H 2.04 0.01 2 273 32 32 ARG HG2 H 1.30 0.01 2 274 32 32 ARG HD2 H 2.87 0.01 2 275 32 32 ARG HD3 H 2.73 0.01 2 276 32 32 ARG CA C 58.94 0.01 1 277 32 32 ARG CB C 28.49 0.01 1 278 32 32 ARG CD C 43.61 0.01 1 279 32 32 ARG N N 121.9 0.1 1 280 33 33 ARG H H 7.48 0.01 1 281 33 33 ARG HA H 3.84 0.01 1 282 33 33 ARG HB2 H 1.72 0.01 2 283 33 33 ARG HG2 H 1.55 0.01 2 284 33 33 ARG HD2 H 2.80 0.01 2 285 33 33 ARG HD3 H 3.03 0.01 2 286 33 33 ARG CA C 58.47 0.01 1 287 33 33 ARG CB C 29.52 0.01 1 288 33 33 ARG N N 120.3 0.1 1 289 34 34 LEU H H 7.06 0.01 1 290 34 34 LEU HA H 4.28 0.01 1 291 34 34 LEU HB2 H 1.35 0.01 2 292 34 34 LEU HB3 H 1.83 0.01 2 293 34 34 LEU HG H 1.84 0.01 1 294 34 34 LEU HD1 H 0.82 0.01 2 295 34 34 LEU HD2 H 0.91 0.01 2 296 34 34 LEU CA C 53.93 0.01 1 297 34 34 LEU CB C 42.55 0.01 1 298 34 34 LEU CG C 26.20 0.01 1 299 34 34 LEU CD1 C 22.01 0.01 2 300 34 34 LEU CD2 C 24.40 0.01 2 301 34 34 LEU N N 125.8 0.1 1 302 35 35 GLY H H 7.88 0.01 1 303 35 35 GLY HA2 H 2.96 0.01 2 304 35 35 GLY HA3 H 3.42 0.01 2 305 35 35 GLY CA C 44.13 0.01 1 306 35 35 GLY N N 114.6 0.1 1 307 36 36 VAL H H 6.82 0.01 1 308 36 36 VAL HA H 2.94 0.01 1 309 36 36 VAL HB H 1.12 0.01 1 310 36 36 VAL HG1 H 0.20 0.01 2 311 36 36 VAL HG2 H 0.26 0.01 2 312 36 36 VAL CA C 61.1 0.01 1 313 36 36 VAL CB C 30.91 0.01 1 314 36 36 VAL CG1 C 20.74 0.01 2 315 36 36 VAL CG2 C 19.62 0.01 2 316 36 36 VAL N N 120.8 0.1 1 317 37 37 LEU H H 6.50 0.01 1 318 37 37 LEU HA H 3.59 0.01 1 319 37 37 LEU HB2 H -0.18 0.01 2 320 37 37 LEU HB3 H 0.36 0.01 2 321 37 37 LEU HG H 0.54 0.01 1 322 37 37 LEU HD1 H 0.15 0.01 2 323 37 37 LEU HD2 H 0.07 0.01 2 324 37 37 LEU CA C 52.30 0.01 1 325 37 37 LEU CB C 42.63 0.01 1 326 37 37 LEU CG C 26.26 0.01 1 327 37 37 LEU CD1 C 22.01 0.01 2 328 37 37 LEU CD2 C 24.40 0.01 2 329 37 37 LEU N N 125.8 0.1 1 330 38 38 TYR H H 6.29 0.01 1 331 38 38 TYR HA H 4.93 0.01 1 332 38 38 TYR HB2 H 1.88 0.01 2 333 38 38 TYR HB3 H 2.04 0.01 2 334 38 38 TYR HD1 H 6.48 0.01 3 335 38 38 TYR CA C 55.62 0.01 1 336 38 38 TYR CB C 42.90 0.01 1 337 38 38 TYR N N 119.2 0.1 1 338 39 39 TRP H H 8.29 0.01 1 339 39 39 TRP HA H 4.02 0.01 1 340 39 39 TRP HB2 H 2.28 0.01 2 341 39 39 TRP HB3 H 2.55 0.01 2 342 39 39 TRP HD1 H 6.77 0.01 1 343 39 39 TRP HE1 H 9.49 0.01 1 344 39 39 TRP HE3 H 6.56 0.01 1 345 39 39 TRP HZ2 H 6.17 0.01 1 346 39 39 TRP HZ3 H 6.36 0.01 1 347 39 39 TRP HH2 H 6.18 0.01 1 348 39 39 TRP CA C 57.47 0.01 1 349 39 39 TRP CB C 33.67 0.01 1 350 39 39 TRP N N 128.5 0.1 1 351 39 39 TRP NE1 N 127.2 0.1 1 352 40 40 LYS H H 7.57 0.01 1 353 40 40 LYS HA H 4.88 0.01 1 354 40 40 LYS HB2 H 1.50 0.01 2 355 40 40 LYS HB3 H 1.66 0.01 2 356 40 40 LYS HG2 H 1.34 0.01 2 357 40 40 LYS CA C 54.48 0.01 1 358 40 40 LYS CB C 33.76 0.01 1 359 40 40 LYS N N 119.7 0.1 1 360 41 41 LEU H H 9.50 0.01 1 361 41 41 LEU HA H 4.54 0.01 1 362 41 41 LEU HB2 H 1.25 0.01 2 363 41 41 LEU HB3 H 1.52 0.01 2 364 41 41 LEU HG H 0.84 0.01 1 365 41 41 LEU HD1 H 0.22 0.01 1 366 41 41 LEU HD2 H 0.36 0.01 1 367 41 41 LEU CA C 53.49 0.01 1 368 41 41 LEU CB C 45.63 0.01 1 369 41 41 LEU CG C 24.37 0.01 1 370 41 41 LEU CD1 C 26.66 0.01 1 371 41 41 LEU CD2 C 23.96 0.01 1 372 41 41 LEU N N 131.0 0.1 1 373 42 42 ASP H H 8.82 0.01 1 374 42 42 ASP HA H 4.65 0.01 1 375 42 42 ASP HB2 H 2.32 0.01 2 376 42 42 ASP HB3 H 2.80 0.01 2 377 42 42 ASP CA C 52.50 0.01 1 378 42 42 ASP CB C 40.12 0.01 1 379 42 42 ASP N N 118.0 0.1 1 380 43 43 ALA H H 8.46 0.01 1 381 43 43 ALA HA H 4.55 0.01 1 382 43 43 ALA HB H 1.38 0.01 1 383 43 43 ALA CA C 54.30 0.01 1 384 43 43 ALA CB C 19.62 0.01 1 385 43 43 ALA N N 131.8 0.1 1 386 44 44 ASP H H 8.29 0.01 1 387 44 44 ASP HA H 4.68 0.01 1 388 44 44 ASP HB2 H 2.72 0.01 2 389 44 44 ASP HB3 H 2.72 0.01 2 390 44 44 ASP CA C 56.56 0.01 1 391 44 44 ASP CB C 40.41 0.01 1 392 44 44 ASP N N 117.2 0.1 1 393 45 45 LYS H H 7.60 0.01 1 394 45 45 LYS HA H 4.48 0.01 1 395 45 45 LYS HB2 H 1.55 0.01 2 396 45 45 LYS HB3 H 1.61 0.01 2 397 45 45 LYS HE2 H 2.86 0.01 2 398 45 45 LYS CA C 55.13 0.01 1 399 45 45 LYS CB C 32.61 0.01 1 400 45 45 LYS N N 118.1 0.1 1 401 46 46 TYR H H 6.80 0.01 1 402 46 46 TYR HA H 4.05 0.01 1 403 46 46 TYR HB2 H 2.92 0.01 2 404 46 46 TYR HB3 H 3.14 0.01 2 405 46 46 TYR HD2 H 6.88 0.01 3 406 46 46 TYR HE1 H 6.68 0.01 3 407 46 46 TYR CA C 60.79 0.01 1 408 46 46 TYR CB C 37.49 0.01 1 409 46 46 TYR N N 117.3 0.1 1 410 47 47 GLU H H 7.69 0.01 1 411 47 47 GLU HA H 3.60 0.01 1 412 47 47 GLU HB2 H 1.31 0.01 2 413 47 47 GLU HB3 H 1.66 0.01 2 414 47 47 GLU HG2 H 2.59 0.01 2 415 47 47 GLU CA C 58.32 0.01 1 416 47 47 GLU CB C 29.69 0.01 1 417 47 47 GLU N N 121.1 0.1 1 418 48 48 ASN H H 7.90 0.01 1 419 48 48 ASN HA H 4.61 0.01 1 420 48 48 ASN HB2 H 2.51 0.01 2 421 48 48 ASN HB3 H 2.71 0.01 2 422 48 48 ASN CA C 52.75 0.01 1 423 48 48 ASN CB C 38.42 0.01 1 424 48 48 ASN N N 116.7 0.1 1 425 49 49 ASP H H 8.52 0.01 1 426 49 49 ASP HA H 4.98 0.01 1 427 49 49 ASP HB2 H 2.64 0.01 2 428 49 49 ASP HB3 H 2.79 0.01 2 429 49 49 ASP CA C 50.80 0.01 1 430 49 49 ASP CB C 42.61 0.01 1 431 49 49 ASP N N 122.5 0.1 1 432 50 50 PRO HA H 4.16 0.01 1 433 50 50 PRO HB2 H 1.82 0.01 2 434 50 50 PRO HB3 H 2.27 0.01 2 435 50 50 PRO HG2 H 1.91 0.01 2 436 50 50 PRO HG3 H 1.97 0.01 2 437 50 50 PRO HD2 H 3.89 0.01 2 438 50 50 PRO HD3 H 3.96 0.01 2 439 50 50 PRO CA C 64.33 0.01 1 440 50 50 PRO CB C 32.08 0.01 1 441 50 50 PRO CG C 27.19 0.01 1 442 50 50 PRO CD C 51.29 0.01 1 443 51 51 GLU H H 8.26 0.01 1 444 51 51 GLU HA H 3.88 0.01 1 445 51 51 GLU HB2 H 2.02 0.01 2 446 51 51 GLU HG2 H 2.17 0.01 2 447 51 51 GLU CA C 58.95 0.01 1 448 51 51 GLU CB C 32.58 0.01 1 449 51 51 GLU N N 119.2 0.1 1 450 52 52 LEU H H 6.55 0.01 1 451 52 52 LEU HA H 3.58 0.01 1 452 52 52 LEU HB2 H 1.20 0.01 2 453 52 52 LEU HB3 H 1.92 0.01 2 454 52 52 LEU HG H 1.06 0.01 1 455 52 52 LEU HD1 H 0.32 0.01 2 456 52 52 LEU HD2 H 1.45 0.01 2 457 52 52 LEU CA C 57.13 0.01 1 458 52 52 LEU CB C 40.90 0.01 1 459 52 52 LEU CG C 28.85 0.01 1 460 52 52 LEU CD1 C 21.59 0.01 2 461 52 52 LEU CD2 C 26.17 0.01 2 462 52 52 LEU N N 121.1 0.01 1 463 53 53 GLU H H 7.814 0.01 1 464 53 53 GLU HA H 3.611 0.01 1 465 53 53 GLU HB2 H 2.151 0.01 2 466 53 53 GLU HG2 H 2.33 0.01 2 467 53 53 GLU CA C 59.10 0.01 1 468 53 53 GLU CB C 28.75 0.01 1 469 53 53 GLU N N 117.2 0.1 1 470 54 54 LYS H H 7.55 0.01 1 471 54 54 LYS HA H 3.67 0.01 1 472 54 54 LYS HB2 H 1.69 0.01 2 473 54 54 LYS HB3 H 1.77 0.01 2 474 54 54 LYS HG2 H 1.04 0.01 2 475 54 54 LYS HG3 H 1.25 0.01 2 476 54 54 LYS HD2 H 1.47 0.01 2 477 54 54 LYS HE2 H 2.75 0.01 2 478 54 54 LYS HE3 H 2.81 0.01 2 479 54 54 LYS CA C 59.76 0.01 1 480 54 54 LYS CB C 32.47 0.01 1 481 54 54 LYS CG C 24.44 0.01 1 482 54 54 LYS CE C 41.93 0.01 1 483 54 54 LYS N N 120.6 0.1 1 484 55 55 ILE H H 7.11 0.01 1 485 55 55 ILE HA H 3.12 0.01 1 486 55 55 ILE HB H 1.01 0.01 1 487 55 55 ILE HG12 H 1.14 0.01 2 488 55 55 ILE HG13 H 0.03 0.01 2 489 55 55 ILE HG2 H -0.46 0.01 1 490 55 55 ILE HD1 H -0.42 0.01 1 491 55 55 ILE CA C 64.92 0.01 1 492 55 55 ILE CB C 38.54 0.01 1 493 55 55 ILE CG1 C 28.73 0.01 1 494 55 55 ILE CG2 C 16.57 0.01 1 495 55 55 ILE CD1 C 14.21 0.01 1 496 55 55 ILE N N 120.7 0.1 1 497 56 56 ARG H H 8.21 0.01 1 498 56 56 ARG HA H 3.33 0.01 1 499 56 56 ARG HB2 H 1.70 0.01 2 500 56 56 ARG HB3 H 1.96 0.01 2 501 56 56 ARG HD2 H 2.73 0.01 2 502 56 56 ARG HD3 H 2.90 0.01 2 503 56 56 ARG CA C 60.29 0.01 1 504 56 56 ARG CB C 29.70 0.01 1 505 56 56 ARG N N 114.9 0.1 1 506 57 57 ARG H H 7.95 0.01 1 507 57 57 ARG HA H 3.81 0.01 1 508 57 57 ARG HB2 H 1.69 0.01 2 509 57 57 ARG HB3 H 1.06 0.01 2 510 57 57 ARG HG2 H 1.29 0.01 2 511 57 57 ARG HD2 H 2.92 0.01 2 512 57 57 ARG HD3 H 3.01 0.01 2 513 57 57 ARG CA C 58.70 0.01 1 514 57 57 ARG CB C 29.91 0.01 1 515 57 57 ARG N N 118.9 0.1 1 516 58 58 GLU H H 8.08 0.01 1 517 58 58 GLU HA H 3.63 0.01 1 518 58 58 GLU HB2 H 1.39 0.01 2 519 58 58 GLU HG2 H 2.65 0.01 2 520 58 58 GLU CA C 58.90 0.01 1 521 58 58 GLU CB C 27.14 0.01 1 522 58 58 GLU N N 119.7 0.1 1 523 59 59 ARG H H 7.31 0.01 1 524 59 59 ARG HA H 3.67 0.01 1 525 59 59 ARG HB2 H 0.65 0.01 2 526 59 59 ARG HB3 H 0.91 0.01 2 527 59 59 ARG HG2 H -0.35 0.01 2 528 59 59 ARG HD2 H 3.11 0.01 2 529 59 59 ARG HD3 H 2.83 0.01 2 530 59 59 ARG CA C 54.23 0.01 1 531 59 59 ARG CB C 30.01 0.01 1 532 59 59 ARG CG C 27.41 0.01 1 533 59 59 ARG N N 113.8 0.1 1 534 60 60 ASN H H 6.90 0.01 1 535 60 60 ASN HA H 4.03 0.01 1 536 60 60 ASN HB2 H 2.54 0.01 2 537 60 60 ASN HB3 H 3.05 0.01 2 538 60 60 ASN CA C 54.09 0.01 1 539 60 60 ASN CB C 36.69 0.01 1 540 60 60 ASN N N 114.5 0.1 1 541 61 61 TYR H H 8.09 0.01 1 542 61 61 TYR HA H 4.99 0.01 1 543 61 61 TYR HB2 H 1.70 0.01 2 544 61 61 TYR HB3 H 2.80 0.01 2 545 61 61 TYR HD1 H 6.13 0.01 3 546 61 61 TYR HE1 H 5.66 0.01 3 547 61 61 TYR CA C 51.45 0.01 1 548 61 61 TYR CB C 40.07 0.01 1 549 61 61 TYR N N 117.1 0.1 1 550 62 62 SER H H 8.36 0.01 1 551 62 62 SER HA H 4.17 0.01 1 552 62 62 SER HB2 H 3.74 0.01 2 553 62 62 SER CA C 59.30 0.01 1 554 62 62 SER CB C 63.93 0.01 1 555 62 62 SER N N 120.2 0.1 1 556 63 63 TRP H H 8.63 0.01 1 557 63 63 TRP HA H 4.76 0.01 1 558 63 63 TRP HB2 H 3.09 0.01 2 559 63 63 TRP HB3 H 3.53 0.01 2 560 63 63 TRP HD1 H 6.77 0.01 1 561 63 63 TRP HE1 H 10.3 0.01 1 562 63 63 TRP HE3 H 6.53 0.01 1 563 63 63 TRP HZ2 H 7.94 0.01 1 564 63 63 TRP HZ3 H 7.34 0.01 1 565 63 63 TRP CA C 58.15 0.01 1 566 63 63 TRP CB C 34.13 0.01 1 567 63 63 TRP N N 128.1 0.1 1 568 63 63 TRP NE1 N 129.7 0.1 1 569 64 64 MET H H 7.29 0.01 1 570 64 64 MET HA H 5.78 0.01 1 571 64 64 MET HB2 H 1.95 0.01 2 572 64 64 MET HG2 H 2.80 0.01 2 573 64 64 MET HG3 H 2.51 0.01 2 574 64 64 MET HE H 1.94 0.01 1 575 64 64 MET CA C 54.97 0.01 1 576 64 64 MET CB C 36.70 0.01 1 577 64 64 MET CE C 14.15 0.01 1 578 64 64 MET N N 124.6 0.1 1 579 65 65 ASP H H 9.12 0.01 1 580 65 65 ASP HA H 4.34 0.01 1 581 65 65 ASP HB2 H 2.96 0.01 2 582 65 65 ASP HB3 H 3.14 0.01 2 583 65 65 ASP CA C 53.72 0.01 1 584 65 65 ASP CB C 42.87 0.01 1 585 65 65 ASP N N 122.7 0.1 1 586 66 66 ILE H H 7.92 0.01 1 587 66 66 ILE HA H 5.10 0.01 1 588 66 66 ILE HB H 1.59 0.01 1 589 66 66 ILE HG12 H 1.67 0.01 2 590 66 66 ILE HG2 H 0.62 0.01 1 591 66 66 ILE HD1 H 0.72 0.01 1 592 66 66 ILE CA C 60.79 0.01 1 593 66 66 ILE CB C 41.42 0.01 1 594 66 66 ILE CG1 C 27.61 0.01 1 595 66 66 ILE CG2 C 17.68 0.01 1 596 66 66 ILE CD1 C 13.99 0.01 1 597 66 66 ILE N N 116.2 0.1 1 598 67 67 ILE H H 9.59 0.01 1 599 67 67 ILE HA H 4.96 0.01 1 600 67 67 ILE HB H 2.00 0.01 1 601 67 67 ILE HG12 H 1.83 0.01 2 602 67 67 ILE HG2 H 0.62 0.01 1 603 67 67 ILE HD1 H 1.20 0.01 1 604 67 67 ILE CA C 59.39 0.01 1 605 67 67 ILE CB C 42.29 0.01 1 606 67 67 ILE CG1 C 30.54 0.01 1 607 67 67 ILE CG2 C 17.12 0.01 1 608 67 67 ILE CD1 C 14.18 0.01 1 609 67 67 ILE N N 126.3 0.1 1 610 68 68 THR H H 8.35 0.01 1 611 68 68 THR HA H 4.69 0.01 1 612 68 68 THR HB H 3.96 0.01 1 613 68 68 THR HG2 H 1.22 0.01 1 614 68 68 THR CA C 62.67 0.01 1 615 68 68 THR CB C 69.04 0.01 1 616 68 68 THR CG2 C 17.04 0.01 1 617 68 68 THR N N 120.5 0.1 1 618 69 69 ILE H H 9.45 0.01 1 619 69 69 ILE HA H 4.06 0.01 1 620 69 69 ILE HB H 2.25 0.01 1 621 69 69 ILE HG12 H 0.89 0.01 2 622 69 69 ILE HG2 H 0.99 0.01 1 623 69 69 ILE HD1 H 0.84 0.01 1 624 69 69 ILE CA C 61.06 0.01 1 625 69 69 ILE CB C 38.07 0.01 1 626 69 69 ILE CG1 C 26.89 0.01 1 627 69 69 ILE CG2 C 18.62 0.01 1 628 69 69 ILE CD1 C 13.75 0.01 1 629 69 69 ILE N N 128.6 0.1 1 630 70 70 CYS H H 7.01 0.01 1 631 70 70 CYS HA H 4.68 0.01 1 632 70 70 CYS HB2 H 3.36 0.01 2 633 70 70 CYS HB3 H 3.66 0.01 2 634 70 70 CYS CA C 56.60 0.01 1 635 70 70 CYS CB C 29.27 0.01 1 636 70 70 CYS N N 116.7 0.1 1 637 71 71 LYS H H 8.72 0.01 1 638 71 71 LYS HA H 3.08 0.01 1 639 71 71 LYS HB2 H 1.15 0.01 2 640 71 71 LYS HB3 H 1.35 0.01 2 641 71 71 LYS HG2 H 0.99 0.01 2 642 71 71 LYS CA C 59.33 0.01 1 643 71 71 LYS CB C 31.71 0.01 1 644 71 71 LYS N N 124.7 0.1 1 645 72 72 ASP H H 8.31 0.01 1 646 72 72 ASP HA H 4.53 0.01 1 647 72 72 ASP HB2 H 2.56 0.01 2 648 72 72 ASP CA C 55.77 0.01 1 649 72 72 ASP CB C 40.84 0.01 1 650 72 72 ASP N N 115.0 0.1 1 651 73 73 LYS H H 7.07 0.01 1 652 73 73 LYS HA H 4.54 0.01 1 653 73 73 LYS HB2 H 1.78 0.01 2 654 73 73 LYS HG2 H 1.25 0.01 2 655 73 73 LYS HE2 H 3.77 0.01 2 656 73 73 LYS CA C 55.32 0.01 1 657 73 73 LYS CB C 32.79 0.01 1 658 73 73 LYS N N 114.9 0.1 1 659 74 74 LEU H H 7.49 0.01 1 660 74 74 LEU HA H 5.02 0.01 1 661 74 74 LEU HB2 H 1.77 0.01 2 662 74 74 LEU HB3 H 1.98 0.01 2 663 74 74 LEU HG H 1.51 0.01 1 664 74 74 LEU HD1 H 0.78 0.01 2 665 74 74 LEU HD2 H 0.94 0.01 2 666 74 74 LEU CA C 51.38 0.01 1 667 74 74 LEU CB C 44.02 0.01 1 668 74 74 LEU CG C 29.25 0.01 1 669 74 74 LEU CD1 C 26.26 0.01 2 670 74 74 LEU CD2 C 24.58 0.01 2 671 74 74 LEU N N 122.7 0.1 1 672 75 75 PRO HA H 4.30 0.01 1 673 75 75 PRO HD2 H 3.54 0.01 2 674 75 75 PRO HD3 H 3.95 0.01 2 675 75 75 PRO CA C 62.92 0.01 1 676 75 75 PRO CD C 49.97 0.01 1 677 76 76 ASN H H 8.80 0.01 1 678 76 76 ASN HA H 4.17 0.01 1 679 76 76 ASN HB2 H 2.35 0.01 2 680 76 76 ASN HB3 H 2.59 0.01 2 681 76 76 ASN CA C 53.42 0.01 1 682 76 76 ASN CB C 36.95 0.01 1 683 76 76 ASN N N 118.8 0.1 1 684 77 77 TYR H H 7.30 0.01 1 685 77 77 TYR HA H 3.23 0.01 1 686 77 77 TYR HB2 H 2.56 0.01 2 687 77 77 TYR HB3 H 3.46 0.01 2 688 77 77 TYR HD1 H 6.64 0.01 3 689 77 77 TYR HE1 H 6.32 0.01 3 690 77 77 TYR CA C 62.87 0.01 1 691 77 77 TYR CB C 39.42 0.01 1 692 77 77 TYR N N 117.9 0.1 1 693 78 78 GLU H H 8.65 0.01 1 694 78 78 GLU HA H 3.19 0.01 1 695 78 78 GLU HB2 H 1.59 0.01 2 696 78 78 GLU HB3 H 1.67 0.01 2 697 78 78 GLU HG2 H 2.18 0.01 2 698 78 78 GLU HG3 H 1.95 0.01 2 699 78 78 GLU CA C 59.98 0.01 1 700 78 78 GLU CB C 28.39 0.01 1 701 78 78 GLU CG C 36.96 0.01 1 702 78 78 GLU N N 115.8 0.1 1 703 79 79 GLU H H 7.27 0.01 1 704 79 79 GLU HA H 3.28 0.01 1 705 79 79 GLU HB2 H 1.36 0.01 2 706 79 79 GLU HG2 H 1.69 0.01 2 707 79 79 GLU CA C 58.30 0.01 1 708 79 79 GLU CB C 28.85 0.01 1 709 79 79 GLU N N 118.3 0.1 1 710 80 80 LYS H H 7.40 0.01 1 711 80 80 LYS HA H 2.25 0.01 1 712 80 80 LYS HB2 H -0.02 0.01 2 713 80 80 LYS HB3 H 0.86 0.01 2 714 80 80 LYS HG2 H 0.49 0.01 2 715 80 80 LYS HG3 H 0.15 0.01 2 716 80 80 LYS CA C 57.29 0.01 1 717 80 80 LYS CB C 30.86 0.01 1 718 80 80 LYS N N 119.9 0.1 1 719 81 81 ILE H H 7.41 0.01 1 720 81 81 ILE HA H 2.68 0.01 1 721 81 81 ILE HB H 1.14 0.01 1 722 81 81 ILE HG12 H 0.42 0.01 2 723 81 81 ILE HG13 H 0.50 0.01 2 724 81 81 ILE HG2 H 0.14 0.01 1 725 81 81 ILE HD1 H 0.27 0.01 1 726 81 81 ILE CA C 62.33 0.01 1 727 81 81 ILE CB C 35.72 0.01 1 728 81 81 ILE CG1 C 25.61 0.01 1 729 81 81 ILE CG2 C 17.35 0.01 1 730 81 81 ILE CD1 C 11.91 0.01 1 731 81 81 ILE N N 113.3 0.01 1 732 82 82 LYS H H 6.04 0.01 1 733 82 82 LYS HA H 3.18 0.01 1 734 82 82 LYS HB2 H 1.00 0.01 2 735 82 82 LYS HB3 H 1.05 0.01 2 736 82 82 LYS HG2 H 0.68 0.01 2 737 82 82 LYS HG3 H 0.92 0.01 2 738 82 82 LYS HE2 H 2.45 0.01 2 739 82 82 LYS CA C 58.66 0.01 1 740 82 82 LYS CB C 31.25 0.01 1 741 82 82 LYS CG C 24.28 0.01 1 742 82 82 LYS N N 120.7 0.1 1 743 83 83 MET H H 5.76 0.01 1 744 83 83 MET HA H 1.65 0.01 1 745 83 83 MET HB2 H -0.82 0.01 2 746 83 83 MET HB3 H 0.10 0.01 2 747 83 83 MET HG2 H -0.43 0.01 2 748 83 83 MET HG3 H -0.23 0.01 2 749 83 83 MET HE H -0.34 0.01 1 750 83 83 MET CA C 56.23 0.01 1 751 83 83 MET CB C 29.13 0.01 1 752 83 83 MET CG C 26.49 0.01 1 753 83 83 MET CE C 12.15 0.01 1 754 83 83 MET N N 118.3 0.01 1 755 84 84 PHE H H 7.45 0.01 9 756 84 84 PHE HB2 H 4.15 0.01 9 757 84 84 PHE CA C 61.38 0.01 9 758 84 84 PHE N N 113.2 0.1 9 759 89 89 LEU HA H 4.61 0.01 9 760 89 89 LEU HB2 H 1.47 0.01 9 761 89 89 LEU HB3 H 1.96 0.01 9 762 89 89 LEU HD1 H -0.05 0.01 9 763 89 89 LEU HD2 H 0.56 0.01 9 764 89 89 LEU CA C 53.47 0.01 9 765 89 89 LEU CB C 43.04 0.01 9 766 89 89 LEU CD1 C 26.70 0.01 9 767 89 89 LEU CD2 C 26.49 0.01 9 768 92 92 ASP HA H 4.67 0.01 9 769 92 92 ASP HB2 H 2.41 0.01 9 770 92 92 ASP HB3 H 2.69 0.01 9 771 92 92 ASP CA C 50.88 0.01 9 772 92 92 ASP CB C 41.41 0.01 9 773 95 95 ILE H H 8.95 0.01 1 774 95 95 ILE HA H 4.61 0.01 1 775 95 95 ILE HB H 0.40 0.01 1 776 95 95 ILE HG12 H -0.61 0.01 2 777 95 95 ILE HG13 H -0.10 0.01 2 778 95 95 ILE HG2 H -0.52 0.01 1 779 95 95 ILE HD1 H 0.41 0.01 1 780 95 95 ILE CA C 60.31 0.01 1 781 95 95 ILE CB C 38.00 0.01 1 782 95 95 ILE CG1 C 26.48 0.01 1 783 95 95 ILE CG2 C 20.41 0.01 1 784 95 95 ILE CD1 C 16.92 0.01 1 785 95 95 ILE N N 116.2 0.1 1 786 96 96 ARG H H 7.70 0.01 1 787 96 96 ARG HA H 3.90 0.01 1 788 96 96 ARG HB2 H 1.95 0.01 2 789 96 96 ARG HG2 H 1.74 0.01 2 790 96 96 ARG HD2 H 2.77 0.01 2 791 96 96 ARG CA C 53.29 0.01 1 792 96 96 ARG N N 118.7 0.1 1 793 97 97 TYR H H 10.63 0.01 1 794 97 97 TYR HA H 4.95 0.01 1 795 97 97 TYR HB2 H 2.01 0.01 2 796 97 97 TYR HB3 H 2.05 0.01 2 797 97 97 TYR HD1 H 6.57 0.01 3 798 97 97 TYR HE1 H 6.34 0.01 3 799 97 97 TYR CA C 59.43 0.01 1 800 97 97 TYR CB C 42.80 0.01 1 801 97 97 TYR N N 113.2 0.01 1 802 98 98 ILE H H 9.47 0.01 1 803 98 98 ILE HA H 3.97 0.01 1 804 98 98 ILE HB H 2.47 0.01 1 805 98 98 ILE HG12 H 1.18 0.01 2 806 98 98 ILE HG13 H 1.19 0.01 2 807 98 98 ILE HG2 H 0.50 0.01 1 808 98 98 ILE HD1 H 0.68 0.01 1 809 98 98 ILE CA C 59.95 0.01 1 810 98 98 ILE CB C 38.43 0.01 1 811 98 98 ILE CG1 C 25.50 0.01 1 812 98 98 ILE CG2 C 18.44 0.01 1 813 98 98 ILE CD1 C 8.20 0.01 1 814 98 98 ILE N N 128.3 0.1 1 815 99 99 LEU H H 8.38 0.01 1 816 99 99 LEU HA H 3.90 0.01 1 817 99 99 LEU HB2 H 0.92 0.01 2 818 99 99 LEU HB3 H 1.10 0.01 2 819 99 99 LEU HG H 1.20 0.01 1 820 99 99 LEU HD1 H -0.35 0.01 2 821 99 99 LEU HD2 H -0.03 0.01 2 822 99 99 LEU CA C 54.49 0.01 1 823 99 99 LEU CB C 42.70 0.01 1 824 99 99 LEU CG C 25.81 0.01 1 825 99 99 LEU CD1 C 21.02 0.01 2 826 99 99 LEU CD2 C 25.74 0.01 2 827 99 99 LEU N N 128.5 0.1 1 828 100 100 ASP H H 7.96 0.01 1 829 100 100 ASP HA H 4.71 0.01 1 830 100 100 ASP HB2 H 2.46 0.01 2 831 100 100 ASP HB3 H 2.83 0.01 2 832 100 100 ASP CA C 53.56 0.01 1 833 100 100 ASP CB C 43.45 0.01 1 834 100 100 ASP N N 114.7 0.1 1 835 101 101 GLY H H 8.46 0.01 1 836 101 101 GLY HA2 H 3.97 0.01 2 837 101 101 GLY HA3 H 4.18 0.01 2 838 101 101 GLY CA C 46.09 0.01 1 839 101 101 GLY N N 111.2 0.1 1 840 102 102 SER H H 8.32 0.01 1 841 102 102 SER HA H 5.28 0.01 1 842 102 102 SER HB2 H 3.53 0.01 2 843 102 102 SER HB3 H 3.66 0.01 2 844 102 102 SER CA C 57.94 0.01 1 845 102 102 SER CB C 63.82 0.01 1 846 102 102 SER N N 111.1 0.1 1 847 103 103 GLY H H 9.13 0.01 1 848 103 103 GLY HA2 H 4.04 0.01 2 849 103 103 GLY HA3 H 4.25 0.01 2 850 103 103 GLY CA C 45.55 0.01 1 851 103 103 GLY N N 108.6 0.1 1 852 104 104 TYR H H 9.46 0.01 1 853 104 104 TYR HA H 5.61 0.01 1 854 104 104 TYR HB2 H 3.50 0.01 2 855 104 104 TYR HB3 H 3.56 0.01 2 856 104 104 TYR HD2 H 6.54 0.01 3 857 104 104 TYR CA C 56.30 0.01 1 858 104 104 TYR CB C 40.07 0.01 1 859 104 104 TYR N N 116.9 0.1 1 860 105 105 PHE H H 9.77 0.01 1 861 105 105 PHE HA H 5.10 0.01 1 862 105 105 PHE HB2 H 3.08 0.01 2 863 105 105 PHE HB3 H 3.53 0.01 2 864 105 105 PHE HD1 H 7.20 0.01 3 865 105 105 PHE CA C 58.54 0.01 1 866 105 105 PHE CB C 40.28 0.01 1 867 105 105 PHE N N 121.0 0.01 1 868 106 106 ASP H H 9.58 0.01 1 869 106 106 ASP HA H 4.71 0.01 1 870 106 106 ASP HB2 H 2.67 0.01 2 871 106 106 ASP CA C 53.08 0.01 1 872 106 106 ASP CB C 43.94 0.01 1 873 106 106 ASP N N 120.8 0.1 1 874 107 107 VAL H H 10.63 0.01 1 875 107 107 VAL HA H 3.98 0.01 1 876 107 107 VAL HB H 1.21 0.01 1 877 107 107 VAL HG1 H 0.60 0.05 2 878 107 107 VAL HG2 H 0.87 0.01 2 879 107 107 VAL CA C 59.47 0.01 1 880 107 107 VAL CG2 C 20.89 0.01 2 881 107 107 VAL N N 113.3 0.1 1 882 108 108 ARG H H 8.26 0.01 1 883 108 108 ARG HA H 5.10 0.01 1 884 108 108 ARG HB2 H 1.46 0.01 2 885 108 108 ARG HB3 H 1.48 0.01 2 886 108 108 ARG HG2 H 1.04 0.01 2 887 108 108 ARG HG3 H 1.70 0.01 2 888 108 108 ARG HD2 H 3.39 0.01 2 889 108 108 ARG CA C 54.03 0.01 1 890 108 108 ARG CB C 29.36 0.01 1 891 108 108 ARG CG C 29.59 0.01 1 892 108 108 ARG N N 123.0 0.1 1 893 109 109 ASP H H 9.47 0.01 1 894 109 109 ASP HA H 4.95 0.01 1 895 109 109 ASP HB2 H 3.77 0.01 2 896 109 109 ASP CA C 51.88 0.01 1 897 109 109 ASP CB C 41.20 0.01 1 898 109 109 ASP N N 122.9 0.01 1 899 110 110 LYS H H 8.33 0.01 1 900 110 110 LYS HA H 4.01 0.01 1 901 110 110 LYS HB2 H 1.90 0.01 2 902 110 110 LYS HG2 H 2.32 0.01 2 903 110 110 LYS CA C 60.28 0.01 1 904 110 110 LYS CB C 29.16 0.01 1 905 110 110 LYS CG C 33.62 0.01 1 906 110 110 LYS N N 118.2 0.1 1 907 111 111 GLU H H 8.02 0.01 1 908 111 111 GLU HA H 4.51 0.01 1 909 111 111 GLU HB2 H 1.81 0.01 2 910 111 111 GLU HG2 H 2.22 0.01 2 911 111 111 GLU HG3 H 2.45 0.01 2 912 111 111 GLU CA C 55.25 0.01 1 913 111 111 GLU CB C 29.20 0.01 1 914 111 111 GLU N N 118.2 0.1 1 915 112 112 ASP H H 8.48 0.01 1 916 112 112 ASP HA H 4.62 0.01 1 917 112 112 ASP HB2 H 3.38 0.01 2 918 112 112 ASP CA C 55.72 0.01 1 919 112 112 ASP CB C 41.28 0.01 1 920 112 112 ASP N N 119.8 0.1 1 921 113 113 GLN H H 9.23 0.01 1 922 113 113 GLN HA H 4.86 0.01 1 923 113 113 GLN HB2 H 1.97 0.01 2 924 113 113 GLN HG2 H 2.37 0.01 2 925 113 113 GLN CA C 54.23 0.01 1 926 113 113 GLN CB C 30.33 0.01 1 927 113 113 GLN N N 119.9 0.1 1 928 114 114 TRP H H 9.12 0.01 1 929 114 114 TRP HA H 5.51 0.01 1 930 114 114 TRP HB2 H 3.48 0.01 2 931 114 114 TRP HD1 H 7.62 0.01 1 932 114 114 TRP HE1 H 10.28 0.01 1 933 114 114 TRP HE3 H 7.486 0.01 1 934 114 114 TRP CA C 58.72 0.01 1 935 114 114 TRP CB C 32.77 0.01 1 936 114 114 TRP N N 121.4 0.1 1 937 114 114 TRP NE1 N 129.7 0.1 1 938 115 115 ILE H H 10.39 0.01 1 939 115 115 ILE HA H 4.40 0.01 1 940 115 115 ILE HB H 1.90 0.01 1 941 115 115 ILE HG12 H -0.08 0.01 2 942 115 115 ILE HG13 H 1.61 0.01 2 943 115 115 ILE HG2 H 0.54 0.01 1 944 115 115 ILE HD1 H 0.66 0.01 1 945 115 115 ILE CA C 61.14 0.01 1 946 115 115 ILE CB C 40.04 0.01 1 947 115 115 ILE CG1 C 27.45 0.01 1 948 115 115 ILE CG2 C 16.97 0.01 1 949 115 115 ILE CD1 C 14.61 0.01 1 950 115 115 ILE N N 128.2 0.1 1 951 116 116 ARG H H 9.24 0.01 1 952 116 116 ARG HA H 5.77 0.01 1 953 116 116 ARG HB2 H 1.93 0.01 2 954 116 116 ARG HG2 H 0.90 0.01 2 955 116 116 ARG HD2 H 2.54 0.01 2 956 116 116 ARG HD3 H 2.87 0.01 2 957 116 116 ARG CA C 55.15 0.01 1 958 116 116 ARG CB C 32.97 0.01 1 959 116 116 ARG N N 129.8 0.1 1 960 117 117 ILE H H 9.79 0.01 1 961 117 117 ILE HA H 4.30 0.01 1 962 117 117 ILE HB H 2.51 0.01 1 963 117 117 ILE HG12 H 2.04 0.01 2 964 117 117 ILE HG2 H 0.68 0.01 1 965 117 117 ILE HD1 H 0.58 0.01 1 966 117 117 ILE CA C 60.74 0.01 1 967 117 117 ILE CB C 39.88 0.01 1 968 117 117 ILE CG2 C 17.41 0.01 1 969 117 117 ILE CD1 C 14.45 0.01 1 970 117 117 ILE N N 127.4 0.1 1 971 118 118 PHE H H 8.96 0.01 1 972 118 118 PHE HA H 5.58 0.01 1 973 118 118 PHE HB2 H 3.12 0.01 2 974 118 118 PHE HB3 H 3.53 0.01 2 975 118 118 PHE HD1 H 7.39 0.01 3 976 118 118 PHE HE1 H 7.51 0.01 3 977 118 118 PHE CA C 56.22 0.01 1 978 118 118 PHE CB C 33.87 0.01 1 979 118 118 PHE N N 128.3 0.1 1 980 119 119 MET H H 8.83 0.01 1 981 119 119 MET HA H 5.11 0.01 1 982 119 119 MET HB2 H 1.95 0.01 2 983 119 119 MET HG2 H 2.66 0.01 2 984 119 119 MET HE H 1.54 0.01 1 985 119 119 MET CA C 52.67 0.01 1 986 119 119 MET CB C 35.42 0.01 1 987 119 119 MET CE C 14.28 0.01 1 988 119 119 MET N N 127.4 0.1 1 989 120 120 GLU H H 9.57 0.01 1 990 120 120 GLU HA H 4.72 0.01 1 991 120 120 GLU HB2 H 1.92 0.01 2 992 120 120 GLU HG2 H 3.08 0.01 2 993 120 120 GLU CA C 53.25 0.01 1 994 120 120 GLU CB C 33.55 0.01 1 995 120 120 GLU N N 120.3 0.1 1 996 121 121 LYS H H 7.47 0.01 1 997 121 121 LYS HA H 3.51 0.01 1 998 121 121 LYS HB2 H 1.69 0.01 2 999 121 121 LYS HB3 H 1.83 0.01 2 1000 121 121 LYS HG2 H 1.23 0.01 2 1001 121 121 LYS CA C 58.66 0.01 1 1002 121 121 LYS CB C 33.52 0.01 1 1003 121 121 LYS N N 118.6 0.1 1 1004 122 122 GLY H H 9.18 0.01 1 1005 122 122 GLY HA2 H 3.75 0.01 2 1006 122 122 GLY HA3 H 4.77 0.01 2 1007 122 122 GLY CA C 45.87 0.01 1 1008 122 122 GLY N N 117.3 0.01 1 1009 123 123 ASP H H 8.52 0.01 1 1010 123 123 ASP HA H 5.04 0.01 1 1011 123 123 ASP HB2 H 2.69 0.01 2 1012 123 123 ASP HB3 H 3.08 0.01 2 1013 123 123 ASP CA C 54.94 0.01 1 1014 123 123 ASP CB C 43.09 0.01 1 1015 123 123 ASP N N 122.3 0.1 1 1016 124 124 MET H H 8.75 0.01 1 1017 124 124 MET HA H 5.12 0.01 1 1018 124 124 MET HB2 H 1.49 0.01 2 1019 124 124 MET HB3 H 1.65 0.01 2 1020 124 124 MET HG2 H 2.22 0.01 2 1021 124 124 MET HE H 0.68 0.01 1 1022 124 124 MET CA C 53.75 0.01 1 1023 124 124 MET CB C 35.33 0.01 1 1024 124 124 MET CE C 17.36 0.01 1 1025 124 124 MET N N 125.2 0.1 1 1026 125 125 VAL H H 8.02 0.01 1 1027 125 125 VAL HA H 4.71 0.01 1 1028 125 125 VAL HB H 0.98 0.01 1 1029 125 125 VAL HG1 H -0.82 0.01 2 1030 125 125 VAL HG2 H -0.43 0.01 2 1031 125 125 VAL CA C 56.90 0.01 1 1032 125 125 VAL CB C 35.47 0.01 1 1033 125 125 VAL CG1 C 17.97 0.01 2 1034 125 125 VAL CG2 C 20.48 0.01 2 1035 125 125 VAL N N 123.4 0.1 1 1036 126 126 THR H H 6.95 0.01 1 1037 126 126 THR HA H 2.18 0.01 1 1038 126 126 THR HB H 2.40 0.01 1 1039 126 126 THR HG2 H -0.78 0.01 1 1040 126 126 THR CA C 58.87 0.01 1 1041 126 126 THR CB C 68.84 0.01 1 1042 126 126 THR CG2 C 20.62 0.01 1 1043 126 126 THR N N 118.7 0.1 1 1044 127 127 LEU H H 7.56 0.01 1 1045 127 127 LEU HA H 3.91 0.01 1 1046 127 127 LEU HB2 H 0.92 0.01 2 1047 127 127 LEU HB3 H 0.92 0.01 2 1048 127 127 LEU HG H 1.20 0.01 1 1049 127 127 LEU HD1 H -0.37 0.01 2 1050 127 127 LEU HD2 H -0.03 0.01 2 1051 127 127 LEU CA C 54.21 0.01 1 1052 127 127 LEU CB C 42.99 0.01 1 1053 127 127 LEU CD1 C 26.98 0.01 2 1054 127 127 LEU CD2 C 26.65 0.01 2 1055 127 127 LEU N N 121.0 0.1 1 1056 129 129 ALA H H 8.19 0.01 1 1057 129 129 ALA HA H 4.75 0.01 1 1058 129 129 ALA HB H 1.91 0.01 1 1059 129 129 ALA CB C 16.81 0.01 1 1060 130 130 GLY H H 7.30 0.01 1 1061 130 130 GLY HA2 H 3.35 0.01 2 1062 130 130 GLY HA3 H 3.51 0.01 2 1063 130 130 GLY CA C 46.01 0.01 1 1064 130 130 GLY N N 118.0 0.1 1 1065 131 131 ILE H H 6.81 0.01 1 1066 131 131 ILE HA H 5.14 0.01 1 1067 131 131 ILE HB H 0.47 0.01 1 1068 131 131 ILE HG12 H 1.23 0.01 2 1069 131 131 ILE HG2 H -0.14 0.01 1 1070 131 131 ILE HD1 H -0.18 0.01 1 1071 131 131 ILE CG2 C 16.84 0.01 1 1072 131 131 ILE CD1 C 14.47 0.01 1 1073 131 131 ILE N N 120.7 0.1 1 1074 132 132 TYR H H 9.04 0.01 1 1075 132 132 TYR HA H 6.54 0.01 1 1076 132 132 TYR HB2 H 3.25 0.01 2 1077 132 132 TYR HB3 H 3.48 0.01 2 1078 132 132 TYR HD1 H 5.90 0.01 3 1079 132 132 TYR CA C 56.36 0.01 1 1080 132 132 TYR CB C 42.46 0.01 1 1081 132 132 TYR N N 125.6 0.1 1 1082 135 135 PHE H H 6.50 0.01 1 1083 135 135 PHE HA H 4.37 0.01 1 1084 135 135 PHE HB2 H 2.55 0.01 2 1085 135 135 PHE HB3 H 3.24 0.01 2 1086 135 135 PHE HD1 H 7.23 0.01 3 1087 135 135 PHE CA C 58.99 0.01 1 1088 135 135 PHE CB C 39.65 0.01 1 1089 135 135 PHE N N 119.9 0.1 1 1090 136 136 THR H H 9.00 0.01 1 1091 136 136 THR HA H 4.06 0.01 1 1092 136 136 THR HB H 3.91 0.01 1 1093 136 136 THR HG2 H 0.82 0.01 1 1094 136 136 THR CA C 60.41 0.01 1 1095 136 136 THR CB C 73.13 0.01 1 1096 136 136 THR CG2 C 18.74 0.01 1 1097 136 136 THR N N 128.1 0.1 1 1098 137 137 VAL H H 6.01 0.01 1 1099 137 137 VAL HA H 4.32 0.01 1 1100 137 137 VAL HB H 2.92 0.01 1 1101 137 137 VAL HG1 H 0.88 0.01 2 1102 137 137 VAL HG2 H 1.25 0.01 2 1103 137 137 VAL CA C 62.27 0.01 1 1104 137 137 VAL CB C 31.40 0.01 1 1105 137 137 VAL CG1 C 17.60 0.01 2 1106 137 137 VAL CG2 C 21.72 0.01 2 1107 137 137 VAL N N 115.8 0.1 1 1108 138 138 ASP H H 8.02 0.01 1 1109 138 138 ASP HA H 4.30 0.01 1 1110 138 138 ASP HB2 H 2.91 0.01 2 1111 138 138 ASP CA C 52.70 0.01 1 1112 138 138 ASP N N 119.1 0.1 1 1113 139 139 GLU H H 7.87 0.01 1 1114 139 139 GLU HA H 5.35 0.01 1 1115 139 139 GLU HB2 H 2.06 0.01 2 1116 139 139 GLU CA C 58.86 0.01 1 1117 139 139 GLU CB C 29.23 0.01 1 1118 139 139 GLU N N 114.7 0.1 1 1119 140 140 LYS H H 8.79 0.01 1 1120 140 140 LYS HA H 4.21 0.01 1 1121 140 140 LYS HB2 H 1.44 0.01 2 1122 140 140 LYS HB3 H 1.97 0.01 2 1123 140 140 LYS HG2 H 1.72 0.01 2 1124 140 140 LYS HG3 H 2.17 0.01 2 1125 140 140 LYS HE2 H 3.48 0.01 2 1126 140 140 LYS CA C 57.32 0.01 1 1127 140 140 LYS CB C 31.54 0.01 1 1128 140 140 LYS N N 120.0 0.1 1 1129 141 141 ASN H H 8.35 0.01 1 1130 141 141 ASN HA H 4.07 0.01 1 1131 141 141 ASN HB2 H 2.89 0.01 2 1132 141 141 ASN HB3 H 3.18 0.01 2 1133 141 141 ASN CA C 54.86 0.01 1 1134 141 141 ASN CB C 37.83 0.01 1 1135 141 141 ASN N N 114.9 0.1 1 1136 142 142 TYR H H 9.77 0.01 1 1137 142 142 TYR HA H 5.45 0.01 1 1138 142 142 TYR HB2 H 2.42 0.01 2 1139 142 142 TYR HB3 H 3.33 0.01 2 1140 142 142 TYR HD1 H 7.01 0.01 3 1141 142 142 TYR HE1 H 6.49 0.01 3 1142 142 142 TYR CA C 58.89 0.01 1 1143 142 142 TYR CB C 39.85 0.01 1 1144 142 142 TYR N N 118.0 0.1 1 1145 143 143 THR H H 8.51 0.01 1 1146 143 143 THR HA H 4.14 0.01 1 1147 143 143 THR HB H 3.75 0.01 1 1148 143 143 THR HG2 H 1.23 0.01 1 1149 143 143 THR CA C 63.53 0.01 1 1150 143 143 THR CB C 72.53 0.01 1 1151 143 143 THR CG2 C 17.00 0.01 1 1152 143 143 THR N N 126.4 0.1 1 1153 144 144 LYS H H 8.47 0.01 1 1154 144 144 LYS HA H 5.10 0.01 1 1155 144 144 LYS HB2 H 2.04 0.01 2 1156 144 144 LYS HG2 H 1.33 0.01 2 1157 144 144 LYS HE2 H 2.51 0.01 2 1158 144 144 LYS HE3 H 2.57 0.01 2 1159 144 144 LYS CA C 55.24 0.01 1 1160 144 144 LYS CB C 32.89 0.01 1 1161 144 144 LYS N N 129.8 0.1 1 1162 145 145 ALA H H 9.29 0.01 1 1163 145 145 ALA HA H 5.27 0.01 1 1164 145 145 ALA HB H 1.27 0.01 1 1165 145 145 ALA CA C 50.15 0.01 1 1166 145 145 ALA CB C 21.95 0.01 1 1167 145 145 ALA N N 129.3 0.1 1 1168 146 146 MET H H 9.77 0.01 1 1169 146 146 MET HA H 5.32 0.01 1 1170 146 146 MET HB2 H 2.15 0.01 2 1171 146 146 MET HB3 H 2.23 0.01 2 1172 146 146 MET HG2 H 2.24 0.01 2 1173 146 146 MET HE H 1.98 0.01 1 1174 146 146 MET CA C 54.70 0.01 1 1175 146 146 MET CB C 35.88 0.01 1 1176 146 146 MET CG C 32.91 0.01 1 1177 146 146 MET CE C 16.92 0.01 1 1178 146 146 MET N N 124.1 0.1 1 1179 147 147 ARG H H 9.82 0.01 1 1180 147 147 ARG HA H 5.36 0.01 1 1181 147 147 ARG HB2 H 1.62 0.01 2 1182 147 147 ARG HB3 H 1.87 0.01 2 1183 147 147 ARG HD2 H 3.83 0.01 2 1184 147 147 ARG HD3 H 4.34 0.01 2 1185 147 147 ARG CA C 56.17 0.01 1 1186 147 147 ARG CB C 33.36 0.01 1 1187 147 147 ARG N N 128.7 0.1 1 1188 148 148 LEU H H 7.27 0.01 1 1189 148 148 LEU HA H 6.03 0.01 1 1190 148 148 LEU HB2 H 0.64 0.01 2 1191 148 148 LEU HB3 H 0.98 0.01 2 1192 148 148 LEU HG H 1.39 0.01 1 1193 148 148 LEU HD1 H 0.47 0.01 2 1194 148 148 LEU HD2 H 0.80 0.01 2 1195 148 148 LEU CA C 53.65 0.01 1 1196 148 148 LEU CB C 44.49 0.01 1 1197 148 148 LEU CG C 28.71 0.01 1 1198 148 148 LEU CD1 C 25.73 0.01 2 1199 148 148 LEU CD2 C 25.81 0.01 2 1200 148 148 LEU N N 120.4 0.1 1 1201 149 149 PHE H H 8.92 0.01 1 1202 149 149 PHE HA H 4.18 0.01 1 1203 149 149 PHE HB2 H 2.94 0.01 2 1204 149 149 PHE HD1 H 7.61 0.01 3 1205 149 149 PHE HE1 H 7.37 0.01 3 1206 149 149 PHE CA C 57.77 0.01 1 1207 149 149 PHE N N 122.4 0.1 1 1208 150 150 VAL H H 7.39 0.01 1 1209 150 150 VAL HA H 4.85 0.01 1 1210 150 150 VAL HB H 1.82 0.01 1 1211 150 150 VAL HG1 H 0.69 0.01 2 1212 150 150 VAL HG2 H 0.91 0.01 2 1213 150 150 VAL CA C 60.94 0.01 1 1214 150 150 VAL CB C 29.72 0.01 1 1215 150 150 VAL CG2 C 20.72 0.01 2 1216 150 150 VAL N N 125.5 0.1 1 1217 151 151 GLY H H 7.51 0.01 1 1218 151 151 GLY HA2 H 3.68 0.01 2 1219 151 151 GLY HA3 H 4.39 0.01 2 1220 151 151 GLY CA C 44.06 0.01 1 1221 151 151 GLY N N 117.0 0.1 1 1222 152 152 GLU H H 7.87 0.01 1 1223 152 152 GLU HA H 3.96 0.01 1 1224 152 152 GLU HB2 H 1.90 0.01 2 1225 152 152 GLU HG2 H 2.33 0.01 2 1226 152 152 GLU CA C 54.09 0.01 1 1227 152 152 GLU CB C 29.15 0.01 1 1228 152 152 GLU N N 118.4 0.1 1 1229 153 153 PRO HA H 1.74 0.01 1 1230 153 153 PRO HB2 H 0.15 0.01 2 1231 153 153 PRO HB3 H 0.19 0.01 2 1232 153 153 PRO HG2 H 0.97 0.01 2 1233 153 153 PRO HD2 H 1.95 0.01 2 1234 153 153 PRO HD3 H 2.75 0.01 2 1235 153 153 PRO CA C 62.71 0.01 1 1236 153 153 PRO CB C 33.19 0.01 1 1237 153 153 PRO CD C 49.45 0.01 1 1238 154 154 VAL H H 6.04 0.01 1 1239 154 154 VAL HA H 3.52 0.01 1 1240 154 154 VAL HB H 2.18 0.01 1 1241 154 154 VAL HG1 H 0.90 0.01 2 1242 154 154 VAL HG2 H 0.95 0.01 2 1243 154 154 VAL CA C 63.28 0.01 1 1244 154 154 VAL CB C 31.76 0.01 1 1245 154 154 VAL CG1 C 19.21 0.01 2 1246 154 154 VAL CG2 C 20.50 0.01 2 1247 154 154 VAL N N 120.8 0.1 1 1248 156 156 THR HG2 H 1.23 0.01 9 1249 156 156 THR CA C 63.59 0.01 9 1250 156 156 THR CG2 C 22.95 0.01 9 1251 157 157 ALA H H 8.62 0.01 1 1252 157 157 ALA HA H 5.04 0.01 1 1253 157 157 ALA HB H 1.87 0.01 1 1254 157 157 ALA CA C 51.34 0.01 1 1255 157 157 ALA CB C 19.86 0.01 1 1256 157 157 ALA N N 132.3 0.1 1 1257 158 158 TYR H H 7.73 0.01 1 1258 158 158 TYR HA H 4.61 0.01 1 1259 158 158 TYR HB2 H 2.57 0.01 2 1260 158 158 TYR HB3 H 2.98 0.01 2 1261 158 158 TYR CA C 56.78 0.01 1 1262 158 158 TYR CB C 41.61 0.01 1 1263 158 158 TYR N N 115.3 0.01 1 1264 159 159 ASN H H 8.37 0.01 1 1265 161 161 PRO CA C 66.68 0.01 1 1266 162 162 ALA H H 8.67 0.01 1 1267 162 162 ALA HA H 5.31 0.01 1 1268 162 162 ALA HB H 1.07 0.01 1 1269 162 162 ALA CA C 50.61 0.01 1 1270 162 162 ALA CB C 17.73 0.01 1 1271 162 162 ALA N N 122.2 0.1 1 1272 163 163 ASP H H 8.92 0.01 1 1273 163 163 ASP HA H 4.06 0.01 1 1274 163 163 ASP HB2 H 2.79 0.01 2 1275 163 163 ASP CA C 56.38 0.01 1 1276 163 163 ASP CB C 38.88 0.01 1 1277 163 163 ASP N N 120.3 0.1 1 1278 164 164 HIS H H 8.11 0.01 1 1279 164 164 HIS HA H 4.10 0.01 1 1280 164 164 HIS CA C 52.34 0.01 1 1281 164 164 HIS N N 121.8 0.1 1 1282 165 165 PHE H H 8.51 0.01 1 1283 165 165 PHE HA H 5.33 0.01 1 1284 165 165 PHE HB2 H 3.39 0.01 2 1285 165 165 PHE HD1 H 6.84 0.01 3 1286 165 165 PHE CA C 52.67 0.01 1 1287 165 165 PHE CB C 42.09 0.01 1 1288 166 166 GLU H H 9.53 0.01 1 1289 166 166 GLU HA H 3.94 0.01 1 1290 166 166 GLU HB2 H 2.13 0.01 2 1291 166 166 GLU HG2 H 2.45 0.01 2 1292 166 166 GLU CA C 59.86 0.01 1 1293 166 166 GLU CB C 29.39 0.01 1 1294 166 166 GLU N N 129.1 0.1 1 1295 167 167 ALA H H 9.13 0.01 1 1296 167 167 ALA HA H 4.70 0.01 1 1297 167 167 ALA HB H 1.13 0.01 1 1298 167 167 ALA CA C 54.83 0.01 1 1299 167 167 ALA CB C 19.03 0.01 1 1300 167 167 ALA N N 119.1 0.1 1 1301 168 168 ARG H H 7.14 0.01 1 1302 168 168 ARG HA H 4.19 0.01 1 1303 168 168 ARG HB2 H 1.88 0.01 2 1304 168 168 ARG HG2 H 1.68 0.01 2 1305 168 168 ARG HD2 H 2.95 0.01 2 1306 168 168 ARG HD3 H 3.31 0.01 2 1307 168 168 ARG CA C 57.48 0.01 1 1308 168 168 ARG CB C 28.93 0.01 1 1309 168 168 ARG CD C 45.60 0.01 1 1310 168 168 ARG N N 115.1 0.01 1 1311 169 169 GLY H H 7.88 0.01 1 1312 169 169 GLY HA2 H 3.82 0.01 2 1313 169 169 GLY HA3 H 4.02 0.01 2 1314 169 169 GLY CA C 47.37 0.01 1 1315 169 169 GLY N N 107.9 0.1 1 1316 170 170 GLN H H 8.66 0.01 1 1317 170 170 GLN HA H 3.95 0.01 1 1318 170 170 GLN HB2 H 2.08 0.01 2 1319 170 170 GLN HG2 H 2.28 0.01 2 1320 170 170 GLN CA C 58.33 0.01 1 1321 170 170 GLN CB C 31.89 0.01 1 1322 171 171 TYR H H 7.55 0.01 1 1323 171 171 TYR HA H 4.11 0.01 1 1324 171 171 TYR HB2 H 2.82 0.01 2 1325 171 171 TYR HB3 H 3.31 0.01 2 1326 171 171 TYR HD1 H 6.55 0.01 3 1327 171 171 TYR HE1 H 6.31 0.01 3 1328 171 171 TYR CA C 61.72 0.01 1 1329 171 171 TYR CB C 38.35 0.01 1 1330 171 171 TYR N N 124.1 0.1 1 1331 172 172 VAL H H 8.43 0.01 1 1332 172 172 VAL HA H 3.32 0.01 1 1333 172 172 VAL HB H 2.13 0.01 1 1334 172 172 VAL HG1 H 0.98 0.01 2 1335 172 172 VAL HG2 H 1.10 0.01 2 1336 172 172 VAL CA C 66.81 0.01 1 1337 172 172 VAL CB C 31.80 0.01 1 1338 172 172 VAL CG1 C 21.23 0.01 2 1339 172 172 VAL CG2 C 22.04 0.01 2 1340 172 172 VAL N N 118.6 0.1 1 1341 173 173 LYS H H 7.56 0.01 1 1342 173 173 LYS HA H 3.92 0.01 1 1343 173 173 LYS HB2 H 1.72 0.01 2 1344 173 173 LYS HB3 H 1.75 0.01 2 1345 173 173 LYS HG2 H 1.25 0.01 2 1346 173 173 LYS HG3 H 1.46 0.01 2 1347 173 173 LYS HE2 H 2.83 0.01 2 1348 173 173 LYS CA C 59.59 0.01 1 1349 173 173 LYS CB C 32.60 0.01 1 1350 173 173 LYS N N 121.2 0.1 1 1351 174 174 PHE H H 7.66 0.01 1 1352 174 174 PHE HA H 4.04 0.01 1 1353 174 174 PHE HB2 H 2.92 0.01 2 1354 174 174 PHE HB3 H 3.15 0.01 2 1355 174 174 PHE HD1 H 6.72 0.01 3 1356 174 174 PHE HE1 H 7.00 0.01 3 1357 174 174 PHE CA C 60.33 0.01 1 1358 174 174 PHE CB C 37.37 0.01 1 1359 174 174 PHE N N 123.0 0.1 1 1360 175 175 LEU H H 7.81 0.01 1 1361 175 175 LEU HA H 3.36 0.01 1 1362 175 175 LEU HB2 H 1.07 0.01 2 1363 175 175 LEU HB3 H 1.69 0.01 2 1364 175 175 LEU HG H 1.00 0.01 1 1365 175 175 LEU HD1 H 0.68 0.01 2 1366 175 175 LEU HD2 H 0.73 0.01 2 1367 175 175 LEU CA C 56.59 0.01 1 1368 175 175 LEU CB C 42.20 0.01 1 1369 175 175 LEU CD1 C 26.15 0.01 2 1370 175 175 LEU N N 120.8 0.1 1 1371 176 176 ALA H H 7.33 0.01 1 1372 176 176 ALA HA H 4.02 0.01 1 1373 176 176 ALA HB H 1.35 0.01 1 1374 176 176 ALA CA C 53.23 0.01 1 1375 176 176 ALA CB C 18.34 0.01 1 1376 176 176 ALA N N 119.2 0.1 1 1377 177 177 GLN H H 7.40 0.01 1 1378 177 177 GLN HA H 4.06 0.01 1 1379 177 177 GLN HB2 H 1.89 0.01 2 1380 177 177 GLN HG2 H 2.25 0.01 2 1381 177 177 GLN CA C 56.11 0.01 1 1382 177 177 GLN CB C 28.91 0.01 1 1383 177 177 GLN N N 116.0 0.1 1 1384 178 178 THR H H 7.36 0.01 1 1385 178 178 THR HA H 4.09 0.01 1 1386 178 178 THR HB H 3.90 0.01 1 1387 178 178 THR HG2 H 0.82 0.01 1 1388 178 178 THR CA C 61.35 0.01 1 1389 178 178 THR CB C 70.16 0.01 1 1390 178 178 THR CG2 C 21.27 0.01 1 1391 178 178 THR N N 113.1 0.1 1 1392 179 179 ALA H H 7.66 0.01 1 1393 179 179 ALA HA H 3.87 0.01 1 1394 179 179 ALA HB H 1.16 0.01 1 1395 179 179 ALA CA C 52.77 0.01 1 1396 179 179 ALA CB C 19.60 0.01 1 1397 179 179 ALA N N 131.3 0.1 1 stop_ save_