data_25386 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments of Zinc finger Domain of Methionine amino peptidase 1 from Homo sapiens ; _BMRB_accession_number 25386 _BMRB_flat_file_name bmr25386.str _Entry_type original _Submission_date 2014-12-10 _Accession_date 2014-12-10 _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 Rachineni Kavitha . . 2 Arya Tarun . . 3 singarapu 'kiran kumar' . . 4 Bharatam Jagadeesh . . 5 Addlagatta Anthony . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 356 "13C chemical shifts" 267 "15N chemical shifts" 78 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-02-18 update BMRB 'update entry citation' 2015-02-25 original author 'original release' stop_ _Original_release_date 2016-02-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Chemical shift assignments of zinc finger domain of methionine aminopeptidase 1 (MetAP1) from Homo sapiens ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25921012 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rachineni Kavitha . . 2 Arya Tarun . . 3 Singarapu 'Kiran kumar' . . 4 Addlagatta Anthony . . 5 Bharatam Jagadeesh . . stop_ _Journal_abbreviation 'Biomol NMR Assign.' _Journal_volume 9 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 351 _Page_last 353 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'zinc finger domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'zinc finger domain of METap 1' $zinc_finger_domain_of_METAP1 'ZINC ION, 1' $entity_ZN 'ZINC ION, 2' $entity_ZN 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_zinc_finger_domain_of_METAP1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common zinc_finger_domain_of_METAP1 _Molecular_mass . _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MMAAVETRVCETDGCSSEAK LQCPTCIKLGIQGSYFCSQE CFKGSWATHKLLHKKAKDEK AKREVSSWTVEGDINTDPWA GYRY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLY 3 3 SER 4 4 SER 5 5 HIS 6 6 HIS 7 7 HIS 8 8 HIS 9 9 HIS 10 10 HIS 11 11 SER 12 12 SER 13 13 GLY 14 14 LEU 15 15 VAL 16 16 PRO 17 17 ARG 18 18 GLY 19 19 SER 20 20 HIS 21 21 MET 22 22 MET 23 23 ALA 24 24 ALA 25 25 VAL 26 26 GLU 27 27 THR 28 28 ARG 29 29 VAL 30 30 CYS 31 31 GLU 32 32 THR 33 33 ASP 34 34 GLY 35 35 CYS 36 36 SER 37 37 SER 38 38 GLU 39 39 ALA 40 40 LYS 41 41 LEU 42 42 GLN 43 43 CYS 44 44 PRO 45 45 THR 46 46 CYS 47 47 ILE 48 48 LYS 49 49 LEU 50 50 GLY 51 51 ILE 52 52 GLN 53 53 GLY 54 54 SER 55 55 TYR 56 56 PHE 57 57 CYS 58 58 SER 59 59 GLN 60 60 GLU 61 61 CYS 62 62 PHE 63 63 LYS 64 64 GLY 65 65 SER 66 66 TRP 67 67 ALA 68 68 THR 69 69 HIS 70 70 LYS 71 71 LEU 72 72 LEU 73 73 HIS 74 74 LYS 75 75 LYS 76 76 ALA 77 77 LYS 78 78 ASP 79 79 GLU 80 80 LYS 81 81 ALA 82 82 LYS 83 83 ARG 84 84 GLU 85 85 VAL 86 86 SER 87 87 SER 88 88 TRP 89 89 THR 90 90 VAL 91 91 GLU 92 92 GLY 93 93 ASP 94 94 ILE 95 95 ASN 96 96 THR 97 97 ASP 98 98 PRO 99 99 TRP 100 100 ALA 101 101 GLY 102 102 TYR 103 103 ARG 104 104 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _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 ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $zinc_finger_domain_of_METAP1 Human 9606 Eukaryota Metazoa Homo sapiens 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 $zinc_finger_domain_of_METAP1 'recombinant technology' . Escherichia coli . pET-28a(+) 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 $zinc_finger_domain_of_METAP1 300 uM '[U-98% 13C; U-98% 15N]' Tris 25 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % U-2H stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $zinc_finger_domain_of_METAP1 300 uM '[U-98% 15N]' Tris 25 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % U-2H stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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' 25 . mM pH 8.5 . 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 indirect . . . 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' '2D 1H-13C HSQC aliphatic' '3D HNCO' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 'zinc finger domain of METap 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 21 21 MET HB2 H 2.214 0.01 2 2 21 21 MET HB3 H 3.082 0.01 2 3 21 21 MET C C 175.288 0.1 1 4 21 21 MET CB C 31.12 0.1 1 5 22 22 MET H H 8.152 0.007 1 6 22 22 MET C C 175.788 0.1 1 7 22 22 MET N N 121.993 0.018 1 8 23 23 ALA H H 8.148 0.002 1 9 23 23 ALA HA H 4.242 0.01 1 10 23 23 ALA HB H 1.331 0.01 1 11 23 23 ALA C C 177.255 0.1 1 12 23 23 ALA CA C 53.586 0.1 1 13 23 23 ALA CB C 20.11 0.1 1 14 23 23 ALA N N 124.584 0.018 1 15 24 24 ALA H H 8.159 0.003 1 16 24 24 ALA HA H 4.255 0.01 1 17 24 24 ALA HB H 1.332 0.01 1 18 24 24 ALA C C 177.606 0.1 1 19 24 24 ALA CA C 53.279 0.1 1 20 24 24 ALA CB C 20.098 0.1 1 21 24 24 ALA N N 122.944 0.002 1 22 25 25 VAL H H 8.058 0.002 1 23 25 25 VAL HA H 4.015 0.01 1 24 25 25 VAL HB H 2.013 0.01 1 25 25 25 VAL HG1 H 0.866 0.01 2 26 25 25 VAL HG2 H 0.87 0.01 2 27 25 25 VAL C C 175.886 0.1 1 28 25 25 VAL CA C 63.304 0.1 1 29 25 25 VAL CB C 33.708 0.1 1 30 25 25 VAL CG1 C 21.614 0.1 1 31 25 25 VAL CG2 C 21.776 0.1 1 32 25 25 VAL N N 119.488 0.001 1 33 26 26 GLU H H 8.316 0.001 1 34 26 26 GLU HA H 4.274 0.01 1 35 26 26 GLU HB2 H 1.929 0.01 2 36 26 26 GLU HB3 H 1.829 0.01 2 37 26 26 GLU HG2 H 2.203 0.01 2 38 26 26 GLU HG3 H 2.301 0.01 2 39 26 26 GLU C C 175.984 0.1 1 40 26 26 GLU CA C 57.416 0.1 1 41 26 26 GLU CB C 31.401 0.1 1 42 26 26 GLU CG C 37.322 0.003 1 43 26 26 GLU N N 124.051 0.1 1 44 27 27 THR H H 8.136 0.01 1 45 27 27 THR HA H 4.17 0.01 1 46 27 27 THR HB H 3.968 0.01 1 47 27 27 THR HG2 H 1.083 0.01 1 48 27 27 THR C C 173.846 0.1 1 49 27 27 THR CA C 62.869 0.1 1 50 27 27 THR CB C 70.803 0.1 1 51 27 27 THR CG2 C 22.366 0.1 1 52 27 27 THR N N 117.255 0.007 1 53 28 28 ARG H H 8.55 0.001 1 54 28 28 ARG HA H 4.324 0.01 1 55 28 28 ARG HB2 H 1.331 0.01 2 56 28 28 ARG HB3 H 1.346 0.01 2 57 28 28 ARG HD2 H 2.353 0.01 2 58 28 28 ARG HD3 H 2.412 0.01 2 59 28 28 ARG HG3 H 2.328 0.01 1 60 28 28 ARG C C 174.979 0.1 1 61 28 28 ARG CA C 55.767 0.1 1 62 28 28 ARG CB C 32.347 0.1 1 63 28 28 ARG CD C 43.715 0.1 1 64 28 28 ARG N N 125.191 0.004 1 65 29 29 VAL H H 8.271 0.002 1 66 29 29 VAL HA H 4.052 0.01 1 67 29 29 VAL HB H 1.773 0.01 1 68 29 29 VAL HG1 H 0.82 0.01 2 69 29 29 VAL HG2 H 0.878 0.01 2 70 29 29 VAL C C 174.039 0.1 1 71 29 29 VAL CA C 62.437 0.1 1 72 29 29 VAL CB C 34.398 0.1 1 73 29 29 VAL CG1 C 22.162 0.1 1 74 29 29 VAL N N 123.246 0.003 1 75 30 30 CYS H H 8.159 0.003 1 76 30 30 CYS HA H 3.553 0.01 1 77 30 30 CYS HB2 H 2.708 0.01 2 78 30 30 CYS HB3 H 2.914 0.01 2 79 30 30 CYS C C 173.493 0.1 1 80 30 30 CYS CA C 62.156 0.1 1 81 30 30 CYS CB C 32.569 0.007 1 82 30 30 CYS N N 127.536 0.003 1 83 31 31 GLU H H 8.038 0.003 1 84 31 31 GLU HA H 4.031 0.01 1 85 31 31 GLU HB2 H 1.783 0.01 2 86 31 31 GLU HB3 H 1.829 0.01 2 87 31 31 GLU HG2 H 2.238 0.01 2 88 31 31 GLU HG3 H 2.414 0.01 2 89 31 31 GLU C C 177.938 0.1 1 90 31 31 GLU CA C 58.297 0.1 1 91 31 31 GLU CB C 31.157 0.1 1 92 31 31 GLU CG C 38.932 0.1 1 93 31 31 GLU N N 125.236 0.134 1 94 32 32 THR H H 9.155 0.002 1 95 32 32 THR HA H 4.158 0.01 1 96 32 32 THR HB H 4.532 0.01 1 97 32 32 THR HG2 H 1.227 0.01 1 98 32 32 THR C C 175.374 0.1 1 99 32 32 THR CA C 65.148 0.1 1 100 32 32 THR CB C 69.153 0.1 1 101 32 32 THR CG2 C 23.256 0.1 1 102 32 32 THR N N 124.626 0.1 1 103 33 33 ASP H H 8.945 0.003 1 104 33 33 ASP HA H 4.405 0.01 1 105 33 33 ASP HB2 H 2.661 0.01 1 106 33 33 ASP HB3 H 2.66 0.01 1 107 33 33 ASP C C 176.668 0.1 1 108 33 33 ASP CA C 57.199 0.1 1 109 33 33 ASP CB C 41.55 0.004 1 110 33 33 ASP N N 130.584 0.001 1 111 34 34 GLY H H 8.974 0.001 1 112 34 34 GLY HA2 H 4.199 0.01 2 113 34 34 GLY HA3 H 3.597 0.01 2 114 34 34 GLY C C 172.987 0.1 1 115 34 34 GLY CA C 46.288 0.008 1 116 34 34 GLY N N 115.186 0.017 1 117 35 35 CYS H H 7.792 0.002 1 118 35 35 CYS HA H 4.477 0.01 1 119 35 35 CYS HB2 H 2.901 0.01 2 120 35 35 CYS HB3 H 2.441 0.01 2 121 35 35 CYS C C 175.307 0.1 1 122 35 35 CYS CA C 60.409 0.1 1 123 35 35 CYS CB C 32.287 0.005 1 124 35 35 CYS N N 124.684 0.004 1 125 36 36 SER H H 8.687 0.01 1 126 36 36 SER HA H 4.725 0.01 1 127 36 36 SER HB2 H 3.847 0.01 2 128 36 36 SER HB3 H 3.919 0.01 2 129 36 36 SER C C 174.475 0.1 1 130 36 36 SER CA C 58.067 0.1 1 131 36 36 SER CB C 64.793 0.1 1 132 36 36 SER N N 121.629 0.04 1 133 37 37 SER H H 8.78 0.001 1 134 37 37 SER HA H 4.472 0.01 1 135 37 37 SER HB2 H 3.88 0.01 2 136 37 37 SER HB3 H 3.928 0.01 2 137 37 37 SER C C 172.495 0.1 1 138 37 37 SER CA C 60.763 0.1 1 139 37 37 SER CB C 65.221 0.004 1 140 37 37 SER N N 121.898 0.1 1 141 38 38 GLU H H 8.534 0.003 1 142 38 38 GLU HA H 4.161 0.01 1 143 38 38 GLU HB2 H 1.817 0.01 2 144 38 38 GLU HB3 H 1.925 0.01 2 145 38 38 GLU HG2 H 2.307 0.01 2 146 38 38 GLU HG3 H 2.199 0.01 2 147 38 38 GLU C C 176.283 0.1 1 148 38 38 GLU CA C 58.089 0.1 1 149 38 38 GLU CB C 30.84 0.006 1 150 38 38 GLU CG C 37.282 0.004 1 151 38 38 GLU N N 123.036 0.1 1 152 39 39 ALA H H 8.393 0.003 1 153 39 39 ALA HA H 3.849 0.01 1 154 39 39 ALA HB H 0.883 0.01 1 155 39 39 ALA C C 176.248 0.1 1 156 39 39 ALA CA C 53.216 0.1 1 157 39 39 ALA CB C 21.256 0.1 1 158 39 39 ALA N N 125.743 0.001 1 159 40 40 LYS H H 8.326 0.002 1 160 40 40 LYS HA H 4.538 0.01 1 161 40 40 LYS HB2 H 1.63 0.01 2 162 40 40 LYS HB3 H 1.96 0.01 2 163 40 40 LYS HG2 H 1.374 0.01 2 164 40 40 LYS HG3 H 1.44 0.01 2 165 40 40 LYS C C 175.246 0.1 1 166 40 40 LYS CA C 56.79 0.1 1 167 40 40 LYS CB C 36.901 0.1 1 168 40 40 LYS CG C 25.798 0.1 1 169 40 40 LYS N N 118.815 0.02 1 170 41 41 LEU H H 8.534 0.003 1 171 41 41 LEU HA H 4.23 0.01 1 172 41 41 LEU HB2 H 1.45 0.01 2 173 41 41 LEU HB3 H 1.518 0.01 2 174 41 41 LEU HD1 H 0.813 0.01 2 175 41 41 LEU HD2 H 0.763 0.01 2 176 41 41 LEU HG H 1.631 0.01 1 177 41 41 LEU C C 177.133 0.1 1 178 41 41 LEU CA C 55.966 0.1 1 179 41 41 LEU CB C 43.659 0.1 1 180 41 41 LEU CD1 C 25.868 0.1 1 181 41 41 LEU CD2 C 24.52 0.1 1 182 41 41 LEU CG C 27.825 0.1 1 183 41 41 LEU N N 120.495 0.1 1 184 42 42 GLN H H 8.097 0.01 1 185 42 42 GLN HA H 3.964 0.01 1 186 42 42 GLN HB2 H 2 0.01 2 187 42 42 GLN HB3 H 2.085 0.01 2 188 42 42 GLN CB C 28.319 0.1 1 189 42 42 GLN N N 122.887 0.1 1 190 45 45 THR H H 8.297 0.01 1 191 45 45 THR HA H 3.91 0.01 1 192 45 45 THR HB H 3.683 0.01 1 193 45 45 THR HG2 H 0.603 0.01 1 194 45 45 THR C C 175.721 0.1 1 195 45 45 THR CA C 67.812 0.1 1 196 45 45 THR CB C 69.912 0.1 1 197 45 45 THR CG2 C 22.006 0.1 1 198 45 45 THR N N 120.904 0.1 1 199 46 46 CYS H H 8.878 0.004 1 200 46 46 CYS HA H 3.886 0.01 1 201 46 46 CYS HB2 H 3.08 0.01 2 202 46 46 CYS HB3 H 3.087 0.01 2 203 46 46 CYS C C 177.855 0.1 1 204 46 46 CYS CA C 68.074 0.1 1 205 46 46 CYS CB C 28.907 0.008 1 206 46 46 CYS N N 127.276 0.1 1 207 47 47 ILE H H 7.452 0.004 1 208 47 47 ILE HA H 3.671 0.01 1 209 47 47 ILE HB H 1.767 0.01 1 210 47 47 ILE HD1 H 0.707 0.01 1 211 47 47 ILE HG12 H 1.354 0.01 2 212 47 47 ILE HG13 H 1.107 0.01 2 213 47 47 ILE HG2 H 0.817 0.01 1 214 47 47 ILE C C 180.038 0.1 1 215 47 47 ILE CA C 66.242 0.1 1 216 47 47 ILE CB C 38.956 0.1 1 217 47 47 ILE CD1 C 14.615 0.1 1 218 47 47 ILE CG1 C 28.143 0.1 1 219 47 47 ILE CG2 C 17.866 0.1 1 220 47 47 ILE N N 117.289 0.001 1 221 48 48 LYS H H 7.353 0.003 1 222 48 48 LYS HA H 3.984 0.01 1 223 48 48 LYS HB2 H 1.926 0.01 2 224 48 48 LYS HB3 H 1.942 0.01 2 225 48 48 LYS HD2 H 1.634 0.01 2 226 48 48 LYS HD3 H 1.587 0.01 2 227 48 48 LYS HG2 H 1.417 0.01 2 228 48 48 LYS HG3 H 1.527 0.01 2 229 48 48 LYS C C 178.352 0.1 1 230 48 48 LYS CA C 60.157 0.1 1 231 48 48 LYS CB C 33.144 0.1 1 232 48 48 LYS CD C 30.204 0.1 1 233 48 48 LYS CG C 26.469 0.007 1 234 48 48 LYS N N 120.733 0.004 1 235 49 49 LEU H H 7.877 0.003 1 236 49 49 LEU HA H 4.25 0.01 1 237 49 49 LEU HB2 H 1.729 0.01 2 238 49 49 LEU HB3 H 1.55 0.01 2 239 49 49 LEU HD1 H 0.723 0.01 2 240 49 49 LEU HD2 H 0.76 0.01 2 241 49 49 LEU HG H 1.732 0.01 1 242 49 49 LEU C C 177.012 0.1 1 243 49 49 LEU CA C 55.932 0.1 1 244 49 49 LEU CB C 44.19 0.1 1 245 49 49 LEU CD1 C 27.117 0.1 1 246 49 49 LEU CD2 C 23.055 0.1 1 247 49 49 LEU CG C 27.877 0.1 1 248 49 49 LEU N N 116.788 0.008 1 249 50 50 GLY H H 7.86 0.002 1 250 50 50 GLY HA2 H 4.018 0.01 2 251 50 50 GLY HA3 H 3.769 0.01 2 252 50 50 GLY C C 174.538 0.1 1 253 50 50 GLY CA C 47.102 0.1 1 254 50 50 GLY N N 109.206 0.013 1 255 51 51 ILE H H 8.162 0.002 1 256 51 51 ILE HA H 4.001 0.01 1 257 51 51 ILE HB H 1.772 0.01 1 258 51 51 ILE HD1 H 1.021 0.01 1 259 51 51 ILE HG12 H 1.497 0.01 2 260 51 51 ILE HG13 H 1.02 0.01 2 261 51 51 ILE HG2 H 0.946 0.01 1 262 51 51 ILE C C 176.083 0.1 1 263 51 51 ILE CA C 62.415 0.1 1 264 51 51 ILE CB C 39.682 0.1 1 265 51 51 ILE CD1 C 16.009 0.1 1 266 51 51 ILE CG1 C 28.72 0.005 1 267 51 51 ILE CG2 C 18.514 0.1 1 268 51 51 ILE N N 122.564 0.017 1 269 52 52 GLN H H 8.659 0.003 1 270 52 52 GLN HA H 4.33 0.01 1 271 52 52 GLN HB2 H 2.1 0.01 2 272 52 52 GLN HB3 H 1.929 0.01 2 273 52 52 GLN HG2 H 2.326 0.01 2 274 52 52 GLN HG3 H 2.383 0.01 2 275 52 52 GLN C C 176.614 0.1 1 276 52 52 GLN CA C 56.556 0.1 1 277 52 52 GLN CB C 30.308 0.1 1 278 52 52 GLN CG C 35.02 0.1 1 279 52 52 GLN N N 127.025 0.017 1 280 53 53 GLY H H 8.255 0.005 1 281 53 53 GLY HA2 H 4.152 0.01 2 282 53 53 GLY HA3 H 3.77 0.01 2 283 53 53 GLY C C 173.448 0.1 1 284 53 53 GLY CA C 46.684 0.009 1 285 53 53 GLY N N 109.016 0.1 1 286 54 54 SER H H 8.671 0.001 1 287 54 54 SER HA H 4.188 0.01 1 288 54 54 SER HB2 H 3.994 0.01 2 289 54 54 SER HB3 H 3.999 0.01 2 290 54 54 SER C C 172.249 0.1 1 291 54 54 SER CA C 57.786 0.1 1 292 54 54 SER N N 118.192 0.1 1 293 55 55 TYR H H 7.351 0.002 1 294 55 55 TYR HA H 5.147 0.01 1 295 55 55 TYR HB2 H 2.437 0.01 2 296 55 55 TYR HB3 H 2.516 0.01 2 297 55 55 TYR C C 174.028 0.1 1 298 55 55 TYR CA C 56.798 0.1 1 299 55 55 TYR CB C 41.511 0.009 1 300 55 55 TYR N N 122.107 0.1 1 301 56 56 PHE H H 9.004 0.01 1 302 56 56 PHE HA H 6.039 0.01 1 303 56 56 PHE HB2 H 2.786 0.01 2 304 56 56 PHE HB3 H 2.694 0.01 2 305 56 56 PHE C C 177.159 0.1 1 306 56 56 PHE CA C 57.145 0.1 1 307 56 56 PHE CB C 40.013 0.007 1 308 56 56 PHE N N 115.805 0.05 1 309 57 57 CYS H H 10.619 0.005 1 310 57 57 CYS HA H 4.819 0.01 1 311 57 57 CYS HB2 H 3.067 0.01 2 312 57 57 CYS HB3 H 2.592 0.01 2 313 57 57 CYS C C 175.142 0.1 1 314 57 57 CYS CA C 61.587 0.1 1 315 57 57 CYS CB C 32.561 0.002 1 316 57 57 CYS N N 123.981 0.028 1 317 58 58 SER H H 7.364 0.001 1 318 58 58 SER HA H 4.712 0.01 1 319 58 58 SER HB2 H 4.254 0.01 2 320 58 58 SER HB3 H 4.042 0.01 2 321 58 58 SER C C 173.822 0.1 1 322 58 58 SER CA C 58.161 0.1 1 323 58 58 SER CB C 66.169 0.013 1 324 58 58 SER N N 112.807 0.1 1 325 59 59 GLN H H 9.373 0.005 1 326 59 59 GLN HA H 3.972 0.01 1 327 59 59 GLN HB2 H 2.092 0.01 2 328 59 59 GLN HB3 H 1.99 0.01 2 329 59 59 GLN HG2 H 2.371 0.01 2 330 59 59 GLN HG3 H 2.41 0.01 2 331 59 59 GLN C C 177.895 0.1 1 332 59 59 GLN CA C 60.026 0.1 1 333 59 59 GLN CB C 28.591 0.003 1 334 59 59 GLN CG C 34.407 0.1 1 335 59 59 GLN N N 122.898 0.1 1 336 60 60 GLU H H 9.082 0.009 1 337 60 60 GLU HA H 3.909 0.01 1 338 60 60 GLU HB2 H 2.056 0.01 2 339 60 60 GLU HB3 H 1.925 0.01 2 340 60 60 GLU HG2 H 2.229 0.01 2 341 60 60 GLU HG3 H 2.429 0.01 2 342 60 60 GLU C C 178.62 0.1 1 343 60 60 GLU CA C 61.301 0.1 1 344 60 60 GLU CB C 29.799 0.002 1 345 60 60 GLU CG C 37.711 0.003 1 346 60 60 GLU N N 118.749 0.041 1 347 61 61 CYS H H 7.684 0.003 1 348 61 61 CYS HA H 4.086 0.01 1 349 61 61 CYS HB2 H 2.834 0.01 2 350 61 61 CYS HB3 H 3.246 0.01 2 351 61 61 CYS C C 178.211 0.1 1 352 61 61 CYS CA C 64.542 0.1 1 353 61 61 CYS CB C 32.476 0.017 1 354 61 61 CYS N N 123.947 0.007 1 355 62 62 PHE H H 7.812 0.001 1 356 62 62 PHE HA H 3.64 0.01 1 357 62 62 PHE HB2 H 2.698 0.01 2 358 62 62 PHE HB3 H 3.054 0.01 2 359 62 62 PHE C C 177.177 0.1 1 360 62 62 PHE CB C 40.138 0.002 1 361 62 62 PHE N N 118.27 0.014 1 362 63 63 LYS H H 8.558 0.01 1 363 63 63 LYS HA H 4.352 0.01 1 364 63 63 LYS HB2 H 1.646 0.01 1 365 63 63 LYS HD2 H 1.629 0.01 1 366 63 63 LYS HG2 H 0.87 0.01 1 367 63 63 LYS C C 179.998 0.1 1 368 63 63 LYS CA C 60.48 0.1 1 369 63 63 LYS CD C 29.021 0.1 1 370 63 63 LYS N N 118.205 0.1 1 371 64 64 GLY H H 7.894 0.006 1 372 64 64 GLY HA2 H 3.932 0.01 2 373 64 64 GLY HA3 H 4.158 0.01 2 374 64 64 GLY C C 176.075 0.1 1 375 64 64 GLY CA C 47.802 0.1 1 376 64 64 GLY N N 106.203 0.002 1 377 65 65 SER H H 7.639 0.002 1 378 65 65 SER HA H 4.786 0.01 1 379 65 65 SER HB2 H 4.065 0.01 2 380 65 65 SER HB3 H 4.26 0.01 2 381 65 65 SER C C 174.515 0.1 1 382 65 65 SER CA C 60.089 0.1 1 383 65 65 SER CB C 65.514 0.014 1 384 65 65 SER N N 116.306 0.009 1 385 66 66 TRP H H 7.631 0.007 1 386 66 66 TRP HA H 4.2 0.01 1 387 66 66 TRP HB2 H 2.945 0.01 2 388 66 66 TRP HB3 H 3.095 0.01 2 389 66 66 TRP HE1 H 10.164 0.01 1 390 66 66 TRP C C 175.365 0.1 1 391 66 66 TRP CA C 61.569 0.1 1 392 66 66 TRP CB C 31.355 0.006 1 393 66 66 TRP N N 124.727 0.018 1 394 67 67 ALA H H 8.633 0.002 1 395 67 67 ALA HA H 3.679 0.01 1 396 67 67 ALA HB H 1.426 0.01 1 397 67 67 ALA C C 179.336 0.1 1 398 67 67 ALA CA C 56.591 0.1 1 399 67 67 ALA CB C 19.072 0.1 1 400 67 67 ALA N N 116.531 0.011 1 401 68 68 THR H H 7.421 0.004 1 402 68 68 THR HA H 4.196 0.01 1 403 68 68 THR HB H 4.185 0.01 1 404 68 68 THR HG2 H 1.224 0.01 1 405 68 68 THR C C 176.713 0.1 1 406 68 68 THR CA C 64.518 0.1 1 407 68 68 THR CB C 70.004 0.1 1 408 68 68 THR CG2 C 23.223 0.1 1 409 68 68 THR N N 107.148 0.006 1 410 69 69 HIS H H 9.005 0.001 1 411 69 69 HIS HA H 3.978 0.01 1 412 69 69 HIS HB2 H 3.216 0.01 2 413 69 69 HIS HB3 H 2.903 0.01 2 414 69 69 HIS C C 176.307 0.1 1 415 69 69 HIS CA C 61.157 0.1 1 416 69 69 HIS CB C 30.088 0.013 1 417 69 69 HIS N N 124.763 0.1 1 418 70 70 LYS H H 8.271 0.005 1 419 70 70 LYS HA H 2.261 0.01 1 420 70 70 LYS HB2 H 1.224 0.01 2 421 70 70 LYS HB3 H 1.19 0.01 2 422 70 70 LYS C C 177.612 0.1 1 423 70 70 LYS CA C 58.813 0.1 1 424 70 70 LYS CB C 30.156 0.001 1 425 70 70 LYS N N 112.37 0.004 1 426 71 71 LEU H H 6.839 0.01 1 427 71 71 LEU HA H 3.813 0.01 1 428 71 71 LEU HB2 H 1.422 0.01 2 429 71 71 LEU HB3 H 1.636 0.01 2 430 71 71 LEU HD1 H 0.912 0.01 2 431 71 71 LEU HD2 H 0.755 0.01 2 432 71 71 LEU HG H 1.629 0.01 1 433 71 71 LEU C C 179.342 0.1 1 434 71 71 LEU CA C 57.885 0.1 1 435 71 71 LEU CB C 41.516 0.001 1 436 71 71 LEU CD1 C 25.817 0.1 1 437 71 71 LEU CD2 C 23.277 0.1 1 438 71 71 LEU CG C 28.094 0.1 1 439 71 71 LEU N N 122.163 0.01 1 440 72 72 LEU H H 7.647 0.001 1 441 72 72 LEU HA H 3.908 0.01 1 442 72 72 LEU HB2 H 1.267 0.01 2 443 72 72 LEU HB3 H 1.307 0.01 2 444 72 72 LEU HD1 H 0.806 0.01 1 445 72 72 LEU HD2 H 0.807 0.01 1 446 72 72 LEU HG H 1.592 0.01 1 447 72 72 LEU C C 178.648 0.1 1 448 72 72 LEU CA C 57.792 0.1 1 449 72 72 LEU CB C 42.49 0.017 1 450 72 72 LEU CD1 C 25.513 0.1 1 451 72 72 LEU CG C 28.058 0.1 1 452 72 72 LEU N N 118.607 0.008 1 453 73 73 HIS H H 6.902 0.003 1 454 73 73 HIS HA H 4.25 0.01 1 455 73 73 HIS HB2 H 3.032 0.01 2 456 73 73 HIS HB3 H 3.179 0.01 2 457 73 73 HIS C C 175.375 0.1 1 458 73 73 HIS CA C 55.922 0.1 1 459 73 73 HIS CB C 29.123 0.009 1 460 73 73 HIS N N 115.141 0.011 1 461 74 74 LYS H H 7.196 0.006 1 462 74 74 LYS HA H 4.113 0.01 1 463 74 74 LYS HB2 H 1.818 0.01 2 464 74 74 LYS HB3 H 1.774 0.01 2 465 74 74 LYS HD2 H 1.632 0.01 1 466 74 74 LYS HE2 H 2.926 0.01 1 467 74 74 LYS HG2 H 1.391 0.01 1 468 74 74 LYS C C 176.542 0.1 1 469 74 74 LYS CA C 58.621 0.1 1 470 74 74 LYS CB C 33.755 0.1 1 471 74 74 LYS CD C 30.017 0.1 1 472 74 74 LYS N N 118.852 0.002 1 473 75 75 LYS H H 7.853 0.003 1 474 75 75 LYS HA H 4.154 0.01 1 475 75 75 LYS HB2 H 1.807 0.01 2 476 75 75 LYS HB3 H 1.779 0.01 2 477 75 75 LYS HD2 H 1.659 0.01 1 478 75 75 LYS HG2 H 1.409 0.01 1 479 75 75 LYS C C 177.147 0.1 1 480 75 75 LYS CA C 58.61 0.1 1 481 75 75 LYS CB C 33.878 0.014 1 482 75 75 LYS N N 119.983 0.003 1 483 76 76 ALA H H 7.916 0.003 1 484 76 76 ALA HA H 4.23 0.01 1 485 76 76 ALA HB H 1.436 0.01 1 486 76 76 ALA C C 178.767 0.1 1 487 76 76 ALA CA C 54.286 0.1 1 488 76 76 ALA CB C 20.274 0.1 1 489 76 76 ALA N N 122.752 0.01 1 490 77 77 LYS H H 8.168 0.007 1 491 77 77 LYS HA H 4.098 0.01 1 492 77 77 LYS HB2 H 1.995 0.01 2 493 77 77 LYS HB3 H 1.819 0.01 2 494 77 77 LYS HD2 H 1.632 0.01 1 495 77 77 LYS HG3 H 1.526 0.01 1 496 77 77 LYS C C 177.28 0.1 1 497 77 77 LYS CA C 58.986 0.1 1 498 77 77 LYS CB C 33.768 0.1 1 499 77 77 LYS CG C 26.461 0.1 1 500 77 77 LYS N N 119.918 0.014 1 501 78 78 ASP H H 8.329 0.003 1 502 78 78 ASP HA H 4.51 0.01 1 503 78 78 ASP HB2 H 2.67 0.01 1 504 78 78 ASP HB3 H 2.669 0.01 1 505 78 78 ASP C C 177.257 0.1 1 506 78 78 ASP CA C 56.105 0.1 1 507 78 78 ASP CB C 41.811 0.002 1 508 78 78 ASP N N 121.114 0.009 1 509 79 79 GLU H H 8.269 0.003 1 510 79 79 GLU HA H 4.126 0.01 1 511 79 79 GLU HB2 H 2.014 0.01 2 512 79 79 GLU HB3 H 2.053 0.01 2 513 79 79 GLU HG2 H 2.248 0.01 1 514 79 79 GLU HG3 H 2.249 0.01 1 515 79 79 GLU C C 177.6 0.1 1 516 79 79 GLU CA C 58.839 0.1 1 517 79 79 GLU CB C 30.848 0.008 1 518 79 79 GLU CG C 37.67 0.035 1 519 79 79 GLU N N 121.269 0.012 1 520 80 80 LYS H H 8.102 0.002 1 521 80 80 LYS HA H 4.12 0.01 1 522 80 80 LYS HB2 H 1.821 0.01 2 523 80 80 LYS HB3 H 1.819 0.01 2 524 80 80 LYS HG2 H 1.374 0.01 2 525 80 80 LYS HG3 H 1.442 0.01 2 526 80 80 LYS C C 177.22 0.1 1 527 80 80 LYS CA C 58.542 0.1 1 528 80 80 LYS CB C 33.4 0.1 1 529 80 80 LYS CG C 25.886 0.1 1 530 80 80 LYS N N 120.639 0.014 1 531 81 81 ALA H H 7.982 0.003 1 532 81 81 ALA HA H 4.209 0.01 1 533 81 81 ALA HB H 1.39 0.01 1 534 81 81 ALA C C 178.302 0.1 1 535 81 81 ALA CA C 54.117 0.1 1 536 81 81 ALA CB C 19.767 0.1 1 537 81 81 ALA N N 122.698 0.002 1 538 82 82 LYS H H 7.97 0.004 1 539 82 82 LYS HA H 4.168 0.01 1 540 82 82 LYS HB2 H 1.807 0.01 2 541 82 82 LYS HB3 H 1.737 0.01 2 542 82 82 LYS HG2 H 1.384 0.01 2 543 82 82 LYS HG3 H 1.452 0.01 2 544 82 82 LYS C C 177.005 0.1 1 545 82 82 LYS CA C 57.88 0.1 1 546 82 82 LYS CB C 33.834 0.003 1 547 82 82 LYS CG C 25.973 0.014 1 548 82 82 LYS N N 119.067 0.003 1 549 83 83 ARG H H 8.061 0.008 1 550 83 83 ARG HA H 4.268 0.01 1 551 83 83 ARG C C 174.605 0.1 1 552 83 83 ARG CA C 57.388 0.1 1 553 83 83 ARG N N 120.662 0.038 1 554 84 84 GLU H H 8.046 0.01 1 555 84 84 GLU HA H 4.286 0.01 1 556 84 84 GLU HB2 H 1.924 0.01 2 557 84 84 GLU HB3 H 2.03 0.01 2 558 84 84 GLU C C 176.339 0.1 1 559 84 84 GLU CB C 30.95 0.005 1 560 84 84 GLU N N 125.71 0.006 1 561 85 85 VAL H H 8.074 0.001 1 562 85 85 VAL HA H 4.011 0.01 1 563 85 85 VAL HB H 2.021 0.01 1 564 85 85 VAL HG1 H 0.871 0.01 2 565 85 85 VAL HG2 H 0.855 0.01 2 566 85 85 VAL C C 176.379 0.1 1 567 85 85 VAL CA C 63.454 0.1 1 568 85 85 VAL CB C 33.721 0.1 1 569 85 85 VAL CG1 C 21.675 0.1 1 570 85 85 VAL CG2 C 21.996 0.1 1 571 85 85 VAL N N 120.454 0.06 1 572 86 86 SER H H 8.332 0.01 1 573 86 86 SER HA H 4.378 0.01 1 574 86 86 SER HB2 H 3.763 0.01 2 575 86 86 SER HB3 H 4.383 0.01 2 576 86 86 SER C C 174.539 0.1 1 577 86 86 SER CA C 59.446 0.1 1 578 86 86 SER CB C 64.665 0.1 1 579 86 86 SER N N 118.905 0.092 1 580 87 87 SER H H 8.178 0.003 1 581 87 87 SER HA H 4.369 0.01 1 582 87 87 SER HB2 H 3.74 0.01 2 583 87 87 SER HB3 H 4.394 0.01 2 584 87 87 SER C C 174.008 0.1 1 585 87 87 SER CA C 59.416 0.1 1 586 87 87 SER CB C 64.626 0.1 1 587 87 87 SER N N 117.332 0.011 1 588 88 88 TRP H H 8.031 0.004 1 589 88 88 TRP HA H 4.622 0.01 1 590 88 88 TRP HB2 H 3.256 0.01 2 591 88 88 TRP HB3 H 3.212 0.01 2 592 88 88 TRP C C 176.076 0.1 1 593 88 88 TRP CA C 58.219 0.1 1 594 88 88 TRP CB C 30.608 0.1 1 595 88 88 TRP N N 122.619 0.001 1 596 89 89 THR H H 7.871 0.003 1 597 89 89 THR HA H 4.248 0.01 1 598 89 89 THR HB H 4.075 0.01 1 599 89 89 THR HG2 H 1.036 0.01 1 600 89 89 THR C C 174.005 0.1 1 601 89 89 THR CA C 62.589 0.1 1 602 89 89 THR CB C 71.151 0.1 1 603 89 89 THR CG2 C 22.377 0.1 1 604 89 89 THR N N 116.052 0.006 1 605 90 90 VAL H H 8.038 0.003 1 606 90 90 VAL HA H 3.991 0.01 1 607 90 90 VAL HB H 2.002 0.01 1 608 90 90 VAL HG1 H 0.868 0.01 2 609 90 90 VAL HG2 H 0.889 0.01 2 610 90 90 VAL C C 176.086 0.1 1 611 90 90 VAL CA C 63.359 0.1 1 612 90 90 VAL CB C 33.717 0.1 1 613 90 90 VAL CG1 C 21.649 0.1 1 614 90 90 VAL CG2 C 21.563 0.1 1 615 90 90 VAL N N 121.993 0.012 1 616 91 91 GLU H H 8.425 0.003 1 617 91 91 GLU HA H 4.187 0.01 1 618 91 91 GLU HB2 H 1.881 0.01 2 619 91 91 GLU HB3 H 1.988 0.01 2 620 91 91 GLU HG2 H 2.192 0.01 1 621 91 91 GLU C C 176.796 0.1 1 622 91 91 GLU CA C 58.027 0.1 1 623 91 91 GLU CB C 31.232 0.1 1 624 91 91 GLU N N 124.084 0.019 1 625 92 92 GLY H H 8.273 0.001 1 626 92 92 GLY HA2 H 3.867 0.01 2 627 92 92 GLY HA3 H 3.917 0.01 2 628 92 92 GLY C C 173.6 0.1 1 629 92 92 GLY CA C 46.152 0.1 1 630 92 92 GLY N N 109.799 0.017 1 631 93 93 ASP H H 8.159 0.003 1 632 93 93 ASP HA H 4.595 0.01 1 633 93 93 ASP HB2 H 2.551 0.01 2 634 93 93 ASP HB3 H 2.671 0.01 2 635 93 93 ASP C C 176.581 0.1 1 636 93 93 ASP CA C 55.146 0.1 1 637 93 93 ASP CB C 42.224 0.003 1 638 93 93 ASP N N 120.596 0.008 1 639 94 94 ILE H H 8.072 0.001 1 640 94 94 ILE HA H 4.1 0.01 1 641 94 94 ILE HB H 1.815 0.01 1 642 94 94 ILE HD1 H 0.766 0.01 1 643 94 94 ILE HG12 H 1.093 0.01 1 644 94 94 ILE HG2 H 0.821 0.01 1 645 94 94 ILE C C 176.879 0.1 1 646 94 94 ILE CA C 62.276 0.1 1 647 94 94 ILE CB C 40.133 0.1 1 648 94 94 ILE CD1 C 14.324 0.1 1 649 94 94 ILE CG2 C 18.389 0.1 1 650 94 94 ILE N N 120.501 0.012 1 651 95 95 ASN H H 8.474 0.003 1 652 95 95 ASN HA H 4.724 0.01 1 653 95 95 ASN HB2 H 2.696 0.01 2 654 95 95 ASN HB3 H 2.783 0.01 2 655 95 95 ASN C C 175.29 0.1 1 656 95 95 ASN CA C 54.365 0.1 1 657 95 95 ASN CB C 39.974 0.004 1 658 95 95 ASN N N 122.031 0.011 1 659 96 96 THR H H 8.004 0.003 1 660 96 96 THR HA H 4.205 0.01 1 661 96 96 THR HB H 4.185 0.01 1 662 96 96 THR HG2 H 1.1 0.01 1 663 96 96 THR C C 173.935 0.1 1 664 96 96 THR CA C 62.735 0.1 1 665 96 96 THR CB C 70.685 0.1 1 666 96 96 THR CG2 C 22.461 0.1 1 667 96 96 THR N N 114.496 0.009 1 668 97 97 ASP H H 8.293 0.009 1 669 97 97 ASP HA H 4.727 0.01 1 670 97 97 ASP HB2 H 2.461 0.01 2 671 97 97 ASP HB3 H 2.549 0.01 2 672 97 97 ASP CA C 53.265 0.1 1 673 97 97 ASP CB C 41.898 0.001 1 674 97 97 ASP N N 124.09 0.01 1 675 98 98 PRO HA H 4.178 0.01 1 676 98 98 PRO C C 176.531 0.1 1 677 98 98 PRO CA C 64.49 0.1 1 678 99 99 TRP H H 7.881 0.001 1 679 99 99 TRP HA H 4.678 0.01 1 680 99 99 TRP HB2 H 3.26 0.01 2 681 99 99 TRP HB3 H 3.225 0.01 2 682 99 99 TRP C C 175.828 0.1 1 683 99 99 TRP CA C 58.238 0.1 1 684 99 99 TRP CB C 29.77 0.1 1 685 99 99 TRP N N 119.073 0.013 1 686 100 100 ALA H H 7.649 0.002 1 687 100 100 ALA HA H 4.216 0.01 1 688 100 100 ALA HB H 1.249 0.01 1 689 100 100 ALA C C 176.66 0.1 1 690 100 100 ALA CA C 53.35 0.1 1 691 100 100 ALA CB C 20.456 0.1 1 692 100 100 ALA N N 125.866 0.028 1 693 101 101 GLY H H 7.257 0.001 1 694 101 101 GLY HA2 H 3.524 0.01 2 695 101 101 GLY HA3 H 3.579 0.01 2 696 101 101 GLY C C 173.724 0.1 1 697 101 101 GLY CA C 47.088 0.008 1 698 101 101 GLY N N 113.663 0.021 1 699 102 102 TYR H H 8.024 0.007 1 700 102 102 TYR HA H 4.176 0.01 1 701 102 102 TYR N N 121.489 0.024 1 stop_ save_