data_26571 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N NMR assignments of a calcium-binding protein(EhCaBP6) from Entamoeba histolytica ; _BMRB_accession_number 26571 _BMRB_flat_file_name bmr26571.str _Entry_type original _Submission_date 2015-05-06 _Accession_date 2015-05-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'resonance assignments for futher structural characterisation' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Verma Deepshikha . . 2 Chary Kandala V.R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 545 "13C chemical shifts" 306 "15N chemical shifts" 144 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-12 update BMRB 'update entry citation' 2015-09-28 original author 'original release' stop_ _Original_release_date 2015-09-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C and 15N NMR assignments of a calcium-binding protein from Entamoeba histolytica ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26377206 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Verma Deepshikha . . 2 Bhattacharya Alok . . 3 Chary Kandala V.R. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 10 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 67 _Page_last 70 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name EhCaBP6 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label EhCaBP6 $EhCaBP6 'CALCIUM ION' $entity_CA stop_ _System_molecular_weight 18005 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_EhCaBP6 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common EhCaBP6 _Molecular_mass . _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 156 _Mol_residue_sequence ; MSMEIEAPNANTQKIRDCFN FYDRDYDGKIDVKQLGTLIR SLGCAPTEDEVNSYIKEFAI EGETFQIEQFELIMEREQSK PDTREIKLRKAFEVFDQDKD GKIKASDLAHNLTTVGDKMT KEEVEKVFSILGITMESDID LATFLKLVALHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 MET 4 GLU 5 ILE 6 GLU 7 ALA 8 PRO 9 ASN 10 ALA 11 ASN 12 THR 13 GLN 14 LYS 15 ILE 16 ARG 17 ASP 18 CYS 19 PHE 20 ASN 21 PHE 22 TYR 23 ASP 24 ARG 25 ASP 26 TYR 27 ASP 28 GLY 29 LYS 30 ILE 31 ASP 32 VAL 33 LYS 34 GLN 35 LEU 36 GLY 37 THR 38 LEU 39 ILE 40 ARG 41 SER 42 LEU 43 GLY 44 CYS 45 ALA 46 PRO 47 THR 48 GLU 49 ASP 50 GLU 51 VAL 52 ASN 53 SER 54 TYR 55 ILE 56 LYS 57 GLU 58 PHE 59 ALA 60 ILE 61 GLU 62 GLY 63 GLU 64 THR 65 PHE 66 GLN 67 ILE 68 GLU 69 GLN 70 PHE 71 GLU 72 LEU 73 ILE 74 MET 75 GLU 76 ARG 77 GLU 78 GLN 79 SER 80 LYS 81 PRO 82 ASP 83 THR 84 ARG 85 GLU 86 ILE 87 LYS 88 LEU 89 ARG 90 LYS 91 ALA 92 PHE 93 GLU 94 VAL 95 PHE 96 ASP 97 GLN 98 ASP 99 LYS 100 ASP 101 GLY 102 LYS 103 ILE 104 LYS 105 ALA 106 SER 107 ASP 108 LEU 109 ALA 110 HIS 111 ASN 112 LEU 113 THR 114 THR 115 VAL 116 GLY 117 ASP 118 LYS 119 MET 120 THR 121 LYS 122 GLU 123 GLU 124 VAL 125 GLU 126 LYS 127 VAL 128 PHE 129 SER 130 ILE 131 LEU 132 GLY 133 ILE 134 THR 135 MET 136 GLU 137 SER 138 ASP 139 ILE 140 ASP 141 LEU 142 ALA 143 THR 144 PHE 145 LEU 146 LYS 147 LEU 148 VAL 149 ALA 150 LEU 151 HIS 152 HIS 153 HIS 154 HIS 155 HIS 156 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CA (CALCIUM ION)" _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _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 _Gene_mnemonic $EhCaBP6 'Entamoeba histolytica' 5759 Eukaryota . Entamoeba histolytica EhCaBP6 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 $EhCaBP6 'recombinant technology' . Escherichia coli BL21 PET21C 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 $EhCaBP6 1 mM '[U-100% 13C]' Tris.HCl 50 mM 'natural abundance' NaCl 50 mM 'natural abundance' CaCl2 4 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address BRUKER . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # 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 6.8 . 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 2.66 internal indirect . . . 0.2514 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0.001 internal indirect . . . 0.1013 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' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' 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 EhCaBP6 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 SER H H 8.239 0.02 1 2 2 2 SER HA H 4.355 0.02 1 3 2 2 SER HB2 H 3.796 0.02 1 4 2 2 SER HB3 H 3.796 0.02 1 5 2 2 SER CA C 58.281 0.3 1 6 2 2 SER CB C 63.58 0.3 1 7 2 2 SER N N 116.465 0.3 1 8 3 3 MET H H 8.337 0.02 1 9 3 3 MET HA H 4.405 0.02 1 10 3 3 MET HB2 H 2.02 0.02 1 11 3 3 MET HB3 H 2.02 0.02 1 12 3 3 MET CA C 55.372 0.3 1 13 3 3 MET CB C 32.589 0.3 1 14 3 3 MET N N 122.087 0.3 1 15 4 4 GLU H H 8.312 0.02 1 16 4 4 GLU HA H 4.213 0.02 1 17 4 4 GLU HB2 H 1.956 0.02 1 18 4 4 GLU HB3 H 1.956 0.02 1 19 4 4 GLU CA C 56.439 0.3 1 20 4 4 GLU CB C 29.919 0.3 1 21 4 4 GLU N N 121.836 0.3 1 22 5 5 ILE H H 8.079 0.02 1 23 5 5 ILE HA H 4.092 0.02 1 24 5 5 ILE HB H 1.796 0.02 1 25 5 5 ILE HG12 H 1.407 0.02 1 26 5 5 ILE HG13 H 1.407 0.02 1 27 5 5 ILE HG2 H 1.132 0.02 1 28 5 5 ILE HD1 H 0.827 0.02 1 29 5 5 ILE CA C 60.986 0.3 1 30 5 5 ILE CB C 38.596 0.3 1 31 5 5 ILE N N 121.547 0.3 1 32 6 6 GLU H H 8.333 0.02 1 33 6 6 GLU HA H 4.192 0.02 1 34 6 6 GLU HB2 H 1.929 0.02 1 35 6 6 GLU HB3 H 1.929 0.02 1 36 6 6 GLU CA C 56.104 0.3 1 37 6 6 GLU CB C 30.202 0.3 1 38 6 6 GLU N N 124.791 0.3 1 39 7 7 ALA H H 8.32 0.02 1 40 7 7 ALA HA H 4.497 0.02 1 41 7 7 ALA HB H 1.289 0.02 1 42 7 7 ALA CA C 50.427 0.3 1 43 7 7 ALA CB C 17.903 0.3 1 44 7 7 ALA N N 126.712 0.3 1 45 9 9 ASN H H 8.339 0.02 1 46 9 9 ASN HA H 4.548 0.02 1 47 9 9 ASN HB2 H 2.832 0.02 1 48 9 9 ASN HB3 H 2.832 0.02 1 49 9 9 ASN CA C 52.919 0.3 1 50 9 9 ASN CB C 38.692 0.3 1 51 9 9 ASN N N 117.986 0.3 1 52 10 10 ALA H H 8.386 0.02 1 53 10 10 ALA HA H 4.138 0.02 1 54 10 10 ALA HB H 1.38 0.02 1 55 10 10 ALA CA C 54.235 0.3 1 56 10 10 ALA CB C 18.476 0.3 1 57 10 10 ALA N N 124.171 0.3 1 58 11 11 ASN H H 8.321 0.02 1 59 11 11 ASN CA C 55.397 0.3 1 60 11 11 ASN CB C 38.585 0.3 1 61 11 11 ASN N N 117.962 0.3 1 62 12 12 THR H H 8.119 0.02 1 63 12 12 THR HA H 3.807 0.02 1 64 12 12 THR HB H 3.989 0.02 1 65 12 12 THR HG2 H 1.113 0.02 1 66 12 12 THR CA C 66.204 0.3 1 67 12 12 THR CB C 68.577 0.3 1 68 12 12 THR CG2 C 21.34 0.3 1 69 12 12 THR N N 115.614 0.3 1 70 13 13 GLN H H 8.171 0.02 1 71 13 13 GLN HA H 3.802 0.02 1 72 13 13 GLN HB2 H 2.04 0.02 1 73 13 13 GLN HB3 H 2.04 0.02 1 74 13 13 GLN HG2 H 2.339 0.02 1 75 13 13 GLN HG3 H 2.339 0.02 1 76 13 13 GLN CA C 58.653 0.3 1 77 13 13 GLN CB C 28.107 0.3 1 78 13 13 GLN CG C 36.553 0.3 1 79 13 13 GLN N N 120.868 0.3 1 80 14 14 LYS H H 7.847 0.02 1 81 14 14 LYS HA H 4.091 0.02 1 82 14 14 LYS HB2 H 1.888 0.02 1 83 14 14 LYS HB3 H 1.888 0.02 1 84 14 14 LYS CA C 59.392 0.3 1 85 14 14 LYS CB C 31.921 0.3 1 86 14 14 LYS N N 118.949 0.3 1 87 15 15 ILE H H 7.855 0.02 1 88 15 15 ILE HA H 3.654 0.02 1 89 15 15 ILE HB H 1.979 0.02 1 90 15 15 ILE CA C 65.831 0.3 1 91 15 15 ILE CB C 38.024 0.3 1 92 15 15 ILE N N 121.07 0.3 1 93 16 16 ARG H H 8.113 0.02 1 94 16 16 ARG HA H 4.03 0.02 1 95 16 16 ARG HB2 H 1.888 0.02 1 96 16 16 ARG HB3 H 1.888 0.02 1 97 16 16 ARG CA C 60.083 0.3 1 98 16 16 ARG CB C 29.439 0.3 1 99 16 16 ARG N N 120.014 0.3 1 100 17 17 ASP H H 8.983 0.02 1 101 17 17 ASP HA H 4.416 0.02 1 102 17 17 ASP HB2 H 2.781 0.02 1 103 17 17 ASP HB3 H 2.598 0.02 2 104 17 17 ASP CA C 57.292 0.3 1 105 17 17 ASP CB C 39.741 0.3 1 106 17 17 ASP N N 119.503 0.3 1 107 18 18 CYS H H 7.901 0.02 1 108 18 18 CYS HA H 4.233 0.02 1 109 18 18 CYS HB2 H 3.786 0.02 1 110 18 18 CYS HB3 H 3.786 0.02 1 111 18 18 CYS CA C 61.872 0.3 1 112 18 18 CYS CB C 26.581 0.3 1 113 18 18 CYS N N 121.275 0.3 1 114 19 19 PHE H H 8.017 0.02 1 115 19 19 PHE HA H 3.573 0.02 1 116 19 19 PHE HB2 H 3.39 0.02 1 117 19 19 PHE HB3 H 3.39 0.02 1 118 19 19 PHE CA C 62.132 0.3 1 119 19 19 PHE CB C 39.836 0.3 1 120 19 19 PHE N N 119.024 0.3 1 121 20 20 ASN H H 8.708 0.02 1 122 20 20 ASN HA H 4.456 0.02 1 123 20 20 ASN HB2 H 2.891 0.02 1 124 20 20 ASN HB3 H 2.891 0.02 1 125 20 20 ASN CA C 55.95 0.3 1 126 20 20 ASN CB C 37.833 0.3 1 127 20 20 ASN N N 114.227 0.3 1 128 21 21 PHE H H 8.213 0.02 1 129 21 21 PHE HA H 4.03 0.02 1 130 21 21 PHE HB2 H 3.161 0.02 1 131 21 21 PHE HB3 H 3.161 0.02 1 132 21 21 PHE CA C 60.858 0.3 1 133 21 21 PHE CB C 38.596 0.3 1 134 21 21 PHE N N 121.26 0.3 1 135 22 22 TYR H H 7.365 0.02 1 136 22 22 TYR HA H 3.969 0.02 1 137 22 22 TYR HB2 H 2.456 0.02 1 138 22 22 TYR HB3 H 2.862 0.02 2 139 22 22 TYR HD1 H 6.496 0.02 1 140 22 22 TYR HD2 H 6.496 0.02 1 141 22 22 TYR HE1 H 6.813 0.02 1 142 22 22 TYR HE2 H 6.813 0.02 1 143 22 22 TYR CA C 60.491 0.3 1 144 22 22 TYR CB C 39.774 0.3 1 145 22 22 TYR N N 114.189 0.3 1 146 23 23 ASP H H 7.638 0.02 1 147 23 23 ASP HA H 4.751 0.02 1 148 23 23 ASP HB2 H 2.67 0.02 1 149 23 23 ASP HB3 H 2.67 0.02 1 150 23 23 ASP CA C 52.434 0.3 1 151 23 23 ASP CB C 39.073 0.3 1 152 23 23 ASP N N 122.557 0.3 1 153 24 24 ARG H H 7.414 0.02 1 154 24 24 ARG HA H 3.563 0.02 1 155 24 24 ARG HB2 H 1.681 0.02 1 156 24 24 ARG HB3 H 1.681 0.02 1 157 24 24 ARG CA C 58.147 0.3 1 158 24 24 ARG CB C 29.156 0.3 1 159 24 24 ARG N N 120.003 0.3 1 160 25 25 ASP H H 7.792 0.02 1 161 25 25 ASP HA H 4.284 0.02 1 162 25 25 ASP HB2 H 2.341 0.02 2 163 25 25 ASP HB3 H 2.911 0.02 2 164 25 25 ASP CA C 51.971 0.3 1 165 25 25 ASP CB C 39.264 0.3 1 166 25 25 ASP N N 112.942 0.3 1 167 26 26 TYR H H 7.413 0.02 1 168 26 26 TYR HA H 4.131 0.02 1 169 26 26 TYR HB2 H 3.258 0.02 1 170 26 26 TYR HB3 H 3.258 0.02 1 171 26 26 TYR HD1 H 7.011 0.02 1 172 26 26 TYR HD2 H 7.011 0.02 1 173 26 26 TYR CA C 59.009 0.3 1 174 26 26 TYR CB C 35.536 0.3 1 175 26 26 TYR N N 114.227 0.3 1 176 27 27 ASP H H 7.928 0.02 1 177 27 27 ASP HA H 4.71 0.02 1 178 27 27 ASP HB2 H 2.984 0.02 1 179 27 27 ASP HB3 H 2.984 0.02 1 180 27 27 ASP CA C 53.009 0.3 1 181 27 27 ASP CB C 40.789 0.3 1 182 27 27 ASP N N 117.826 0.3 1 183 28 28 GLY H H 10.562 0.02 1 184 28 28 GLY HA2 H 3.742 0.02 1 185 28 28 GLY HA3 H 4.192 0.02 2 186 28 28 GLY CA C 45.507 0.3 1 187 28 28 GLY N N 112.966 0.3 1 188 29 29 LYS H H 7.831 0.02 1 189 29 29 LYS HA H 5.024 0.02 1 190 29 29 LYS HB2 H 1.697 0.02 1 191 29 29 LYS HB3 H 1.392 0.02 2 192 29 29 LYS CA C 54.502 0.3 1 193 29 29 LYS CB C 35.735 0.3 1 194 29 29 LYS N N 118.054 0.3 1 195 30 30 ILE H H 8.355 0.02 1 196 30 30 ILE HA H 4.681 0.02 1 197 30 30 ILE CA C 59.247 0.3 1 198 30 30 ILE CB C 39.357 0.3 1 199 30 30 ILE N N 124.642 0.3 1 200 31 31 ASP H H 8.087 0.02 1 201 31 31 ASP HA H 4.595 0.02 1 202 31 31 ASP HB2 H 2.639 0.02 1 203 31 31 ASP HB3 H 2.639 0.02 1 204 31 31 ASP CA C 54.786 0.3 1 205 31 31 ASP CB C 42.22 0.3 1 206 31 31 ASP N N 125.835 0.3 1 207 32 32 VAL H H 8.658 0.02 1 208 32 32 VAL HB H 1.939 0.02 1 209 32 32 VAL CA C 65.661 0.3 1 210 32 32 VAL CB C 31.826 0.3 1 211 32 32 VAL N N 125.421 0.3 1 212 33 33 LYS H H 8.953 0.02 1 213 33 33 LYS HA H 4.152 0.02 1 214 33 33 LYS HB2 H 1.817 0.02 1 215 33 33 LYS HB3 H 1.817 0.02 1 216 33 33 LYS CA C 58.632 0.3 1 217 33 33 LYS CB C 31.521 0.3 1 218 33 33 LYS N N 120.875 0.3 1 219 34 34 GLN H H 8.274 0.02 1 220 34 34 GLN HA H 4.375 0.02 1 221 34 34 GLN HB2 H 2.081 0.02 1 222 34 34 GLN HB3 H 2.081 0.02 1 223 34 34 GLN HG2 H 2.231 0.02 1 224 34 34 GLN HG3 H 2.231 0.02 1 225 34 34 GLN CA C 55.245 0.3 1 226 34 34 GLN CB C 29.383 0.3 1 227 34 34 GLN CG C 36.03 0.3 1 228 34 34 GLN N N 115.909 0.3 1 229 35 35 LEU H H 7.77 0.02 1 230 35 35 LEU HA H 3.989 0.02 1 231 35 35 LEU HB2 H 1.989 0.02 1 232 35 35 LEU HB3 H 1.989 0.02 1 233 35 35 LEU CA C 59.35 0.3 1 234 35 35 LEU CB C 40.98 0.3 1 235 35 35 LEU N N 121.182 0.3 1 236 36 36 GLY H H 8.866 0.02 1 237 36 36 GLY HA2 H 3.908 0.02 1 238 36 36 GLY HA3 H 3.908 0.02 2 239 36 36 GLY CA C 47.502 0.3 1 240 36 36 GLY N N 104.011 0.3 1 241 37 37 THR H H 7.595 0.02 1 242 37 37 THR HA H 3.746 0.02 1 243 37 37 THR HB H 4.152 0.02 1 244 37 37 THR HG2 H 1.071 0.02 1 245 37 37 THR CA C 66.34 0.3 1 246 37 37 THR CB C 68.443 0.3 1 247 37 37 THR CG2 C 21.172 0.3 1 248 37 37 THR N N 118.276 0.3 1 249 38 38 LEU H H 7.652 0.02 1 250 38 38 LEU HA H 3.401 0.02 1 251 38 38 LEU HB2 H 1.712 0.02 1 252 38 38 LEU HB3 H 1.712 0.02 2 253 38 38 LEU HD1 H 0.705 0.02 1 254 38 38 LEU HD2 H 0.705 0.02 1 255 38 38 LEU CA C 61.225 0.3 1 256 38 38 LEU CB C 41.836 0.3 1 257 38 38 LEU N N 124.238 0.3 1 258 39 39 ILE H H 8.004 0.02 1 259 39 39 ILE HA H 3.817 0.02 1 260 39 39 ILE HB H 1.697 0.02 1 261 39 39 ILE HG12 H 1.132 0.02 1 262 39 39 ILE HG2 H 0.69 0.02 1 263 39 39 ILE HD1 H 0.186 0.02 1 264 39 39 ILE CA C 66.03 0.3 1 265 39 39 ILE CB C 39.073 0.3 1 266 39 39 ILE CG1 C 27.007 0.3 1 267 39 39 ILE N N 117.296 0.3 1 268 40 40 ARG H H 8.206 0.02 1 269 40 40 ARG HB2 H 1.823 0.02 1 270 40 40 ARG HB3 H 1.823 0.02 1 271 40 40 ARG CA C 58.263 0.3 1 272 40 40 ARG CB C 29.919 0.3 1 273 40 40 ARG N N 116.999 0.3 1 274 41 41 SER H H 8.074 0.02 1 275 41 41 SER HA H 4.324 0.02 1 276 41 41 SER HB2 H 4.02 0.02 1 277 41 41 SER HB3 H 4.22 0.02 1 278 41 41 SER CA C 61.583 0.3 1 279 41 41 SER CB C 62.71 0.3 1 280 41 41 SER N N 118.519 0.3 1 281 42 42 LEU H H 7.273 0.02 1 282 42 42 LEU HA H 4.527 0.02 1 283 42 42 LEU HB2 H 1.776 0.02 1 284 42 42 LEU HB3 H 1.776 0.02 1 285 42 42 LEU HG H 1.482 0.02 1 286 42 42 LEU HD1 H 0.828 0.02 1 287 42 42 LEU HD2 H 0.828 0.02 1 288 42 42 LEU CA C 54.307 0.3 1 289 42 42 LEU CB C 41.743 0.3 1 290 42 42 LEU CD1 C 25.726 0.3 1 291 42 42 LEU N N 121.2 0.3 1 292 43 43 GLY H H 7.975 0.02 1 293 43 43 GLY HA2 H 3.836 0.02 1 294 43 43 GLY HA3 H 4.213 0.02 2 295 43 43 GLY CA C 45.773 0.3 1 296 43 43 GLY N N 106.803 0.3 1 297 44 44 CYS H H 6.849 0.02 1 298 44 44 CYS HA H 4.548 0.02 1 299 44 44 CYS HB2 H 3.187 0.02 1 300 44 44 CYS HB3 H 3.187 0.02 1 301 44 44 CYS CA C 58.909 0.3 1 302 44 44 CYS CB C 29.728 0.3 1 303 44 44 CYS N N 117.86 0.3 1 304 45 45 ALA H H 8.834 0.02 1 305 45 45 ALA HA H 4.872 0.02 1 306 45 45 ALA HB H 1.157 0.02 1 307 45 45 ALA CA C 50.106 0.3 1 308 45 45 ALA CB C 19.048 0.3 1 309 45 45 ALA N N 123.458 0.3 1 310 47 47 THR H H 9.239 0.02 1 311 47 47 THR HA H 4.365 0.02 1 312 47 47 THR HB H 4.774 0.02 1 313 47 47 THR HG2 H 1.285 0.02 1 314 47 47 THR CA C 60.639 0.3 1 315 47 47 THR CB C 70.732 0.3 1 316 47 47 THR CG2 C 21.794 0.3 1 317 47 47 THR N N 113.578 0.3 1 318 48 48 GLU H H 8.921 0.02 1 319 48 48 GLU HA H 3.959 0.02 1 320 48 48 GLU HB2 H 1.949 0.02 1 321 48 48 GLU HB3 H 1.949 0.02 1 322 48 48 GLU HG2 H 2.234 0.02 1 323 48 48 GLU HG3 H 2.234 0.02 1 324 48 48 GLU CA C 59.638 0.3 1 325 48 48 GLU CB C 28.792 0.3 1 326 48 48 GLU CG C 36.297 0.3 1 327 48 48 GLU N N 121.257 0.3 1 328 49 49 ASP H H 8.126 0.02 1 329 49 49 ASP HA H 4.324 0.02 1 330 49 49 ASP HB2 H 2.507 0.02 1 331 49 49 ASP HB3 H 2.507 0.02 1 332 49 49 ASP CA C 57.189 0.3 1 333 49 49 ASP CB C 40.291 0.3 1 334 49 49 ASP N N 117.021 0.3 1 335 50 50 GLU H H 7.699 0.02 1 336 50 50 GLU HA H 3.624 0.02 1 337 50 50 GLU HB2 H 2.276 0.02 1 338 50 50 GLU HB3 H 2.276 0.02 2 339 50 50 GLU CA C 59.17 0.3 1 340 50 50 GLU CB C 29.442 0.3 1 341 50 50 GLU N N 121.397 0.3 1 342 51 51 VAL H H 8.042 0.02 1 343 51 51 VAL HA H 3.441 0.02 1 344 51 51 VAL HB H 2.069 0.02 1 345 51 51 VAL HG1 H 0.877 0.02 1 346 51 51 VAL HG2 H 0.877 0.02 1 347 51 51 VAL CA C 67.992 0.3 1 348 51 51 VAL CB C 30.584 0.3 1 349 51 51 VAL CG1 C 23.245 0.3 1 350 51 51 VAL N N 119.872 0.3 1 351 52 52 ASN H H 8.196 0.02 1 352 52 52 ASN HA H 4.398 0.02 1 353 52 52 ASN HB2 H 2.723 0.02 1 354 52 52 ASN HB3 H 2.723 0.02 1 355 52 52 ASN CA C 56.034 0.3 1 356 52 52 ASN CB C 37.44 0.3 1 357 52 52 ASN N N 116.861 0.3 1 358 53 53 SER H H 8.064 0.02 1 359 53 53 SER HA H 4.152 0.02 1 360 53 53 SER HB2 H 3.817 0.02 1 361 53 53 SER HB3 H 3.817 0.02 1 362 53 53 SER CA C 62.004 0.3 1 363 53 53 SER CB C 65.647 0.3 1 364 53 53 SER N N 117.559 0.3 1 365 54 54 TYR H H 8.096 0.02 1 366 54 54 TYR HA H 4.639 0.02 1 367 54 54 TYR HB2 H 2.964 0.02 1 368 54 54 TYR HB3 H 2.964 0.02 1 369 54 54 TYR CA C 59.513 0.3 1 370 54 54 TYR CB C 37.163 0.3 1 371 54 54 TYR N N 122.858 0.3 1 372 55 55 ILE H H 7.923 0.02 1 373 55 55 ILE HA H 3.888 0.02 1 374 55 55 ILE HB H 2.03 0.02 1 375 55 55 ILE CA C 65.709 0.3 1 376 55 55 ILE CB C 37.929 0.3 1 377 55 55 ILE N N 119.722 0.3 1 378 56 56 LYS H H 7.383 0.02 1 379 56 56 LYS HA H 4.101 0.02 1 380 56 56 LYS HB2 H 1.868 0.02 1 381 56 56 LYS HB3 H 1.868 0.02 1 382 56 56 LYS CA C 58.575 0.3 1 383 56 56 LYS CB C 32.286 0.3 1 384 56 56 LYS N N 117.405 0.3 1 385 57 57 GLU H H 8.608 0.02 1 386 57 57 GLU CA C 59.052 0.3 1 387 57 57 GLU CB C 29.768 0.3 1 388 57 57 GLU N N 120.399 0.3 1 389 58 58 PHE H H 8.169 0.02 1 390 58 58 PHE HA H 4.598 0.02 1 391 58 58 PHE HB2 H 2.741 0.02 1 392 58 58 PHE HB3 H 3.299 0.02 2 393 58 58 PHE CA C 58.624 0.3 1 394 58 58 PHE CB C 38.31 0.3 1 395 58 58 PHE N N 113.232 0.3 1 396 59 59 ALA H H 7.884 0.02 1 397 59 59 ALA HA H 4.233 0.02 1 398 59 59 ALA HB H 1.39 0.02 1 399 59 59 ALA CA C 52.618 0.3 1 400 59 59 ALA CB C 17.043 0.3 1 401 59 59 ALA N N 121.874 0.3 1 402 60 60 ILE H H 8.291 0.02 1 403 60 60 ILE HA H 4.131 0.02 1 404 60 60 ILE HB H 2.142 0.02 1 405 60 60 ILE CA C 61.757 0.3 1 406 60 60 ILE CB C 36.594 0.3 1 407 60 60 ILE N N 119.357 0.3 1 408 61 61 GLU H H 8.392 0.02 1 409 61 61 GLU HA H 4.223 0.02 1 410 61 61 GLU HB2 H 1.929 0.02 1 411 61 61 GLU HB3 H 1.929 0.02 1 412 61 61 GLU HG2 H 2.145 0.02 1 413 61 61 GLU HG3 H 2.145 0.02 1 414 61 61 GLU CA C 56.455 0.3 1 415 61 61 GLU CB C 30.491 0.3 1 416 61 61 GLU CG C 36.181 0.3 1 417 61 61 GLU N N 125.313 0.3 1 418 62 62 GLY H H 8.385 0.02 1 419 62 62 GLY HA2 H 4.05 0.02 1 420 62 62 GLY HA3 H 4.05 0.02 2 421 62 62 GLY CA C 45.151 0.3 1 422 62 62 GLY N N 109.226 0.3 1 423 63 63 GLU H H 8.436 0.02 1 424 63 63 GLU HA H 4.385 0.02 1 425 63 63 GLU HB2 H 2.01 0.02 1 426 63 63 GLU HG2 H 2.314 0.02 1 427 63 63 GLU HG3 H 2.314 0.02 1 428 63 63 GLU CA C 57.234 0.3 1 429 63 63 GLU CB C 30.751 0.3 1 430 63 63 GLU CG C 36.615 0.3 1 431 63 63 GLU N N 116.91 0.3 1 432 64 64 THR H H 7.699 0.02 1 433 64 64 THR HA H 5.349 0.02 1 434 64 64 THR HB H 3.837 0.02 1 435 64 64 THR HG2 H 1.392 0.02 1 436 64 64 THR CA C 59.575 0.3 1 437 64 64 THR CB C 73.708 0.3 1 438 64 64 THR CG2 C 24.7 0.3 1 439 64 64 THR N N 108.377 0.3 1 440 65 65 PHE H H 8.953 0.02 1 441 65 65 PHE HA H 5.339 0.02 1 442 65 65 PHE HB2 H 2.873 0.02 1 443 65 65 PHE HB3 H 3.208 0.02 2 444 65 65 PHE HD1 H 7.167 0.02 1 445 65 65 PHE HZ H 6.879 0.02 1 446 65 65 PHE CA C 55.232 0.3 1 447 65 65 PHE CB C 42.22 0.3 1 448 65 65 PHE N N 114.189 0.3 1 449 66 66 GLN H H 8.557 0.02 1 450 66 66 GLN HA H 5.167 0.02 1 451 66 66 GLN HB2 H 2.457 0.02 1 452 66 66 GLN HB3 H 2.457 0.02 2 453 66 66 GLN CA C 54.177 0.3 1 454 66 66 GLN CB C 32.423 0.3 1 455 66 66 GLN N N 117.467 0.3 1 456 67 67 ILE H H 8.685 0.02 1 457 67 67 ILE HA H 4.314 0.02 1 458 67 67 ILE HB H 2.181 0.02 1 459 67 67 ILE CA C 63.634 0.3 1 460 67 67 ILE CB C 37.243 0.3 1 461 67 67 ILE N N 123.746 0.3 1 462 68 68 GLU H H 8.886 0.02 1 463 68 68 GLU HA H 3.999 0.02 1 464 68 68 GLU HB2 H 1.898 0.02 1 465 68 68 GLU HB3 H 1.898 0.02 1 466 68 68 GLU CA C 60.364 0.3 1 467 68 68 GLU CB C 27.872 0.3 1 468 68 68 GLU N N 121.476 0.3 1 469 69 69 GLN H H 7.089 0.02 1 470 69 69 GLN HA H 3.908 0.02 1 471 69 69 GLN HB3 H 1.736 0.02 2 472 69 69 GLN HG2 H 2.67 0.02 1 473 69 69 GLN HG3 H 2.67 0.02 1 474 69 69 GLN CA C 59.153 0.3 1 475 69 69 GLN CB C 28.371 0.3 1 476 69 69 GLN CG C 34.9 0.3 1 477 69 69 GLN N N 115.092 0.3 1 478 71 71 GLU H H 7.998 0.02 1 479 71 71 GLU HA H 3.959 0.02 1 480 71 71 GLU HB2 H 1.928 0.02 1 481 71 71 GLU HB3 H 1.928 0.02 1 482 71 71 GLU CA C 59.757 0.3 1 483 71 71 GLU CB C 32.109 0.3 1 484 71 71 GLU N N 120.096 0.3 1 485 72 72 LEU H H 8.257 0.02 1 486 72 72 LEU HA H 4.213 0.02 1 487 72 72 LEU CA C 57.7 0.3 1 488 72 72 LEU CB C 41.838 0.3 1 489 72 72 LEU N N 120.185 0.3 1 490 73 73 ILE H H 7.481 0.02 1 491 73 73 ILE HA H 4.045 0.02 1 492 73 73 ILE HB H 1.715 0.02 1 493 73 73 ILE CA C 65.03 0.3 1 494 73 73 ILE CB C 37.833 0.3 1 495 73 73 ILE N N 120.818 0.3 1 496 74 74 MET H H 7.897 0.02 1 497 74 74 MET HA H 4.233 0.02 1 498 74 74 MET CA C 54.743 0.3 1 499 74 74 MET CB C 27.916 0.3 1 500 74 74 MET N N 115.612 0.3 1 501 75 75 GLU H H 7.77 0.02 1 502 75 75 GLU HA H 3.907 0.02 1 503 75 75 GLU HB2 H 1.989 0.02 1 504 75 75 GLU HB3 H 1.989 0.02 1 505 75 75 GLU HG2 H 2.24 0.02 1 506 75 75 GLU HG3 H 2.24 0.02 1 507 75 75 GLU CA C 59.194 0.3 1 508 75 75 GLU CB C 28.87 0.3 1 509 75 75 GLU CG C 36.384 0.3 1 510 75 75 GLU N N 120.639 0.3 1 511 76 76 ARG H H 7.327 0.02 1 512 76 76 ARG HA H 3.989 0.02 1 513 76 76 ARG HB2 H 2.063 0.02 1 514 76 76 ARG HB3 H 2.063 0.02 1 515 76 76 ARG CA C 58.051 0.3 1 516 76 76 ARG CB C 28.942 0.3 1 517 76 76 ARG N N 119.73 0.3 1 518 77 77 GLU H H 8.526 0.02 1 519 77 77 GLU HA H 3.959 0.02 1 520 77 77 GLU HB2 H 2.081 0.02 1 521 77 77 GLU HB3 H 2.081 0.02 1 522 77 77 GLU CA C 59.101 0.3 1 523 77 77 GLU CB C 30.248 0.3 1 524 77 77 GLU N N 120.768 0.3 1 525 78 78 GLN H H 8.49 0.02 1 526 78 78 GLN HA H 4.04 0.02 1 527 78 78 GLN HB2 H 2.01 0.02 1 528 78 78 GLN HB3 H 2.01 0.02 1 529 78 78 GLN HG2 H 2.49 0.02 1 530 78 78 GLN HG3 H 2.49 0.02 1 531 78 78 GLN CA C 57.714 0.3 1 532 78 78 GLN CB C 28.393 0.3 1 533 78 78 GLN CG C 35.236 0.3 1 534 78 78 GLN N N 114.935 0.3 1 535 79 79 SER H H 7.46 0.02 1 536 79 79 SER HA H 4.456 0.02 1 537 79 79 SER HB2 H 3.959 0.02 1 538 79 79 SER HB3 H 3.959 0.02 1 539 79 79 SER CA C 58.499 0.3 1 540 79 79 SER CB C 63.962 0.3 1 541 79 79 SER N N 112.849 0.3 1 542 80 80 LYS H H 7.14 0.02 1 543 80 80 LYS HA H 4.385 0.02 1 544 80 80 LYS HB2 H 1.834 0.02 1 545 80 80 LYS HB3 H 1.834 0.02 1 546 80 80 LYS HG2 H 1.453 0.02 1 547 80 80 LYS HG3 H 1.453 0.02 1 548 80 80 LYS HD2 H 1.636 0.02 1 549 80 80 LYS HD3 H 1.636 0.02 1 550 80 80 LYS CA C 55.732 0.3 1 551 80 80 LYS CB C 31.635 0.3 1 552 80 80 LYS CG C 26.639 0.3 1 553 80 80 LYS CD C 28.762 0.3 1 554 80 80 LYS N N 124.037 0.3 1 555 82 82 ASP H H 8.424 0.02 1 556 82 82 ASP HA H 4.578 0.02 1 557 82 82 ASP HB2 H 2.68 0.02 1 558 82 82 ASP HB3 H 2.68 0.02 1 559 82 82 ASP CA C 54.328 0.3 1 560 82 82 ASP CB C 41.171 0.3 1 561 82 82 ASP N N 120.312 0.3 1 562 83 83 THR H H 7.75 0.02 1 563 83 83 THR HA H 4.172 0.02 1 564 83 83 THR HB H 4.416 0.02 1 565 83 83 THR HG2 H 1.238 0.02 1 566 83 83 THR CA C 63.025 0.3 1 567 83 83 THR CB C 69.874 0.3 1 568 83 83 THR CG2 C 21.817 0.3 1 569 83 83 THR N N 113.983 0.3 1 570 84 84 ARG H H 8.423 0.02 1 571 84 84 ARG HA H 4.229 0.02 1 572 84 84 ARG HB2 H 1.88 0.02 1 573 84 84 ARG HB3 H 1.88 0.02 1 574 84 84 ARG CA C 59.284 0.3 1 575 84 84 ARG CB C 29.161 0.3 1 576 84 84 ARG N N 122.425 0.3 1 577 85 85 GLU H H 7.829 0.02 1 578 85 85 GLU HA H 4.702 0.02 1 579 85 85 GLU HB2 H 1.683 0.02 1 580 85 85 GLU HB3 H 1.683 0.02 1 581 85 85 GLU CA C 58.117 0.3 1 582 85 85 GLU N N 117.251 0.3 1 583 86 86 ILE H H 8.476 0.02 1 584 86 86 ILE HB H 1.498 0.02 1 585 86 86 ILE CA C 57.725 0.3 1 586 86 86 ILE CB C 41.457 0.3 1 587 86 86 ILE N N 120.574 0.3 1 588 87 87 LYS H H 8.332 0.02 1 589 87 87 LYS CA C 60.056 0.3 1 590 87 87 LYS CB C 29.346 0.3 1 591 87 87 LYS N N 120.114 0.3 1 592 88 88 LEU H H 6.927 0.02 1 593 88 88 LEU HA H 3.786 0.02 1 594 88 88 LEU HB2 H 1.441 0.02 1 595 88 88 LEU HB3 H 1.441 0.02 2 596 88 88 LEU CA C 57.697 0.3 1 597 88 88 LEU CB C 41.457 0.3 1 598 88 88 LEU N N 119.184 0.3 1 599 89 89 ARG H H 8.089 0.02 1 600 89 89 ARG HA H 4.832 0.02 1 601 89 89 ARG HB2 H 1.683 0.02 1 602 89 89 ARG HB3 H 1.683 0.02 1 603 89 89 ARG CA C 58.929 0.3 1 604 89 89 ARG CB C 31.697 0.3 1 605 89 89 ARG N N 118.341 0.3 1 606 91 91 ALA H H 7.816 0.02 1 607 91 91 ALA HA H 3.888 0.02 1 608 91 91 ALA HB H 1.563 0.02 1 609 91 91 ALA CA C 54.72 0.3 1 610 91 91 ALA CB C 17.331 0.3 1 611 91 91 ALA N N 121.845 0.3 1 612 92 92 PHE H H 8.019 0.02 1 613 92 92 PHE HA H 3.985 0.02 1 614 92 92 PHE CA C 61.957 0.3 1 615 92 92 PHE CB C 39.645 0.3 1 616 92 92 PHE N N 118.605 0.3 1 617 93 93 GLU H H 7.875 0.02 1 618 93 93 GLU HB2 H 2.05 0.02 1 619 93 93 GLU HB3 H 2.05 0.02 1 620 93 93 GLU CA C 59.083 0.3 1 621 93 93 GLU CB C 29.537 0.3 1 622 93 93 GLU N N 115.701 0.3 1 623 94 94 VAL H H 7.397 0.02 1 624 94 94 VAL HA H 3.421 0.02 1 625 94 94 VAL HB H 1.796 0.02 1 626 94 94 VAL CA C 65.602 0.3 1 627 94 94 VAL CB C 31.158 0.3 1 628 94 94 VAL N N 118.546 0.3 1 629 95 95 PHE H H 7.217 0.02 1 630 95 95 PHE HA H 4.416 0.02 1 631 95 95 PHE HB2 H 3.015 0.02 1 632 95 95 PHE HB3 H 3.015 0.02 1 633 95 95 PHE CA C 58.558 0.3 1 634 95 95 PHE CB C 39.168 0.3 1 635 95 95 PHE N N 116.937 0.3 1 636 96 96 ASP H H 7.848 0.02 1 637 96 96 ASP CA C 52.243 0.3 1 638 96 96 ASP CB C 38.825 0.3 1 639 96 96 ASP N N 120.48 0.3 1 640 97 97 GLN H H 7.966 0.02 1 641 97 97 GLN HA H 3.928 0.02 1 642 97 97 GLN HB2 H 2.048 0.02 1 643 97 97 GLN HB3 H 2.048 0.02 1 644 97 97 GLN CA C 59.187 0.3 1 645 97 97 GLN CB C 28.584 0.3 1 646 97 97 GLN N N 122.777 0.3 1 647 98 98 ASP H H 8.32 0.02 1 648 98 98 ASP HA H 3.898 0.02 1 649 98 98 ASP CA C 60.026 0.3 1 650 98 98 ASP N N 118.295 0.3 1 651 99 99 LYS H H 7.727 0.02 1 652 99 99 LYS CA C 56.559 0.3 1 653 99 99 LYS CB C 29.346 0.3 1 654 99 99 LYS N N 119.88 0.3 1 655 100 100 ASP H H 8.242 0.02 1 656 100 100 ASP HA H 4.7 0.02 1 657 100 100 ASP HB2 H 2.995 0.02 1 658 100 100 ASP HB3 H 2.995 0.02 2 659 100 100 ASP CA C 53.072 0.3 1 660 100 100 ASP CB C 40.787 0.3 1 661 100 100 ASP N N 118.435 0.3 1 662 101 101 GLY H H 10.418 0.02 1 663 101 101 GLY HA2 H 3.645 0.02 1 664 101 101 GLY HA3 H 3.645 0.02 1 665 101 101 GLY CA C 45.748 0.3 1 666 101 101 GLY N N 112.415 0.3 1 667 102 102 LYS H H 7.81 0.02 1 668 102 102 LYS HA H 5.329 0.02 1 669 102 102 LYS HB2 H 1.422 0.02 1 670 102 102 LYS HB3 H 1.422 0.02 1 671 102 102 LYS HE2 H 2.893 0.02 1 672 102 102 LYS HE3 H 2.893 0.02 1 673 102 102 LYS CA C 54.172 0.3 1 674 102 102 LYS CB C 36.308 0.3 1 675 102 102 LYS CE C 41.758 0.3 1 676 102 102 LYS N N 117.414 0.3 1 677 103 103 ILE H H 9.159 0.02 1 678 103 103 ILE HA H 4.649 0.02 1 679 103 103 ILE HB H 1.695 0.02 1 680 103 103 ILE CA C 58.999 0.3 1 681 103 103 ILE N N 118.981 0.3 1 682 104 104 LYS H H 8.696 0.02 1 683 104 104 LYS HA H 4.62 0.02 1 684 104 104 LYS HB2 H 1.918 0.02 1 685 104 104 LYS HB3 H 1.918 0.02 1 686 104 104 LYS CA C 55.354 0.3 1 687 104 104 LYS CB C 32.207 0.3 1 688 104 104 LYS N N 122.532 0.3 1 689 105 105 ALA H H 8.889 0.02 1 690 105 105 ALA HA H 3.742 0.02 1 691 105 105 ALA HB H 1.289 0.02 1 692 105 105 ALA CA C 55.915 0.3 1 693 105 105 ALA CB C 18.38 0.3 1 694 105 105 ALA N N 128.475 0.3 1 695 106 106 SER H H 8.265 0.02 1 696 106 106 SER HA H 4.142 0.02 1 697 106 106 SER HB2 H 3.894 0.02 1 698 106 106 SER HB3 H 3.894 0.02 1 699 106 106 SER CA C 61.021 0.3 1 700 106 106 SER CB C 63.58 0.3 1 701 106 106 SER N N 110.473 0.3 1 702 107 107 ASP H H 7.175 0.02 1 703 107 107 ASP HA H 4.487 0.02 1 704 107 107 ASP HB2 H 2.751 0.02 1 705 107 107 ASP HB3 H 2.477 0.02 2 706 107 107 ASP CA C 57.148 0.3 1 707 107 107 ASP CB C 39.836 0.3 1 708 107 107 ASP N N 123.57 0.3 1 709 108 108 LEU H H 7.301 0.02 1 710 108 108 LEU HB2 H 1.398 0.02 1 711 108 108 LEU HB3 H 1.398 0.02 1 712 108 108 LEU CA C 54.974 0.3 1 713 108 108 LEU CB C 41.648 0.3 1 714 108 108 LEU N N 120.645 0.3 1 715 109 109 ALA H H 8.647 0.02 1 716 109 109 ALA HA H 3.801 0.02 1 717 109 109 ALA HB H 1.309 0.02 1 718 109 109 ALA CA C 55.41 0.3 1 719 109 109 ALA CB C 17.999 0.3 1 720 109 109 ALA N N 119.668 0.3 1 721 110 110 HIS H H 7.893 0.02 1 722 110 110 HIS HA H 4.243 0.02 1 723 110 110 HIS HB2 H 3.157 0.02 1 724 110 110 HIS HB3 H 3.157 0.02 1 725 110 110 HIS CA C 58.873 0.3 1 726 110 110 HIS CB C 28.015 0.3 1 727 110 110 HIS N N 115.365 0.3 1 728 111 111 ASN H H 8.12 0.02 1 729 111 111 ASN HA H 3.939 0.02 1 730 111 111 ASN CB C 39.452 0.3 1 731 111 111 ASN N N 118.965 0.3 1 732 112 112 LEU H H 8.44 0.02 1 733 112 112 LEU CA C 57.278 0.3 1 734 112 112 LEU CB C 42.315 0.3 1 735 112 112 LEU N N 118.204 0.3 1 736 113 113 THR H H 7.623 0.02 1 737 113 113 THR HA H 4.731 0.02 1 738 113 113 THR HB H 4.288 0.02 1 739 113 113 THR HG2 H 1.041 0.02 1 740 113 113 THR CA C 62.119 0.3 1 741 113 113 THR CB C 70.16 0.3 1 742 113 113 THR CG2 C 20.893 0.3 1 743 113 113 THR N N 105.237 0.3 1 744 114 114 THR H H 7.511 0.02 1 745 114 114 THR HA H 4.365 0.02 1 746 114 114 THR CA C 63.426 0.3 1 747 114 114 THR CB C 70.827 0.3 1 748 114 114 THR N N 111.42 0.3 1 749 115 115 VAL H H 7.765 0.02 1 750 115 115 VAL HA H 4.229 0.02 1 751 115 115 VAL HB H 2.124 0.02 1 752 115 115 VAL HG1 H 0.888 0.02 1 753 115 115 VAL CA C 61.862 0.3 1 754 115 115 VAL CB C 33.447 0.3 1 755 115 115 VAL CG1 C 23.303 0.3 1 756 115 115 VAL N N 119.88 0.3 1 757 116 116 GLY H H 8.256 0.02 1 758 116 116 GLY HA2 H 3.746 0.02 1 759 116 116 GLY HA3 H 3.746 0.02 1 760 116 116 GLY CA C 46.003 0.3 1 761 116 116 GLY N N 110.787 0.3 1 762 117 117 ASP H H 8.432 0.02 1 763 117 117 ASP HA H 4.548 0.02 1 764 117 117 ASP CA C 53.996 0.3 1 765 117 117 ASP CB C 40.112 0.3 1 766 117 117 ASP N N 124.418 0.3 1 767 118 118 LYS H H 7.886 0.02 1 768 118 118 LYS HA H 4.568 0.02 1 769 118 118 LYS CA C 57.362 0.3 1 770 118 118 LYS N N 119.75 0.3 1 771 119 119 MET H H 7.923 0.02 1 772 119 119 MET HA H 4.527 0.02 1 773 119 119 MET CA C 54.635 0.3 1 774 119 119 MET CB C 35.069 0.3 1 775 119 119 MET N N 120.078 0.3 1 776 120 120 THR H H 8.642 0.02 1 777 120 120 THR HA H 4.436 0.02 1 778 120 120 THR HB H 4.608 0.02 1 779 120 120 THR HG2 H 1.27 0.02 1 780 120 120 THR CA C 60.534 0.3 1 781 120 120 THR CB C 71.018 0.3 1 782 120 120 THR CG2 C 21.687 0.3 1 783 120 120 THR N N 111.735 0.3 1 784 121 121 LYS H H 8.835 0.02 1 785 121 121 LYS HB2 H 1.736 0.02 1 786 121 121 LYS HB3 H 1.736 0.02 1 787 121 121 LYS CA C 59.824 0.3 1 788 121 121 LYS CB C 31.954 0.3 1 789 121 121 LYS N N 121.689 0.3 1 790 122 122 GLU H H 8.68 0.02 1 791 122 122 GLU HA H 3.918 0.02 1 792 122 122 GLU HB2 H 1.837 0.02 1 793 122 122 GLU HB3 H 1.837 0.02 2 794 122 122 GLU HG2 H 2.231 0.02 2 795 122 122 GLU HG3 H 2.322 0.02 2 796 122 122 GLU CA C 60.11 0.3 1 797 122 122 GLU CB C 28.688 0.3 1 798 122 122 GLU CG C 36.506 0.3 1 799 122 122 GLU N N 117.545 0.3 1 800 123 123 GLU H H 7.723 0.02 1 801 123 123 GLU HA H 3.867 0.02 1 802 123 123 GLU HB2 H 1.847 0.02 1 803 123 123 GLU HB3 H 1.847 0.02 1 804 123 123 GLU CA C 59.245 0.3 1 805 123 123 GLU CB C 29.633 0.3 1 806 123 123 GLU N N 120.349 0.3 1 807 124 124 VAL H H 7.675 0.02 1 808 124 124 VAL CA C 66.671 0.3 1 809 124 124 VAL CB C 30.681 0.3 1 810 124 124 VAL N N 119.398 0.3 1 811 125 125 GLU H H 8.197 0.02 1 812 125 125 GLU HA H 3.553 0.02 1 813 125 125 GLU HB2 H 1.908 0.02 1 814 125 125 GLU HB3 H 1.908 0.02 1 815 125 125 GLU HG2 H 2.307 0.02 1 816 125 125 GLU HG3 H 2.307 0.02 1 817 125 125 GLU CA C 59.852 0.3 1 818 125 125 GLU CB C 28.969 0.3 1 819 125 125 GLU CG C 36.443 0.3 1 820 125 125 GLU N N 117.803 0.3 1 821 126 126 LYS H H 7.73 0.02 1 822 126 126 LYS HA H 3.959 0.02 1 823 126 126 LYS CA C 59.288 0.3 1 824 126 126 LYS CB C 31.921 0.3 1 825 126 126 LYS N N 119.859 0.3 1 826 127 127 VAL H H 7.574 0.02 1 827 127 127 VAL HA H 3.614 0.02 1 828 127 127 VAL HB H 2.02 0.02 1 829 127 127 VAL HG1 H 0.858 0.02 1 830 127 127 VAL HG2 H 0.858 0.02 1 831 127 127 VAL CA C 66.461 0.3 1 832 127 127 VAL CB C 31.063 0.3 1 833 127 127 VAL CG1 C 23.226 0.3 1 834 127 127 VAL N N 119.062 0.3 1 835 128 128 PHE H H 8.846 0.02 1 836 128 128 PHE HA H 4.091 0.02 1 837 128 128 PHE HB2 H 3.279 0.02 1 838 128 128 PHE HB3 H 3.279 0.02 1 839 128 128 PHE CA C 58.922 0.3 1 840 128 128 PHE CB C 35.53 0.3 1 841 128 128 PHE N N 119.754 0.3 1 842 129 129 SER H H 8.107 0.02 1 843 129 129 SER HA H 4.274 0.02 1 844 129 129 SER HB2 H 4.04 0.02 1 845 129 129 SER HB3 H 4.04 0.02 1 846 129 129 SER CA C 61.707 0.3 1 847 129 129 SER CB C 62.527 0.3 1 848 129 129 SER N N 113.698 0.3 1 849 130 130 ILE H H 7.751 0.02 1 850 130 130 ILE HA H 3.695 0.02 1 851 130 130 ILE HB H 1.959 0.02 1 852 130 130 ILE CA C 65.025 0.3 1 853 130 130 ILE CB C 37.736 0.3 1 854 130 130 ILE N N 123.919 0.3 1 855 131 131 LEU H H 7.256 0.02 1 856 131 131 LEU HA H 4.324 0.02 1 857 131 131 LEU HB2 H 1.634 0.02 1 858 131 131 LEU HB3 H 1.634 0.02 1 859 131 131 LEU HD1 H 0.811 0.02 1 860 131 131 LEU HD2 H 0.811 0.02 1 861 131 131 LEU CA C 54.376 0.3 1 862 131 131 LEU CB C 43.078 0.3 1 863 131 131 LEU CD1 C 22.817 0.3 1 864 131 131 LEU CD2 C 25.646 0.3 1 865 131 131 LEU N N 116.776 0.3 1 866 132 132 GLY H H 7.882 0.02 1 867 132 132 GLY HA2 H 3.807 0.02 1 868 132 132 GLY HA3 H 3.918 0.02 2 869 132 132 GLY CA C 46.209 0.3 1 870 132 132 GLY N N 108.826 0.3 1 871 133 133 ILE H H 7.844 0.02 1 872 133 133 ILE HA H 4.099 0.02 1 873 133 133 ILE HB H 2.505 0.02 1 874 133 133 ILE CA C 59.782 0.3 1 875 133 133 ILE CB C 39.547 0.3 1 876 133 133 ILE N N 118.238 0.3 1 877 134 134 THR H H 8.353 0.02 1 878 134 134 THR HA H 4.761 0.02 1 879 134 134 THR HB H 4.558 0.02 1 880 134 134 THR HG2 H 1.071 0.02 1 881 134 134 THR CA C 59.319 0.3 1 882 134 134 THR CB C 71.686 0.3 1 883 134 134 THR CG2 C 21.182 0.3 1 884 134 134 THR N N 114.496 0.3 1 885 135 135 MET H H 8.739 0.02 1 886 135 135 MET HA H 4.761 0.02 1 887 135 135 MET HB2 H 2.224 0.02 1 888 135 135 MET HB3 H 1.979 0.02 2 889 135 135 MET HG2 H 2.856 0.02 1 890 135 135 MET HG3 H 2.673 0.02 2 891 135 135 MET CA C 57.044 0.3 1 892 135 135 MET CB C 31.73 0.3 1 893 135 135 MET CG C 38.65 0.3 1 894 135 135 MET N N 117.11 0.3 1 895 136 136 GLU H H 7.824 0.02 1 896 136 136 GLU HA H 4.345 0.02 1 897 136 136 GLU HB2 H 2.152 0.02 1 898 136 136 GLU HB3 H 2.152 0.02 1 899 136 136 GLU HG2 H 1.742 0.02 1 900 136 136 GLU HG3 H 1.742 0.02 1 901 136 136 GLU CA C 56.009 0.3 1 902 136 136 GLU CB C 29.442 0.3 1 903 136 136 GLU N N 114.277 0.3 1 904 137 137 SER H H 7.696 0.02 1 905 137 137 SER HA H 4.243 0.02 1 906 137 137 SER HB2 H 3.867 0.02 1 907 137 137 SER HB3 H 3.867 0.02 1 908 137 137 SER CA C 60.452 0.3 1 909 137 137 SER CB C 63.675 0.3 1 910 137 137 SER N N 118.395 0.3 1 911 138 138 ASP H H 8.486 0.02 1 912 138 138 ASP HA H 5.228 0.02 1 913 138 138 ASP HB2 H 2.233 0.02 1 914 138 138 ASP HB3 H 2.233 0.02 1 915 138 138 ASP CA C 53.546 0.3 1 916 138 138 ASP CB C 42.79 0.3 1 917 138 138 ASP N N 122.476 0.3 1 918 139 139 ILE H H 9.516 0.02 1 919 139 139 ILE HA H 4.534 0.02 1 920 139 139 ILE HB H 1.837 0.02 1 921 139 139 ILE HG12 H 0.926 0.02 1 922 139 139 ILE HG13 H 0.926 0.02 1 923 139 139 ILE HG2 H 0.902 0.02 1 924 139 139 ILE HD1 H 0.628 0.02 1 925 139 139 ILE CA C 60.086 0.3 1 926 139 139 ILE CB C 40.313 0.3 1 927 139 139 ILE CD1 C 13.901 0.3 1 928 139 139 ILE N N 120.043 0.3 1 929 140 140 ASP H H 7.927 0.02 1 930 140 140 ASP HA H 5.289 0.02 1 931 140 140 ASP HB2 H 3.197 0.02 1 932 140 140 ASP HB3 H 3.197 0.02 2 933 140 140 ASP CA C 51.4 0.3 1 934 140 140 ASP CB C 41.836 0.3 1 935 140 140 ASP N N 123.796 0.3 1 936 141 141 LEU H H 8.339 0.02 1 937 141 141 LEU CA C 51.408 0.3 1 938 141 141 LEU CB C 40.694 0.3 1 939 141 141 LEU N N 121.737 0.3 1 940 142 142 ALA H H 8.096 0.02 1 941 142 142 ALA HA H 3.847 0.02 1 942 142 142 ALA HB H 1.34 0.02 1 943 142 142 ALA CA C 55.349 0.3 1 944 142 142 ALA CB C 17.713 0.3 1 945 142 142 ALA N N 119.217 0.3 1 946 143 143 THR H H 8.307 0.02 1 947 143 143 THR HA H 3.766 0.02 1 948 143 143 THR HB H 3.827 0.02 1 949 143 143 THR CA C 67.136 0.3 1 950 143 143 THR CB C 67.967 0.3 1 951 143 143 THR N N 116.001 0.3 1 952 144 144 PHE H H 8.846 0.02 1 953 144 144 PHE HA H 3.949 0.02 1 954 144 144 PHE HB2 H 3.91 0.02 1 955 144 144 PHE HB3 H 3.91 0.02 1 956 144 144 PHE CA C 61.944 0.3 1 957 144 144 PHE CB C 39.55 0.3 1 958 144 144 PHE N N 124.636 0.3 1 959 145 145 LEU H H 8.669 0.02 1 960 145 145 LEU HA H 3.776 0.02 1 961 145 145 LEU HB2 H 1.38 0.02 1 962 145 145 LEU HB3 H 1.38 0.02 1 963 145 145 LEU CA C 58.249 0.3 1 964 145 145 LEU CB C 40.885 0.3 1 965 145 145 LEU N N 117.301 0.3 1 966 146 146 LYS H H 7.374 0.02 1 967 146 146 LYS HA H 3.979 0.02 1 968 146 146 LYS HB2 H 1.864 0.02 1 969 146 146 LYS HB3 H 1.864 0.02 1 970 146 146 LYS CA C 59.371 0.3 1 971 146 146 LYS CB C 32.779 0.3 1 972 146 146 LYS N N 119.804 0.3 1 973 147 147 LEU H H 8.482 0.02 1 974 147 147 LEU HB2 H 1.746 0.02 1 975 147 147 LEU HB3 H 1.746 0.02 1 976 147 147 LEU CA C 58.33 0.3 1 977 147 147 LEU CB C 42.12 0.3 1 978 147 147 LEU N N 121.696 0.3 1 979 148 148 VAL H H 8.343 0.02 1 980 148 148 VAL CA C 67.109 0.3 1 981 148 148 VAL CB C 31.921 0.3 1 982 148 148 VAL N N 118.179 0.3 1 983 149 149 ALA H H 7.284 0.02 1 984 149 149 ALA HA H 4.111 0.02 1 985 149 149 ALA HB H 1.451 0.02 1 986 149 149 ALA CA C 54.974 0.3 1 987 149 149 ALA CB C 17.617 0.3 1 988 149 149 ALA N N 120.463 0.3 1 989 150 150 LEU H H 7.804 0.02 1 990 150 150 LEU HA H 4.142 0.02 1 991 150 150 LEU HB2 H 1.482 0.02 1 992 150 150 LEU HB3 H 1.482 0.02 1 993 150 150 LEU CA C 57.619 0.3 1 994 150 150 LEU CB C 42.697 0.3 1 995 150 150 LEU N N 119.249 0.3 1 stop_ save_