data_27667 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonance assignment of the catalytic and ATP-binding domain of HK853 from Thermotoga maritime ; _BMRB_accession_number 27667 _BMRB_flat_file_name bmr27667.str _Entry_type original _Submission_date 2018-10-30 _Accession_date 2018-10-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhou Yuan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 448 "13C chemical shifts" 330 "15N chemical shifts" 138 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-01-07 update author 'update assignments' 2018-11-05 original author 'original release' stop_ _Original_release_date 2018-11-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone resonance assignment of the catalytic and ATP-binding domain of HK853 from Thermotoga maritime ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhou Yuan . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'catalytic and ATP-binding domain of HK853' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'catalytic and ATP-binding domain of HK853' $catalytic_and_ATP-binding_domain_of_HK853 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_catalytic_and_ATP-binding_domain_of_HK853 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common catalytic_and_ATP-binding_domain_of_HK853 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 171 _Mol_residue_sequence ; SLQINREKVDLCDLVESAVN AIKEFASSHNVNVLFESNVP CPVEAYIDPTRIRQVLLNLL NNGVKYSKKDAPDKYVKVIL DEKDGGVLIIVEDNGIGIPD HAKDRIFEQFYRVDSSLTYE VPGTGLGLAITKEIVELHGG RIWVESEVGKGSRFFVWIPK DRAGEDNRQDN ; loop_ _Residue_seq_code _Residue_label 1 SER 2 LEU 3 GLN 4 ILE 5 ASN 6 ARG 7 GLU 8 LYS 9 VAL 10 ASP 11 LEU 12 CYS 13 ASP 14 LEU 15 VAL 16 GLU 17 SER 18 ALA 19 VAL 20 ASN 21 ALA 22 ILE 23 LYS 24 GLU 25 PHE 26 ALA 27 SER 28 SER 29 HIS 30 ASN 31 VAL 32 ASN 33 VAL 34 LEU 35 PHE 36 GLU 37 SER 38 ASN 39 VAL 40 PRO 41 CYS 42 PRO 43 VAL 44 GLU 45 ALA 46 TYR 47 ILE 48 ASP 49 PRO 50 THR 51 ARG 52 ILE 53 ARG 54 GLN 55 VAL 56 LEU 57 LEU 58 ASN 59 LEU 60 LEU 61 ASN 62 ASN 63 GLY 64 VAL 65 LYS 66 TYR 67 SER 68 LYS 69 LYS 70 ASP 71 ALA 72 PRO 73 ASP 74 LYS 75 TYR 76 VAL 77 LYS 78 VAL 79 ILE 80 LEU 81 ASP 82 GLU 83 LYS 84 ASP 85 GLY 86 GLY 87 VAL 88 LEU 89 ILE 90 ILE 91 VAL 92 GLU 93 ASP 94 ASN 95 GLY 96 ILE 97 GLY 98 ILE 99 PRO 100 ASP 101 HIS 102 ALA 103 LYS 104 ASP 105 ARG 106 ILE 107 PHE 108 GLU 109 GLN 110 PHE 111 TYR 112 ARG 113 VAL 114 ASP 115 SER 116 SER 117 LEU 118 THR 119 TYR 120 GLU 121 VAL 122 PRO 123 GLY 124 THR 125 GLY 126 LEU 127 GLY 128 LEU 129 ALA 130 ILE 131 THR 132 LYS 133 GLU 134 ILE 135 VAL 136 GLU 137 LEU 138 HIS 139 GLY 140 GLY 141 ARG 142 ILE 143 TRP 144 VAL 145 GLU 146 SER 147 GLU 148 VAL 149 GLY 150 LYS 151 GLY 152 SER 153 ARG 154 PHE 155 PHE 156 VAL 157 TRP 158 ILE 159 PRO 160 LYS 161 ASP 162 ARG 163 ALA 164 GLY 165 GLU 166 ASP 167 ASN 168 ARG 169 GLN 170 ASP 171 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $catalytic_and_ATP-binding_domain_of_HK853 'Thermotoga maritima' 2336 Bacteria . Thermotoga maritima 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 $catalytic_and_ATP-binding_domain_of_HK853 '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 $catalytic_and_ATP-binding_domain_of_HK853 0.5 mM '[U-99% 13C; U-99% 15N]' HEPES 20 mM 'natural abundance' KCl 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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' 0.14 . M pH 8.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TMS C 13 'methyl protons' ppm . internal indirect . . . . water H 1 protons ppm 4.68 internal direct . . . 1 TMS N 15 'methyl protons' ppm . internal indirect . . . . 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' 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 'catalytic and ATP-binding domain of HK853' _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 LEU H H 8.169 0.000 . 2 2 2 LEU HA H 4.651 0.000 . 3 2 2 LEU HB2 H 1.379 0.000 . 4 2 2 LEU HB3 H 1.472 0.000 . 5 2 2 LEU CA C 52.551 0.000 . 6 2 2 LEU CB C 40.006 0.000 . 7 2 2 LEU CG C 28.420 0.000 . 8 2 2 LEU CD1 C 24.002 0.000 . 9 2 2 LEU CD2 C 21.832 0.000 . 10 2 2 LEU N N 124.073 0.000 . 11 3 3 GLN H H 8.114 0.000 . 12 3 3 GLN HA H 4.168 0.000 . 13 3 3 GLN HB2 H 2.076 0.000 . 14 3 3 GLN HB3 H 1.808 0.000 . 15 3 3 GLN CA C 52.104 0.000 . 16 3 3 GLN CB C 27.877 0.000 . 17 3 3 GLN CG C 30.745 0.000 . 18 3 3 GLN N N 121.925 0.000 . 19 4 4 ILE H H 8.273 0.000 . 20 4 4 ILE HA H 4.356 0.000 . 21 4 4 ILE HB H 1.794 0.000 . 22 4 4 ILE CA C 56.224 0.000 . 23 4 4 ILE CB C 37.265 0.000 . 24 4 4 ILE N N 117.911 0.000 . 25 5 5 ASN H H 9.969 0.000 . 26 5 5 ASN HA H 4.490 0.000 . 27 5 5 ASN CA C 49.656 0.000 . 28 5 5 ASN CB C 37.242 0.000 . 29 5 5 ASN N N 125.543 0.000 . 30 6 6 ARG H H 8.342 0.000 . 31 6 6 ARG HA H 4.691 0.000 . 32 6 6 ARG CA C 53.866 0.000 . 33 6 6 ARG CB C 28.294 0.000 . 34 6 6 ARG CG C 25.862 0.000 . 35 6 6 ARG CD C 40.976 0.000 . 36 6 6 ARG N N 122.153 0.000 . 37 7 7 GLU H H 8.572 0.000 . 38 7 7 GLU HA H 4.423 0.000 . 39 7 7 GLU HB2 H 2.022 0.000 . 40 7 7 GLU HB3 H 1.915 0.000 . 41 7 7 GLU CA C 51.985 0.000 . 42 7 7 GLU CB C 30.958 0.000 . 43 7 7 GLU CG C 32.838 0.000 . 44 7 7 GLU N N 119.375 0.000 . 45 8 8 LYS H H 8.643 0.000 . 46 8 8 LYS HA H 4.436 0.000 . 47 8 8 LYS HB2 H 1.808 0.000 . 48 8 8 LYS HB3 H 1.696 0.000 . 49 8 8 LYS CA C 54.821 0.000 . 50 8 8 LYS CB C 28.797 0.000 . 51 8 8 LYS CG C 22.297 0.000 . 52 8 8 LYS CD C 26.095 0.000 . 53 8 8 LYS N N 121.499 0.000 . 54 9 9 VAL H H 8.856 0.000 . 55 9 9 VAL HA H 4.302 0.000 . 56 9 9 VAL HB H 1.888 0.000 . 57 9 9 VAL HG1 H 1.057 0.000 . 58 9 9 VAL HG2 H 0.997 0.000 . 59 9 9 VAL CA C 57.448 0.000 . 60 9 9 VAL CB C 33.780 0.000 . 61 9 9 VAL N N 126.178 0.000 . 62 10 10 ASP H H 8.344 0.000 . 63 10 10 ASP HA H 4.463 0.000 . 64 10 10 ASP HB2 H 2.718 0.000 . 65 10 10 ASP HB3 H 2.621 0.000 . 66 10 10 ASP CA C 49.776 0.000 . 67 10 10 ASP CB C 38.846 0.000 . 68 10 10 ASP N N 120.040 0.000 . 69 11 11 LEU H H 9.746 0.000 . 70 11 11 LEU HA H 4.691 0.000 . 71 11 11 LEU HB2 H 1.808 0.000 . 72 11 11 LEU HB3 H 1.714 0.000 . 73 11 11 LEU CA C 54.134 0.000 . 74 11 11 LEU CB C 39.672 0.000 . 75 11 11 LEU CG C 25.397 0.000 . 76 11 11 LEU CD1 C 23.460 0.000 . 77 11 11 LEU CD2 C 21.832 0.000 . 78 11 11 LEU N N 129.275 0.000 . 79 12 12 CYS H H 9.021 0.000 . 80 12 12 CYS HA H 4.477 0.000 . 81 12 12 CYS HB2 H 3.055 0.000 . 82 12 12 CYS HB3 H 2.612 0.000 . 83 12 12 CYS CA C 58.971 0.000 . 84 12 12 CYS CB C 40.419 0.000 . 85 12 12 CYS N N 117.831 0.000 . 86 13 13 ASP H H 6.745 0.000 . 87 13 13 ASP HA H 4.463 0.000 . 88 13 13 ASP HB2 H 2.621 0.000 . 89 13 13 ASP HB3 H 2.572 0.000 . 90 13 13 ASP CA C 54.254 0.000 . 91 13 13 ASP CB C 39.105 0.000 . 92 13 13 ASP N N 118.813 0.000 . 93 14 14 LEU H H 7.416 0.000 . 94 14 14 LEU HB2 H 1.499 0.000 . 95 14 14 LEU HB3 H 1.405 0.000 . 96 14 14 LEU CA C 56.075 0.000 . 97 14 14 LEU CB C 40.336 0.000 . 98 14 14 LEU CG C 27.645 0.000 . 99 14 14 LEU CD1 C 24.312 0.000 . 100 14 14 LEU CD2 C 22.917 0.000 . 101 14 14 LEU N N 119.966 0.000 . 102 15 15 VAL H H 8.386 0.000 . 103 15 15 VAL CA C 64.284 0.000 . 104 15 15 VAL CB C 27.971 0.000 . 105 15 15 VAL CG1 C 21.677 0.000 . 106 15 15 VAL CG2 C 19.972 0.000 . 107 15 15 VAL N N 119.163 0.000 . 108 16 16 GLU H H 7.731 0.000 . 109 16 16 GLU HA H 4.048 0.000 . 110 16 16 GLU HB2 H 2.015 0.000 . 111 16 16 GLU HB3 H 1.888 0.000 . 112 16 16 GLU CB C 26.477 0.000 . 113 16 16 GLU CG C 33.536 0.000 . 114 16 16 GLU N N 119.134 0.000 . 115 17 17 SER H H 8.021 0.000 . 116 17 17 SER HB2 H 4.007 0.000 . 117 17 17 SER HB3 H 3.873 0.000 . 118 17 17 SER CA C 58.582 0.000 . 119 17 17 SER CB C 60.045 0.000 . 120 17 17 SER N N 112.933 0.000 . 121 18 18 ALA H H 7.781 0.000 . 122 18 18 ALA HA H 3.913 0.000 . 123 18 18 ALA HB H 1.191 0.000 . 124 18 18 ALA CA C 52.492 0.000 . 125 18 18 ALA CB C 15.439 0.000 . 126 18 18 ALA N N 126.441 0.000 . 127 19 19 VAL H H 8.297 0.000 . 128 19 19 VAL HA H 4.664 0.000 . 129 19 19 VAL HB H 2.009 0.000 . 130 19 19 VAL HG1 H 1.200 0.000 . 131 19 19 VAL HG2 H 1.148 0.000 . 132 19 19 VAL CA C 63.896 0.000 . 133 19 19 VAL CB C 28.385 0.000 . 134 19 19 VAL CG1 C 19.972 0.000 . 135 19 19 VAL CG2 C 18.189 0.000 . 136 19 19 VAL N N 116.828 0.000 . 137 20 20 ASN H H 8.247 0.000 . 138 20 20 ASN HA H 4.302 0.000 . 139 20 20 ASN HB2 H 2.800 0.000 . 140 20 20 ASN HB3 H 2.639 0.000 . 141 20 20 ASN CA C 53.209 0.000 . 142 20 20 ASN CB C 35.274 0.000 . 143 20 20 ASN N N 116.039 0.000 . 144 21 21 ALA H H 7.733 0.000 . 145 21 21 ALA HA H 4.168 0.000 . 146 21 21 ALA HB H 1.511 0.000 . 147 21 21 ALA CA C 51.597 0.000 . 148 21 21 ALA CB C 15.156 0.000 . 149 21 21 ALA N N 121.558 0.000 . 150 22 22 ILE H H 7.428 0.000 . 151 22 22 ILE HA H 4.651 0.000 . 152 22 22 ILE HB H 1.754 0.000 . 153 22 22 ILE CA C 56.523 0.000 . 154 22 22 ILE CB C 38.178 0.000 . 155 22 22 ILE CG1 C 27.645 0.000 . 156 22 22 ILE CG2 C 15.709 0.000 . 157 22 22 ILE N N 114.741 0.000 . 158 23 23 LYS H H 7.466 0.000 . 159 23 23 LYS HB2 H 1.969 0.000 . 160 23 23 LYS HB3 H 1.875 0.000 . 161 23 23 LYS HG2 H 1.580 0.000 . 162 23 23 LYS HG3 H 1.563 0.000 . 163 23 23 LYS CA C 58.314 0.000 . 164 23 23 LYS CB C 29.962 0.000 . 165 23 23 LYS CG C 22.220 0.000 . 166 23 23 LYS CD C 26.482 0.000 . 167 23 23 LYS N N 123.301 0.000 . 168 24 24 GLU H H 8.857 0.000 . 169 24 24 GLU HA H 4.034 0.000 . 170 24 24 GLU HB2 H 2.022 0.000 . 171 24 24 GLU HB3 H 1.902 0.000 . 172 24 24 GLU CA C 57.538 0.000 . 173 24 24 GLU CB C 26.145 0.000 . 174 24 24 GLU CG C 33.691 0.000 . 175 24 24 GLU N N 120.389 0.000 . 176 25 25 PHE H H 8.532 0.000 . 177 25 25 PHE HA H 4.678 0.000 . 178 25 25 PHE HB2 H 3.323 0.000 . 179 25 25 PHE HB3 H 2.867 0.000 . 180 25 25 PHE CA C 57.478 0.000 . 181 25 25 PHE CB C 36.549 0.000 . 182 25 25 PHE N N 123.206 0.000 . 183 26 26 ALA H H 9.032 0.000 . 184 26 26 ALA HA H 4.406 0.000 . 185 26 26 ALA HB H 1.311 0.000 . 186 26 26 ALA CA C 53.209 0.000 . 187 26 26 ALA CB C 15.605 0.000 . 188 26 26 ALA N N 122.321 0.000 . 189 27 27 SER H H 8.922 0.000 . 190 27 27 SER HA H 4.651 0.000 . 191 27 27 SER HB2 H 4.074 0.000 . 192 27 27 SER HB3 H 3.954 0.000 . 193 27 27 SER CA C 59.329 0.000 . 194 27 27 SER N N 115.404 0.000 . 195 28 28 SER H H 7.927 0.000 . 196 28 28 SER HA H 4.653 0.000 . 197 28 28 SER HB2 H 3.873 0.000 . 198 28 28 SER HB3 H 3.779 0.000 . 199 28 28 SER CA C 58.642 0.000 . 200 28 28 SER CB C 59.756 0.000 . 201 28 28 SER N N 120.016 0.000 . 202 29 29 HIS H H 7.228 0.000 . 203 29 29 HIS HA H 4.329 0.000 . 204 29 29 HIS HB2 H 3.260 0.000 . 205 29 29 HIS HB3 H 3.207 0.000 . 206 29 29 HIS CA C 53.597 0.000 . 207 29 29 HIS CB C 28.137 0.000 . 208 29 29 HIS N N 119.665 0.000 . 209 30 30 ASN H H 8.046 0.000 . 210 30 30 ASN HA H 4.235 0.000 . 211 30 30 ASN HB2 H 3.020 0.000 . 212 30 30 ASN HB3 H 2.727 0.000 . 213 30 30 ASN HD21 H 7.226 0.000 . 214 30 30 ASN HD22 H 7.226 0.000 . 215 30 30 ASN CA C 51.776 0.000 . 216 30 30 ASN CB C 34.361 0.000 . 217 30 30 ASN N N 115.741 0.000 . 218 31 31 VAL H H 7.875 0.000 . 219 31 31 VAL HA H 4.208 0.000 . 220 31 31 VAL HB H 1.633 0.000 . 221 31 31 VAL HG1 H 0.829 0.000 . 222 31 31 VAL HG2 H 0.708 0.000 . 223 31 31 VAL CA C 58.612 0.000 . 224 31 31 VAL CB C 30.340 0.000 . 225 31 31 VAL N N 117.414 0.000 . 226 32 32 ASN H H 8.342 0.000 . 227 32 32 ASN HA H 4.638 0.000 . 228 32 32 ASN HB2 H 2.723 0.000 . 229 32 32 ASN HB3 H 2.617 0.000 . 230 32 32 ASN CA C 50.134 0.000 . 231 32 32 ASN CB C 37.099 0.000 . 232 32 32 ASN N N 126.733 0.000 . 233 33 33 VAL H H 8.098 0.000 . 234 33 33 VAL HA H 4.168 0.000 . 235 33 33 VAL HB H 1.781 0.000 . 236 33 33 VAL HG1 H 0.791 0.000 . 237 33 33 VAL HG2 H 0.693 0.000 . 238 33 33 VAL CA C 57.717 0.000 . 239 33 33 VAL CB C 29.796 0.000 . 240 33 33 VAL CG1 C 20.049 0.000 . 241 33 33 VAL CG2 C 18.034 0.000 . 242 33 33 VAL N N 121.832 0.000 . 243 34 34 LEU H H 8.588 0.000 . 244 34 34 LEU HA H 4.329 0.000 . 245 34 34 LEU HB2 H 1.606 0.000 . 246 34 34 LEU HB3 H 1.502 0.000 . 247 34 34 LEU CA C 51.358 0.000 . 248 34 34 LEU CB C 43.324 0.000 . 249 34 34 LEU CG C 24.390 0.000 . 250 34 34 LEU CD1 C 23.072 0.000 . 251 34 34 LEU CD2 C 21.212 0.000 . 252 34 34 LEU N N 126.338 0.000 . 253 35 35 PHE H H 8.499 0.000 . 254 35 35 PHE HA H 4.718 0.000 . 255 35 35 PHE HB2 H 2.825 0.000 . 256 35 35 PHE HB3 H 2.721 0.000 . 257 35 35 PHE CA C 51.477 0.000 . 258 35 35 PHE CB C 38.676 0.000 . 259 35 35 PHE N N 120.673 0.000 . 260 36 36 GLU H H 9.017 0.000 . 261 36 36 GLU HA H 4.021 0.000 . 262 36 36 GLU CA C 51.657 0.000 . 263 36 36 GLU CB C 30.792 0.000 . 264 36 36 GLU CG C 32.838 0.000 . 265 36 36 GLU N N 128.807 0.000 . 266 37 37 SER H H 8.238 0.000 . 267 37 37 SER HA H 4.785 0.000 . 268 37 37 SER HB2 H 4.044 0.000 . 269 37 37 SER HB3 H 3.938 0.000 . 270 37 37 SER CA C 53.687 0.000 . 271 37 37 SER CB C 61.665 0.000 . 272 37 37 SER N N 114.525 0.000 . 273 38 38 ASN H H 9.301 0.000 . 274 38 38 ASN HA H 4.799 0.000 . 275 38 38 ASN HB2 H 2.921 0.000 . 276 38 38 ASN HB3 H 2.572 0.000 . 277 38 38 ASN HD21 H 7.588 0.000 . 278 38 38 ASN HD22 H 7.588 0.000 . 279 38 38 ASN CA C 50.582 0.000 . 280 38 38 ASN CB C 36.234 0.000 . 281 38 38 ASN N N 126.481 0.000 . 282 39 39 VAL H H 7.640 0.000 . 283 39 39 VAL HB H 2.113 0.000 . 284 39 39 VAL HG1 H 0.936 0.000 . 285 39 39 VAL HG2 H 0.913 0.000 . 286 39 39 VAL CA C 55.060 0.000 . 287 39 39 VAL CB C 30.128 0.000 . 288 39 39 VAL N N 112.776 0.000 . 289 43 43 VAL H H 7.926 0.000 . 290 43 43 VAL HA H 4.205 0.000 . 291 43 43 VAL HB H 2.199 0.000 . 292 43 43 VAL HG1 H 0.818 0.000 . 293 43 43 VAL HG2 H 0.710 0.000 . 294 43 43 VAL CA C 58.582 0.000 . 295 43 43 VAL CB C 30.377 0.000 . 296 43 43 VAL CG1 C 19.507 0.000 . 297 43 43 VAL CG2 C 18.189 0.000 . 298 43 43 VAL N N 123.595 0.000 . 299 44 44 GLU H H 8.612 0.000 . 300 44 44 GLU HA H 4.168 0.000 . 301 44 44 GLU HB2 H 1.893 0.000 . 302 44 44 GLU HB3 H 1.804 0.000 . 303 44 44 GLU CA C 53.298 0.000 . 304 44 44 GLU CB C 28.549 0.000 . 305 44 44 GLU CG C 34.543 0.000 . 306 44 44 GLU N N 125.932 0.000 . 307 45 45 ALA H H 8.817 0.000 . 308 45 45 ALA HA H 4.638 0.000 . 309 45 45 ALA CA C 48.014 0.000 . 310 45 45 ALA CB C 20.491 0.000 . 311 45 45 ALA N N 123.568 0.000 . 312 46 46 TYR H H 8.555 0.000 . 313 46 46 TYR HA H 4.678 0.000 . 314 46 46 TYR HB2 H 3.327 0.000 . 315 46 46 TYR HB3 H 2.824 0.000 . 316 46 46 TYR CA C 53.657 0.000 . 317 46 46 TYR CB C 35.191 0.000 . 318 46 46 TYR N N 122.994 0.000 . 319 47 47 ILE H H 8.392 0.000 . 320 47 47 ILE CA C 55.955 0.000 . 321 47 47 ILE CB C 40.668 0.000 . 322 47 47 ILE N N 116.768 0.000 . 323 48 48 ASP H H 10.511 0.000 . 324 48 48 ASP CA C 48.543 0.000 . 325 48 48 ASP CB C 39.576 0.000 . 326 48 48 ASP N N 125.809 0.000 . 327 50 50 THR H H 7.565 0.000 . 328 50 50 THR HA H 4.141 0.000 . 329 50 50 THR HB H 3.779 0.000 . 330 50 50 THR HG2 H 1.110 0.000 . 331 50 50 THR CA C 63.598 0.000 . 332 50 50 THR CB C 65.483 0.000 . 333 50 50 THR CG2 C 18.809 0.000 . 334 50 50 THR N N 115.240 0.000 . 335 51 51 ARG H H 7.964 0.000 . 336 51 51 ARG HA H 4.155 0.000 . 337 51 51 ARG HB2 H 1.898 0.000 . 338 51 51 ARG HB3 H 1.701 0.000 . 339 51 51 ARG CA C 54.582 0.000 . 340 51 51 ARG CB C 27.141 0.000 . 341 51 51 ARG N N 120.341 0.000 . 342 53 53 ARG H H 8.260 0.000 . 343 53 53 ARG CA C 58.427 0.000 . 344 53 53 ARG CB C 26.726 0.000 . 345 53 53 ARG CG C 26.250 0.000 . 346 53 53 ARG N N 122.444 0.000 . 347 54 54 GLN H H 7.338 0.000 . 348 54 54 GLN HA H 4.235 0.000 . 349 54 54 GLN HB2 H 2.130 0.000 . 350 54 54 GLN HB3 H 1.835 0.000 . 351 54 54 GLN CA C 56.612 0.000 . 352 54 54 GLN CB C 24.983 0.000 . 353 54 54 GLN N N 117.736 0.000 . 354 55 55 VAL H H 7.583 0.000 . 355 55 55 VAL CA C 63.657 0.000 . 356 55 55 VAL CB C 28.634 0.000 . 357 55 55 VAL N N 120.059 0.000 . 358 56 56 LEU H H 8.033 0.000 . 359 56 56 LEU HA H 4.638 0.000 . 360 56 56 LEU HB2 H 1.821 0.000 . 361 56 56 LEU HB3 H 1.754 0.000 . 362 56 56 LEU CA C 55.030 0.000 . 363 56 56 LEU CB C 38.842 0.000 . 364 56 56 LEU N N 117.725 0.000 . 365 57 57 LEU H H 8.826 0.000 . 366 57 57 LEU HB2 H 1.633 0.000 . 367 57 57 LEU HB3 H 1.566 0.000 . 368 57 57 LEU CA C 55.627 0.000 . 369 57 57 LEU CB C 38.510 0.000 . 370 57 57 LEU N N 118.391 0.000 . 371 58 58 ASN H H 8.187 0.000 . 372 58 58 ASN HA H 4.651 0.000 . 373 58 58 ASN HB2 H 2.867 0.000 . 374 58 58 ASN HB3 H 2.800 0.000 . 375 58 58 ASN CA C 53.537 0.000 . 376 58 58 ASN CB C 35.523 0.000 . 377 58 58 ASN N N 118.781 0.000 . 378 59 59 LEU H H 7.930 0.000 . 379 59 59 LEU CA C 54.911 0.000 . 380 59 59 LEU CB C 38.676 0.000 . 381 59 59 LEU N N 118.948 0.000 . 382 60 60 LEU H H 8.969 0.000 . 383 60 60 LEU HB2 H 1.741 0.000 . 384 60 60 LEU HB3 H 1.613 0.000 . 385 60 60 LEU CA C 55.955 0.000 . 386 60 60 LEU CB C 39.672 0.000 . 387 60 60 LEU CG C 28.343 0.000 . 388 60 60 LEU CD1 C 24.080 0.000 . 389 60 60 LEU CD2 C 20.359 0.000 . 390 60 60 LEU N N 122.284 0.000 . 391 61 61 ASN H H 8.574 0.000 . 392 61 61 ASN HA H 4.986 0.000 . 393 61 61 ASN HB2 H 2.545 0.000 . 394 61 61 ASN HB3 H 2.733 0.000 . 395 61 61 ASN HD21 H 7.789 0.000 . 396 61 61 ASN HD22 H 7.789 0.000 . 397 61 61 ASN CA C 54.642 0.000 . 398 61 61 ASN CB C 36.436 0.000 . 399 61 61 ASN N N 117.019 0.000 . 400 63 63 GLY H H 7.794 0.000 . 401 63 63 GLY HA2 H 3.726 0.000 . 402 63 63 GLY HA3 H 3.337 0.000 . 403 63 63 GLY CA C 44.313 0.000 . 404 63 63 GLY N N 106.928 0.000 . 405 64 64 VAL H H 7.555 0.000 . 406 64 64 VAL CA C 63.389 0.000 . 407 64 64 VAL CB C 28.800 0.000 . 408 64 64 VAL N N 119.421 0.000 . 409 66 66 TYR H H 7.844 0.000 . 410 66 66 TYR HA H 4.235 0.000 . 411 66 66 TYR HB2 H 2.590 0.000 . 412 66 66 TYR HB3 H 2.517 0.000 . 413 66 66 TYR CA C 53.806 0.000 . 414 66 66 TYR CB C 35.357 0.000 . 415 66 66 TYR N N 118.051 0.000 . 416 68 68 LYS H H 9.012 0.000 . 417 68 68 LYS HA H 4.343 0.000 . 418 68 68 LYS HB2 H 1.607 0.000 . 419 68 68 LYS HB3 H 1.515 0.000 . 420 68 68 LYS CA C 54.433 0.000 . 421 68 68 LYS CB C 30.899 0.000 . 422 68 68 LYS CG C 23.770 0.000 . 423 68 68 LYS CD C 27.103 0.000 . 424 68 68 LYS N N 121.321 0.000 . 425 69 69 LYS H H 8.354 0.000 . 426 69 69 LYS HA H 4.678 0.000 . 427 69 69 LYS HB2 H 1.699 0.000 . 428 69 69 LYS HB3 H 1.605 0.000 . 429 69 69 LYS CA C 56.105 0.000 . 430 69 69 LYS CB C 29.796 0.000 . 431 69 69 LYS N N 123.021 0.000 . 432 70 70 ASP H H 8.383 0.000 . 433 70 70 ASP HA H 4.664 0.000 . 434 70 70 ASP CA C 51.000 0.000 . 435 70 70 ASP CB C 38.179 0.000 . 436 70 70 ASP N N 116.173 0.000 . 437 71 71 ALA H H 7.245 0.000 . 438 71 71 ALA HA H 4.597 0.000 . 439 71 71 ALA HB H 1.338 0.000 . 440 71 71 ALA CA C 47.806 0.000 . 441 71 71 ALA CB C 16.933 0.000 . 442 71 71 ALA N N 124.047 0.000 . 443 73 73 ASP H H 8.054 0.000 . 444 73 73 ASP HA H 4.571 0.000 . 445 73 73 ASP HB2 H 2.603 0.000 . 446 73 73 ASP HB3 H 2.518 0.000 . 447 73 73 ASP CA C 50.761 0.000 . 448 73 73 ASP CB C 38.012 0.000 . 449 73 73 ASP N N 118.505 0.000 . 450 74 74 LYS H H 8.423 0.000 . 451 74 74 LYS HA H 4.584 0.000 . 452 74 74 LYS CA C 54.164 0.000 . 453 74 74 LYS CB C 31.788 0.000 . 454 74 74 LYS CG C 21.289 0.000 . 455 74 74 LYS CD C 27.180 0.000 . 456 74 74 LYS N N 122.491 0.000 . 457 75 75 TYR H H 9.078 0.000 . 458 75 75 TYR HA H 4.450 0.000 . 459 75 75 TYR HB2 H 2.822 0.000 . 460 75 75 TYR HB3 H 2.733 0.000 . 461 75 75 TYR CA C 54.194 0.000 . 462 75 75 TYR CB C 39.174 0.000 . 463 75 75 TYR N N 121.635 0.000 . 464 76 76 VAL H H 8.534 0.000 . 465 76 76 VAL CA C 58.648 0.000 . 466 76 76 VAL CB C 32.377 0.000 . 467 76 76 VAL N N 119.091 0.000 . 468 77 77 LYS H H 9.971 0.000 . 469 77 77 LYS CA C 50.940 0.000 . 470 77 77 LYS CB C 34.469 0.000 . 471 77 77 LYS N N 127.814 0.000 . 472 78 78 VAL H H 8.929 0.000 . 473 78 78 VAL CA C 57.478 0.000 . 474 78 78 VAL CB C 30.211 0.000 . 475 78 78 VAL CG1 C 21.910 0.000 . 476 78 78 VAL CG2 C 19.352 0.000 . 477 78 78 VAL N N 125.462 0.000 . 478 79 79 ILE H H 9.564 0.000 . 479 79 79 ILE CA C 57.090 0.000 . 480 79 79 ILE CB C 38.818 0.000 . 481 79 79 ILE CG1 C 25.010 0.000 . 482 79 79 ILE CG2 C 16.484 0.000 . 483 79 79 ILE CD1 C 15.166 0.000 . 484 79 79 ILE N N 127.915 0.000 . 485 80 80 LEU H H 8.286 0.000 . 486 80 80 LEU HA H 4.745 0.000 . 487 80 80 LEU HB2 H 1.905 0.000 . 488 80 80 LEU HB3 H 1.815 0.000 . 489 80 80 LEU CA C 50.671 0.000 . 490 80 80 LEU CB C 43.822 0.000 . 491 80 80 LEU N N 127.396 0.000 . 492 81 81 ASP H H 9.195 0.000 . 493 81 81 ASP HA H 4.799 0.000 . 494 81 81 ASP HB2 H 2.540 0.000 . 495 81 81 ASP HB3 H 2.505 0.000 . 496 81 81 ASP CA C 49.328 0.000 . 497 81 81 ASP CB C 43.355 0.000 . 498 81 81 ASP N N 125.654 0.000 . 499 82 82 GLU H H 9.505 0.000 . 500 82 82 GLU HA H 4.812 0.000 . 501 82 82 GLU HB2 H 1.915 0.000 . 502 82 82 GLU HB3 H 1.817 0.000 . 503 82 82 GLU HG2 H 2.547 0.000 . 504 82 82 GLU HG3 H 2.518 0.000 . 505 82 82 GLU CA C 53.149 0.000 . 506 82 82 GLU CB C 30.377 0.000 . 507 82 82 GLU N N 120.358 0.000 . 508 83 83 LYS H H 8.157 0.000 . 509 83 83 LYS HA H 4.235 0.000 . 510 83 83 LYS HB2 H 1.806 0.000 . 511 83 83 LYS HB3 H 1.713 0.000 . 512 83 83 LYS HG2 H 1.384 0.000 . 513 83 83 LYS HG3 H 1.298 0.000 . 514 83 83 LYS CA C 60.165 0.000 . 515 83 83 LYS CB C 34.361 0.000 . 516 83 83 LYS N N 119.225 0.000 . 517 85 85 GLY H H 8.937 0.000 . 518 85 85 GLY HA2 H 4.235 0.000 . 519 85 85 GLY HA3 H 3.806 0.000 . 520 85 85 GLY CA C 43.238 0.000 . 521 85 85 GLY N N 105.003 0.000 . 522 86 86 GLY H H 8.152 0.000 . 523 86 86 GLY HA2 H 4.343 0.000 . 524 86 86 GLY HA3 H 3.793 0.000 . 525 86 86 GLY CA C 41.417 0.000 . 526 86 86 GLY N N 108.539 0.000 . 527 87 87 VAL H H 8.562 0.000 . 528 87 87 VAL HA H 4.383 0.000 . 529 87 87 VAL CA C 58.409 0.000 . 530 87 87 VAL CB C 30.792 0.000 . 531 87 87 VAL CG1 C 19.817 0.000 . 532 87 87 VAL CG2 C 18.267 0.000 . 533 87 87 VAL N N 119.481 0.000 . 534 88 88 LEU H H 8.596 0.000 . 535 88 88 LEU HA H 4.356 0.000 . 536 88 88 LEU HB2 H 1.513 0.000 . 537 88 88 LEU HB3 H 1.614 0.000 . 538 88 88 LEU CA C 49.836 0.000 . 539 88 88 LEU CB C 44.486 0.000 . 540 88 88 LEU N N 126.573 0.000 . 541 89 89 ILE H H 9.708 0.000 . 542 89 89 ILE HA H 4.678 0.000 . 543 89 89 ILE HB H 1.861 0.000 . 544 89 89 ILE HG12 H 1.459 0.000 . 545 89 89 ILE HG13 H 1.110 0.000 . 546 89 89 ILE CA C 57.209 0.000 . 547 89 89 ILE CB C 37.935 0.000 . 548 89 89 ILE N N 128.439 0.000 . 549 90 90 ILE H H 8.981 0.000 . 550 90 90 ILE HA H 4.718 0.000 . 551 90 90 ILE CA C 56.314 0.000 . 552 90 90 ILE CB C 38.427 0.000 . 553 90 90 ILE CG1 C 24.157 0.000 . 554 90 90 ILE CG2 C 15.240 0.000 . 555 90 90 ILE CD1 C 13.539 0.000 . 556 90 90 ILE N N 126.501 0.000 . 557 91 91 VAL H H 9.078 0.000 . 558 91 91 VAL CA C 58.881 0.000 . 559 91 91 VAL CB C 29.547 0.000 . 560 91 91 VAL N N 125.479 0.000 . 561 92 92 GLU H H 9.834 0.000 . 562 92 92 GLU HA H 4.839 0.000 . 563 92 92 GLU HB2 H 1.912 0.000 . 564 92 92 GLU HB3 H 1.810 0.000 . 565 92 92 GLU CA C 51.252 0.000 . 566 92 92 GLU CB C 31.871 0.000 . 567 92 92 GLU CG C 34.388 0.000 . 568 92 92 GLU N N 131.757 0.000 . 569 93 93 ASP H H 9.149 0.000 . 570 93 93 ASP HA H 4.745 0.000 . 571 93 93 ASP CA C 49.925 0.000 . 572 93 93 ASP CB C 43.905 0.000 . 573 93 93 ASP N N 122.982 0.000 . 574 94 94 ASN H H 7.402 0.000 . 575 94 94 ASN HA H 4.651 0.000 . 576 94 94 ASN HB2 H 3.015 0.000 . 577 94 94 ASN HB3 H 2.930 0.000 . 578 94 94 ASN CA C 48.194 0.000 . 579 94 94 ASN CB C 34.029 0.000 . 580 94 94 ASN N N 119.366 0.000 . 581 95 95 GLY H H 9.438 0.000 . 582 95 95 GLY HA2 H 4.369 0.000 . 583 95 95 GLY HA3 H 3.873 0.000 . 584 95 95 GLY CA C 42.611 0.000 . 585 95 95 GLY N N 110.654 0.000 . 586 96 96 ILE H H 8.045 0.000 . 587 96 96 ILE HA H 4.195 0.000 . 588 96 96 ILE HB H 1.821 0.000 . 589 96 96 ILE CA C 61.180 0.000 . 590 96 96 ILE N N 112.158 0.000 . 591 97 97 GLY H H 8.612 0.000 . 592 97 97 GLY HA2 H 3.833 0.000 . 593 97 97 GLY HA3 H 3.162 0.000 . 594 97 97 GLY CA C 41.298 0.000 . 595 97 97 GLY N N 110.312 0.000 . 596 98 98 ILE H H 7.707 0.000 . 597 98 98 ILE CA C 55.060 0.000 . 598 98 98 ILE CB C 38.676 0.000 . 599 98 98 ILE N N 117.979 0.000 . 600 101 101 HIS H H 8.758 0.000 . 601 101 101 HIS HA H 4.705 0.000 . 602 101 101 HIS HB2 H 2.854 0.000 . 603 101 101 HIS HB3 H 2.787 0.000 . 604 101 101 HIS CA C 55.448 0.000 . 605 101 101 HIS CB C 29.612 0.000 . 606 101 101 HIS N N 122.259 0.000 . 607 102 102 ALA H H 7.089 0.000 . 608 102 102 ALA HA H 4.289 0.000 . 609 102 102 ALA HB H 1.472 0.000 . 610 102 102 ALA CA C 49.238 0.000 . 611 102 102 ALA CB C 17.099 0.000 . 612 102 102 ALA N N 121.927 0.000 . 613 103 103 LYS H H 7.350 0.000 . 614 103 103 LYS CA C 58.015 0.000 . 615 103 103 LYS CB C 29.630 0.000 . 616 103 103 LYS N N 118.711 0.000 . 617 104 104 ASP H H 8.222 0.000 . 618 104 104 ASP HA H 4.302 0.000 . 619 104 104 ASP HB2 H 2.736 0.000 . 620 104 104 ASP HB3 H 2.638 0.000 . 621 104 104 ASP CA C 53.149 0.000 . 622 104 104 ASP CB C 37.846 0.000 . 623 104 104 ASP N N 115.434 0.000 . 624 105 105 ARG H H 7.516 0.000 . 625 105 105 ARG HA H 4.356 0.000 . 626 105 105 ARG CA C 53.328 0.000 . 627 105 105 ARG CB C 27.805 0.000 . 628 105 105 ARG N N 117.622 0.000 . 629 107 107 PHE H H 7.722 0.000 . 630 107 107 PHE HA H 4.436 0.000 . 631 107 107 PHE HB2 H 3.402 0.000 . 632 107 107 PHE HB3 H 3.322 0.000 . 633 107 107 PHE CA C 55.388 0.000 . 634 107 107 PHE CB C 33.780 0.000 . 635 107 107 PHE N N 116.221 0.000 . 636 108 108 GLU H H 7.617 0.000 . 637 108 108 GLU HA H 4.235 0.000 . 638 108 108 GLU HB2 H 2.123 0.000 . 639 108 108 GLU HB3 H 2.010 0.000 . 640 108 108 GLU CA C 53.418 0.000 . 641 108 108 GLU CB C 27.805 0.000 . 642 108 108 GLU N N 118.378 0.000 . 643 109 109 GLN H H 7.995 0.000 . 644 109 109 GLN CA C 57.033 0.000 . 645 109 109 GLN CB C 29.668 0.000 . 646 109 109 GLN N N 122.132 0.000 . 647 112 112 ARG H H 7.877 0.000 . 648 112 112 ARG HA H 4.343 0.000 . 649 112 112 ARG CA C 52.074 0.000 . 650 112 112 ARG CB C 28.778 0.000 . 651 112 112 ARG N N 124.979 0.000 . 652 113 113 VAL H H 8.077 0.000 . 653 113 113 VAL CA C 59.747 0.000 . 654 113 113 VAL CB C 29.948 0.000 . 655 113 113 VAL N N 121.355 0.000 . 656 114 114 ASP H H 8.225 0.000 . 657 114 114 ASP HA H 4.651 0.000 . 658 114 114 ASP CA C 51.364 0.000 . 659 114 114 ASP CB C 38.846 0.000 . 660 114 114 ASP N N 123.191 0.000 . 661 118 118 THR H H 7.907 0.000 . 662 118 118 THR HA H 4.611 0.000 . 663 118 118 THR HB H 4.235 0.000 . 664 118 118 THR CA C 59.150 0.000 . 665 118 118 THR CB C 66.976 0.000 . 666 118 118 THR N N 113.110 0.000 . 667 119 119 TYR H H 7.849 0.000 . 668 119 119 TYR HA H 4.584 0.000 . 669 119 119 TYR HB2 H 2.827 0.000 . 670 119 119 TYR HB3 H 2.760 0.000 . 671 119 119 TYR CA C 54.702 0.000 . 672 119 119 TYR CB C 36.021 0.000 . 673 119 119 TYR N N 121.182 0.000 . 674 120 120 GLU H H 8.134 0.000 . 675 120 120 GLU HA H 4.195 0.000 . 676 120 120 GLU HB2 H 2.076 0.000 . 677 120 120 GLU HB3 H 1.808 0.000 . 678 120 120 GLU CA C 53.544 0.000 . 679 120 120 GLU CB C 27.888 0.000 . 680 120 120 GLU N N 121.955 0.000 . 681 123 123 GLY H H 8.428 0.000 . 682 123 123 GLY HA2 H 4.249 0.000 . 683 123 123 GLY HA3 H 3.846 0.000 . 684 123 123 GLY CA C 42.651 0.000 . 685 123 123 GLY N N 108.607 0.000 . 686 131 131 THR H H 7.304 0.000 . 687 131 131 THR HA H 4.262 0.000 . 688 131 131 THR CA C 64.822 0.000 . 689 131 131 THR CB C 65.565 0.000 . 690 131 131 THR CG2 C 20.049 0.000 . 691 131 131 THR N N 118.699 0.000 . 692 132 132 LYS H H 7.979 0.000 . 693 132 132 LYS HA H 4.477 0.000 . 694 132 132 LYS HB2 H 1.910 0.000 . 695 132 132 LYS HB3 H 1.714 0.000 . 696 132 132 LYS CA C 57.388 0.000 . 697 132 132 LYS CB C 29.713 0.000 . 698 132 132 LYS N N 120.844 0.000 . 699 133 133 GLU H H 7.765 0.000 . 700 133 133 GLU HA H 4.021 0.000 . 701 133 133 GLU HB2 H 2.049 0.000 . 702 133 133 GLU HB3 H 2.010 0.000 . 703 133 133 GLU CA C 57.179 0.000 . 704 133 133 GLU CB C 26.892 0.000 . 705 133 133 GLU CG C 34.543 0.000 . 706 133 133 GLU N N 119.455 0.000 . 707 137 137 LEU H H 8.738 0.000 . 708 137 137 LEU HA H 4.168 0.000 . 709 137 137 LEU HB2 H 1.906 0.000 . 710 137 137 LEU HB3 H 1.813 0.000 . 711 137 137 LEU CA C 55.000 0.000 . 712 137 137 LEU CB C 39.506 0.000 . 713 137 137 LEU N N 123.801 0.000 . 714 138 138 HIS H H 7.451 0.000 . 715 138 138 HIS HA H 4.691 0.000 . 716 138 138 HIS HB2 H 3.168 0.000 . 717 138 138 HIS HB3 H 3.027 0.000 . 718 138 138 HIS CA C 56.314 0.000 . 719 138 138 HIS CB C 25.995 0.000 . 720 138 138 HIS N N 113.879 0.000 . 721 139 139 GLY H H 8.347 0.000 . 722 139 139 GLY HA2 H 4.168 0.000 . 723 139 139 GLY HA3 H 3.967 0.000 . 724 139 139 GLY CA C 42.671 0.000 . 725 139 139 GLY N N 108.570 0.000 . 726 140 140 GLY H H 7.994 0.000 . 727 140 140 GLY HA2 H 4.208 0.000 . 728 140 140 GLY HA3 H 3.900 0.000 . 729 140 140 GLY CA C 42.074 0.000 . 730 140 140 GLY N N 105.767 0.000 . 731 141 141 ARG H H 9.230 0.000 . 732 141 141 ARG HA H 4.195 0.000 . 733 141 141 ARG HB2 H 1.894 0.000 . 734 141 141 ARG HB3 H 1.809 0.000 . 735 141 141 ARG CA C 52.164 0.000 . 736 141 141 ARG CB C 32.535 0.000 . 737 141 141 ARG CG C 24.777 0.000 . 738 141 141 ARG N N 116.571 0.000 . 739 142 142 ILE H H 8.903 0.000 . 740 142 142 ILE HA H 4.946 0.000 . 741 142 142 ILE HB H 1.955 0.000 . 742 142 142 ILE CA C 54.940 0.000 . 743 142 142 ILE CB C 39.838 0.000 . 744 142 142 ILE N N 119.678 0.000 . 745 143 143 TRP H H 9.115 0.000 . 746 143 143 TRP HA H 4.973 0.000 . 747 143 143 TRP HB2 H 3.377 0.000 . 748 143 143 TRP HB3 H 3.283 0.000 . 749 143 143 TRP CA C 54.636 0.000 . 750 143 143 TRP CB C 28.356 0.000 . 751 143 143 TRP N N 126.508 0.000 . 752 144 144 VAL H H 8.573 0.000 . 753 144 144 VAL CA C 56.105 0.000 . 754 144 144 VAL CB C 33.614 0.000 . 755 144 144 VAL N N 117.596 0.000 . 756 145 145 GLU H H 8.851 0.000 . 757 145 145 GLU HA H 4.316 0.000 . 758 145 145 GLU HB2 H 1.942 0.000 . 759 145 145 GLU HB3 H 1.909 0.000 . 760 145 145 GLU CA C 52.045 0.000 . 761 145 145 GLU CB C 29.879 0.000 . 762 145 145 GLU N N 125.664 0.000 . 763 147 147 GLU H H 7.964 0.000 . 764 147 147 GLU HA H 4.839 0.000 . 765 147 147 GLU HB2 H 1.801 0.000 . 766 147 147 GLU HB3 H 1.736 0.000 . 767 147 147 GLU CA C 52.343 0.000 . 768 147 147 GLU CB C 30.294 0.000 . 769 147 147 GLU CG C 32.993 0.000 . 770 147 147 GLU N N 124.692 0.000 . 771 148 148 VAL H H 8.862 0.000 . 772 148 148 VAL CA C 62.374 0.000 . 773 148 148 VAL CB C 28.468 0.000 . 774 148 148 VAL N N 128.217 0.000 . 775 149 149 GLY H H 8.685 0.000 . 776 149 149 GLY HA2 H 4.208 0.000 . 777 149 149 GLY HA3 H 3.752 0.000 . 778 149 149 GLY CA C 42.522 0.000 . 779 149 149 GLY N N 115.424 0.000 . 780 150 150 LYS H H 8.026 0.000 . 781 150 150 LYS HA H 4.517 0.000 . 782 150 150 LYS HB2 H 1.775 0.000 . 783 150 150 LYS HB3 H 1.572 0.000 . 784 150 150 LYS CA C 53.687 0.000 . 785 150 150 LYS CB C 31.705 0.000 . 786 150 150 LYS CG C 21.910 0.000 . 787 150 150 LYS CD C 25.862 0.000 . 788 150 150 LYS N N 121.655 0.000 . 789 151 151 GLY H H 7.291 0.000 . 790 151 151 GLY HA2 H 3.833 0.000 . 791 151 151 GLY CA C 41.626 0.000 . 792 151 151 GLY N N 104.146 0.000 . 793 152 152 SER H H 7.666 0.000 . 794 152 152 SER HA H 4.745 0.000 . 795 152 152 SER HB2 H 4.005 0.000 . 796 152 152 SER HB3 H 3.953 0.000 . 797 152 152 SER CA C 54.881 0.000 . 798 152 152 SER CB C 64.284 0.000 . 799 152 152 SER N N 114.425 0.000 . 800 153 153 ARG H H 8.909 0.000 . 801 153 153 ARG CA C 53.000 0.000 . 802 153 153 ARG CB C 31.124 0.000 . 803 153 153 ARG N N 121.654 0.000 . 804 154 154 PHE H H 8.826 0.000 . 805 154 154 PHE HA H 4.732 0.000 . 806 154 154 PHE HB2 H 2.827 0.000 . 807 154 154 PHE HB3 H 2.790 0.000 . 808 154 154 PHE CA C 54.672 0.000 . 809 154 154 PHE CB C 39.589 0.000 . 810 154 154 PHE N N 122.661 0.000 . 811 155 155 PHE H H 8.801 0.000 . 812 155 155 PHE HA H 4.664 0.000 . 813 155 155 PHE CA C 53.597 0.000 . 814 155 155 PHE CB C 36.187 0.000 . 815 155 155 PHE N N 121.327 0.000 . 816 156 156 VAL H H 9.153 0.000 . 817 156 156 VAL HA H 4.369 0.000 . 818 156 156 VAL HB H 1.902 0.000 . 819 156 156 VAL HG1 H 1.097 0.000 . 820 156 156 VAL HG2 H 1.030 0.000 . 821 156 156 VAL CA C 58.224 0.000 . 822 156 156 VAL CB C 31.622 0.000 . 823 156 156 VAL N N 120.301 0.000 . 824 157 157 TRP H H 9.382 0.000 . 825 157 157 TRP HA H 4.504 0.000 . 826 157 157 TRP HB2 H 3.431 0.000 . 827 157 157 TRP HB3 H 3.126 0.000 . 828 157 157 TRP CA C 53.448 0.000 . 829 157 157 TRP CB C 29.301 0.000 . 830 157 157 TRP N N 128.696 0.000 . 831 158 158 ILE H H 8.234 0.000 . 832 158 158 ILE HA H 4.235 0.000 . 833 158 158 ILE CA C 54.015 0.000 . 834 158 158 ILE CB C 39.105 0.000 . 835 158 158 ILE N N 123.326 0.000 . 836 160 160 LYS H H 8.311 0.000 . 837 160 160 LYS HA H 4.369 0.000 . 838 160 160 LYS HB2 H 1.607 0.000 . 839 160 160 LYS HB3 H 1.684 0.000 . 840 160 160 LYS CA C 55.448 0.000 . 841 160 160 LYS CB C 30.958 0.000 . 842 160 160 LYS CG C 23.382 0.000 . 843 160 160 LYS CD C 26.560 0.000 . 844 160 160 LYS N N 119.969 0.000 . 845 161 161 ASP H H 8.072 0.000 . 846 161 161 ASP HA H 4.638 0.000 . 847 161 161 ASP HB2 H 2.592 0.000 . 848 161 161 ASP HB3 H 2.525 0.000 . 849 161 161 ASP CA C 50.821 0.000 . 850 161 161 ASP CB C 39.672 0.000 . 851 161 161 ASP N N 118.302 0.000 . 852 162 162 ARG H H 8.537 0.000 . 853 162 162 ARG CA C 53.388 0.000 . 854 162 162 ARG CB C 27.888 0.000 . 855 162 162 ARG CG C 23.847 0.000 . 856 162 162 ARG CD C 40.511 0.000 . 857 162 162 ARG N N 121.011 0.000 . 858 163 163 ALA H H 8.335 0.000 . 859 163 163 ALA HA H 4.128 0.000 . 860 163 163 ALA HB H 1.298 0.000 . 861 163 163 ALA CA C 49.985 0.000 . 862 163 163 ALA CB C 16.435 0.000 . 863 163 163 ALA N N 125.868 0.000 . 864 164 164 GLY H H 8.311 0.000 . 865 164 164 GLY HA2 H 4.155 0.000 . 866 164 164 GLY HA3 H 3.806 0.000 . 867 164 164 GLY CA C 42.581 0.000 . 868 164 164 GLY N N 108.267 0.000 . 869 165 165 GLU H H 8.196 0.000 . 870 165 165 GLU HA H 4.168 0.000 . 871 165 165 GLU HB2 H 2.068 0.000 . 872 165 165 GLU HB3 H 1.821 0.000 . 873 165 165 GLU CA C 53.896 0.000 . 874 165 165 GLU CB C 27.639 0.000 . 875 165 165 GLU CG C 33.148 0.000 . 876 165 165 GLU N N 120.265 0.000 . 877 166 166 ASP H H 8.361 0.000 . 878 166 166 ASP HA H 4.638 0.000 . 879 166 166 ASP HB2 H 2.604 0.000 . 880 166 166 ASP HB3 H 2.533 0.000 . 881 166 166 ASP CA C 51.597 0.000 . 882 166 166 ASP CB C 38.261 0.000 . 883 166 166 ASP N N 120.720 0.000 . 884 167 167 ASN H H 8.289 0.000 . 885 167 167 ASN HA H 4.638 0.000 . 886 167 167 ASN HB2 H 2.653 0.000 . 887 167 167 ASN HB3 H 2.606 0.000 . 888 167 167 ASN CA C 50.375 0.000 . 889 167 167 ASN CB C 35.977 0.000 . 890 167 167 ASN N N 119.220 0.000 . 891 168 168 ARG H H 8.177 0.000 . 892 168 168 ARG HA H 4.235 0.000 . 893 168 168 ARG HB2 H 1.663 0.000 . 894 168 168 ARG HB3 H 1.563 0.000 . 895 168 168 ARG CA C 53.716 0.000 . 896 168 168 ARG CB C 27.805 0.000 . 897 168 168 ARG CG C 24.080 0.000 . 898 168 168 ARG CD C 40.589 0.000 . 899 168 168 ARG N N 121.173 0.000 . 900 169 169 GLN H H 8.386 0.000 . 901 169 169 GLN CA C 52.940 0.000 . 902 169 169 GLN CB C 26.643 0.000 . 903 169 169 GLN CG C 30.668 0.000 . 904 169 169 GLN N N 121.000 0.000 . 905 170 170 ASP H H 8.333 0.000 . 906 170 170 ASP HA H 4.705 0.000 . 907 170 170 ASP HB2 H 2.735 0.000 . 908 170 170 ASP HB3 H 2.532 0.000 . 909 170 170 ASP CA C 51.572 0.000 . 910 170 170 ASP CB C 38.344 0.000 . 911 170 170 ASP N N 121.733 0.000 . 912 171 171 ASN H H 7.895 0.000 . 913 171 171 ASN HA H 4.544 0.000 . 914 171 171 ASN CA C 52.045 0.000 . 915 171 171 ASN CB C 37.763 0.000 . 916 171 171 ASN N N 123.895 0.000 . stop_ save_