data_34447 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Bam_5920cDD 5919nDD docking domains ; _BMRB_accession_number 34447 _BMRB_flat_file_name bmr34447.str _Entry_type original _Submission_date 2019-11-08 _Accession_date 2019-11-08 _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 Risser F. . . 2 Chagot B. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 728 "13C chemical shifts" 504 "15N chemical shifts" 144 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-06 original BMRB . stop_ _Original_release_date 2020-07-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Understanding Intersubunit Interactions in the Enacyloxin Mixed cis-/trans-AT Polyketide Synthase ; _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 Risser F. . . 2 'Dos Santos-Morais' R. . . 3 Collin S. . . 4 Gruez A. . . 5 Chagot B. . . 6 Weissman K. J. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 'Beta-ketoacyl synthase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_1 $entity_1 unit_2 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 6734.480 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; GPGSYDAALPIDELSALLRQ EMGDDGGGSGGGSMQDIQQL LAKSLTEIKRLKAANQALEQ ARRE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 GLY 4 SER 5 TYR 6 ASP 7 ALA 8 ALA 9 LEU 10 PRO 11 ILE 12 ASP 13 GLU 14 LEU 15 SER 16 ALA 17 LEU 18 LEU 19 ARG 20 GLN 21 GLU 22 MET 23 GLY 24 ASP 25 ASP 26 GLY 27 GLY 28 GLY 29 SER 30 GLY 31 GLY 32 GLY 33 SER 34 MET 35 GLN 36 ASP 37 ILE 38 GLN 39 GLN 40 LEU 41 LEU 42 ALA 43 LYS 44 SER 45 LEU 46 THR 47 GLU 48 ILE 49 LYS 50 ARG 51 LEU 52 LYS 53 ALA 54 ALA 55 ASN 56 GLN 57 ALA 58 LEU 59 GLU 60 GLN 61 ALA 62 ARG 63 ARG 64 GLU 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 _Gene_mnemonic $entity_1 'Burkholderia ambifaria' 339670 Bacteria . Burkholderia ambifaria 'Bamb_5920 Bamb_5919' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . plasmid pBG102 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-100% 13C; U-100% 15N] protein, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Amber _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _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_1H-13C_NOESY_aromatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _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_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCACB_11 _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' 100 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1_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 1H-13C NOESY aromatic' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name unit_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 1 1 GLY HA2 H 3.974 0.000 . 2 1 1 GLY HA3 H 3.974 0.000 . 3 1 1 GLY CA C 43.394 0.000 . 4 2 2 PRO HA H 4.461 0.001 . 5 2 2 PRO HB2 H 2.302 0.001 . 6 2 2 PRO HB3 H 1.980 0.004 . 7 2 2 PRO HG2 H 2.024 0.001 . 8 2 2 PRO HG3 H 2.024 0.001 . 9 2 2 PRO HD2 H 3.579 0.002 . 10 2 2 PRO HD3 H 3.579 0.002 . 11 2 2 PRO CA C 63.426 0.040 . 12 2 2 PRO CB C 32.179 0.056 . 13 2 2 PRO CG C 27.111 0.028 . 14 2 2 PRO CD C 49.665 0.028 . 15 3 3 GLY H H 8.637 0.000 . 16 3 3 GLY HA2 H 3.950 0.000 . 17 3 3 GLY HA3 H 3.950 0.000 . 18 3 3 GLY C C 174.050 0.000 . 19 3 3 GLY CA C 45.242 0.000 . 20 3 3 GLY N N 110.094 0.000 . 21 4 4 SER H H 8.051 0.000 . 22 4 4 SER HA H 4.406 0.002 . 23 4 4 SER HB2 H 3.772 0.002 . 24 4 4 SER HB3 H 3.772 0.002 . 25 4 4 SER C C 174.047 0.000 . 26 4 4 SER CA C 58.232 0.027 . 27 4 4 SER CB C 63.859 0.048 . 28 4 4 SER N N 115.424 0.000 . 29 5 5 TYR H H 8.225 0.000 . 30 5 5 TYR HA H 4.562 0.001 . 31 5 5 TYR HB2 H 3.030 0.004 . 32 5 5 TYR HB3 H 2.895 0.002 . 33 5 5 TYR HD1 H 7.071 0.002 . 34 5 5 TYR HD2 H 7.071 0.002 . 35 5 5 TYR HE1 H 6.785 0.002 . 36 5 5 TYR HE2 H 6.785 0.002 . 37 5 5 TYR C C 175.271 0.000 . 38 5 5 TYR CA C 57.806 0.054 . 39 5 5 TYR CB C 38.760 0.051 . 40 5 5 TYR CD1 C 133.275 0.000 . 41 5 5 TYR CE1 C 118.160 0.000 . 42 5 5 TYR N N 121.906 0.000 . 43 6 6 ASP H H 8.134 0.000 . 44 6 6 ASP HA H 4.471 0.003 . 45 6 6 ASP HB2 H 2.630 0.004 . 46 6 6 ASP HB3 H 2.552 0.003 . 47 6 6 ASP C C 175.704 0.000 . 48 6 6 ASP CA C 54.371 0.064 . 49 6 6 ASP CB C 41.293 0.024 . 50 6 6 ASP N N 122.208 0.000 . 51 7 7 ALA H H 8.018 0.000 . 52 7 7 ALA HA H 4.161 0.002 . 53 7 7 ALA HB H 1.352 0.001 . 54 7 7 ALA C C 176.931 0.000 . 55 7 7 ALA CA C 52.662 0.060 . 56 7 7 ALA CB C 19.019 0.053 . 57 7 7 ALA N N 123.250 0.000 . 58 8 8 ALA H H 8.097 0.000 . 59 8 8 ALA HA H 4.306 0.002 . 60 8 8 ALA HB H 1.330 0.002 . 61 8 8 ALA C C 177.662 0.000 . 62 8 8 ALA CA C 51.910 0.031 . 63 8 8 ALA CB C 19.175 0.034 . 64 8 8 ALA N N 121.483 0.000 . 65 9 9 LEU H H 7.795 0.000 . 66 9 9 LEU HA H 4.498 0.004 . 67 9 9 LEU HB2 H 1.622 0.001 . 68 9 9 LEU HB3 H 1.397 0.003 . 69 9 9 LEU HG H 1.732 0.003 . 70 9 9 LEU HD1 H 0.886 0.003 . 71 9 9 LEU HD2 H 0.899 0.002 . 72 9 9 LEU C C 182.382 0.000 . 73 9 9 LEU CA C 53.353 0.052 . 74 9 9 LEU CB C 42.333 0.024 . 75 9 9 LEU CG C 27.039 0.074 . 76 9 9 LEU CD1 C 23.350 0.040 . 77 9 9 LEU CD2 C 25.571 0.077 . 78 9 9 LEU N N 122.612 0.000 . 79 10 10 PRO HA H 4.512 0.002 . 80 10 10 PRO HB2 H 2.423 0.003 . 81 10 10 PRO HB3 H 2.086 0.003 . 82 10 10 PRO HG2 H 2.086 0.002 . 83 10 10 PRO HG3 H 2.086 0.002 . 84 10 10 PRO HD2 H 3.613 0.003 . 85 10 10 PRO HD3 H 3.872 0.002 . 86 10 10 PRO CA C 62.565 0.038 . 87 10 10 PRO CB C 32.617 0.047 . 88 10 10 PRO CG C 28.091 0.067 . 89 10 10 PRO CD C 50.447 0.035 . 90 11 11 ILE H H 8.712 0.000 . 91 11 11 ILE HA H 3.703 0.006 . 92 11 11 ILE HB H 1.860 0.002 . 93 11 11 ILE HG12 H 1.624 0.003 . 94 11 11 ILE HG13 H 1.079 0.002 . 95 11 11 ILE HG2 H 0.864 0.001 . 96 11 11 ILE HD1 H 0.918 0.002 . 97 11 11 ILE C C 177.472 0.000 . 98 11 11 ILE CA C 65.179 0.049 . 99 11 11 ILE CB C 38.001 0.061 . 100 11 11 ILE CG1 C 29.937 0.027 . 101 11 11 ILE CG2 C 17.002 0.049 . 102 11 11 ILE CD1 C 13.610 0.036 . 103 11 11 ILE N N 120.751 0.000 . 104 12 12 ASP H H 8.874 0.004 . 105 12 12 ASP HA H 4.316 0.002 . 106 12 12 ASP HB2 H 2.696 0.003 . 107 12 12 ASP HB3 H 2.631 0.003 . 108 12 12 ASP C C 178.602 0.000 . 109 12 12 ASP CA C 57.321 0.033 . 110 12 12 ASP CB C 39.503 0.046 . 111 12 12 ASP N N 120.516 0.006 . 112 13 13 GLU H H 7.450 0.000 . 113 13 13 GLU HA H 4.198 0.002 . 114 13 13 GLU HB2 H 2.010 0.007 . 115 13 13 GLU HB3 H 2.068 0.002 . 116 13 13 GLU HG2 H 2.297 0.002 . 117 13 13 GLU HG3 H 2.240 0.002 . 118 13 13 GLU C C 178.803 0.000 . 119 13 13 GLU CA C 59.059 0.033 . 120 13 13 GLU CB C 30.013 0.036 . 121 13 13 GLU CG C 36.288 0.056 . 122 13 13 GLU N N 121.987 0.000 . 123 14 14 LEU H H 8.271 0.000 . 124 14 14 LEU HA H 3.960 0.001 . 125 14 14 LEU HB2 H 1.817 0.000 . 126 14 14 LEU HB3 H 1.363 0.000 . 127 14 14 LEU HG H 1.591 0.002 . 128 14 14 LEU HD1 H 0.886 0.001 . 129 14 14 LEU HD2 H 0.976 0.001 . 130 14 14 LEU C C 178.757 0.000 . 131 14 14 LEU CA C 58.155 0.020 . 132 14 14 LEU CB C 43.323 0.042 . 133 14 14 LEU CG C 27.145 0.011 . 134 14 14 LEU CD1 C 24.534 0.038 . 135 14 14 LEU CD2 C 26.307 0.031 . 136 14 14 LEU N N 120.036 0.003 . 137 15 15 SER H H 8.593 0.000 . 138 15 15 SER HA H 4.027 0.001 . 139 15 15 SER HB2 H 3.956 0.002 . 140 15 15 SER HB3 H 3.792 0.002 . 141 15 15 SER C C 178.766 0.000 . 142 15 15 SER CA C 62.164 0.029 . 143 15 15 SER CB C 62.538 0.023 . 144 15 15 SER N N 113.209 0.000 . 145 16 16 ALA H H 7.353 0.000 . 146 16 16 ALA HA H 4.092 0.002 . 147 16 16 ALA HB H 1.515 0.002 . 148 16 16 ALA C C 180.632 0.000 . 149 16 16 ALA CA C 55.377 0.031 . 150 16 16 ALA CB C 18.002 0.046 . 151 16 16 ALA N N 123.175 0.000 . 152 17 17 LEU H H 8.069 0.000 . 153 17 17 LEU HA H 4.060 0.004 . 154 17 17 LEU HB2 H 1.968 0.000 . 155 17 17 LEU HB3 H 1.450 0.000 . 156 17 17 LEU HG H 1.887 0.000 . 157 17 17 LEU HD1 H 0.871 0.000 . 158 17 17 LEU HD2 H 0.846 0.001 . 159 17 17 LEU C C 180.321 0.000 . 160 17 17 LEU CA C 57.879 0.057 . 161 17 17 LEU CB C 42.396 0.086 . 162 17 17 LEU CG C 26.732 0.000 . 163 17 17 LEU CD1 C 22.456 0.017 . 164 17 17 LEU CD2 C 25.771 0.010 . 165 17 17 LEU N N 119.068 0.000 . 166 18 18 LEU H H 8.506 0.000 . 167 18 18 LEU HA H 4.001 0.004 . 168 18 18 LEU HB2 H 1.835 0.003 . 169 18 18 LEU HB3 H 1.587 0.001 . 170 18 18 LEU HG H 1.587 0.001 . 171 18 18 LEU HD1 H 0.880 0.000 . 172 18 18 LEU HD2 H 0.901 0.000 . 173 18 18 LEU C C 178.369 0.000 . 174 18 18 LEU CA C 58.170 0.084 . 175 18 18 LEU CB C 42.475 0.057 . 176 18 18 LEU CG C 28.348 0.018 . 177 18 18 LEU CD1 C 25.071 0.000 . 178 18 18 LEU CD2 C 25.227 0.000 . 179 18 18 LEU N N 121.777 0.000 . 180 19 19 ARG H H 8.344 0.000 . 181 19 19 ARG HA H 3.853 0.003 . 182 19 19 ARG HB2 H 1.912 0.003 . 183 19 19 ARG HB3 H 1.912 0.003 . 184 19 19 ARG HG2 H 1.543 0.000 . 185 19 19 ARG HG3 H 1.543 0.000 . 186 19 19 ARG HD2 H 3.157 0.007 . 187 19 19 ARG HD3 H 3.098 0.003 . 188 19 19 ARG HE H 7.265 0.000 . 189 19 19 ARG C C 179.275 0.000 . 190 19 19 ARG CA C 60.708 0.043 . 191 19 19 ARG CB C 29.749 0.055 . 192 19 19 ARG CG C 29.558 0.030 . 193 19 19 ARG CD C 43.482 0.027 . 194 19 19 ARG N N 118.275 0.000 . 195 19 19 ARG NE N 84.892 0.000 . 196 20 20 GLN H H 8.010 0.000 . 197 20 20 GLN HA H 4.080 0.001 . 198 20 20 GLN HB2 H 2.186 0.000 . 199 20 20 GLN HB3 H 2.186 0.000 . 200 20 20 GLN HG2 H 2.473 0.001 . 201 20 20 GLN HG3 H 2.375 0.000 . 202 20 20 GLN HE21 H 7.441 0.000 . 203 20 20 GLN HE22 H 6.799 0.000 . 204 20 20 GLN C C 179.319 0.000 . 205 20 20 GLN CA C 58.758 0.132 . 206 20 20 GLN CB C 28.495 0.023 . 207 20 20 GLN CG C 34.074 0.039 . 208 20 20 GLN N N 118.174 0.000 . 209 20 20 GLN NE2 N 111.129 0.006 . 210 21 21 GLU H H 8.084 0.000 . 211 21 21 GLU HA H 3.945 0.003 . 212 21 21 GLU HB2 H 2.166 0.005 . 213 21 21 GLU HB3 H 2.042 0.008 . 214 21 21 GLU HG2 H 2.335 0.004 . 215 21 21 GLU HG3 H 2.028 0.004 . 216 21 21 GLU C C 177.722 0.000 . 217 21 21 GLU CA C 57.988 0.058 . 218 21 21 GLU CB C 29.811 0.070 . 219 21 21 GLU CG C 35.984 0.093 . 220 21 21 GLU N N 119.905 0.000 . 221 22 22 MET H H 7.670 0.000 . 222 22 22 MET HA H 4.439 0.004 . 223 22 22 MET HB2 H 2.107 0.003 . 224 22 22 MET HB3 H 2.107 0.003 . 225 22 22 MET HG2 H 2.393 0.003 . 226 22 22 MET HG3 H 2.681 0.003 . 227 22 22 MET HE H 1.937 0.000 . 228 22 22 MET C C 176.241 0.000 . 229 22 22 MET CA C 56.111 0.060 . 230 22 22 MET CB C 34.192 0.048 . 231 22 22 MET CG C 32.824 0.076 . 232 22 22 MET CE C 17.393 0.000 . 233 22 22 MET N N 114.152 0.000 . 234 23 23 GLY H H 7.777 0.000 . 235 23 23 GLY HA2 H 3.810 0.001 . 236 23 23 GLY HA3 H 4.060 0.003 . 237 23 23 GLY C C 173.854 0.000 . 238 23 23 GLY CA C 45.971 0.019 . 239 23 23 GLY N N 108.761 0.000 . 240 24 24 ASP H H 8.174 0.000 . 241 24 24 ASP HA H 4.674 0.003 . 242 24 24 ASP HB2 H 2.653 0.003 . 243 24 24 ASP HB3 H 2.440 0.003 . 244 24 24 ASP C C 175.685 0.000 . 245 24 24 ASP CA C 53.651 0.094 . 246 24 24 ASP CB C 42.273 0.059 . 247 24 24 ASP N N 120.477 0.000 . 248 25 25 ASP H H 8.387 0.000 . 249 25 25 ASP HA H 4.571 0.003 . 250 25 25 ASP HB2 H 2.717 0.007 . 251 25 25 ASP HB3 H 2.642 0.003 . 252 25 25 ASP C C 177.167 0.000 . 253 25 25 ASP CA C 54.076 0.075 . 254 25 25 ASP CB C 41.169 0.038 . 255 25 25 ASP N N 122.805 0.000 . 256 26 26 GLY H H 8.558 0.000 . 257 26 26 GLY HA2 H 3.939 0.000 . 258 26 26 GLY HA3 H 3.939 0.000 . 259 26 26 GLY C C 175.071 0.000 . 260 26 26 GLY CA C 45.699 0.000 . 261 26 26 GLY N N 109.384 0.000 . 262 27 27 GLY H H 8.390 0.000 . 263 27 27 GLY HA2 H 3.936 0.000 . 264 27 27 GLY HA3 H 3.936 0.000 . 265 27 27 GLY C C 174.850 0.000 . 266 27 27 GLY CA C 45.462 0.074 . 267 27 27 GLY N N 108.592 0.000 . 268 28 28 GLY H H 8.364 0.000 . 269 28 28 GLY HA2 H 3.984 0.000 . 270 28 28 GLY HA3 H 3.984 0.000 . 271 28 28 GLY C C 174.430 0.000 . 272 28 28 GLY CA C 45.282 0.020 . 273 28 28 GLY N N 108.836 0.000 . 274 29 29 SER H H 8.412 0.000 . 275 29 29 SER HA H 4.467 0.001 . 276 29 29 SER HB2 H 3.893 0.001 . 277 29 29 SER HB3 H 3.854 0.001 . 278 29 29 SER CA C 58.549 0.035 . 279 29 29 SER CB C 64.102 0.040 . 280 29 29 SER N N 115.763 0.000 . 281 30 30 GLY H H 8.605 0.000 . 282 30 30 GLY HA2 H 3.966 0.000 . 283 30 30 GLY HA3 H 3.966 0.000 . 284 30 30 GLY C C 174.804 0.000 . 285 30 30 GLY CA C 45.477 0.000 . 286 30 30 GLY N N 111.119 0.000 . 287 31 31 GLY H H 8.400 0.000 . 288 31 31 GLY HA2 H 3.949 0.002 . 289 31 31 GLY HA3 H 3.949 0.002 . 290 31 31 GLY CA C 45.542 0.052 . 291 31 31 GLY N N 109.044 0.000 . 292 32 32 GLY H H 8.632 0.000 . 293 32 32 GLY HA2 H 3.984 0.001 . 294 32 32 GLY HA3 H 3.984 0.001 . 295 32 32 GLY C C 174.365 0.000 . 296 32 32 GLY CA C 45.396 0.089 . 297 32 32 GLY N N 109.378 0.000 . 298 33 33 SER H H 8.371 0.000 . 299 33 33 SER HA H 4.502 0.002 . 300 33 33 SER HB2 H 3.981 0.002 . 301 33 33 SER HB3 H 4.145 0.002 . 302 33 33 SER C C 175.282 0.000 . 303 33 33 SER CA C 58.369 0.075 . 304 33 33 SER CB C 64.762 0.078 . 305 33 33 SER N N 116.076 0.000 . 306 34 34 MET H H 8.861 0.000 . 307 34 34 MET HA H 4.376 0.002 . 308 34 34 MET HB2 H 2.055 0.001 . 309 34 34 MET HB3 H 2.115 0.003 . 310 34 34 MET HG2 H 2.606 0.006 . 311 34 34 MET HG3 H 2.713 0.005 . 312 34 34 MET HE H 2.069 0.000 . 313 34 34 MET C C 177.950 0.000 . 314 34 34 MET CA C 57.273 0.063 . 315 34 34 MET CB C 31.343 0.043 . 316 34 34 MET CG C 32.331 0.022 . 317 34 34 MET CE C 16.889 0.000 . 318 34 34 MET N N 120.902 0.000 . 319 35 35 GLN H H 8.298 0.000 . 320 35 35 GLN HA H 4.176 0.002 . 321 35 35 GLN HB2 H 2.019 0.002 . 322 35 35 GLN HB3 H 2.019 0.002 . 323 35 35 GLN HG2 H 2.387 0.002 . 324 35 35 GLN HG3 H 2.387 0.002 . 325 35 35 GLN HE21 H 7.549 0.000 . 326 35 35 GLN HE22 H 6.859 0.000 . 327 35 35 GLN C C 177.687 0.000 . 328 35 35 GLN CA C 58.739 0.033 . 329 35 35 GLN CB C 28.391 0.109 . 330 35 35 GLN CG C 34.350 0.029 . 331 35 35 GLN N N 119.300 0.000 . 332 35 35 GLN NE2 N 112.097 0.005 . 333 36 36 ASP H H 7.812 0.000 . 334 36 36 ASP HA H 4.451 0.004 . 335 36 36 ASP HB2 H 2.818 0.004 . 336 36 36 ASP HB3 H 2.694 0.003 . 337 36 36 ASP C C 178.282 0.000 . 338 36 36 ASP CA C 56.642 0.065 . 339 36 36 ASP CB C 41.155 0.063 . 340 36 36 ASP N N 120.646 0.000 . 341 37 37 ILE H H 8.107 0.000 . 342 37 37 ILE HA H 3.680 0.002 . 343 37 37 ILE HB H 2.082 0.003 . 344 37 37 ILE HG12 H 1.214 0.004 . 345 37 37 ILE HG13 H 1.630 0.004 . 346 37 37 ILE HG2 H 0.881 0.001 . 347 37 37 ILE HD1 H 0.803 0.001 . 348 37 37 ILE C C 177.397 0.000 . 349 37 37 ILE CA C 64.199 0.038 . 350 37 37 ILE CB C 37.168 0.043 . 351 37 37 ILE CG1 C 28.936 0.040 . 352 37 37 ILE CG2 C 18.258 0.055 . 353 37 37 ILE CD1 C 12.266 0.054 . 354 37 37 ILE N N 121.104 0.000 . 355 38 38 GLN H H 8.489 0.000 . 356 38 38 GLN HA H 3.697 0.003 . 357 38 38 GLN HB2 H 2.394 0.003 . 358 38 38 GLN HB3 H 2.105 0.004 . 359 38 38 GLN HG2 H 2.265 0.001 . 360 38 38 GLN HG3 H 2.394 0.002 . 361 38 38 GLN HE21 H 7.572 0.000 . 362 38 38 GLN HE22 H 6.733 0.000 . 363 38 38 GLN C C 177.785 0.000 . 364 38 38 GLN CA C 60.562 0.068 . 365 38 38 GLN CB C 28.376 0.086 . 366 38 38 GLN CG C 34.200 0.040 . 367 38 38 GLN N N 120.595 0.000 . 368 38 38 GLN NE2 N 111.722 0.011 . 369 39 39 GLN H H 7.885 0.000 . 370 39 39 GLN HA H 4.011 0.004 . 371 39 39 GLN HB2 H 2.136 0.003 . 372 39 39 GLN HB3 H 2.205 0.001 . 373 39 39 GLN HG2 H 2.577 0.003 . 374 39 39 GLN HG3 H 2.396 0.004 . 375 39 39 GLN HE21 H 7.540 0.000 . 376 39 39 GLN HE22 H 6.900 0.000 . 377 39 39 GLN C C 178.636 0.000 . 378 39 39 GLN CA C 58.978 0.017 . 379 39 39 GLN CB C 28.379 0.087 . 380 39 39 GLN CG C 34.225 0.031 . 381 39 39 GLN N N 116.863 0.000 . 382 39 39 GLN NE2 N 111.981 0.004 . 383 40 40 LEU H H 8.167 0.000 . 384 40 40 LEU HA H 4.074 0.006 . 385 40 40 LEU HB2 H 1.803 0.004 . 386 40 40 LEU HB3 H 1.671 0.001 . 387 40 40 LEU HG H 1.610 0.000 . 388 40 40 LEU HD1 H 0.873 0.001 . 389 40 40 LEU HD2 H 0.905 0.001 . 390 40 40 LEU C C 180.571 0.000 . 391 40 40 LEU CA C 57.851 0.094 . 392 40 40 LEU CB C 42.378 0.024 . 393 40 40 LEU CG C 26.961 0.000 . 394 40 40 LEU CD1 C 24.562 0.000 . 395 40 40 LEU CD2 C 25.496 0.042 . 396 40 40 LEU N N 121.259 0.000 . 397 41 41 LEU H H 8.765 0.000 . 398 41 41 LEU HA H 3.947 0.002 . 399 41 41 LEU HB2 H 2.087 0.004 . 400 41 41 LEU HB3 H 1.217 0.004 . 401 41 41 LEU HG H 1.877 0.002 . 402 41 41 LEU HD1 H 0.689 0.002 . 403 41 41 LEU HD2 H 0.800 0.002 . 404 41 41 LEU C C 178.336 0.000 . 405 41 41 LEU CA C 58.047 0.067 . 406 41 41 LEU CB C 42.316 0.028 . 407 41 41 LEU CG C 26.858 0.076 . 408 41 41 LEU CD1 C 22.899 0.073 . 409 41 41 LEU CD2 C 27.181 0.048 . 410 41 41 LEU N N 121.588 0.000 . 411 42 42 ALA H H 8.165 0.001 . 412 42 42 ALA HA H 4.030 0.002 . 413 42 42 ALA HB H 1.538 0.000 . 414 42 42 ALA C C 180.632 0.000 . 415 42 42 ALA CA C 55.648 0.032 . 416 42 42 ALA CB C 17.941 0.042 . 417 42 42 ALA N N 121.537 0.000 . 418 43 43 LYS H H 8.534 0.000 . 419 43 43 LYS HA H 4.096 0.004 . 420 43 43 LYS HB2 H 1.932 0.001 . 421 43 43 LYS HB3 H 1.932 0.001 . 422 43 43 LYS HG2 H 1.539 0.002 . 423 43 43 LYS HG3 H 1.677 0.003 . 424 43 43 LYS HD2 H 1.666 0.000 . 425 43 43 LYS HD3 H 1.666 0.000 . 426 43 43 LYS HE2 H 2.961 0.001 . 427 43 43 LYS HE3 H 2.961 0.001 . 428 43 43 LYS C C 179.414 0.000 . 429 43 43 LYS CA C 59.479 0.044 . 430 43 43 LYS CB C 32.504 0.101 . 431 43 43 LYS CG C 25.833 0.038 . 432 43 43 LYS CD C 29.446 0.028 . 433 43 43 LYS CE C 42.107 0.036 . 434 43 43 LYS N N 119.230 0.000 . 435 44 44 SER H H 8.379 0.000 . 436 44 44 SER HA H 4.205 0.006 . 437 44 44 SER HB2 H 3.696 0.002 . 438 44 44 SER HB3 H 4.165 0.002 . 439 44 44 SER CA C 63.225 0.043 . 440 44 44 SER CB C 63.169 0.021 . 441 44 44 SER N N 117.510 0.000 . 442 45 45 LEU H H 8.051 0.000 . 443 45 45 LEU HA H 3.967 0.002 . 444 45 45 LEU HB2 H 2.110 0.000 . 445 45 45 LEU HB3 H 1.427 0.006 . 446 45 45 LEU HG H 1.497 0.002 . 447 45 45 LEU HD1 H 0.850 0.002 . 448 45 45 LEU HD2 H 0.858 0.002 . 449 45 45 LEU C C 177.851 0.000 . 450 45 45 LEU CA C 58.519 0.039 . 451 45 45 LEU CB C 41.538 0.022 . 452 45 45 LEU CG C 27.057 0.046 . 453 45 45 LEU CD1 C 26.950 0.032 . 454 45 45 LEU CD2 C 23.337 0.037 . 455 45 45 LEU N N 122.413 0.000 . 456 46 46 THR H H 7.975 0.000 . 457 46 46 THR HA H 3.813 0.002 . 458 46 46 THR HB H 4.354 0.002 . 459 46 46 THR HG2 H 1.326 0.000 . 460 46 46 THR C C 176.719 0.000 . 461 46 46 THR CA C 66.901 0.062 . 462 46 46 THR CB C 68.910 0.044 . 463 46 46 THR CG2 C 21.953 0.017 . 464 46 46 THR N N 114.483 0.000 . 465 47 47 GLU H H 8.439 0.000 . 466 47 47 GLU HA H 4.575 0.003 . 467 47 47 GLU HB2 H 2.184 0.000 . 468 47 47 GLU HB3 H 1.991 0.000 . 469 47 47 GLU HG2 H 2.291 0.004 . 470 47 47 GLU HG3 H 2.291 0.004 . 471 47 47 GLU C C 178.443 0.000 . 472 47 47 GLU CA C 58.677 0.042 . 473 47 47 GLU CB C 29.682 0.060 . 474 47 47 GLU CG C 34.560 0.040 . 475 47 47 GLU N N 123.956 0.000 . 476 48 48 ILE H H 8.699 0.000 . 477 48 48 ILE HA H 3.541 0.002 . 478 48 48 ILE HB H 1.890 0.000 . 479 48 48 ILE HG12 H 1.956 0.004 . 480 48 48 ILE HG13 H 0.755 0.005 . 481 48 48 ILE HG2 H 0.859 0.001 . 482 48 48 ILE HD1 H 0.866 0.003 . 483 48 48 ILE C C 177.950 0.000 . 484 48 48 ILE CA C 66.701 0.044 . 485 48 48 ILE CB C 38.158 0.060 . 486 48 48 ILE CG1 C 31.768 0.037 . 487 48 48 ILE CG2 C 17.131 0.036 . 488 48 48 ILE CD1 C 13.639 0.040 . 489 48 48 ILE N N 120.808 0.000 . 490 49 49 LYS H H 8.139 0.000 . 491 49 49 LYS HA H 3.834 0.002 . 492 49 49 LYS HB2 H 1.859 0.005 . 493 49 49 LYS HB3 H 1.859 0.005 . 494 49 49 LYS HG2 H 1.380 0.004 . 495 49 49 LYS HG3 H 1.703 0.003 . 496 49 49 LYS HD2 H 1.648 0.000 . 497 49 49 LYS HD3 H 1.648 0.000 . 498 49 49 LYS HE2 H 2.843 0.001 . 499 49 49 LYS HE3 H 2.978 0.006 . 500 49 49 LYS C C 179.821 0.000 . 501 49 49 LYS CA C 60.913 0.080 . 502 49 49 LYS CB C 32.227 0.138 . 503 49 49 LYS CG C 25.872 0.054 . 504 49 49 LYS CD C 29.655 0.078 . 505 49 49 LYS CE C 41.603 0.086 . 506 49 49 LYS N N 117.459 0.000 . 507 50 50 ARG H H 8.415 0.000 . 508 50 50 ARG HA H 4.045 0.004 . 509 50 50 ARG HB2 H 2.107 0.002 . 510 50 50 ARG HB3 H 1.961 0.000 . 511 50 50 ARG HG2 H 1.691 0.004 . 512 50 50 ARG HG3 H 1.446 0.002 . 513 50 50 ARG HD2 H 3.369 0.002 . 514 50 50 ARG HD3 H 3.026 0.001 . 515 50 50 ARG HE H 8.190 0.000 . 516 50 50 ARG C C 180.014 0.000 . 517 50 50 ARG CA C 59.693 0.062 . 518 50 50 ARG CB C 30.616 0.061 . 519 50 50 ARG CG C 27.363 0.058 . 520 50 50 ARG CD C 42.908 0.029 . 521 50 50 ARG N N 121.819 0.000 . 522 50 50 ARG NE N 82.522 0.000 . 523 51 51 LEU H H 8.807 0.000 . 524 51 51 LEU HA H 3.947 0.004 . 525 51 51 LEU HB2 H 2.083 0.006 . 526 51 51 LEU HB3 H 1.299 0.010 . 527 51 51 LEU HG H 1.769 0.002 . 528 51 51 LEU HD1 H 0.804 0.001 . 529 51 51 LEU HD2 H 1.015 0.003 . 530 51 51 LEU C C 179.624 0.000 . 531 51 51 LEU CA C 57.989 0.027 . 532 51 51 LEU CB C 44.079 0.040 . 533 51 51 LEU CG C 27.843 0.024 . 534 51 51 LEU CD1 C 23.390 0.031 . 535 51 51 LEU CD2 C 27.823 0.038 . 536 51 51 LEU N N 121.931 0.000 . 537 52 52 LYS H H 8.716 0.000 . 538 52 52 LYS HA H 3.967 0.004 . 539 52 52 LYS HB2 H 1.894 0.013 . 540 52 52 LYS HB3 H 1.861 0.000 . 541 52 52 LYS HG2 H 1.382 0.004 . 542 52 52 LYS HG3 H 1.907 0.003 . 543 52 52 LYS HD2 H 1.774 0.000 . 544 52 52 LYS HD3 H 1.665 0.000 . 545 52 52 LYS HE2 H 3.015 0.000 . 546 52 52 LYS HE3 H 2.865 0.000 . 547 52 52 LYS C C 179.509 0.000 . 548 52 52 LYS CA C 60.640 0.071 . 549 52 52 LYS CB C 32.647 0.047 . 550 52 52 LYS CG C 27.202 0.085 . 551 52 52 LYS CD C 30.023 0.001 . 552 52 52 LYS CE C 42.145 0.011 . 553 52 52 LYS N N 120.018 0.000 . 554 53 53 ALA H H 7.908 0.000 . 555 53 53 ALA HA H 4.218 0.001 . 556 53 53 ALA HB H 1.516 0.000 . 557 53 53 ALA C C 180.810 0.000 . 558 53 53 ALA CA C 55.091 0.035 . 559 53 53 ALA CB C 17.623 0.089 . 560 53 53 ALA N N 122.047 0.000 . 561 54 54 ALA H H 8.246 0.000 . 562 54 54 ALA HA H 4.186 0.005 . 563 54 54 ALA HB H 1.476 0.001 . 564 54 54 ALA C C 180.008 0.000 . 565 54 54 ALA CA C 54.860 0.077 . 566 54 54 ALA CB C 17.619 0.050 . 567 54 54 ALA N N 122.707 0.000 . 568 55 55 ASN H H 8.529 0.000 . 569 55 55 ASN HA H 4.335 0.005 . 570 55 55 ASN HB2 H 3.218 0.004 . 571 55 55 ASN HB3 H 2.753 0.004 . 572 55 55 ASN HD21 H 7.724 0.000 . 573 55 55 ASN HD22 H 6.773 0.000 . 574 55 55 ASN C C 177.225 0.000 . 575 55 55 ASN CA C 57.078 0.030 . 576 55 55 ASN CB C 38.814 0.050 . 577 55 55 ASN N N 119.221 0.000 . 578 55 55 ASN ND2 N 106.320 0.006 . 579 56 56 GLN H H 8.160 0.000 . 580 56 56 GLN HA H 4.083 0.003 . 581 56 56 GLN HB2 H 2.132 0.004 . 582 56 56 GLN HB3 H 2.206 0.003 . 583 56 56 GLN HG2 H 2.395 0.005 . 584 56 56 GLN HG3 H 2.533 0.001 . 585 56 56 GLN HE21 H 7.486 0.000 . 586 56 56 GLN HE22 H 6.876 0.000 . 587 56 56 GLN C C 178.433 0.000 . 588 56 56 GLN CA C 58.904 0.082 . 589 56 56 GLN CB C 28.416 0.054 . 590 56 56 GLN CG C 34.066 0.015 . 591 56 56 GLN N N 119.026 0.000 . 592 56 56 GLN NE2 N 111.634 0.005 . 593 57 57 ALA H H 7.743 0.002 . 594 57 57 ALA HA H 4.171 0.000 . 595 57 57 ALA HB H 1.505 0.002 . 596 57 57 ALA C C 180.907 0.000 . 597 57 57 ALA CA C 54.991 0.033 . 598 57 57 ALA CB C 17.846 0.074 . 599 57 57 ALA N N 121.024 0.004 . 600 58 58 LEU H H 7.919 0.000 . 601 58 58 LEU HA H 4.116 0.001 . 602 58 58 LEU HB2 H 2.050 0.002 . 603 58 58 LEU HB3 H 1.393 0.001 . 604 58 58 LEU HG H 1.806 0.003 . 605 58 58 LEU HD1 H 0.851 0.004 . 606 58 58 LEU HD2 H 0.932 0.003 . 607 58 58 LEU C C 179.599 0.000 . 608 58 58 LEU CA C 57.477 0.040 . 609 58 58 LEU CB C 43.620 0.030 . 610 58 58 LEU CG C 27.439 0.058 . 611 58 58 LEU CD1 C 23.277 0.040 . 612 58 58 LEU CD2 C 26.091 0.062 . 613 58 58 LEU N N 119.553 0.000 . 614 59 59 GLU H H 8.336 0.000 . 615 59 59 GLU HA H 4.053 0.003 . 616 59 59 GLU HB2 H 2.109 0.006 . 617 59 59 GLU HB3 H 2.049 0.003 . 618 59 59 GLU HG2 H 2.404 0.002 . 619 59 59 GLU HG3 H 2.222 0.005 . 620 59 59 GLU C C 178.980 0.000 . 621 59 59 GLU CA C 59.149 0.030 . 622 59 59 GLU CB C 29.840 0.061 . 623 59 59 GLU CG C 36.474 0.097 . 624 59 59 GLU N N 120.014 0.000 . 625 60 60 GLN H H 8.013 0.000 . 626 60 60 GLN HA H 4.127 0.002 . 627 60 60 GLN HB2 H 2.142 0.003 . 628 60 60 GLN HB3 H 2.142 0.003 . 629 60 60 GLN HG2 H 2.466 0.002 . 630 60 60 GLN HG3 H 2.514 0.002 . 631 60 60 GLN HE21 H 7.565 0.000 . 632 60 60 GLN HE22 H 6.857 0.000 . 633 60 60 GLN C C 176.961 0.000 . 634 60 60 GLN CA C 57.332 0.077 . 635 60 60 GLN CB C 28.528 0.071 . 636 60 60 GLN CG C 33.976 0.047 . 637 60 60 GLN N N 117.684 0.009 . 638 60 60 GLN NE2 N 112.189 0.021 . 639 61 61 ALA H H 7.658 0.002 . 640 61 61 ALA HA H 4.290 0.001 . 641 61 61 ALA HB H 1.480 0.001 . 642 61 61 ALA C C 178.037 0.000 . 643 61 61 ALA CA C 53.112 0.046 . 644 61 61 ALA CB C 18.773 0.052 . 645 61 61 ALA N N 121.623 0.000 . 646 62 62 ARG H H 7.741 0.000 . 647 62 62 ARG HA H 4.319 0.003 . 648 62 62 ARG HB2 H 1.925 0.004 . 649 62 62 ARG HB3 H 1.862 0.007 . 650 62 62 ARG HG2 H 1.709 0.006 . 651 62 62 ARG HG3 H 1.709 0.006 . 652 62 62 ARG HD2 H 3.213 0.003 . 653 62 62 ARG HD3 H 3.213 0.003 . 654 62 62 ARG HE H 7.319 0.000 . 655 62 62 ARG C C 176.299 0.000 . 656 62 62 ARG CA C 56.441 0.095 . 657 62 62 ARG CB C 30.677 0.036 . 658 62 62 ARG CG C 26.964 0.051 . 659 62 62 ARG CD C 43.480 0.058 . 660 62 62 ARG N N 118.438 0.000 . 661 62 62 ARG NE N 84.523 0.000 . 662 63 63 ARG H H 8.110 0.000 . 663 63 63 ARG HA H 4.389 0.001 . 664 63 63 ARG HB2 H 1.926 0.003 . 665 63 63 ARG HB3 H 1.811 0.004 . 666 63 63 ARG HG2 H 1.712 0.002 . 667 63 63 ARG HG3 H 1.684 0.003 . 668 63 63 ARG HD2 H 3.216 0.001 . 669 63 63 ARG HD3 H 3.216 0.001 . 670 63 63 ARG HE H 7.264 0.000 . 671 63 63 ARG C C 175.379 0.000 . 672 63 63 ARG CA C 56.149 0.035 . 673 63 63 ARG CB C 30.952 0.040 . 674 63 63 ARG CG C 27.187 0.053 . 675 63 63 ARG CD C 43.497 0.032 . 676 63 63 ARG N N 122.186 0.000 . 677 63 63 ARG NE N 84.958 0.000 . 678 64 64 GLU H H 7.938 0.001 . 679 64 64 GLU HA H 4.122 0.001 . 680 64 64 GLU HB2 H 2.052 0.001 . 681 64 64 GLU HB3 H 1.906 0.003 . 682 64 64 GLU HG2 H 2.226 0.001 . 683 64 64 GLU HG3 H 2.226 0.001 . 684 64 64 GLU C C 181.074 0.000 . 685 64 64 GLU CA C 58.051 0.036 . 686 64 64 GLU CB C 31.135 0.068 . 687 64 64 GLU CG C 36.617 0.030 . 688 64 64 GLU N N 126.946 0.014 . stop_ save_ save_assigned_chemical_shifts_1_2 _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 1H-13C NOESY aromatic' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name unit_2 _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 1 101 1 GLY HA2 H 3.974 0.000 . 2 101 1 GLY HA3 H 3.974 0.000 . 3 101 1 GLY CA C 43.394 0.000 . 4 102 2 PRO HA H 4.461 0.001 . 5 102 2 PRO HB2 H 2.302 0.001 . 6 102 2 PRO HB3 H 1.980 0.004 . 7 102 2 PRO HG2 H 2.024 0.001 . 8 102 2 PRO HG3 H 2.024 0.001 . 9 102 2 PRO HD2 H 3.579 0.002 . 10 102 2 PRO HD3 H 3.579 0.002 . 11 102 2 PRO CA C 63.426 0.040 . 12 102 2 PRO CB C 32.179 0.056 . 13 102 2 PRO CG C 27.111 0.028 . 14 102 2 PRO CD C 49.665 0.028 . 15 103 3 GLY H H 8.637 0.000 . 16 103 3 GLY HA2 H 3.950 0.000 . 17 103 3 GLY HA3 H 3.950 0.000 . 18 103 3 GLY C C 174.050 0.000 . 19 103 3 GLY CA C 45.242 0.000 . 20 103 3 GLY N N 110.094 0.000 . 21 104 4 SER H H 8.051 0.000 . 22 104 4 SER HA H 4.406 0.002 . 23 104 4 SER HB2 H 3.772 0.002 . 24 104 4 SER HB3 H 3.772 0.002 . 25 104 4 SER C C 174.047 0.000 . 26 104 4 SER CA C 58.232 0.027 . 27 104 4 SER CB C 63.859 0.048 . 28 104 4 SER N N 115.424 0.000 . 29 105 5 TYR H H 8.225 0.000 . 30 105 5 TYR HA H 4.562 0.001 . 31 105 5 TYR HB2 H 3.030 0.004 . 32 105 5 TYR HB3 H 2.895 0.002 . 33 105 5 TYR HD1 H 7.071 0.002 . 34 105 5 TYR HD2 H 7.071 0.002 . 35 105 5 TYR HE1 H 6.785 0.002 . 36 105 5 TYR HE2 H 6.785 0.002 . 37 105 5 TYR C C 175.271 0.000 . 38 105 5 TYR CA C 57.806 0.054 . 39 105 5 TYR CB C 38.760 0.051 . 40 105 5 TYR CD1 C 133.275 0.000 . 41 105 5 TYR CE1 C 118.160 0.000 . 42 105 5 TYR N N 121.906 0.000 . 43 106 6 ASP H H 8.134 0.000 . 44 106 6 ASP HA H 4.471 0.003 . 45 106 6 ASP HB2 H 2.630 0.004 . 46 106 6 ASP HB3 H 2.552 0.003 . 47 106 6 ASP C C 175.704 0.000 . 48 106 6 ASP CA C 54.371 0.064 . 49 106 6 ASP CB C 41.293 0.024 . 50 106 6 ASP N N 122.208 0.000 . 51 107 7 ALA H H 8.018 0.000 . 52 107 7 ALA HA H 4.161 0.002 . 53 107 7 ALA HB H 1.352 0.001 . 54 107 7 ALA C C 176.931 0.000 . 55 107 7 ALA CA C 52.662 0.060 . 56 107 7 ALA CB C 19.019 0.053 . 57 107 7 ALA N N 123.250 0.000 . 58 108 8 ALA H H 8.097 0.000 . 59 108 8 ALA HA H 4.306 0.002 . 60 108 8 ALA HB H 1.330 0.002 . 61 108 8 ALA C C 177.662 0.000 . 62 108 8 ALA CA C 51.910 0.031 . 63 108 8 ALA CB C 19.175 0.034 . 64 108 8 ALA N N 121.483 0.000 . 65 109 9 LEU H H 7.795 0.000 . 66 109 9 LEU HA H 4.498 0.004 . 67 109 9 LEU HB2 H 1.622 0.001 . 68 109 9 LEU HB3 H 1.397 0.003 . 69 109 9 LEU HG H 1.732 0.003 . 70 109 9 LEU HD1 H 0.886 0.003 . 71 109 9 LEU HD2 H 0.899 0.002 . 72 109 9 LEU C C 182.382 0.000 . 73 109 9 LEU CA C 53.353 0.052 . 74 109 9 LEU CB C 42.333 0.024 . 75 109 9 LEU CG C 27.039 0.074 . 76 109 9 LEU CD1 C 23.350 0.040 . 77 109 9 LEU CD2 C 25.571 0.077 . 78 109 9 LEU N N 122.612 0.000 . 79 110 10 PRO HA H 4.512 0.002 . 80 110 10 PRO HB2 H 2.423 0.003 . 81 110 10 PRO HB3 H 2.086 0.003 . 82 110 10 PRO HG2 H 2.086 0.002 . 83 110 10 PRO HG3 H 2.086 0.002 . 84 110 10 PRO HD2 H 3.613 0.003 . 85 110 10 PRO HD3 H 3.872 0.002 . 86 110 10 PRO CA C 62.565 0.038 . 87 110 10 PRO CB C 32.617 0.047 . 88 110 10 PRO CG C 28.091 0.067 . 89 110 10 PRO CD C 50.447 0.035 . 90 111 11 ILE H H 8.712 0.000 . 91 111 11 ILE HA H 3.703 0.006 . 92 111 11 ILE HB H 1.860 0.002 . 93 111 11 ILE HG12 H 1.624 0.003 . 94 111 11 ILE HG13 H 1.079 0.002 . 95 111 11 ILE HG2 H 0.864 0.001 . 96 111 11 ILE HD1 H 0.918 0.002 . 97 111 11 ILE C C 177.472 0.000 . 98 111 11 ILE CA C 65.179 0.049 . 99 111 11 ILE CB C 38.001 0.061 . 100 111 11 ILE CG1 C 29.937 0.027 . 101 111 11 ILE CG2 C 17.002 0.049 . 102 111 11 ILE CD1 C 13.610 0.036 . 103 111 11 ILE N N 120.751 0.000 . 104 112 12 ASP H H 8.874 0.004 . 105 112 12 ASP HA H 4.316 0.002 . 106 112 12 ASP HB2 H 2.696 0.003 . 107 112 12 ASP HB3 H 2.631 0.003 . 108 112 12 ASP C C 178.602 0.000 . 109 112 12 ASP CA C 57.321 0.033 . 110 112 12 ASP CB C 39.503 0.046 . 111 112 12 ASP N N 120.516 0.006 . 112 113 13 GLU H H 7.450 0.000 . 113 113 13 GLU HA H 4.198 0.002 . 114 113 13 GLU HB2 H 2.010 0.007 . 115 113 13 GLU HB3 H 2.068 0.002 . 116 113 13 GLU HG2 H 2.297 0.002 . 117 113 13 GLU HG3 H 2.240 0.002 . 118 113 13 GLU C C 178.803 0.000 . 119 113 13 GLU CA C 59.059 0.033 . 120 113 13 GLU CB C 30.013 0.036 . 121 113 13 GLU CG C 36.288 0.056 . 122 113 13 GLU N N 121.987 0.000 . 123 114 14 LEU H H 8.271 0.000 . 124 114 14 LEU HA H 3.960 0.001 . 125 114 14 LEU HB2 H 1.817 0.000 . 126 114 14 LEU HB3 H 1.363 0.000 . 127 114 14 LEU HG H 1.591 0.002 . 128 114 14 LEU HD1 H 0.886 0.001 . 129 114 14 LEU HD2 H 0.976 0.001 . 130 114 14 LEU C C 178.757 0.000 . 131 114 14 LEU CA C 58.155 0.020 . 132 114 14 LEU CB C 43.323 0.042 . 133 114 14 LEU CG C 27.145 0.011 . 134 114 14 LEU CD1 C 24.534 0.038 . 135 114 14 LEU CD2 C 26.307 0.031 . 136 114 14 LEU N N 120.036 0.003 . 137 115 15 SER H H 8.593 0.000 . 138 115 15 SER HA H 4.027 0.001 . 139 115 15 SER HB2 H 3.956 0.002 . 140 115 15 SER HB3 H 3.792 0.002 . 141 115 15 SER C C 178.766 0.000 . 142 115 15 SER CA C 62.164 0.029 . 143 115 15 SER CB C 62.538 0.023 . 144 115 15 SER N N 113.209 0.000 . 145 116 16 ALA H H 7.353 0.000 . 146 116 16 ALA HA H 4.092 0.002 . 147 116 16 ALA HB H 1.515 0.002 . 148 116 16 ALA C C 180.632 0.000 . 149 116 16 ALA CA C 55.377 0.031 . 150 116 16 ALA CB C 18.002 0.046 . 151 116 16 ALA N N 123.175 0.000 . 152 117 17 LEU H H 8.069 0.000 . 153 117 17 LEU HA H 4.060 0.004 . 154 117 17 LEU HB2 H 1.968 0.000 . 155 117 17 LEU HB3 H 1.450 0.000 . 156 117 17 LEU HG H 1.887 0.000 . 157 117 17 LEU HD1 H 0.871 0.000 . 158 117 17 LEU HD2 H 0.846 0.001 . 159 117 17 LEU C C 180.321 0.000 . 160 117 17 LEU CA C 57.879 0.057 . 161 117 17 LEU CB C 42.396 0.086 . 162 117 17 LEU CG C 26.732 0.000 . 163 117 17 LEU CD1 C 22.456 0.017 . 164 117 17 LEU CD2 C 25.771 0.010 . 165 117 17 LEU N N 119.068 0.000 . 166 118 18 LEU H H 8.506 0.000 . 167 118 18 LEU HA H 4.001 0.004 . 168 118 18 LEU HB2 H 1.835 0.003 . 169 118 18 LEU HB3 H 1.587 0.001 . 170 118 18 LEU HG H 1.587 0.001 . 171 118 18 LEU HD1 H 0.880 0.000 . 172 118 18 LEU HD2 H 0.901 0.000 . 173 118 18 LEU C C 178.369 0.000 . 174 118 18 LEU CA C 58.170 0.084 . 175 118 18 LEU CB C 42.475 0.057 . 176 118 18 LEU CG C 28.348 0.018 . 177 118 18 LEU CD1 C 25.071 0.000 . 178 118 18 LEU CD2 C 25.227 0.000 . 179 118 18 LEU N N 121.777 0.000 . 180 119 19 ARG H H 8.344 0.000 . 181 119 19 ARG HA H 3.853 0.003 . 182 119 19 ARG HB2 H 1.912 0.003 . 183 119 19 ARG HB3 H 1.912 0.003 . 184 119 19 ARG HG2 H 1.543 0.000 . 185 119 19 ARG HG3 H 1.543 0.000 . 186 119 19 ARG HD2 H 3.157 0.007 . 187 119 19 ARG HD3 H 3.098 0.003 . 188 119 19 ARG HE H 7.265 0.000 . 189 119 19 ARG C C 179.275 0.000 . 190 119 19 ARG CA C 60.708 0.043 . 191 119 19 ARG CB C 29.749 0.055 . 192 119 19 ARG CG C 29.558 0.030 . 193 119 19 ARG CD C 43.482 0.027 . 194 119 19 ARG N N 118.275 0.000 . 195 119 19 ARG NE N 84.892 0.000 . 196 120 20 GLN H H 8.010 0.000 . 197 120 20 GLN HA H 4.080 0.001 . 198 120 20 GLN HB2 H 2.186 0.000 . 199 120 20 GLN HB3 H 2.186 0.000 . 200 120 20 GLN HG2 H 2.473 0.001 . 201 120 20 GLN HG3 H 2.375 0.000 . 202 120 20 GLN HE21 H 7.441 0.000 . 203 120 20 GLN HE22 H 6.799 0.000 . 204 120 20 GLN C C 179.319 0.000 . 205 120 20 GLN CA C 58.758 0.132 . 206 120 20 GLN CB C 28.495 0.023 . 207 120 20 GLN CG C 34.074 0.039 . 208 120 20 GLN N N 118.174 0.000 . 209 120 20 GLN NE2 N 111.129 0.006 . 210 121 21 GLU H H 8.084 0.000 . 211 121 21 GLU HA H 3.945 0.003 . 212 121 21 GLU HB2 H 2.166 0.005 . 213 121 21 GLU HB3 H 2.042 0.008 . 214 121 21 GLU HG2 H 2.335 0.004 . 215 121 21 GLU HG3 H 2.028 0.004 . 216 121 21 GLU C C 177.722 0.000 . 217 121 21 GLU CA C 57.988 0.058 . 218 121 21 GLU CB C 29.811 0.070 . 219 121 21 GLU CG C 35.984 0.093 . 220 121 21 GLU N N 119.905 0.000 . 221 122 22 MET H H 7.670 0.000 . 222 122 22 MET HA H 4.439 0.004 . 223 122 22 MET HB2 H 2.107 0.003 . 224 122 22 MET HB3 H 2.107 0.003 . 225 122 22 MET HG2 H 2.393 0.003 . 226 122 22 MET HG3 H 2.681 0.003 . 227 122 22 MET HE H 1.937 0.000 . 228 122 22 MET C C 176.241 0.000 . 229 122 22 MET CA C 56.111 0.060 . 230 122 22 MET CB C 34.192 0.048 . 231 122 22 MET CG C 32.824 0.076 . 232 122 22 MET CE C 17.393 0.000 . 233 122 22 MET N N 114.152 0.000 . 234 123 23 GLY H H 7.777 0.000 . 235 123 23 GLY HA2 H 3.810 0.001 . 236 123 23 GLY HA3 H 4.060 0.003 . 237 123 23 GLY C C 173.854 0.000 . 238 123 23 GLY CA C 45.971 0.019 . 239 123 23 GLY N N 108.761 0.000 . 240 124 24 ASP H H 8.174 0.000 . 241 124 24 ASP HA H 4.674 0.003 . 242 124 24 ASP HB2 H 2.653 0.003 . 243 124 24 ASP HB3 H 2.440 0.003 . 244 124 24 ASP C C 175.685 0.000 . 245 124 24 ASP CA C 53.651 0.094 . 246 124 24 ASP CB C 42.273 0.059 . 247 124 24 ASP N N 120.477 0.000 . 248 125 25 ASP H H 8.387 0.000 . 249 125 25 ASP HA H 4.571 0.003 . 250 125 25 ASP HB2 H 2.717 0.007 . 251 125 25 ASP HB3 H 2.642 0.003 . 252 125 25 ASP C C 177.167 0.000 . 253 125 25 ASP CA C 54.076 0.075 . 254 125 25 ASP CB C 41.169 0.038 . 255 125 25 ASP N N 122.805 0.000 . 256 126 26 GLY H H 8.558 0.000 . 257 126 26 GLY HA2 H 3.939 0.000 . 258 126 26 GLY HA3 H 3.939 0.000 . 259 126 26 GLY C C 175.071 0.000 . 260 126 26 GLY CA C 45.699 0.000 . 261 126 26 GLY N N 109.384 0.000 . 262 127 27 GLY H H 8.390 0.000 . 263 127 27 GLY HA2 H 3.936 0.000 . 264 127 27 GLY HA3 H 3.936 0.000 . 265 127 27 GLY C C 174.850 0.000 . 266 127 27 GLY CA C 45.462 0.074 . 267 127 27 GLY N N 108.592 0.000 . 268 128 28 GLY H H 8.364 0.000 . 269 128 28 GLY HA2 H 3.984 0.000 . 270 128 28 GLY HA3 H 3.984 0.000 . 271 128 28 GLY C C 174.430 0.000 . 272 128 28 GLY CA C 45.282 0.020 . 273 128 28 GLY N N 108.836 0.000 . 274 129 29 SER H H 8.412 0.000 . 275 129 29 SER HA H 4.467 0.001 . 276 129 29 SER HB2 H 3.893 0.001 . 277 129 29 SER HB3 H 3.854 0.001 . 278 129 29 SER CA C 58.549 0.035 . 279 129 29 SER CB C 64.102 0.040 . 280 129 29 SER N N 115.763 0.000 . 281 130 30 GLY H H 8.605 0.000 . 282 130 30 GLY HA2 H 3.966 0.000 . 283 130 30 GLY HA3 H 3.966 0.000 . 284 130 30 GLY C C 174.804 0.000 . 285 130 30 GLY CA C 45.477 0.000 . 286 130 30 GLY N N 111.119 0.000 . 287 131 31 GLY H H 8.400 0.000 . 288 131 31 GLY HA2 H 3.949 0.002 . 289 131 31 GLY HA3 H 3.949 0.002 . 290 131 31 GLY CA C 45.542 0.052 . 291 131 31 GLY N N 109.044 0.000 . 292 132 32 GLY H H 8.632 0.000 . 293 132 32 GLY HA2 H 3.984 0.001 . 294 132 32 GLY HA3 H 3.984 0.001 . 295 132 32 GLY C C 174.365 0.000 . 296 132 32 GLY CA C 45.396 0.089 . 297 132 32 GLY N N 109.378 0.000 . 298 133 33 SER H H 8.371 0.000 . 299 133 33 SER HA H 4.502 0.002 . 300 133 33 SER HB2 H 3.981 0.002 . 301 133 33 SER HB3 H 4.145 0.002 . 302 133 33 SER C C 175.282 0.000 . 303 133 33 SER CA C 58.369 0.075 . 304 133 33 SER CB C 64.762 0.078 . 305 133 33 SER N N 116.076 0.000 . 306 134 34 MET H H 8.861 0.000 . 307 134 34 MET HA H 4.376 0.002 . 308 134 34 MET HB2 H 2.055 0.001 . 309 134 34 MET HB3 H 2.115 0.003 . 310 134 34 MET HG2 H 2.606 0.006 . 311 134 34 MET HG3 H 2.713 0.005 . 312 134 34 MET HE H 2.069 0.000 . 313 134 34 MET C C 177.950 0.000 . 314 134 34 MET CA C 57.273 0.063 . 315 134 34 MET CB C 31.343 0.043 . 316 134 34 MET CG C 32.331 0.022 . 317 134 34 MET CE C 16.889 0.000 . 318 134 34 MET N N 120.902 0.000 . 319 135 35 GLN H H 8.298 0.000 . 320 135 35 GLN HA H 4.176 0.002 . 321 135 35 GLN HB2 H 2.019 0.002 . 322 135 35 GLN HB3 H 2.019 0.002 . 323 135 35 GLN HG2 H 2.387 0.002 . 324 135 35 GLN HG3 H 2.387 0.002 . 325 135 35 GLN HE21 H 7.549 0.000 . 326 135 35 GLN HE22 H 6.859 0.000 . 327 135 35 GLN C C 177.687 0.000 . 328 135 35 GLN CA C 58.739 0.033 . 329 135 35 GLN CB C 28.391 0.109 . 330 135 35 GLN CG C 34.350 0.029 . 331 135 35 GLN N N 119.300 0.000 . 332 135 35 GLN NE2 N 112.097 0.005 . 333 136 36 ASP H H 7.812 0.000 . 334 136 36 ASP HA H 4.451 0.004 . 335 136 36 ASP HB2 H 2.818 0.004 . 336 136 36 ASP HB3 H 2.694 0.003 . 337 136 36 ASP C C 178.282 0.000 . 338 136 36 ASP CA C 56.642 0.065 . 339 136 36 ASP CB C 41.155 0.063 . 340 136 36 ASP N N 120.646 0.000 . 341 137 37 ILE H H 8.107 0.000 . 342 137 37 ILE HA H 3.680 0.002 . 343 137 37 ILE HB H 2.082 0.003 . 344 137 37 ILE HG12 H 1.214 0.004 . 345 137 37 ILE HG13 H 1.630 0.004 . 346 137 37 ILE HG2 H 0.881 0.001 . 347 137 37 ILE HD1 H 0.803 0.001 . 348 137 37 ILE C C 177.397 0.000 . 349 137 37 ILE CA C 64.199 0.038 . 350 137 37 ILE CB C 37.168 0.043 . 351 137 37 ILE CG1 C 28.936 0.040 . 352 137 37 ILE CG2 C 18.258 0.055 . 353 137 37 ILE CD1 C 12.266 0.054 . 354 137 37 ILE N N 121.104 0.000 . 355 138 38 GLN H H 8.489 0.000 . 356 138 38 GLN HA H 3.697 0.003 . 357 138 38 GLN HB2 H 2.394 0.003 . 358 138 38 GLN HB3 H 2.105 0.004 . 359 138 38 GLN HG2 H 2.265 0.001 . 360 138 38 GLN HG3 H 2.394 0.002 . 361 138 38 GLN HE21 H 7.572 0.000 . 362 138 38 GLN HE22 H 6.733 0.000 . 363 138 38 GLN C C 177.785 0.000 . 364 138 38 GLN CA C 60.562 0.068 . 365 138 38 GLN CB C 28.376 0.086 . 366 138 38 GLN CG C 34.200 0.040 . 367 138 38 GLN N N 120.595 0.000 . 368 138 38 GLN NE2 N 111.722 0.011 . 369 139 39 GLN H H 7.885 0.000 . 370 139 39 GLN HA H 4.011 0.004 . 371 139 39 GLN HB2 H 2.136 0.003 . 372 139 39 GLN HB3 H 2.205 0.001 . 373 139 39 GLN HG2 H 2.577 0.003 . 374 139 39 GLN HG3 H 2.396 0.004 . 375 139 39 GLN HE21 H 7.540 0.000 . 376 139 39 GLN HE22 H 6.900 0.000 . 377 139 39 GLN C C 178.636 0.000 . 378 139 39 GLN CA C 58.978 0.017 . 379 139 39 GLN CB C 28.379 0.087 . 380 139 39 GLN CG C 34.225 0.031 . 381 139 39 GLN N N 116.863 0.000 . 382 139 39 GLN NE2 N 111.981 0.004 . 383 140 40 LEU H H 8.167 0.000 . 384 140 40 LEU HA H 4.074 0.006 . 385 140 40 LEU HB2 H 1.803 0.004 . 386 140 40 LEU HB3 H 1.671 0.001 . 387 140 40 LEU HG H 1.610 0.000 . 388 140 40 LEU HD1 H 0.873 0.001 . 389 140 40 LEU HD2 H 0.905 0.001 . 390 140 40 LEU C C 180.571 0.000 . 391 140 40 LEU CA C 57.851 0.094 . 392 140 40 LEU CB C 42.378 0.024 . 393 140 40 LEU CG C 26.961 0.000 . 394 140 40 LEU CD1 C 24.562 0.000 . 395 140 40 LEU CD2 C 25.496 0.042 . 396 140 40 LEU N N 121.259 0.000 . 397 141 41 LEU H H 8.765 0.000 . 398 141 41 LEU HA H 3.947 0.002 . 399 141 41 LEU HB2 H 2.087 0.004 . 400 141 41 LEU HB3 H 1.217 0.004 . 401 141 41 LEU HG H 1.877 0.002 . 402 141 41 LEU HD1 H 0.689 0.002 . 403 141 41 LEU HD2 H 0.800 0.002 . 404 141 41 LEU C C 178.336 0.000 . 405 141 41 LEU CA C 58.047 0.067 . 406 141 41 LEU CB C 42.316 0.028 . 407 141 41 LEU CG C 26.858 0.076 . 408 141 41 LEU CD1 C 22.899 0.073 . 409 141 41 LEU CD2 C 27.181 0.048 . 410 141 41 LEU N N 121.588 0.000 . 411 142 42 ALA H H 8.165 0.001 . 412 142 42 ALA HA H 4.030 0.002 . 413 142 42 ALA HB H 1.538 0.000 . 414 142 42 ALA C C 180.632 0.000 . 415 142 42 ALA CA C 55.648 0.032 . 416 142 42 ALA CB C 17.941 0.042 . 417 142 42 ALA N N 121.537 0.000 . 418 143 43 LYS H H 8.534 0.000 . 419 143 43 LYS HA H 4.096 0.004 . 420 143 43 LYS HB2 H 1.932 0.001 . 421 143 43 LYS HB3 H 1.932 0.001 . 422 143 43 LYS HG2 H 1.539 0.002 . 423 143 43 LYS HG3 H 1.677 0.003 . 424 143 43 LYS HD2 H 1.666 0.000 . 425 143 43 LYS HD3 H 1.666 0.000 . 426 143 43 LYS HE2 H 2.961 0.001 . 427 143 43 LYS HE3 H 2.961 0.001 . 428 143 43 LYS C C 179.414 0.000 . 429 143 43 LYS CA C 59.479 0.044 . 430 143 43 LYS CB C 32.504 0.101 . 431 143 43 LYS CG C 25.833 0.038 . 432 143 43 LYS CD C 29.446 0.028 . 433 143 43 LYS CE C 42.107 0.036 . 434 143 43 LYS N N 119.230 0.000 . 435 144 44 SER H H 8.379 0.000 . 436 144 44 SER HA H 4.205 0.006 . 437 144 44 SER HB2 H 3.696 0.002 . 438 144 44 SER HB3 H 4.165 0.002 . 439 144 44 SER CA C 63.225 0.043 . 440 144 44 SER CB C 63.169 0.021 . 441 144 44 SER N N 117.510 0.000 . 442 145 45 LEU H H 8.051 0.000 . 443 145 45 LEU HA H 3.967 0.002 . 444 145 45 LEU HB2 H 2.110 0.000 . 445 145 45 LEU HB3 H 1.427 0.006 . 446 145 45 LEU HG H 1.497 0.002 . 447 145 45 LEU HD1 H 0.850 0.002 . 448 145 45 LEU HD2 H 0.858 0.002 . 449 145 45 LEU C C 177.851 0.000 . 450 145 45 LEU CA C 58.519 0.039 . 451 145 45 LEU CB C 41.538 0.022 . 452 145 45 LEU CG C 27.057 0.046 . 453 145 45 LEU CD1 C 26.950 0.032 . 454 145 45 LEU CD2 C 23.337 0.037 . 455 145 45 LEU N N 122.413 0.000 . 456 146 46 THR H H 7.975 0.000 . 457 146 46 THR HA H 3.813 0.002 . 458 146 46 THR HB H 4.354 0.002 . 459 146 46 THR HG2 H 1.326 0.000 . 460 146 46 THR C C 176.719 0.000 . 461 146 46 THR CA C 66.901 0.062 . 462 146 46 THR CB C 68.910 0.044 . 463 146 46 THR CG2 C 21.953 0.017 . 464 146 46 THR N N 114.483 0.000 . 465 147 47 GLU H H 8.439 0.000 . 466 147 47 GLU HA H 4.575 0.003 . 467 147 47 GLU HB2 H 2.184 0.000 . 468 147 47 GLU HB3 H 1.991 0.000 . 469 147 47 GLU HG2 H 2.291 0.004 . 470 147 47 GLU HG3 H 2.291 0.004 . 471 147 47 GLU C C 178.443 0.000 . 472 147 47 GLU CA C 58.677 0.042 . 473 147 47 GLU CB C 29.682 0.060 . 474 147 47 GLU CG C 34.560 0.040 . 475 147 47 GLU N N 123.956 0.000 . 476 148 48 ILE H H 8.699 0.000 . 477 148 48 ILE HA H 3.541 0.002 . 478 148 48 ILE HB H 1.890 0.000 . 479 148 48 ILE HG12 H 1.956 0.004 . 480 148 48 ILE HG13 H 0.755 0.005 . 481 148 48 ILE HG2 H 0.859 0.001 . 482 148 48 ILE HD1 H 0.866 0.003 . 483 148 48 ILE C C 177.950 0.000 . 484 148 48 ILE CA C 66.701 0.044 . 485 148 48 ILE CB C 38.158 0.060 . 486 148 48 ILE CG1 C 31.768 0.037 . 487 148 48 ILE CG2 C 17.131 0.036 . 488 148 48 ILE CD1 C 13.639 0.040 . 489 148 48 ILE N N 120.808 0.000 . 490 149 49 LYS H H 8.139 0.000 . 491 149 49 LYS HA H 3.834 0.002 . 492 149 49 LYS HB2 H 1.859 0.005 . 493 149 49 LYS HB3 H 1.859 0.005 . 494 149 49 LYS HG2 H 1.380 0.004 . 495 149 49 LYS HG3 H 1.703 0.003 . 496 149 49 LYS HD2 H 1.648 0.000 . 497 149 49 LYS HD3 H 1.648 0.000 . 498 149 49 LYS HE2 H 2.843 0.001 . 499 149 49 LYS HE3 H 2.978 0.006 . 500 149 49 LYS C C 179.821 0.000 . 501 149 49 LYS CA C 60.913 0.080 . 502 149 49 LYS CB C 32.227 0.138 . 503 149 49 LYS CG C 25.872 0.054 . 504 149 49 LYS CD C 29.655 0.078 . 505 149 49 LYS CE C 41.603 0.086 . 506 149 49 LYS N N 117.459 0.000 . 507 150 50 ARG H H 8.415 0.000 . 508 150 50 ARG HA H 4.045 0.004 . 509 150 50 ARG HB2 H 2.107 0.002 . 510 150 50 ARG HB3 H 1.961 0.000 . 511 150 50 ARG HG2 H 1.691 0.004 . 512 150 50 ARG HG3 H 1.446 0.002 . 513 150 50 ARG HD2 H 3.369 0.002 . 514 150 50 ARG HD3 H 3.026 0.001 . 515 150 50 ARG HE H 8.190 0.000 . 516 150 50 ARG C C 180.014 0.000 . 517 150 50 ARG CA C 59.693 0.062 . 518 150 50 ARG CB C 30.616 0.061 . 519 150 50 ARG CG C 27.363 0.058 . 520 150 50 ARG CD C 42.908 0.029 . 521 150 50 ARG N N 121.819 0.000 . 522 150 50 ARG NE N 82.522 0.000 . 523 151 51 LEU H H 8.807 0.000 . 524 151 51 LEU HA H 3.947 0.004 . 525 151 51 LEU HB2 H 2.083 0.006 . 526 151 51 LEU HB3 H 1.299 0.010 . 527 151 51 LEU HG H 1.769 0.002 . 528 151 51 LEU HD1 H 0.804 0.001 . 529 151 51 LEU HD2 H 1.015 0.003 . 530 151 51 LEU C C 179.624 0.000 . 531 151 51 LEU CA C 57.989 0.027 . 532 151 51 LEU CB C 44.079 0.040 . 533 151 51 LEU CG C 27.843 0.024 . 534 151 51 LEU CD1 C 23.390 0.031 . 535 151 51 LEU CD2 C 27.823 0.038 . 536 151 51 LEU N N 121.931 0.000 . 537 152 52 LYS H H 8.716 0.000 . 538 152 52 LYS HA H 3.967 0.004 . 539 152 52 LYS HB2 H 1.894 0.013 . 540 152 52 LYS HB3 H 1.861 0.000 . 541 152 52 LYS HG2 H 1.382 0.004 . 542 152 52 LYS HG3 H 1.907 0.003 . 543 152 52 LYS HD2 H 1.774 0.000 . 544 152 52 LYS HD3 H 1.665 0.000 . 545 152 52 LYS HE2 H 3.015 0.000 . 546 152 52 LYS HE3 H 2.865 0.000 . 547 152 52 LYS C C 179.509 0.000 . 548 152 52 LYS CA C 60.640 0.071 . 549 152 52 LYS CB C 32.647 0.047 . 550 152 52 LYS CG C 27.202 0.085 . 551 152 52 LYS CD C 30.023 0.001 . 552 152 52 LYS CE C 42.145 0.011 . 553 152 52 LYS N N 120.018 0.000 . 554 153 53 ALA H H 7.908 0.000 . 555 153 53 ALA HA H 4.218 0.001 . 556 153 53 ALA HB H 1.516 0.000 . 557 153 53 ALA C C 180.810 0.000 . 558 153 53 ALA CA C 55.091 0.035 . 559 153 53 ALA CB C 17.623 0.089 . 560 153 53 ALA N N 122.047 0.000 . 561 154 54 ALA H H 8.246 0.000 . 562 154 54 ALA HA H 4.186 0.005 . 563 154 54 ALA HB H 1.476 0.001 . 564 154 54 ALA C C 180.008 0.000 . 565 154 54 ALA CA C 54.860 0.077 . 566 154 54 ALA CB C 17.619 0.050 . 567 154 54 ALA N N 122.707 0.000 . 568 155 55 ASN H H 8.529 0.000 . 569 155 55 ASN HA H 4.335 0.005 . 570 155 55 ASN HB2 H 3.218 0.004 . 571 155 55 ASN HB3 H 2.753 0.004 . 572 155 55 ASN HD21 H 7.724 0.000 . 573 155 55 ASN HD22 H 6.773 0.000 . 574 155 55 ASN C C 177.225 0.000 . 575 155 55 ASN CA C 57.078 0.030 . 576 155 55 ASN CB C 38.814 0.050 . 577 155 55 ASN N N 119.221 0.000 . 578 155 55 ASN ND2 N 106.320 0.006 . 579 156 56 GLN H H 8.160 0.000 . 580 156 56 GLN HA H 4.083 0.003 . 581 156 56 GLN HB2 H 2.132 0.004 . 582 156 56 GLN HB3 H 2.206 0.003 . 583 156 56 GLN HG2 H 2.395 0.005 . 584 156 56 GLN HG3 H 2.533 0.001 . 585 156 56 GLN HE21 H 7.486 0.000 . 586 156 56 GLN HE22 H 6.876 0.000 . 587 156 56 GLN C C 178.433 0.000 . 588 156 56 GLN CA C 58.904 0.082 . 589 156 56 GLN CB C 28.416 0.054 . 590 156 56 GLN CG C 34.066 0.015 . 591 156 56 GLN N N 119.026 0.000 . 592 156 56 GLN NE2 N 111.634 0.005 . 593 157 57 ALA H H 7.743 0.002 . 594 157 57 ALA HA H 4.171 0.000 . 595 157 57 ALA HB H 1.505 0.002 . 596 157 57 ALA C C 180.907 0.000 . 597 157 57 ALA CA C 54.991 0.033 . 598 157 57 ALA CB C 17.846 0.074 . 599 157 57 ALA N N 121.024 0.004 . 600 158 58 LEU H H 7.919 0.000 . 601 158 58 LEU HA H 4.116 0.001 . 602 158 58 LEU HB2 H 2.050 0.002 . 603 158 58 LEU HB3 H 1.393 0.001 . 604 158 58 LEU HG H 1.806 0.003 . 605 158 58 LEU HD1 H 0.851 0.004 . 606 158 58 LEU HD2 H 0.932 0.003 . 607 158 58 LEU C C 179.599 0.000 . 608 158 58 LEU CA C 57.477 0.040 . 609 158 58 LEU CB C 43.620 0.030 . 610 158 58 LEU CG C 27.439 0.058 . 611 158 58 LEU CD1 C 23.277 0.040 . 612 158 58 LEU CD2 C 26.091 0.062 . 613 158 58 LEU N N 119.553 0.000 . 614 159 59 GLU H H 8.336 0.000 . 615 159 59 GLU HA H 4.053 0.003 . 616 159 59 GLU HB2 H 2.109 0.006 . 617 159 59 GLU HB3 H 2.049 0.003 . 618 159 59 GLU HG2 H 2.404 0.002 . 619 159 59 GLU HG3 H 2.222 0.005 . 620 159 59 GLU C C 178.980 0.000 . 621 159 59 GLU CA C 59.149 0.030 . 622 159 59 GLU CB C 29.840 0.061 . 623 159 59 GLU CG C 36.474 0.097 . 624 159 59 GLU N N 120.014 0.000 . 625 160 60 GLN H H 8.013 0.000 . 626 160 60 GLN HA H 4.127 0.002 . 627 160 60 GLN HB2 H 2.142 0.003 . 628 160 60 GLN HB3 H 2.142 0.003 . 629 160 60 GLN HG2 H 2.466 0.002 . 630 160 60 GLN HG3 H 2.514 0.002 . 631 160 60 GLN HE21 H 7.565 0.000 . 632 160 60 GLN HE22 H 6.857 0.000 . 633 160 60 GLN C C 176.961 0.000 . 634 160 60 GLN CA C 57.332 0.077 . 635 160 60 GLN CB C 28.528 0.071 . 636 160 60 GLN CG C 33.976 0.047 . 637 160 60 GLN N N 117.684 0.009 . 638 160 60 GLN NE2 N 112.189 0.021 . 639 161 61 ALA H H 7.658 0.002 . 640 161 61 ALA HA H 4.290 0.001 . 641 161 61 ALA HB H 1.480 0.001 . 642 161 61 ALA C C 178.037 0.000 . 643 161 61 ALA CA C 53.112 0.046 . 644 161 61 ALA CB C 18.773 0.052 . 645 161 61 ALA N N 121.623 0.000 . 646 162 62 ARG H H 7.741 0.000 . 647 162 62 ARG HA H 4.319 0.003 . 648 162 62 ARG HB2 H 1.925 0.004 . 649 162 62 ARG HB3 H 1.862 0.007 . 650 162 62 ARG HG2 H 1.709 0.006 . 651 162 62 ARG HG3 H 1.709 0.006 . 652 162 62 ARG HD2 H 3.213 0.003 . 653 162 62 ARG HD3 H 3.213 0.003 . 654 162 62 ARG HE H 7.319 0.000 . 655 162 62 ARG C C 176.299 0.000 . 656 162 62 ARG CA C 56.441 0.095 . 657 162 62 ARG CB C 30.677 0.036 . 658 162 62 ARG CG C 26.964 0.051 . 659 162 62 ARG CD C 43.480 0.058 . 660 162 62 ARG N N 118.438 0.000 . 661 162 62 ARG NE N 84.523 0.000 . 662 163 63 ARG H H 8.110 0.000 . 663 163 63 ARG HA H 4.389 0.001 . 664 163 63 ARG HB2 H 1.926 0.003 . 665 163 63 ARG HB3 H 1.811 0.004 . 666 163 63 ARG HG2 H 1.712 0.002 . 667 163 63 ARG HG3 H 1.684 0.003 . 668 163 63 ARG HD2 H 3.216 0.001 . 669 163 63 ARG HD3 H 3.216 0.001 . 670 163 63 ARG HE H 7.264 0.000 . 671 163 63 ARG C C 175.379 0.000 . 672 163 63 ARG CA C 56.149 0.035 . 673 163 63 ARG CB C 30.952 0.040 . 674 163 63 ARG CG C 27.187 0.053 . 675 163 63 ARG CD C 43.497 0.032 . 676 163 63 ARG N N 122.186 0.000 . 677 163 63 ARG NE N 84.958 0.000 . 678 164 64 GLU H H 7.938 0.001 . 679 164 64 GLU HA H 4.122 0.001 . 680 164 64 GLU HB2 H 2.052 0.001 . 681 164 64 GLU HB3 H 1.906 0.003 . 682 164 64 GLU HG2 H 2.226 0.001 . 683 164 64 GLU HG3 H 2.226 0.001 . 684 164 64 GLU C C 181.074 0.000 . 685 164 64 GLU CA C 58.051 0.036 . 686 164 64 GLU CB C 31.135 0.068 . 687 164 64 GLU CG C 36.617 0.030 . 688 164 64 GLU N N 126.946 0.014 . stop_ save_