data_34446 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Bam_5924 docking domain ; _BMRB_accession_number 34446 _BMRB_flat_file_name bmr34446.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" 566 "13C chemical shifts" 386 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-06 original BMRB . stop_ _Original_release_date 2019-12-03 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 'entity_1, 1' $entity_1 'entity_1, 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 5026.728 _Mol_thiol_state 'not present' _Details 'Dimeric protein' ############################## # Polymer residue sequence # ############################## _Residue_count 45 _Mol_residue_sequence ; GPGSMNKPTSSDGWKDDYLS RLSRLSKNQLMALALKLKQQ QLEQG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 GLY 4 SER 5 MET 6 ASN 7 LYS 8 PRO 9 THR 10 SER 11 SER 12 ASP 13 GLY 14 TRP 15 LYS 16 ASP 17 ASP 18 TYR 19 LEU 20 SER 21 ARG 22 LEU 23 SER 24 ARG 25 LEU 26 SER 27 LYS 28 ASN 29 GLN 30 LEU 31 MET 32 ALA 33 LEU 34 ALA 35 LEU 36 LYS 37 LEU 38 LYS 39 GLN 40 GLN 41 GLN 42 LEU 43 GLU 44 GLN 45 GLY 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 AMMD' 339670 Bacteria . Burkholderia ambifaria Bamb_5924 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 '100 mM U- sodium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM . 'sodium phosphate' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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' 'peak picking' stop_ _Details . save_ save_software_4 _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_ ######################### # 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_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)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_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_12 _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' 0.1 . M 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 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCO' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' '3D C(CO)NH' '3D HCCH-TOCSY' '3D H(CCO)NH' '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 'entity_1, 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 3.983 0.001 . 2 1 1 GLY HA3 H 3.983 0.001 . 3 1 1 GLY CA C 43.429 0.027 . 4 2 2 PRO HA H 4.477 0.003 . 5 2 2 PRO HB2 H 1.995 0.008 . 6 2 2 PRO HB3 H 2.315 0.002 . 7 2 2 PRO HG2 H 2.034 0.004 . 8 2 2 PRO HG3 H 2.034 0.004 . 9 2 2 PRO HD2 H 3.576 0.006 . 10 2 2 PRO HD3 H 3.610 0.005 . 11 2 2 PRO C C 176.308 0.000 . 12 2 2 PRO CA C 63.526 0.034 . 13 2 2 PRO CB C 32.210 0.024 . 14 2 2 PRO CG C 27.077 0.026 . 15 2 2 PRO CD C 49.737 0.231 . 16 3 3 GLY H H 8.684 0.001 . 17 3 3 GLY HA2 H 3.987 0.003 . 18 3 3 GLY HA3 H 3.987 0.003 . 19 3 3 GLY C C 173.132 0.000 . 20 3 3 GLY CA C 45.441 0.080 . 21 3 3 GLY N N 109.973 0.020 . 22 4 4 SER H H 8.203 0.001 . 23 4 4 SER HA H 4.434 0.004 . 24 4 4 SER HB2 H 3.877 0.005 . 25 4 4 SER HB3 H 3.877 0.005 . 26 4 4 SER C C 173.494 0.000 . 27 4 4 SER CA C 58.555 0.079 . 28 4 4 SER CB C 63.816 0.019 . 29 4 4 SER N N 115.630 0.013 . 30 5 5 MET H H 8.463 0.003 . 31 5 5 MET HA H 4.487 0.002 . 32 5 5 MET HB2 H 2.006 0.003 . 33 5 5 MET HB3 H 2.089 0.008 . 34 5 5 MET HG2 H 2.527 0.010 . 35 5 5 MET HG3 H 2.597 0.010 . 36 5 5 MET HE H 2.086 0.000 . 37 5 5 MET C C 174.671 0.000 . 38 5 5 MET CA C 55.648 0.090 . 39 5 5 MET CB C 32.669 0.034 . 40 5 5 MET CG C 31.995 0.015 . 41 5 5 MET CE C 16.938 0.011 . 42 5 5 MET N N 121.828 0.009 . 43 6 6 ASN H H 8.403 0.003 . 44 6 6 ASN HA H 4.676 0.005 . 45 6 6 ASN HB2 H 2.713 0.010 . 46 6 6 ASN HB3 H 2.783 0.013 . 47 6 6 ASN HD21 H 7.615 0.001 . 48 6 6 ASN HD22 H 6.937 0.008 . 49 6 6 ASN C C 173.417 0.000 . 50 6 6 ASN CA C 53.263 0.058 . 51 6 6 ASN CB C 38.931 0.042 . 52 6 6 ASN N N 119.748 0.009 . 53 6 6 ASN ND2 N 113.171 0.007 . 54 7 7 LYS H H 8.239 0.002 . 55 7 7 LYS HA H 4.604 0.002 . 56 7 7 LYS HB2 H 1.717 0.009 . 57 7 7 LYS HB3 H 1.811 0.006 . 58 7 7 LYS HG2 H 1.432 0.005 . 59 7 7 LYS HG3 H 1.456 0.003 . 60 7 7 LYS HD2 H 1.685 0.002 . 61 7 7 LYS HD3 H 1.685 0.002 . 62 7 7 LYS HE2 H 2.994 0.002 . 63 7 7 LYS HE3 H 2.994 0.002 . 64 7 7 LYS CA C 54.305 0.048 . 65 7 7 LYS CB C 32.641 0.037 . 66 7 7 LYS CG C 24.567 0.025 . 67 7 7 LYS CD C 29.258 0.035 . 68 7 7 LYS CE C 42.186 0.061 . 69 7 7 LYS N N 122.742 0.010 . 70 8 8 PRO HA H 4.508 0.003 . 71 8 8 PRO HB2 H 1.926 0.007 . 72 8 8 PRO HB3 H 2.314 0.003 . 73 8 8 PRO HG2 H 2.028 0.067 . 74 8 8 PRO HG3 H 2.028 0.067 . 75 8 8 PRO HD2 H 3.644 0.004 . 76 8 8 PRO HD3 H 3.804 0.008 . 77 8 8 PRO C C 175.988 0.000 . 78 8 8 PRO CA C 63.273 0.041 . 79 8 8 PRO CB C 32.188 0.022 . 80 8 8 PRO CG C 27.372 0.059 . 81 8 8 PRO CD C 50.698 0.023 . 82 9 9 THR H H 8.311 0.001 . 83 9 9 THR HA H 4.308 0.008 . 84 9 9 THR HB H 4.231 0.004 . 85 9 9 THR HG2 H 1.187 0.002 . 86 9 9 THR C C 173.520 0.000 . 87 9 9 THR CA C 61.895 0.062 . 88 9 9 THR CB C 69.910 0.105 . 89 9 9 THR CG2 C 21.678 0.038 . 90 9 9 THR N N 114.115 0.011 . 91 10 10 SER H H 8.341 0.004 . 92 10 10 SER HA H 4.514 0.005 . 93 10 10 SER HB2 H 3.864 0.001 . 94 10 10 SER HB3 H 3.919 0.030 . 95 10 10 SER C C 173.685 0.000 . 96 10 10 SER CA C 58.324 0.070 . 97 10 10 SER CB C 63.992 0.018 . 98 10 10 SER N N 117.626 0.015 . 99 11 11 SER H H 8.516 0.008 . 100 11 11 SER HA H 4.542 0.002 . 101 11 11 SER HB2 H 3.917 0.000 . 102 11 11 SER HB3 H 3.982 0.010 . 103 11 11 SER C C 173.448 0.000 . 104 11 11 SER CA C 58.722 0.050 . 105 11 11 SER CB C 63.937 0.092 . 106 11 11 SER N N 118.217 0.012 . 107 12 12 ASP H H 8.431 0.009 . 108 12 12 ASP HA H 4.668 0.008 . 109 12 12 ASP HB2 H 2.639 0.008 . 110 12 12 ASP HB3 H 2.702 0.006 . 111 12 12 ASP C C 176.189 0.000 . 112 12 12 ASP CA C 55.077 0.127 . 113 12 12 ASP CB C 41.044 0.043 . 114 12 12 ASP N N 121.834 0.018 . 115 13 13 GLY H H 8.470 0.003 . 116 13 13 GLY HA2 H 3.984 0.004 . 117 13 13 GLY HA3 H 3.984 0.004 . 118 13 13 GLY C C 173.984 0.000 . 119 13 13 GLY CA C 46.770 0.072 . 120 13 13 GLY N N 109.592 0.011 . 121 14 14 TRP H H 7.971 0.004 . 122 14 14 TRP HA H 4.473 0.005 . 123 14 14 TRP HB2 H 3.260 0.006 . 124 14 14 TRP HB3 H 3.491 0.004 . 125 14 14 TRP HD1 H 7.463 0.011 . 126 14 14 TRP HE1 H 10.339 0.004 . 127 14 14 TRP HE3 H 7.288 0.011 . 128 14 14 TRP HZ2 H 7.116 0.003 . 129 14 14 TRP HZ3 H 6.480 0.006 . 130 14 14 TRP HH2 H 6.799 0.012 . 131 14 14 TRP C C 176.546 0.000 . 132 14 14 TRP CA C 59.002 0.075 . 133 14 14 TRP CB C 28.547 0.059 . 134 14 14 TRP CD1 C 127.705 0.141 . 135 14 14 TRP CE3 C 120.994 0.165 . 136 14 14 TRP CZ2 C 114.302 0.064 . 137 14 14 TRP CZ3 C 120.907 0.007 . 138 14 14 TRP CH2 C 123.434 0.010 . 139 14 14 TRP N N 120.347 0.021 . 140 14 14 TRP NE1 N 130.260 0.026 . 141 15 15 LYS H H 7.389 0.010 . 142 15 15 LYS HA H 3.132 0.002 . 143 15 15 LYS HB2 H 1.390 0.004 . 144 15 15 LYS HB3 H 1.390 0.004 . 145 15 15 LYS HG2 H 0.361 0.004 . 146 15 15 LYS HG3 H 0.549 0.007 . 147 15 15 LYS HD2 H 1.452 0.006 . 148 15 15 LYS HD3 H 1.452 0.006 . 149 15 15 LYS HE2 H 2.790 0.007 . 150 15 15 LYS HE3 H 2.790 0.007 . 151 15 15 LYS C C 176.224 0.000 . 152 15 15 LYS CA C 60.224 0.048 . 153 15 15 LYS CB C 31.942 0.039 . 154 15 15 LYS CG C 24.494 0.022 . 155 15 15 LYS CD C 29.473 0.034 . 156 15 15 LYS CE C 42.018 0.019 . 157 15 15 LYS N N 122.494 0.018 . 158 16 16 ASP H H 7.789 0.003 . 159 16 16 ASP HA H 4.310 0.004 . 160 16 16 ASP HB2 H 2.620 0.004 . 161 16 16 ASP HB3 H 2.620 0.004 . 162 16 16 ASP C C 177.901 0.000 . 163 16 16 ASP CA C 57.456 0.097 . 164 16 16 ASP CB C 40.336 0.076 . 165 16 16 ASP N N 118.605 0.012 . 166 17 17 ASP H H 7.994 0.004 . 167 17 17 ASP HA H 4.399 0.004 . 168 17 17 ASP HB2 H 2.710 0.011 . 169 17 17 ASP HB3 H 2.783 0.004 . 170 17 17 ASP C C 176.807 0.008 . 171 17 17 ASP CA C 57.144 0.115 . 172 17 17 ASP CB C 41.428 0.042 . 173 17 17 ASP N N 120.534 0.022 . 174 18 18 TYR H H 8.384 0.010 . 175 18 18 TYR HA H 4.167 0.005 . 176 18 18 TYR HB2 H 2.806 0.008 . 177 18 18 TYR HB3 H 3.123 0.009 . 178 18 18 TYR HD1 H 7.094 0.006 . 179 18 18 TYR HD2 H 7.094 0.006 . 180 18 18 TYR HE1 H 6.734 0.008 . 181 18 18 TYR HE2 H 6.734 0.008 . 182 18 18 TYR C C 176.874 0.000 . 183 18 18 TYR CA C 62.632 0.072 . 184 18 18 TYR CB C 38.915 0.040 . 185 18 18 TYR CD1 C 132.627 0.028 . 186 18 18 TYR CE1 C 118.044 0.071 . 187 18 18 TYR N N 122.609 0.033 . 188 19 19 LEU H H 8.637 0.005 . 189 19 19 LEU HA H 3.901 0.005 . 190 19 19 LEU HB2 H 1.569 0.006 . 191 19 19 LEU HB3 H 1.847 0.009 . 192 19 19 LEU HG H 1.764 0.003 . 193 19 19 LEU HD1 H 0.892 0.002 . 194 19 19 LEU HD2 H 0.899 0.008 . 195 19 19 LEU C C 178.340 0.000 . 196 19 19 LEU CA C 58.304 0.046 . 197 19 19 LEU CB C 41.720 0.037 . 198 19 19 LEU CG C 27.187 0.065 . 199 19 19 LEU CD1 C 23.846 0.070 . 200 19 19 LEU CD2 C 24.971 0.056 . 201 19 19 LEU N N 118.147 0.011 . 202 20 20 SER H H 7.902 0.009 . 203 20 20 SER HA H 4.152 0.010 . 204 20 20 SER HB2 H 4.018 0.005 . 205 20 20 SER HB3 H 4.018 0.005 . 206 20 20 SER C C 176.620 0.000 . 207 20 20 SER CA C 61.744 0.076 . 208 20 20 SER CB C 62.567 0.078 . 209 20 20 SER N N 114.699 0.032 . 210 21 21 ARG H H 7.754 0.004 . 211 21 21 ARG HA H 3.970 0.006 . 212 21 21 ARG HB2 H 1.794 0.008 . 213 21 21 ARG HB3 H 1.883 0.002 . 214 21 21 ARG HG2 H 1.507 0.003 . 215 21 21 ARG HG3 H 1.507 0.003 . 216 21 21 ARG HD2 H 3.084 0.001 . 217 21 21 ARG HD3 H 3.153 0.009 . 218 21 21 ARG C C 178.647 0.000 . 219 21 21 ARG CA C 59.580 0.072 . 220 21 21 ARG CB C 29.815 0.071 . 221 21 21 ARG CG C 27.740 0.077 . 222 21 21 ARG CD C 43.782 0.026 . 223 21 21 ARG N N 122.254 0.020 . 224 22 22 LEU H H 8.331 0.003 . 225 22 22 LEU HA H 3.830 0.008 . 226 22 22 LEU HB2 H 1.252 0.005 . 227 22 22 LEU HB3 H 1.930 0.006 . 228 22 22 LEU HG H 1.483 0.010 . 229 22 22 LEU HD1 H 0.496 0.004 . 230 22 22 LEU HD2 H 0.768 0.005 . 231 22 22 LEU C C 177.770 0.000 . 232 22 22 LEU CA C 57.552 0.072 . 233 22 22 LEU CB C 42.165 0.015 . 234 22 22 LEU CG C 26.149 0.049 . 235 22 22 LEU CD1 C 22.607 0.103 . 236 22 22 LEU CD2 C 26.794 0.046 . 237 22 22 LEU N N 119.620 0.010 . 238 23 23 SER H H 7.955 0.006 . 239 23 23 SER HA H 4.262 0.004 . 240 23 23 SER HB2 H 4.019 0.002 . 241 23 23 SER HB3 H 4.019 0.002 . 242 23 23 SER C C 174.173 0.000 . 243 23 23 SER CA C 61.382 0.102 . 244 23 23 SER CB C 63.279 0.125 . 245 23 23 SER N N 111.453 0.018 . 246 24 24 ARG H H 7.173 0.007 . 247 24 24 ARG HA H 4.364 0.005 . 248 24 24 ARG HB2 H 1.729 0.006 . 249 24 24 ARG HB3 H 2.085 0.006 . 250 24 24 ARG HG2 H 1.662 0.004 . 251 24 24 ARG HG3 H 1.782 0.007 . 252 24 24 ARG HD2 H 3.168 0.004 . 253 24 24 ARG HD3 H 3.206 0.007 . 254 24 24 ARG C C 175.255 0.000 . 255 24 24 ARG CA C 56.056 0.056 . 256 24 24 ARG CB C 30.655 0.051 . 257 24 24 ARG CG C 27.556 0.074 . 258 24 24 ARG CD C 43.412 0.049 . 259 24 24 ARG N N 119.236 0.010 . 260 25 25 LEU H H 7.525 0.005 . 261 25 25 LEU HA H 4.514 0.003 . 262 25 25 LEU HB2 H 1.515 0.003 . 263 25 25 LEU HB3 H 1.971 0.009 . 264 25 25 LEU HG H 1.867 0.010 . 265 25 25 LEU HD1 H 0.740 0.007 . 266 25 25 LEU HD2 H 0.798 0.007 . 267 25 25 LEU C C 175.583 0.000 . 268 25 25 LEU CA C 54.306 0.071 . 269 25 25 LEU CB C 42.636 0.066 . 270 25 25 LEU CG C 26.677 0.307 . 271 25 25 LEU CD1 C 22.209 0.018 . 272 25 25 LEU CD2 C 25.854 0.021 . 273 25 25 LEU N N 120.790 0.016 . 274 26 26 SER H H 8.914 0.005 . 275 26 26 SER HA H 4.577 0.006 . 276 26 26 SER HB2 H 4.022 0.006 . 277 26 26 SER HB3 H 4.435 0.006 . 278 26 26 SER C C 174.129 0.000 . 279 26 26 SER CA C 56.609 0.061 . 280 26 26 SER CB C 65.717 0.026 . 281 26 26 SER N N 116.088 0.112 . 282 27 27 LYS H H 9.296 0.003 . 283 27 27 LYS HA H 3.870 0.003 . 284 27 27 LYS HB2 H 1.852 0.005 . 285 27 27 LYS HB3 H 1.912 0.007 . 286 27 27 LYS HG2 H 1.257 0.009 . 287 27 27 LYS HG3 H 1.394 0.004 . 288 27 27 LYS HD2 H 1.724 0.001 . 289 27 27 LYS HD3 H 1.765 0.006 . 290 27 27 LYS HE2 H 3.052 0.006 . 291 27 27 LYS HE3 H 3.052 0.006 . 292 27 27 LYS C C 176.879 0.000 . 293 27 27 LYS CA C 61.485 0.083 . 294 27 27 LYS CB C 31.903 0.055 . 295 27 27 LYS CG C 25.950 0.031 . 296 27 27 LYS CD C 29.790 0.029 . 297 27 27 LYS CE C 42.412 0.039 . 298 27 27 LYS N N 121.289 0.022 . 299 28 28 ASN H H 8.730 0.005 . 300 28 28 ASN HA H 4.493 0.005 . 301 28 28 ASN HB2 H 2.734 0.002 . 302 28 28 ASN HB3 H 2.734 0.002 . 303 28 28 ASN HD21 H 7.700 0.001 . 304 28 28 ASN HD22 H 6.982 0.002 . 305 28 28 ASN C C 177.750 0.000 . 306 28 28 ASN CA C 56.794 0.041 . 307 28 28 ASN CB C 37.865 0.020 . 308 28 28 ASN N N 116.550 0.015 . 309 28 28 ASN ND2 N 112.371 0.008 . 310 29 29 GLN H H 7.950 0.002 . 311 29 29 GLN HA H 4.111 0.006 . 312 29 29 GLN HB2 H 2.509 0.010 . 313 29 29 GLN HB3 H 1.963 0.000 . 314 29 29 GLN HG2 H 2.461 0.004 . 315 29 29 GLN HG3 H 2.461 0.004 . 316 29 29 GLN HE21 H 7.639 0.004 . 317 29 29 GLN HE22 H 6.895 0.003 . 318 29 29 GLN C C 178.673 0.000 . 319 29 29 GLN CA C 58.811 0.065 . 320 29 29 GLN CB C 29.844 0.025 . 321 29 29 GLN CG C 34.911 0.025 . 322 29 29 GLN N N 120.485 0.026 . 323 29 29 GLN NE2 N 112.443 0.021 . 324 30 30 LEU H H 8.801 0.005 . 325 30 30 LEU HA H 4.024 0.006 . 326 30 30 LEU HB2 H 1.329 0.006 . 327 30 30 LEU HB3 H 2.136 0.007 . 328 30 30 LEU HG H 1.737 0.010 . 329 30 30 LEU HD1 H 0.890 0.007 . 330 30 30 LEU HD2 H 0.867 0.009 . 331 30 30 LEU C C 177.417 0.000 . 332 30 30 LEU CA C 58.292 0.049 . 333 30 30 LEU CB C 43.396 0.061 . 334 30 30 LEU CG C 27.435 0.052 . 335 30 30 LEU CD1 C 25.283 0.091 . 336 30 30 LEU CD2 C 26.733 0.038 . 337 30 30 LEU N N 123.353 0.016 . 338 31 31 MET H H 8.546 0.003 . 339 31 31 MET HA H 3.900 0.005 . 340 31 31 MET HB2 H 1.987 0.007 . 341 31 31 MET HB3 H 2.284 0.012 . 342 31 31 MET HG2 H 2.213 0.014 . 343 31 31 MET HG3 H 2.795 0.006 . 344 31 31 MET HE H 2.051 0.006 . 345 31 31 MET C C 175.662 0.000 . 346 31 31 MET CA C 60.287 0.060 . 347 31 31 MET CB C 33.669 0.052 . 348 31 31 MET CG C 32.204 0.050 . 349 31 31 MET CE C 16.310 0.009 . 350 31 31 MET N N 118.738 0.008 . 351 32 32 ALA H H 7.490 0.003 . 352 32 32 ALA HA H 4.046 0.005 . 353 32 32 ALA HB H 1.506 0.006 . 354 32 32 ALA C C 179.173 0.000 . 355 32 32 ALA CA C 55.071 0.068 . 356 32 32 ALA CB C 17.954 0.063 . 357 32 32 ALA N N 119.081 0.016 . 358 33 33 LEU H H 7.956 0.045 . 359 33 33 LEU HA H 4.242 0.002 . 360 33 33 LEU HB2 H 1.609 0.005 . 361 33 33 LEU HB3 H 1.972 0.007 . 362 33 33 LEU HG H 1.611 0.003 . 363 33 33 LEU HD1 H 0.976 0.007 . 364 33 33 LEU HD2 H 0.892 0.011 . 365 33 33 LEU C C 176.742 0.000 . 366 33 33 LEU CA C 57.982 0.055 . 367 33 33 LEU CB C 42.364 0.102 . 368 33 33 LEU CG C 27.205 0.139 . 369 33 33 LEU CD1 C 23.459 0.019 . 370 33 33 LEU CD2 C 26.656 0.030 . 371 33 33 LEU N N 121.097 0.018 . 372 34 34 ALA H H 8.594 0.005 . 373 34 34 ALA HA H 4.007 0.007 . 374 34 34 ALA HB H 1.525 0.007 . 375 34 34 ALA C C 177.746 0.000 . 376 34 34 ALA CA C 55.870 0.096 . 377 34 34 ALA CB C 17.697 0.084 . 378 34 34 ALA N N 121.410 0.017 . 379 35 35 LEU H H 8.204 0.006 . 380 35 35 LEU HA H 4.240 0.008 . 381 35 35 LEU HB2 H 1.710 0.006 . 382 35 35 LEU HB3 H 1.997 0.008 . 383 35 35 LEU HG H 1.751 0.013 . 384 35 35 LEU HD1 H 0.973 0.006 . 385 35 35 LEU HD2 H 0.991 0.007 . 386 35 35 LEU C C 177.073 0.000 . 387 35 35 LEU CA C 58.876 0.090 . 388 35 35 LEU CB C 42.061 0.064 . 389 35 35 LEU CG C 27.062 0.105 . 390 35 35 LEU CD1 C 25.860 0.026 . 391 35 35 LEU CD2 C 25.303 0.028 . 392 35 35 LEU N N 116.943 0.015 . 393 36 36 LYS H H 7.850 0.006 . 394 36 36 LYS HA H 4.156 0.023 . 395 36 36 LYS HB2 H 2.009 0.004 . 396 36 36 LYS HB3 H 2.121 0.010 . 397 36 36 LYS HG2 H 1.399 0.003 . 398 36 36 LYS HG3 H 1.575 0.004 . 399 36 36 LYS HD2 H 1.714 0.008 . 400 36 36 LYS HD3 H 1.714 0.008 . 401 36 36 LYS HE2 H 2.970 0.009 . 402 36 36 LYS HE3 H 2.970 0.009 . 403 36 36 LYS C C 178.397 0.000 . 404 36 36 LYS CA C 59.589 0.060 . 405 36 36 LYS CB C 32.362 0.030 . 406 36 36 LYS CG C 24.870 0.048 . 407 36 36 LYS CD C 29.491 0.063 . 408 36 36 LYS CE C 42.134 0.030 . 409 36 36 LYS N N 119.793 0.015 . 410 37 37 LEU H H 8.635 0.005 . 411 37 37 LEU HA H 4.111 0.011 . 412 37 37 LEU HB2 H 1.307 0.010 . 413 37 37 LEU HB3 H 2.088 0.005 . 414 37 37 LEU HG H 1.933 0.009 . 415 37 37 LEU HD1 H 0.856 0.005 . 416 37 37 LEU HD2 H 1.027 0.006 . 417 37 37 LEU C C 178.849 0.000 . 418 37 37 LEU CA C 57.863 0.057 . 419 37 37 LEU CB C 43.446 0.067 . 420 37 37 LEU CG C 27.017 0.019 . 421 37 37 LEU CD1 C 23.050 0.024 . 422 37 37 LEU CD2 C 26.987 0.043 . 423 37 37 LEU N N 119.409 0.008 . 424 38 38 LYS H H 8.825 0.008 . 425 38 38 LYS HA H 4.006 0.010 . 426 38 38 LYS HB2 H 1.938 0.009 . 427 38 38 LYS HB3 H 2.043 0.011 . 428 38 38 LYS HG2 H 0.653 0.006 . 429 38 38 LYS HG3 H 0.839 0.011 . 430 38 38 LYS HD2 H 1.369 0.007 . 431 38 38 LYS HD3 H 1.607 0.006 . 432 38 38 LYS HE2 H 2.428 0.009 . 433 38 38 LYS HE3 H 2.653 0.006 . 434 38 38 LYS C C 177.053 0.000 . 435 38 38 LYS CA C 57.966 0.058 . 436 38 38 LYS CB C 31.558 0.049 . 437 38 38 LYS CG C 24.293 0.047 . 438 38 38 LYS CD C 28.146 0.039 . 439 38 38 LYS CE C 42.299 0.027 . 440 38 38 LYS N N 122.138 0.027 . 441 39 39 GLN H H 8.751 0.008 . 442 39 39 GLN HA H 3.839 0.005 . 443 39 39 GLN HB2 H 2.286 0.005 . 444 39 39 GLN HB3 H 2.433 0.006 . 445 39 39 GLN HG2 H 2.428 0.006 . 446 39 39 GLN HG3 H 2.564 0.008 . 447 39 39 GLN HE21 H 7.639 0.004 . 448 39 39 GLN HE22 H 6.901 0.002 . 449 39 39 GLN C C 176.983 0.000 . 450 39 39 GLN CA C 59.505 0.072 . 451 39 39 GLN CB C 28.537 0.018 . 452 39 39 GLN CG C 34.306 0.026 . 453 39 39 GLN N N 118.950 0.018 . 454 39 39 GLN NE2 N 111.487 0.018 . 455 40 40 GLN H H 7.943 0.010 . 456 40 40 GLN HA H 4.084 0.008 . 457 40 40 GLN HB2 H 2.104 0.005 . 458 40 40 GLN HB3 H 2.203 0.005 . 459 40 40 GLN HG2 H 2.397 0.010 . 460 40 40 GLN HG3 H 2.614 0.005 . 461 40 40 GLN HE21 H 7.460 0.002 . 462 40 40 GLN HE22 H 6.767 0.009 . 463 40 40 GLN C C 176.849 0.000 . 464 40 40 GLN CA C 58.636 0.083 . 465 40 40 GLN CB C 28.467 0.020 . 466 40 40 GLN CG C 34.389 0.037 . 467 40 40 GLN N N 117.331 0.015 . 468 40 40 GLN NE2 N 110.581 0.013 . 469 41 41 GLN H H 7.733 0.007 . 470 41 41 GLN HA H 4.077 0.004 . 471 41 41 GLN HB2 H 2.113 0.002 . 472 41 41 GLN HB3 H 2.241 0.004 . 473 41 41 GLN HG2 H 2.220 0.007 . 474 41 41 GLN HG3 H 2.502 0.004 . 475 41 41 GLN HE21 H 7.563 0.004 . 476 41 41 GLN HE22 H 6.799 0.002 . 477 41 41 GLN C C 176.928 0.000 . 478 41 41 GLN CA C 58.268 0.062 . 479 41 41 GLN CB C 28.823 0.055 . 480 41 41 GLN CG C 34.003 0.028 . 481 41 41 GLN N N 119.268 0.011 . 482 41 41 GLN NE2 N 111.604 0.016 . 483 42 42 LEU H H 7.890 0.008 . 484 42 42 LEU HA H 4.045 0.003 . 485 42 42 LEU HB2 H 1.316 0.007 . 486 42 42 LEU HB3 H 1.562 0.007 . 487 42 42 LEU HG H 1.428 0.008 . 488 42 42 LEU HD1 H 0.498 0.003 . 489 42 42 LEU HD2 H 0.063 0.003 . 490 42 42 LEU C C 177.349 0.000 . 491 42 42 LEU CA C 56.398 0.052 . 492 42 42 LEU CB C 42.133 0.033 . 493 42 42 LEU CG C 26.380 0.047 . 494 42 42 LEU CD1 C 22.660 0.065 . 495 42 42 LEU CD2 C 24.525 0.047 . 496 42 42 LEU N N 119.599 0.019 . 497 43 43 GLU H H 7.919 0.005 . 498 43 43 GLU HA H 4.175 0.008 . 499 43 43 GLU HB2 H 2.033 0.003 . 500 43 43 GLU HB3 H 2.070 0.005 . 501 43 43 GLU HG2 H 2.257 0.003 . 502 43 43 GLU HG3 H 2.413 0.003 . 503 43 43 GLU C C 175.535 0.000 . 504 43 43 GLU CA C 57.176 0.066 . 505 43 43 GLU CB C 29.921 0.024 . 506 43 43 GLU CG C 36.595 0.028 . 507 43 43 GLU N N 118.654 0.005 . 508 44 44 GLN H H 7.855 0.009 . 509 44 44 GLN HA H 4.303 0.003 . 510 44 44 GLN HB2 H 2.042 0.003 . 511 44 44 GLN HB3 H 2.180 0.006 . 512 44 44 GLN HG2 H 2.415 0.002 . 513 44 44 GLN HG3 H 2.415 0.002 . 514 44 44 GLN HE21 H 7.550 0.001 . 515 44 44 GLN HE22 H 6.840 0.000 . 516 44 44 GLN C C 174.476 0.000 . 517 44 44 GLN CA C 56.170 0.046 . 518 44 44 GLN CB C 29.450 0.038 . 519 44 44 GLN CG C 33.961 0.028 . 520 44 44 GLN N N 119.378 0.062 . 521 44 44 GLN NE2 N 112.330 0.002 . 522 45 45 GLY H H 7.893 0.001 . 523 45 45 GLY HA2 H 3.746 0.002 . 524 45 45 GLY HA3 H 3.746 0.002 . 525 45 45 GLY CA C 46.341 0.095 . 526 45 45 GLY N N 115.415 0.010 . 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' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCO' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' '3D C(CO)NH' '3D HCCH-TOCSY' '3D H(CCO)NH' '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 'entity_1, 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 3.983 0.001 . 2 101 1 GLY HA3 H 3.983 0.001 . 3 101 1 GLY CA C 43.429 0.027 . 4 102 2 PRO HA H 4.477 0.003 . 5 102 2 PRO HB2 H 1.995 0.008 . 6 102 2 PRO HB3 H 2.315 0.002 . 7 102 2 PRO HG2 H 2.034 0.004 . 8 102 2 PRO HG3 H 2.034 0.004 . 9 102 2 PRO HD2 H 3.576 0.006 . 10 102 2 PRO HD3 H 3.610 0.005 . 11 102 2 PRO C C 176.308 0.000 . 12 102 2 PRO CA C 63.526 0.034 . 13 102 2 PRO CB C 32.210 0.024 . 14 102 2 PRO CG C 27.077 0.026 . 15 102 2 PRO CD C 49.737 0.231 . 16 103 3 GLY H H 8.684 0.001 . 17 103 3 GLY HA2 H 3.987 0.003 . 18 103 3 GLY HA3 H 3.987 0.003 . 19 103 3 GLY C C 173.132 0.000 . 20 103 3 GLY CA C 45.441 0.080 . 21 103 3 GLY N N 109.973 0.020 . 22 104 4 SER H H 8.203 0.001 . 23 104 4 SER HA H 4.434 0.004 . 24 104 4 SER HB2 H 3.877 0.005 . 25 104 4 SER HB3 H 3.877 0.005 . 26 104 4 SER C C 173.494 0.000 . 27 104 4 SER CA C 58.555 0.079 . 28 104 4 SER CB C 63.816 0.019 . 29 104 4 SER N N 115.630 0.013 . 30 105 5 MET H H 8.463 0.003 . 31 105 5 MET HA H 4.487 0.002 . 32 105 5 MET HB2 H 2.006 0.003 . 33 105 5 MET HB3 H 2.089 0.008 . 34 105 5 MET HG2 H 2.527 0.010 . 35 105 5 MET HG3 H 2.597 0.010 . 36 105 5 MET HE H 2.086 0.000 . 37 105 5 MET C C 174.671 0.000 . 38 105 5 MET CA C 55.648 0.090 . 39 105 5 MET CB C 32.669 0.034 . 40 105 5 MET CG C 31.995 0.015 . 41 105 5 MET CE C 16.938 0.011 . 42 105 5 MET N N 121.828 0.009 . 43 106 6 ASN H H 8.403 0.003 . 44 106 6 ASN HA H 4.676 0.005 . 45 106 6 ASN HB2 H 2.713 0.010 . 46 106 6 ASN HB3 H 2.783 0.013 . 47 106 6 ASN HD21 H 7.615 0.001 . 48 106 6 ASN HD22 H 6.937 0.008 . 49 106 6 ASN C C 173.417 0.000 . 50 106 6 ASN CA C 53.263 0.058 . 51 106 6 ASN CB C 38.931 0.042 . 52 106 6 ASN N N 119.748 0.009 . 53 106 6 ASN ND2 N 113.171 0.007 . 54 107 7 LYS H H 8.239 0.002 . 55 107 7 LYS HA H 4.604 0.002 . 56 107 7 LYS HB2 H 1.717 0.009 . 57 107 7 LYS HB3 H 1.811 0.006 . 58 107 7 LYS HG2 H 1.432 0.005 . 59 107 7 LYS HG3 H 1.456 0.003 . 60 107 7 LYS HD2 H 1.685 0.002 . 61 107 7 LYS HD3 H 1.685 0.002 . 62 107 7 LYS HE2 H 2.994 0.002 . 63 107 7 LYS HE3 H 2.994 0.002 . 64 107 7 LYS CA C 54.305 0.048 . 65 107 7 LYS CB C 32.641 0.037 . 66 107 7 LYS CG C 24.567 0.025 . 67 107 7 LYS CD C 29.258 0.035 . 68 107 7 LYS CE C 42.186 0.061 . 69 107 7 LYS N N 122.742 0.010 . 70 108 8 PRO HA H 4.508 0.003 . 71 108 8 PRO HB2 H 1.926 0.007 . 72 108 8 PRO HB3 H 2.314 0.003 . 73 108 8 PRO HG2 H 2.028 0.067 . 74 108 8 PRO HG3 H 2.028 0.067 . 75 108 8 PRO HD2 H 3.644 0.004 . 76 108 8 PRO HD3 H 3.804 0.008 . 77 108 8 PRO C C 175.988 0.000 . 78 108 8 PRO CA C 63.273 0.041 . 79 108 8 PRO CB C 32.188 0.022 . 80 108 8 PRO CG C 27.372 0.059 . 81 108 8 PRO CD C 50.698 0.023 . 82 109 9 THR H H 8.311 0.001 . 83 109 9 THR HA H 4.308 0.008 . 84 109 9 THR HB H 4.231 0.004 . 85 109 9 THR HG2 H 1.187 0.002 . 86 109 9 THR C C 173.520 0.000 . 87 109 9 THR CA C 61.895 0.062 . 88 109 9 THR CB C 69.910 0.105 . 89 109 9 THR CG2 C 21.678 0.038 . 90 109 9 THR N N 114.115 0.011 . 91 110 10 SER H H 8.341 0.004 . 92 110 10 SER HA H 4.514 0.005 . 93 110 10 SER HB2 H 3.864 0.001 . 94 110 10 SER HB3 H 3.919 0.030 . 95 110 10 SER C C 173.685 0.000 . 96 110 10 SER CA C 58.324 0.070 . 97 110 10 SER CB C 63.992 0.018 . 98 110 10 SER N N 117.626 0.015 . 99 111 11 SER H H 8.516 0.008 . 100 111 11 SER HA H 4.542 0.002 . 101 111 11 SER HB2 H 3.917 0.000 . 102 111 11 SER HB3 H 3.982 0.010 . 103 111 11 SER C C 173.448 0.000 . 104 111 11 SER CA C 58.722 0.050 . 105 111 11 SER CB C 63.937 0.092 . 106 111 11 SER N N 118.217 0.012 . 107 112 12 ASP H H 8.431 0.009 . 108 112 12 ASP HA H 4.668 0.008 . 109 112 12 ASP HB2 H 2.639 0.008 . 110 112 12 ASP HB3 H 2.702 0.006 . 111 112 12 ASP C C 176.189 0.000 . 112 112 12 ASP CA C 55.077 0.127 . 113 112 12 ASP CB C 41.044 0.043 . 114 112 12 ASP N N 121.834 0.018 . 115 113 13 GLY H H 8.470 0.003 . 116 113 13 GLY HA2 H 3.984 0.004 . 117 113 13 GLY HA3 H 3.984 0.004 . 118 113 13 GLY C C 173.984 0.000 . 119 113 13 GLY CA C 46.770 0.072 . 120 113 13 GLY N N 109.592 0.011 . 121 114 14 TRP H H 7.971 0.004 . 122 114 14 TRP HA H 4.473 0.005 . 123 114 14 TRP HB2 H 3.260 0.006 . 124 114 14 TRP HB3 H 3.491 0.004 . 125 114 14 TRP HD1 H 7.463 0.011 . 126 114 14 TRP HE1 H 10.339 0.004 . 127 114 14 TRP HE3 H 7.288 0.011 . 128 114 14 TRP HZ2 H 7.116 0.003 . 129 114 14 TRP HZ3 H 6.480 0.006 . 130 114 14 TRP HH2 H 6.799 0.012 . 131 114 14 TRP C C 176.546 0.000 . 132 114 14 TRP CA C 59.002 0.075 . 133 114 14 TRP CB C 28.547 0.059 . 134 114 14 TRP CD1 C 127.705 0.141 . 135 114 14 TRP CE3 C 120.994 0.165 . 136 114 14 TRP CZ2 C 114.302 0.064 . 137 114 14 TRP CZ3 C 120.907 0.007 . 138 114 14 TRP CH2 C 123.434 0.010 . 139 114 14 TRP N N 120.347 0.021 . 140 114 14 TRP NE1 N 130.260 0.026 . 141 115 15 LYS H H 7.389 0.010 . 142 115 15 LYS HA H 3.132 0.002 . 143 115 15 LYS HB2 H 1.390 0.004 . 144 115 15 LYS HB3 H 1.390 0.004 . 145 115 15 LYS HG2 H 0.361 0.004 . 146 115 15 LYS HG3 H 0.549 0.007 . 147 115 15 LYS HD2 H 1.452 0.006 . 148 115 15 LYS HD3 H 1.452 0.006 . 149 115 15 LYS HE2 H 2.790 0.007 . 150 115 15 LYS HE3 H 2.790 0.007 . 151 115 15 LYS C C 176.224 0.000 . 152 115 15 LYS CA C 60.224 0.048 . 153 115 15 LYS CB C 31.942 0.039 . 154 115 15 LYS CG C 24.494 0.022 . 155 115 15 LYS CD C 29.473 0.034 . 156 115 15 LYS CE C 42.018 0.019 . 157 115 15 LYS N N 122.494 0.018 . 158 116 16 ASP H H 7.789 0.003 . 159 116 16 ASP HA H 4.310 0.004 . 160 116 16 ASP HB2 H 2.620 0.004 . 161 116 16 ASP HB3 H 2.620 0.004 . 162 116 16 ASP C C 177.901 0.000 . 163 116 16 ASP CA C 57.456 0.097 . 164 116 16 ASP CB C 40.336 0.076 . 165 116 16 ASP N N 118.605 0.012 . 166 117 17 ASP H H 7.994 0.004 . 167 117 17 ASP HA H 4.399 0.004 . 168 117 17 ASP HB2 H 2.710 0.011 . 169 117 17 ASP HB3 H 2.783 0.004 . 170 117 17 ASP C C 176.807 0.008 . 171 117 17 ASP CA C 57.144 0.115 . 172 117 17 ASP CB C 41.428 0.042 . 173 117 17 ASP N N 120.534 0.022 . 174 118 18 TYR H H 8.384 0.010 . 175 118 18 TYR HA H 4.167 0.005 . 176 118 18 TYR HB2 H 2.806 0.008 . 177 118 18 TYR HB3 H 3.123 0.009 . 178 118 18 TYR HD1 H 7.094 0.006 . 179 118 18 TYR HD2 H 7.094 0.006 . 180 118 18 TYR HE1 H 6.734 0.008 . 181 118 18 TYR HE2 H 6.734 0.008 . 182 118 18 TYR C C 176.874 0.000 . 183 118 18 TYR CA C 62.632 0.072 . 184 118 18 TYR CB C 38.915 0.040 . 185 118 18 TYR CD1 C 132.627 0.028 . 186 118 18 TYR CE1 C 118.044 0.071 . 187 118 18 TYR N N 122.609 0.033 . 188 119 19 LEU H H 8.637 0.005 . 189 119 19 LEU HA H 3.901 0.005 . 190 119 19 LEU HB2 H 1.569 0.006 . 191 119 19 LEU HB3 H 1.847 0.009 . 192 119 19 LEU HG H 1.764 0.003 . 193 119 19 LEU HD1 H 0.892 0.002 . 194 119 19 LEU HD2 H 0.899 0.008 . 195 119 19 LEU C C 178.340 0.000 . 196 119 19 LEU CA C 58.304 0.046 . 197 119 19 LEU CB C 41.720 0.037 . 198 119 19 LEU CG C 27.187 0.065 . 199 119 19 LEU CD1 C 23.846 0.070 . 200 119 19 LEU CD2 C 24.971 0.056 . 201 119 19 LEU N N 118.147 0.011 . 202 120 20 SER H H 7.902 0.009 . 203 120 20 SER HA H 4.152 0.010 . 204 120 20 SER HB2 H 4.018 0.005 . 205 120 20 SER HB3 H 4.018 0.005 . 206 120 20 SER C C 176.620 0.000 . 207 120 20 SER CA C 61.744 0.076 . 208 120 20 SER CB C 62.567 0.078 . 209 120 20 SER N N 114.699 0.032 . 210 121 21 ARG H H 7.754 0.004 . 211 121 21 ARG HA H 3.970 0.006 . 212 121 21 ARG HB2 H 1.794 0.008 . 213 121 21 ARG HB3 H 1.883 0.002 . 214 121 21 ARG HG2 H 1.507 0.003 . 215 121 21 ARG HG3 H 1.507 0.003 . 216 121 21 ARG HD2 H 3.084 0.001 . 217 121 21 ARG HD3 H 3.153 0.009 . 218 121 21 ARG C C 178.647 0.000 . 219 121 21 ARG CA C 59.580 0.072 . 220 121 21 ARG CB C 29.815 0.071 . 221 121 21 ARG CG C 27.740 0.077 . 222 121 21 ARG CD C 43.782 0.026 . 223 121 21 ARG N N 122.254 0.020 . 224 122 22 LEU H H 8.331 0.003 . 225 122 22 LEU HA H 3.830 0.008 . 226 122 22 LEU HB2 H 1.252 0.005 . 227 122 22 LEU HB3 H 1.930 0.006 . 228 122 22 LEU HG H 1.483 0.010 . 229 122 22 LEU HD1 H 0.496 0.004 . 230 122 22 LEU HD2 H 0.768 0.005 . 231 122 22 LEU C C 177.770 0.000 . 232 122 22 LEU CA C 57.552 0.072 . 233 122 22 LEU CB C 42.165 0.015 . 234 122 22 LEU CG C 26.149 0.049 . 235 122 22 LEU CD1 C 22.607 0.103 . 236 122 22 LEU CD2 C 26.794 0.046 . 237 122 22 LEU N N 119.620 0.010 . 238 123 23 SER H H 7.955 0.006 . 239 123 23 SER HA H 4.262 0.004 . 240 123 23 SER HB2 H 4.019 0.002 . 241 123 23 SER HB3 H 4.019 0.002 . 242 123 23 SER C C 174.173 0.000 . 243 123 23 SER CA C 61.382 0.102 . 244 123 23 SER CB C 63.279 0.125 . 245 123 23 SER N N 111.453 0.018 . 246 124 24 ARG H H 7.173 0.007 . 247 124 24 ARG HA H 4.364 0.005 . 248 124 24 ARG HB2 H 1.729 0.006 . 249 124 24 ARG HB3 H 2.085 0.006 . 250 124 24 ARG HG2 H 1.662 0.004 . 251 124 24 ARG HG3 H 1.782 0.007 . 252 124 24 ARG HD2 H 3.168 0.004 . 253 124 24 ARG HD3 H 3.206 0.007 . 254 124 24 ARG C C 175.255 0.000 . 255 124 24 ARG CA C 56.056 0.056 . 256 124 24 ARG CB C 30.655 0.051 . 257 124 24 ARG CG C 27.556 0.074 . 258 124 24 ARG CD C 43.412 0.049 . 259 124 24 ARG N N 119.236 0.010 . 260 125 25 LEU H H 7.525 0.005 . 261 125 25 LEU HA H 4.514 0.003 . 262 125 25 LEU HB2 H 1.515 0.003 . 263 125 25 LEU HB3 H 1.971 0.009 . 264 125 25 LEU HG H 1.867 0.010 . 265 125 25 LEU HD1 H 0.740 0.007 . 266 125 25 LEU HD2 H 0.798 0.007 . 267 125 25 LEU C C 175.583 0.000 . 268 125 25 LEU CA C 54.306 0.071 . 269 125 25 LEU CB C 42.636 0.066 . 270 125 25 LEU CG C 26.677 0.307 . 271 125 25 LEU CD1 C 22.209 0.018 . 272 125 25 LEU CD2 C 25.854 0.021 . 273 125 25 LEU N N 120.790 0.016 . 274 126 26 SER H H 8.914 0.005 . 275 126 26 SER HA H 4.577 0.006 . 276 126 26 SER HB2 H 4.022 0.006 . 277 126 26 SER HB3 H 4.435 0.006 . 278 126 26 SER C C 174.129 0.000 . 279 126 26 SER CA C 56.609 0.061 . 280 126 26 SER CB C 65.717 0.026 . 281 126 26 SER N N 116.088 0.112 . 282 127 27 LYS H H 9.296 0.003 . 283 127 27 LYS HA H 3.870 0.003 . 284 127 27 LYS HB2 H 1.852 0.005 . 285 127 27 LYS HB3 H 1.912 0.007 . 286 127 27 LYS HG2 H 1.257 0.009 . 287 127 27 LYS HG3 H 1.394 0.004 . 288 127 27 LYS HD2 H 1.724 0.001 . 289 127 27 LYS HD3 H 1.765 0.006 . 290 127 27 LYS HE2 H 3.052 0.006 . 291 127 27 LYS HE3 H 3.052 0.006 . 292 127 27 LYS C C 176.879 0.000 . 293 127 27 LYS CA C 61.485 0.083 . 294 127 27 LYS CB C 31.903 0.055 . 295 127 27 LYS CG C 25.950 0.031 . 296 127 27 LYS CD C 29.790 0.029 . 297 127 27 LYS CE C 42.412 0.039 . 298 127 27 LYS N N 121.289 0.022 . 299 128 28 ASN H H 8.730 0.005 . 300 128 28 ASN HA H 4.493 0.005 . 301 128 28 ASN HB2 H 2.734 0.002 . 302 128 28 ASN HB3 H 2.734 0.002 . 303 128 28 ASN HD21 H 7.700 0.001 . 304 128 28 ASN HD22 H 6.982 0.002 . 305 128 28 ASN C C 177.750 0.000 . 306 128 28 ASN CA C 56.794 0.041 . 307 128 28 ASN CB C 37.865 0.020 . 308 128 28 ASN N N 116.550 0.015 . 309 128 28 ASN ND2 N 112.371 0.008 . 310 129 29 GLN H H 7.950 0.002 . 311 129 29 GLN HA H 4.111 0.006 . 312 129 29 GLN HB2 H 2.509 0.010 . 313 129 29 GLN HB3 H 1.963 0.000 . 314 129 29 GLN HG2 H 2.461 0.004 . 315 129 29 GLN HG3 H 2.461 0.004 . 316 129 29 GLN HE21 H 7.639 0.004 . 317 129 29 GLN HE22 H 6.895 0.003 . 318 129 29 GLN C C 178.673 0.000 . 319 129 29 GLN CA C 58.811 0.065 . 320 129 29 GLN CB C 29.844 0.025 . 321 129 29 GLN CG C 34.911 0.025 . 322 129 29 GLN N N 120.485 0.026 . 323 129 29 GLN NE2 N 112.443 0.021 . 324 130 30 LEU H H 8.801 0.005 . 325 130 30 LEU HA H 4.024 0.006 . 326 130 30 LEU HB2 H 1.329 0.006 . 327 130 30 LEU HB3 H 2.136 0.007 . 328 130 30 LEU HG H 1.737 0.010 . 329 130 30 LEU HD1 H 0.890 0.007 . 330 130 30 LEU HD2 H 0.867 0.009 . 331 130 30 LEU C C 177.417 0.000 . 332 130 30 LEU CA C 58.292 0.049 . 333 130 30 LEU CB C 43.396 0.061 . 334 130 30 LEU CG C 27.435 0.052 . 335 130 30 LEU CD1 C 25.283 0.091 . 336 130 30 LEU CD2 C 26.733 0.038 . 337 130 30 LEU N N 123.353 0.016 . 338 131 31 MET H H 8.546 0.003 . 339 131 31 MET HA H 3.900 0.005 . 340 131 31 MET HB2 H 1.987 0.007 . 341 131 31 MET HB3 H 2.284 0.012 . 342 131 31 MET HG2 H 2.213 0.014 . 343 131 31 MET HG3 H 2.795 0.006 . 344 131 31 MET HE H 2.051 0.006 . 345 131 31 MET C C 175.662 0.000 . 346 131 31 MET CA C 60.287 0.060 . 347 131 31 MET CB C 33.669 0.052 . 348 131 31 MET CG C 32.204 0.050 . 349 131 31 MET CE C 16.310 0.009 . 350 131 31 MET N N 118.738 0.008 . 351 132 32 ALA H H 7.490 0.003 . 352 132 32 ALA HA H 4.046 0.005 . 353 132 32 ALA HB H 1.506 0.006 . 354 132 32 ALA C C 179.173 0.000 . 355 132 32 ALA CA C 55.071 0.068 . 356 132 32 ALA CB C 17.954 0.063 . 357 132 32 ALA N N 119.081 0.016 . 358 133 33 LEU H H 7.956 0.045 . 359 133 33 LEU HA H 4.242 0.002 . 360 133 33 LEU HB2 H 1.609 0.005 . 361 133 33 LEU HB3 H 1.972 0.007 . 362 133 33 LEU HG H 1.611 0.003 . 363 133 33 LEU HD1 H 0.976 0.007 . 364 133 33 LEU HD2 H 0.892 0.011 . 365 133 33 LEU C C 176.742 0.000 . 366 133 33 LEU CA C 57.982 0.055 . 367 133 33 LEU CB C 42.364 0.102 . 368 133 33 LEU CG C 27.205 0.139 . 369 133 33 LEU CD1 C 23.459 0.019 . 370 133 33 LEU CD2 C 26.656 0.030 . 371 133 33 LEU N N 121.097 0.018 . 372 134 34 ALA H H 8.594 0.005 . 373 134 34 ALA HA H 4.007 0.007 . 374 134 34 ALA HB H 1.525 0.007 . 375 134 34 ALA C C 177.746 0.000 . 376 134 34 ALA CA C 55.870 0.096 . 377 134 34 ALA CB C 17.697 0.084 . 378 134 34 ALA N N 121.410 0.017 . 379 135 35 LEU H H 8.204 0.006 . 380 135 35 LEU HA H 4.240 0.008 . 381 135 35 LEU HB2 H 1.710 0.006 . 382 135 35 LEU HB3 H 1.997 0.008 . 383 135 35 LEU HG H 1.751 0.013 . 384 135 35 LEU HD1 H 0.973 0.006 . 385 135 35 LEU HD2 H 0.991 0.007 . 386 135 35 LEU C C 177.073 0.000 . 387 135 35 LEU CA C 58.876 0.090 . 388 135 35 LEU CB C 42.061 0.064 . 389 135 35 LEU CG C 27.062 0.105 . 390 135 35 LEU CD1 C 25.860 0.026 . 391 135 35 LEU CD2 C 25.303 0.028 . 392 135 35 LEU N N 116.943 0.015 . 393 136 36 LYS H H 7.850 0.006 . 394 136 36 LYS HA H 4.156 0.023 . 395 136 36 LYS HB2 H 2.009 0.004 . 396 136 36 LYS HB3 H 2.121 0.010 . 397 136 36 LYS HG2 H 1.399 0.003 . 398 136 36 LYS HG3 H 1.575 0.004 . 399 136 36 LYS HD2 H 1.714 0.008 . 400 136 36 LYS HD3 H 1.714 0.008 . 401 136 36 LYS HE2 H 2.970 0.009 . 402 136 36 LYS HE3 H 2.970 0.009 . 403 136 36 LYS C C 178.397 0.000 . 404 136 36 LYS CA C 59.589 0.060 . 405 136 36 LYS CB C 32.362 0.030 . 406 136 36 LYS CG C 24.870 0.048 . 407 136 36 LYS CD C 29.491 0.063 . 408 136 36 LYS CE C 42.134 0.030 . 409 136 36 LYS N N 119.793 0.015 . 410 137 37 LEU H H 8.635 0.005 . 411 137 37 LEU HA H 4.111 0.011 . 412 137 37 LEU HB2 H 1.307 0.010 . 413 137 37 LEU HB3 H 2.088 0.005 . 414 137 37 LEU HG H 1.933 0.009 . 415 137 37 LEU HD1 H 0.856 0.005 . 416 137 37 LEU HD2 H 1.027 0.006 . 417 137 37 LEU C C 178.849 0.000 . 418 137 37 LEU CA C 57.863 0.057 . 419 137 37 LEU CB C 43.446 0.067 . 420 137 37 LEU CG C 27.017 0.019 . 421 137 37 LEU CD1 C 23.050 0.024 . 422 137 37 LEU CD2 C 26.987 0.043 . 423 137 37 LEU N N 119.409 0.008 . 424 138 38 LYS H H 8.825 0.008 . 425 138 38 LYS HA H 4.006 0.010 . 426 138 38 LYS HB2 H 1.938 0.009 . 427 138 38 LYS HB3 H 2.043 0.011 . 428 138 38 LYS HG2 H 0.653 0.006 . 429 138 38 LYS HG3 H 0.839 0.011 . 430 138 38 LYS HD2 H 1.369 0.007 . 431 138 38 LYS HD3 H 1.607 0.006 . 432 138 38 LYS HE2 H 2.428 0.009 . 433 138 38 LYS HE3 H 2.653 0.006 . 434 138 38 LYS C C 177.053 0.000 . 435 138 38 LYS CA C 57.966 0.058 . 436 138 38 LYS CB C 31.558 0.049 . 437 138 38 LYS CG C 24.293 0.047 . 438 138 38 LYS CD C 28.146 0.039 . 439 138 38 LYS CE C 42.299 0.027 . 440 138 38 LYS N N 122.138 0.027 . 441 139 39 GLN H H 8.751 0.008 . 442 139 39 GLN HA H 3.839 0.005 . 443 139 39 GLN HB2 H 2.286 0.005 . 444 139 39 GLN HB3 H 2.433 0.006 . 445 139 39 GLN HG2 H 2.428 0.006 . 446 139 39 GLN HG3 H 2.564 0.008 . 447 139 39 GLN HE21 H 7.639 0.004 . 448 139 39 GLN HE22 H 6.901 0.002 . 449 139 39 GLN C C 176.983 0.000 . 450 139 39 GLN CA C 59.505 0.072 . 451 139 39 GLN CB C 28.537 0.018 . 452 139 39 GLN CG C 34.306 0.026 . 453 139 39 GLN N N 118.950 0.018 . 454 139 39 GLN NE2 N 111.487 0.018 . 455 140 40 GLN H H 7.943 0.010 . 456 140 40 GLN HA H 4.084 0.008 . 457 140 40 GLN HB2 H 2.104 0.005 . 458 140 40 GLN HB3 H 2.203 0.005 . 459 140 40 GLN HG2 H 2.397 0.010 . 460 140 40 GLN HG3 H 2.614 0.005 . 461 140 40 GLN HE21 H 7.460 0.002 . 462 140 40 GLN HE22 H 6.767 0.009 . 463 140 40 GLN C C 176.849 0.000 . 464 140 40 GLN CA C 58.636 0.083 . 465 140 40 GLN CB C 28.467 0.020 . 466 140 40 GLN CG C 34.389 0.037 . 467 140 40 GLN N N 117.331 0.015 . 468 140 40 GLN NE2 N 110.581 0.013 . 469 141 41 GLN H H 7.733 0.007 . 470 141 41 GLN HA H 4.077 0.004 . 471 141 41 GLN HB2 H 2.113 0.002 . 472 141 41 GLN HB3 H 2.241 0.004 . 473 141 41 GLN HG2 H 2.220 0.007 . 474 141 41 GLN HG3 H 2.502 0.004 . 475 141 41 GLN HE21 H 7.563 0.004 . 476 141 41 GLN HE22 H 6.799 0.002 . 477 141 41 GLN C C 176.928 0.000 . 478 141 41 GLN CA C 58.268 0.062 . 479 141 41 GLN CB C 28.823 0.055 . 480 141 41 GLN CG C 34.003 0.028 . 481 141 41 GLN N N 119.268 0.011 . 482 141 41 GLN NE2 N 111.604 0.016 . 483 142 42 LEU H H 7.890 0.008 . 484 142 42 LEU HA H 4.045 0.003 . 485 142 42 LEU HB2 H 1.316 0.007 . 486 142 42 LEU HB3 H 1.562 0.007 . 487 142 42 LEU HG H 1.428 0.008 . 488 142 42 LEU HD1 H 0.498 0.003 . 489 142 42 LEU HD2 H 0.063 0.003 . 490 142 42 LEU C C 177.349 0.000 . 491 142 42 LEU CA C 56.398 0.052 . 492 142 42 LEU CB C 42.133 0.033 . 493 142 42 LEU CG C 26.380 0.047 . 494 142 42 LEU CD1 C 22.660 0.065 . 495 142 42 LEU CD2 C 24.525 0.047 . 496 142 42 LEU N N 119.599 0.019 . 497 143 43 GLU H H 7.919 0.005 . 498 143 43 GLU HA H 4.175 0.008 . 499 143 43 GLU HB2 H 2.033 0.003 . 500 143 43 GLU HB3 H 2.070 0.005 . 501 143 43 GLU HG2 H 2.257 0.003 . 502 143 43 GLU HG3 H 2.413 0.003 . 503 143 43 GLU C C 175.535 0.000 . 504 143 43 GLU CA C 57.176 0.066 . 505 143 43 GLU CB C 29.921 0.024 . 506 143 43 GLU CG C 36.595 0.028 . 507 143 43 GLU N N 118.654 0.005 . 508 144 44 GLN H H 7.855 0.009 . 509 144 44 GLN HA H 4.303 0.003 . 510 144 44 GLN HB2 H 2.042 0.003 . 511 144 44 GLN HB3 H 2.180 0.006 . 512 144 44 GLN HG2 H 2.415 0.002 . 513 144 44 GLN HG3 H 2.415 0.002 . 514 144 44 GLN HE21 H 7.550 0.001 . 515 144 44 GLN HE22 H 6.840 0.000 . 516 144 44 GLN C C 174.476 0.000 . 517 144 44 GLN CA C 56.170 0.046 . 518 144 44 GLN CB C 29.450 0.038 . 519 144 44 GLN CG C 33.961 0.028 . 520 144 44 GLN N N 119.378 0.062 . 521 144 44 GLN NE2 N 112.330 0.002 . 522 145 45 GLY H H 7.893 0.001 . 523 145 45 GLY HA2 H 3.746 0.002 . 524 145 45 GLY HA3 H 3.746 0.002 . 525 145 45 GLY CA C 46.341 0.095 . 526 145 45 GLY N N 115.415 0.010 . stop_ save_