data_36064 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of heterodimeric coiled-coil domain of Drosophila GABAB receptor 1 and 2 ; _BMRB_accession_number 36064 _BMRB_flat_file_name bmr36064.str _Entry_type original _Submission_date 2017-03-10 _Accession_date 2017-06-04 _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 Liu X. . . 2 Zhang S. . . 3 Liu J. . . 4 Zhang C. X. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 497 "13C chemical shifts" 346 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-12 original BMRB . stop_ _Original_release_date 2017-06-04 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of heterodimeric coiled-coil domain of Drosophila GABAB receptor 1 and 2 ; _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 Liu X. . . 2 Zhang S. . . 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 'Metabotropic GABA-B receptor subtype 1, Metabotropic GABA-B receptor subtype 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 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 'Metabotropic GABA-B receptor subtype 1' _Molecular_mass 5412.098 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 44 _Mol_residue_sequence ; MDSKEDEERYQKLVTENEQL QRLITQKEEKIRVLRQRLVE RGDA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ASP 3 3 SER 4 4 LYS 5 5 GLU 6 6 ASP 7 7 GLU 8 8 GLU 9 9 ARG 10 10 TYR 11 11 GLN 12 12 LYS 13 13 LEU 14 14 VAL 15 15 THR 16 16 GLU 17 17 ASN 18 18 GLU 19 19 GLN 20 20 LEU 21 21 GLN 22 22 ARG 23 23 LEU 24 24 ILE 25 25 THR 26 26 GLN 27 27 LYS 28 28 GLU 29 29 GLU 30 30 LYS 31 31 ILE 32 32 ARG 33 33 VAL 34 34 LEU 35 35 ARG 36 36 GLN 37 37 ARG 38 38 LEU 39 39 VAL 40 40 GLU 41 41 ARG 42 42 GLY 43 43 ASP 44 44 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Metabotropic GABA-B receptor subtype 2' _Molecular_mass 5147.888 _Mol_thiol_state 'not present' _Details . _Residue_count 45 _Mol_residue_sequence ; GPLGSSVSELEQRLRDVKNT NSRFRKALMEKENELQALIR KLGPE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 95 GLY 2 96 PRO 3 97 LEU 4 98 GLY 5 99 SER 6 100 SER 7 101 VAL 8 102 SER 9 103 GLU 10 104 LEU 11 105 GLU 12 106 GLN 13 107 ARG 14 108 LEU 15 109 ARG 16 110 ASP 17 111 VAL 18 112 LYS 19 113 ASN 20 114 THR 21 115 ASN 22 116 SER 23 117 ARG 24 118 PHE 25 119 ARG 26 120 LYS 27 121 ALA 28 122 LEU 29 123 MET 30 124 GLU 31 125 LYS 32 126 GLU 33 127 ASN 34 128 GLU 35 129 LEU 36 130 GLN 37 131 ALA 38 132 LEU 39 133 ILE 40 134 ARG 41 135 LYS 42 136 LEU 43 137 GLY 44 138 PRO 45 139 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 'Fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster 'GABA-B-R1, CG15274' $entity_2 'Fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster 'GABA-B-R2, CG6706' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . BL21(DE3) . $entity_2 'recombinant technology' . . . BL21(DE3) . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 20 mM PBS, 100 mM NaCl, 0.02 mg/mL NaN3, 0.8 mM [U-99% 15N] coiled-coil domain of Drosophila GABAB receptor 1, 0.8 mM [U-99% 15N] coiled-coil domain of Drosophila GABAB receptor 2, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling NaCl 100 mM 'natural abundance' NaN3 0.02 mg/mL 'natural abundance' PBS 20 mM 'natural abundance' $entity_1 0.8 mM '[U-99% 15N]' $entity_2 0.8 mM '[U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 20 mM PBS, 100 mM NaCl, 0.02 mg/mL NaN3, 0.7 mM [U-13C; U-15N] coiled-coil domain of Drosophila GABAB receptor 1, 0.7 mM [U-13C; U-15N] coiled-coil domain of Drosophila GABAB receptor 2, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling NaCl 100 mM 'natural abundance' NaN3 0.02 mg/mL 'natural abundance' PBS 20 mM 'natural abundance' $entity_1 0.7 mM '[U-13C; U-15N]' $entity_2 0.7 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version 1.2.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CcpNMR _Version 2.3 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model 'DD2 600' _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-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HNCO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 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' 120 . mM pH 7.0 . pH pressure 1 . atm temperature 293 . 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 . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 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' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D CCH-TOCSY' '3D HCCH-TOCSY' '3D HNCO' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 2 2 ASP HA H 4.728 0.002 1 2 2 2 ASP HB2 H 2.658 0.004 2 3 2 2 ASP HB3 H 2.739 0.005 2 4 2 2 ASP C C 175.890 . 1 5 2 2 ASP CA C 54.344 0.007 1 6 2 2 ASP CB C 41.739 0.041 1 7 3 3 SER H H 8.747 0.003 1 8 3 3 SER HA H 4.517 0.006 1 9 3 3 SER HB2 H 3.922 0.007 2 10 3 3 SER HB3 H 4.055 0.007 2 11 3 3 SER C C 175.267 . 1 12 3 3 SER CA C 58.502 0.026 1 13 3 3 SER CB C 63.935 0.092 1 14 3 3 SER N N 117.837 0.039 1 15 4 4 LYS H H 8.586 0.001 1 16 4 4 LYS HA H 4.190 0.004 1 17 4 4 LYS HB2 H 1.883 0.005 1 18 4 4 LYS HG2 H 1.442 0.006 2 19 4 4 LYS HG3 H 1.495 0.011 2 20 4 4 LYS HD2 H 1.706 0.003 1 21 4 4 LYS HE2 H 3.003 0.004 1 22 4 4 LYS C C 178.404 . 1 23 4 4 LYS CA C 58.589 0.072 1 24 4 4 LYS CB C 32.379 0.046 1 25 4 4 LYS CG C 24.797 0.073 1 26 4 4 LYS CD C 29.184 0.042 1 27 4 4 LYS CE C 42.153 0.01 1 28 4 4 LYS N N 124.243 0.057 1 29 5 5 GLU H H 8.520 0.002 1 30 5 5 GLU HA H 4.143 . 1 31 5 5 GLU HB2 H 2.032 0.004 1 32 5 5 GLU HG2 H 2.321 0.001 1 33 5 5 GLU CA C 58.883 . 1 34 5 5 GLU CB C 29.322 0.027 1 35 5 5 GLU CG C 36.748 0.037 1 36 5 5 GLU N N 119.919 0.032 1 37 6 6 ASP H H 8.089 0.005 1 38 6 6 ASP HA H 4.558 0.001 1 39 6 6 ASP HB2 H 2.803 0.005 2 40 6 6 ASP HB3 H 2.575 0.004 2 41 6 6 ASP CA C 56.951 0.004 1 42 6 6 ASP CB C 40.774 0.085 1 43 6 6 ASP N N 121.182 0.038 1 44 7 7 GLU H H 8.193 0.004 1 45 7 7 GLU HA H 4.217 0.004 1 46 7 7 GLU HB2 H 2.157 0.005 2 47 7 7 GLU HB3 H 2.352 0.009 2 48 7 7 GLU N N 121.194 0.045 1 49 8 8 GLU H H 8.178 0.001 1 50 8 8 GLU HA H 4.126 0.003 1 51 8 8 GLU HB2 H 2.174 0.0 1 52 8 8 GLU HG2 H 2.454 0.0 1 53 8 8 GLU C C 178.200 . 1 54 8 8 GLU N N 119.882 0.119 1 55 9 9 ARG H H 8.178 0.004 1 56 9 9 ARG HA H 4.015 0.003 1 57 9 9 ARG HB2 H 1.993 0.008 2 58 9 9 ARG HB3 H 2.085 0.007 2 59 9 9 ARG HG2 H 1.678 0.007 2 60 9 9 ARG HG3 H 1.829 0.005 2 61 9 9 ARG HD2 H 3.263 . 1 62 9 9 ARG C C 178.650 . 1 63 9 9 ARG CA C 59.668 0.072 1 64 9 9 ARG CB C 30.150 0.036 1 65 9 9 ARG CG C 27.781 0.048 1 66 9 9 ARG CD C 43.503 . 1 67 9 9 ARG N N 120.841 0.036 1 68 10 10 TYR H H 8.285 0.004 1 69 10 10 TYR HA H 3.994 0.008 1 70 10 10 TYR HB2 H 3.363 0.002 2 71 10 10 TYR HB3 H 3.045 0.003 2 72 10 10 TYR HD1 H 6.979 0.005 1 73 10 10 TYR HD2 H 6.979 0.005 1 74 10 10 TYR HE1 H 6.779 0.003 1 75 10 10 TYR HE2 H 6.779 0.003 1 76 10 10 TYR C C 175.986 . 1 77 10 10 TYR CA C 62.089 0.048 1 78 10 10 TYR CB C 37.974 0.054 1 79 10 10 TYR N N 119.651 0.036 1 80 11 11 GLN H H 8.277 0.003 1 81 11 11 GLN HA H 3.758 0.005 1 82 11 11 GLN HB2 H 2.200 0.005 1 83 11 11 GLN HG2 H 2.642 0.005 1 84 11 11 GLN HE21 H 6.955 0.004 1 85 11 11 GLN HE22 H 7.745 0.004 1 86 11 11 GLN C C 178.972 . 1 87 11 11 GLN CA C 58.448 0.056 1 88 11 11 GLN CB C 27.901 0.063 1 89 11 11 GLN CG C 33.470 0.026 1 90 11 11 GLN N N 117.440 0.042 1 91 11 11 GLN NE2 N 112.224 0.024 1 92 12 12 LYS H H 8.184 0.006 1 93 12 12 LYS HA H 4.028 0.009 1 94 12 12 LYS HB2 H 1.944 0.005 1 95 12 12 LYS HG2 H 1.627 . 2 96 12 12 LYS HG3 H 1.433 0.005 2 97 12 12 LYS HD2 H 1.680 0.001 1 98 12 12 LYS HE2 H 2.984 0.008 1 99 12 12 LYS CA C 59.527 0.066 1 100 12 12 LYS CB C 32.500 0.036 1 101 12 12 LYS CG C 25.573 0.006 1 102 12 12 LYS CD C 29.409 . 1 103 12 12 LYS CE C 42.246 . 1 104 12 12 LYS N N 119.663 0.027 1 105 13 13 LEU H H 7.825 0.004 1 106 13 13 LEU HA H 4.003 0.007 1 107 13 13 LEU HB2 H 1.104 0.01 2 108 13 13 LEU HB3 H 1.968 0.008 2 109 13 13 LEU HG H 1.683 0.006 1 110 13 13 LEU HD1 H 0.823 0.005 2 111 13 13 LEU HD2 H 0.801 0.005 2 112 13 13 LEU C C 178.500 . 1 113 13 13 LEU CA C 58.172 0.039 1 114 13 13 LEU CB C 42.537 0.088 1 115 13 13 LEU CG C 27.892 . 1 116 13 13 LEU CD1 C 26.792 0.046 2 117 13 13 LEU CD2 C 23.441 0.059 2 118 13 13 LEU N N 121.567 0.047 1 119 14 14 VAL H H 8.173 0.003 1 120 14 14 VAL HA H 3.472 0.004 1 121 14 14 VAL HB H 1.945 0.003 1 122 14 14 VAL HG1 H 0.532 0.003 2 123 14 14 VAL HG2 H 0.860 0.004 2 124 14 14 VAL C C 179.606 . 1 125 14 14 VAL CA C 67.264 0.065 1 126 14 14 VAL CB C 31.604 0.039 1 127 14 14 VAL CG1 C 22.935 0.033 2 128 14 14 VAL CG2 C 21.272 0.022 2 129 14 14 VAL N N 120.827 0.043 1 130 15 15 THR H H 8.003 0.003 1 131 15 15 THR HA H 3.983 0.005 1 132 15 15 THR HB H 4.220 0.004 1 133 15 15 THR HG2 H 1.280 0.005 1 134 15 15 THR C C 176.901 . 1 135 15 15 THR CA C 66.672 0.043 1 136 15 15 THR CB C 68.821 0.081 1 137 15 15 THR CG2 C 21.944 0.096 1 138 15 15 THR N N 116.796 0.03 1 139 16 16 GLU H H 8.325 0.005 1 140 16 16 GLU HA H 4.048 0.007 1 141 16 16 GLU HB2 H 2.177 0.009 2 142 16 16 GLU HB3 H 2.029 0.007 2 143 16 16 GLU HG2 H 2.426 0.002 2 144 16 16 GLU HG3 H 2.088 0.006 2 145 16 16 GLU C C 178.601 . 1 146 16 16 GLU CA C 59.805 0.091 1 147 16 16 GLU CB C 30.006 0.092 1 148 16 16 GLU CG C 37.352 0.059 1 149 16 16 GLU N N 123.686 0.04 1 150 17 17 ASN H H 8.996 0.003 1 151 17 17 ASN HA H 4.596 0.003 1 152 17 17 ASN HB2 H 2.859 0.003 2 153 17 17 ASN HB3 H 3.206 0.0 2 154 17 17 ASN C C 177.870 . 1 155 17 17 ASN CA C 56.094 0.055 1 156 17 17 ASN CB C 36.944 0.037 1 157 17 17 ASN N N 120.373 0.042 1 158 18 18 GLU H H 7.911 0.006 1 159 18 18 GLU HA H 4.088 0.01 1 160 18 18 GLU HB2 H 2.132 0.011 2 161 18 18 GLU HB3 H 2.290 0.005 2 162 18 18 GLU HG2 H 2.531 0.005 2 163 18 18 GLU HG3 H 2.284 0.003 2 164 18 18 GLU CA C 59.718 0.053 1 165 18 18 GLU CB C 29.404 0.07 1 166 18 18 GLU CG C 36.411 0.031 1 167 18 18 GLU N N 120.666 0.037 1 168 19 19 GLN H H 7.813 0.004 1 169 19 19 GLN HA H 4.086 0.011 1 170 19 19 GLN HB2 H 2.202 0.007 2 171 19 19 GLN HB3 H 2.329 0.007 2 172 19 19 GLN HG2 H 2.439 0.008 2 173 19 19 GLN HG3 H 2.505 0.016 2 174 19 19 GLN HE21 H 7.409 0.005 1 175 19 19 GLN HE22 H 6.888 0.003 1 176 19 19 GLN C C 179.135 . 1 177 19 19 GLN CA C 58.658 0.13 1 178 19 19 GLN CB C 27.823 0.055 1 179 19 19 GLN CG C 33.437 0.058 1 180 19 19 GLN N N 120.015 0.039 1 181 19 19 GLN NE2 N 111.507 0.036 1 182 20 20 LEU H H 9.015 0.004 1 183 20 20 LEU HA H 4.010 0.002 1 184 20 20 LEU HB2 H 1.211 0.007 2 185 20 20 LEU HB3 H 2.217 0.0 2 186 20 20 LEU HG H 2.012 0.006 1 187 20 20 LEU HD1 H 1.094 0.003 2 188 20 20 LEU HD2 H 0.890 0.005 2 189 20 20 LEU CA C 58.342 0.077 1 190 20 20 LEU CB C 42.608 0.063 1 191 20 20 LEU CG C 27.252 0.049 1 192 20 20 LEU CD1 C 27.597 0.047 2 193 20 20 LEU CD2 C 23.548 0.021 2 194 20 20 LEU N N 120.953 0.039 1 195 21 21 GLN H H 8.107 0.005 1 196 21 21 GLN HA H 3.522 0.006 1 197 21 21 GLN HB2 H 2.023 0.003 2 198 21 21 GLN HB3 H 1.938 0.002 2 199 21 21 GLN HG2 H 2.009 0.007 2 200 21 21 GLN HG3 H 2.098 0.007 2 201 21 21 GLN HE21 H 7.077 0.002 1 202 21 21 GLN HE22 H 6.867 0.001 1 203 21 21 GLN CA C 59.242 0.044 1 204 21 21 GLN CB C 28.561 0.056 1 205 21 21 GLN CG C 34.418 0.047 1 206 21 21 GLN N N 117.559 0.035 1 207 21 21 GLN NE2 N 112.211 0.033 1 208 22 22 ARG H H 7.580 0.004 1 209 22 22 ARG HA H 4.072 0.002 1 210 22 22 ARG HB2 H 1.970 0.008 2 211 22 22 ARG HB3 H 1.908 0.006 2 212 22 22 ARG HG2 H 1.846 0.005 2 213 22 22 ARG HG3 H 1.609 0.006 2 214 22 22 ARG HD2 H 3.274 0.003 1 215 22 22 ARG CA C 59.548 0.076 1 216 22 22 ARG CB C 29.955 0.063 1 217 22 22 ARG CG C 27.965 0.118 1 218 22 22 ARG CD C 43.498 0.007 1 219 22 22 ARG N N 119.473 0.08 1 220 23 23 LEU H H 8.016 0.003 1 221 23 23 LEU HA H 4.104 0.006 1 222 23 23 LEU HB2 H 2.007 0.003 2 223 23 23 LEU HB3 H 1.531 0.005 2 224 23 23 LEU HG H 1.774 0.006 1 225 23 23 LEU HD1 H 0.937 0.014 2 226 23 23 LEU HD2 H 0.905 0.009 2 227 23 23 LEU CA C 57.968 0.134 1 228 23 23 LEU CB C 42.373 0.052 1 229 23 23 LEU CG C 26.967 0.067 1 230 23 23 LEU CD1 C 24.910 0.088 2 231 23 23 LEU CD2 C 23.376 0.046 2 232 23 23 LEU N N 121.095 0.074 1 233 24 24 ILE H H 8.668 0.005 1 234 24 24 ILE HA H 3.334 0.005 1 235 24 24 ILE HB H 1.808 0.008 1 236 24 24 ILE HG12 H 1.881 0.01 2 237 24 24 ILE HG13 H 0.546 0.009 2 238 24 24 ILE HG2 H 0.820 0.006 1 239 24 24 ILE HD1 H 0.802 0.004 1 240 24 24 ILE C C 177.669 . 1 241 24 24 ILE CA C 66.892 0.058 1 242 24 24 ILE CB C 38.218 0.048 1 243 24 24 ILE CG1 C 31.535 0.054 1 244 24 24 ILE CG2 C 17.505 0.038 1 245 24 24 ILE CD1 C 13.969 0.066 1 246 24 24 ILE N N 121.295 0.057 1 247 25 25 THR H H 8.081 0.004 1 248 25 25 THR HA H 3.989 0.008 1 249 25 25 THR HB H 4.258 0.009 1 250 25 25 THR HG2 H 1.284 0.004 1 251 25 25 THR C C 176.796 . 1 252 25 25 THR CA C 66.657 0.042 1 253 25 25 THR CB C 68.775 0.071 1 254 25 25 THR CG2 C 21.986 0.03 1 255 25 25 THR N N 116.228 0.031 1 256 26 26 GLN H H 8.050 0.003 1 257 26 26 GLN HA H 4.115 0.005 1 258 26 26 GLN HB2 H 2.308 0.006 2 259 26 26 GLN HB3 H 2.165 0.007 2 260 26 26 GLN HG2 H 2.626 0.005 2 261 26 26 GLN HG3 H 2.336 0.005 2 262 26 26 GLN HE21 H 6.805 0.001 1 263 26 26 GLN HE22 H 7.507 0.002 1 264 26 26 GLN C C 179.539 . 1 265 26 26 GLN CA C 59.295 0.085 1 266 26 26 GLN CB C 28.755 0.068 1 267 26 26 GLN CG C 34.270 0.069 1 268 26 26 GLN N N 121.018 0.034 1 269 26 26 GLN NE2 N 110.953 0.028 1 270 27 27 LYS H H 8.415 0.004 1 271 27 27 LYS HA H 4.046 0.007 1 272 27 27 LYS HB2 H 2.102 0.007 2 273 27 27 LYS HB3 H 1.652 0.007 2 274 27 27 LYS HG2 H 1.656 0.006 2 275 27 27 LYS HG3 H 1.579 0.005 2 276 27 27 LYS HD2 H 1.466 0.005 2 277 27 27 LYS HD3 H 1.640 0.006 2 278 27 27 LYS HE2 H 2.837 0.002 1 279 27 27 LYS C C 178.657 . 1 280 27 27 LYS CA C 59.360 0.055 1 281 27 27 LYS CB C 31.890 0.055 1 282 27 27 LYS CG C 25.766 0.108 1 283 27 27 LYS CD C 28.615 0.064 1 284 27 27 LYS CE C 42.475 0.067 1 285 27 27 LYS N N 120.398 0.031 1 286 28 28 GLU H H 8.792 0.004 1 287 28 28 GLU HA H 4.048 0.007 1 288 28 28 GLU HB2 H 2.301 0.01 2 289 28 28 GLU HB3 H 2.043 0.01 2 290 28 28 GLU HG2 H 2.468 0.002 2 291 28 28 GLU HG3 H 2.196 0.009 2 292 28 28 GLU CA C 59.650 0.12 1 293 28 28 GLU CB C 29.536 0.08 1 294 28 28 GLU CG C 36.765 0.062 1 295 28 28 GLU N N 118.872 0.035 1 296 29 29 GLU H H 8.030 0.005 1 297 29 29 GLU HA H 4.195 0.005 1 298 29 29 GLU HB2 H 2.193 0.01 2 299 29 29 GLU HB3 H 2.075 0.011 2 300 29 29 GLU HG2 H 2.402 0.004 2 301 29 29 GLU HG3 H 2.347 0.007 2 302 29 29 GLU CA C 59.187 0.084 1 303 29 29 GLU CB C 29.099 0.145 1 304 29 29 GLU CG C 35.805 0.049 1 305 29 29 GLU N N 119.942 0.04 1 306 30 30 LYS H H 7.590 0.003 1 307 30 30 LYS HA H 4.074 0.01 1 308 30 30 LYS HB2 H 1.945 0.006 2 309 30 30 LYS HB3 H 1.979 0.018 2 310 30 30 LYS HG2 H 1.452 0.008 2 311 30 30 LYS HG3 H 1.568 0.002 2 312 30 30 LYS CA C 59.509 0.04 1 313 30 30 LYS CB C 32.509 0.061 1 314 30 30 LYS CG C 25.144 0.051 1 315 30 30 LYS N N 119.804 0.064 1 316 31 31 ILE H H 8.614 0.002 1 317 31 31 ILE HA H 3.431 0.005 1 318 31 31 ILE HB H 1.953 0.006 1 319 31 31 ILE HG12 H 1.933 0.007 2 320 31 31 ILE HG13 H 0.657 0.008 2 321 31 31 ILE HG2 H 0.857 0.008 1 322 31 31 ILE HD1 H 1.001 0.006 1 323 31 31 ILE C C 177.010 . 1 324 31 31 ILE CA C 65.907 0.074 1 325 31 31 ILE CB C 38.468 0.054 1 326 31 31 ILE CG1 C 31.814 0.098 1 327 31 31 ILE CG2 C 17.019 0.041 1 328 31 31 ILE CD1 C 14.439 0.051 1 329 31 31 ILE N N 120.338 0.051 1 330 32 32 ARG H H 8.062 0.004 1 331 32 32 ARG HA H 3.894 0.006 1 332 32 32 ARG HB2 H 2.008 0.006 1 333 32 32 ARG HG2 H 1.830 0.014 2 334 32 32 ARG HG3 H 1.569 0.01 2 335 32 32 ARG HD2 H 3.196 0.004 2 336 32 32 ARG HD3 H 3.269 0.005 2 337 32 32 ARG C C 179.750 . 1 338 32 32 ARG CA C 60.288 0.028 1 339 32 32 ARG CB C 30.082 0.039 1 340 32 32 ARG CG C 27.761 0.057 1 341 32 32 ARG CD C 43.447 0.063 1 342 32 32 ARG N N 119.132 0.037 1 343 33 33 VAL H H 7.707 0.003 1 344 33 33 VAL HA H 3.709 0.004 1 345 33 33 VAL HB H 2.210 0.008 1 346 33 33 VAL HG1 H 0.959 0.005 2 347 33 33 VAL HG2 H 1.117 0.003 2 348 33 33 VAL CA C 66.354 0.053 1 349 33 33 VAL CB C 32.069 0.067 1 350 33 33 VAL CG1 C 21.141 0.06 2 351 33 33 VAL CG2 C 22.688 0.042 2 352 33 33 VAL N N 119.355 0.067 1 353 34 34 LEU H H 8.208 0.006 1 354 34 34 LEU HA H 3.996 0.006 1 355 34 34 LEU HB2 H 1.348 0.008 2 356 34 34 LEU HB3 H 1.971 0.008 2 357 34 34 LEU HG H 1.863 0.004 1 358 34 34 LEU HD1 H 0.806 0.003 2 359 34 34 LEU HD2 H 0.847 0.008 2 360 34 34 LEU C C 179.146 . 1 361 34 34 LEU CA C 58.235 0.091 1 362 34 34 LEU CB C 41.738 0.071 1 363 34 34 LEU CG C 27.238 0.073 1 364 34 34 LEU CD1 C 22.984 0.036 2 365 34 34 LEU CD2 C 26.988 0.086 2 366 34 34 LEU N N 121.324 0.069 1 367 35 35 ARG H H 9.035 0.004 1 368 35 35 ARG HA H 3.904 0.006 1 369 35 35 ARG HB2 H 1.909 0.003 1 370 35 35 ARG HG2 H 1.618 0.007 2 371 35 35 ARG HG3 H 1.897 0.007 2 372 35 35 ARG HD2 H 3.145 0.008 1 373 35 35 ARG C C 179.069 . 1 374 35 35 ARG CA C 60.323 0.064 1 375 35 35 ARG CB C 29.834 0.09 1 376 35 35 ARG CG C 28.802 0.085 1 377 35 35 ARG CD C 43.573 0.095 1 378 35 35 ARG N N 118.421 0.043 1 379 36 36 GLN H H 7.687 0.004 1 380 36 36 GLN HA H 4.100 0.006 1 381 36 36 GLN HB2 H 2.217 0.005 1 382 36 36 GLN HG2 H 2.492 0.011 2 383 36 36 GLN HG3 H 2.437 0.012 2 384 36 36 GLN HE21 H 7.774 0.001 1 385 36 36 GLN HE22 H 6.865 0.002 1 386 36 36 GLN C C 178.257 . 1 387 36 36 GLN CA C 58.449 0.066 1 388 36 36 GLN CB C 27.745 0.048 1 389 36 36 GLN CG C 33.443 0.028 1 390 36 36 GLN N N 118.527 0.044 1 391 36 36 GLN NE2 N 112.251 0.024 1 392 37 37 ARG H H 7.932 0.002 1 393 37 37 ARG HB2 H 1.969 0.009 2 394 37 37 ARG HB3 H 2.093 0.0 2 395 37 37 ARG HG2 H 1.671 0.0 1 396 37 37 ARG HD2 H 3.156 . 2 397 37 37 ARG HD3 H 3.247 0.002 2 398 37 37 ARG C C 179.119 . 1 399 37 37 ARG CA C 59.525 0.009 1 400 37 37 ARG CB C 30.105 0.069 1 401 37 37 ARG N N 119.626 0.058 1 402 38 38 LEU H H 8.013 0.004 1 403 38 38 LEU HA H 4.046 0.01 1 404 38 38 LEU HB2 H 1.689 0.01 2 405 38 38 LEU HB3 H 1.816 0.008 2 406 38 38 LEU HG H 1.668 0.004 1 407 38 38 LEU HD1 H 0.914 0.01 2 408 38 38 LEU HD2 H 0.849 0.009 2 409 38 38 LEU C C 179.119 . 1 410 38 38 LEU CA C 57.915 0.07 1 411 38 38 LEU CB C 41.983 0.06 1 412 38 38 LEU CG C 27.204 0.097 1 413 38 38 LEU CD1 C 25.728 0.139 2 414 38 38 LEU CD2 C 24.563 0.188 2 415 38 38 LEU N N 120.091 0.084 1 416 39 39 VAL H H 8.009 0.004 1 417 39 39 VAL HA H 3.791 0.003 1 418 39 39 VAL HB H 2.236 0.006 1 419 39 39 VAL HG1 H 1.069 0.003 2 420 39 39 VAL HG2 H 0.959 0.005 2 421 39 39 VAL C C 179.289 . 1 422 39 39 VAL CA C 65.663 0.066 1 423 39 39 VAL CB C 31.894 0.074 1 424 39 39 VAL CG1 C 22.498 0.022 2 425 39 39 VAL CG2 C 21.117 0.017 2 426 39 39 VAL N N 120.640 0.069 1 427 40 40 GLU H H 8.135 0.005 1 428 40 40 GLU HA H 4.078 0.005 1 429 40 40 GLU HB2 H 2.112 0.002 1 430 40 40 GLU HG2 H 2.496 0.006 2 431 40 40 GLU HG3 H 2.313 0.002 2 432 40 40 GLU C C 177.780 . 1 433 40 40 GLU CA C 58.374 0.03 1 434 40 40 GLU CB C 29.631 0.079 1 435 40 40 GLU CG C 36.611 0.023 1 436 40 40 GLU N N 120.530 0.052 1 437 41 41 ARG H H 7.823 0.003 1 438 41 41 ARG HA H 4.288 0.002 1 439 41 41 ARG HB2 H 2.067 0.006 2 440 41 41 ARG HB3 H 1.939 0.005 2 441 41 41 ARG HG2 H 1.827 0.004 1 442 41 41 ARG HD2 H 3.209 0.002 2 443 41 41 ARG HD3 H 3.145 0.008 2 444 41 41 ARG C C 177.236 . 1 445 41 41 ARG CA C 57.210 0.042 1 446 41 41 ARG CB C 31.180 0.048 1 447 41 41 ARG CG C 26.951 0.008 1 448 41 41 ARG CD C 44.166 0.011 1 449 41 41 ARG N N 118.603 0.04 1 450 42 42 GLY H H 7.937 0.003 1 451 42 42 GLY HA2 H 4.134 0.002 2 452 42 42 GLY HA3 H 3.910 0.007 2 453 42 42 GLY C C 174.026 . 1 454 42 42 GLY CA C 45.399 0.044 1 455 42 42 GLY N N 107.280 0.034 1 456 43 43 ASP H H 8.243 0.003 1 457 43 43 ASP HA H 4.690 0.003 1 458 43 43 ASP HB2 H 2.722 0.002 2 459 43 43 ASP HB3 H 2.524 0.002 2 460 43 43 ASP C C 174.801 0.028 1 461 43 43 ASP CA C 54.198 0.026 1 462 43 43 ASP CB C 41.574 0.044 1 463 43 43 ASP N N 120.970 0.03 1 464 44 44 ALA H H 7.823 0.001 1 465 44 44 ALA HA H 4.093 . 1 466 44 44 ALA HB H 1.321 0.002 1 467 44 44 ALA CA C 53.914 0.024 1 468 44 44 ALA CB C 20.372 0.091 1 469 44 44 ALA N N 128.916 0.022 1 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 CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D CCH-TOCSY' '3D HCCH-TOCSY' '3D HNCO' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 96 2 PRO HA H 4.474 0.006 1 2 96 2 PRO HB2 H 1.944 0.004 2 3 96 2 PRO HB3 H 2.311 0.008 2 4 96 2 PRO HG2 H 2.009 0.001 1 5 96 2 PRO HD2 H 3.574 0.004 1 6 96 2 PRO C C 177.060 . 1 7 96 2 PRO CA C 63.097 0.011 1 8 96 2 PRO CB C 32.338 0.02 1 9 96 2 PRO CG C 27.090 0.039 1 10 96 2 PRO CD C 49.725 0.067 1 11 97 3 LEU H H 8.588 0.003 1 12 97 3 LEU HA H 4.351 0.006 1 13 97 3 LEU HB2 H 1.605 0.007 2 14 97 3 LEU HB3 H 1.671 0.005 2 15 97 3 LEU HG H 1.663 0.004 1 16 97 3 LEU HD1 H 0.884 0.001 2 17 97 3 LEU HD2 H 0.936 0.008 2 18 97 3 LEU C C 177.972 . 1 19 97 3 LEU CA C 55.424 0.013 1 20 97 3 LEU CB C 42.237 0.089 1 21 97 3 LEU CG C 27.012 . 1 22 97 3 LEU CD1 C 23.472 0.013 2 23 97 3 LEU CD2 C 24.827 . 2 24 97 3 LEU N N 122.611 0.041 1 25 98 4 GLY H H 8.462 0.003 1 26 98 4 GLY HA2 H 3.987 . 1 27 98 4 GLY C C 174.207 . 1 28 98 4 GLY CA C 45.317 0.016 1 29 98 4 GLY N N 110.190 0.074 1 30 99 5 SER H H 8.249 0.002 1 31 99 5 SER HA H 4.511 . 1 32 99 5 SER HB2 H 3.875 . 1 33 99 5 SER C C 174.673 . 1 34 99 5 SER CA C 58.225 0.029 1 35 99 5 SER CB C 64.009 0.031 1 36 99 5 SER N N 115.645 0.054 1 37 100 6 SER H H 8.484 0.003 1 38 100 6 SER HA H 4.517 0.002 1 39 100 6 SER HB2 H 3.901 . 1 40 100 6 SER C C 174.603 . 1 41 100 6 SER CA C 58.571 . 1 42 100 6 SER CB C 63.894 0.002 1 43 100 6 SER N N 118.319 0.062 1 44 101 7 VAL H H 8.226 0.002 1 45 101 7 VAL HA H 4.134 0.007 1 46 101 7 VAL HB H 2.084 0.003 1 47 101 7 VAL HG1 H 0.939 0.003 1 48 101 7 VAL C C 176.549 . 1 49 101 7 VAL CA C 62.666 0.038 1 50 101 7 VAL CB C 32.710 0.073 1 51 101 7 VAL CG1 C 21.114 0.052 1 52 101 7 VAL N N 121.772 0.072 1 53 102 8 SER H H 8.551 0.003 1 54 102 8 SER HA H 4.425 0.001 1 55 102 8 SER HB2 H 4.113 0.006 2 56 102 8 SER HB3 H 3.937 0.007 2 57 102 8 SER C C 175.287 . 1 58 102 8 SER CA C 58.666 0.015 1 59 102 8 SER CB C 63.952 0.041 1 60 102 8 SER N N 120.099 0.035 1 61 103 9 GLU H H 8.611 0.003 1 62 103 9 GLU HA H 4.093 0.01 1 63 103 9 GLU HB2 H 2.079 0.002 1 64 103 9 GLU HG2 H 2.374 0.007 2 65 103 9 GLU HG3 H 2.269 0.006 2 66 103 9 GLU CA C 58.841 . 1 67 103 9 GLU CB C 29.234 0.023 1 68 103 9 GLU CG C 36.297 0.027 1 69 103 9 GLU N N 123.432 0.059 1 70 104 10 LEU H H 8.223 0.006 1 71 104 10 LEU HA H 3.884 0.003 1 72 104 10 LEU HB2 H 1.678 0.005 2 73 104 10 LEU HB3 H 1.543 0.012 2 74 104 10 LEU HG H 1.508 0.009 1 75 104 10 LEU HD1 H 0.708 0.005 2 76 104 10 LEU HD2 H 0.863 0.006 2 77 104 10 LEU C C 178.013 . 1 78 104 10 LEU CA C 57.898 0.096 1 79 104 10 LEU CB C 41.200 0.02 1 80 104 10 LEU CG C 27.220 0.178 1 81 104 10 LEU CD1 C 22.788 0.027 2 82 104 10 LEU CD2 C 25.810 0.056 2 83 104 10 LEU N N 121.613 0.049 1 84 105 11 GLU H H 8.126 0.004 1 85 105 11 GLU HA H 3.914 0.005 1 86 105 11 GLU HB2 H 2.158 0.004 2 87 105 11 GLU HB3 H 1.997 0.003 2 88 105 11 GLU HG2 H 2.328 0.007 2 89 105 11 GLU HG3 H 2.217 0.009 2 90 105 11 GLU CA C 59.643 0.094 1 91 105 11 GLU CB C 29.291 0.081 1 92 105 11 GLU CG C 36.481 0.061 1 93 105 11 GLU N N 118.901 0.049 1 94 106 12 GLN H H 8.022 0.007 1 95 106 12 GLN HA H 3.911 0.006 1 96 106 12 GLN HB2 H 2.168 0.004 1 97 106 12 GLN HG2 H 2.387 0.005 1 98 106 12 GLN HE21 H 7.656 0.001 1 99 106 12 GLN HE22 H 6.907 0.002 1 100 106 12 GLN CA C 58.734 0.078 1 101 106 12 GLN CB C 28.539 0.115 1 102 106 12 GLN CG C 33.716 0.03 1 103 106 12 GLN N N 119.207 0.062 1 104 106 12 GLN NE2 N 114.532 0.024 1 105 107 13 ARG H H 8.169 0.007 1 106 107 13 ARG HA H 4.238 0.009 1 107 107 13 ARG HB2 H 1.781 0.008 1 108 107 13 ARG HG2 H 1.658 0.005 1 109 107 13 ARG HD2 H 3.006 0.009 2 110 107 13 ARG HD3 H 2.650 . 2 111 107 13 ARG C C 179.328 . 1 112 107 13 ARG CA C 59.562 0.078 1 113 107 13 ARG CB C 30.081 0.017 1 114 107 13 ARG CG C 28.288 0.042 1 115 107 13 ARG CD C 43.477 0.021 1 116 107 13 ARG N N 120.005 0.077 1 117 108 14 LEU H H 8.587 0.004 1 118 108 14 LEU HA H 4.277 0.005 1 119 108 14 LEU HB2 H 1.676 0.006 2 120 108 14 LEU HB3 H 1.813 0.005 2 121 108 14 LEU HG H 1.647 0.008 1 122 108 14 LEU HD1 H 0.939 0.01 2 123 108 14 LEU HD2 H 0.953 0.007 2 124 108 14 LEU CA C 57.895 0.127 1 125 108 14 LEU CB C 42.042 0.064 1 126 108 14 LEU CG C 27.902 0.051 1 127 108 14 LEU CD1 C 24.686 0.109 2 128 108 14 LEU CD2 C 24.612 0.033 2 129 108 14 LEU N N 120.709 0.049 1 130 109 15 ARG H H 7.933 0.003 1 131 109 15 ARG HA H 3.942 0.006 1 132 109 15 ARG HB2 H 1.976 0.007 1 133 109 15 ARG HG2 H 1.620 0.008 2 134 109 15 ARG HG3 H 1.862 0.004 2 135 109 15 ARG C C 179.129 . 1 136 109 15 ARG CA C 59.730 0.022 1 137 109 15 ARG CB C 30.105 0.042 1 138 109 15 ARG CG C 27.537 0.07 1 139 109 15 ARG N N 119.694 0.037 1 140 110 16 ASP H H 8.263 0.003 1 141 110 16 ASP HA H 4.527 0.002 1 142 110 16 ASP HB2 H 2.925 0.006 2 143 110 16 ASP HB3 H 2.815 0.004 2 144 110 16 ASP C C 179.458 . 1 145 110 16 ASP CA C 57.900 0.085 1 146 110 16 ASP CB C 40.637 0.053 1 147 110 16 ASP N N 119.274 0.03 1 148 111 17 VAL H H 8.488 0.003 1 149 111 17 VAL HA H 4.106 0.004 1 150 111 17 VAL HB H 2.186 0.007 1 151 111 17 VAL HG1 H 1.202 0.003 1 152 111 17 VAL C C 179.256 . 1 153 111 17 VAL CA C 65.618 0.056 1 154 111 17 VAL CB C 31.647 0.034 1 155 111 17 VAL CG1 C 22.924 0.028 1 156 111 17 VAL N N 117.815 0.028 1 157 112 18 LYS H H 8.395 0.003 1 158 112 18 LYS HA H 4.079 0.009 1 159 112 18 LYS HB2 H 1.995 0.008 2 160 112 18 LYS HB3 H 1.947 0.012 2 161 112 18 LYS HG2 H 1.625 0.006 2 162 112 18 LYS HG3 H 1.468 0.01 2 163 112 18 LYS HD2 H 1.695 0.005 2 164 112 18 LYS HD3 H 1.626 0.009 2 165 112 18 LYS HE2 H 2.843 0.003 2 166 112 18 LYS HE3 H 2.944 0.002 2 167 112 18 LYS C C 178.794 . 1 168 112 18 LYS CA C 59.915 0.034 1 169 112 18 LYS CB C 32.365 0.081 1 170 112 18 LYS CG C 26.283 0.124 1 171 112 18 LYS CD C 29.503 0.138 1 172 112 18 LYS CE C 42.004 0.035 1 173 112 18 LYS N N 124.870 0.033 1 174 113 19 ASN H H 8.257 0.004 1 175 113 19 ASN HA H 4.534 0.005 1 176 113 19 ASN HB2 H 2.912 0.006 2 177 113 19 ASN HB3 H 3.058 0.003 2 178 113 19 ASN HD21 H 6.944 0.001 1 179 113 19 ASN HD22 H 7.938 0.003 1 180 113 19 ASN C C 178.690 . 1 181 113 19 ASN CA C 56.308 0.053 1 182 113 19 ASN CB C 37.715 0.041 1 183 113 19 ASN N N 120.456 0.061 1 184 113 19 ASN ND2 N 113.029 0.028 1 185 114 20 THR H H 8.427 0.006 1 186 114 20 THR HA H 3.539 0.003 1 187 114 20 THR HB H 3.948 0.003 1 188 114 20 THR HG2 H 0.583 0.003 1 189 114 20 THR C C 174.362 . 1 190 114 20 THR CA C 66.588 0.056 1 191 114 20 THR CB C 68.382 . 1 192 114 20 THR CG2 C 22.444 0.051 1 193 114 20 THR N N 119.357 0.069 1 194 115 21 ASN H H 8.158 0.007 1 195 115 21 ASN HA H 4.333 0.008 1 196 115 21 ASN HB2 H 3.383 0.001 2 197 115 21 ASN HB3 H 2.871 0.004 2 198 115 21 ASN HD21 H 6.244 0.004 1 199 115 21 ASN HD22 H 7.890 0.01 1 200 115 21 ASN C C 177.222 . 1 201 115 21 ASN CA C 58.914 0.036 1 202 115 21 ASN CB C 41.135 . 1 203 115 21 ASN N N 121.552 0.048 1 204 115 21 ASN ND2 N 105.414 0.047 1 205 116 22 SER H H 8.296 0.004 1 206 116 22 SER HA H 4.182 0.001 1 207 116 22 SER HB2 H 4.056 0.009 2 208 116 22 SER HB3 H 4.093 0.011 2 209 116 22 SER C C 177.185 . 1 210 116 22 SER CA C 61.807 0.102 1 211 116 22 SER CB C 62.727 0.024 1 212 116 22 SER N N 113.631 0.039 1 213 117 23 ARG H H 7.984 0.003 1 214 117 23 ARG HA H 4.104 0.002 1 215 117 23 ARG HB2 H 1.918 0.003 1 216 117 23 ARG HG2 H 1.581 0.005 2 217 117 23 ARG HG3 H 1.800 0.003 2 218 117 23 ARG HD2 H 3.193 0.001 1 219 117 23 ARG C C 180.119 . 1 220 117 23 ARG CA C 59.832 0.027 1 221 117 23 ARG CB C 30.018 0.036 1 222 117 23 ARG CG C 27.793 0.015 1 223 117 23 ARG N N 122.895 0.031 1 224 118 24 PHE H H 8.981 0.003 1 225 118 24 PHE HA H 4.720 0.005 1 226 118 24 PHE HB2 H 3.341 0.002 2 227 118 24 PHE HB3 H 3.111 0.001 2 228 118 24 PHE HD1 H 7.078 0.006 1 229 118 24 PHE HD2 H 7.078 0.006 1 230 118 24 PHE HE1 H 7.310 0.005 1 231 118 24 PHE HE2 H 7.310 0.005 1 232 118 24 PHE HZ H 7.200 0.003 1 233 118 24 PHE C C 178.376 . 1 234 118 24 PHE CA C 58.016 . 1 235 118 24 PHE CB C 38.433 0.131 1 236 118 24 PHE N N 120.713 0.075 1 237 119 25 ARG H H 8.766 0.003 1 238 119 25 ARG HA H 3.990 0.004 1 239 119 25 ARG HB2 H 1.954 0.008 1 240 119 25 ARG HG2 H 1.615 . 1 241 119 25 ARG C C 179.494 . 1 242 119 25 ARG CA C 60.785 0.069 1 243 119 25 ARG CB C 29.921 0.083 1 244 119 25 ARG CD C 43.557 . 1 245 119 25 ARG N N 120.303 0.031 1 246 120 26 LYS H H 7.822 0.003 1 247 120 26 LYS HA H 4.165 0.002 1 248 120 26 LYS HB2 H 1.978 0.004 1 249 120 26 LYS HG2 H 1.441 0.001 2 250 120 26 LYS HG3 H 1.565 . 2 251 120 26 LYS HD2 H 1.720 0.006 1 252 120 26 LYS HE2 H 2.978 0.001 1 253 120 26 LYS C C 178.427 . 1 254 120 26 LYS CA C 59.591 0.056 1 255 120 26 LYS CB C 32.584 0.041 1 256 120 26 LYS CD C 29.800 . 1 257 120 26 LYS CE C 42.200 0.003 1 258 120 26 LYS N N 120.290 0.074 1 259 121 27 ALA H H 8.275 0.003 1 260 121 27 ALA HA H 4.289 0.002 1 261 121 27 ALA HB H 1.619 0.004 1 262 121 27 ALA C C 180.288 . 1 263 121 27 ALA CA C 55.037 0.046 1 264 121 27 ALA CB C 18.291 0.041 1 265 121 27 ALA N N 122.508 0.038 1 266 122 28 LEU H H 8.670 0.004 1 267 122 28 LEU HA H 3.970 0.01 1 268 122 28 LEU HB2 H 1.985 0.004 2 269 122 28 LEU HB3 H 1.578 0.014 2 270 122 28 LEU HG H 1.662 0.003 1 271 122 28 LEU HD1 H 0.917 0.012 2 272 122 28 LEU HD2 H 0.945 0.008 2 273 122 28 LEU C C 178.305 . 1 274 122 28 LEU CA C 58.565 0.059 1 275 122 28 LEU CB C 41.465 0.083 1 276 122 28 LEU CD1 C 24.160 0.025 2 277 122 28 LEU CD2 C 26.436 0.059 2 278 122 28 LEU N N 118.869 0.034 1 279 123 29 MET H H 7.595 0.004 1 280 123 29 MET HA H 4.210 0.01 1 281 123 29 MET HB2 H 2.285 0.002 1 282 123 29 MET HG2 H 2.608 0.003 2 283 123 29 MET HG3 H 2.762 0.005 2 284 123 29 MET CA C 58.684 0.073 1 285 123 29 MET CB C 32.393 0.055 1 286 123 29 MET CG C 31.852 0.065 1 287 123 29 MET N N 118.202 0.04 1 288 124 30 GLU H H 8.175 0.004 1 289 124 30 GLU HA H 4.117 0.008 1 290 124 30 GLU HB2 H 2.137 0.013 2 291 124 30 GLU HB3 H 2.300 0.004 2 292 124 30 GLU HG2 H 2.542 0.008 2 293 124 30 GLU HG3 H 2.287 0.006 2 294 124 30 GLU C C 180.572 . 1 295 124 30 GLU CA C 59.445 0.044 1 296 124 30 GLU CB C 29.361 0.066 1 297 124 30 GLU CG C 36.476 0.058 1 298 124 30 GLU N N 119.657 0.028 1 299 125 31 LYS H H 8.615 0.002 1 300 125 31 LYS HA H 4.267 0.006 1 301 125 31 LYS HB2 H 1.686 0.009 2 302 125 31 LYS HB3 H 2.125 0.011 2 303 125 31 LYS HG2 H 1.822 0.006 2 304 125 31 LYS HG3 H 1.567 0.008 2 305 125 31 LYS HD2 H 1.526 0.005 2 306 125 31 LYS HD3 H 1.723 0.006 2 307 125 31 LYS HE2 H 2.903 0.015 2 308 125 31 LYS HE3 H 2.989 0.006 2 309 125 31 LYS CA C 57.925 0.041 1 310 125 31 LYS CB C 31.782 0.102 1 311 125 31 LYS CG C 25.212 0.056 1 312 125 31 LYS CD C 28.003 0.102 1 313 125 31 LYS CE C 42.363 0.037 1 314 125 31 LYS N N 119.993 0.039 1 315 126 32 GLU H H 8.668 0.003 1 316 126 32 GLU HA H 4.295 0.002 1 317 126 32 GLU HB2 H 2.134 0.001 1 318 126 32 GLU HG2 H 2.342 0.005 2 319 126 32 GLU HG3 H 2.308 0.005 2 320 126 32 GLU CA C 59.191 0.075 1 321 126 32 GLU CB C 29.092 0.067 1 322 126 32 GLU CG C 35.079 0.03 1 323 126 32 GLU N N 120.958 0.05 1 324 127 33 ASN H H 8.102 0.002 1 325 127 33 ASN HA H 4.472 0.004 1 326 127 33 ASN HB2 H 2.858 0.004 2 327 127 33 ASN HB3 H 2.983 0.002 2 328 127 33 ASN HD21 H 7.720 0.004 1 329 127 33 ASN HD22 H 6.909 0.001 1 330 127 33 ASN C C 178.418 . 1 331 127 33 ASN CA C 56.218 0.093 1 332 127 33 ASN CB C 37.806 0.058 1 333 127 33 ASN N N 117.921 0.053 1 334 127 33 ASN ND2 N 112.249 0.027 1 335 128 34 GLU H H 8.088 0.003 1 336 128 34 GLU HA H 4.078 0.004 1 337 128 34 GLU HB2 H 2.176 0.006 2 338 128 34 GLU HB3 H 2.406 0.003 2 339 128 34 GLU HG2 H 2.133 0.005 1 340 128 34 GLU C C 178.451 . 1 341 128 34 GLU CA C 59.561 0.015 1 342 128 34 GLU CB C 29.886 0.042 1 343 128 34 GLU CG C 36.005 0.041 1 344 128 34 GLU N N 123.328 0.038 1 345 129 35 LEU H H 8.659 0.005 1 346 129 35 LEU HA H 3.988 0.004 1 347 129 35 LEU HB2 H 2.111 0.003 2 348 129 35 LEU HB3 H 1.574 0.013 2 349 129 35 LEU HD1 H 0.923 0.005 2 350 129 35 LEU HD2 H 0.965 0.011 2 351 129 35 LEU C C 178.368 . 1 352 129 35 LEU CA C 58.796 0.111 1 353 129 35 LEU CB C 41.863 0.115 1 354 129 35 LEU CD1 C 24.473 0.022 2 355 129 35 LEU CD2 C 26.583 0.048 2 356 129 35 LEU N N 120.966 0.054 1 357 130 36 GLN H H 8.581 0.002 1 358 130 36 GLN HA H 3.969 0.007 1 359 130 36 GLN HB2 H 2.169 0.02 2 360 130 36 GLN HB3 H 2.130 0.01 2 361 130 36 GLN HG2 H 2.615 0.004 1 362 130 36 GLN HE21 H 6.800 0.003 1 363 130 36 GLN HE22 H 7.778 0.001 1 364 130 36 GLN C C 179.146 . 1 365 130 36 GLN CA C 58.572 . 1 366 130 36 GLN CB C 27.668 0.041 1 367 130 36 GLN CG C 33.462 0.004 1 368 130 36 GLN N N 116.012 0.025 1 369 130 36 GLN NE2 N 113.100 0.053 1 370 131 37 ALA H H 7.834 0.003 1 371 131 37 ALA HA H 4.108 0.003 1 372 131 37 ALA HB H 1.542 0.004 1 373 131 37 ALA C C 180.847 . 1 374 131 37 ALA CA C 55.172 0.062 1 375 131 37 ALA CB C 17.904 0.049 1 376 131 37 ALA N N 121.636 0.03 1 377 132 38 LEU H H 7.904 0.005 1 378 132 38 LEU HA H 4.060 0.005 1 379 132 38 LEU HB2 H 1.361 0.007 2 380 132 38 LEU HB3 H 2.152 0.011 2 381 132 38 LEU HG H 1.914 0.006 1 382 132 38 LEU HD1 H 1.011 0.006 2 383 132 38 LEU HD2 H 0.846 0.007 2 384 132 38 LEU C C 178.714 . 1 385 132 38 LEU CA C 58.179 0.081 1 386 132 38 LEU CB C 42.773 0.066 1 387 132 38 LEU CG C 27.277 0.07 1 388 132 38 LEU CD1 C 28.091 0.029 2 389 132 38 LEU CD2 C 23.962 0.029 2 390 132 38 LEU N N 120.725 0.057 1 391 133 39 ILE H H 8.434 0.005 1 392 133 39 ILE HA H 3.612 0.007 1 393 133 39 ILE HB H 1.880 0.018 1 394 133 39 ILE HG12 H 1.728 0.006 2 395 133 39 ILE HG13 H 1.038 0.008 2 396 133 39 ILE HG2 H 0.862 0.006 1 397 133 39 ILE HD1 H 0.793 0.007 1 398 133 39 ILE C C 179.803 . 1 399 133 39 ILE CA C 65.371 0.089 1 400 133 39 ILE CB C 38.043 0.056 1 401 133 39 ILE CG1 C 29.896 0.038 1 402 133 39 ILE CG2 C 16.957 0.03 1 403 133 39 ILE CD1 C 13.507 0.058 1 404 133 39 ILE N N 120.482 0.04 1 405 134 40 ARG H H 7.923 0.004 1 406 134 40 ARG HA H 4.065 0.008 1 407 134 40 ARG HB2 H 1.917 0.014 1 408 134 40 ARG HG2 H 1.842 0.006 2 409 134 40 ARG HG3 H 1.616 0.008 2 410 134 40 ARG HD2 H 3.216 0.004 1 411 134 40 ARG C C 178.552 . 1 412 134 40 ARG CA C 59.227 0.029 1 413 134 40 ARG CB C 30.134 0.124 1 414 134 40 ARG CG C 27.885 0.065 1 415 134 40 ARG CD C 43.648 0.087 1 416 134 40 ARG N N 119.258 0.049 1 417 135 41 LYS H H 7.657 0.006 1 418 135 41 LYS HA H 4.099 0.006 1 419 135 41 LYS HB2 H 1.964 0.005 1 420 135 41 LYS HG2 H 1.476 0.007 2 421 135 41 LYS HG3 H 1.602 0.008 2 422 135 41 LYS HD2 H 1.692 0.002 1 423 135 41 LYS HE2 H 2.969 0.002 1 424 135 41 LYS CA C 58.536 0.068 1 425 135 41 LYS CB C 33.246 0.052 1 426 135 41 LYS CG C 25.458 0.064 1 427 135 41 LYS CD C 29.426 0.069 1 428 135 41 LYS CE C 42.115 0.015 1 429 135 41 LYS N N 118.968 0.043 1 430 136 42 LEU H H 8.157 0.003 1 431 136 42 LEU HA H 4.129 0.009 1 432 136 42 LEU HB2 H 1.784 0.007 2 433 136 42 LEU HB3 H 1.676 0.006 2 434 136 42 LEU HG H 1.668 0.003 1 435 136 42 LEU HD1 H 0.842 0.009 2 436 136 42 LEU HD2 H 0.905 0.008 2 437 136 42 LEU C C 178.289 0.001 1 438 136 42 LEU CA C 56.553 0.072 1 439 136 42 LEU CB C 43.058 0.027 1 440 136 42 LEU CG C 27.376 0.01 1 441 136 42 LEU CD1 C 24.062 0.077 2 442 136 42 LEU CD2 C 26.037 0.09 2 443 136 42 LEU N N 119.460 0.035 1 444 137 43 GLY H H 7.794 0.004 1 445 137 43 GLY HA2 H 4.240 0.007 2 446 137 43 GLY HA3 H 4.011 0.006 2 447 137 43 GLY CA C 44.552 0.089 1 448 137 43 GLY N N 107.027 0.04 1 449 138 44 PRO HA H 4.428 0.001 1 450 138 44 PRO HB2 H 2.230 0.002 2 451 138 44 PRO HB3 H 2.008 0.007 2 452 138 44 PRO HG2 H 2.010 0.001 1 453 138 44 PRO HD2 H 3.675 0.006 2 454 138 44 PRO HD3 H 3.599 0.014 2 455 138 44 PRO C C 176.614 . 1 456 138 44 PRO CA C 63.274 0.06 1 457 138 44 PRO CB C 32.087 0.076 1 458 138 44 PRO CG C 27.143 0.032 1 459 138 44 PRO CD C 49.754 0.058 1 460 139 45 GLU H H 8.137 0.004 1 461 139 45 GLU HA H 4.070 0.004 1 462 139 45 GLU HB2 H 1.888 0.006 2 463 139 45 GLU HB3 H 2.033 0.008 2 464 139 45 GLU HG2 H 2.211 0.006 1 465 139 45 GLU CA C 58.375 0.013 1 466 139 45 GLU CB C 31.228 0.046 1 467 139 45 GLU CG C 36.973 0.043 1 468 139 45 GLU N N 126.574 0.066 1 stop_ save_