data_50260 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C backbone assignments of GDP-bound Rab4a ; _BMRB_accession_number 50260 _BMRB_flat_file_name bmr50260.str _Entry_type original _Submission_date 2020-05-05 _Accession_date 2020-05-05 _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 Genier Samuel . . 2 Letourneau Danny . . 3 Parent Jean-Luc . . 4 Lavigne Pierre . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 136 "13C chemical shifts" 397 "15N chemical shifts" 136 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-10-16 update BMRB 'update entry citation' 2020-05-07 original author 'original release' stop_ _Original_release_date 2020-05-06 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; In-depth NMR characterization of Rab4a structure, nucleotide exchange and hydrolysis kinetics reveals an atypical GTPase profile ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32707235 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Genier Samuel . . 2 Letourneau Danny . . 3 Gauthier Esther . . 4 Picard Samuel . . 5 Boisvert Marilou . . 6 Parent Jean-Luc L. . 7 Lavigne Pierre . . stop_ _Journal_abbreviation 'J. Struct. Biol.' _Journal_name_full 'Journal of structural biology' _Journal_volume 212 _Journal_issue 1 _Journal_ISSN 1095-8657 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 107582 _Page_last 107582 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name Rab4a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Rab4a $entity_1 GDP $entity_GDP MG $entity_MG stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count . _Mol_residue_sequence ; MSETYDFLFKFLVIGNAGTG KSCLLHQFIEKKFKDDSNHT IGVEFGSKIINVGGKYVKLQ IWDTAGQERFRSVTRSYYRG AAGALLVYDITSRETYNALT NWLTDARMLASQNIVIILCG NKKDLDADREVTFLEASRFA QENELMFLETSALTGEDVEE AFVQCARKILNKHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 GLU 4 THR 5 TYR 6 ASP 7 PHE 8 LEU 9 PHE 10 LYS 11 PHE 12 LEU 13 VAL 14 ILE 15 GLY 16 ASN 17 ALA 18 GLY 19 THR 20 GLY 21 LYS 22 SER 23 CYS 24 LEU 25 LEU 26 HIS 27 GLN 28 PHE 29 ILE 30 GLU 31 LYS 32 LYS 33 PHE 34 LYS 35 ASP 36 ASP 37 SER 38 ASN 39 HIS 40 THR 41 ILE 42 GLY 43 VAL 44 GLU 45 PHE 46 GLY 47 SER 48 LYS 49 ILE 50 ILE 51 ASN 52 VAL 53 GLY 54 GLY 55 LYS 56 TYR 57 VAL 58 LYS 59 LEU 60 GLN 61 ILE 62 TRP 63 ASP 64 THR 65 ALA 66 GLY 67 GLN 68 GLU 69 ARG 70 PHE 71 ARG 72 SER 73 VAL 74 THR 75 ARG 76 SER 77 TYR 78 TYR 79 ARG 80 GLY 81 ALA 82 ALA 83 GLY 84 ALA 85 LEU 86 LEU 87 VAL 88 TYR 89 ASP 90 ILE 91 THR 92 SER 93 ARG 94 GLU 95 THR 96 TYR 97 ASN 98 ALA 99 LEU 100 THR 101 ASN 102 TRP 103 LEU 104 THR 105 ASP 106 ALA 107 ARG 108 MET 109 LEU 110 ALA 111 SER 112 GLN 113 ASN 114 ILE 115 VAL 116 ILE 117 ILE 118 LEU 119 CYS 120 GLY 121 ASN 122 LYS 123 LYS 124 ASP 125 LEU 126 ASP 127 ALA 128 ASP 129 ARG 130 GLU 131 VAL 132 THR 133 PHE 134 LEU 135 GLU 136 ALA 137 SER 138 ARG 139 PHE 140 ALA 141 GLN 142 GLU 143 ASN 144 GLU 145 LEU 146 MET 147 PHE 148 LEU 149 GLU 150 THR 151 SER 152 ALA 153 LEU 154 THR 155 GLY 156 GLU 157 ASP 158 VAL 159 GLU 160 GLU 161 ALA 162 PHE 163 VAL 164 GLN 165 CYS 166 ALA 167 ARG 168 LYS 169 ILE 170 LEU 171 ASN 172 LYS 173 HIS 174 HIS 175 HIS 176 HIS 177 HIS 178 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_GDP _Saveframe_category ligand _Mol_type "non-polymer (RNA LINKING)" _Name_common "entity_GDP (GUANOSINE-5'-DIPHOSPHATE)" _BMRB_code GDP _PDB_code GDP _Molecular_mass 443.201 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O3B O3B O . 0 . ? O3A O3A O . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HOB2 HOB2 H . 0 . ? HOB3 HOB3 H . 0 . ? HOA2 HOA2 H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN1 HN1 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB PB O1B ? ? SING PB O2B ? ? SING PB O3B ? ? SING PB O3A ? ? SING O2B HOB2 ? ? SING O3B HOB3 ? ? SING O3A PA ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O5' ? ? SING O2A HOA2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? DOUB C6 O6 ? ? SING C6 N1 ? ? SING N1 C2 ? ? SING N1 HN1 ? ? SING C2 N2 ? ? DOUB C2 N3 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING N3 C4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_MG _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_MG (MAGNESIUM ION)" _BMRB_code MG _PDB_code MG _Molecular_mass 24.305 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons MG MG MG . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _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 C41 plasmid pet3a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling GUANOSINE-5'-DIPHOSPHATE 1 mM '[U-99% 15N]' $entity_1 1 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name 'CcpNmr Analysis' _Version 2.4.2 loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name TOPSPIN _Version 3.6.2 loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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 7.4 . 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 external direct . . . 0.251 water H 1 protons ppm 4.7 internal direct . . . 1 DSS N 15 'methyl protons' na 0.00 na indirect . . . 0.101329 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_ _Software_label $software_1 $software_2 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' 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 Rab4a _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 3 3 GLU CA C 56.175 0.072 1 2 3 3 GLU CB C 30.958 0.002 1 3 4 4 THR H H 8.023 0.004 1 4 4 4 THR CA C 61.290 0.004 1 5 4 4 THR CB C 70.057 0.015 1 6 4 4 THR CG2 C 21.283 . 1 7 4 4 THR N N 116.106 0.041 1 8 5 5 TYR H H 7.276 0.002 1 9 5 5 TYR CA C 55.981 0.017 1 10 5 5 TYR CB C 38.779 0.009 1 11 5 5 TYR N N 116.328 0.018 1 12 6 6 ASP H H 9.361 0.001 1 13 6 6 ASP CA C 56.307 0.018 1 14 6 6 ASP CB C 44.416 0.004 1 15 6 6 ASP N N 119.540 0.001 1 16 7 7 PHE H H 7.634 0.001 1 17 7 7 PHE CA C 56.569 0.034 1 18 7 7 PHE CB C 45.315 0.007 1 19 7 7 PHE N N 114.633 0.01 1 20 8 8 LEU H H 8.482 0.001 1 21 8 8 LEU CA C 53.837 0.03 1 22 8 8 LEU CB C 45.041 0.004 1 23 8 8 LEU CG C 24.932 . 1 24 8 8 LEU CD1 C 24.716 . 1 25 8 8 LEU CD2 C 24.716 . 1 26 8 8 LEU N N 125.421 0.008 1 27 9 9 PHE H H 8.735 0.0 1 28 9 9 PHE CA C 53.514 0.011 1 29 9 9 PHE CB C 42.760 0.008 1 30 9 9 PHE N N 123.139 0.009 1 31 10 10 LYS H H 9.152 0.002 1 32 10 10 LYS CA C 56.195 . 1 33 10 10 LYS CB C 35.287 . 1 34 10 10 LYS N N 124.436 0.07 1 35 13 13 VAL CA C 62.684 0.041 1 36 13 13 VAL CB C 32.197 0.015 1 37 13 13 VAL CG1 C 22.485 . 1 38 13 13 VAL CG2 C 22.485 . 1 39 14 14 ILE H H 8.077 0.003 1 40 14 14 ILE CA C 59.378 0.032 1 41 14 14 ILE CB C 40.034 0.209 1 42 14 14 ILE CG1 C 26.358 . 1 43 14 14 ILE CD1 C 14.374 . 1 44 14 14 ILE N N 126.342 0.003 1 45 15 15 GLY H H 8.020 0.004 1 46 15 15 GLY CA C 45.414 0.084 1 47 15 15 GLY N N 113.903 0.006 1 48 16 16 ASN H H 8.529 0.007 1 49 16 16 ASN CA C 51.888 0.024 1 50 16 16 ASN CB C 41.249 0.02 1 51 16 16 ASN N N 123.445 0.007 1 52 17 17 ALA H H 7.100 0.002 1 53 17 17 ALA CA C 53.471 0.107 1 54 17 17 ALA CB C 18.785 0.089 1 55 17 17 ALA N N 110.435 0.005 1 56 18 18 GLY H H 10.902 0.002 1 57 18 18 GLY CA C 45.940 0.064 1 58 18 18 GLY N N 112.034 0.112 1 59 19 19 THR H H 8.016 0.007 1 60 19 19 THR CA C 62.894 0.015 1 61 19 19 THR CB C 69.061 0.051 1 62 19 19 THR CG2 C 23.103 . 1 63 19 19 THR N N 111.736 0.002 1 64 20 20 GLY H H 8.265 0.002 1 65 20 20 GLY CA C 45.739 0.271 1 66 20 20 GLY N N 109.099 0.004 1 67 21 21 LYS H H 7.747 0.002 1 68 21 21 LYS CA C 56.309 . 1 69 21 21 LYS CB C 33.773 . 1 70 21 21 LYS N N 125.752 0.005 1 71 25 25 LEU CA C 59.025 . 1 72 25 25 LEU CB C 42.072 . 1 73 26 26 HIS H H 8.121 0.002 1 74 26 26 HIS CA C 60.443 0.015 1 75 26 26 HIS CB C 30.036 0.014 1 76 26 26 HIS N N 117.278 . 1 77 27 27 GLN H H 8.448 0.001 1 78 27 27 GLN CA C 58.501 0.017 1 79 27 27 GLN CB C 29.976 0.025 1 80 27 27 GLN CG C 35.654 . 1 81 27 27 GLN N N 118.657 0.061 1 82 28 28 PHE H H 8.146 0.001 1 83 28 28 PHE CA C 59.407 . 1 84 28 28 PHE CB C 39.936 . 1 85 28 28 PHE N N 118.820 0.001 1 86 29 29 ILE CA C 63.176 . 1 87 29 29 ILE CB C 37.499 . 1 88 29 29 ILE CG1 C 27.384 . 1 89 29 29 ILE CG2 C 17.538 . 1 90 30 30 GLU H H 8.378 0.002 1 91 30 30 GLU CA C 56.010 . 1 92 30 30 GLU CB C 30.724 . 1 93 30 30 GLU N N 116.432 0.003 1 94 35 35 ASP CA C 53.654 0.047 1 95 35 35 ASP CB C 41.074 . 1 96 36 36 ASP H H 7.873 0.004 1 97 36 36 ASP CA C 54.405 0.04 1 98 36 36 ASP CB C 41.118 0.028 1 99 36 36 ASP N N 119.954 0.028 1 100 37 37 SER H H 8.153 0.005 1 101 37 37 SER CA C 59.051 0.009 1 102 37 37 SER CB C 63.632 . 1 103 37 37 SER N N 115.398 0.021 1 104 38 38 ASN H H 8.077 0.006 1 105 38 38 ASN CA C 56.136 0.11 1 106 38 38 ASN CB C 37.429 0.001 1 107 38 38 ASN N N 122.220 0.072 1 108 39 39 HIS H H 7.182 0.087 1 109 39 39 HIS CA C 52.897 . 1 110 39 39 HIS CB C 33.416 . 1 111 39 39 HIS N N 118.783 0.023 1 112 40 40 THR CA C 61.746 0.047 1 113 40 40 THR CB C 69.717 0.023 1 114 40 40 THR CG2 C 21.534 . 1 115 41 41 ILE H H 8.126 0.002 1 116 41 41 ILE CA C 61.318 0.019 1 117 41 41 ILE CB C 38.667 0.058 1 118 41 41 ILE CG1 C 27.226 . 1 119 41 41 ILE CG2 C 17.491 . 1 120 41 41 ILE CD1 C 12.797 . 1 121 41 41 ILE N N 123.412 0.008 1 122 42 42 GLY H H 8.379 0.009 1 123 42 42 GLY CA C 45.135 0.057 1 124 42 42 GLY N N 113.016 0.004 1 125 43 43 VAL H H 7.887 0.001 1 126 43 43 VAL CA C 62.125 0.14 1 127 43 43 VAL CB C 32.911 0.212 1 128 43 43 VAL CG1 C 21.195 . 1 129 43 43 VAL CG2 C 21.195 . 1 130 43 43 VAL N N 118.499 0.007 1 131 44 44 GLU H H 8.481 0.004 1 132 44 44 GLU CA C 56.563 . 1 133 44 44 GLU CB C 30.124 . 1 134 44 44 GLU N N 123.938 0.003 1 135 45 45 PHE CA C 57.944 . 1 136 45 45 PHE CB C 39.423 0.032 1 137 46 46 GLY H H 8.223 0.002 1 138 46 46 GLY CA C 45.301 0.09 1 139 46 46 GLY N N 110.528 0.014 1 140 47 47 SER H H 8.028 0.002 1 141 47 47 SER CA C 56.134 . 1 142 47 47 SER CB C 67.884 0.036 1 143 47 47 SER N N 112.397 0.008 1 144 48 48 LYS H H 7.816 0.022 1 145 48 48 LYS CA C 56.078 0.175 1 146 48 48 LYS CB C 37.281 0.158 1 147 48 48 LYS CG C 24.625 . 1 148 48 48 LYS CD C 31.939 . 1 149 48 48 LYS CE C 41.769 . 1 150 48 48 LYS N N 121.301 0.085 1 151 49 49 ILE H H 8.409 0.016 1 152 49 49 ILE CA C 60.404 0.011 1 153 49 49 ILE CB C 38.488 0.016 1 154 49 49 ILE CG1 C 29.433 . 1 155 49 49 ILE CG2 C 18.267 0.132 1 156 49 49 ILE CD1 C 13.874 0.027 1 157 49 49 ILE N N 125.354 0.088 1 158 50 50 ILE H H 8.992 0.011 1 159 50 50 ILE CA C 59.086 0.019 1 160 50 50 ILE CB C 41.602 0.013 1 161 50 50 ILE CG1 C 26.424 . 1 162 50 50 ILE CG2 C 18.457 . 1 163 50 50 ILE CD1 C 15.111 . 1 164 50 50 ILE N N 121.688 0.203 1 165 51 51 ASN H H 8.572 0.004 1 166 51 51 ASN CA C 51.656 0.034 1 167 51 51 ASN CB C 39.470 0.031 1 168 51 51 ASN N N 121.456 0.034 1 169 52 52 VAL H H 9.000 0.002 1 170 52 52 VAL CA C 60.711 . 1 171 52 52 VAL CB C 32.540 . 1 172 52 52 VAL N N 126.306 0.012 1 173 53 53 GLY CA C 46.908 . 1 174 54 54 GLY H H 8.133 0.008 1 175 54 54 GLY CA C 44.769 0.031 1 176 54 54 GLY N N 106.226 0.017 1 177 55 55 LYS H H 7.374 0.013 1 178 55 55 LYS CA C 52.863 0.0 1 179 55 55 LYS CB C 33.526 0.128 1 180 55 55 LYS CG C 24.547 . 1 181 55 55 LYS CD C 28.289 . 1 182 55 55 LYS CE C 43.793 . 1 183 55 55 LYS N N 118.803 0.003 1 184 56 56 TYR H H 9.731 0.002 1 185 56 56 TYR CA C 58.264 0.035 1 186 56 56 TYR CB C 39.085 0.03 1 187 56 56 TYR N N 122.271 0.009 1 188 57 57 VAL H H 9.509 0.003 1 189 57 57 VAL CA C 60.316 0.019 1 190 57 57 VAL CB C 34.074 0.018 1 191 57 57 VAL CG1 C 22.306 . 1 192 57 57 VAL CG2 C 22.306 . 1 193 57 57 VAL N N 127.212 0.066 1 194 58 58 LYS H H 9.086 0.005 1 195 58 58 LYS CA C 55.329 0.031 1 196 58 58 LYS CB C 33.193 0.042 1 197 58 58 LYS N N 128.324 0.026 1 198 59 59 LEU H H 8.756 0.002 1 199 59 59 LEU CA C 52.855 0.009 1 200 59 59 LEU CB C 42.837 0.018 1 201 59 59 LEU N N 126.846 0.002 1 202 60 60 GLN H H 8.511 0.001 1 203 60 60 GLN CA C 55.077 . 1 204 60 60 GLN CB C 30.292 . 1 205 60 60 GLN N N 123.432 0.004 1 206 62 62 TRP H H 10.667 . 1 207 62 62 TRP NE1 N 129.214 . 1 208 64 64 THR CA C 66.302 . 1 209 64 64 THR CB C 68.539 . 1 210 64 64 THR CG2 C 21.616 . 1 211 65 65 ALA H H 7.737 0.002 1 212 65 65 ALA CA C 52.992 0.162 1 213 65 65 ALA CB C 19.073 0.039 1 214 65 65 ALA N N 121.870 0.118 1 215 66 66 GLY H H 8.299 0.001 1 216 66 66 GLY CA C 45.374 0.007 1 217 66 66 GLY N N 108.143 0.006 1 218 67 67 GLN H H 7.730 0.001 1 219 67 67 GLN CA C 57.241 . 1 220 67 67 GLN CB C 30.353 . 1 221 67 67 GLN N N 124.697 0.003 1 222 71 71 ARG CA C 55.882 . 1 223 71 71 ARG CB C 31.219 . 1 224 71 71 ARG CG C 26.946 . 1 225 71 71 ARG CD C 43.274 . 1 226 72 72 SER H H 7.875 0.001 1 227 72 72 SER CA C 60.043 . 1 228 72 72 SER CB C 64.746 . 1 229 72 72 SER N N 122.897 0.006 1 230 74 74 THR CA C 61.592 . 1 231 74 74 THR CB C 70.083 . 1 232 74 74 THR CG2 C 21.493 . 1 233 75 75 ARG H H 7.991 0.003 1 234 75 75 ARG CA C 58.185 . 1 235 75 75 ARG CB C 31.144 . 1 236 75 75 ARG N N 127.934 0.046 1 237 78 78 TYR CA C 58.161 . 1 238 78 78 TYR CB C 38.752 . 1 239 79 79 ARG H H 7.238 0.067 1 240 79 79 ARG CA C 60.440 . 1 241 79 79 ARG CB C 28.246 . 1 242 79 79 ARG N N 115.742 0.265 1 243 80 80 GLY CA C 45.325 0.052 1 244 81 81 ALA H H 7.710 0.002 1 245 81 81 ALA CA C 53.002 0.098 1 246 81 81 ALA CB C 19.355 0.044 1 247 81 81 ALA N N 122.090 0.0 1 248 82 82 ALA H H 8.870 0.004 1 249 82 82 ALA CA C 52.369 0.094 1 250 82 82 ALA CB C 21.349 0.036 1 251 82 82 ALA N N 123.309 0.002 1 252 83 83 GLY H H 7.494 0.016 1 253 83 83 GLY CA C 43.576 0.091 1 254 83 83 GLY N N 103.689 0.077 1 255 84 84 ALA H H 8.384 0.042 1 256 84 84 ALA CA C 50.546 . 1 257 84 84 ALA CB C 21.918 0.063 1 258 84 84 ALA N N 119.961 1.449 1 259 85 85 LEU H H 8.282 0.001 1 260 85 85 LEU CA C 55.024 0.061 1 261 85 85 LEU CB C 42.678 0.165 1 262 85 85 LEU N N 123.504 0.01 1 263 86 86 LEU H H 8.850 0.003 1 264 86 86 LEU CA C 54.991 . 1 265 86 86 LEU CB C 42.885 . 1 266 86 86 LEU CG C 29.493 . 1 267 86 86 LEU CD1 C 22.839 . 1 268 86 86 LEU CD2 C 22.839 . 1 269 86 86 LEU N N 126.913 0.01 1 270 87 87 VAL CA C 61.633 . 1 271 87 87 VAL CB C 34.071 . 1 272 87 87 VAL CG1 C 22.637 . 1 273 87 87 VAL CG2 C 22.637 . 1 274 88 88 TYR H H 8.402 0.009 1 275 88 88 TYR CA C 55.379 0.0 1 276 88 88 TYR CB C 39.104 0.009 1 277 88 88 TYR N N 120.232 0.027 1 278 89 89 ASP H H 8.594 0.007 1 279 89 89 ASP CA C 51.107 0.108 1 280 89 89 ASP CB C 43.612 0.036 1 281 89 89 ASP N N 120.523 0.048 1 282 90 90 ILE H H 8.544 0.012 1 283 90 90 ILE CA C 65.084 0.013 1 284 90 90 ILE CB C 38.388 0.041 1 285 90 90 ILE CG1 C 26.768 . 1 286 90 90 ILE CG2 C 18.395 . 1 287 90 90 ILE N N 119.923 0.032 1 288 91 91 THR H H 9.185 0.002 1 289 91 91 THR CA C 61.923 0.032 1 290 91 91 THR CB C 69.775 0.012 1 291 91 91 THR N N 112.884 0.0 1 292 92 92 SER H H 7.979 0.012 1 293 92 92 SER CA C 55.041 0.03 1 294 92 92 SER CB C 62.909 0.038 1 295 92 92 SER N N 114.458 0.006 1 296 93 93 ARG H H 10.167 0.002 1 297 93 93 ARG CA C 60.033 0.068 1 298 93 93 ARG CB C 29.337 0.03 1 299 93 93 ARG CG C 27.525 . 1 300 93 93 ARG N N 133.151 0.003 1 301 94 94 GLU H H 8.960 0.001 1 302 94 94 GLU CA C 60.098 0.052 1 303 94 94 GLU CB C 29.305 0.015 1 304 94 94 GLU CG C 36.167 . 1 305 94 94 GLU N N 119.033 0.004 1 306 95 95 THR H H 7.709 0.002 1 307 95 95 THR CA C 65.040 0.029 1 308 95 95 THR CB C 69.125 0.007 1 309 95 95 THR CG2 C 22.494 . 1 310 95 95 THR N N 109.221 0.002 1 311 96 96 TYR H H 7.117 0.002 1 312 96 96 TYR CA C 58.754 0.043 1 313 96 96 TYR CB C 40.063 0.029 1 314 96 96 TYR N N 125.305 0.001 1 315 97 97 ASN H H 8.711 0.001 1 316 97 97 ASN CA C 54.773 0.006 1 317 97 97 ASN CB C 37.437 0.072 1 318 97 97 ASN N N 120.834 0.009 1 319 98 98 ALA H H 6.899 0.006 1 320 98 98 ALA CA C 52.857 0.026 1 321 98 98 ALA CB C 20.006 0.034 1 322 98 98 ALA N N 118.827 0.016 1 323 99 99 LEU H H 7.236 0.002 1 324 99 99 LEU CA C 58.734 0.081 1 325 99 99 LEU CB C 42.917 0.054 1 326 99 99 LEU CG C 28.304 . 1 327 99 99 LEU N N 116.372 0.0 1 328 100 100 THR H H 7.984 0.018 1 329 100 100 THR CA C 61.280 . 1 330 100 100 THR CB C 67.762 . 1 331 100 100 THR N N 112.669 0.239 1 332 102 102 TRP HE3 H 10.253 . 1 333 102 102 TRP CA C 60.350 . 1 334 102 102 TRP CB C 31.576 . 1 335 102 102 TRP NE1 N 129.352 . 1 336 103 103 LEU H H 8.561 0.002 1 337 103 103 LEU CA C 58.131 0.015 1 338 103 103 LEU CB C 42.527 0.03 1 339 103 103 LEU CG C 25.294 . 1 340 103 103 LEU CD1 C 24.095 . 1 341 103 103 LEU CD2 C 24.095 . 1 342 103 103 LEU N N 118.945 0.005 1 343 104 104 THR H H 7.955 0.003 1 344 104 104 THR CA C 66.511 0.01 1 345 104 104 THR CB C 68.679 0.051 1 346 104 104 THR CG2 C 21.474 . 1 347 104 104 THR N N 114.736 0.014 1 348 105 105 ASP H H 7.594 0.002 1 349 105 105 ASP CA C 57.797 0.053 1 350 105 105 ASP CB C 39.730 0.012 1 351 105 105 ASP N N 121.980 0.007 1 352 106 106 ALA H H 8.472 0.002 1 353 106 106 ALA CA C 55.649 0.01 1 354 106 106 ALA CB C 17.418 0.136 1 355 106 106 ALA N N 120.807 . 1 356 107 107 ARG H H 7.730 0.001 1 357 107 107 ARG CA C 58.230 0.004 1 358 107 107 ARG CB C 30.078 0.118 1 359 107 107 ARG N N 113.602 0.01 1 360 108 108 MET H H 7.660 0.004 1 361 108 108 MET CA C 57.341 0.049 1 362 108 108 MET CB C 33.689 . 1 363 108 108 MET CG C 31.896 . 1 364 108 108 MET N N 115.766 0.014 1 365 109 109 LEU H H 8.215 0.001 1 366 109 109 LEU CA C 55.947 0.075 1 367 109 109 LEU CB C 42.768 0.027 1 368 109 109 LEU N N 116.973 0.009 1 369 110 110 ALA H H 7.628 0.002 1 370 110 110 ALA CA C 52.140 0.033 1 371 110 110 ALA CB C 19.569 0.03 1 372 110 110 ALA N N 121.121 0.004 1 373 111 111 SER H H 7.515 0.001 1 374 111 111 SER CA C 58.877 . 1 375 111 111 SER CB C 64.439 . 1 376 111 111 SER N N 111.480 0.0 1 377 113 113 ASN CA C 52.583 0.031 1 378 113 113 ASN CB C 38.762 0.009 1 379 114 114 ILE H H 7.252 0.001 1 380 114 114 ILE CA C 62.542 0.012 1 381 114 114 ILE CB C 38.624 0.066 1 382 114 114 ILE N N 121.678 0.003 1 383 115 115 VAL H H 7.419 0.003 1 384 115 115 VAL CA C 62.693 . 1 385 115 115 VAL CB C 31.995 . 1 386 115 115 VAL N N 129.585 0.002 1 387 116 116 ILE CA C 59.447 . 1 388 116 116 ILE CB C 40.324 . 1 389 116 116 ILE CG1 C 31.867 . 1 390 116 116 ILE CG2 C 18.756 . 1 391 116 116 ILE CD1 C 14.069 . 1 392 117 117 ILE H H 8.543 0.001 1 393 117 117 ILE CA C 58.037 0.106 1 394 117 117 ILE CB C 41.900 0.014 1 395 117 117 ILE CG1 C 27.614 . 1 396 117 117 ILE CG2 C 15.974 . 1 397 117 117 ILE CD1 C 13.377 . 1 398 117 117 ILE N N 126.025 0.007 1 399 118 118 LEU H H 9.083 0.003 1 400 118 118 LEU CA C 53.902 0.077 1 401 118 118 LEU CB C 44.069 0.007 1 402 118 118 LEU CG C 26.483 . 1 403 118 118 LEU CD1 C 25.531 . 1 404 118 118 LEU CD2 C 25.531 . 1 405 118 118 LEU N N 131.875 0.004 1 406 119 119 CYS H H 9.374 0.002 1 407 119 119 CYS CA C 56.587 0.01 1 408 119 119 CYS CB C 29.405 0.012 1 409 119 119 CYS N N 124.226 0.002 1 410 120 120 GLY H H 8.559 0.001 1 411 120 120 GLY CA C 45.366 . 1 412 120 120 GLY N N 111.252 0.004 1 413 122 122 LYS CA C 56.912 . 1 414 122 122 LYS CB C 29.090 . 1 415 123 123 LYS H H 8.693 0.001 1 416 123 123 LYS CA C 58.302 0.048 1 417 123 123 LYS CB C 31.020 0.031 1 418 123 123 LYS N N 117.258 0.003 1 419 124 124 ASP H H 8.531 0.0 1 420 124 124 ASP CA C 55.057 0.019 1 421 124 124 ASP CB C 40.336 0.013 1 422 124 124 ASP N N 115.034 0.007 1 423 125 125 LEU H H 8.105 0.001 1 424 125 125 LEU CA C 53.490 0.027 1 425 125 125 LEU CB C 39.455 0.044 1 426 125 125 LEU CG C 26.264 . 1 427 125 125 LEU CD2 C 21.914 . 1 428 125 125 LEU N N 123.074 0.011 1 429 126 126 ASP H H 6.929 0.001 1 430 126 126 ASP CA C 57.857 0.01 1 431 126 126 ASP CB C 42.529 0.025 1 432 126 126 ASP N N 118.395 0.002 1 433 127 127 ALA H H 8.585 0.001 1 434 127 127 ALA CA C 54.921 0.139 1 435 127 127 ALA CB C 18.416 0.021 1 436 127 127 ALA N N 120.817 0.004 1 437 128 128 ASP H H 7.912 0.004 1 438 128 128 ASP CA C 53.257 0.094 1 439 128 128 ASP CB C 41.894 0.018 1 440 128 128 ASP N N 116.144 0.001 1 441 129 129 ARG H H 7.177 0.001 1 442 129 129 ARG CA C 58.284 0.051 1 443 129 129 ARG CB C 32.460 0.007 1 444 129 129 ARG CG C 27.930 . 1 445 129 129 ARG N N 119.225 0.006 1 446 130 130 GLU H H 9.427 0.004 1 447 130 130 GLU CA C 56.272 0.024 1 448 130 130 GLU CG C 36.774 . 1 449 130 130 GLU N N 122.956 0.003 1 450 131 131 VAL H H 7.402 0.001 1 451 131 131 VAL CA C 60.763 0.032 1 452 131 131 VAL CB C 33.618 0.263 1 453 131 131 VAL CG1 C 19.790 . 2 454 131 131 VAL CG2 C 19.344 . 2 455 131 131 VAL N N 121.123 0.012 1 456 132 132 THR H H 9.828 0.001 1 457 132 132 THR CA C 62.054 0.082 1 458 132 132 THR CB C 70.450 0.011 1 459 132 132 THR CG2 C 21.991 . 1 460 132 132 THR N N 120.641 0.004 1 461 133 133 PHE H H 8.962 0.002 1 462 133 133 PHE CA C 61.640 0.01 1 463 133 133 PHE CB C 39.422 0.013 1 464 133 133 PHE N N 124.779 0.002 1 465 134 134 LEU H H 8.472 0.001 1 466 134 134 LEU CA C 58.189 0.018 1 467 134 134 LEU CB C 42.240 0.016 1 468 134 134 LEU CG C 27.146 . 1 469 134 134 LEU CD1 C 24.225 . 1 470 134 134 LEU CD2 C 24.225 . 1 471 134 134 LEU N N 118.000 0.005 1 472 135 135 GLU H H 8.096 0.003 1 473 135 135 GLU CA C 58.789 0.015 1 474 135 135 GLU CB C 28.153 0.013 1 475 135 135 GLU CG C 35.653 . 1 476 135 135 GLU N N 119.546 0.006 1 477 136 136 ALA H H 7.105 0.001 1 478 136 136 ALA CA C 54.414 0.016 1 479 136 136 ALA CB C 20.627 0.011 1 480 136 136 ALA N N 126.858 0.024 1 481 137 137 SER H H 7.994 0.001 1 482 137 137 SER CA C 61.217 0.08 1 483 137 137 SER CB C 62.550 0.032 1 484 137 137 SER N N 113.321 0.006 1 485 138 138 ARG H H 7.568 0.001 1 486 138 138 ARG CA C 59.125 0.002 1 487 138 138 ARG CB C 29.412 0.05 1 488 138 138 ARG CG C 27.206 . 1 489 138 138 ARG CD C 43.307 . 1 490 138 138 ARG N N 122.854 0.001 1 491 139 139 PHE H H 7.816 0.003 1 492 139 139 PHE CA C 61.534 0.045 1 493 139 139 PHE CB C 39.396 0.006 1 494 139 139 PHE N N 122.165 0.001 1 495 140 140 ALA H H 8.719 0.001 1 496 140 140 ALA CA C 55.672 0.024 1 497 140 140 ALA CB C 18.127 0.017 1 498 140 140 ALA N N 122.408 0.011 1 499 141 141 GLN H H 8.038 0.001 1 500 141 141 GLN CA C 59.127 0.006 1 501 141 141 GLN CB C 28.448 0.023 1 502 141 141 GLN CG C 33.802 . 1 503 141 141 GLN N N 118.518 0.001 1 504 142 142 GLU H H 8.301 0.003 1 505 142 142 GLU CA C 58.490 0.01 1 506 142 142 GLU CB C 29.465 0.03 1 507 142 142 GLU CG C 36.614 . 1 508 142 142 GLU N N 118.794 0.005 1 509 143 143 ASN H H 7.108 0.004 1 510 143 143 ASN CA C 53.484 0.016 1 511 143 143 ASN CB C 39.732 0.005 1 512 143 143 ASN N N 114.065 0.008 1 513 144 144 GLU H H 7.580 0.001 1 514 144 144 GLU CA C 57.449 0.066 1 515 144 144 GLU CB C 26.889 0.001 1 516 144 144 GLU CG C 36.981 . 1 517 144 144 GLU N N 116.107 0.008 1 518 145 145 LEU H H 8.548 0.002 1 519 145 145 LEU CA C 52.848 0.031 1 520 145 145 LEU CB C 43.427 0.055 1 521 145 145 LEU CG C 26.849 . 1 522 145 145 LEU CD1 C 26.849 . 1 523 145 145 LEU CD2 C 26.849 . 1 524 145 145 LEU N N 117.159 0.011 1 525 146 146 MET H H 7.321 0.002 1 526 146 146 MET CA C 56.385 0.125 1 527 146 146 MET CB C 35.128 0.071 1 528 146 146 MET CG C 32.716 . 1 529 146 146 MET N N 120.834 0.001 1 530 147 147 PHE H H 8.416 0.001 1 531 147 147 PHE CA C 56.332 0.041 1 532 147 147 PHE CB C 42.726 0.031 1 533 147 147 PHE N N 122.037 0.032 1 534 148 148 LEU H H 8.503 0.002 1 535 148 148 LEU CA C 54.142 0.014 1 536 148 148 LEU CB C 46.895 0.026 1 537 148 148 LEU CG C 26.027 . 1 538 148 148 LEU CD1 C 26.027 . 1 539 148 148 LEU CD2 C 26.027 . 1 540 148 148 LEU N N 129.841 0.002 1 541 149 149 GLU H H 8.067 0.001 1 542 149 149 GLU CA C 55.371 0.03 1 543 149 149 GLU CB C 31.330 0.032 1 544 149 149 GLU CG C 39.003 . 1 545 149 149 GLU N N 116.872 0.0 1 546 150 150 THR H H 8.785 0.001 1 547 150 150 THR CA C 59.676 0.013 1 548 150 150 THR CB C 73.372 0.057 1 549 150 150 THR CG2 C 20.651 . 1 550 150 150 THR N N 111.476 0.002 1 551 151 151 SER H H 8.200 0.002 1 552 151 151 SER CA C 57.552 0.1 1 553 151 151 SER CB C 65.050 0.051 1 554 151 151 SER N N 111.584 0.003 1 555 152 152 ALA H H 9.157 0.002 1 556 152 152 ALA CA C 54.703 0.038 1 557 152 152 ALA CB C 18.796 0.032 1 558 152 152 ALA N N 133.185 0.001 1 559 153 153 LEU H H 7.110 0.002 1 560 153 153 LEU CA C 57.711 0.008 1 561 153 153 LEU CB C 43.161 0.027 1 562 153 153 LEU CG C 24.584 . 1 563 153 153 LEU CD1 C 24.584 . 1 564 153 153 LEU CD2 C 24.584 . 1 565 153 153 LEU N N 117.313 0.002 1 566 154 154 THR H H 7.977 0.002 1 567 154 154 THR CA C 61.686 0.069 1 568 154 154 THR CB C 69.873 0.083 1 569 154 154 THR CG2 C 21.554 . 1 570 154 154 THR N N 106.684 0.007 1 571 155 155 GLY H H 8.006 0.002 1 572 155 155 GLY CA C 45.085 0.019 1 573 155 155 GLY N N 110.546 0.002 1 574 156 156 GLU H H 7.955 0.002 1 575 156 156 GLU CA C 58.997 0.063 1 576 156 156 GLU CB C 29.457 0.028 1 577 156 156 GLU CG C 35.478 . 1 578 156 156 GLU N N 124.958 0.008 1 579 157 157 ASP H H 9.005 0.004 1 580 157 157 ASP CA C 54.750 0.04 1 581 157 157 ASP CB C 37.496 0.024 1 582 157 157 ASP N N 119.618 0.005 1 583 158 158 VAL H H 7.658 0.002 1 584 158 158 VAL CA C 68.463 0.002 1 585 158 158 VAL CB C 30.585 0.041 1 586 158 158 VAL CG1 C 22.020 . 1 587 158 158 VAL CG2 C 22.020 . 1 588 158 158 VAL N N 120.744 0.011 1 589 159 159 GLU H H 8.654 0.003 1 590 159 159 GLU CA C 60.449 0.04 1 591 159 159 GLU CB C 29.329 0.001 1 592 159 159 GLU CG C 36.579 . 1 593 159 159 GLU N N 118.905 0.071 1 594 160 160 GLU H H 8.493 0.001 1 595 160 160 GLU CA C 59.421 0.014 1 596 160 160 GLU CB C 28.766 0.014 1 597 160 160 GLU CG C 36.305 . 1 598 160 160 GLU N N 116.547 0.003 1 599 161 161 ALA H H 7.682 0.001 1 600 161 161 ALA CA C 55.658 0.006 1 601 161 161 ALA CB C 17.828 0.005 1 602 161 161 ALA N N 121.148 0.002 1 603 162 162 PHE H H 6.899 0.005 1 604 162 162 PHE CA C 62.753 0.103 1 605 162 162 PHE CB C 40.160 0.054 1 606 162 162 PHE N N 113.012 0.0 1 607 163 163 VAL H H 8.659 0.006 1 608 163 163 VAL CA C 67.247 0.006 1 609 163 163 VAL CB C 31.865 0.033 1 610 163 163 VAL CG1 C 21.579 . 1 611 163 163 VAL CG2 C 21.579 . 1 612 163 163 VAL N N 119.048 0.071 1 613 164 164 GLN H H 9.186 0.002 1 614 164 164 GLN CA C 59.410 0.038 1 615 164 164 GLN CB C 27.476 0.071 1 616 164 164 GLN CG C 34.444 . 1 617 164 164 GLN N N 118.265 0.002 1 618 165 165 CYS H H 7.319 0.002 1 619 165 165 CYS CA C 63.188 0.027 1 620 165 165 CYS CB C 26.650 0.067 1 621 165 165 CYS N N 118.152 0.0 1 622 166 166 ALA H H 8.203 0.001 1 623 166 166 ALA CA C 55.737 0.059 1 624 166 166 ALA CB C 18.552 0.061 1 625 166 166 ALA N N 118.803 0.009 1 626 167 167 ARG H H 9.091 0.004 1 627 167 167 ARG CA C 60.007 0.031 1 628 167 167 ARG CB C 30.468 0.02 1 629 167 167 ARG CG C 27.866 . 1 630 167 167 ARG CD C 43.751 . 1 631 167 167 ARG N N 117.151 0.11 1 632 168 168 LYS H H 7.575 0.002 1 633 168 168 LYS CA C 58.567 0.025 1 634 168 168 LYS CB C 31.573 0.011 1 635 168 168 LYS CG C 24.891 . 1 636 168 168 LYS CD C 25.360 . 1 637 168 168 LYS CE C 41.091 . 1 638 168 168 LYS N N 119.036 0.002 1 639 169 169 ILE H H 7.791 0.003 1 640 169 169 ILE CA C 65.889 0.127 1 641 169 169 ILE CB C 38.411 0.054 1 642 169 169 ILE CG1 C 31.955 . 1 643 169 169 ILE CG2 C 18.219 . 1 644 169 169 ILE N N 119.822 0.002 1 645 170 170 LEU H H 8.049 0.031 1 646 170 170 LEU CA C 57.900 0.027 1 647 170 170 LEU CB C 41.611 0.026 1 648 170 170 LEU CG C 25.050 . 1 649 170 170 LEU CD1 C 23.673 . 1 650 170 170 LEU CD2 C 23.673 . 1 651 170 170 LEU N N 118.703 0.213 1 652 171 171 ASN H H 7.978 0.003 1 653 171 171 ASN CA C 55.353 0.015 1 654 171 171 ASN CB C 39.083 0.015 1 655 171 171 ASN N N 116.648 0.01 1 656 172 172 LYS H H 7.993 0.002 1 657 172 172 LYS CA C 57.846 0.021 1 658 172 172 LYS CB C 32.812 0.02 1 659 172 172 LYS CG C 24.715 . 1 660 172 172 LYS CD C 29.124 . 1 661 172 172 LYS CE C 41.793 . 1 662 172 172 LYS N N 118.405 0.018 1 663 173 173 HIS H H 7.921 0.001 1 664 173 173 HIS N N 116.583 0.0 1 665 174 174 HIS H H 7.800 0.006 1 666 174 174 HIS CA C 57.528 . 1 667 174 174 HIS N N 125.654 0.011 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 $software_2 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' 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 GDP _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 GDP N1 N 110.544 . 1 2 1 1 GDP HN1 H 12.802 . 1 stop_ save_