data_34149 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of human GATA2 C-terminal zinc finger domain ; _BMRB_accession_number 34149 _BMRB_flat_file_name bmr34149.str _Entry_type original _Submission_date 2017-06-16 _Accession_date 2017-06-16 _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 Nurmohamed S. S. . 2 Broadhurst R. W. . 3 May G. . . 4 Enver T. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 294 "13C chemical shifts" 178 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-02-01 original BMRB . stop_ _Original_release_date 2018-05-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR structure of human GATA2 C-terminal zinc finger domain ; _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 Nurmohamed S. S. . 2 Broadhurst R. W. . 3 May G. . . 4 Enver T. . . 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 'Endothelial transcription factor GATA-2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_ZN 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 7700.792 _Mol_thiol_state 'other bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; MAHHHHHHSSGLEVLFQGPR RAGTCCANCQTTTTTLWRRN ANGDPVCNACGLYYKLHNVN RPLTMKKE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -18 MET 2 -17 ALA 3 -16 HIS 4 -15 HIS 5 -14 HIS 6 -13 HIS 7 -12 HIS 8 -11 HIS 9 -10 SER 10 -9 SER 11 -8 GLY 12 -7 LEU 13 -6 GLU 14 -5 VAL 15 -4 LEU 16 -3 PHE 17 -2 GLN 18 -1 GLY 19 0 PRO 20 1 ARG 21 2 ARG 22 3 ALA 23 4 GLY 24 5 THR 25 6 CYS 26 7 CYS 27 8 ALA 28 9 ASN 29 10 CYS 30 11 GLN 31 12 THR 32 13 THR 33 14 THR 34 15 THR 35 16 THR 36 17 LEU 37 18 TRP 38 19 ARG 39 20 ARG 40 21 ASN 41 22 ALA 42 23 ASN 43 24 GLY 44 25 ASP 45 26 PRO 46 27 VAL 47 28 CYS 48 29 ASN 49 30 ALA 50 31 CYS 51 32 GLY 52 33 LEU 53 34 TYR 54 35 TYR 55 36 LYS 56 37 LEU 57 38 HIS 58 39 ASN 59 40 VAL 60 41 ASN 61 42 ARG 62 43 PRO 63 44 LEU 64 45 THR 65 46 MET 66 47 LYS 67 48 LYS 68 49 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_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 Human 9606 Eukaryota Metazoa Homo sapiens GATA2 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' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '10 mg/L [U-99% 13C; U-99% 15N] GATA2 Zinc Finger 2, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 10 mg/L '[U-99% 13C; U-99% 15N]' 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 refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Analysis _Version 2.4.1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX500 _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX800 _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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' 150 . mM pH 7 . pH pressure 1 . Pa temperature 273 . 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 0.00 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.00 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N TOCSY' '3D HBHA(CO)NH' '3D HNCO' '2D 1H-15N HSQC' '2D 1H-13C HSQC' 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 _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 -17 2 ALA HA H 3.979 0.012 1 2 -17 2 ALA HB H 1.395 0.011 1 3 -17 2 ALA CA C 51.694 0.005 1 4 -17 2 ALA CB C 19.716 0.013 1 5 -10 9 SER HA H 4.452 0.01 1 6 -10 9 SER HB2 H 3.821 0.002 1 7 -10 9 SER CA C 58.43 0.056 1 8 -10 9 SER CB C 63.729 0.036 1 9 -9 10 SER H H 8.601 0.008 1 10 -9 10 SER HA H 4.465 0.03 1 11 -9 10 SER HB2 H 3.885 0.004 1 12 -9 10 SER CA C 58.594 0.105 1 13 -9 10 SER CB C 63.78 0.071 1 14 -9 10 SER N N 117.884 0.046 1 15 -8 11 GLY H H 8.516 0.004 1 16 -8 11 GLY HA2 H 3.963 0.021 1 17 -8 11 GLY CA C 45.379 0.037 1 18 -8 11 GLY N N 110.436 0.047 1 19 -7 12 LEU H H 8.105 0.01 1 20 -7 12 LEU HA H 4.323 0.011 1 21 -7 12 LEU HB2 H 1.426 0.024 2 22 -7 12 LEU HB3 H 1.583 0.027 2 23 -7 12 LEU HD1 H 0.899 0 2 24 -7 12 LEU HD2 H 0.816 0 2 25 -7 12 LEU CA C 55.103 0.04 1 26 -7 12 LEU CB C 42.323 0.017 1 27 -7 12 LEU CD2 C 23.267 0 1 28 -7 12 LEU N N 120.896 0.056 1 29 -6 13 GLU H H 8.533 0.01 1 30 -6 13 GLU HA H 4.225 0.004 1 31 -6 13 GLU HB2 H 1.844 0 2 32 -6 13 GLU HB3 H 1.53 0 2 33 -6 13 GLU HG2 H 2.245 0 1 34 -6 13 GLU CA C 56.791 0.031 1 35 -6 13 GLU CB C 29.986 0.05 1 36 -6 13 GLU CG C 34.471 0 1 37 -6 13 GLU N N 121.249 0.067 1 38 -5 14 VAL H H 8.129 0.007 1 39 -5 14 VAL HA H 4.032 0.014 1 40 -5 14 VAL HB H 2.028 0.001 1 41 -5 14 VAL HG1 H 0.854 0.017 2 42 -5 14 VAL HG2 H 0.884 0.01 2 43 -5 14 VAL CA C 62.344 0.035 1 44 -5 14 VAL CB C 32.56 0.05 1 45 -5 14 VAL CG1 C 21.08 0.119 1 46 -5 14 VAL CG2 C 20.51 0 1 47 -5 14 VAL N N 120.868 0.015 1 48 -4 15 LEU H H 8.235 0.025 1 49 -4 15 LEU HA H 4.315 0.008 1 50 -4 15 LEU HB2 H 1.361 0.029 2 51 -4 15 LEU HB3 H 1.547 0 2 52 -4 15 LEU HD1 H 0.844 0 1 53 -4 15 LEU CA C 54.918 0.02 1 54 -4 15 LEU CB C 42.347 0.043 1 55 -4 15 LEU N N 124.965 0.116 1 56 -3 16 PHE H H 8.262 0.03 1 57 -3 16 PHE HA H 4.584 0.022 1 58 -3 16 PHE HB2 H 3.042 0.037 1 59 -3 16 PHE HD1 H 7.199 0 1 60 -3 16 PHE HD2 H 7.199 0 1 61 -3 16 PHE HE1 H 7.288 0 1 62 -3 16 PHE HE2 H 7.288 0 1 63 -3 16 PHE HZ H 7.243 0 1 64 -3 16 PHE CA C 57.782 0.03 1 65 -3 16 PHE CB C 39.462 0.017 1 66 -3 16 PHE CD1 C 131.59 0 1 67 -3 16 PHE CD2 C 131.59 0 1 68 -3 16 PHE CE1 C 131.6 0 1 69 -3 16 PHE CE2 C 131.6 0 1 70 -3 16 PHE CZ C 129.692 0 1 71 -3 16 PHE N N 120.761 0.103 1 72 -2 17 GLN H H 8.313 0.027 1 73 -2 17 GLN HA H 4.353 0.015 1 74 -2 17 GLN HB2 H 1.877 0.034 2 75 -2 17 GLN HB3 H 2.029 0.069 2 76 -2 17 GLN HG2 H 2.271 0 1 77 -2 17 GLN HE21 H 7.169 0.008 1 78 -2 17 GLN HE22 H 6.462 0.009 1 79 -2 17 GLN CA C 55.32 0.045 1 80 -2 17 GLN CB C 29.766 0.112 1 81 -2 17 GLN CG C 33.668 0 1 82 -2 17 GLN N N 122.348 0.121 1 83 -2 17 GLN NE2 N 112.147 0.068 1 84 -1 18 GLY H H 7.848 0.01 1 85 -1 18 GLY HA2 H 4.03 0.021 1 86 -1 18 GLY CA C 44.573 0.021 1 87 -1 18 GLY N N 109.52 0.049 1 88 0 19 PRO HA H 4.425 0.009 1 89 0 19 PRO HB2 H 2.281 0 2 90 0 19 PRO HB3 H 1.87 0 2 91 0 19 PRO HG2 H 1.995 0 1 92 0 19 PRO HD2 H 3.628 0.012 1 93 0 19 PRO CA C 62.986 0.064 1 94 0 19 PRO CG C 27.169 0 1 95 0 19 PRO CD C 49.712 0 1 96 1 20 ARG H H 8.497 0.009 1 97 1 20 ARG HA H 4.285 0.033 1 98 1 20 ARG HB2 H 1.658 0.009 2 99 1 20 ARG HB3 H 1.599 0.011 2 100 1 20 ARG HD2 H 3.14 0 1 101 1 20 ARG CA C 55.951 0.028 1 102 1 20 ARG CB C 30.675 0.058 1 103 1 20 ARG N N 121.047 0.078 1 104 2 21 ARG H H 8.385 0.024 1 105 2 21 ARG HA H 4.281 0.01 1 106 2 21 ARG HB2 H 1.795 0.009 2 107 2 21 ARG HB3 H 1.724 0.015 2 108 2 21 ARG HG2 H 1.586 0.005 1 109 2 21 ARG HD2 H 3.128 0.004 1 110 2 21 ARG CA C 55.715 0.082 1 111 2 21 ARG CB C 30.739 0.09 1 112 2 21 ARG CG C 26.992 0.017 1 113 2 21 ARG CD C 43.204 0 1 114 2 21 ARG N N 122.512 0.061 1 115 3 22 ALA H H 8.474 0.023 1 116 3 22 ALA HA H 4.298 0.015 1 117 3 22 ALA HB H 1.367 0.019 1 118 3 22 ALA CA C 52.599 0.033 1 119 3 22 ALA CB C 19.155 0.067 1 120 3 22 ALA N N 125.587 0.077 1 121 4 23 GLY H H 8.415 0.03 1 122 4 23 GLY HA2 H 3.891 0.014 1 123 4 23 GLY CA C 45.014 0.039 1 124 4 23 GLY N N 108.241 0.075 1 125 5 24 THR H H 7.867 0.011 1 126 5 24 THR HA H 3.798 0.016 1 127 5 24 THR HB H 3.301 0.021 1 128 5 24 THR HG2 H -0.096 0.03 1 129 5 24 THR CA C 63.116 0.065 1 130 5 24 THR CB C 69.326 0.056 1 131 5 24 THR CG2 C 20.285 0.045 1 132 5 24 THR N N 116.76 0.132 1 133 6 25 CYS H H 7.898 0.017 1 134 6 25 CYS HA H 5.1 0.01 1 135 6 25 CYS HB2 H 2.512 0.021 2 136 6 25 CYS HB3 H 2.611 0.026 2 137 6 25 CYS CA C 55.386 0.037 1 138 6 25 CYS CB C 30.289 0.053 1 139 6 25 CYS N N 120.831 0.093 1 140 7 26 CYS H H 8.93 0.013 1 141 7 26 CYS HA H 4.368 0.011 1 142 7 26 CYS HB2 H 3.055 0.024 2 143 7 26 CYS HB3 H 3.473 0.013 2 144 7 26 CYS CA C 59.779 0.057 1 145 7 26 CYS CB C 31.168 0.062 1 146 7 26 CYS N N 123.59 0.048 1 147 8 27 ALA H H 9.484 0.021 1 148 8 27 ALA HA H 4.187 0.018 1 149 8 27 ALA HB H 1.433 0.013 1 150 8 27 ALA CA C 54.898 0.035 1 151 8 27 ALA CB C 18.821 0.063 1 152 8 27 ALA N N 132.556 0.081 1 153 9 28 ASN H H 9.106 0.01 1 154 9 28 ASN HA H 5.004 0.013 1 155 9 28 ASN HB2 H 3.489 0.014 2 156 9 28 ASN HB3 H 2.672 0.016 2 157 9 28 ASN HD21 H 7.76 0.037 1 158 9 28 ASN HD22 H 8.899 0.039 1 159 9 28 ASN CA C 55.746 0.054 1 160 9 28 ASN CB C 39.928 0.041 1 161 9 28 ASN N N 116.245 0.13 1 162 9 28 ASN ND2 N 119.475 0.036 1 163 10 29 CYS H H 8.794 0.015 1 164 10 29 CYS HA H 4.932 0.019 1 165 10 29 CYS HB2 H 3.281 0.016 2 166 10 29 CYS HB3 H 2.434 0.006 2 167 10 29 CYS CA C 59.205 0.053 1 168 10 29 CYS CB C 33.634 0.07 1 169 10 29 CYS N N 118.018 0.071 1 170 11 30 GLN H H 8.036 0.015 1 171 11 30 GLN HA H 4.372 0.012 1 172 11 30 GLN HB2 H 2.335 0.025 2 173 11 30 GLN HB3 H 2.466 0.02 2 174 11 30 GLN HG2 H 2.474 0 2 175 11 30 GLN HG3 H 2.291 0.015 2 176 11 30 GLN HE21 H 6.905 0.016 1 177 11 30 GLN HE22 H 7.55 0.014 1 178 11 30 GLN CA C 58.221 0.051 1 179 11 30 GLN CB C 25.956 0.029 1 180 11 30 GLN CG C 33.634 0.055 1 181 11 30 GLN N N 115.378 0.048 1 182 11 30 GLN NE2 N 112.238 0.165 1 183 12 31 THR H H 8.589 0.01 1 184 12 31 THR HA H 4.597 0.016 1 185 12 31 THR HB H 4.605 0.01 1 186 12 31 THR HG2 H 1.186 0.011 1 187 12 31 THR CA C 63.341 0.059 1 188 12 31 THR CB C 68.425 0.088 1 189 12 31 THR CG2 C 22.077 0.03 1 190 12 31 THR N N 116.357 0.052 1 191 13 32 THR H H 8.304 0.016 1 192 13 32 THR HA H 5.166 0.015 1 193 13 32 THR HB H 4.736 0.008 1 194 13 32 THR HG2 H 1.329 0.016 1 195 13 32 THR CA C 61.211 0.05 1 196 13 32 THR CB C 69.874 0.092 1 197 13 32 THR CG2 C 21.725 0.05 1 198 13 32 THR N N 112.628 0.101 1 199 14 33 THR H H 8.34 0.012 1 200 14 33 THR HA H 4.801 0.019 1 201 14 33 THR HB H 3.991 0.013 1 202 14 33 THR HG2 H 1.145 0.016 1 203 14 33 THR CA C 60.29 0.07 1 204 14 33 THR CB C 70.594 0.116 1 205 14 33 THR CG2 C 20.765 0.066 1 206 14 33 THR N N 117.865 0.035 1 207 15 34 THR H H 7.967 0.016 1 208 15 34 THR HA H 4.489 0.012 1 209 15 34 THR HB H 3.706 0.013 1 210 15 34 THR HG2 H -0.835 0.015 1 211 15 34 THR CA C 60.102 0.038 1 212 15 34 THR CB C 67.495 0.065 1 213 15 34 THR CG2 C 15.266 0.015 1 214 15 34 THR N N 117.05 0.074 1 215 16 35 THR HA H 4.138 0.017 1 216 16 35 THR HB H 4.162 0.018 1 217 16 35 THR HG2 H 1.23 0.011 1 218 16 35 THR CA C 62.775 0.058 1 219 16 35 THR CB C 68.939 0.081 1 220 16 35 THR CG2 C 22.311 0.022 1 221 17 36 LEU H H 7.015 0.019 1 222 17 36 LEU HA H 4.33 0.011 1 223 17 36 LEU HB2 H 1.443 0.012 1 224 17 36 LEU HG H 1.336 0.01 1 225 17 36 LEU HD1 H 0.919 0.01 2 226 17 36 LEU HD2 H 0.77 0.014 2 227 17 36 LEU CA C 55.215 0.092 1 228 17 36 LEU CB C 44.7 0.045 1 229 17 36 LEU CG C 26.913 0.051 1 230 17 36 LEU CD1 C 23.849 0.074 2 231 17 36 LEU CD2 C 25.308 0.046 2 232 17 36 LEU N N 123.047 0.064 1 233 18 37 TRP H H 8.469 0.018 1 234 18 37 TRP HA H 4.704 0.018 1 235 18 37 TRP HB2 H 3.144 0.021 2 236 18 37 TRP HB3 H 3.051 0.014 2 237 18 37 TRP HD1 H 7.23 0.012 1 238 18 37 TRP HE1 H 10.063 0.015 1 239 18 37 TRP HE3 H 7.29 0.01 1 240 18 37 TRP HZ2 H 7.076 0.014 1 241 18 37 TRP HZ3 H 7.096 0.007 1 242 18 37 TRP HH2 H 6.334 0.007 1 243 18 37 TRP CA C 56.931 0.039 1 244 18 37 TRP CB C 29.883 0.05 1 245 18 37 TRP CD1 C 127.047 0.058 1 246 18 37 TRP CE3 C 120.367 0.07 1 247 18 37 TRP CZ2 C 114.393 0.05 1 248 18 37 TRP CZ3 C 123.779 0.06 1 249 18 37 TRP CH2 C 119.447 0.069 1 250 18 37 TRP N N 124.037 0.044 1 251 18 37 TRP NE1 N 127.929 0.081 1 252 19 38 ARG H H 9.225 0.022 1 253 19 38 ARG HA H 4.687 0.018 1 254 19 38 ARG HB2 H 2.074 0.018 2 255 19 38 ARG HB3 H 1.382 0.013 2 256 19 38 ARG HG2 H 1.32 0.002 1 257 19 38 ARG HD2 H 2.854 0.006 2 258 19 38 ARG HD3 H 3.282 0.018 2 259 19 38 ARG CA C 54.502 0.085 1 260 19 38 ARG CB C 32.932 0.078 1 261 19 38 ARG CG C 27.069 0.044 1 262 19 38 ARG CD C 43.89 0.056 1 263 19 38 ARG N N 124.099 0.109 1 264 20 39 ARG H H 8.445 0.027 1 265 20 39 ARG HA H 5.316 0.012 1 266 20 39 ARG HB2 H 1.582 0.044 2 267 20 39 ARG HB3 H 1.651 0.014 2 268 20 39 ARG HG2 H 1.541 0.026 2 269 20 39 ARG HG3 H 1.477 0.001 2 270 20 39 ARG HD2 H 3.031 0.011 1 271 20 39 ARG CA C 54.498 0.046 1 272 20 39 ARG CB C 34.06 0.027 1 273 20 39 ARG CG C 26.893 0.043 1 274 20 39 ARG CD C 43.425 0.044 1 275 20 39 ARG N N 119.197 0.03 1 276 21 40 ASN H H 8.839 0.023 1 277 21 40 ASN HA H 4.721 0.017 1 278 21 40 ASN HB2 H 2.748 0.012 2 279 21 40 ASN HB3 H 3.312 0.014 2 280 21 40 ASN HD21 H 7.764 0.027 1 281 21 40 ASN HD22 H 7.891 0.014 1 282 21 40 ASN CA C 50.427 0.058 1 283 21 40 ASN CB C 38.756 0.052 1 284 21 40 ASN N N 121.107 0.056 1 285 21 40 ASN ND2 N 111.884 0.095 1 286 22 41 ALA H H 8.338 0.015 1 287 22 41 ALA HA H 4.056 0.012 1 288 22 41 ALA HB H 1.363 0.016 1 289 22 41 ALA CA C 54.764 0.039 1 290 22 41 ALA CB C 18.2 0.055 1 291 22 41 ALA N N 120.945 0.102 1 292 23 42 ASN H H 7.562 0.012 1 293 23 42 ASN HA H 4.735 0.029 1 294 23 42 ASN HB2 H 2.631 0.024 2 295 23 42 ASN HB3 H 2.882 0.018 2 296 23 42 ASN HD21 H 6.897 0.015 1 297 23 42 ASN HD22 H 8.031 0.02 1 298 23 42 ASN CA C 52.929 0.057 1 299 23 42 ASN CB C 39.227 0.05 1 300 23 42 ASN N N 113.512 0.036 1 301 23 42 ASN ND2 N 114.162 0.14 1 302 24 43 GLY H H 8.177 0.013 1 303 24 43 GLY HA2 H 4.305 0.012 2 304 24 43 GLY HA3 H 3.529 0.016 2 305 24 43 GLY CA C 44.857 0.051 1 306 24 43 GLY N N 106.682 0.074 1 307 25 44 ASP H H 8.047 0.014 1 308 25 44 ASP HA H 4.954 0.01 1 309 25 44 ASP HB2 H 2.676 0.005 2 310 25 44 ASP HB3 H 2.396 0.012 2 311 25 44 ASP CA C 52.617 0.059 1 312 25 44 ASP CB C 40.314 0.069 1 313 25 44 ASP N N 122.142 0.037 1 314 26 45 PRO HA H 5.006 0.012 1 315 26 45 PRO HB2 H 1.6 0.013 2 316 26 45 PRO HB3 H 1.772 0.009 2 317 26 45 PRO HG2 H 2.145 0.013 2 318 26 45 PRO HG3 H 1.739 0.014 2 319 26 45 PRO HD2 H 3.763 0.032 2 320 26 45 PRO HD3 H 3.825 0.027 2 321 26 45 PRO CA C 62.732 0.066 1 322 26 45 PRO CB C 32.034 0.042 1 323 26 45 PRO CG C 27.542 0.056 1 324 26 45 PRO CD C 50.261 0.046 1 325 27 46 VAL H H 8.52 0.014 1 326 27 46 VAL HA H 5.744 0.014 1 327 27 46 VAL HB H 2.245 0.012 1 328 27 46 VAL HG1 H 0.696 0.013 2 329 27 46 VAL HG2 H 1.111 0.019 2 330 27 46 VAL CA C 58.648 0.067 1 331 27 46 VAL CB C 36.877 0.06 1 332 27 46 VAL CG1 C 19 0.045 2 333 27 46 VAL CG2 C 23.49 0.035 2 334 27 46 VAL N N 114.154 0.164 1 335 28 47 CYS H H 9.852 0.015 1 336 28 47 CYS HA H 4.251 0.015 1 337 28 47 CYS HB2 H 3.036 0.025 2 338 28 47 CYS HB3 H 2.497 0.01 2 339 28 47 CYS CA C 57.957 0.071 1 340 28 47 CYS CB C 31.103 0.061 1 341 28 47 CYS N N 121.504 0.171 1 342 29 48 ASN H H 7.93 0.01 1 343 29 48 ASN HA H 4.082 0.012 1 344 29 48 ASN HB2 H 2.77 0.017 2 345 29 48 ASN HB3 H 3.241 0.015 2 346 29 48 ASN HD21 H 6.99 0.008 1 347 29 48 ASN HD22 H 7.64 0.019 1 348 29 48 ASN CA C 57.762 0.077 1 349 29 48 ASN CB C 39.518 0.049 1 350 29 48 ASN N N 118.575 0.043 1 351 29 48 ASN ND2 N 114.512 0.047 1 352 30 49 ALA H H 8.276 0.018 1 353 30 49 ALA HA H 4.151 0.01 1 354 30 49 ALA HB H 1.535 0.022 1 355 30 49 ALA CA C 55.639 0.067 1 356 30 49 ALA CB C 18.464 0.051 1 357 30 49 ALA N N 119.026 0.089 1 358 31 50 CYS H H 9.4 0.022 1 359 31 50 CYS HA H 4.051 0.013 1 360 31 50 CYS HB2 H 3.178 0.023 2 361 31 50 CYS HB3 H 3.308 0.018 2 362 31 50 CYS CA C 65.596 0.042 1 363 31 50 CYS CB C 29.043 0.055 1 364 31 50 CYS N N 122.152 0.071 1 365 32 51 GLY H H 9.448 0.022 1 366 32 51 GLY HA2 H 4.028 0.015 2 367 32 51 GLY HA3 H 3.567 0.014 2 368 32 51 GLY CA C 47.622 0.052 1 369 32 51 GLY N N 109.868 0.075 1 370 33 52 LEU H H 8.888 0.027 1 371 33 52 LEU HA H 4.106 0.011 1 372 33 52 LEU HB2 H 1.516 0.03 2 373 33 52 LEU HB3 H 1.792 0.021 2 374 33 52 LEU HG H 1.693 0.017 1 375 33 52 LEU HD1 H 0.855 0.016 1 376 33 52 LEU CA C 57.896 0.046 1 377 33 52 LEU CB C 41.825 0.067 1 378 33 52 LEU CG C 26.911 0.073 1 379 33 52 LEU CD1 C 24.965 0.053 1 380 33 52 LEU N N 123.776 0.076 1 381 34 53 TYR H H 7.925 0.019 1 382 34 53 TYR HA H 4.105 0.012 1 383 34 53 TYR HB2 H 3.251 0.016 1 384 34 53 TYR HD1 H 7.319 0.009 1 385 34 53 TYR HD2 H 7.319 0.009 1 386 34 53 TYR HE1 H 6.576 0.007 1 387 34 53 TYR HE2 H 6.576 0.007 1 388 34 53 TYR CA C 62.272 0.067 1 389 34 53 TYR CB C 39.708 0.056 1 390 34 53 TYR CD1 C 133.909 0.048 1 391 34 53 TYR CD2 C 133.909 0.048 1 392 34 53 TYR CE1 C 118.499 0.039 1 393 34 53 TYR CE2 C 118.499 0.039 1 394 34 53 TYR N N 119.121 0.11 1 395 35 54 TYR H H 8.151 0.011 1 396 35 54 TYR HA H 4.39 0.014 1 397 35 54 TYR HB2 H 3.211 0.023 1 398 35 54 TYR HD1 H 6.899 0.008 1 399 35 54 TYR HD2 H 6.899 0.008 1 400 35 54 TYR HE1 H 6.709 0.008 1 401 35 54 TYR HE2 H 6.709 0.008 1 402 35 54 TYR CA C 61.399 0.071 1 403 35 54 TYR CB C 38.784 0.051 1 404 35 54 TYR CD1 C 133.343 0.069 1 405 35 54 TYR CD2 C 133.343 0.069 1 406 35 54 TYR CE1 C 117.664 0.065 1 407 35 54 TYR CE2 C 117.664 0.065 1 408 35 54 TYR N N 118.523 0.145 1 409 36 55 LYS H H 8.001 0.015 1 410 36 55 LYS HA H 4.007 0.012 1 411 36 55 LYS HB2 H 2.007 0.008 1 412 36 55 LYS HG2 H 1.466 0.01 2 413 36 55 LYS HG3 H 1.57 0.011 2 414 36 55 LYS HD2 H 1.693 0.015 2 415 36 55 LYS HD3 H 1.733 0.002 2 416 36 55 LYS HE2 H 3.016 0.009 1 417 36 55 LYS CA C 59.016 0.079 1 418 36 55 LYS CB C 32.276 0.104 1 419 36 55 LYS CG C 24.792 0.061 1 420 36 55 LYS CD C 29.228 0.052 1 421 36 55 LYS CE C 41.964 0.004 1 422 36 55 LYS N N 119.583 0.053 1 423 37 56 LEU H H 7.578 0.03 1 424 37 56 LEU HA H 4.021 0.014 1 425 37 56 LEU HB2 H 1.273 0.013 2 426 37 56 LEU HB3 H 0.842 0.011 2 427 37 56 LEU HG H 1.1 0.012 1 428 37 56 LEU HD1 H 0.643 0.018 2 429 37 56 LEU HD2 H 0.696 0.02 2 430 37 56 LEU CA C 56.643 0.061 1 431 37 56 LEU CB C 42.569 0.042 1 432 37 56 LEU CG C 26.566 0.072 1 433 37 56 LEU N N 116.287 0.096 1 434 38 57 HIS H H 8.184 0.015 1 435 38 57 HIS HA H 4.573 0.009 1 436 38 57 HIS HB2 H 3.002 0.013 2 437 38 57 HIS HB3 H 2.538 0.035 2 438 38 57 HIS HD2 H 5.488 0.014 1 439 38 57 HIS HE1 H 7.884 0.012 1 440 38 57 HIS CA C 56.539 0.109 1 441 38 57 HIS CB C 31.808 0.17 1 442 38 57 HIS CD2 C 120.552 0.049 1 443 38 57 HIS CE1 C 137.552 0 1 444 38 57 HIS N N 113.53 0.139 1 445 39 58 ASN H H 8.909 0.014 1 446 39 58 ASN HA H 3.445 0.016 1 447 39 58 ASN HB2 H 3.015 0.018 2 448 39 58 ASN HB3 H 2.624 0.027 2 449 39 58 ASN HD21 H 6.784 0.021 1 450 39 58 ASN HD22 H 7.415 0.012 1 451 39 58 ASN CA C 54.38 0.06 1 452 39 58 ASN CB C 38.188 0.055 1 453 39 58 ASN N N 116.949 0.17 1 454 39 58 ASN ND2 N 111.775 0.089 1 455 40 59 VAL H H 7.058 0.018 1 456 40 59 VAL HA H 4.417 0.011 1 457 40 59 VAL HB H 2.21 0.009 1 458 40 59 VAL HG1 H 0.934 0.015 2 459 40 59 VAL HG2 H 0.996 0.013 2 460 40 59 VAL CA C 59.479 0.037 1 461 40 59 VAL CB C 35.826 0.076 1 462 40 59 VAL CG1 C 19.742 0.048 2 463 40 59 VAL CG2 C 21.847 0.048 2 464 40 59 VAL N N 110.016 0.204 1 465 41 60 ASN H H 8.48 0.013 1 466 41 60 ASN HA H 5.012 0.014 1 467 41 60 ASN HB2 H 2.67 0.024 2 468 41 60 ASN HB3 H 2.231 0.002 2 469 41 60 ASN HD21 H 7.722 0.02 1 470 41 60 ASN HD22 H 6.922 0.007 1 471 41 60 ASN CA C 53.099 0.068 1 472 41 60 ASN CB C 38.999 0.062 1 473 41 60 ASN N N 117.95 0.081 1 474 41 60 ASN ND2 N 113.847 0.044 1 475 42 61 ARG H H 9.259 0.019 1 476 42 61 ARG HA H 3.158 0.006 1 477 42 61 ARG HB2 H 1.166 0.02 2 478 42 61 ARG HB3 H 1.668 0.013 2 479 42 61 ARG CA C 54.714 0.033 1 480 42 61 ARG CB C 32.874 0.028 1 481 42 61 ARG N N 123.251 0.113 1 482 43 62 PRO HA H 4.372 0.029 1 483 43 62 PRO HB2 H 2.221 0.019 1 484 43 62 PRO HB3 H 1.668 0.016 1 485 43 62 PRO HG2 H 1.902 0.008 1 486 43 62 PRO HD2 H 3.646 0.012 2 487 43 62 PRO HD3 H 2.952 0.011 2 488 43 62 PRO CA C 62.452 0.017 1 489 43 62 PRO CB C 32.139 0.049 1 490 43 62 PRO CG C 27.212 0.019 1 491 43 62 PRO CD C 51.903 0.061 1 492 44 63 LEU H H 8.492 0.022 1 493 44 63 LEU HA H 4.343 0.014 1 494 44 63 LEU HB2 H 1.505 0.041 2 495 44 63 LEU HB3 H 1.639 0.009 2 496 44 63 LEU HG H 1.526 0.029 1 497 44 63 LEU HD1 H 0.794 0.017 2 498 44 63 LEU HD2 H 0.859 0.02 2 499 44 63 LEU CA C 54.652 0.057 1 500 44 63 LEU CB C 41.764 0.079 1 501 44 63 LEU CG C 26.842 0.035 1 502 44 63 LEU CD1 C 23.349 0.047 2 503 44 63 LEU CD2 C 23.045 0.056 2 504 44 63 LEU N N 122.053 0.034 1 505 45 64 THR H H 7.946 0.018 1 506 45 64 THR HA H 4.288 0.01 1 507 45 64 THR HB H 4.185 0.019 1 508 45 64 THR HG2 H 1.16 0.015 1 509 45 64 THR CA C 61.381 0.034 1 510 45 64 THR CB C 69.63 0.094 1 511 45 64 THR CG2 C 21.58 0.041 1 512 45 64 THR N N 113.145 0.048 1 513 46 65 MET H H 8.385 0.016 1 514 46 65 MET HA H 4.476 0.018 1 515 46 65 MET HB2 H 1.941 0.028 1 516 46 65 MET HE H 2.057 0.025 1 517 46 65 MET CA C 55.273 0.027 1 518 46 65 MET CB C 32.698 0 1 519 46 65 MET CE C 16.973 0 1 520 46 65 MET N N 122.566 0.107 1 521 47 66 LYS H H 8.393 0.008 1 522 47 66 LYS HA H 4.282 0.009 1 523 47 66 LYS HB2 H 1.653 0 1 524 47 66 LYS CA C 56.244 0.057 1 525 47 66 LYS CB C 33.092 0.027 1 526 47 66 LYS N N 123.303 0.051 1 527 48 67 LYS H H 8.527 0.021 1 528 48 67 LYS HA H 4.326 0.013 1 529 48 67 LYS HB2 H 1.674 0 1 530 48 67 LYS CA C 56.22 0.051 1 531 48 67 LYS CB C 33.061 0.036 1 532 48 67 LYS N N 124.382 0.059 1 533 49 68 GLU H H 8.114 0.012 1 534 49 68 GLU CA C 57.846 0.02 1 535 49 68 GLU CB C 31.095 0 1 536 49 68 GLU N N 127.407 0.046 1 stop_ save_