data_34381 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of Chromogranin A (F39-D63) ; _BMRB_accession_number 34381 _BMRB_flat_file_name bmr34381.str _Entry_type original _Submission_date 2019-03-19 _Accession_date 2019-03-19 _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 Nardelli F. . . 2 Quilici G. . . 3 Ghitti M. . . 4 Curnis F. . . 5 Gori A. . . 6 Berardi A. . . 7 Corti A. . . 8 Musco G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 166 "13C chemical shifts" 133 "15N chemical shifts" 30 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-16 update BMRB 'update entry citation' 2019-12-02 original author 'original release' stop_ _Original_release_date 2019-03-22 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A stapled chromogranin A-derived peptide is a potent dual ligand for integrins alphavbeta6 and alphavbeta8 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31755501 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nardelli Francesca . . 2 Ghitti Michela . . 3 Quilici Giacomo . . 4 Gori Alessandro . . 5 Luo Qingqiong . . 6 Berardi Andrea . . 7 Sacchi Angelina . . 8 Monieri Matteo . . 9 Bergamaschi Greta . . 10 Bermel Wolfgang . . 11 Chen Fuxiang . . 12 Corti Angelo . . 13 Curnis Flavio . . 14 Musco Giovanna . . stop_ _Journal_abbreviation 'Chem. Commun. (Camb.)' _Journal_name_full 'Chemical communications (Cambridge, England)' _Journal_volume 55 _Journal_issue 98 _Journal_ISSN 1364-548X _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14777 _Page_last 14780 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Chromogranin-A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 3042.471 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 25 _Mol_residue_sequence ; FETLRGDERILSILRHQNLL KELQD ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 GLU 3 THR 4 LEU 5 ARG 6 GLY 7 ASP 8 GLU 9 ARG 10 ILE 11 LEU 12 SER 13 ILE 14 LEU 15 ARG 16 HIS 17 GLN 18 ASN 19 LEU 20 LEU 21 LYS 22 GLU 23 LEU 24 GLN 25 ASP 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 Human 9606 Eukaryota Metazoa Homo sapiens CHGA 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 '0.5 mM [U-13C; U-15N] Chromogranin A, 100 mM sodium chloride, 20 mM sodium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-13C; U-15N]' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.5 mM Chromogranin A, 100 mM sodium chloride, 20 mM sodium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-13C; U-15N] Chromogranin A, 100 mM sodium chloride, 20 mM sodium phosphate, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-13C; U-15N]' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '0.5 mM Chromogranin A, 100 mM sodium chloride, 20 mM sodium phosphate, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 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 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 Avance-600 _Field_strength 600 _Details 'triple-resonance TCI cryo-probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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' 148 . mM pH 6.5 . pH pressure 1 . bar temperature 280 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC' '2D 1H-15N HSQC' '3D HNCA' '3D HNCO' stop_ loop_ _Sample_label $sample_2 $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 1 1 PHE HA H 4.278 0.005 . 2 1 1 PHE HB2 H 3.238 0.023 . 3 1 1 PHE HB3 H 3.167 0.034 . 4 1 1 PHE HD1 H 7.262 0.014 . 5 1 1 PHE HD2 H 7.262 0.014 . 6 1 1 PHE HE1 H 7.379 0.004 . 7 1 1 PHE HE2 H 7.379 0.004 . 8 1 1 PHE HZ H 7.383 0.000 . 9 1 1 PHE C C 172.201 0.000 . 10 1 1 PHE CA C 57.191 0.051 . 11 1 1 PHE CB C 39.880 0.065 . 12 1 1 PHE CG C 136.367 0.100 . 13 1 1 PHE CD1 C 132.096 0.000 . 14 1 1 PHE CD2 C 132.096 0.000 . 15 1 1 PHE CE1 C 130.751 0.044 . 16 1 1 PHE CE2 C 130.751 0.044 . 17 1 1 PHE CZ C 132.104 0.061 . 18 2 2 GLU H H 8.755 0.005 . 19 2 2 GLU HA H 4.429 0.015 . 20 2 2 GLU HB2 H 1.893 0.003 . 21 2 2 GLU HB3 H 2.029 0.003 . 22 2 2 GLU HG2 H 2.244 0.015 . 23 2 2 GLU HG3 H 2.236 0.010 . 24 2 2 GLU C C 175.759 0.000 . 25 2 2 GLU CA C 56.041 0.051 . 26 2 2 GLU CB C 30.953 0.082 . 27 2 2 GLU CG C 36.355 0.075 . 28 2 2 GLU CD C 184.150 0.000 . 29 2 2 GLU N N 124.349 0.008 . 30 3 3 THR H H 8.511 0.003 . 31 3 3 THR HA H 4.284 0.003 . 32 3 3 THR HB H 4.146 0.007 . 33 3 3 THR HG2 H 1.230 0.004 . 34 3 3 THR C C 174.431 0.000 . 35 3 3 THR CA C 62.217 0.051 . 36 3 3 THR CB C 69.982 0.052 . 37 3 3 THR CG2 C 21.835 0.087 . 38 3 3 THR N N 118.365 0.031 . 39 4 4 LEU H H 8.579 0.002 . 40 4 4 LEU HA H 4.382 0.029 . 41 4 4 LEU HB2 H 1.552 0.028 . 42 4 4 LEU HB3 H 1.657 0.005 . 43 4 4 LEU HG H 1.655 0.004 . 44 4 4 LEU HD1 H 0.881 0.011 . 45 4 4 LEU HD2 H 0.893 0.019 . 46 4 4 LEU C C 177.347 0.000 . 47 4 4 LEU CA C 55.187 0.022 . 48 4 4 LEU CB C 42.219 0.004 . 49 4 4 LEU CG C 27.122 0.000 . 50 4 4 LEU CD1 C 23.441 0.000 . 51 4 4 LEU CD2 C 24.928 0.000 . 52 4 4 LEU N N 126.536 0.021 . 53 5 5 ARG H H 8.798 0.002 . 54 5 5 ARG HA H 4.358 0.007 . 55 5 5 ARG HB2 H 1.821 0.032 . 56 5 5 ARG HB3 H 1.877 0.016 . 57 5 5 ARG HG2 H 1.642 0.015 . 58 5 5 ARG HG3 H 1.657 0.006 . 59 5 5 ARG HD2 H 3.207 0.003 . 60 5 5 ARG HD3 H 3.207 0.003 . 61 5 5 ARG HE H 7.421 0.001 . 62 5 5 ARG C C 177.109 0.000 . 63 5 5 ARG CA C 56.340 0.056 . 64 5 5 ARG CB C 31.177 0.106 . 65 5 5 ARG CG C 27.075 0.005 . 66 5 5 ARG CD C 43.328 0.000 . 67 5 5 ARG CZ C 159.567 0.000 . 68 5 5 ARG N N 123.417 0.006 . 69 5 5 ARG NE N 85.159 0.013 . 70 6 6 GLY H H 8.663 0.002 . 71 6 6 GLY HA2 H 3.956 0.010 . 72 6 6 GLY HA3 H 3.958 0.008 . 73 6 6 GLY C C 174.136 0.000 . 74 6 6 GLY CA C 45.784 0.128 . 75 6 6 GLY N N 110.747 0.013 . 76 7 7 ASP H H 8.389 0.007 . 77 7 7 ASP HA H 4.591 0.006 . 78 7 7 ASP HB2 H 2.713 0.013 . 79 7 7 ASP HB3 H 2.713 0.013 . 80 7 7 ASP C C 176.939 0.000 . 81 7 7 ASP CA C 54.495 0.024 . 82 7 7 ASP CB C 41.108 0.045 . 83 7 7 ASP CG C 180.078 0.000 . 84 7 7 ASP N N 121.557 0.019 . 85 8 8 GLU H H 8.663 0.002 . 86 8 8 GLU HA H 4.162 0.022 . 87 8 8 GLU HB2 H 2.066 0.009 . 88 8 8 GLU HB3 H 2.063 0.006 . 89 8 8 GLU HG2 H 2.334 0.010 . 90 8 8 GLU HG3 H 2.335 0.009 . 91 8 8 GLU C C 177.628 0.000 . 92 8 8 GLU CA C 58.239 0.057 . 93 8 8 GLU CB C 29.805 0.000 . 94 8 8 GLU CG C 36.635 0.065 . 95 8 8 GLU CD C 183.986 0.000 . 96 8 8 GLU N N 122.974 0.050 . 97 9 9 ARG H H 8.349 0.003 . 98 9 9 ARG HA H 4.206 0.020 . 99 9 9 ARG HB2 H 1.834 0.020 . 100 9 9 ARG HB3 H 1.868 0.008 . 101 9 9 ARG HG2 H 1.601 0.012 . 102 9 9 ARG HG3 H 1.670 0.010 . 103 9 9 ARG HD2 H 3.214 0.004 . 104 9 9 ARG HD3 H 3.214 0.004 . 105 9 9 ARG HE H 7.447 0.003 . 106 9 9 ARG C C 177.456 0.000 . 107 9 9 ARG CA C 57.671 0.001 . 108 9 9 ARG CB C 30.487 0.002 . 109 9 9 ARG CG C 27.144 0.023 . 110 9 9 ARG CD C 43.328 0.000 . 111 9 9 ARG CZ C 159.558 0.000 . 112 9 9 ARG N N 121.822 0.013 . 113 9 9 ARG NE N 84.995 0.004 . 114 10 10 ILE H H 7.972 0.005 . 115 10 10 ILE HA H 4.001 0.007 . 116 10 10 ILE HB H 1.934 0.008 . 117 10 10 ILE HG12 H 1.246 0.007 . 118 10 10 ILE HG13 H 1.528 0.004 . 119 10 10 ILE HG2 H 0.903 0.012 . 120 10 10 ILE HD1 H 0.890 0.011 . 121 10 10 ILE C C 177.303 0.000 . 122 10 10 ILE CA C 62.357 0.039 . 123 10 10 ILE CB C 38.251 0.070 . 124 10 10 ILE CG1 C 27.872 0.055 . 125 10 10 ILE CG2 C 17.437 0.000 . 126 10 10 ILE CD1 C 13.316 0.000 . 127 10 10 ILE N N 121.462 0.007 . 128 11 11 LEU H H 8.281 0.002 . 129 11 11 LEU HA H 4.222 0.012 . 130 11 11 LEU HB2 H 1.550 0.007 . 131 11 11 LEU HB3 H 1.702 0.010 . 132 11 11 LEU HG H 1.700 0.010 . 133 11 11 LEU HD1 H 0.896 0.014 . 134 11 11 LEU HD2 H 0.900 0.007 . 135 11 11 LEU C C 178.519 0.000 . 136 11 11 LEU CA C 56.527 0.008 . 137 11 11 LEU CB C 42.048 0.044 . 138 11 11 LEU CG C 27.919 0.000 . 139 11 11 LEU CD1 C 23.441 0.000 . 140 11 11 LEU CD2 C 24.928 0.000 . 141 11 11 LEU N N 124.216 0.018 . 142 12 12 SER H H 8.229 0.002 . 143 12 12 SER HA H 4.302 0.018 . 144 12 12 SER HB2 H 3.937 0.010 . 145 12 12 SER HB3 H 3.939 0.012 . 146 12 12 SER C C 176.037 0.000 . 147 12 12 SER CA C 60.029 0.057 . 148 12 12 SER CB C 63.382 0.048 . 149 12 12 SER N N 116.413 0.021 . 150 13 13 ILE H H 7.998 0.009 . 151 13 13 ILE HA H 4.011 0.008 . 152 13 13 ILE HB H 1.944 0.005 . 153 13 13 ILE HG12 H 1.173 0.005 . 154 13 13 ILE HG13 H 1.597 0.010 . 155 13 13 ILE HG2 H 0.906 0.006 . 156 13 13 ILE HD1 H 0.898 0.016 . 157 13 13 ILE C C 177.541 0.000 . 158 13 13 ILE CA C 63.272 0.091 . 159 13 13 ILE CB C 38.569 0.103 . 160 13 13 ILE CG1 C 28.169 0.019 . 161 13 13 ILE CG2 C 17.427 0.000 . 162 13 13 ILE CD1 C 12.626 0.000 . 163 13 13 ILE N N 123.779 0.017 . 164 14 14 LEU H H 8.129 0.001 . 165 14 14 LEU HA H 4.224 0.005 . 166 14 14 LEU HB2 H 1.574 0.003 . 167 14 14 LEU HB3 H 1.701 0.005 . 168 14 14 LEU HG H 1.697 0.005 . 169 14 14 LEU HD1 H 0.896 0.016 . 170 14 14 LEU HD2 H 0.908 0.003 . 171 14 14 LEU C C 178.377 0.000 . 172 14 14 LEU CA C 56.497 0.000 . 173 14 14 LEU CB C 42.018 0.001 . 174 14 14 LEU CG C 27.196 0.000 . 175 14 14 LEU CD1 C 23.441 0.000 . 176 14 14 LEU CD2 C 25.059 0.000 . 177 14 14 LEU N N 123.882 0.021 . 178 15 15 ARG H H 8.268 0.004 . 179 15 15 ARG HA H 4.199 0.014 . 180 15 15 ARG HB2 H 1.833 0.012 . 181 15 15 ARG HB3 H 1.830 0.008 . 182 15 15 ARG HG2 H 1.591 0.030 . 183 15 15 ARG HG3 H 1.661 0.038 . 184 15 15 ARG HD2 H 3.195 0.010 . 185 15 15 ARG HD3 H 3.195 0.010 . 186 15 15 ARG HE H 7.308 0.003 . 187 15 15 ARG C C 177.484 0.000 . 188 15 15 ARG CA C 57.637 0.059 . 189 15 15 ARG CB C 30.467 0.000 . 190 15 15 ARG CG C 27.071 0.002 . 191 15 15 ARG CD C 43.453 0.000 . 192 15 15 ARG CZ C 159.511 0.000 . 193 15 15 ARG N N 120.847 0.023 . 194 15 15 ARG NE N 85.040 0.007 . 195 16 16 HIS H H 8.296 0.008 . 196 16 16 HIS HA H 4.548 0.024 . 197 16 16 HIS HB2 H 3.236 0.017 . 198 16 16 HIS HB3 H 3.286 0.025 . 199 16 16 HIS HD2 H 7.229 0.022 . 200 16 16 HIS HE1 H 8.437 0.010 . 201 16 16 HIS C C 175.818 0.000 . 202 16 16 HIS CA C 57.525 0.105 . 203 16 16 HIS CB C 29.511 0.103 . 204 16 16 HIS CG C 132.760 0.000 . 205 16 16 HIS CD2 C 120.093 0.000 . 206 16 16 HIS CE1 C 137.274 0.075 . 207 16 16 HIS N N 119.717 0.054 . 208 17 17 GLN H H 8.438 0.009 . 209 17 17 GLN HA H 4.180 0.009 . 210 17 17 GLN HB2 H 2.093 0.005 . 211 17 17 GLN HB3 H 2.093 0.005 . 212 17 17 GLN HG2 H 2.403 0.029 . 213 17 17 GLN HG3 H 2.452 0.005 . 214 17 17 GLN HE21 H 6.941 0.005 . 215 17 17 GLN HE22 H 7.617 0.001 . 216 17 17 GLN C C 176.763 0.000 . 217 17 17 GLN CA C 57.022 0.053 . 218 17 17 GLN CB C 29.387 0.035 . 219 17 17 GLN CG C 34.105 0.075 . 220 17 17 GLN CD C 180.214 0.008 . 221 17 17 GLN N N 120.922 0.038 . 222 17 17 GLN NE2 N 113.052 0.022 . 223 18 18 ASN H H 8.577 0.003 . 224 18 18 ASN HA H 4.636 0.007 . 225 18 18 ASN HB2 H 2.815 0.017 . 226 18 18 ASN HB3 H 2.853 0.023 . 227 18 18 ASN HD21 H 7.735 0.008 . 228 18 18 ASN HD22 H 7.015 0.001 . 229 18 18 ASN C C 175.993 0.000 . 230 18 18 ASN CA C 54.213 0.049 . 231 18 18 ASN CB C 38.549 0.028 . 232 18 18 ASN CG C 176.757 0.011 . 233 18 18 ASN N N 120.150 0.021 . 234 18 18 ASN ND2 N 113.491 0.256 . 235 19 19 LEU H H 8.201 0.004 . 236 19 19 LEU HA H 4.262 0.001 . 237 19 19 LEU HB2 H 1.637 0.012 . 238 19 19 LEU HB3 H 1.688 0.011 . 239 19 19 LEU HG H 1.684 0.013 . 240 19 19 LEU HD1 H 0.893 0.014 . 241 19 19 LEU HD2 H 0.905 0.008 . 242 19 19 LEU C C 178.068 0.000 . 243 19 19 LEU CA C 56.288 0.001 . 244 19 19 LEU CB C 42.300 0.141 . 245 19 19 LEU CG C 27.196 0.000 . 246 19 19 LEU CD1 C 23.441 0.000 . 247 19 19 LEU CD2 C 24.928 0.000 . 248 19 19 LEU N N 123.162 0.022 . 249 20 20 LEU H H 8.071 0.010 . 250 20 20 LEU HA H 4.220 0.004 . 251 20 20 LEU HB2 H 1.570 0.001 . 252 20 20 LEU HB3 H 1.697 0.001 . 253 20 20 LEU HG H 1.694 0.004 . 254 20 20 LEU HD1 H 0.909 0.005 . 255 20 20 LEU HD2 H 0.901 0.016 . 256 20 20 LEU C C 178.128 0.000 . 257 20 20 LEU CA C 56.033 0.000 . 258 20 20 LEU CB C 42.018 0.000 . 259 20 20 LEU CG C 27.196 0.000 . 260 20 20 LEU CD1 C 24.928 0.000 . 261 20 20 LEU CD2 C 23.441 0.000 . 262 20 20 LEU N N 121.699 0.057 . 263 21 21 LYS H H 8.065 0.003 . 264 21 21 LYS HA H 4.201 0.008 . 265 21 21 LYS HB2 H 1.829 0.018 . 266 21 21 LYS HB3 H 1.851 0.007 . 267 21 21 LYS HG2 H 1.437 0.010 . 268 21 21 LYS HG3 H 1.447 0.016 . 269 21 21 LYS HD2 H 1.695 0.004 . 270 21 21 LYS HD3 H 1.695 0.004 . 271 21 21 LYS HE2 H 2.998 0.001 . 272 21 21 LYS HE3 H 2.998 0.001 . 273 21 21 LYS C C 177.218 0.000 . 274 21 21 LYS CA C 57.329 0.017 . 275 21 21 LYS CB C 32.859 0.015 . 276 21 21 LYS CG C 24.813 0.000 . 277 21 21 LYS CD C 29.174 0.000 . 278 21 21 LYS CE C 42.151 0.010 . 279 21 21 LYS N N 121.911 0.010 . 280 22 22 GLU H H 8.327 0.004 . 281 22 22 GLU HA H 4.210 0.011 . 282 22 22 GLU HB2 H 2.023 0.021 . 283 22 22 GLU HB3 H 2.030 0.012 . 284 22 22 GLU HG2 H 2.254 0.005 . 285 22 22 GLU HG3 H 2.254 0.005 . 286 22 22 GLU C C 177.407 0.000 . 287 22 22 GLU CA C 57.340 0.006 . 288 22 22 GLU CB C 29.983 0.032 . 289 22 22 GLU CG C 36.239 0.000 . 290 22 22 GLU CD C 184.005 0.000 . 291 22 22 GLU N N 121.468 0.017 . 292 23 23 LEU H H 8.225 0.003 . 293 23 23 LEU HA H 4.303 0.014 . 294 23 23 LEU HB2 H 1.599 0.006 . 295 23 23 LEU HB3 H 1.695 0.005 . 296 23 23 LEU HG H 1.694 0.005 . 297 23 23 LEU HD1 H 0.891 0.010 . 298 23 23 LEU HD2 H 0.895 0.000 . 299 23 23 LEU C C 178.049 0.000 . 300 23 23 LEU CA C 55.872 0.070 . 301 23 23 LEU CB C 42.184 0.000 . 302 23 23 LEU CG C 27.196 0.000 . 303 23 23 LEU CD1 C 23.441 0.000 . 304 23 23 LEU CD2 C 24.928 0.000 . 305 23 23 LEU N N 122.618 0.043 . 306 24 24 GLN H H 8.321 0.003 . 307 24 24 GLN HA H 4.266 0.011 . 308 24 24 GLN HB2 H 2.055 0.006 . 309 24 24 GLN HB3 H 2.073 0.025 . 310 24 24 GLN HG2 H 2.382 0.005 . 311 24 24 GLN HG3 H 2.382 0.005 . 312 24 24 GLN HE21 H 7.605 0.000 . 313 24 24 GLN HE22 H 6.940 0.007 . 314 24 24 GLN C C 176.028 0.000 . 315 24 24 GLN CA C 56.304 0.028 . 316 24 24 GLN CB C 29.470 0.000 . 317 24 24 GLN CG C 33.854 0.000 . 318 24 24 GLN CD C 180.612 0.024 . 319 24 24 GLN N N 121.334 0.004 . 320 24 24 GLN NE2 N 113.522 0.001 . 321 25 25 ASP H H 8.442 0.003 . 322 25 25 ASP HA H 4.600 0.001 . 323 25 25 ASP HB2 H 2.717 0.006 . 324 25 25 ASP HB3 H 2.641 0.007 . 325 25 25 ASP C C 176.073 0.000 . 326 25 25 ASP CA C 54.515 0.030 . 327 25 25 ASP CB C 41.047 0.001 . 328 25 25 ASP CG C 180.080 0.000 . 329 25 25 ASP N N 121.418 0.084 . stop_ save_