data_30305 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of C2 domain from protein kinase C alpha in ternary complex with calcium and V5-pHM peptide ; _BMRB_accession_number 30305 _BMRB_flat_file_name bmr30305.str _Entry_type original _Submission_date 2017-06-12 _Accession_date 2017-06-12 _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 Yang Y. . . 2 Igumenova T. I. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-09-28 update BMRB 'update entry citation' 2018-04-20 original author 'original release' stop_ _Original_release_date 2017-06-28 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis of protein kinase C alpha regulation by the C-terminal tail ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29642029 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang Yuan . . 2 Shu Chang . . 3 Li Pingwei . . 4 Igumenova Tatyana I. . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_name_full 'Biophysical journal' _Journal_volume 114 _Journal_issue 7 _Journal_ISSN 1542-0086 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1590 _Page_last 1603 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Protein kinase C alpha type (E.C.2.7.11.13), V5-pHM peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 'entity_3, 1' $entity_CA 'entity_3, 2' $entity_CA stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Protein kinase C alpha type' _Molecular_mass 16240.451 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 139 _Mol_residue_sequence ; HTEKRGRIYLKAEVTDEKLH VTVRDAKNLIPMDPNGLSDP YVKLKLIPDPKNESKQKTKT IRSTLNPQWNESFTFKLKPS DKDRRLSVEIWDWDRTTRND FMGSLSFGVSELMKMPASGW YKLLNQEEGEYYNVPIPEG ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 THR 3 GLU 4 LYS 5 ARG 6 GLY 7 ARG 8 ILE 9 TYR 10 LEU 11 LYS 12 ALA 13 GLU 14 VAL 15 THR 16 ASP 17 GLU 18 LYS 19 LEU 20 HIS 21 VAL 22 THR 23 VAL 24 ARG 25 ASP 26 ALA 27 LYS 28 ASN 29 LEU 30 ILE 31 PRO 32 MET 33 ASP 34 PRO 35 ASN 36 GLY 37 LEU 38 SER 39 ASP 40 PRO 41 TYR 42 VAL 43 LYS 44 LEU 45 LYS 46 LEU 47 ILE 48 PRO 49 ASP 50 PRO 51 LYS 52 ASN 53 GLU 54 SER 55 LYS 56 GLN 57 LYS 58 THR 59 LYS 60 THR 61 ILE 62 ARG 63 SER 64 THR 65 LEU 66 ASN 67 PRO 68 GLN 69 TRP 70 ASN 71 GLU 72 SER 73 PHE 74 THR 75 PHE 76 LYS 77 LEU 78 LYS 79 PRO 80 SER 81 ASP 82 LYS 83 ASP 84 ARG 85 ARG 86 LEU 87 SER 88 VAL 89 GLU 90 ILE 91 TRP 92 ASP 93 TRP 94 ASP 95 ARG 96 THR 97 THR 98 ARG 99 ASN 100 ASP 101 PHE 102 MET 103 GLY 104 SER 105 LEU 106 SER 107 PHE 108 GLY 109 VAL 110 SER 111 GLU 112 LEU 113 MET 114 LYS 115 MET 116 PRO 117 ALA 118 SER 119 GLY 120 TRP 121 TYR 122 LYS 123 LEU 124 LEU 125 ASN 126 GLN 127 GLU 128 GLU 129 GLY 130 GLU 131 TYR 132 TYR 133 ASN 134 VAL 135 PRO 136 ILE 137 PRO 138 GLU 139 GLY 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 'V5-pHM peptide' _Molecular_mass 1298.187 _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence ; XDQSDFEGFXYX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 648 ACE 2 649 ASP 3 650 GLN 4 651 SER 5 652 ASP 6 653 PHE 7 654 GLU 8 655 GLY 9 656 PHE 10 657 SEP 11 658 TYR 12 659 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 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 C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 SING N HN1 ? ? SING N HN2 ? ? stop_ save_ save_chem_comp_SEP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOSERINE _BMRB_code SEP _PDB_code SEP _Standard_residue_derivative . _Molecular_mass 185.072 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 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 SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG P ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _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 CA CA CA . 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 Rat 10116 Eukaryota Metazoa Rattus norvegicus 'Prkca, Pkca' $entity_2 Rat 10116 Eukaryota Metazoa Rattus norvegicus . 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' . . . . . $entity_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 2.225 mM CALCIUM ION, 0.89 mM [U-13C; U-15N] C2 domain of protein kinase C alpha, 6.7 mM MES, 67 mM potassium chloride, 0.2 mg/mL sodium azide, 2 mM V5-pHM peptide, 92% H2O/8% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.89 mM '[U-13C; U-15N]' $entity_CA 2.225 mM 'natural abundance' MES 6.7 mM 'natural abundance' $entity_2 2 mM 'natural abundance' 'potassium chloride' 67 mM 'natural abundance' 'sodium azide' 0.2 mg/mL 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 3.75 mM CALCIUM ION, 1.47 mM [U-13C; U-15N] C2 domain of protein kinase C alpha, 6.7 mM MES, 67 mM potassium chloride, 0.2 mg/mL sodium azide, 0.6 mM V5-pHM peptide, 92% H2O/8% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.47 mM '[U-13C; U-15N]' $entity_CA 3.75 mM 'natural abundance' MES 6.7 mM 'natural abundance' $entity_2 0.6 mM 'natural abundance' 'potassium chloride' 67 mM 'natural abundance' 'sodium azide' 0.2 mg/mL 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; 2.225 mM CALCIUM ION, 0.89 mM [U-13C; U-15N] C2 domain of protein kinase C alpha, 6.7 mM MES, 67 mM potassium chloride, 0.2 mg/mL sodium azide, 2 mM V5-pHM peptide, 100% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.89 mM '[U-13C; U-15N]' $entity_CA 2.225 mM 'natural abundance' MES 6.7 mM 'natural abundance' $entity_2 2 mM 'natural abundance' 'potassium chloride' 67 mM 'natural abundance' 'sodium azide' 0.2 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version . 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 . 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 HADDOCK _Version . loop_ _Vendor _Address _Electronic_address Bonvin . . stop_ loop_ _Task 'structure calculation' 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_ save_software_5 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details Cryoprobe save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details Cryoprobe save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 500 _Details 'RT probe' 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_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_3 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_aromatic_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D aromatic HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_[F2-15N,13C_filtered]_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [F2-15N,13C filtered] NOESY' _Sample_label $sample_1 save_ save_2D_[F2-15N,13C_filtered]_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [F2-15N,13C filtered] NOESY' _Sample_label $sample_3 save_ save_2D_[F1,F2-15N,13C_filtered]_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [F1,F2-15N,13C filtered] NOESY' _Sample_label $sample_1 save_ save_2D_[F1,F2-15N,13C_filtered]_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [F1,F2-15N,13C filtered] NOESY' _Sample_label $sample_2 save_ save_2D_[F1,F2-15N,13C_filtered]_TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [F1,F2-15N,13C filtered] TOCSY' _Sample_label $sample_1 save_ save_2D_[F1,F2-15N,13C_filtered]_TOCSY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [F1,F2-15N,13C filtered] TOCSY' _Sample_label $sample_2 save_ save_3D_[F1-15N,13C_filtered]_1H-15N_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D [F1-15N,13C filtered] 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_[F1-15N,13C_filtered]_1H-13C_NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D [F1-15N,13C filtered] 1H-13C NOESY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.076 . M pH 6.0 . pH pressure 1 . atm temperature 296.15 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.077 . M pH 6.0 . pH pressure 1 . atm temperature 296.15 . 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 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.25144953 DSS H 1 'methyl protons' ppm 0.000 external direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.0 DSS N 15 'methyl protons' ppm 0.000 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 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-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HCCH-COSY' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D C(CO)NH' '3D aromatic HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' '2D [F2-15N,13C filtered] NOESY' '2D [F1,F2-15N,13C filtered] NOESY' '2D [F1,F2-15N,13C filtered] TOCSY' '3D [F1-15N,13C filtered] 1H-15N NOESY' '3D [F1-15N,13C filtered] 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_2 _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 1 648 1 ACE H1 H 2.011 0.000 . 2 649 2 ASP H H 8.263 0.003 . 3 649 2 ASP HA H 4.548 0.006 . 4 649 2 ASP HB2 H 2.652 0.004 . 5 649 2 ASP HB3 H 2.582 0.008 . 6 650 3 GLN H H 8.471 0.001 . 7 650 3 GLN HA H 4.333 0.003 . 8 650 3 GLN HB2 H 2.13 0.001 . 9 650 3 GLN HB3 H 1.967 0.004 . 10 650 3 GLN HG2 H 2.331 0.003 . 11 650 3 GLN HG3 H 2.331 0.003 . 12 650 3 GLN HE21 H 7.518 0.002 . 13 650 3 GLN HE22 H 6.789 0.001 . 14 651 4 SER H H 8.395 0.001 . 15 651 4 SER HA H 4.35 0.003 . 16 651 4 SER HB2 H 3.806 0.005 . 17 651 4 SER HB3 H 3.772 0.002 . 18 652 5 ASP H H 8.276 0.003 . 19 652 5 ASP HA H 4.552 0.003 . 20 652 5 ASP HB2 H 2.557 0.011 . 21 652 5 ASP HB3 H 2.501 0.004 . 22 653 6 PHE H H 8.063 0.003 . 23 653 6 PHE HA H 4.553 0.006 . 24 653 6 PHE HB2 H 3.093 0.005 . 25 653 6 PHE HB3 H 2.997 0.009 . 26 653 6 PHE HD1 H 7.16 0.011 . 27 653 6 PHE HD2 H 7.16 0.011 . 28 653 6 PHE HE1 H 7.252 0.013 . 29 653 6 PHE HE2 H 6.779 0.001 . 30 654 7 GLU H H 8.232 0.002 . 31 654 7 GLU HA H 4.178 0.002 . 32 654 7 GLU HB2 H 1.939 0.004 . 33 654 7 GLU HB3 H 1.842 0.004 . 34 654 7 GLU HG2 H 2.131 0.002 . 35 654 7 GLU HG3 H 2.131 0.002 . 36 655 8 GLY H H 7.882 0.008 . 37 655 8 GLY HA2 H 3.83 0.001 . 38 655 8 GLY HA3 H 3.732 0.002 . 39 656 9 PHE H H 7.974 0.004 . 40 656 9 PHE HA H 4.561 0.006 . 41 656 9 PHE HB2 H 2.982 0.003 . 42 656 9 PHE HB3 H 2.871 0.004 . 43 656 9 PHE HD1 H 7.137 0.003 . 44 656 9 PHE HD2 H 7.137 0.003 . 45 656 9 PHE HE1 H 7.229 0.004 . 46 656 9 PHE HE2 H 6.82 0.006 . 47 657 10 SEP H H 8.574 0.005 . 48 657 10 SEP HA H 4.492 0.002 . 49 657 10 SEP HB3 H 3.919 0.002 . 50 658 11 TYR H H 8.24 0.003 . 51 658 11 TYR HA H 4.426 0.002 . 52 658 11 TYR HB2 H 2.985 0.002 . 53 658 11 TYR HB3 H 2.878 0.005 . 54 658 11 TYR HD1 H 7.09 0.003 . 55 658 11 TYR HD2 H 7.09 0.003 . 56 658 11 TYR HE1 H 7.237 0.002 . 57 658 11 TYR HE2 H 6.777 0.006 . 58 659 12 NH2 HN1 H 7.383 0.003 . 59 659 12 NH2 HN2 H 6.921 0.003 . stop_ save_