data_19050 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the C-domain of Calcium-saturated Calmodulin bound to the IQ motif of NaV1.2 ; _BMRB_accession_number 19050 _BMRB_flat_file_name bmr19050.str _Entry_type original _Submission_date 2013-02-21 _Accession_date 2013-02-21 _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 Fowler C. Andrew . 2 Feldkamp Michael D. . 3 Yu Liping . . 4 Shea Madeline A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 502 "13C chemical shifts" 314 "15N chemical shifts" 78 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-04-07 update BMRB 'update entry citation' 2014-07-21 original author 'original release' stop_ _Original_release_date 2013-02-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Calcium triggers reversal of calmodulin on nested anti-parallel sites in the IQ motif of the neuronal voltage-dependent sodium channel NaV1.2. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28343066 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hovey Liam . . 2 Fowler C Andrew . 3 Mahling Ryan . . 4 Lin Zesen . . 5 Miller Mark S. . 6 Marx Dagan C. . 7 Yoder Jesse B. . 8 Kim Elaine H. . 9 Tefft Kristin M. . 10 Waite Brett C. . 11 Feldkamp Michael D. . 12 Yu Liping . . 13 Shea Madeline A. . stop_ _Journal_abbreviation 'Biophys. Chem.' _Journal_volume 224 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1 _Page_last 19 _Year 2017 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_entry_citations _Saveframe_category citation _Citation_full . _Citation_title ; Structural and Energetic Determinants of Apo Calmodulin Binding to the IQ Motif of the NaV1.2 Voltage-Dependent Sodium Channel ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21439835 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Feldkamp Michael D. . 2 Yu Liping . . 3 Shea Madeline A. . stop_ _Journal_abbreviation Structure _Journal_name_full . _Journal_volume 19 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 733 _Page_last 747 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Calmodulin IQ motif complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'C-domain of Calmodulin' $C-domain_of_Calmodulin_(residues_76-148) 'IQ motif peptide of NaV1.2' $IQ_motif_peptide_of_NaV1-2_(residues_1901-1927) 'CALCIUM ION_1' $entity_CA 'CALCIUM ION_2' $entity_CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Ion channel regulation' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_C-domain_of_Calmodulin_(residues_76-148) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common C-domain_of_Calmodulin_(residues_76-148) _Molecular_mass 8416.369 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 73 _Mol_residue_sequence ; MKEQDSEEELIEAFKVFDRD GNGLISAAELRHVMTNLGEK LTDDEVDEMIREADIDGDGH INYEEFVRMMVSK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 76 MET 2 77 LYS 3 78 GLU 4 79 GLN 5 80 ASP 6 81 SER 7 82 GLU 8 83 GLU 9 84 GLU 10 85 LEU 11 86 ILE 12 87 GLU 13 88 ALA 14 89 PHE 15 90 LYS 16 91 VAL 17 92 PHE 18 93 ASP 19 94 ARG 20 95 ASP 21 96 GLY 22 97 ASN 23 98 GLY 24 99 LEU 25 100 ILE 26 101 SER 27 102 ALA 28 103 ALA 29 104 GLU 30 105 LEU 31 106 ARG 32 107 HIS 33 108 VAL 34 109 MET 35 110 THR 36 111 ASN 37 112 LEU 38 113 GLY 39 114 GLU 40 115 LYS 41 116 LEU 42 117 THR 43 118 ASP 44 119 ASP 45 120 GLU 46 121 VAL 47 122 ASP 48 123 GLU 49 124 MET 50 125 ILE 51 126 ARG 52 127 GLU 53 128 ALA 54 129 ASP 55 130 ILE 56 131 ASP 57 132 GLY 58 133 ASP 59 134 GLY 60 135 HIS 61 136 ILE 62 137 ASN 63 138 TYR 64 139 GLU 65 140 GLU 66 141 PHE 67 142 VAL 68 143 ARG 69 144 MET 70 145 MET 71 146 VAL 72 147 SER 73 148 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value NCBI XP_001448363.1 . . . . . . stop_ save_ save_IQ_motif_peptide_of_NaV1-2_(residues_1901-1927) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common IQ_motif_peptide_of_NaV1-2_(residues_1901-1927) _Molecular_mass 3370.125 _Mol_thiol_state 'not present' _Details . _Residue_count 27 _Mol_residue_sequence ; KRKQEEVSAIVIQRAYRRYL LKQKVKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1901 LYS 2 1902 ARG 3 1903 LYS 4 1904 GLN 5 1905 GLU 6 1906 GLU 7 1907 VAL 8 1908 SER 9 1909 ALA 10 1910 ILE 11 1911 VAL 12 1912 ILE 13 1913 GLN 14 1914 ARG 15 1915 ALA 16 1916 TYR 17 1917 ARG 18 1918 ARG 19 1919 TYR 20 1920 LEU 21 1921 LEU 22 1922 LYS 23 1923 GLN 24 1924 LYS 25 1925 VAL 26 1926 LYS 27 1927 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value NCBI NP_036779.1 . . . . . . UniProt P04775.1 . . . . . . 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 no _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 'not present' _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 _Strain _Gene_mnemonic _Details $C-domain_of_Calmodulin_(residues_76-148) Ciliates 5888 Eukaryota . Paramecium tetraurelia d4-2 'CAM, GSPATT00015825001' 'NCBI Reference Sequence: XP_001448363.1' $IQ_motif_peptide_of_NaV1-2_(residues_1901-1927) 'Norway rat' 10116 Eukaryota Metazoa Rattus norvegicus . SCN2A . 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 $C-domain_of_Calmodulin_(residues_76-148) 'recombinant technology' . . . 'BL-21 DE3' PT7-7 $IQ_motif_peptide_of_NaV1-2_(residues_1901-1927) 'chemical synthesis' . . . . . $entity_CA 'obtained from a vendor' . . . . . 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 $C-domain_of_Calmodulin_(residues_76-148) 1.5 mM '[U-100% 13C; U-100% 15N]' $IQ_motif_peptide_of_NaV1-2_(residues_1901-1927) 1.5 mM 'natural abundance' 'CALCIUM ION' 3.3 mM 'natural abundance' imidazole 10 mM [U-2H] 'potassium chloride' 100 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' EDTA 50 uM [U-2H] H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C-domain_of_Calmodulin_(residues_76-148) 1.5 mM '[U-100% 13C; U-100% 15N]' $IQ_motif_peptide_of_NaV1-2_(residues_1901-1927) 1.5 mM 'natural abundance' 'CALCIUM ION' 3.3 mM 'natural abundance' imidazole 10 mM [U-2H] 'potassium chloride' 100 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' EDTA 50 uM [U-2H] D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version 2.1.5 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'data analysis' 'structure solution' stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version 1.21 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'data analysis' refinement 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.23 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'data analysis' refinement 'structure solution' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version 3.5.4 loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II' _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II' _Field_strength 800 _Details 'equipped with TCI cryoprobe' 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-13C_HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_2 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _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_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_H(C)CH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)CH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HMQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_2 save_ save_3D_1H-13C_edited,_12C_filtered_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C edited, 12C filtered NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_doubly_12C,14N_filtered_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H doubly 12C,14N filtered NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_12C,14N_filtered_TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 12C,14N filtered TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_12C_filtered_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 12C filtered NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_12C,14N_filtered_TOCSY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 12C,14N filtered TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details '1H referenced to H2O shift; 13C and 15N referenced indirectly to 1H' 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 water C 13 protons ppm 4.76 na indirect . . . 0.25144953 water H 1 protons ppm 4.76 internal direct . . . 1.0 water N 15 protons ppm 4.76 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HMQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D HN(CO)CACB' '3D HNCO' '3D HN(CA)CO' '3D C(CO)NH' '3D H(CCO)NH' '3D 1H-13C NOESY' '3D H(C)CH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'C-domain of Calmodulin' _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 76 1 MET HE H 2.103 0.015 1 2 76 1 MET CE C 16.856 0.051 1 3 77 2 LYS HA H 4.355 0.012 1 4 77 2 LYS HB2 H 1.824 0.015 1 5 77 2 LYS HG3 H 1.444 0.013 1 6 77 2 LYS HD3 H 1.706 0.013 1 7 77 2 LYS HE3 H 3.001 0.009 1 8 77 2 LYS C C 176.202 0.011 1 9 77 2 LYS CA C 56.379 0.155 1 10 77 2 LYS CB C 32.944 0.126 1 11 77 2 LYS CG C 24.490 0.141 1 12 77 2 LYS CD C 28.942 0.081 1 13 77 2 LYS CE C 41.874 0.093 1 14 78 3 GLU H H 8.747 0.004 1 15 78 3 GLU HA H 4.234 0.011 1 16 78 3 GLU HB2 H 1.964 0.015 1 17 78 3 GLU HG3 H 2.294 0.015 1 18 78 3 GLU C C 176.521 0.004 1 19 78 3 GLU CA C 57.084 0.134 1 20 78 3 GLU CB C 29.974 0.101 1 21 78 3 GLU CG C 36.341 0.065 1 22 78 3 GLU N N 123.146 0.012 1 23 79 4 GLN H H 8.432 0.005 1 24 79 4 GLN HA H 4.336 0.010 1 25 79 4 GLN HB2 H 2.110 0.014 2 26 79 4 GLN HB3 H 2.034 0.019 2 27 79 4 GLN HG3 H 2.368 0.012 1 28 79 4 GLN HE21 H 6.833 0.007 1 29 79 4 GLN HE22 H 7.610 0.004 1 30 79 4 GLN C C 175.676 0.014 1 31 79 4 GLN CA C 56.033 0.145 1 32 79 4 GLN CB C 29.556 0.097 1 33 79 4 GLN CG C 33.759 0.062 1 34 79 4 GLN N N 120.488 0.021 1 35 79 4 GLN NE2 N 112.232 0.231 1 36 80 5 ASP H H 8.406 0.004 1 37 80 5 ASP HA H 4.654 0.009 1 38 80 5 ASP HB2 H 2.662 0.013 2 39 80 5 ASP HB3 H 2.713 0.017 2 40 80 5 ASP C C 176.282 0.001 1 41 80 5 ASP CA C 54.536 0.128 1 42 80 5 ASP CB C 41.280 0.086 1 43 80 5 ASP N N 121.743 0.023 1 44 81 6 SER H H 8.381 0.007 1 45 81 6 SER HA H 4.501 0.012 1 46 81 6 SER HB2 H 3.963 0.013 2 47 81 6 SER HB3 H 4.070 0.010 2 48 81 6 SER C C 175.181 0.030 1 49 81 6 SER CA C 58.553 0.140 1 50 81 6 SER CB C 64.017 0.104 1 51 81 6 SER N N 116.240 0.035 1 52 82 7 GLU H H 8.635 0.005 1 53 82 7 GLU HA H 4.224 0.015 1 54 82 7 GLU HB2 H 2.084 0.017 1 55 82 7 GLU HG3 H 2.346 0.018 1 56 82 7 GLU C C 177.429 0.021 1 57 82 7 GLU CA C 58.624 0.066 1 58 82 7 GLU CB C 29.652 0.084 1 59 82 7 GLU CG C 36.444 0.067 1 60 82 7 GLU N N 123.005 0.019 1 61 83 8 GLU H H 8.436 0.004 1 62 83 8 GLU HA H 4.065 0.011 1 63 83 8 GLU HB2 H 2.097 0.020 1 64 83 8 GLU HG3 H 2.361 0.014 1 65 83 8 GLU C C 178.511 0.020 1 66 83 8 GLU CA C 59.436 0.111 1 67 83 8 GLU CB C 29.487 0.065 1 68 83 8 GLU CG C 36.496 0.086 1 69 83 8 GLU N N 118.813 0.052 1 70 84 9 GLU H H 8.132 0.004 1 71 84 9 GLU HA H 4.228 0.008 1 72 84 9 GLU HB2 H 2.207 0.019 2 73 84 9 GLU HB3 H 2.327 0.027 2 74 84 9 GLU HG2 H 2.433 0.015 2 75 84 9 GLU HG3 H 2.324 0.029 2 76 84 9 GLU C C 178.869 0.019 1 77 84 9 GLU CA C 59.003 0.164 1 78 84 9 GLU CB C 29.997 0.170 1 79 84 9 GLU CG C 36.846 0.075 1 80 84 9 GLU N N 118.916 0.036 1 81 85 10 LEU H H 8.027 0.007 1 82 85 10 LEU HA H 4.325 0.025 1 83 85 10 LEU HB2 H 1.661 0.027 2 84 85 10 LEU HB3 H 2.335 0.017 2 85 85 10 LEU HG H 1.829 0.023 1 86 85 10 LEU HD1 H 0.888 0.010 2 87 85 10 LEU HD2 H 0.816 0.021 2 88 85 10 LEU C C 178.906 0.031 1 89 85 10 LEU CA C 57.921 0.113 1 90 85 10 LEU CB C 41.983 0.094 1 91 85 10 LEU CG C 27.254 0.110 1 92 85 10 LEU CD1 C 26.303 0.146 2 93 85 10 LEU CD2 C 23.394 0.087 2 94 85 10 LEU N N 121.056 0.128 1 95 86 11 ILE H H 8.230 0.006 1 96 86 11 ILE HA H 3.825 0.009 1 97 86 11 ILE HB H 1.882 0.016 1 98 86 11 ILE HG12 H 0.859 0.018 2 99 86 11 ILE HG13 H 1.814 0.015 2 100 86 11 ILE HG2 H 0.879 0.012 1 101 86 11 ILE HD1 H 0.642 0.019 1 102 86 11 ILE C C 178.159 0.007 1 103 86 11 ILE CA C 64.848 0.099 1 104 86 11 ILE CB C 38.148 0.104 1 105 86 11 ILE CG1 C 28.936 0.099 1 106 86 11 ILE CG2 C 17.297 0.119 1 107 86 11 ILE CD1 C 13.343 0.065 1 108 86 11 ILE N N 121.050 0.049 1 109 87 12 GLU H H 7.718 0.006 1 110 87 12 GLU HA H 4.012 0.013 1 111 87 12 GLU HB2 H 2.157 0.017 1 112 87 12 GLU HG3 H 2.368 0.014 1 113 87 12 GLU C C 179.183 0.005 1 114 87 12 GLU CA C 59.078 0.088 1 115 87 12 GLU CB C 29.369 0.160 1 116 87 12 GLU CG C 36.483 0.064 1 117 87 12 GLU N N 118.341 0.018 1 118 88 13 ALA H H 8.038 0.003 1 119 88 13 ALA HA H 3.880 0.013 1 120 88 13 ALA HB H 1.133 0.014 1 121 88 13 ALA C C 178.594 0.003 1 122 88 13 ALA CA C 55.200 0.086 1 123 88 13 ALA CB C 17.291 0.108 1 124 88 13 ALA N N 121.292 0.065 1 125 89 14 PHE H H 8.442 0.007 1 126 89 14 PHE HA H 2.974 0.012 1 127 89 14 PHE HB2 H 2.945 0.022 2 128 89 14 PHE HB3 H 3.180 0.021 2 129 89 14 PHE HD1 H 6.634 0.011 3 130 89 14 PHE HD2 H 6.634 0.011 3 131 89 14 PHE HE1 H 7.045 0.016 3 132 89 14 PHE HE2 H 7.045 0.016 3 133 89 14 PHE HZ H 6.918 0.004 1 134 89 14 PHE C C 176.920 0.037 1 135 89 14 PHE CA C 62.274 0.085 1 136 89 14 PHE CB C 39.238 0.089 1 137 89 14 PHE CD1 C 131.656 0.066 3 138 89 14 PHE CD2 C 131.656 0.066 3 139 89 14 PHE CE1 C 131.267 0.100 3 140 89 14 PHE CE2 C 131.267 0.100 3 141 89 14 PHE CZ C 131.764 0.050 1 142 89 14 PHE N N 118.869 0.058 1 143 90 15 LYS H H 7.651 0.006 1 144 90 15 LYS HA H 3.826 0.008 1 145 90 15 LYS HB2 H 1.876 0.016 1 146 90 15 LYS HG2 H 1.882 0.013 2 147 90 15 LYS HG3 H 1.568 0.014 2 148 90 15 LYS HD3 H 1.690 0.009 1 149 90 15 LYS HE3 H 2.908 0.009 1 150 90 15 LYS C C 178.143 0.023 1 151 90 15 LYS CA C 58.993 0.129 1 152 90 15 LYS CB C 32.835 0.131 1 153 90 15 LYS CG C 25.877 0.093 1 154 90 15 LYS CD C 29.715 0.110 1 155 90 15 LYS CE C 41.817 0.064 1 156 90 15 LYS N N 114.673 0.063 1 157 91 16 VAL H H 7.289 0.008 1 158 91 16 VAL HA H 3.289 0.009 1 159 91 16 VAL HB H 2.030 0.010 1 160 91 16 VAL HG1 H 0.782 0.017 2 161 91 16 VAL HG2 H 0.114 0.007 2 162 91 16 VAL C C 176.506 0.005 1 163 91 16 VAL CA C 65.581 0.083 1 164 91 16 VAL CB C 30.954 0.108 1 165 91 16 VAL CG1 C 23.072 0.109 2 166 91 16 VAL CG2 C 20.205 0.070 2 167 91 16 VAL N N 118.655 0.068 1 168 92 17 PHE H H 6.788 0.013 1 169 92 17 PHE HA H 4.131 0.012 1 170 92 17 PHE HB2 H 2.428 0.014 2 171 92 17 PHE HB3 H 2.647 0.012 2 172 92 17 PHE HD1 H 7.251 0.014 3 173 92 17 PHE HD2 H 7.251 0.014 3 174 92 17 PHE HE1 H 7.088 0.029 3 175 92 17 PHE HE2 H 7.088 0.029 3 176 92 17 PHE HZ H 7.217 0.023 1 177 92 17 PHE C C 175.735 0.014 1 178 92 17 PHE CA C 60.560 0.130 1 179 92 17 PHE CB C 40.660 0.066 1 180 92 17 PHE CD1 C 131.834 0.032 3 181 92 17 PHE CD2 C 131.834 0.032 3 182 92 17 PHE CE1 C 130.489 0.093 3 183 92 17 PHE CE2 C 130.489 0.093 3 184 92 17 PHE CZ C 129.212 0.049 1 185 92 17 PHE N N 115.100 0.049 1 186 93 18 ASP H H 7.720 0.008 1 187 93 18 ASP HA H 4.508 0.015 1 188 93 18 ASP HB2 H 1.343 0.013 2 189 93 18 ASP HB3 H 2.219 0.019 2 190 93 18 ASP C C 177.583 0.011 1 191 93 18 ASP CA C 51.872 0.129 1 192 93 18 ASP CB C 38.448 0.106 1 193 93 18 ASP N N 115.789 0.052 1 194 94 19 ARG H H 7.511 0.010 1 195 94 19 ARG HA H 3.817 0.016 1 196 94 19 ARG HB2 H 1.738 0.018 2 197 94 19 ARG HB3 H 1.901 0.011 2 198 94 19 ARG HG2 H 1.735 0.013 2 199 94 19 ARG HG3 H 1.586 0.018 2 200 94 19 ARG HD2 H 3.085 0.014 1 201 94 19 ARG C C 178.022 0.025 1 202 94 19 ARG CA C 59.454 0.122 1 203 94 19 ARG CB C 30.867 0.110 1 204 94 19 ARG CG C 26.954 0.191 1 205 94 19 ARG CD C 43.146 0.146 1 206 94 19 ARG N N 124.129 0.041 1 207 95 20 ASP H H 8.278 0.008 1 208 95 20 ASP HA H 4.531 0.012 1 209 95 20 ASP HB2 H 2.626 0.012 2 210 95 20 ASP HB3 H 3.066 0.012 2 211 95 20 ASP C C 177.952 0.009 1 212 95 20 ASP CA C 53.019 0.103 1 213 95 20 ASP CB C 39.675 0.156 1 214 95 20 ASP N N 113.762 0.031 1 215 96 21 GLY H H 7.745 0.004 1 216 96 21 GLY HA2 H 3.857 0.023 1 217 96 21 GLY HA3 H 3.856 0.018 1 218 96 21 GLY C C 175.040 0.005 1 219 96 21 GLY CA C 47.097 0.087 1 220 96 21 GLY N N 108.646 0.026 1 221 97 22 ASN H H 8.202 0.006 1 222 97 22 ASN HA H 4.611 0.014 1 223 97 22 ASN HB2 H 2.598 0.018 2 224 97 22 ASN HB3 H 3.269 0.011 2 225 97 22 ASN HD21 H 6.825 0.030 1 226 97 22 ASN HD22 H 7.959 0.006 1 227 97 22 ASN C C 176.101 0.010 1 228 97 22 ASN CA C 52.563 0.096 1 229 97 22 ASN CB C 37.775 0.104 1 230 97 22 ASN N N 119.389 0.026 1 231 97 22 ASN ND2 N 115.323 0.184 1 232 98 23 GLY H H 10.849 0.003 1 233 98 23 GLY HA2 H 4.272 0.008 2 234 98 23 GLY HA3 H 3.641 0.011 2 235 98 23 GLY C C 172.995 0.010 1 236 98 23 GLY CA C 45.281 0.069 1 237 98 23 GLY N N 113.536 0.058 1 238 99 24 LEU H H 7.491 0.011 1 239 99 24 LEU HA H 4.885 0.009 1 240 99 24 LEU HB2 H 0.960 0.014 2 241 99 24 LEU HB3 H 1.567 0.009 2 242 99 24 LEU HG H 1.333 0.017 1 243 99 24 LEU HD1 H 0.882 0.009 2 244 99 24 LEU HD2 H 0.438 0.011 2 245 99 24 LEU C C 175.779 0.032 1 246 99 24 LEU CA C 52.679 0.094 1 247 99 24 LEU CB C 46.301 0.073 1 248 99 24 LEU CG C 25.799 0.097 1 249 99 24 LEU CD1 C 23.517 0.110 2 250 99 24 LEU CD2 C 25.160 0.103 2 251 99 24 LEU N N 119.091 0.033 1 252 100 25 ILE H H 9.961 0.006 1 253 100 25 ILE HA H 4.708 0.018 1 254 100 25 ILE HB H 1.961 0.012 1 255 100 25 ILE HG12 H 0.118 0.012 2 256 100 25 ILE HG13 H 1.344 0.013 2 257 100 25 ILE HG2 H 0.954 0.013 1 258 100 25 ILE HD1 H 0.403 0.010 1 259 100 25 ILE C C 175.828 0.011 1 260 100 25 ILE CA C 61.451 0.099 1 261 100 25 ILE CB C 38.773 0.071 1 262 100 25 ILE CG1 C 26.768 0.071 1 263 100 25 ILE CG2 C 17.724 0.066 1 264 100 25 ILE CD1 C 15.651 0.063 1 265 100 25 ILE N N 128.255 0.021 1 266 101 26 SER H H 9.270 0.006 1 267 101 26 SER HA H 4.783 0.016 1 268 101 26 SER HB2 H 3.996 0.010 2 269 101 26 SER HB3 H 4.377 0.010 2 270 101 26 SER C C 174.834 0.050 1 271 101 26 SER CA C 55.506 0.086 1 272 101 26 SER CB C 67.093 0.160 1 273 101 26 SER N N 124.506 0.052 1 274 102 27 ALA H H 9.219 0.007 1 275 102 27 ALA HA H 3.872 0.013 1 276 102 27 ALA HB H 1.417 0.011 1 277 102 27 ALA C C 179.294 0.003 1 278 102 27 ALA CA C 55.722 0.121 1 279 102 27 ALA CB C 17.942 0.089 1 280 102 27 ALA N N 123.242 0.031 1 281 103 28 ALA H H 8.206 0.004 1 282 103 28 ALA HA H 4.065 0.010 1 283 103 28 ALA HB H 1.429 0.013 1 284 103 28 ALA C C 181.791 0.016 1 285 103 28 ALA CA C 55.100 0.081 1 286 103 28 ALA CB C 18.303 0.102 1 287 103 28 ALA N N 118.440 0.039 1 288 104 29 GLU H H 7.905 0.006 1 289 104 29 GLU HA H 4.022 0.018 1 290 104 29 GLU HB2 H 2.589 0.017 2 291 104 29 GLU HB3 H 2.794 0.017 2 292 104 29 GLU HG2 H 2.206 0.020 2 293 104 29 GLU HG3 H 2.609 0.018 2 294 104 29 GLU C C 178.034 0.004 1 295 104 29 GLU CA C 59.680 0.100 1 296 104 29 GLU CB C 28.956 0.096 1 297 104 29 GLU CG C 38.055 0.050 1 298 104 29 GLU N N 120.314 0.021 1 299 105 30 LEU H H 8.586 0.012 1 300 105 30 LEU HA H 4.109 0.010 1 301 105 30 LEU HB2 H 1.869 0.013 2 302 105 30 LEU HB3 H 1.573 0.016 2 303 105 30 LEU HG H 1.574 0.015 1 304 105 30 LEU HD1 H 0.857 0.015 2 305 105 30 LEU HD2 H 0.843 0.022 2 306 105 30 LEU C C 178.607 0.009 1 307 105 30 LEU CA C 58.633 0.103 1 308 105 30 LEU CB C 42.242 0.091 1 309 105 30 LEU CG C 27.029 0.076 1 310 105 30 LEU CD1 C 24.374 0.150 2 311 105 30 LEU CD2 C 25.868 0.084 2 312 105 30 LEU N N 119.500 0.024 1 313 106 31 ARG H H 8.690 0.006 1 314 106 31 ARG HA H 3.831 0.007 1 315 106 31 ARG HB3 H 1.972 0.014 1 316 106 31 ARG HG3 H 1.651 0.018 1 317 106 31 ARG HD2 H 3.178 0.013 2 318 106 31 ARG HD3 H 3.231 0.020 2 319 106 31 ARG HE H 7.256 0.003 1 320 106 31 ARG C C 178.932 0.070 1 321 106 31 ARG CA C 60.018 0.105 1 322 106 31 ARG CB C 30.671 0.140 1 323 106 31 ARG CG C 27.671 0.137 1 324 106 31 ARG CD C 43.428 0.194 1 325 106 31 ARG N N 116.602 0.056 1 326 106 31 ARG NE N 84.659 0.020 1 327 107 32 HIS H H 7.992 0.022 1 328 107 32 HIS HA H 4.199 0.010 1 329 107 32 HIS HB2 H 3.271 0.019 2 330 107 32 HIS HB3 H 3.302 0.022 2 331 107 32 HIS HD2 H 6.763 0.011 1 332 107 32 HIS C C 177.974 0.029 1 333 107 32 HIS CA C 60.144 0.144 1 334 107 32 HIS CB C 31.385 0.166 1 335 107 32 HIS CD2 C 119.403 0.038 1 336 107 32 HIS N N 119.516 0.074 1 337 108 33 VAL H H 8.770 0.011 1 338 108 33 VAL HA H 3.565 0.014 1 339 108 33 VAL HB H 2.047 0.011 1 340 108 33 VAL HG1 H 0.363 0.014 2 341 108 33 VAL HG2 H 1.189 0.011 2 342 108 33 VAL C C 178.357 0.005 1 343 108 33 VAL CA C 66.815 0.172 1 344 108 33 VAL CB C 31.998 0.104 1 345 108 33 VAL CG1 C 21.804 0.068 2 346 108 33 VAL CG2 C 23.358 0.069 2 347 108 33 VAL N N 119.415 0.041 1 348 109 34 MET H H 8.498 0.004 1 349 109 34 MET HA H 4.244 0.026 1 350 109 34 MET HB2 H 2.390 0.019 2 351 109 34 MET HB3 H 2.079 0.024 2 352 109 34 MET HG2 H 2.462 0.030 2 353 109 34 MET HG3 H 2.938 0.020 2 354 109 34 MET HE H 1.925 0.013 1 355 109 34 MET C C 178.815 0.022 1 356 109 34 MET CA C 58.435 0.098 1 357 109 34 MET CB C 30.722 0.121 1 358 109 34 MET CG C 34.205 0.086 1 359 109 34 MET CE C 18.440 0.045 1 360 109 34 MET N N 115.732 0.034 1 361 110 35 THR H H 7.869 0.007 1 362 110 35 THR HA H 3.995 0.010 1 363 110 35 THR HB H 4.285 0.010 1 364 110 35 THR HG2 H 1.218 0.012 1 365 110 35 THR C C 178.024 0.000 1 366 110 35 THR CA C 66.750 0.109 1 367 110 35 THR CB C 68.435 0.156 1 368 110 35 THR CG2 C 21.300 0.078 1 369 110 35 THR N N 114.958 0.040 1 370 111 36 ASN H H 7.798 0.005 1 371 111 36 ASN HA H 4.443 0.021 1 372 111 36 ASN HB2 H 2.784 0.018 2 373 111 36 ASN HB3 H 2.811 0.018 2 374 111 36 ASN HD21 H 6.542 0.007 1 375 111 36 ASN HD22 H 7.408 0.004 1 376 111 36 ASN C C 176.395 0.009 1 377 111 36 ASN CA C 55.992 0.125 1 378 111 36 ASN CB C 38.394 0.141 1 379 111 36 ASN N N 122.242 0.017 1 380 111 36 ASN ND2 N 111.425 0.241 1 381 112 37 LEU H H 7.906 0.006 1 382 112 37 LEU HA H 4.410 0.020 1 383 112 37 LEU HB2 H 1.854 0.018 2 384 112 37 LEU HB3 H 1.955 0.018 2 385 112 37 LEU HG H 1.864 0.019 1 386 112 37 LEU HD1 H 0.797 0.016 2 387 112 37 LEU HD2 H 0.814 0.017 2 388 112 37 LEU C C 176.732 0.015 1 389 112 37 LEU CA C 54.760 0.126 1 390 112 37 LEU CB C 41.340 0.105 1 391 112 37 LEU CG C 26.805 0.191 1 392 112 37 LEU CD1 C 25.629 0.071 2 393 112 37 LEU CD2 C 22.438 0.062 2 394 112 37 LEU N N 118.707 0.035 1 395 113 38 GLY H H 7.646 0.008 1 396 113 38 GLY HA2 H 4.181 0.016 2 397 113 38 GLY HA3 H 3.748 0.014 2 398 113 38 GLY C C 174.243 0.018 1 399 113 38 GLY CA C 45.913 0.123 1 400 113 38 GLY N N 105.912 0.040 1 401 114 39 GLU H H 8.092 0.008 1 402 114 39 GLU HA H 4.449 0.010 1 403 114 39 GLU HB2 H 1.659 0.014 2 404 114 39 GLU HB3 H 1.945 0.016 2 405 114 39 GLU HG2 H 2.220 0.014 2 406 114 39 GLU HG3 H 2.021 0.022 2 407 114 39 GLU C C 174.862 0.008 1 408 114 39 GLU CA C 54.226 0.099 1 409 114 39 GLU CB C 30.091 0.128 1 410 114 39 GLU CG C 35.295 0.087 1 411 114 39 GLU N N 120.382 0.040 1 412 115 40 LYS H H 8.540 0.004 1 413 115 40 LYS HA H 4.340 0.016 1 414 115 40 LYS HB3 H 1.747 0.024 1 415 115 40 LYS HG3 H 1.310 0.012 1 416 115 40 LYS HD3 H 1.663 0.012 1 417 115 40 LYS HE3 H 2.971 0.014 1 418 115 40 LYS C C 175.509 0.008 1 419 115 40 LYS CA C 55.801 0.121 1 420 115 40 LYS CB C 31.785 0.100 1 421 115 40 LYS CG C 24.377 0.197 1 422 115 40 LYS CD C 28.958 0.085 1 423 115 40 LYS CE C 41.856 0.055 1 424 115 40 LYS N N 124.202 0.032 1 425 116 41 LEU H H 8.127 0.005 1 426 116 41 LEU HA H 4.819 0.012 1 427 116 41 LEU HB2 H 1.516 0.023 2 428 116 41 LEU HB3 H 1.580 0.023 2 429 116 41 LEU HG H 1.599 0.018 1 430 116 41 LEU HD1 H 0.800 0.014 2 431 116 41 LEU HD2 H 0.813 0.016 2 432 116 41 LEU C C 177.972 0.009 1 433 116 41 LEU CA C 53.787 0.097 1 434 116 41 LEU CB C 44.938 0.118 1 435 116 41 LEU CG C 27.385 0.181 1 436 116 41 LEU CD1 C 26.855 0.075 2 437 116 41 LEU CD2 C 23.925 0.077 2 438 116 41 LEU N N 125.733 0.034 1 439 117 42 THR H H 9.298 0.006 1 440 117 42 THR HA H 4.460 0.011 1 441 117 42 THR HB H 4.714 0.012 1 442 117 42 THR HG2 H 1.318 0.012 1 443 117 42 THR C C 175.475 0.013 1 444 117 42 THR CA C 60.638 0.128 1 445 117 42 THR CB C 70.812 0.045 1 446 117 42 THR CG2 C 21.747 0.171 1 447 117 42 THR N N 114.717 0.033 1 448 118 43 ASP H H 8.872 0.004 1 449 118 43 ASP HA H 4.238 0.012 1 450 118 43 ASP HB2 H 2.779 0.020 2 451 118 43 ASP HB3 H 2.620 0.011 2 452 118 43 ASP C C 178.667 0.008 1 453 118 43 ASP CA C 58.058 0.080 1 454 118 43 ASP CB C 39.564 0.119 1 455 118 43 ASP N N 120.800 0.026 1 456 119 44 ASP H H 8.311 0.005 1 457 119 44 ASP HA H 4.418 0.008 1 458 119 44 ASP HB2 H 2.546 0.008 2 459 119 44 ASP HB3 H 2.660 0.010 2 460 119 44 ASP C C 178.662 0.025 1 461 119 44 ASP CA C 57.108 0.089 1 462 119 44 ASP CB C 40.316 0.057 1 463 119 44 ASP N N 118.011 0.022 1 464 120 45 GLU H H 7.711 0.004 1 465 120 45 GLU HA H 3.996 0.011 1 466 120 45 GLU HB2 H 1.909 0.016 2 467 120 45 GLU HB3 H 2.423 0.021 2 468 120 45 GLU HG2 H 2.248 0.017 2 469 120 45 GLU HG3 H 2.391 0.013 2 470 120 45 GLU C C 179.894 0.016 1 471 120 45 GLU CA C 59.272 0.104 1 472 120 45 GLU CB C 30.355 0.069 1 473 120 45 GLU CG C 37.867 0.039 1 474 120 45 GLU N N 120.926 0.033 1 475 121 46 VAL H H 8.093 0.005 1 476 121 46 VAL HA H 3.597 0.009 1 477 121 46 VAL HB H 2.240 0.013 1 478 121 46 VAL HG1 H 1.042 0.010 2 479 121 46 VAL HG2 H 0.972 0.011 2 480 121 46 VAL C C 177.225 0.012 1 481 121 46 VAL CA C 66.936 0.090 1 482 121 46 VAL CB C 31.327 0.110 1 483 121 46 VAL CG1 C 22.242 0.069 2 484 121 46 VAL CG2 C 23.901 0.045 2 485 121 46 VAL N N 120.807 0.042 1 486 122 47 ASP H H 7.992 0.005 1 487 122 47 ASP HA H 4.326 0.010 1 488 122 47 ASP HB2 H 2.640 0.018 2 489 122 47 ASP HB3 H 2.811 0.024 2 490 122 47 ASP C C 179.112 0.001 1 491 122 47 ASP CA C 57.613 0.122 1 492 122 47 ASP CB C 40.525 0.082 1 493 122 47 ASP N N 119.435 0.052 1 494 123 48 GLU H H 7.959 0.006 1 495 123 48 GLU HA H 4.000 0.011 1 496 123 48 GLU HB2 H 1.995 0.027 1 497 123 48 GLU HG3 H 2.296 0.011 1 498 123 48 GLU C C 177.979 0.010 1 499 123 48 GLU CA C 59.242 0.118 1 500 123 48 GLU CB C 29.471 0.023 1 501 123 48 GLU CG C 36.019 0.131 1 502 123 48 GLU N N 119.496 0.056 1 503 124 49 MET H H 7.801 0.005 1 504 124 49 MET HA H 4.012 0.016 1 505 124 49 MET HB2 H 1.970 0.017 2 506 124 49 MET HB3 H 2.287 0.013 2 507 124 49 MET HG2 H 2.365 0.016 2 508 124 49 MET HG3 H 2.747 0.017 2 509 124 49 MET HE H 1.979 0.010 1 510 124 49 MET C C 178.784 0.004 1 511 124 49 MET CA C 59.374 0.156 1 512 124 49 MET CB C 33.196 0.089 1 513 124 49 MET CG C 32.194 0.077 1 514 124 49 MET CE C 17.070 0.052 1 515 124 49 MET N N 119.608 0.023 1 516 125 50 ILE H H 7.928 0.004 1 517 125 50 ILE HA H 3.492 0.014 1 518 125 50 ILE HB H 2.059 0.012 1 519 125 50 ILE HG12 H 1.137 0.010 2 520 125 50 ILE HG13 H 1.587 0.010 2 521 125 50 ILE HG2 H 0.661 0.012 1 522 125 50 ILE HD1 H 0.686 0.019 1 523 125 50 ILE C C 177.146 0.002 1 524 125 50 ILE CA C 64.399 0.099 1 525 125 50 ILE CB C 36.555 0.092 1 526 125 50 ILE CG1 C 28.410 0.087 1 527 125 50 ILE CG2 C 16.225 0.076 1 528 125 50 ILE CD1 C 11.084 0.128 1 529 125 50 ILE N N 117.471 0.037 1 530 126 51 ARG H H 8.244 0.005 1 531 126 51 ARG HA H 3.998 0.010 1 532 126 51 ARG HB2 H 1.909 0.017 1 533 126 51 ARG HG2 H 1.648 0.026 2 534 126 51 ARG HG3 H 1.772 0.020 2 535 126 51 ARG HD3 H 3.213 0.011 1 536 126 51 ARG HE H 7.517 0.001 1 537 126 51 ARG C C 179.310 0.022 1 538 126 51 ARG CA C 59.669 0.160 1 539 126 51 ARG CB C 30.240 0.106 1 540 126 51 ARG CG C 27.851 0.168 1 541 126 51 ARG CD C 43.253 0.115 1 542 126 51 ARG N N 118.017 0.068 1 543 126 51 ARG NE N 84.360 0.013 1 544 127 52 GLU H H 7.891 0.006 1 545 127 52 GLU HA H 3.995 0.011 1 546 127 52 GLU HB2 H 2.063 0.017 1 547 127 52 GLU HG2 H 2.438 0.011 2 548 127 52 GLU HG3 H 2.272 0.024 2 549 127 52 GLU C C 177.219 0.001 1 550 127 52 GLU CA C 58.582 0.177 1 551 127 52 GLU CB C 29.841 0.104 1 552 127 52 GLU CG C 36.562 0.107 1 553 127 52 GLU N N 115.902 0.041 1 554 128 53 ALA H H 7.298 0.006 1 555 128 53 ALA HA H 4.450 0.006 1 556 128 53 ALA HB H 1.423 0.015 1 557 128 53 ALA C C 177.888 0.014 1 558 128 53 ALA CA C 51.921 0.102 1 559 128 53 ALA CB C 21.491 0.080 1 560 128 53 ALA N N 118.763 0.050 1 561 129 54 ASP H H 7.997 0.005 1 562 129 54 ASP HA H 4.455 0.012 1 563 129 54 ASP HB2 H 2.539 0.017 2 564 129 54 ASP HB3 H 2.830 0.019 2 565 129 54 ASP C C 175.969 0.017 1 566 129 54 ASP CA C 54.259 0.142 1 567 129 54 ASP CB C 40.432 0.081 1 568 129 54 ASP N N 117.823 0.015 1 569 130 55 ILE H H 8.408 0.007 1 570 130 55 ILE HA H 3.976 0.010 1 571 130 55 ILE HB H 2.034 0.012 1 572 130 55 ILE HG12 H 1.382 0.016 2 573 130 55 ILE HG13 H 1.628 0.013 2 574 130 55 ILE HG2 H 0.918 0.012 1 575 130 55 ILE HD1 H 0.854 0.014 1 576 130 55 ILE C C 177.720 0.008 1 577 130 55 ILE CA C 62.755 0.087 1 578 130 55 ILE CB C 38.248 0.116 1 579 130 55 ILE CG1 C 27.627 0.130 1 580 130 55 ILE CG2 C 17.164 0.058 1 581 130 55 ILE CD1 C 11.666 0.085 1 582 130 55 ILE N N 127.724 0.029 1 583 131 56 ASP H H 8.224 0.005 1 584 131 56 ASP HA H 4.542 0.007 1 585 131 56 ASP HB2 H 2.619 0.014 2 586 131 56 ASP HB3 H 3.061 0.013 2 587 131 56 ASP C C 178.247 0.006 1 588 131 56 ASP CA C 53.739 0.114 1 589 131 56 ASP CB C 39.838 0.108 1 590 131 56 ASP N N 116.998 0.045 1 591 132 57 GLY H H 7.585 0.005 1 592 132 57 GLY HA2 H 3.996 0.017 2 593 132 57 GLY HA3 H 3.834 0.015 2 594 132 57 GLY C C 175.298 0.019 1 595 132 57 GLY CA C 47.360 0.122 1 596 132 57 GLY N N 108.645 0.029 1 597 133 58 ASP H H 8.371 0.009 1 598 133 58 ASP HA H 4.613 0.012 1 599 133 58 ASP HB2 H 2.522 0.013 2 600 133 58 ASP HB3 H 3.114 0.011 2 601 133 58 ASP C C 179.110 0.010 1 602 133 58 ASP CA C 53.569 0.111 1 603 133 58 ASP CB C 40.360 0.173 1 604 133 58 ASP N N 120.990 0.035 1 605 134 59 GLY H H 10.474 0.007 1 606 134 59 GLY HA2 H 3.995 0.009 2 607 134 59 GLY HA3 H 3.404 0.009 2 608 134 59 GLY C C 172.177 0.016 1 609 134 59 GLY CA C 46.050 0.116 1 610 134 59 GLY N N 115.313 0.022 1 611 135 60 HIS H H 8.299 0.007 1 612 135 60 HIS HA H 5.049 0.007 1 613 135 60 HIS HB2 H 2.689 0.018 2 614 135 60 HIS HB3 H 2.873 0.019 2 615 135 60 HIS HD2 H 6.331 0.013 1 616 135 60 HIS C C 174.742 0.023 1 617 135 60 HIS CA C 54.109 0.093 1 618 135 60 HIS CB C 34.766 0.077 1 619 135 60 HIS N N 116.095 0.028 1 620 136 61 ILE H H 9.286 0.009 1 621 136 61 ILE HA H 5.168 0.008 1 622 136 61 ILE HB H 2.078 0.012 1 623 136 61 ILE HG12 H 0.938 0.017 2 624 136 61 ILE HG13 H 1.546 0.016 2 625 136 61 ILE HG2 H 1.258 0.012 1 626 136 61 ILE HD1 H 0.749 0.013 1 627 136 61 ILE C C 175.993 0.024 1 628 136 61 ILE CA C 59.892 0.128 1 629 136 61 ILE CB C 39.390 0.096 1 630 136 61 ILE CG1 C 26.935 0.069 1 631 136 61 ILE CG2 C 18.145 0.064 1 632 136 61 ILE CD1 C 12.863 0.065 1 633 136 61 ILE N N 124.511 0.044 1 634 137 62 ASN H H 9.478 0.006 1 635 137 62 ASN HA H 5.436 0.012 1 636 137 62 ASN HB2 H 3.212 0.014 2 637 137 62 ASN HB3 H 3.404 0.010 2 638 137 62 ASN HD21 H 6.693 0.003 1 639 137 62 ASN HD22 H 7.241 0.020 1 640 137 62 ASN C C 175.376 0.004 1 641 137 62 ASN CA C 51.057 0.151 1 642 137 62 ASN CB C 37.942 0.083 1 643 137 62 ASN N N 129.252 0.029 1 644 137 62 ASN ND2 N 107.618 0.207 1 645 138 63 TYR H H 8.673 0.004 1 646 138 63 TYR HA H 3.507 0.008 1 647 138 63 TYR HB2 H 2.006 0.015 2 648 138 63 TYR HB3 H 2.402 0.017 2 649 138 63 TYR HD1 H 6.448 0.006 3 650 138 63 TYR HD2 H 6.448 0.006 3 651 138 63 TYR HE1 H 6.527 0.005 3 652 138 63 TYR HE2 H 6.527 0.005 3 653 138 63 TYR C C 176.123 0.011 1 654 138 63 TYR CA C 62.760 0.090 1 655 138 63 TYR CB C 37.477 0.090 1 656 138 63 TYR CD1 C 132.261 0.015 3 657 138 63 TYR CD2 C 132.261 0.015 3 658 138 63 TYR CE1 C 118.095 0.018 3 659 138 63 TYR CE2 C 118.095 0.018 3 660 138 63 TYR N N 119.148 0.030 1 661 139 64 GLU H H 8.079 0.005 1 662 139 64 GLU HA H 3.662 0.011 1 663 139 64 GLU HB2 H 1.990 0.017 2 664 139 64 GLU HB3 H 2.085 0.019 2 665 139 64 GLU HG2 H 2.312 0.010 2 666 139 64 GLU HG3 H 2.302 0.012 2 667 139 64 GLU C C 180.434 0.012 1 668 139 64 GLU CA C 60.112 0.129 1 669 139 64 GLU CB C 29.048 0.085 1 670 139 64 GLU CG C 36.730 0.125 1 671 139 64 GLU N N 118.718 0.024 1 672 140 65 GLU H H 8.814 0.005 1 673 140 65 GLU HA H 3.994 0.014 1 674 140 65 GLU HB2 H 2.107 0.029 2 675 140 65 GLU HB3 H 2.590 0.019 2 676 140 65 GLU HG2 H 2.448 0.013 2 677 140 65 GLU HG3 H 2.839 0.014 2 678 140 65 GLU C C 179.295 0.010 1 679 140 65 GLU CA C 58.304 0.108 1 680 140 65 GLU CB C 29.903 0.173 1 681 140 65 GLU CG C 36.861 0.073 1 682 140 65 GLU N N 119.561 0.054 1 683 141 66 PHE H H 8.944 0.011 1 684 141 66 PHE HA H 3.968 0.015 1 685 141 66 PHE HB2 H 3.233 0.015 2 686 141 66 PHE HB3 H 3.499 0.011 2 687 141 66 PHE HD1 H 6.914 0.016 3 688 141 66 PHE HD2 H 6.914 0.016 3 689 141 66 PHE HE1 H 7.043 0.013 3 690 141 66 PHE HE2 H 7.043 0.013 3 691 141 66 PHE HZ H 6.636 0.006 1 692 141 66 PHE C C 176.525 0.008 1 693 141 66 PHE CA C 61.505 0.082 1 694 141 66 PHE CB C 39.916 0.082 1 695 141 66 PHE CD1 C 131.744 0.044 3 696 141 66 PHE CD2 C 131.744 0.044 3 697 141 66 PHE CE1 C 131.256 0.076 3 698 141 66 PHE CE2 C 131.256 0.076 3 699 141 66 PHE CZ C 131.570 0.036 1 700 141 66 PHE N N 124.341 0.044 1 701 142 67 VAL H H 8.525 0.009 1 702 142 67 VAL HA H 3.096 0.011 1 703 142 67 VAL HB H 1.817 0.018 1 704 142 67 VAL HG1 H 0.521 0.012 2 705 142 67 VAL HG2 H 0.744 0.012 2 706 142 67 VAL C C 177.697 0.016 1 707 142 67 VAL CA C 67.281 0.079 1 708 142 67 VAL CB C 31.595 0.102 1 709 142 67 VAL CG1 C 22.873 0.052 2 710 142 67 VAL CG2 C 21.230 0.052 2 711 142 67 VAL N N 119.442 0.036 1 712 143 68 ARG H H 7.318 0.009 1 713 143 68 ARG HA H 3.910 0.013 1 714 143 68 ARG HB2 H 1.851 0.023 1 715 143 68 ARG HG2 H 1.567 0.018 1 716 143 68 ARG HD3 H 3.210 0.012 1 717 143 68 ARG HE H 7.393 0.009 1 718 143 68 ARG C C 178.643 0.016 1 719 143 68 ARG CA C 58.981 0.092 1 720 143 68 ARG CB C 29.859 0.124 1 721 143 68 ARG CG C 27.398 0.122 1 722 143 68 ARG CD C 43.185 0.082 1 723 143 68 ARG N N 116.201 0.036 1 724 143 68 ARG NE N 84.543 0.021 1 725 144 69 MET H H 7.563 0.006 1 726 144 69 MET HA H 4.108 0.016 1 727 144 69 MET HB2 H 2.036 0.024 2 728 144 69 MET HB3 H 2.086 0.018 2 729 144 69 MET HG2 H 2.416 0.014 2 730 144 69 MET HG3 H 2.428 0.011 2 731 144 69 MET HE H 1.792 0.017 1 732 144 69 MET C C 177.259 0.010 1 733 144 69 MET CA C 57.831 0.117 1 734 144 69 MET CB C 33.121 0.088 1 735 144 69 MET CG C 31.312 0.078 1 736 144 69 MET CE C 17.085 0.062 1 737 144 69 MET N N 117.446 0.052 1 738 145 70 MET H H 7.684 0.006 1 739 145 70 MET HA H 4.265 0.012 1 740 145 70 MET HB2 H 1.471 0.012 2 741 145 70 MET HB3 H 1.713 0.017 2 742 145 70 MET HE H 1.709 0.012 1 743 145 70 MET C C 177.751 0.006 1 744 145 70 MET CA C 55.510 0.099 1 745 145 70 MET CB C 31.898 0.119 1 746 145 70 MET CE C 16.364 0.061 1 747 145 70 MET N N 116.143 0.035 1 748 146 71 VAL H H 7.771 0.008 1 749 146 71 VAL HA H 4.257 0.014 1 750 146 71 VAL HB H 2.211 0.013 1 751 146 71 VAL HG1 H 0.895 0.015 2 752 146 71 VAL HG2 H 0.894 0.012 2 753 146 71 VAL C C 176.320 0.008 1 754 146 71 VAL CA C 61.800 0.110 1 755 146 71 VAL CB C 32.293 0.085 1 756 146 71 VAL CG1 C 19.933 0.153 2 757 146 71 VAL CG2 C 20.862 0.057 2 758 146 71 VAL N N 114.592 0.043 1 759 147 72 SER H H 7.725 0.007 1 760 147 72 SER HA H 4.386 0.010 1 761 147 72 SER HB2 H 3.887 0.014 2 762 147 72 SER HB3 H 3.894 0.007 2 763 147 72 SER C C 173.437 0.006 1 764 147 72 SER CA C 58.924 0.132 1 765 147 72 SER CB C 63.615 0.113 1 766 147 72 SER N N 118.964 0.044 1 767 148 73 LYS H H 7.922 0.005 1 768 148 73 LYS HA H 4.186 0.007 1 769 148 73 LYS HB2 H 1.697 0.012 2 770 148 73 LYS HB3 H 1.828 0.008 2 771 148 73 LYS HG3 H 1.388 0.010 1 772 148 73 LYS HD2 H 1.659 0.011 1 773 148 73 LYS HE3 H 2.969 0.009 1 774 148 73 LYS C C 181.058 0.000 1 775 148 73 LYS CA C 57.365 0.130 1 776 148 73 LYS CB C 33.795 0.127 1 777 148 73 LYS CG C 24.524 0.162 1 778 148 73 LYS CD C 28.932 0.142 1 779 148 73 LYS CE C 41.977 0.083 1 780 148 73 LYS N N 128.236 0.029 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H doubly 12C,14N filtered NOESY' '2D 1H-1H 12C,14N filtered TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'IQ motif peptide of NaV1.2' _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 1904 4 GLN H H 8.683 0.003 1 2 1904 4 GLN HA H 4.234 0.013 1 3 1904 4 GLN HB2 H 1.835 0.010 2 4 1904 4 GLN HB3 H 1.741 0.010 2 5 1905 5 GLU H H 8.567 0.005 1 6 1905 5 GLU HA H 4.183 0.007 1 7 1905 5 GLU HB2 H 2.059 0.010 2 8 1905 5 GLU HB3 H 2.007 0.011 2 9 1905 5 GLU HG3 H 2.354 0.007 1 10 1906 6 GLU H H 8.623 0.003 1 11 1906 6 GLU HA H 4.213 0.009 1 12 1906 6 GLU HB2 H 2.049 0.009 2 13 1906 6 GLU HB3 H 1.932 0.012 2 14 1906 6 GLU HG3 H 2.242 0.006 1 15 1907 7 VAL H H 8.112 0.004 1 16 1907 7 VAL HA H 4.153 0.006 1 17 1907 7 VAL HB H 2.305 0.005 1 18 1907 7 VAL HG2 H 0.996 0.009 1 19 1908 8 SER H H 8.775 0.005 1 20 1908 8 SER HA H 4.082 0.010 1 21 1908 8 SER HB2 H 3.884 0.010 2 22 1908 8 SER HB3 H 3.789 0.011 2 23 1909 9 ALA H H 8.467 0.006 1 24 1909 9 ALA HA H 3.982 0.009 1 25 1909 9 ALA HB H 1.446 0.011 1 26 1910 10 ILE H H 7.288 0.005 1 27 1910 10 ILE HA H 3.749 0.005 1 28 1910 10 ILE HB H 2.032 0.008 1 29 1910 10 ILE HG12 H 2.162 0.005 2 30 1910 10 ILE HG13 H 1.300 0.009 2 31 1910 10 ILE HG2 H 0.894 0.017 1 32 1910 10 ILE HD1 H 0.992 0.013 1 33 1911 11 VAL H H 7.465 0.007 1 34 1911 11 VAL HA H 3.495 0.005 1 35 1911 11 VAL HB H 2.116 0.013 1 36 1911 11 VAL HG1 H 0.892 0.015 2 37 1911 11 VAL HG2 H 0.980 0.015 2 38 1912 12 ILE H H 7.912 0.004 1 39 1912 12 ILE HA H 3.696 0.010 1 40 1912 12 ILE HB H 1.746 0.012 1 41 1912 12 ILE HG12 H 0.994 0.014 2 42 1912 12 ILE HG13 H 1.556 0.010 2 43 1912 12 ILE HG2 H 0.850 0.012 1 44 1912 12 ILE HD1 H 0.550 0.014 1 45 1913 13 GLN H H 8.017 0.006 1 46 1913 13 GLN HA H 3.991 0.011 1 47 1913 13 GLN HB2 H 2.156 0.012 2 48 1913 13 GLN HB3 H 2.126 0.015 2 49 1913 13 GLN HG2 H 2.412 0.010 2 50 1913 13 GLN HG3 H 2.575 0.012 2 51 1913 13 GLN HE21 H 6.879 0.009 1 52 1913 13 GLN HE22 H 7.353 0.007 1 53 1914 14 ARG H H 8.249 0.005 1 54 1914 14 ARG HA H 4.058 0.010 1 55 1914 14 ARG HB2 H 2.008 0.012 2 56 1914 14 ARG HB3 H 1.913 0.008 2 57 1914 14 ARG HD3 H 3.196 0.017 1 58 1915 15 ALA H H 8.140 0.010 1 59 1915 15 ALA HA H 3.704 0.013 1 60 1915 15 ALA HB H 1.713 0.017 1 61 1916 16 TYR H H 8.017 0.006 1 62 1916 16 TYR HA H 3.997 0.009 1 63 1916 16 TYR HB2 H 3.131 0.011 2 64 1916 16 TYR HB3 H 3.380 0.011 2 65 1916 16 TYR HD1 H 6.898 0.011 3 66 1916 16 TYR HD2 H 6.898 0.011 3 67 1916 16 TYR HE1 H 6.765 0.017 3 68 1916 16 TYR HE2 H 6.765 0.017 3 69 1917 17 ARG H H 7.866 0.004 1 70 1917 17 ARG HA H 4.051 0.009 1 71 1917 17 ARG HB2 H 2.155 0.009 2 72 1917 17 ARG HB3 H 1.958 0.008 2 73 1917 17 ARG HG2 H 1.923 0.009 2 74 1917 17 ARG HG3 H 1.604 0.007 2 75 1917 17 ARG HD2 H 3.317 0.009 2 76 1917 17 ARG HD3 H 3.265 0.010 2 77 1918 18 ARG H H 8.387 0.005 1 78 1918 18 ARG HA H 3.858 0.008 1 79 1918 18 ARG HB2 H 2.018 0.014 2 80 1918 18 ARG HB3 H 1.913 0.008 2 81 1918 18 ARG HG3 H 1.696 0.010 1 82 1918 18 ARG HD2 H 3.215 0.011 2 83 1918 18 ARG HD3 H 3.167 0.014 2 84 1919 19 TYR H H 8.878 0.007 1 85 1919 19 TYR HA H 4.379 0.011 1 86 1919 19 TYR HB2 H 3.268 0.012 2 87 1919 19 TYR HB3 H 3.182 0.014 2 88 1919 19 TYR HD1 H 7.035 0.008 3 89 1919 19 TYR HD2 H 7.035 0.008 3 90 1919 19 TYR HE1 H 6.793 0.009 3 91 1919 19 TYR HE2 H 6.793 0.009 3 92 1920 20 LEU H H 8.137 0.010 1 93 1920 20 LEU HA H 3.699 0.007 1 94 1920 20 LEU HB2 H 1.355 0.012 2 95 1920 20 LEU HB3 H 1.430 0.014 2 96 1920 20 LEU HD1 H 0.839 0.015 2 97 1920 20 LEU HD2 H 0.806 0.010 2 98 1921 21 LEU H H 7.677 0.005 1 99 1921 21 LEU HA H 4.055 0.011 1 100 1921 21 LEU HB3 H 1.776 0.013 1 101 1922 22 LYS H H 7.760 0.006 1 102 1922 22 LYS HA H 4.041 0.005 1 103 1922 22 LYS HB3 H 2.069 0.005 1 104 1922 22 LYS HG3 H 0.923 0.012 1 105 1923 23 GLN H H 8.181 0.005 1 106 1923 23 GLN HA H 4.304 0.007 1 107 1923 23 GLN HB2 H 1.729 0.009 2 108 1923 23 GLN HB3 H 1.826 0.010 2 109 1923 23 GLN HG3 H 1.426 0.012 1 110 1924 24 LYS H H 7.945 0.004 1 111 1924 24 LYS HA H 4.123 0.006 1 112 1924 24 LYS HB2 H 1.677 0.008 2 113 1924 24 LYS HB3 H 1.789 0.008 2 114 1924 24 LYS HG3 H 1.377 0.006 1 stop_ save_