data_25852 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure and 15N relaxation data of Calmodulin bound to the endothelial Nitric Oxide Synthase Calmodulin Binding Domain Peptide at Physiological Calcium Concentration ; _BMRB_accession_number 25852 _BMRB_flat_file_name bmr25852.str _Entry_type original _Submission_date 2015-10-16 _Accession_date 2015-10-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Piazza Michael . . 2 Guillemette Guy . . 3 Dieckmann Thorsten . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 814 "13C chemical shifts" 415 "15N chemical shifts" 144 "T1 relaxation values" 134 "T2 relaxation values" 135 "order parameters" 125 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-06 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26681 'CaM1234 (apo form)' 26682 'CaM12 (apo form)' 26683 'CaM34 (apo form)' 26685 'CaM12 (complex with Ca)' 26686 'CaM34 (complex with Ca)' 26687 'CaM34 (complex with iNOS' stop_ _Original_release_date 2016-10-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of Calmodulin bound to the endothelial Nitric Oxide Synthase Calmodulin Binding Domain Peptide at Physiological Calcium Concentration ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Piazza Michael . . 2 Guillemette Guy . . 3 Dieckmann Thorsten . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CaM-eNOS _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CaM $CaM eNOS $eNOS stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CaM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CaM _Molecular_mass 16721.465 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 148 _Mol_residue_sequence ; ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGYI SAAELRHVMTNLGEKLTDEE VDEMIREADIDGDGQVNYEE FVQMMTAK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 GLN 4 LEU 5 THR 6 GLU 7 GLU 8 GLN 9 ILE 10 ALA 11 GLU 12 PHE 13 LYS 14 GLU 15 ALA 16 PHE 17 SER 18 LEU 19 PHE 20 ASP 21 LYS 22 ASP 23 GLY 24 ASP 25 GLY 26 THR 27 ILE 28 THR 29 THR 30 LYS 31 GLU 32 LEU 33 GLY 34 THR 35 VAL 36 MET 37 ARG 38 SER 39 LEU 40 GLY 41 GLN 42 ASN 43 PRO 44 THR 45 GLU 46 ALA 47 GLU 48 LEU 49 GLN 50 ASP 51 MET 52 ILE 53 ASN 54 GLU 55 VAL 56 ASP 57 ALA 58 ASP 59 GLY 60 ASN 61 GLY 62 THR 63 ILE 64 ASP 65 PHE 66 PRO 67 GLU 68 PHE 69 LEU 70 THR 71 MET 72 MET 73 ALA 74 ARG 75 LYS 76 MET 77 LYS 78 ASP 79 THR 80 ASP 81 SER 82 GLU 83 GLU 84 GLU 85 ILE 86 ARG 87 GLU 88 ALA 89 PHE 90 ARG 91 VAL 92 PHE 93 ASP 94 LYS 95 ASP 96 GLY 97 ASN 98 GLY 99 TYR 100 ILE 101 SER 102 ALA 103 ALA 104 GLU 105 LEU 106 ARG 107 HIS 108 VAL 109 MET 110 THR 111 ASN 112 LEU 113 GLY 114 GLU 115 LYS 116 LEU 117 THR 118 ASP 119 GLU 120 GLU 121 VAL 122 ASP 123 GLU 124 MET 125 ILE 126 ARG 127 GLU 128 ALA 129 ASP 130 ILE 131 ASP 132 GLY 133 ASP 134 GLY 135 GLN 136 VAL 137 ASN 138 TYR 139 GLU 140 GLU 141 PHE 142 VAL 143 GLN 144 MET 145 MET 146 THR 147 ALA 148 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_eNOS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common eNOS _Molecular_mass 2385.864 _Mol_thiol_state 'not present' _Details . _Residue_count 22 _Mol_residue_sequence ; TRKKTFKEVANAVKISASLM GT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 149 THR 2 150 ARG 3 151 LYS 4 152 LYS 5 153 THR 6 154 PHE 7 155 LYS 8 156 GLU 9 157 VAL 10 158 ALA 11 159 ASN 12 160 ALA 13 161 VAL 14 162 LYS 15 163 ILE 16 164 SER 17 165 ALA 18 166 SER 19 167 LEU 20 168 MET 21 169 GLY 22 170 THR 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 $CaM Human 9606 Eukaryota Metazoa Homo sapiens $eNOS Human 9606 Eukaryota Metazoa Homo sapiens 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 $CaM 'recombinant technology' . . . . pET28a $eNOS '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 $CaM 1 mM '[U-99% 13C; U-99% 15N]' $eNOS 1 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' MOPS 30 mM 'natural abundance' EGTA 4 mM 'natural abundance' CaEGTA 6 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_2D_1H-1H_edited_filtered_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H edited filtered 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' 0.150 . M pH 7.2 . 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 . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCA' '3D HCCH-TOCSY' '2D 1H-1H edited filtered NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CaM _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 GLN H H 8.134 0.020 1 2 3 3 GLN HA H 4.688 0.020 1 3 3 3 GLN HB2 H 1.877 0.020 1 4 3 3 GLN HB3 H 1.877 0.020 1 5 3 3 GLN CA C 53.500 0.3 1 6 3 3 GLN CB C 29.475 0.3 1 7 3 3 GLN CG C 33.653 0.3 1 8 3 3 GLN N N 118.120 0.3 1 9 4 4 LEU H H 8.202 0.020 1 10 4 4 LEU HA H 4.460 0.020 1 11 4 4 LEU HB2 H 1.554 0.020 1 12 4 4 LEU HB3 H 1.554 0.020 1 13 4 4 LEU HG H 1.488 0.020 1 14 4 4 LEU HD1 H 0.678 0.020 1 15 4 4 LEU HD2 H 0.654 0.020 1 16 4 4 LEU CA C 51.650 0.3 1 17 4 4 LEU CB C 40.715 0.3 1 18 4 4 LEU CG C 24.216 0.3 1 19 4 4 LEU CD1 C 20.665 0.3 1 20 4 4 LEU CD2 C 22.383 0.3 1 21 4 4 LEU N N 121.407 0.3 1 22 5 5 THR H H 8.691 0.020 1 23 5 5 THR HA H 4.265 0.020 1 24 5 5 THR HB H 4.091 0.020 1 25 5 5 THR HG2 H 1.056 0.020 1 26 5 5 THR CA C 59.433 0.3 1 27 5 5 THR CB C 67.475 0.3 1 28 5 5 THR CG2 C 18.753 0.3 1 29 5 5 THR N N 112.733 0.3 1 30 6 6 GLU H H 8.953 0.020 1 31 6 6 GLU HA H 3.854 0.020 1 32 6 6 GLU HB2 H 1.884 0.020 1 33 6 6 GLU HB3 H 1.884 0.020 1 34 6 6 GLU HG2 H 2.200 0.020 1 35 6 6 GLU HG3 H 2.200 0.020 1 36 6 6 GLU CA C 56.756 0.3 1 37 6 6 GLU CB C 26.508 0.3 1 38 6 6 GLU CG C 33.653 0.3 1 39 6 6 GLU N N 119.971 0.3 1 40 7 7 GLU H H 8.653 0.020 1 41 7 7 GLU HA H 3.898 0.020 1 42 7 7 GLU HB2 H 1.899 0.020 1 43 7 7 GLU HB3 H 1.899 0.020 1 44 7 7 GLU HG2 H 2.222 0.020 1 45 7 7 GLU HG3 H 2.222 0.020 1 46 7 7 GLU CA C 56.756 0.3 1 47 7 7 GLU CB C 26.279 0.3 1 48 7 7 GLU CG C 33.726 0.3 1 49 7 7 GLU N N 119.133 0.3 1 50 8 8 GLN H H 7.645 0.020 1 51 8 8 GLN HA H 3.957 0.020 1 52 8 8 GLN HB2 H 1.972 0.020 1 53 8 8 GLN HB3 H 1.972 0.020 1 54 8 8 GLN HG2 H 2.237 0.020 1 55 8 8 GLN HG3 H 2.237 0.020 1 56 8 8 GLN CA C 57.099 0.3 1 57 8 8 GLN CB C 26.737 0.3 1 58 8 8 GLN CG C 33.612 0.3 1 59 8 8 GLN N N 120.207 0.3 1 60 9 9 ILE H H 8.153 0.020 1 61 9 9 ILE HA H 3.354 0.020 1 62 9 9 ILE HB H 1.708 0.020 1 63 9 9 ILE HG12 H 0.678 0.020 1 64 9 9 ILE HG13 H 0.678 0.020 1 65 9 9 ILE HG2 H 0.767 0.020 1 66 9 9 ILE HD1 H 0.634 0.020 1 67 9 9 ILE CA C 62.714 0.3 1 68 9 9 ILE CB C 35.216 0.3 1 69 9 9 ILE CG1 C 27.654 0.3 1 70 9 9 ILE CG2 C 14.936 0.3 1 71 9 9 ILE CD1 C 10.811 0.3 1 72 9 9 ILE N N 118.171 0.3 1 73 10 10 ALA H H 7.835 0.020 1 74 10 10 ALA HA H 3.966 0.020 1 75 10 10 ALA HB H 1.340 0.020 1 76 10 10 ALA CA C 52.746 0.3 1 77 10 10 ALA CB C 15.165 0.3 1 78 10 10 ALA N N 120.124 0.3 1 79 11 11 GLU H H 7.706 0.020 1 80 11 11 GLU HA H 3.904 0.020 1 81 11 11 GLU HB2 H 1.802 0.020 1 82 11 11 GLU HB3 H 1.802 0.020 1 83 11 11 GLU HG2 H 2.213 0.020 1 84 11 11 GLU HG3 H 2.213 0.020 1 85 11 11 GLU CA C 56.560 0.3 1 86 11 11 GLU CB C 27.425 0.3 1 87 11 11 GLU CG C 33.841 0.3 1 88 11 11 GLU N N 119.983 0.3 1 89 12 12 PHE H H 8.728 0.020 1 90 12 12 PHE HA H 4.726 0.020 1 91 12 12 PHE HB2 H 3.336 0.020 1 92 12 12 PHE HB3 H 3.336 0.020 1 93 12 12 PHE CA C 55.839 0.3 1 94 12 12 PHE CB C 33.955 0.3 1 95 12 12 PHE N N 119.907 0.3 1 96 13 13 LYS H H 9.161 0.020 1 97 13 13 LYS HA H 3.904 0.020 1 98 13 13 LYS HB2 H 1.681 0.020 1 99 13 13 LYS HB3 H 1.681 0.020 1 100 13 13 LYS HG2 H 1.886 0.020 1 101 13 13 LYS HG3 H 1.886 0.020 1 102 13 13 LYS HD2 H 2.213 0.020 1 103 13 13 LYS HD3 H 2.213 0.020 1 104 13 13 LYS CA C 57.290 0.3 1 105 13 13 LYS CB C 30.174 0.3 1 106 13 13 LYS CG C 26.279 0.3 1 107 13 13 LYS CD C 33.612 0.3 1 108 13 13 LYS N N 121.208 0.3 1 109 14 14 GLU H H 7.980 0.020 1 110 14 14 GLU HA H 3.953 0.020 1 111 14 14 GLU HB2 H 1.947 0.020 1 112 14 14 GLU HB3 H 1.947 0.020 1 113 14 14 GLU HG2 H 2.225 0.020 1 114 14 14 GLU HG3 H 2.225 0.020 1 115 14 14 GLU CA C 56.460 0.3 1 116 14 14 GLU CB C 26.623 0.3 1 117 14 14 GLU CG C 33.497 0.3 1 118 14 14 GLU N N 120.226 0.3 1 119 15 15 ALA H H 7.563 0.020 1 120 15 15 ALA HA H 4.170 0.020 1 121 15 15 ALA HB H 1.536 0.020 1 122 15 15 ALA CA C 52.750 0.3 1 123 15 15 ALA CB C 16.425 0.3 1 124 15 15 ALA N N 120.572 0.3 1 125 16 16 PHE H H 8.453 0.020 1 126 16 16 PHE HA H 3.904 0.020 1 127 16 16 PHE HB2 H 2.732 0.020 1 128 16 16 PHE HB3 H 2.732 0.020 1 129 16 16 PHE CA C 59.540 0.3 1 130 16 16 PHE CB C 36.820 0.3 1 131 16 16 PHE N N 117.784 0.3 1 132 17 17 SER H H 8.351 0.020 1 133 17 17 SER HA H 4.086 0.020 1 134 17 17 SER HB2 H 3.892 0.020 1 135 17 17 SER HB3 H 3.892 0.020 1 136 17 17 SER CA C 58.560 0.3 1 137 17 17 SER CB C 60.651 0.3 1 138 17 17 SER N N 110.774 0.3 1 139 18 18 LEU H H 7.278 0.020 1 140 18 18 LEU HA H 3.614 0.020 1 141 18 18 LEU HB2 H 1.729 0.020 1 142 18 18 LEU HB3 H 1.729 0.020 1 143 18 18 LEU HD1 H 0.859 0.020 1 144 18 18 LEU HD2 H 0.737 0.020 1 145 18 18 LEU CA C 55.839 0.3 1 146 18 18 LEU CB C 39.111 0.3 1 147 18 18 LEU CG C 26.279 0.3 1 148 18 18 LEU CD1 C 20.435 0.3 1 149 18 18 LEU CD2 C 23.758 0.3 1 150 18 18 LEU N N 120.947 0.3 1 151 19 19 PHE H H 7.304 0.020 1 152 19 19 PHE HA H 3.904 0.020 1 153 19 19 PHE HB2 H 2.225 0.020 1 154 19 19 PHE HB3 H 2.225 0.020 1 155 19 19 PHE CA C 56.870 0.3 1 156 19 19 PHE CB C 33.841 0.3 1 157 19 19 PHE N N 114.458 0.3 1 158 20 20 ASP H H 7.233 0.020 1 159 20 20 ASP HA H 4.874 0.020 1 160 20 20 ASP HB2 H 2.237 0.020 1 161 20 20 ASP HB3 H 2.237 0.020 1 162 20 20 ASP CA C 50.454 0.3 1 163 20 20 ASP CB C 37.622 0.3 1 164 20 20 ASP N N 122.233 0.3 1 165 21 21 LYS H H 8.007 0.020 1 166 21 21 LYS HA H 3.771 0.020 1 167 21 21 LYS HB2 H 1.669 0.020 1 168 21 21 LYS HB3 H 1.669 0.020 1 169 21 21 LYS HG2 H 1.306 0.020 1 170 21 21 LYS HG3 H 1.306 0.020 1 171 21 21 LYS HD2 H 1.536 0.020 1 172 21 21 LYS HD3 H 1.536 0.020 1 173 21 21 LYS HE2 H 2.853 0.020 1 174 21 21 LYS HE3 H 2.853 0.020 1 175 21 21 LYS CA C 56.025 0.3 1 176 21 21 LYS CB C 29.601 0.3 1 177 21 21 LYS CG C 21.467 0.3 1 178 21 21 LYS CD C 25.820 0.3 1 179 21 21 LYS CE C 39.226 0.3 1 180 21 21 LYS N N 123.433 0.3 1 181 22 22 ASP H H 8.641 0.020 1 182 22 22 ASP HA H 4.400 0.020 1 183 22 22 ASP HB2 H 2.913 0.020 2 184 22 22 ASP HB3 H 2.527 0.020 2 185 22 22 ASP CA C 50.683 0.3 1 186 22 22 ASP CB C 37.049 0.3 1 187 22 22 ASP N N 116.890 0.3 1 188 23 23 GLY H H 7.938 0.020 1 189 23 23 GLY HA2 H 3.760 0.020 1 190 23 23 GLY HA3 H 3.760 0.020 1 191 23 23 GLY CA C 43.745 0.3 1 192 23 23 GLY N N 110.068 0.3 1 193 24 24 ASP H H 8.723 0.020 1 194 24 24 ASP HA H 4.367 0.020 1 195 24 24 ASP HB2 H 2.927 0.020 2 196 24 24 ASP HB3 H 2.542 0.020 2 197 24 24 ASP CA C 51.040 0.3 1 198 24 24 ASP CB C 37.438 0.3 1 199 24 24 ASP N N 120.219 0.3 1 200 25 25 GLY H H 10.132 0.020 1 201 25 25 GLY HA2 H 3.752 0.020 2 202 25 25 GLY HA3 H 3.963 0.020 2 203 25 25 GLY CA C 42.680 0.3 1 204 25 25 GLY N N 111.889 0.3 1 205 26 26 THR H H 7.507 0.020 1 206 26 26 THR HA H 5.386 0.020 1 207 26 26 THR HB H 3.893 0.020 1 208 26 26 THR HG2 H 0.925 0.020 1 209 26 26 THR CA C 56.950 0.3 1 210 26 26 THR CB C 70.234 0.3 1 211 26 26 THR CG2 C 18.832 0.3 1 212 26 26 THR N N 109.844 0.3 1 213 27 27 ILE H H 8.191 0.020 1 214 27 27 ILE HA H 3.891 0.020 1 215 27 27 ILE HB H 1.701 0.020 1 216 27 27 ILE HG12 H 1.538 0.020 1 217 27 27 ILE HG13 H 1.538 0.020 1 218 27 27 ILE HG2 H 0.786 0.020 1 219 27 27 ILE HD1 H 0.655 0.020 1 220 27 27 ILE CA C 58.360 0.3 1 221 27 27 ILE CB C 35.559 0.3 1 222 27 27 ILE CG1 C 27.310 0.3 1 223 27 27 ILE CG2 C 14.592 0.3 1 224 27 27 ILE CD1 C 10.468 0.3 1 225 27 27 ILE N N 110.289 0.3 1 226 28 28 THR H H 8.265 0.020 1 227 28 28 THR HA H 4.895 0.020 1 228 28 28 THR HB H 4.593 0.020 1 229 28 28 THR HG2 H 1.161 0.020 1 230 28 28 THR CA C 57.787 0.3 1 231 28 28 THR CB C 68.099 0.3 1 232 28 28 THR CG2 C 18.831 0.3 1 233 28 28 THR N N 110.507 0.3 1 234 29 29 THR H H 8.225 0.020 1 235 29 29 THR HA H 3.941 0.020 1 236 29 29 THR HB H 4.146 0.020 1 237 29 29 THR HG2 H 1.065 0.020 1 238 29 29 THR CA C 63.840 0.3 1 239 29 29 THR CB C 65.807 0.3 1 240 29 29 THR CG2 C 18.831 0.3 1 241 29 29 THR N N 112.331 0.3 1 242 30 30 LYS H H 7.559 0.020 1 243 30 30 LYS HA H 3.965 0.020 1 244 30 30 LYS HB2 H 1.669 0.020 1 245 30 30 LYS HB3 H 1.669 0.020 1 246 30 30 LYS HG2 H 1.306 0.020 1 247 30 30 LYS HG3 H 1.306 0.020 1 248 30 30 LYS HD2 H 1.983 0.020 1 249 30 30 LYS HD3 H 1.983 0.020 1 250 30 30 LYS CA C 55.839 0.3 1 251 30 30 LYS CB C 29.372 0.3 1 252 30 30 LYS CG C 21.810 0.3 1 253 30 30 LYS CD C 25.935 0.3 1 254 30 30 LYS N N 118.985 0.3 1 255 31 31 GLU H H 7.431 0.020 1 256 31 31 GLU HA H 3.965 0.020 1 257 31 31 GLU HB2 H 1.898 0.020 1 258 31 31 GLU HB3 H 1.898 0.020 1 259 31 31 GLU HG2 H 2.201 0.020 1 260 31 31 GLU HG3 H 2.201 0.020 1 261 31 31 GLU CA C 57.140 0.3 1 262 31 31 GLU CB C 26.393 0.3 1 263 31 31 GLU CG C 33.841 0.3 1 264 31 31 GLU N N 117.233 0.3 1 265 32 32 LEU H H 7.270 0.020 1 266 32 32 LEU HA H 3.880 0.020 1 267 32 32 LEU HB2 H 1.584 0.020 1 268 32 32 LEU HB3 H 1.584 0.020 1 269 32 32 LEU HG H 1.476 0.020 1 270 32 32 LEU HD1 H 0.654 0.020 1 271 32 32 LEU HD2 H 0.859 0.020 1 272 32 32 LEU CA C 55.520 0.3 1 273 32 32 LEU CB C 39.226 0.3 1 274 32 32 LEU CG C 24.331 0.3 1 275 32 32 LEU CD1 C 21.581 0.3 1 276 32 32 LEU CD2 C 20.321 0.3 1 277 32 32 LEU N N 120.701 0.3 1 278 33 33 GLY H H 8.737 0.020 1 279 33 33 GLY HA2 H 3.699 0.020 2 280 33 33 GLY HA3 H 3.348 0.020 2 281 33 33 GLY CA C 45.642 0.3 1 282 33 33 GLY N N 105.217 0.3 1 283 34 34 THR H H 7.446 0.020 1 284 34 34 THR HA H 3.916 0.020 1 285 34 34 THR HB H 4.157 0.020 1 286 34 34 THR HG2 H 1.077 0.020 1 287 34 34 THR CA C 63.859 0.3 1 288 34 34 THR CB C 65.807 0.3 1 289 34 34 THR CG2 C 18.717 0.3 1 290 34 34 THR N N 118.196 0.3 1 291 35 35 VAL H H 7.889 0.020 1 292 35 35 VAL HA H 3.373 0.020 1 293 35 35 VAL HB H 2.056 0.020 1 294 35 35 VAL HG1 H 0.811 0.020 1 295 35 35 VAL HG2 H 0.448 0.020 1 296 35 35 VAL CA C 64.088 0.3 1 297 35 35 VAL CB C 28.799 0.3 1 298 35 35 VAL CG1 C 20.550 0.3 1 299 35 35 VAL CG2 C 18.029 0.3 1 300 35 35 VAL N N 122.546 0.3 1 301 36 36 MET H H 8.386 0.020 1 302 36 36 MET HA H 3.880 0.020 1 303 36 36 MET HB2 H 1.778 0.020 1 304 36 36 MET HB3 H 1.778 0.020 1 305 36 36 MET HG2 H 2.225 0.020 1 306 36 36 MET HG3 H 2.225 0.020 1 307 36 36 MET CA C 56.870 0.3 1 308 36 36 MET CB C 26.279 0.3 1 309 36 36 MET CG C 33.841 0.3 1 310 36 36 MET N N 118.307 0.3 1 311 37 37 ARG H H 8.451 0.020 1 312 37 37 ARG HA H 3.904 0.020 1 313 37 37 ARG HB2 H 1.776 0.020 1 314 37 37 ARG HB3 H 1.776 0.020 1 315 37 37 ARG HG2 H 1.814 0.020 1 316 37 37 ARG HG3 H 1.814 0.020 1 317 37 37 ARG HD2 H 3.046 0.020 1 318 37 37 ARG HD3 H 3.046 0.020 1 319 37 37 ARG CA C 56.170 0.3 1 320 37 37 ARG CB C 27.310 0.3 1 321 37 37 ARG CG C 25.018 0.3 1 322 37 37 ARG CD C 40.715 0.3 1 323 37 37 ARG N N 119.233 0.3 1 324 38 38 SER H H 8.040 0.020 1 325 38 38 SER HA H 4.176 0.020 1 326 38 38 SER HB2 H 4.098 0.020 1 327 38 38 SER HB3 H 4.098 0.020 1 328 38 38 SER CA C 59.250 0.3 1 329 38 38 SER CB C 67.411 0.3 1 330 38 38 SER N N 118.720 0.3 1 331 39 39 LEU H H 7.263 0.020 1 332 39 39 LEU HA H 4.460 0.020 1 333 39 39 LEU HB2 H 1.741 0.020 1 334 39 39 LEU HB3 H 1.741 0.020 1 335 39 39 LEU HG H 1.524 0.020 1 336 39 39 LEU HD1 H 0.992 0.020 1 337 39 39 LEU CA C 51.330 0.3 1 338 39 39 LEU CB C 40.257 0.3 1 339 39 39 LEU CG C 23.987 0.3 1 340 39 39 LEU CD1 C 20.894 0.3 1 341 39 39 LEU N N 120.896 0.3 1 342 40 40 GLY H H 7.841 0.020 1 343 40 40 GLY HA2 H 4.122 0.020 2 344 40 40 GLY HA3 H 3.687 0.020 2 345 40 40 GLY CA C 42.880 0.3 1 346 40 40 GLY N N 106.917 0.3 1 347 41 41 GLN H H 7.687 0.020 1 348 41 41 GLN HA H 4.243 0.020 1 349 41 41 GLN HB2 H 2.176 0.020 1 350 41 41 GLN HB3 H 2.176 0.020 1 351 41 41 GLN HG2 H 2.696 0.020 1 352 41 41 GLN HG3 H 2.696 0.020 1 353 41 41 GLN CA C 52.631 0.3 1 354 41 41 GLN CB C 30.747 0.3 1 355 41 41 GLN CG C 35.330 0.3 1 356 41 41 GLN N N 117.171 0.3 1 357 42 42 ASN H H 8.601 0.020 1 358 42 42 ASN HA H 5.016 0.020 1 359 42 42 ASN HB2 H 2.611 0.020 2 360 42 42 ASN HB3 H 2.370 0.020 2 361 42 42 ASN CA C 48.640 0.3 1 362 42 42 ASN CB C 36.591 0.3 1 363 42 42 ASN N N 116.423 0.3 1 364 44 44 THR H H 8.711 0.020 1 365 44 44 THR HA H 4.279 0.020 1 366 44 44 THR HB H 4.638 0.020 1 367 44 44 THR HG2 H 1.186 0.020 1 368 44 44 THR CA C 57.640 0.3 1 369 44 44 THR CB C 68.328 0.3 1 370 44 44 THR CG2 C 18.831 0.3 1 371 44 44 THR N N 113.033 0.3 1 372 45 45 GLU H H 8.781 0.020 1 373 45 45 GLU HA H 3.892 0.020 1 374 45 45 GLU HB2 H 1.886 0.020 1 375 45 45 GLU HB3 H 1.886 0.020 1 376 45 45 GLU HG2 H 2.225 0.020 1 377 45 45 GLU HG3 H 2.225 0.020 1 378 45 45 GLU CA C 56.756 0.3 1 379 45 45 GLU CB C 26.393 0.3 1 380 45 45 GLU CG C 33.726 0.3 1 381 45 45 GLU N N 120.233 0.3 1 382 46 46 ALA H H 8.251 0.020 1 383 46 46 ALA HA H 3.868 0.020 1 384 46 46 ALA HB H 1.255 0.020 1 385 46 46 ALA CA C 52.310 0.3 1 386 46 46 ALA CB C 15.394 0.3 1 387 46 46 ALA N N 120.833 0.3 1 388 47 47 GLU H H 7.668 0.020 1 389 47 47 GLU HA H 3.965 0.020 1 390 47 47 GLU HB2 H 1.923 0.020 1 391 47 47 GLU HB3 H 1.923 0.020 1 392 47 47 GLU HG2 H 2.225 0.020 1 393 47 47 GLU HG3 H 2.225 0.020 1 394 47 47 GLU CA C 56.641 0.3 1 395 47 47 GLU CB C 26.623 0.3 1 396 47 47 GLU CG C 33.841 0.3 1 397 47 47 GLU N N 118.672 0.3 1 398 48 48 LEU H H 8.244 0.020 1 399 48 48 LEU HA H 3.892 0.020 1 400 48 48 LEU HB2 H 1.633 0.020 1 401 48 48 LEU HB3 H 1.633 0.020 1 402 48 48 LEU HG H 1.500 0.020 1 403 48 48 LEU HD1 H 0.678 0.020 1 404 48 48 LEU HD2 H 0.896 0.020 1 405 48 48 LEU CA C 55.610 0.3 1 406 48 48 LEU CB C 39.340 0.3 1 407 48 48 LEU CG C 24.216 0.3 1 408 48 48 LEU CD1 C 21.696 0.3 1 409 48 48 LEU CD2 C 20.665 0.3 1 410 48 48 LEU N N 119.645 0.3 1 411 49 49 GLN H H 7.980 0.020 1 412 49 49 GLN HA H 3.892 0.020 1 413 49 49 GLN HB2 H 1.911 0.020 1 414 49 49 GLN HB3 H 1.911 0.020 1 415 49 49 GLN HG2 H 2.225 0.020 1 416 49 49 GLN HG3 H 2.225 0.020 1 417 49 49 GLN CA C 56.756 0.3 1 418 49 49 GLN CB C 26.508 0.3 1 419 49 49 GLN CG C 33.841 0.3 1 420 49 49 GLN N N 117.446 0.3 1 421 50 50 ASP H H 7.761 0.020 1 422 50 50 ASP HA H 4.267 0.020 1 423 50 50 ASP HB2 H 2.611 0.020 1 424 50 50 ASP HB3 H 2.611 0.020 1 425 50 50 ASP CA C 54.700 0.3 1 426 50 50 ASP CB C 37.622 0.3 1 427 50 50 ASP N N 118.733 0.3 1 428 51 51 MET H H 7.900 0.020 1 429 51 51 MET HA H 3.892 0.020 1 430 51 51 MET HB2 H 1.681 0.020 1 431 51 51 MET HB3 H 1.681 0.020 1 432 51 51 MET CA C 56.560 0.3 1 433 51 51 MET CB C 29.601 0.3 1 434 51 51 MET N N 118.996 0.3 1 435 52 52 ILE H H 8.261 0.020 1 436 52 52 ILE HA H 3.348 0.020 1 437 52 52 ILE HB H 1.705 0.020 1 438 52 52 ILE HG12 H 0.763 0.020 1 439 52 52 ILE HG13 H 0.666 0.020 2 440 52 52 ILE HG2 H 0.763 0.020 1 441 52 52 ILE HD1 H 0.642 0.020 1 442 52 52 ILE CA C 62.484 0.3 1 443 52 52 ILE CB C 35.330 0.3 1 444 52 52 ILE CG1 C 27.539 0.3 1 445 52 52 ILE CG2 C 14.478 0.3 1 446 52 52 ILE CD1 C 10.582 0.3 1 447 52 52 ILE N N 118.833 0.3 1 448 53 53 ASN H H 8.186 0.020 1 449 53 53 ASN HA H 4.243 0.020 1 450 53 53 ASN HB2 H 2.684 0.020 1 451 53 53 ASN HB3 H 2.684 0.020 1 452 53 53 ASN CA C 53.090 0.3 1 453 53 53 ASN CB C 35.330 0.3 1 454 53 53 ASN N N 117.296 0.3 1 455 54 54 GLU H H 7.501 0.020 1 456 54 54 GLU HA H 3.965 0.020 1 457 54 54 GLU HB2 H 1.983 0.020 1 458 54 54 GLU HB3 H 1.983 0.020 1 459 54 54 GLU HG2 H 2.213 0.020 1 460 54 54 GLU HG3 H 2.213 0.020 1 461 54 54 GLU CA C 56.412 0.3 1 462 54 54 GLU CB C 26.508 0.3 1 463 54 54 GLU CG C 33.612 0.3 1 464 54 54 GLU N N 117.133 0.3 1 465 55 55 VAL H H 7.575 0.020 1 466 55 55 VAL HA H 4.194 0.020 1 467 55 55 VAL HB H 2.128 0.020 1 468 55 55 VAL HG1 H 0.811 0.020 1 469 55 55 VAL HG2 H 0.811 0.020 1 470 55 55 VAL CA C 59.505 0.3 1 471 55 55 VAL CB C 30.174 0.3 1 472 55 55 VAL CG1 C 18.717 0.3 1 473 55 55 VAL N N 112.928 0.3 1 474 56 56 ASP H H 8.401 0.020 1 475 56 56 ASP HA H 4.388 0.020 1 476 56 56 ASP HB2 H 2.938 0.020 2 477 56 56 ASP HB3 H 2.527 0.020 2 478 56 56 ASP CA C 50.990 0.3 1 479 56 56 ASP CB C 36.820 0.3 1 480 56 56 ASP N N 121.771 0.3 1 481 57 57 ALA H H 8.097 0.020 1 482 57 57 ALA HA H 4.001 0.020 1 483 57 57 ALA HB H 1.343 0.020 1 484 57 57 ALA CA C 52.402 0.3 1 485 57 57 ALA CB C 15.280 0.3 1 486 57 57 ALA N N 124.771 0.3 1 487 58 58 ASP H H 8.376 0.020 1 488 58 58 ASP HA H 4.400 0.020 1 489 58 58 ASP HB2 H 2.926 0.020 2 490 58 58 ASP HB3 H 2.515 0.020 2 491 58 58 ASP CA C 50.798 0.3 1 492 58 58 ASP CB C 36.934 0.3 1 493 58 58 ASP N N 114.518 0.3 1 494 59 59 GLY H H 7.827 0.020 1 495 59 59 GLY HA2 H 3.759 0.020 1 496 59 59 GLY HA3 H 3.759 0.020 1 497 59 59 GLY CA C 44.490 0.3 1 498 59 59 GLY N N 108.798 0.3 1 499 60 60 ASN H H 9.253 0.020 1 500 60 60 ASN HA H 4.688 0.020 1 501 60 60 ASN HB2 H 2.623 0.020 1 502 60 60 ASN HB3 H 2.623 0.020 1 503 60 60 ASN CA C 51.943 0.3 1 504 60 60 ASN CB C 38.424 0.3 1 505 60 60 ASN N N 119.696 0.3 1 506 61 61 GLY H H 10.004 0.020 1 507 61 61 GLY HA2 H 4.110 0.020 2 508 61 61 GLY HA3 H 3.687 0.020 2 509 61 61 GLY CA C 42.870 0.3 1 510 61 61 GLY N N 110.108 0.3 1 511 62 62 THR H H 7.481 0.020 1 512 62 62 THR HA H 4.629 0.020 1 513 62 62 THR HB H 4.098 0.020 1 514 62 62 THR HG2 H 1.065 0.020 1 515 62 62 THR CA C 59.162 0.3 1 516 62 62 THR CB C 67.526 0.3 1 517 62 62 THR CG2 C 18.602 0.3 1 518 62 62 THR N N 110.533 0.3 1 519 63 63 ILE H H 8.820 0.020 1 520 63 63 ILE HA H 3.783 0.020 1 521 63 63 ILE HB H 1.838 0.020 1 522 63 63 ILE HG12 H 1.548 0.020 1 523 63 63 ILE HG13 H 1.548 0.020 1 524 63 63 ILE HG2 H 0.763 0.020 1 525 63 63 ILE HD1 H 0.726 0.020 1 526 63 63 ILE CA C 60.537 0.3 1 527 63 63 ILE CB C 36.018 0.3 1 528 63 63 ILE CG1 C 24.904 0.3 1 529 63 63 ILE CG2 C 14.478 0.3 1 530 63 63 ILE CD1 C 9.780 0.3 1 531 63 63 ILE N N 118.533 0.3 1 532 64 64 ASP H H 8.380 0.020 1 533 64 64 ASP HA H 4.327 0.020 1 534 64 64 ASP HB2 H 2.515 0.020 1 535 64 64 ASP HB3 H 2.515 0.020 1 536 64 64 ASP CA C 51.027 0.3 1 537 64 64 ASP CB C 37.278 0.3 1 538 64 64 ASP N N 122.928 0.3 1 539 65 65 PHE H H 8.559 0.020 1 540 65 65 PHE HA H 3.880 0.020 1 541 65 65 PHE HB2 H 2.200 0.020 1 542 65 65 PHE HB3 H 2.200 0.020 1 543 65 65 PHE CA C 56.870 0.3 1 544 65 65 PHE CB C 33.497 0.3 1 545 65 65 PHE N N 118.559 0.3 1 546 67 67 GLU H H 7.995 0.020 1 547 67 67 GLU HA H 3.904 0.020 1 548 67 67 GLU HB2 H 1.902 0.020 1 549 67 67 GLU HB3 H 1.902 0.020 1 550 67 67 GLU HG2 H 2.213 0.020 1 551 67 67 GLU HG3 H 2.213 0.020 1 552 67 67 GLU CA C 56.870 0.3 1 553 67 67 GLU CB C 26.623 0.3 1 554 67 67 GLU CG C 33.955 0.3 1 555 67 67 GLU N N 117.546 0.3 1 556 68 68 PHE H H 8.377 0.020 1 557 68 68 PHE HA H 3.904 0.020 1 558 68 68 PHE HB2 H 2.950 0.020 1 559 68 68 PHE HB3 H 2.950 0.020 1 560 68 68 PHE CA C 59.047 0.3 1 561 68 68 PHE CB C 36.934 0.3 1 562 68 68 PHE N N 122.032 0.3 1 563 69 69 LEU H H 8.393 0.020 1 564 69 69 LEU HA H 3.179 0.020 1 565 69 69 LEU HB2 H 1.270 0.020 2 566 69 69 LEU HB3 H 1.065 0.020 2 567 69 69 LEU HG H 0.775 0.020 1 568 69 69 LEU HD1 H 0.569 0.020 1 569 69 69 LEU CA C 55.158 0.3 1 570 69 69 LEU CB C 38.195 0.3 1 571 69 69 LEU CG C 22.727 0.3 1 572 69 69 LEU CD1 C 21.238 0.3 1 573 69 69 LEU CD2 C 22.727 0.3 1 574 69 69 LEU N N 118.488 0.3 1 575 70 70 THR H H 7.658 0.020 1 576 70 70 THR HA H 3.638 0.020 1 577 70 70 THR HB H 4.122 0.020 1 578 70 70 THR HG2 H 1.065 0.020 1 579 70 70 THR CA C 63.630 0.3 1 580 70 70 THR CB C 65.578 0.3 1 581 70 70 THR CG2 C 18.946 0.3 1 582 70 70 THR N N 115.208 0.3 1 583 71 71 MET H H 7.653 0.020 1 584 71 71 MET HA H 3.892 0.020 1 585 71 71 MET HB2 H 1.693 0.020 1 586 71 71 MET HB3 H 1.693 0.020 1 587 71 71 MET HG2 H 2.249 0.020 1 588 71 71 MET HG3 H 2.249 0.020 1 589 71 71 MET CA C 56.303 0.3 1 590 71 71 MET CB C 29.831 0.3 1 591 71 71 MET CG C 29.487 0.3 1 592 71 71 MET N N 121.221 0.3 1 593 72 72 MET H H 7.956 0.020 1 594 72 72 MET HA H 3.892 0.020 1 595 72 72 MET HB2 H 1.753 0.020 1 596 72 72 MET HB3 H 1.753 0.020 1 597 72 72 MET HG2 H 2.056 0.020 1 598 72 72 MET HG3 H 2.056 0.020 1 599 72 72 MET CA C 53.777 0.3 1 600 72 72 MET CB C 29.029 0.3 1 601 72 72 MET CG C 28.799 0.3 1 602 72 72 MET N N 117.459 0.3 1 603 73 73 ALA H H 8.230 0.020 1 604 73 73 ALA HA H 3.868 0.020 1 605 73 73 ALA HB H 1.258 0.020 1 606 73 73 ALA CA C 52.402 0.3 1 607 73 73 ALA CB C 15.280 0.3 1 608 73 73 ALA N N 120.856 0.3 1 609 74 74 ARG H H 7.409 0.020 1 610 74 74 ARG HA H 3.892 0.020 1 611 74 74 ARG HB2 H 1.766 0.020 1 612 74 74 ARG HB3 H 1.766 0.020 1 613 74 74 ARG HG2 H 1.729 0.020 1 614 74 74 ARG HG3 H 1.729 0.020 1 615 74 74 ARG HD2 H 3.034 0.020 1 616 74 74 ARG HD3 H 3.034 0.020 1 617 74 74 ARG CA C 56.297 0.3 1 618 74 74 ARG CB C 27.997 0.3 1 619 74 74 ARG CG C 25.591 0.3 1 620 74 74 ARG CD C 40.830 0.3 1 621 74 74 ARG N N 116.530 0.3 1 622 75 75 LYS H H 7.657 0.020 1 623 75 75 LYS HA H 3.965 0.020 1 624 75 75 LYS HB2 H 1.524 0.020 1 625 75 75 LYS HB3 H 1.524 0.020 1 626 75 75 LYS HG2 H 1.306 0.020 1 627 75 75 LYS HG3 H 1.306 0.020 1 628 75 75 LYS HD2 H 1.669 0.020 1 629 75 75 LYS HD3 H 1.669 0.020 1 630 75 75 LYS CA C 55.495 0.3 1 631 75 75 LYS CB C 26.279 0.3 1 632 75 75 LYS CG C 22.040 0.3 1 633 75 75 LYS CD C 30.289 0.3 1 634 75 75 LYS CE C 39.455 0.3 1 635 75 75 LYS N N 118.008 0.3 1 636 76 76 MET H H 7.883 0.020 1 637 76 76 MET HA H 4.146 0.020 1 638 76 76 MET HB2 H 2.043 0.020 1 639 76 76 MET HB3 H 2.043 0.020 1 640 76 76 MET HG2 H 2.478 0.020 1 641 76 76 MET HG3 H 2.478 0.020 1 642 76 76 MET CA C 53.947 0.3 1 643 76 76 MET CB C 29.487 0.3 1 644 76 76 MET CG C 30.060 0.3 1 645 76 76 MET N N 117.646 0.3 1 646 77 77 LYS H H 7.658 0.020 1 647 77 77 LYS HA H 3.941 0.020 1 648 77 77 LYS HB2 H 1.790 0.020 1 649 77 77 LYS HB3 H 1.790 0.020 1 650 77 77 LYS HG2 H 1.923 0.020 1 651 77 77 LYS HG3 H 1.923 0.020 1 652 77 77 LYS HD2 H 2.201 0.020 1 653 77 77 LYS HD3 H 2.201 0.020 1 654 77 77 LYS CA C 56.526 0.3 1 655 77 77 LYS CB C 27.425 0.3 1 656 77 77 LYS CG C 26.279 0.3 1 657 77 77 LYS CD C 33.497 0.3 1 658 77 77 LYS CE C 40.830 0.3 1 659 77 77 LYS N N 120.334 0.3 1 660 78 78 ASP H H 8.212 0.020 1 661 78 78 ASP HA H 4.194 0.020 1 662 78 78 ASP HB2 H 1.741 0.020 1 663 78 78 ASP HB3 H 1.741 0.020 1 664 78 78 ASP CA C 52.516 0.3 1 665 78 78 ASP CB C 40.028 0.3 1 666 78 78 ASP N N 121.733 0.3 1 667 79 79 THR H H 8.048 0.020 1 668 79 79 THR HA H 4.170 0.020 1 669 79 79 THR HB H 4.146 0.020 1 670 79 79 THR HG2 H 1.053 0.020 1 671 79 79 THR CA C 59.391 0.3 1 672 79 79 THR CB C 67.067 0.3 1 673 79 79 THR CG2 C 18.717 0.3 1 674 79 79 THR N N 114.651 0.3 1 675 80 80 ASP H H 8.432 0.020 1 676 80 80 ASP HA H 4.363 0.020 1 677 80 80 ASP HB2 H 2.515 0.020 1 678 80 80 ASP HB3 H 2.515 0.020 1 679 80 80 ASP CA C 50.850 0.3 1 680 80 80 ASP CB C 36.705 0.3 1 681 80 80 ASP N N 122.484 0.3 1 682 81 81 SER H H 8.403 0.020 1 683 81 81 SER HA H 4.267 0.020 1 684 81 81 SER HB2 H 3.904 0.020 1 685 81 81 SER HB3 H 3.904 0.020 1 686 81 81 SER CA C 56.870 0.3 1 687 81 81 SER CB C 60.884 0.3 1 688 81 81 SER N N 117.135 0.3 1 689 82 82 GLU H H 8.443 0.020 1 690 82 82 GLU HA H 3.883 0.020 1 691 82 82 GLU HB2 H 1.850 0.020 1 692 82 82 GLU HG2 H 2.213 0.020 1 693 82 82 GLU CA C 56.707 0.3 1 694 82 82 GLU CB C 29.831 0.3 1 695 82 82 GLU CG C 33.468 0.3 1 696 82 82 GLU N N 121.723 0.3 1 697 83 83 GLU H H 8.118 0.020 1 698 83 83 GLU HA H 3.883 0.020 1 699 83 83 GLU HB2 H 1.669 0.020 1 700 83 83 GLU HB3 H 1.669 0.020 1 701 83 83 GLU HG2 H 2.219 0.020 1 702 83 83 GLU HG3 H 2.219 0.020 1 703 83 83 GLU CA C 56.606 0.3 1 704 83 83 GLU CB C 29.364 0.3 1 705 83 83 GLU CG C 33.582 0.3 1 706 83 83 GLU N N 119.259 0.3 1 707 84 84 GLU H H 8.212 0.020 1 708 84 84 GLU HA H 3.871 0.020 1 709 84 84 GLU HB2 H 1.983 0.020 1 710 84 84 GLU HB3 H 1.983 0.020 1 711 84 84 GLU HG2 H 2.226 0.020 1 712 84 84 GLU HG3 H 2.226 0.020 1 713 84 84 GLU CA C 56.606 0.3 1 714 84 84 GLU CB C 25.817 0.3 1 715 84 84 GLU CG C 33.470 0.3 1 716 84 84 GLU N N 118.060 0.3 1 717 85 85 ILE H H 7.964 0.020 1 718 85 85 ILE HA H 3.678 0.020 1 719 85 85 ILE HB H 1.705 0.020 1 720 85 85 ILE HG12 H 0.654 0.020 1 721 85 85 ILE HG13 H 0.654 0.020 1 722 85 85 ILE HG2 H 0.992 0.020 1 723 85 85 ILE HD1 H 0.642 0.020 1 724 85 85 ILE CA C 62.484 0.3 1 725 85 85 ILE CB C 35.445 0.3 1 726 85 85 ILE CG1 C 26.898 0.3 1 727 85 85 ILE CG2 C 16.092 0.3 1 728 85 85 ILE CD1 C 10.212 0.3 1 729 85 85 ILE N N 120.736 0.3 1 730 86 86 ARG H H 8.351 0.020 1 731 86 86 ARG HA H 3.989 0.020 1 732 86 86 ARG HB2 H 1.935 0.020 1 733 86 86 ARG HB3 H 1.935 0.020 1 734 86 86 ARG HG2 H 1.512 0.020 1 735 86 86 ARG HG3 H 1.512 0.020 1 736 86 86 ARG HD2 H 2.841 0.020 1 737 86 86 ARG HD3 H 2.841 0.020 1 738 86 86 ARG CA C 56.985 0.3 1 739 86 86 ARG CB C 26.856 0.3 1 740 86 86 ARG CG C 24.690 0.3 1 741 86 86 ARG CD C 40.536 0.3 1 742 86 86 ARG N N 121.452 0.3 1 743 87 87 GLU H H 8.238 0.020 1 744 87 87 GLU HA H 3.861 0.020 1 745 87 87 GLU HB2 H 1.890 0.020 1 746 87 87 GLU HB3 H 1.890 0.020 1 747 87 87 GLU HG2 H 2.213 0.020 1 748 87 87 GLU HG3 H 2.213 0.020 1 749 87 87 GLU CA C 56.606 0.3 1 750 87 87 GLU CB C 25.817 0.3 1 751 87 87 GLU CG C 33.698 0.3 1 752 87 87 GLU N N 118.288 0.3 1 753 88 88 ALA H H 7.960 0.020 1 754 88 88 ALA HA H 4.013 0.020 1 755 88 88 ALA HB H 1.657 0.020 1 756 88 88 ALA CA C 52.263 0.3 1 757 88 88 ALA CB C 15.080 0.3 1 758 88 88 ALA N N 120.408 0.3 1 759 89 89 PHE H H 8.498 0.020 1 760 89 89 PHE HA H 3.058 0.020 1 761 89 89 PHE HB2 H 2.732 0.020 1 762 89 89 PHE HB3 H 2.732 0.020 1 763 89 89 PHE HD1 H 6.478 0.020 1 764 89 89 PHE HD2 H 6.478 0.020 1 765 89 89 PHE HE1 H 7.054 0.020 1 766 89 89 PHE HE2 H 7.054 0.020 1 767 89 89 PHE CA C 59.703 0.3 1 768 89 89 PHE CB C 36.774 0.3 1 769 89 89 PHE N N 118.123 0.3 1 770 90 90 ARG H H 7.860 0.020 1 771 90 90 ARG HA H 3.892 0.020 1 772 90 90 ARG HB2 H 1.790 0.020 1 773 90 90 ARG HB3 H 1.790 0.020 1 774 90 90 ARG HG2 H 1.995 0.020 1 775 90 90 ARG HG3 H 1.995 0.020 1 776 90 90 ARG HD2 H 3.046 0.020 1 777 90 90 ARG HD3 H 3.046 0.020 1 778 90 90 ARG CA C 56.168 0.3 1 779 90 90 ARG CB C 27.654 0.3 1 780 90 90 ARG CG C 25.716 0.3 1 781 90 90 ARG CD C 40.764 0.3 1 782 90 90 ARG N N 116.002 0.3 1 783 91 91 VAL H H 7.300 0.020 1 784 91 91 VAL HA H 3.243 0.020 1 785 91 91 VAL HB H 1.901 0.020 1 786 91 91 VAL HG1 H 0.376 0.020 1 787 91 91 VAL HG2 H 0.835 0.020 1 788 91 91 VAL CA C 63.357 0.3 1 789 91 91 VAL CB C 28.444 0.3 1 790 91 91 VAL CG1 C 18.164 0.3 1 791 91 91 VAL CG2 C 19.877 0.3 1 792 91 91 VAL N N 118.008 0.3 1 793 92 92 PHE H H 6.805 0.020 1 794 92 92 PHE HA H 3.967 0.020 1 795 92 92 PHE HB2 H 2.478 0.020 1 796 92 92 PHE HB3 H 2.478 0.020 1 797 92 92 PHE HD1 H 6.373 0.020 1 798 92 92 PHE HD2 H 6.373 0.020 1 799 92 92 PHE CA C 57.558 0.3 1 800 92 92 PHE CB C 38.838 0.3 1 801 92 92 PHE N N 113.024 0.3 1 802 93 93 ASP H H 8.018 0.020 1 803 93 93 ASP HA H 4.496 0.020 1 804 93 93 ASP HB2 H 2.517 0.020 1 805 93 93 ASP HB3 H 2.517 0.020 1 806 93 93 ASP CA C 49.525 0.3 1 807 93 93 ASP CB C 35.788 0.3 1 808 93 93 ASP N N 116.393 0.3 1 809 94 94 LYS H H 7.721 0.020 1 810 94 94 LYS HA H 3.892 0.020 1 811 94 94 LYS HB2 H 1.667 0.020 1 812 94 94 LYS HB3 H 1.667 0.020 1 813 94 94 LYS HG2 H 1.524 0.020 1 814 94 94 LYS HG3 H 1.524 0.020 1 815 94 94 LYS HD2 H 1.790 0.020 1 816 94 94 LYS HD3 H 1.790 0.020 1 817 94 94 LYS HE2 H 3.034 0.020 1 818 94 94 LYS HE3 H 3.034 0.020 1 819 94 94 LYS CA C 56.183 0.3 1 820 94 94 LYS CB C 29.945 0.3 1 821 94 94 LYS CG C 25.246 0.3 1 822 94 94 LYS CD C 27.644 0.3 1 823 94 94 LYS CE C 40.944 0.3 1 824 94 94 LYS N N 125.158 0.3 1 825 95 95 ASP H H 8.156 0.020 1 826 95 95 ASP HA H 4.415 0.020 1 827 95 95 ASP HB2 H 2.924 0.020 1 828 95 95 ASP HB3 H 2.498 0.020 2 829 95 95 ASP CA C 50.683 0.3 1 830 95 95 ASP CB C 36.774 0.3 1 831 95 95 ASP N N 113.893 0.3 1 832 96 96 GLY H H 7.717 0.020 1 833 96 96 GLY HA2 H 3.711 0.020 1 834 96 96 GLY HA3 H 3.711 0.020 1 835 96 96 GLY CA C 44.344 0.3 1 836 96 96 GLY N N 108.799 0.3 1 837 97 97 ASN H H 8.312 0.020 1 838 97 97 ASN HA H 4.500 0.020 1 839 97 97 ASN HB2 H 2.527 0.020 1 840 97 97 ASN HB3 H 2.527 0.020 1 841 97 97 ASN CA C 49.916 0.3 1 842 97 97 ASN CB C 35.183 0.3 1 843 97 97 ASN N N 119.381 0.3 1 844 98 98 GLY H H 10.555 0.020 1 845 98 98 GLY HA2 H 3.339 0.020 1 846 98 98 GLY HA3 H 3.972 0.020 2 847 98 98 GLY CA C 42.434 0.3 1 848 98 98 GLY N N 112.330 0.3 1 849 99 99 TYR H H 7.650 0.020 1 850 99 99 TYR HA H 4.871 0.020 1 851 99 99 TYR HB2 H 2.474 0.020 1 852 99 99 TYR HB3 H 2.474 0.020 1 853 99 99 TYR HD1 H 6.736 0.020 1 854 99 99 TYR HD2 H 6.736 0.020 1 855 99 99 TYR CA C 53.582 0.3 1 856 99 99 TYR CB C 39.981 0.3 1 857 99 99 TYR N N 116.075 0.3 1 858 100 100 ILE H H 10.037 0.020 1 859 100 100 ILE HA H 4.493 0.020 1 860 100 100 ILE HB H 1.705 0.020 1 861 100 100 ILE HG12 H 1.245 0.020 1 862 100 100 ILE HG13 H 1.245 0.020 1 863 100 100 ILE HG2 H 0.774 0.020 1 864 100 100 ILE HD1 H 0.669 0.020 1 865 100 100 ILE CA C 58.616 0.3 1 866 100 100 ILE CB C 35.903 0.3 1 867 100 100 ILE CG1 C 24.234 0.3 1 868 100 100 ILE CG2 C 14.443 0.3 1 869 100 100 ILE CD1 C 10.582 0.3 1 870 100 100 ILE N N 126.834 0.3 1 871 101 101 SER H H 8.904 0.020 1 872 101 101 SER HA H 4.738 0.020 1 873 101 101 SER HB2 H 3.818 0.020 1 874 101 101 SER HB3 H 3.818 0.020 1 875 101 101 SER CA C 52.897 0.3 1 876 101 101 SER CB C 64.134 0.3 1 877 101 101 SER N N 123.486 0.3 1 878 102 102 ALA H H 9.246 0.020 1 879 102 102 ALA HA H 3.747 0.020 1 880 102 102 ALA HB H 1.331 0.020 1 881 102 102 ALA CA C 53.093 0.3 1 882 102 102 ALA CB C 15.114 0.3 1 883 102 102 ALA N N 122.796 0.3 1 884 103 103 ALA H H 8.214 0.020 1 885 103 103 ALA HA H 3.861 0.020 1 886 103 103 ALA HB H 1.262 0.020 1 887 103 103 ALA CA C 52.409 0.3 1 888 103 103 ALA CB C 15.456 0.3 1 889 103 103 ALA N N 118.362 0.3 1 890 104 104 GLU H H 7.864 0.020 1 891 104 104 GLU HA H 3.904 0.020 1 892 104 104 GLU HB2 H 1.917 0.020 1 893 104 104 GLU HB3 H 1.917 0.020 1 894 104 104 GLU HG2 H 2.225 0.020 1 895 104 104 GLU HG3 H 2.225 0.020 1 896 104 104 GLU CA C 56.563 0.3 1 897 104 104 GLU CB C 26.400 0.3 1 898 104 104 GLU CG C 33.582 0.3 1 899 104 104 GLU N N 120.187 0.3 1 900 105 105 LEU H H 8.341 0.020 1 901 105 105 LEU HA H 3.892 0.020 1 902 105 105 LEU HB2 H 1.743 0.020 1 903 105 105 LEU HB3 H 1.743 0.020 1 904 105 105 LEU HG H 1.488 0.020 1 905 105 105 LEU HD1 H 0.666 0.020 1 906 105 105 LEU HD2 H 0.896 0.020 1 907 105 105 LEU CA C 55.732 0.3 1 908 105 105 LEU CB C 39.340 0.3 1 909 105 105 LEU CG C 24.102 0.3 1 910 105 105 LEU CD1 C 21.696 0.3 1 911 105 105 LEU CD2 C 20.321 0.3 1 912 105 105 LEU N N 121.050 0.3 1 913 106 106 ARG H H 8.852 0.020 1 914 106 106 ARG HA H 3.904 0.020 1 915 106 106 ARG HB2 H 1.686 0.020 1 916 106 106 ARG HB3 H 1.686 0.020 1 917 106 106 ARG HG2 H 1.524 0.020 1 918 106 106 ARG HG3 H 1.524 0.020 1 919 106 106 ARG HD2 H 2.636 0.020 1 920 106 106 ARG HD3 H 2.853 0.020 2 921 106 106 ARG CA C 55.724 0.3 1 922 106 106 ARG CB C 29.945 0.3 1 923 106 106 ARG CG C 25.944 0.3 1 924 106 106 ARG CD C 39.054 0.3 1 925 106 106 ARG N N 118.494 0.3 1 926 107 107 HIS H H 8.045 0.020 1 927 107 107 HIS HA H 3.876 0.020 1 928 107 107 HIS HB2 H 1.778 0.020 1 929 107 107 HIS HB3 H 1.778 0.020 1 930 107 107 HIS CA C 56.807 0.3 1 931 107 107 HIS CB C 27.198 0.3 1 932 107 107 HIS N N 118.921 0.3 1 933 108 108 VAL H H 7.766 0.020 1 934 108 108 VAL HA H 3.385 0.020 1 935 108 108 VAL HB H 2.068 0.020 1 936 108 108 VAL HG1 H 0.436 0.020 1 937 108 108 VAL HG2 H 0.835 0.020 1 938 108 108 VAL CA C 64.285 0.3 1 939 108 108 VAL CB C 28.908 0.3 1 940 108 108 VAL CG1 C 18.078 0.3 1 941 108 108 VAL CG2 C 20.700 0.3 1 942 108 108 VAL N N 118.991 0.3 1 943 109 109 MET H H 8.333 0.020 1 944 109 109 MET HA H 4.139 0.020 1 945 109 109 MET HB2 H 1.681 0.020 1 946 109 109 MET HB3 H 1.681 0.020 1 947 109 109 MET HG2 H 2.038 0.020 1 948 109 109 MET HG3 H 2.038 0.020 1 949 109 109 MET CA C 54.461 0.3 1 950 109 109 MET CB C 29.706 0.3 1 951 109 109 MET CG C 29.706 0.3 1 952 109 109 MET N N 115.789 0.3 1 953 110 110 THR H H 8.603 0.020 1 954 110 110 THR HA H 3.935 0.020 1 955 110 110 THR HB H 4.168 0.020 1 956 110 110 THR HG2 H 1.080 0.020 1 957 110 110 THR CA C 63.845 0.3 1 958 110 110 THR CB C 66.072 0.3 1 959 110 110 THR CG2 C 18.876 0.3 1 960 110 110 THR N N 116.700 0.3 1 961 111 111 ASN H H 7.991 0.020 1 962 111 111 ASN HA H 4.242 0.020 1 963 111 111 ASN HB2 H 2.689 0.020 1 964 111 111 ASN HB3 H 2.815 0.020 2 965 111 111 ASN CA C 53.093 0.3 1 966 111 111 ASN CB C 35.292 0.3 1 967 111 111 ASN N N 123.354 0.3 1 968 112 112 LEU H H 7.754 0.020 1 969 112 112 LEU HA H 4.182 0.020 1 970 112 112 LEU HB2 H 1.750 0.020 1 971 112 112 LEU HB3 H 1.750 0.020 1 972 112 112 LEU HG H 1.669 0.020 1 973 112 112 LEU HD1 H 0.666 0.020 1 974 112 112 LEU HD2 H 0.666 0.020 1 975 112 112 LEU CA C 52.653 0.3 1 976 112 112 LEU CB C 39.738 0.3 1 977 112 112 LEU CG C 23.094 0.3 1 978 112 112 LEU CD1 C 20.244 0.3 1 979 112 112 LEU N N 118.291 0.3 1 980 113 113 GLY H H 7.778 0.020 1 981 113 113 GLY HA2 H 4.124 0.020 1 982 113 113 GLY HA3 H 4.124 0.020 2 983 113 113 GLY CA C 42.536 0.3 1 984 113 113 GLY N N 106.894 0.3 1 985 114 114 GLU H H 7.957 0.020 1 986 114 114 GLU HA H 4.267 0.020 1 987 114 114 GLU HB2 H 1.518 0.020 1 988 114 114 GLU HB3 H 1.518 0.020 1 989 114 114 GLU HG2 H 2.188 0.020 1 990 114 114 GLU HG3 H 2.188 0.020 1 991 114 114 GLU CA C 52.067 0.3 1 992 114 114 GLU CB C 26.616 0.3 1 993 114 114 GLU CG C 30.174 0.3 1 994 114 114 GLU N N 119.776 0.3 1 995 115 115 LYS H H 8.591 0.020 1 996 115 115 LYS HA H 4.255 0.020 1 997 115 115 LYS HB2 H 1.548 0.020 1 998 115 115 LYS HB3 H 1.548 0.020 1 999 115 115 LYS HG2 H 1.512 0.020 1 1000 115 115 LYS HD2 H 1.246 0.020 1 1001 115 115 LYS HD3 H 1.246 0.020 1 1002 115 115 LYS CA C 52.848 0.3 1 1003 115 115 LYS CB C 30.518 0.3 1 1004 115 115 LYS CG C 26.502 0.3 1 1005 115 115 LYS CD C 21.933 0.3 1 1006 115 115 LYS N N 124.429 0.3 1 1007 116 116 LEU H H 8.066 0.020 1 1008 116 116 LEU HA H 4.690 0.020 1 1009 116 116 LEU HB2 H 1.343 0.020 1 1010 116 116 LEU HB3 H 1.343 0.020 1 1011 116 116 LEU HG H 1.512 0.020 1 1012 116 116 LEU HD1 H 0.663 0.020 1 1013 116 116 LEU CA C 51.089 0.3 1 1014 116 116 LEU CB C 42.588 0.3 1 1015 116 116 LEU CG C 24.804 0.3 1 1016 116 116 LEU CD1 C 21.384 0.3 1 1017 116 116 LEU N N 124.724 0.3 1 1018 117 117 THR H H 9.165 0.020 1 1019 117 117 THR HA H 4.302 0.020 1 1020 117 117 THR HB H 4.647 0.020 1 1021 117 117 THR HG2 H 1.153 0.020 1 1022 117 117 THR CA C 57.834 0.3 1 1023 117 117 THR CB C 68.580 0.3 1 1024 117 117 THR CG2 C 18.990 0.3 1 1025 117 117 THR N N 113.912 0.3 1 1026 118 118 ASP H H 8.860 0.020 1 1027 118 118 ASP HA H 4.061 0.020 1 1028 118 118 ASP HB2 H 2.604 0.020 1 1029 118 118 ASP HB3 H 2.412 0.020 2 1030 118 118 ASP CA C 55.243 0.3 1 1031 118 118 ASP CB C 37.002 0.3 1 1032 118 118 ASP N N 120.787 0.3 1 1033 119 119 GLU H H 8.618 0.020 1 1034 119 119 GLU HA H 3.892 0.020 1 1035 119 119 GLU HB2 H 1.886 0.020 1 1036 119 119 GLU HB3 H 1.886 0.020 1 1037 119 119 GLU HG2 H 2.203 0.020 1 1038 119 119 GLU HG3 H 2.203 0.020 1 1039 119 119 GLU CA C 57.149 0.3 1 1040 119 119 GLU CB C 25.931 0.3 1 1041 119 119 GLU CG C 33.812 0.3 1 1042 119 119 GLU N N 119.091 0.3 1 1043 120 120 GLU H H 7.659 0.020 1 1044 120 120 GLU HA H 3.880 0.020 1 1045 120 120 GLU HB2 H 1.898 0.020 1 1046 120 120 GLU HB3 H 1.898 0.020 1 1047 120 120 GLU HG2 H 2.213 0.020 1 1048 120 120 GLU HG3 H 2.213 0.020 1 1049 120 120 GLU CA C 56.319 0.3 1 1050 120 120 GLU CB C 25.830 0.3 1 1051 120 120 GLU CG C 33.696 0.3 1 1052 120 120 GLU N N 120.037 0.3 1 1053 121 121 VAL H H 7.887 0.020 1 1054 121 121 VAL HA H 3.385 0.020 1 1055 121 121 VAL HB H 2.068 0.020 1 1056 121 121 VAL HG1 H 0.823 0.020 1 1057 121 121 VAL HG2 H 0.448 0.020 1 1058 121 121 VAL CA C 64.090 0.3 1 1059 121 121 VAL CB C 28.680 0.3 1 1060 121 121 VAL CG1 C 20.700 0.3 1 1061 121 121 VAL CG2 C 18.078 0.3 1 1062 121 121 VAL N N 122.512 0.3 1 1063 122 122 ASP H H 7.973 0.020 1 1064 122 122 ASP HA H 4.157 0.020 1 1065 122 122 ASP HB2 H 2.623 0.020 1 1066 122 122 ASP HB3 H 2.623 0.020 1 1067 122 122 ASP CA C 54.901 0.3 1 1068 122 122 ASP CB C 37.572 0.3 1 1069 122 122 ASP N N 119.993 0.3 1 1070 123 123 GLU H H 7.903 0.020 1 1071 123 123 GLU HA H 3.880 0.020 1 1072 123 123 GLU HB2 H 1.978 0.020 1 1073 123 123 GLU HB3 H 1.978 0.020 1 1074 123 123 GLU HG2 H 2.213 0.020 1 1075 123 123 GLU HG3 H 2.213 0.020 1 1076 123 123 GLU CA C 56.612 0.3 1 1077 123 123 GLU CB C 26.172 0.3 1 1078 123 123 GLU CG C 33.468 0.3 1 1079 123 123 GLU N N 119.521 0.3 1 1080 124 124 MET H H 7.496 0.020 1 1081 124 124 MET HA H 3.892 0.020 1 1082 124 124 MET HB2 H 1.657 0.020 1 1083 124 124 MET HB3 H 1.657 0.020 1 1084 124 124 MET HG2 H 2.109 0.020 1 1085 124 124 MET HG3 H 2.109 0.020 1 1086 124 124 MET CA C 56.905 0.3 1 1087 124 124 MET CB C 29.250 0.3 1 1088 124 124 MET N N 118.961 0.3 1 1089 125 125 ILE H H 7.762 0.020 1 1090 125 125 ILE HA H 3.409 0.020 1 1091 125 125 ILE HB H 2.086 0.020 1 1092 125 125 ILE HG12 H 0.593 0.020 1 1093 125 125 ILE HG13 H 0.593 0.020 1 1094 125 125 ILE HG2 H 1.233 0.020 1 1095 125 125 ILE HD1 H 0.461 0.020 1 1096 125 125 ILE CA C 60.131 0.3 1 1097 125 125 ILE CB C 33.240 0.3 1 1098 125 125 ILE CG1 C 13.595 0.3 1 1099 125 125 ILE CG2 C 24.789 0.3 1 1100 125 125 ILE CD1 C 6.906 0.3 1 1101 125 125 ILE N N 117.801 0.3 1 1102 126 126 ARG H H 8.055 0.020 1 1103 126 126 ARG HA H 3.883 0.020 1 1104 126 126 ARG HB2 H 1.681 0.020 1 1105 126 126 ARG HB3 H 1.681 0.020 1 1106 126 126 ARG HG2 H 1.983 0.020 1 1107 126 126 ARG HG3 H 1.983 0.020 1 1108 126 126 ARG CA C 56.673 0.3 1 1109 126 126 ARG CB C 29.478 0.3 1 1110 126 126 ARG CG C 26.058 0.3 1 1111 126 126 ARG CD C 40.992 0.3 1 1112 126 126 ARG N N 117.729 0.3 1 1113 127 127 GLU H H 7.700 0.020 1 1114 127 127 GLU HA H 3.861 0.020 1 1115 127 127 GLU HB2 H 1.935 0.020 1 1116 127 127 GLU HB3 H 1.935 0.020 1 1117 127 127 GLU HG2 H 2.225 0.020 1 1118 127 127 GLU HG3 H 2.225 0.020 1 1119 127 127 GLU CA C 56.319 0.3 1 1120 127 127 GLU CB C 26.286 0.3 1 1121 127 127 GLU CG C 33.696 0.3 1 1122 127 127 GLU N N 117.539 0.3 1 1123 128 128 ALA H H 7.223 0.020 1 1124 128 128 ALA HA H 4.500 0.020 1 1125 128 128 ALA HB H 1.282 0.020 1 1126 128 128 ALA CA C 48.205 0.3 1 1127 128 128 ALA CB C 19.633 0.3 1 1128 128 128 ALA N N 116.677 0.3 1 1129 129 129 ASP H H 7.895 0.020 1 1130 129 129 ASP HA H 4.460 0.020 1 1131 129 129 ASP HB2 H 2.517 0.020 1 1132 129 129 ASP HB3 H 2.517 0.020 1 1133 129 129 ASP CA C 51.485 0.3 1 1134 129 129 ASP CB C 38.195 0.3 1 1135 129 129 ASP N N 118.030 0.3 1 1136 130 130 ILE H H 8.148 0.020 1 1137 130 130 ILE HA H 3.797 0.020 1 1138 130 130 ILE HB H 1.837 0.020 1 1139 130 130 ILE HG12 H 1.548 0.020 1 1140 130 130 ILE HG13 H 1.548 0.020 1 1141 130 130 ILE HG2 H 0.751 0.020 1 1142 130 130 ILE HD1 H 0.708 0.020 1 1143 130 130 ILE CA C 60.522 0.3 1 1144 130 130 ILE CB C 36.090 0.3 1 1145 130 130 ILE CG1 C 25.032 0.3 1 1146 130 130 ILE CG2 C 14.430 0.3 1 1147 130 130 ILE CD1 C 9.756 0.3 1 1148 130 130 ILE N N 127.693 0.3 1 1149 131 131 ASP H H 8.288 0.020 1 1150 131 131 ASP HA H 4.376 0.020 1 1151 131 131 ASP HB2 H 2.517 0.020 1 1152 131 131 ASP HB3 H 2.900 0.020 2 1153 131 131 ASP CA C 51.187 0.3 1 1154 131 131 ASP CB C 37.468 0.3 1 1155 131 131 ASP N N 116.409 0.3 1 1156 132 132 GLY H H 7.630 0.020 1 1157 132 132 GLY HA2 H 3.690 0.020 1 1158 132 132 GLY HA3 H 3.690 0.020 1 1159 132 132 GLY CA C 44.638 0.3 1 1160 132 132 GLY N N 108.363 0.3 1 1161 133 133 ASP H H 8.298 0.020 1 1162 133 133 ASP HA H 4.329 0.020 1 1163 133 133 ASP HB2 H 2.938 0.020 1 1164 133 133 ASP HB3 H 2.938 0.020 1 1165 133 133 ASP CA C 50.942 0.3 1 1166 133 133 ASP CB C 37.458 0.3 1 1167 133 133 ASP N N 120.183 0.3 1 1168 134 134 GLY H H 10.079 0.020 1 1169 134 134 GLY HA2 H 3.941 0.020 2 1170 134 134 GLY HA3 H 3.288 0.020 2 1171 134 134 GLY CA C 43.122 0.3 1 1172 134 134 GLY N N 112.149 0.3 1 1173 135 135 GLN H H 7.922 0.020 1 1174 135 135 GLN HA H 4.844 0.020 1 1175 135 135 GLN HB2 H 1.617 0.020 1 1176 135 135 GLN HB3 H 1.617 0.020 1 1177 135 135 GLN HG2 H 1.862 0.020 1 1178 135 135 GLN HG3 H 1.862 0.020 1 1179 135 135 GLN CA C 50.454 0.3 1 1180 135 135 GLN CB C 30.614 0.3 1 1181 135 135 GLN CG C 30.614 0.3 1 1182 135 135 GLN N N 115.069 0.3 1 1183 136 136 VAL H H 9.046 0.020 1 1184 136 136 VAL HA H 5.096 0.020 1 1185 136 136 VAL HB H 2.168 0.020 1 1186 136 136 VAL HG1 H 0.920 0.020 1 1187 136 136 VAL HG2 H 1.137 0.020 1 1188 136 136 VAL CA C 58.713 0.3 1 1189 136 136 VAL CB C 31.416 0.3 1 1190 136 136 VAL CG1 C 20.358 0.3 1 1191 136 136 VAL CG2 C 19.104 0.3 1 1192 136 136 VAL N N 125.107 0.3 1 1193 137 137 ASN H H 9.458 0.020 1 1194 137 137 ASN HA H 5.226 0.020 1 1195 137 137 ASN HB2 H 2.964 0.020 1 1196 137 137 ASN HB3 H 2.964 0.020 1 1197 137 137 ASN CA C 48.352 0.3 1 1198 137 137 ASN CB C 35.640 0.3 1 1199 137 137 ASN N N 128.858 0.3 1 1200 138 138 TYR H H 8.235 0.020 1 1201 138 138 TYR HA H 3.603 0.020 1 1202 138 138 TYR HB2 H 2.901 0.020 1 1203 138 138 TYR HB3 H 2.901 0.020 1 1204 138 138 TYR HD1 H 6.865 0.020 1 1205 138 138 TYR HD2 H 6.865 0.020 1 1206 138 138 TYR CA C 59.669 0.3 1 1207 138 138 TYR CB C 37.572 0.3 1 1208 138 138 TYR N N 118.481 0.3 1 1209 139 139 GLU H H 8.067 0.020 1 1210 139 139 GLU HA H 3.868 0.020 1 1211 139 139 GLU HB2 H 1.890 0.020 1 1212 139 139 GLU HB3 H 1.890 0.020 1 1213 139 139 GLU HG2 H 2.219 0.020 1 1214 139 139 GLU HG3 H 2.219 0.020 1 1215 139 139 GLU CA C 57.540 0.3 1 1216 139 139 GLU CB C 26.274 0.3 1 1217 139 139 GLU CG C 33.812 0.3 1 1218 139 139 GLU N N 118.474 0.3 1 1219 140 140 GLU H H 8.742 0.020 1 1220 140 140 GLU HA H 3.880 0.020 1 1221 140 140 GLU HB2 H 1.846 0.020 1 1222 140 140 GLU HB3 H 1.846 0.020 1 1223 140 140 GLU HG2 H 2.197 0.020 1 1224 140 140 GLU HG3 H 2.197 0.020 1 1225 140 140 GLU CA C 56.025 0.3 1 1226 140 140 GLU CB C 26.274 0.3 1 1227 140 140 GLU CG C 33.240 0.3 1 1228 140 140 GLU N N 119.279 0.3 1 1229 141 141 PHE H H 8.593 0.020 1 1230 141 141 PHE HA H 3.602 0.020 1 1231 141 141 PHE HB2 H 2.945 0.020 1 1232 141 141 PHE HB3 H 2.945 0.020 2 1233 141 141 PHE HD1 H 6.630 0.020 1 1234 141 141 PHE HD2 H 6.630 0.020 1 1235 141 141 PHE HE1 H 6.990 0.020 1 1236 141 141 PHE HE2 H 6.990 0.020 1 1237 141 141 PHE HZ H 6.390 0.020 1 1238 141 141 PHE CA C 59.447 0.3 1 1239 141 141 PHE CB C 37.686 0.3 1 1240 141 141 PHE N N 124.141 0.3 1 1241 142 142 VAL H H 8.776 0.020 1 1242 142 142 VAL HA H 2.986 0.020 1 1243 142 142 VAL HB H 1.633 0.020 1 1244 142 142 VAL HG1 H 0.576 0.020 1 1245 142 142 VAL HG2 H 0.291 0.020 1 1246 142 142 VAL CA C 64.432 0.3 1 1247 142 142 VAL CB C 28.908 0.3 1 1248 142 142 VAL CG1 C 18.762 0.3 1 1249 142 142 VAL CG2 C 20.586 0.3 1 1250 142 142 VAL N N 118.383 0.3 1 1251 143 143 GLN H H 7.787 0.020 1 1252 143 143 GLN HA H 3.671 0.020 1 1253 143 143 GLN HB2 H 1.912 0.020 1 1254 143 143 GLN HB3 H 1.912 0.020 1 1255 143 143 GLN HG2 H 2.219 0.020 1 1256 143 143 GLN HG3 H 2.219 0.020 1 1257 143 143 GLN CA C 56.514 0.3 1 1258 143 143 GLN CB C 25.246 0.3 1 1259 143 143 GLN CG C 31.414 0.3 1 1260 143 143 GLN N N 119.891 0.3 1 1261 144 144 MET H H 7.450 0.020 1 1262 144 144 MET HA H 3.892 0.020 1 1263 144 144 MET HB2 H 1.781 0.020 1 1264 144 144 MET HB3 H 1.781 0.020 1 1265 144 144 MET HG2 H 1.781 0.020 1 1266 144 144 MET HG3 H 1.781 0.020 1 1267 144 144 MET CA C 55.683 0.3 1 1268 144 144 MET CB C 28.110 0.3 1 1269 144 144 MET N N 118.429 0.3 1 1270 145 145 MET H H 7.724 0.020 1 1271 145 145 MET HA H 3.905 0.020 1 1272 145 145 MET HB2 H 1.672 0.020 1 1273 145 145 MET HB3 H 1.672 0.020 1 1274 145 145 MET HG2 H 1.672 0.020 1 1275 145 145 MET HG3 H 1.672 0.020 1 1276 145 145 MET CA C 53.630 0.3 1 1277 145 145 MET CB C 29.592 0.3 1 1278 145 145 MET N N 114.145 0.3 1 1279 146 146 THR H H 7.700 0.020 1 1280 146 146 THR HA H 4.170 0.020 1 1281 146 146 THR HB H 4.103 0.020 1 1282 146 146 THR HG2 H 1.053 0.020 1 1283 146 146 THR CA C 59.251 0.3 1 1284 146 146 THR CB C 67.896 0.3 1 1285 146 146 THR CG2 C 18.534 0.3 1 1286 146 146 THR N N 108.482 0.3 1 1287 147 147 ALA H H 7.291 0.020 1 1288 147 147 ALA HA H 4.095 0.020 1 1289 147 147 ALA HB H 1.270 0.020 1 1290 147 147 ALA CA C 50.307 0.3 1 1291 147 147 ALA CB C 16.336 0.3 1 1292 147 147 ALA N N 126.469 0.3 1 1293 148 148 LYS H H 7.993 0.020 1 1294 148 148 LYS HA H 3.920 0.020 1 1295 148 148 LYS HB2 H 1.678 0.020 1 1296 148 148 LYS HB3 H 1.678 0.020 1 1297 148 148 LYS HG2 H 1.281 0.020 1 1298 148 148 LYS HG3 H 1.281 0.020 1 1299 148 148 LYS CA C 54.803 0.3 1 1300 148 148 LYS CB C 30.843 0.3 1 1301 148 148 LYS CG C 21.933 0.3 1 1302 148 148 LYS CD C 26.388 0.3 1 1303 148 148 LYS CE C 39.852 0.3 1 1304 148 148 LYS N N 126.503 0.3 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCA' '3D HCCH-TOCSY' '2D 1H-1H edited filtered NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name eNOS _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 1 153 5 THR H H 7.803 0.020 1 2 153 5 THR HA H 4.031 0.020 1 3 153 5 THR HB H 4.002 0.020 1 4 153 5 THR HG2 H 1.225 0.020 1 5 154 6 PHE H H 8.130 0.020 1 6 154 6 PHE HA H 4.178 0.020 1 7 154 6 PHE HB2 H 4.005 0.020 1 8 154 6 PHE HB3 H 4.005 0.020 1 9 155 7 LYS H H 7.860 0.020 1 10 155 7 LYS HA H 3.999 0.020 1 11 155 7 LYS HB2 H 2.262 0.020 1 12 155 7 LYS HB3 H 2.262 0.020 1 13 155 7 LYS HG2 H 0.824 0.020 1 14 155 7 LYS HG3 H 0.824 0.020 1 15 155 7 LYS HD2 H 1.569 0.020 1 16 155 7 LYS HD3 H 1.569 0.020 1 17 156 8 GLU H H 7.616 0.020 1 18 156 8 GLU HA H 4.152 0.020 1 19 156 8 GLU HB2 H 1.549 0.020 1 20 156 8 GLU HB3 H 1.549 0.020 1 21 156 8 GLU HG2 H 1.844 0.020 1 22 156 8 GLU HG3 H 1.844 0.020 1 23 157 9 VAL H H 7.338 0.020 1 24 157 9 VAL HA H 4.407 0.020 1 25 157 9 VAL HB H 1.342 0.020 1 26 157 9 VAL HG1 H 0.861 0.020 1 27 157 9 VAL HG2 H 1.065 0.020 1 28 158 10 ALA H H 7.164 0.020 1 29 159 11 ASN H H 7.482 0.020 1 30 160 12 ALA H H 6.872 0.020 1 31 161 13 VAL H H 6.569 0.020 1 32 161 13 VAL HB H 1.331 0.020 1 33 161 13 VAL HG1 H 0.872 0.020 1 34 161 13 VAL HG2 H 0.872 0.020 1 35 162 14 LYS H H 7.256 0.020 1 36 162 14 LYS HD2 H 1.383 0.020 1 37 162 14 LYS HD3 H 1.383 0.020 1 38 163 15 ILE H H 9.230 0.020 1 39 163 15 ILE HA H 4.178 0.020 1 40 163 15 ILE HB H 2.316 0.020 1 41 163 15 ILE HG12 H 1.336 0.020 1 42 163 15 ILE HG13 H 1.336 0.020 1 43 163 15 ILE HD1 H 1.074 0.020 1 44 164 16 SER H H 8.200 0.020 1 45 164 16 SER HA H 4.165 0.020 1 46 164 16 SER HB2 H 2.266 0.020 1 47 164 16 SER HB3 H 2.266 0.020 1 48 165 17 ALA H H 7.769 0.020 1 49 165 17 ALA HA H 4.172 0.020 1 50 165 17 ALA HB H 1.533 0.020 1 51 166 18 SER H H 8.067 0.020 1 52 166 18 SER HA H 4.158 0.020 1 53 166 18 SER HB2 H 2.306 0.020 1 54 166 18 SER HB3 H 2.306 0.020 1 55 167 19 LEU H H 7.949 0.020 1 56 167 19 LEU HA H 4.008 0.020 1 57 167 19 LEU HB2 H 2.276 0.020 1 58 167 19 LEU HB3 H 2.276 0.020 1 59 167 19 LEU HG H 1.558 0.020 1 60 167 19 LEU HD1 H 0.935 0.020 1 61 167 19 LEU HD2 H 0.853 0.020 1 62 168 20 MET H H 7.823 0.020 1 63 168 20 MET HA H 4.015 0.020 1 64 168 20 MET HB2 H 1.678 0.020 1 65 168 20 MET HB3 H 1.678 0.020 1 66 168 20 MET HG2 H 1.532 0.020 1 67 168 20 MET HG3 H 1.532 0.020 1 68 169 21 GLY H H 7.508 0.020 1 69 170 22 THR H H 6.830 0.020 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Iz _T1_value_units s _Mol_system_component_name CaM _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 GLN N 0.5208 . 2 4 LEU N 0.6897 . 3 5 THR N 0.6452 . 4 6 GLU N 0.5917 . 5 7 GLU N 0.6329 . 6 8 GLN N 0.6536 . 7 9 ILE N 0.5208 . 8 10 ALA N 0.7194 . 9 11 GLU N 0.7299 . 10 12 PHE N 0.6536 . 11 13 LYS N 0.7813 . 12 14 GLU N 0.6173 . 13 15 ALA N 0.6410 . 14 16 PHE N 0.6024 . 15 17 SER N 0.5780 . 16 18 LEU N 0.6289 . 17 19 PHE N 0.7092 . 18 20 ASP N 0.5155 . 19 21 LYS N 0.5236 . 20 22 ASP N 0.5102 . 21 23 GLY N 0.6024 . 22 24 ASP N 0.6623 . 23 25 GLY N 0.5917 . 24 26 THR N 0.5882 . 25 27 ILE N 0.6135 . 26 28 THR N 0.6250 . 27 29 THR N 0.5525 . 28 30 LYS N 0.7042 . 29 31 GLU N 0.5882 . 30 32 LEU N 0.6024 . 31 33 GLY N 0.4717 . 32 34 THR N 0.6061 . 33 35 VAL N 0.6369 . 34 36 MET N 0.7246 . 35 37 ARG N 0.6849 . 36 38 SER N 0.5155 . 37 39 LEU N 0.5405 . 38 40 GLY N 0.5814 . 39 41 GLN N 0.6667 . 40 42 ASN N 0.7092 . 41 44 THR N 0.6211 . 42 45 GLU N 0.4831 . 43 46 ALA N 0.6024 . 44 47 GLU N 0.6803 . 45 48 LEU N 0.6452 . 46 49 GLN N 0.6098 . 47 50 ASP N 0.6410 . 48 51 MET N 0.6993 . 49 52 ILE N 0.5714 . 50 53 ASN N 0.5714 . 51 54 GLU N 0.5714 . 52 55 VAL N 0.6369 . 53 56 ASP N 0.7042 . 54 57 ALA N 0.5650 . 55 58 ASP N 0.5848 . 56 59 GLY N 0.5348 . 57 60 ASN N 0.5988 . 58 61 GLY N 0.6061 . 59 62 THR N 0.5495 . 60 63 ILE N 0.5917 . 61 64 ASP N 0.4717 . 62 65 PHE N 0.6098 . 63 67 GLU N 0.5556 . 64 68 PHE N 0.6250 . 65 69 LEU N 0.5882 . 66 70 THR N 0.6211 . 67 71 MET N 0.6369 . 68 72 MET N 0.7692 . 69 74 ARG N 0.6849 . 70 75 LYS N 0.6944 . 71 76 MET N 0.5525 . 72 77 LYS N 0.6579 . 73 78 ASP N 0.6061 . 74 79 THR N 0.5952 . 75 80 ASP N 0.5076 . 76 82 GLU N 0.8130 . 77 84 GLU N 0.7194 . 78 85 ILE N 0.6667 . 79 86 ARG N 0.5464 . 80 87 GLU N 0.7752 . 81 88 ALA N 0.8065 . 82 89 PHE N 0.7194 . 83 90 ARG N 0.8403 . 84 91 VAL N 0.7299 . 85 92 PHE N 0.8197 . 86 94 LYS N 0.7634 . 87 95 ASP N 0.7407 . 88 96 GLY N 0.6849 . 89 97 ASN N 0.6897 . 90 98 GLY N 0.6579 . 91 99 TYR N 0.6623 . 92 100 ILE N 0.7692 . 93 101 SER N 0.9174 . 94 102 ALA N 0.6944 . 95 103 ALA N 0.6173 . 96 104 GLU N 0.7092 . 97 105 LEU N 0.6061 . 98 106 ARG N 0.8333 . 99 107 HIS N 0.6173 . 100 109 MET N 0.6623 . 101 113 GLY N 0.7143 . 102 114 GLU N 0.6289 . 103 115 LYS N 0.5917 . 104 116 LEU N 0.6757 . 105 117 THR N 0.5618 . 106 118 ASP N 0.4630 . 107 120 GLU N 0.6944 . 108 121 VAL N 0.6849 . 109 122 ASP N 0.7407 . 110 123 GLU N 0.6897 . 111 125 ILE N 0.8065 . 112 126 ARG N 0.7752 . 113 127 GLU N 0.6849 . 114 128 ALA N 0.7194 . 115 129 ASP N 0.7752 . 116 130 ILE N 1.2195 . 117 131 ASP N 0.6803 . 118 132 GLY N 0.7937 . 119 133 ASP N 0.7143 . 120 134 GLY N 0.7519 . 121 135 GLN N 0.7143 . 122 136 VAL N 0.7194 . 123 137 ASN N 0.5348 . 124 138 TYR N 0.5525 . 125 139 GLU N 0.7143 . 126 140 GLU N 0.7407 . 127 141 PHE N 0.5882 . 128 142 VAL N 0.7353 . 129 143 GLN N 0.6536 . 130 144 MET N 0.6061 . 131 145 MET N 0.4673 . 132 146 THR N 0.6897 . 133 147 ALA N 0.5376 . 134 148 LYS N 0.7143 . stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type I(+,-) _T2_value_units s _Mol_system_component_name CaM _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 GLN N 0.1131 . . . 2 4 LEU N 0.1075 . . . 3 5 THR N 0.0999 . . . 4 6 GLU N 0.0787 . . . 5 7 GLU N 0.0705 . . . 6 8 GLN N 0.0813 . . . 7 9 ILE N 0.1103 . . . 8 10 ALA N 0.0751 . . . 9 11 GLU N 0.0825 . . . 10 12 PHE N 0.0934 . . . 11 13 LYS N 0.0669 . . . 12 14 GLU N 0.0747 . . . 13 15 ALA N 0.0720 . . . 14 16 PHE N 0.0786 . . . 15 17 SER N 0.0673 . . . 16 18 LEU N 0.0731 . . . 17 19 PHE N 0.0770 . . . 18 20 ASP N 0.0893 . . . 19 21 LYS N 0.0995 . . . 20 22 ASP N 0.0880 . . . 21 23 GLY N 0.0874 . . . 22 24 ASP N 0.0882 . . . 23 25 GLY N 0.1050 . . . 24 26 THR N 0.0854 . . . 25 28 THR N 0.0978 . . . 26 29 THR N 0.0738 . . . 27 30 LYS N 0.0720 . . . 28 31 GLU N 0.0638 . . . 29 32 LEU N 0.0830 . . . 30 33 GLY N 0.0830 . . . 31 34 THR N 0.0777 . . . 32 35 VAL N 0.0783 . . . 33 36 MET N 0.0752 . . . 34 37 ARG N 0.0760 . . . 35 38 SER N 0.0888 . . . 36 39 LEU N 0.0787 . . . 37 40 GLY N 0.0840 . . . 38 41 GLN N 0.0769 . . . 39 44 THR N 0.1054 . . . 40 45 GLU N 0.0880 . . . 41 46 ALA N 0.0811 . . . 42 47 GLU N 0.0779 . . . 43 48 LEU N 0.0769 . . . 44 49 GLN N 0.0762 . . . 45 50 ASP N 0.0791 . . . 46 51 MET N 0.0781 . . . 47 52 ILE N 0.1291 . . . 48 53 ASN N 0.0732 . . . 49 54 GLU N 0.0918 . . . 50 55 VAL N 0.1012 . . . 51 56 ASP N 0.0845 . . . 52 57 ALA N 0.1032 . . . 53 58 ASP N 0.0901 . . . 54 59 GLY N 0.0769 . . . 55 60 ASN N 0.0000 . . . 56 61 GLY N 0.0943 . . . 57 62 THR N 0.0776 . . . 58 63 ILE N 0.0743 . . . 59 64 ASP N 0.0979 . . . 60 65 PHE N 0.0755 . . . 61 67 GLU N 0.0734 . . . 62 68 PHE N 0.0980 . . . 63 69 LEU N 0.0642 . . . 64 70 THR N 0.0732 . . . 65 71 MET N 0.0756 . . . 66 72 MET N 0.0783 . . . 67 74 ARG N 0.0739 . . . 68 75 LYS N 0.0661 . . . 69 76 MET N 0.0806 . . . 70 77 LYS N 0.0795 . . . 71 78 ASP N 0.1051 . . . 72 79 THR N 0.0897 . . . 73 80 ASP N 0.0724 . . . 74 82 GLU N 0.0738 . . . 75 84 GLU N 0.0707 . . . 76 85 ILE N 0.0775 . . . 77 86 ARG N 0.0841 . . . 78 87 GLU N 0.0801 . . . 79 88 ALA N 0.0854 . . . 80 89 PHE N 0.0598 . . . 81 90 ARG N 0.0646 . . . 82 91 VAL N 0.0741 . . . 83 92 PHE N 0.0748 . . . 84 94 LYS N 0.0855 . . . 85 95 ASP N 0.0805 . . . 86 96 GLY N 0.0786 . . . 87 97 ASN N 0.0818 . . . 88 98 GLY N 0.0842 . . . 89 99 TYR N 0.0756 . . . 90 100 ILE N 0.0814 . . . 91 101 SER N 0.0923 . . . 92 102 ALA N 0.0797 . . . 93 103 ALA N 0.0707 . . . 94 104 GLU N 0.0727 . . . 95 105 LEU N 0.0837 . . . 96 106 ARG N 0.0000 . . . 97 107 HIS N 0.0894 . . . 98 108 VAL N 0.0807 . . . 99 109 MET N 0.0752 . . . 100 110 THR N 0.0962 . . . 101 111 ASN N 0.0942 . . . 102 113 GLY N 0.0902 . . . 103 114 GLU N 0.0762 . . . 104 115 LYS N 0.0971 . . . 105 116 LEU N 0.1194 . . . 106 117 THR N 0.0804 . . . 107 118 ASP N 0.0648 . . . 108 120 GLU N 0.0950 . . . 109 121 VAL N 0.0765 . . . 110 122 ASP N 0.0852 . . . 111 123 GLU N 0.0779 . . . 112 125 ILE N 0.0650 . . . 113 126 ARG N 0.0755 . . . 114 127 GLU N 0.0888 . . . 115 128 ALA N 0.0766 . . . 116 129 ASP N 0.0740 . . . 117 130 ILE N 0.1261 . . . 118 131 ASP N 0.0885 . . . 119 132 GLY N 0.0951 . . . 120 133 ASP N 0.0782 . . . 121 134 GLY N 0.0874 . . . 122 135 GLN N 0.0729 . . . 123 136 VAL N 0.0789 . . . 124 137 ASN N 0.0686 . . . 125 138 TYR N 0.0732 . . . 126 139 GLU N 0.0819 . . . 127 140 GLU N 0.0752 . . . 128 141 PHE N 0.0962 . . . 129 142 VAL N 0.0856 . . . 130 143 GLN N 0.0901 . . . 131 144 MET N 0.0725 . . . 132 145 MET N 0.0000 . . . 133 146 THR N 0.0799 . . . 134 147 ALA N 0.0839 . . . 135 148 LYS N 0.1502 . . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name CaM _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak integral' _NOE_reference_value 20000000 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 GLN 0.521215899 . 4 LEU 0.518421588 . 5 THR 0.773363151 . 6 GLU 0.78431613 . 7 GLU 0.814415732 . 8 GLN 0.761444705 . 9 ILE 0.628581871 . 10 ALA 0.798278799 . 11 GLU 0.891553261 . 12 PHE 0.948327595 . 13 LYS 1.100495205 . 14 GLU 0.971867222 . 15 ALA 0.753562623 . 16 PHE 0.887751122 . 17 SER 0.978087813 . 18 LEU 0.889475354 . 19 PHE 0.942986822 . 20 ASP 0.697884478 . 21 LYS 0.638086261 . 22 ASP 0.595161157 . 23 GLY 0.80751059 . 24 ASP 0.847062783 . 25 GLY 0.629996483 . 26 THR 0.791020688 . 27 ILE 0.623622047 . 28 THR 0.893013722 . 29 THR 0.821239093 . 30 LYS 0.752231935 . 31 GLU 0 . 32 LEU 0.799105145 . 33 GLY 0.969973803 . 34 THR 0.755514426 . 35 VAL 0.702661331 . 36 MET 0.710825688 . 37 ARG 0.830219972 . 38 SER 0.681928567 . 39 LEU 0.756759586 . 40 GLY 0.937462642 . 41 GLN 0.608453556 . 42 ASN 0.515732547 . 43 PRO 0 . 44 THR 0.752056313 . 45 GLU 0.810313186 . 46 ALA 0.87487238 . 47 GLU 0.872300728 . 48 LEU 0.953804754 . 49 GLN 0.786148634 . 50 ASP 0.836920463 . 51 MET 0.904711333 . 52 ILE 0.782430077 . 53 ASN 0.842151561 . 54 GLU 0.66698278 . 55 VAL 0.69774299 . 56 ASP 0.83086728 . 57 ALA 0.735718792 . 58 ASP 0.741060047 . 59 GLY 0.840469516 . 60 ASN 0.900180891 . 61 GLY 0.925603146 . 62 THR 0.820195461 . 63 ILE 0.775365834 . 64 ASP 0.955190479 . 65 PHE 0.727383575 . 66 PRO 0 . 67 GLU 0.900365962 . 68 PHE 0.62439279 . 69 LEU 0.732587907 . 70 THR 0.958591705 . 71 MET 0.996139905 . 72 MET 0.628337373 . 73 ALA 0 . 74 ARG 0.612980095 . 75 LYS 0.794282751 . 76 MET 0.631681177 . 77 LYS 0.818489686 . 78 ASP 0.456348504 . 79 THR 0.730038423 . 80 ASP 0.898473581 . 81 SER 0 . 82 GLU 0.878705643 . 83 GLU 0 . 84 GLU 0.833124831 . 85 ILE 0.724908376 . 86 ARG 0.872114447 . 87 GLU 0.904837059 . 88 ALA 0.712314327 . 89 PHE 0.802491052 . 90 ARG 0.843597754 . 91 VAL 0.806459174 . 92 PHE 0.865361313 . 93 ASP 0 . 94 LYS 0.976271812 . 95 ASP 0.916854682 . 96 GLY 0.943005303 . 97 ASN 0.85618 . 98 GLY 0.792340381 . 99 TYR 0.904371344 . 100 ILE 0.839668698 . 101 SER 0.862891207 . 102 ALA 0.881724198 . 103 ALA 0.798106339 . 104 GLU 0.925524328 . 105 LEU 1.121624668 . 106 ARG 0.861957922 . 107 HIS 0.788961899 . 108 VAL 0.941990502 . 109 MET 0.819927925 . 110 THR 0.499270857 . 111 ASN 0.562232208 . 112 LEU 0 . 113 GLY 0.973428206 . 114 GLU 0.803769041 . 115 LYS 0.70566372 . 116 LEU 0.701715236 . 117 THR 0.841153021 . 118 ASP 0.914227202 . 119 GLU 0 . 120 GLU 0.803150664 . 121 VAL 0.67770746 . 122 ASP 1.036510675 . 123 GLU 0.861539242 . 124 MET 0 . 125 ILE 0.900353433 . 126 ARG 0.812841898 . 127 GLU 0.779103822 . 128 ALA 0.865726742 . 129 ASP 0.726345579 . 130 ILE 0.712932084 . 131 ASP 0.88954381 . 132 GLY 0.942463868 . 133 ASP 0.951403617 . 134 GLY 0.801318386 . 135 GLN 0.883298304 . 136 VAL 0.71150111 . 137 ASN 0.905991493 . 138 TYR 0.854296622 . 139 GLU 0.858710821 . 140 GLU 0.86390099 . 141 PHE 0.729002639 . 142 VAL 0.78760218 . 143 GLN 1.156859339 . 144 MET 0.809263714 . 145 MET 0.655994701 . 146 THR 0.788659294 . 147 ALA 0.761477015 . 148 LYS 0.186883552 . stop_ save_ save_order_parameter_list_1 _Saveframe_category S2_parameters _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name CaM _Tau_e_value_units . _Tau_s_value_units . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 3 GLN N . 0.5752 0.0393 1.54E-09 1.22E-10 . . . . . . . . . . 4 LEU N . 0.68248 0.0419 1.00E-09 1.73E-10 . . . . . . . . . . 5 THR N . 0.73363675 0.0683 3.29E-09 2.72E-09 . . . . . . . . . . 6 GLU N . 1 0.0224 0.00E+00 0.00E+00 . . . . . . . . . . 7 GLU N . 1 0.0212 0.00E+00 0.00E+00 . . . . . . . . . . 8 GLN N . 0.985 0.024 0.00E+00 0.00E+00 . . . . . . . . . . 9 ILE N . 0.6214 0.0435 1.93E-09 2.59E-10 . . . . . . . . . . 10 ALA N . 0.9693 0.0292 0.00E+00 0.00E+00 . . . . . . . . . . 11 GLU N . 0.925 0.0313 0.00E+00 0.00E+00 . . . . . . . . . . 12 PHE N . 0.77959467 0.0705 3.32E-09 . . . . . . . . . . . 13 LYS N . 0.8322 0 0.00E+00 0.00E+00 . . . . . . . . . . 14 GLU N . 0.9284 0.0641 3.45E-09 . . . . . . . . . . . 15 ALA N . 1 0.0211 0.00E+00 0.00E+00 . . . . . . . . . . 16 PHE N . 1 0.0208 0.00E+00 0.00E+00 . . . . . . . . . . 17 SER N . 0.8206 0.091 3.07E-09 . . . . . . . . . . . 18 LEU N . 1 0.0234 0.00E+00 0.00E+00 . . . . . . . . . . 19 PHE N . 0.9698 0.0296 0.00E+00 0.00E+00 . . . . . . . . . . 20 ASP N . 0.7272 0.057 2.56E-09 1.06E-09 . . . . . . . . . . 21 LYS N . 0.6573 0.0433 1.99E-09 2.82E-10 . . . . . . . . . . 22 ASP N . 0.5573 0.0653 1.92E-09 2.01E-10 . . . . . . . . . . 23 GLY N . 0.7957 0.0683 2.76E-09 . . . . . . . . . . . 24 ASP N . 0.9364 0.0323 0.00E+00 0.00E+00 . . . . . . . . . . 25 GLY N . 0.6922 0.0405 1.65E-09 2.21E-10 . . . . . . . . . . 26 THR N . 0.8223 0.0685 4.46E-09 2.71E-09 . . . . . . . . . . 28 THR N . 0.60637472 0.075 2.60E-09 . . . . . . . . . . . 29 THR N . 0.97799744 0.0607 2.56E-09 . . . . . . . . . . . 30 LYS N . 1 0.021 0.00E+00 0.00E+00 . . . . . . . . . . 32 LEU N . 1 0.0208 0.00E+00 0.00E+00 . . . . . . . . . . 34 THR N . 1 0.0222 0.00E+00 0.00E+00 . . . . . . . . . . 35 VAL N . 0.9351 0.033 7.71E-10 5.67E-10 . . . . . . . . . . 36 MET N . 0.8879 0.0418 5.67E-11 1.81E-10 . . . . . . . . . . 37 ARG N . 0.9931 0.0207 0.00E+00 0.00E+00 . . . . . . . . . . 38 SER N . 0.7291 0.0482 2.33E-09 6.57E-10 . . . . . . . . . . 39 LEU N . 0.722 0.0849 3.54E-09 2.03E-09 . . . . . . . . . . 40 GLY N . 0.84119472 0.0712 3.11E-09 . . . . . . . . . . . 41 GLN N . 0.92 0.027 3.46E-10 3.06E-10 . . . . . . . . . . 44 THR N . 0.65004597 0.0687 3.24E-09 2.14E-09 . . . . . . . . . . 45 GLU N . 0.60288156 0.0876 2.34E-09 . . . . . . . . . . . 46 ALA N . 1 0.0212 0.00E+00 0.00E+00 . . . . . . . . . . 47 GLU N . 0.9859 0.0252 0.00E+00 0.00E+00 . . . . . . . . . . 48 LEU N . 1 0.042 1.90E-09 3.44E-09 . . . . . . . . . . 49 GLN N . 1 0.0218 0.00E+00 0.00E+00 . . . . . . . . . . 50 ASP N . 1 0.0213 0.00E+00 0.00E+00 . . . . . . . . . . 51 MET N . 0.971 0.0277 0.00E+00 0.00E+00 . . . . . . . . . . 53 ASN N . 0.99686495 0.0511 2.67E-09 . . . . . . . . . . . 54 GLU N . 0.7625 0.0435 1.79E-09 3.76E-10 . . . . . . . . . . 55 VAL N . 0.71602934 0.0438 1.91E-09 7.13E-10 . . . . . . . . . . 56 ASP N . 0.9303 0.0338 0.00E+00 0.00E+00 . . . . . . . . . . 57 ALA N . 0.7138 0.0427 2.44E-09 7.06E-10 . . . . . . . . . . 58 ASP N . 0.7952 0.0499 2.44E-09 1.53E-09 . . . . . . . . . . 59 GLY N . 0.6173 0.0983 2.51E-09 . . . . . . . . . . . 61 GLY N . 0.6762855 0.0682 2.80E-09 . . . . . . . . . . . 62 THR N . 0.8 0.072 6.39E-09 2.75E-09 . . . . . . . . . . 63 ILE N . 0.8228 0.0685 3.47E-09 2.65E-09 . . . . . . . . . . 64 ASP N . 0.40698815 0.0946 2.17E-09 . . . . . . . . . . . 65 PHE N . 0.8495 0.0559 1.89E-09 1.14E-09 . . . . . . . . . . 67 GLU N . 0.6942 0.0902 2.68E-09 . . . . . . . . . . . 68 PHE N . 0.7624 0.0393 1.38E-09 2.18E-10 . . . . . . . . . . 69 LEU N . 0.8292 0.0616 2.13E-09 1.48E-09 . . . . . . . . . . 70 THR N . 0.9226 0.0636 3.44E-09 . . . . . . . . . . . 71 MET N . 0.9696456 0.0475 3.48E-09 . . . . . . . . . . . 72 MET N . 0.8306 0.0396 6.27E-11 3.98E-11 . . . . . . . . . . 74 ARG N . 0.9142 0.0321 2.17E-10 3.13E-10 . . . . . . . . . . 75 LYS N . 1 0.0208 0.00E+00 0.00E+00 . . . . . . . . . . 76 MET N . 0.6925 0.063 1.76E-09 2.65E-10 . . . . . . . . . . 77 LYS N . 0.9933 0.0225 0.00E+00 0.00E+00 . . . . . . . . . . 78 ASP N . 0.6578 0.038 1.14E-09 1.09E-10 . . . . . . . . . . 79 THR N . 0.8025 0.045 2.18E-09 8.70E-10 . . . . . . . . . . 80 ASP N . 0.5142 0.1067 2.30E-09 . . . . . . . . . . . 82 GLU N . 0.8372 0.0416 0.00E+00 0.00E+00 . . . . . . . . . . 84 GLU N . 1 0.0208 0.00E+00 0.00E+00 . . . . . . . . . . 85 ILE N . 0.9637 0.0277 3.68E-10 8.91E-10 . . . . . . . . . . 86 ARG N . 0.706 0.0763 2.59E-09 . . . . . . . . . . . 87 GLU N . 0.9102 0.0337 0.00E+00 0.00E+00 . . . . . . . . . . 88 ALA N . 0.8522 0.0299 3.79E-11 7.82E-11 . . . . . . . . . . 89 PHE N . 0.9606 0.0409 0.00E+00 0.00E+00 . . . . . . . . . . 90 ARG N . 0.8214 0.0407 0.00E+00 0.00E+00 . . . . . . . . . . 91 VAL N . 0.9722 0.0293 0.00E+00 0.00E+00 . . . . . . . . . . 92 PHE N . 0.8387 0.0401 0.00E+00 0.00E+00 . . . . . . . . . . 94 LYS N . 0.92261604 0.0542 3.90E-09 . . . . . . . . . . . 95 ASP N . 0.9993342 0.0446 3.71E-09 . . . . . . . . . . . 96 GLY N . 0.9785 0.0285 0.00E+00 0.00E+00 . . . . . . . . . . 97 ASN N . 0.9563 0.0309 0.00E+00 0.00E+00 . . . . . . . . . . 98 GLY N . 0.9619 0.0308 0.00E+00 0.00E+00 . . . . . . . . . . 99 TYR N . 1 0.0196 0.00E+00 0.00E+00 . . . . . . . . . . 100 ILE N . 0.904 0.0337 0.00E+00 0.00E+00 . . . . . . . . . . 101 SER N . 0.7113 0.0353 0.00E+00 0.00E+00 . . . . . . . . . . 102 ALA N . 0.9653 0.0304 0.00E+00 0.00E+00 . . . . . . . . . . 103 ALA N . 1 0.0222 0.00E+00 0.00E+00 . . . . . . . . . . 104 GLU N . 0.9924 0.0233 0.00E+00 0.00E+00 . . . . . . . . . . 105 LEU N . 0.84632745 0.0574 3.27E-09 . . . . . . . . . . . 107 HIS N . 0.8765 0.0501 2.57E-09 2.35E-09 . . . . . . . . . . 109 MET N . 1 0.0228 0.00E+00 0.00E+00 . . . . . . . . . . 113 GLY N . 0.91032414 0.1604 7.63E-11 5.10E-10 . . . . . . . . . . 114 GLU N . 1 0.0208 0.00E+00 0.00E+00 . . . . . . . . . . 115 LYS N . 0.7528 0.0406 2.00E-09 4.77E-10 . . . . . . . . . . 116 LEU N . 0.55445858 0.0491 2.47E-09 9.17E-10 . . . . . . . . . . 117 THR N . 0.8054 0.0706 7.88E-09 2.82E-09 . . . . . . . . . . 120 GLU N . 0.8761 0.0313 0.00E+00 0.00E+00 . . . . . . . . . . 121 VAL N . 0.947 0.0273 2.86E-10 4.29E-10 . . . . . . . . . . 122 ASP N . 0.92419396 0.2004 9.16E-11 3.46E-10 . . . . . . . . . . 123 GLU N . 0.9789 0.0254 0.00E+00 0.00E+00 . . . . . . . . . . 125 ILE N . 0.8531 0.0428 0.00E+00 0.00E+00 . . . . . . . . . . 126 ARG N . 0.928 0.0304 0.00E+00 0.00E+00 . . . . . . . . . . 127 GLU N . 0.9159 0.0327 0.00E+00 0.00E+00 . . . . . . . . . . 128 ALA N . 0.9662 0.0289 0.00E+00 0.00E+00 . . . . . . . . . . 129 ASP N . 0.8209 0.0416 2.75E-11 1.49E-11 . . . . . . . . . . 130 ILE N . 0.5297 0.0261 7.59E-12 2.63E-12 . . . . . . . . . . 131 ASP N . 0.9221 0.0329 0.00E+00 0.00E+00 . . . . . . . . . . 132 GLY N . 0.85216512 0.0602 3.71E-09 . . . . . . . . . . . 133 ASP N . 0.9970862 0.0394 3.82E-09 . . . . . . . . . . . 134 GLY N . 0.8851 0.0328 0.00E+00 0.00E+00 . . . . . . . . . . 135 GLN N . 0.9878 0.0241 0.00E+00 0.00E+00 . . . . . . . . . . 136 VAL N . 0.9367 0.0277 1.09E-10 4.27E-10 . . . . . . . . . . 137 ASN N . 0.6472 0.1009 2.64E-09 . . . . . . . . . . . 138 TYR N . 0.98502312 0.0548 2.47E-09 . . . . . . . . . . . 139 GLU N . 0.9381 0.0332 0.00E+00 0.00E+00 . . . . . . . . . . 140 GLU N . 0.9554 0.031 0.00E+00 0.00E+00 . . . . . . . . . . 141 PHE N . 0.7973 0.0467 2.04E-09 8.30E-10 . . . . . . . . . . 142 VAL N . 0.9052 0.0315 0.00E+00 0.00E+00 . . . . . . . . . . 143 GLN N . 0.79239222 0.0618 3.35E-09 . . . . . . . . . . . 144 MET N . 1 0.0207 0.00E+00 0.00E+00 . . . . . . . . . . 146 THR N . 0.9676 0.0295 0.00E+00 0.00E+00 . . . . . . . . . . 147 ALA N . 0.7826 0.0682 3.91E-09 2.47E-09 . . . . . . . . . . 148 LYS N . 0.42550564 0.0347 9.42E-10 5.11E-11 . . . . . . . . . . stop_ save_