data_34263 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Calmodulin mutant - F141L apo-form Unstructured C-domain ; _BMRB_accession_number 34263 _BMRB_flat_file_name bmr34263.str _Entry_type original _Submission_date 2018-04-23 _Accession_date 2018-04-23 _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 Holt C. . . 2 Overgaard M. T. . 3 Wimmer R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 512 "13C chemical shifts" 400 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-13 update BMRB 'update entry citation' 2018-11-09 original author 'original release' stop_ _Original_release_date 2018-10-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Arrhythmia mutations in calmodulin cause conformational changes that affect interactions with the cardiac voltage-gated calcium channel ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30348784 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang K. . . 2 Holt C. . . 3 Lu J. . . 4 Brohus M. . . 5 Larsen K. T. . 6 Overgaard M. T. . 7 Wimmer R. . . 8 Petegem F. V. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 115 _Journal_issue 45 _Journal_ISSN 1091-6490 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first E10556 _Page_last E10565 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Calmodulin-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 16687.334 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 148 _Mol_residue_sequence ; ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGYI SAAELRHVMTNLGEKLTDEE VDEMIREADIDGDGQVNYEE LVQMMTAK ; 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 LEU 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'CALM1, CALM, CAM, CAM1' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 580 uM [U-99% 13C; U-99% 15N] Calmodulin, 2 mM HEPES, 10 mM potassium chloride, 10 mM EDTA, 2 mM sodium azide, 95% H2O/5% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 580 uM '[U-99% 13C; U-99% 15N]' HEPES 2 mM 'natural abundance' 'potassium chloride' 10 mM 'natural abundance' EDTA 10 mM 'natural abundance' 'sodium azide' 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name YASARA _Version 18.2.7 loop_ _Vendor _Address _Electronic_address 'Krieger and Vriend' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Analysis _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCANH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_CACO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CACO' _Sample_label $sample_1 save_ save_3D_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCDCE)HE_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCD)HD_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _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' 24 . mM pH 6.55 . pH pressure 1 . atm temperature 298.1 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.251449530 TSP H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 TSP N 15 'methyl protons' ppm 0.000 internal 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HN(CA)CO' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '2D 1H-15N HSQC' '3D C(CO)NH' '3D HBHA(CO)NH' '3D CBCANH' '3D CBCA(CO)NH' '2D CACO' '3D HNCACB' '3D HNCA' '3D H(CCO)NH' '3D 1H-15N NOESY' '2D (HB)CB(CGCDCE)HE' '2D (HB)CB(CGCD)HD' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA HA H 4.131 0.01 1 2 1 1 ALA HB H 1.556 0.002 1 3 1 1 ALA C C 173.753 0.003 1 4 1 1 ALA CA C 51.872 0.007 1 5 1 1 ALA CB C 19.446 0.004 1 6 2 2 ASP H H 8.716 0.002 1 7 2 2 ASP HA H 4.634 0.008 1 8 2 2 ASP HB2 H 2.725 . 2 9 2 2 ASP HB3 H 2.622 0.0 2 10 2 2 ASP C C 175.568 0.006 1 11 2 2 ASP CA C 54.816 0.03 1 12 2 2 ASP CB C 41.374 0.015 1 13 2 2 ASP N N 121.627 0.04 1 14 3 3 GLN H H 8.214 0.001 1 15 3 3 GLN HA H 4.416 0.007 1 16 3 3 GLN HB2 H 2.114 0.007 2 17 3 3 GLN HB3 H 1.968 0.008 2 18 3 3 GLN HG2 H 2.353 0.006 2 19 3 3 GLN HG3 H 2.356 0.009 2 20 3 3 GLN C C 175.687 0.005 1 21 3 3 GLN CA C 55.338 0.024 1 22 3 3 GLN CB C 30.384 0.072 1 23 3 3 GLN CG C 33.616 0.047 1 24 3 3 GLN N N 119.811 0.024 1 25 4 4 LEU H H 8.331 0.003 1 26 4 4 LEU HA H 4.614 0.005 1 27 4 4 LEU HB2 H 1.715 0.006 2 28 4 4 LEU HB3 H 1.396 0.006 2 29 4 4 LEU HG H 1.711 0.004 1 30 4 4 LEU HD1 H 0.902 0.013 2 31 4 4 LEU HD2 H 0.888 0.008 2 32 4 4 LEU C C 177.585 0.005 1 33 4 4 LEU CA C 54.365 0.018 1 34 4 4 LEU CB C 43.360 0.058 1 35 4 4 LEU CG C 27.141 0.027 1 36 4 4 LEU CD1 C 27.125 0.057 2 37 4 4 LEU CD2 C 23.727 0.045 2 38 4 4 LEU N N 123.347 0.028 1 39 5 5 THR H H 8.793 0.002 1 40 5 5 THR HA H 4.456 0.007 1 41 5 5 THR HB H 4.794 0.005 1 42 5 5 THR HG2 H 1.337 0.004 1 43 5 5 THR C C 175.406 0.005 1 44 5 5 THR CA C 60.382 0.016 1 45 5 5 THR CB C 71.231 0.038 1 46 5 5 THR CG2 C 21.887 0.03 1 47 5 5 THR N N 114.349 0.027 1 48 6 6 GLU H H 9.045 0.002 1 49 6 6 GLU HA H 3.948 0.005 1 50 6 6 GLU HB2 H 2.052 0.007 2 51 6 6 GLU HB3 H 2.050 0.006 2 52 6 6 GLU HG2 H 2.417 0.017 2 53 6 6 GLU HG3 H 2.357 0.017 2 54 6 6 GLU C C 179.502 0.005 1 55 6 6 GLU CA C 60.021 0.046 1 56 6 6 GLU CB C 29.223 0.083 1 57 6 6 GLU CG C 36.644 . 1 58 6 6 GLU N N 121.531 0.023 1 59 7 7 GLU H H 8.758 0.002 1 60 7 7 GLU HA H 4.048 0.006 1 61 7 7 GLU HB2 H 2.050 0.008 2 62 7 7 GLU HB3 H 1.931 0.008 2 63 7 7 GLU HG2 H 2.400 0.008 2 64 7 7 GLU HG3 H 2.292 0.01 2 65 7 7 GLU C C 179.278 0.002 1 66 7 7 GLU CA C 60.213 0.04 1 67 7 7 GLU CB C 28.959 0.078 1 68 7 7 GLU CG C 36.986 0.026 1 69 7 7 GLU N N 120.715 0.024 1 70 8 8 GLN H H 7.760 0.005 1 71 8 8 GLN HA H 3.790 0.005 1 72 8 8 GLN HB2 H 2.240 0.006 2 73 8 8 GLN HB3 H 1.368 0.006 2 74 8 8 GLN HG2 H 2.317 0.004 2 75 8 8 GLN HG3 H 2.243 0.027 2 76 8 8 GLN C C 177.605 0.007 1 77 8 8 GLN CA C 58.694 0.013 1 78 8 8 GLN CB C 29.194 0.038 1 79 8 8 GLN CG C 34.909 0.022 1 80 8 8 GLN N N 121.914 0.029 1 81 9 9 ILE H H 8.254 0.003 1 82 9 9 ILE HA H 3.445 0.004 1 83 9 9 ILE HB H 1.844 0.014 1 84 9 9 ILE HG12 H 0.947 0.005 2 85 9 9 ILE HG13 H 1.777 0.003 2 86 9 9 ILE HG2 H 1.133 0.005 1 87 9 9 ILE HD1 H 0.815 0.003 1 88 9 9 ILE C C 177.697 0.005 1 89 9 9 ILE CA C 66.764 0.059 1 90 9 9 ILE CB C 38.158 0.058 1 91 9 9 ILE CG1 C 30.432 0.032 1 92 9 9 ILE CG2 C 17.239 0.056 1 93 9 9 ILE CD1 C 13.235 0.012 1 94 9 9 ILE N N 119.800 0.021 1 95 10 10 ALA H H 7.936 0.003 1 96 10 10 ALA HA H 4.163 0.006 1 97 10 10 ALA HB H 1.518 0.004 1 98 10 10 ALA C C 180.801 0.003 1 99 10 10 ALA CA C 55.337 0.025 1 100 10 10 ALA CB C 17.973 0.03 1 101 10 10 ALA N N 121.764 0.031 1 102 11 11 GLU H H 7.822 0.006 1 103 11 11 GLU HA H 4.151 0.004 1 104 11 11 GLU HB2 H 2.136 0.015 2 105 11 11 GLU HB3 H 2.113 0.005 2 106 11 11 GLU HG2 H 2.484 0.01 2 107 11 11 GLU HG3 H 2.243 0.012 2 108 11 11 GLU C C 180.300 0.003 1 109 11 11 GLU CA C 59.324 0.075 1 110 11 11 GLU CB C 29.379 0.028 1 111 11 11 GLU CG C 36.027 0.055 1 112 11 11 GLU N N 121.563 0.04 1 113 12 12 PHE H H 8.863 0.005 1 114 12 12 PHE HA H 4.921 0.007 1 115 12 12 PHE HB2 H 3.736 0.005 2 116 12 12 PHE HB3 H 3.501 0.006 2 117 12 12 PHE HD1 H 7.133 0.003 1 118 12 12 PHE HD2 H 7.133 0.003 1 119 12 12 PHE HE1 H 7.299 0.005 1 120 12 12 PHE HE2 H 7.299 0.005 1 121 12 12 PHE HZ H 7.275 0.012 1 122 12 12 PHE C C 178.062 0.006 1 123 12 12 PHE CA C 58.294 0.049 1 124 12 12 PHE CB C 36.934 0.024 1 125 12 12 PHE CD1 C 130.751 0.035 1 126 12 12 PHE CD2 C 130.751 0.035 1 127 12 12 PHE CE1 C 131.772 0.022 1 128 12 12 PHE CE2 C 131.772 0.022 1 129 12 12 PHE N N 121.797 0.031 1 130 13 13 LYS H H 9.247 0.002 1 131 13 13 LYS HA H 3.749 0.004 1 132 13 13 LYS HB2 H 1.945 0.005 2 133 13 13 LYS HB3 H 1.801 0.008 2 134 13 13 LYS HG2 H 0.749 0.005 2 135 13 13 LYS HG3 H 1.130 0.005 2 136 13 13 LYS HD2 H 1.190 0.003 2 137 13 13 LYS HD3 H 1.291 0.004 2 138 13 13 LYS HE2 H 2.735 . 2 139 13 13 LYS HE3 H 2.661 0.005 2 140 13 13 LYS C C 179.177 0.005 1 141 13 13 LYS CA C 59.718 0.03 1 142 13 13 LYS CB C 32.033 0.039 1 143 13 13 LYS CG C 24.739 0.031 1 144 13 13 LYS CD C 28.633 0.049 1 145 13 13 LYS CE C 41.959 0.004 1 146 13 13 LYS N N 122.834 0.026 1 147 14 14 GLU H H 8.075 0.001 1 148 14 14 GLU HA H 4.059 0.005 1 149 14 14 GLU HB2 H 2.197 0.007 2 150 14 14 GLU HB3 H 2.196 0.008 2 151 14 14 GLU HG2 H 2.393 0.006 2 152 14 14 GLU HG3 H 2.359 0.007 2 153 14 14 GLU C C 178.816 0.004 1 154 14 14 GLU CA C 59.502 0.01 1 155 14 14 GLU CB C 29.328 0.043 1 156 14 14 GLU CG C 35.954 . 1 157 14 14 GLU N N 121.814 0.026 1 158 15 15 ALA H H 7.665 0.003 1 159 15 15 ALA HA H 4.332 0.007 1 160 15 15 ALA HB H 1.710 0.004 1 161 15 15 ALA C C 179.026 0.005 1 162 15 15 ALA CA C 55.118 0.031 1 163 15 15 ALA CB C 19.359 0.036 1 164 15 15 ALA N N 122.215 0.025 1 165 16 16 PHE H H 8.559 0.001 1 166 16 16 PHE HA H 3.761 0.006 1 167 16 16 PHE HB2 H 3.209 0.004 2 168 16 16 PHE HB3 H 2.905 0.006 2 169 16 16 PHE HD1 H 6.505 0.003 1 170 16 16 PHE HD2 H 6.505 0.003 1 171 16 16 PHE HE1 H 6.899 0.004 1 172 16 16 PHE HE2 H 6.899 0.004 1 173 16 16 PHE HZ H 7.433 0.005 1 174 16 16 PHE C C 177.452 0.004 1 175 16 16 PHE CA C 61.956 0.028 1 176 16 16 PHE CB C 40.858 0.024 1 177 16 16 PHE CD1 C 132.721 0.041 1 178 16 16 PHE CD2 C 132.721 0.041 1 179 16 16 PHE CE1 C 131.838 0.018 1 180 16 16 PHE CE2 C 131.838 0.018 1 181 16 16 PHE CZ C 131.149 . 1 182 16 16 PHE N N 119.222 0.025 1 183 17 17 SER H H 8.457 0.001 1 184 17 17 SER HA H 4.265 0.004 1 185 17 17 SER HB2 H 4.073 0.005 1 186 17 17 SER HB3 H 4.073 0.005 1 187 17 17 SER C C 175.933 0.004 1 188 17 17 SER CA C 61.695 0.052 1 189 17 17 SER CB C 63.251 0.033 1 190 17 17 SER N N 112.432 0.037 1 191 18 18 LEU H H 7.382 0.002 1 192 18 18 LEU HA H 3.953 0.005 1 193 18 18 LEU HB2 H 1.748 0.005 2 194 18 18 LEU HB3 H 1.151 0.008 2 195 18 18 LEU HG H 1.664 0.002 1 196 18 18 LEU HD1 H 0.779 0.006 2 197 18 18 LEU HD2 H 0.911 0.006 2 198 18 18 LEU C C 177.918 0.005 1 199 18 18 LEU CA C 57.043 0.045 1 200 18 18 LEU CB C 41.710 0.02 1 201 18 18 LEU CG C 26.345 0.031 1 202 18 18 LEU CD1 C 23.148 0.063 2 203 18 18 LEU CD2 C 24.757 0.07 2 204 18 18 LEU N N 122.545 0.033 1 205 19 19 PHE H H 7.421 0.002 1 206 19 19 PHE HA H 4.332 0.004 1 207 19 19 PHE HB2 H 3.192 0.006 2 208 19 19 PHE HB3 H 2.424 0.006 2 209 19 19 PHE HD1 H 7.324 0.002 1 210 19 19 PHE HD2 H 7.324 0.002 1 211 19 19 PHE HE1 H 7.300 . 1 212 19 19 PHE HE2 H 7.300 . 1 213 19 19 PHE C C 174.494 0.005 1 214 19 19 PHE CA C 58.395 0.024 1 215 19 19 PHE CB C 39.735 0.033 1 216 19 19 PHE CD1 C 132.994 0.017 1 217 19 19 PHE CD2 C 132.994 0.017 1 218 19 19 PHE N N 116.085 0.026 1 219 20 20 ASP H H 7.323 0.002 1 220 20 20 ASP HA H 4.975 0.006 1 221 20 20 ASP HB2 H 2.879 0.007 2 222 20 20 ASP HB3 H 2.329 0.006 2 223 20 20 ASP C C 176.979 0.001 1 224 20 20 ASP CA C 52.611 0.044 1 225 20 20 ASP CB C 39.848 0.025 1 226 20 20 ASP N N 123.911 0.024 1 227 21 21 LYS H H 8.060 0.001 1 228 21 21 LYS HA H 4.076 0.006 1 229 21 21 LYS HB2 H 1.845 0.007 2 230 21 21 LYS HB3 H 1.845 0.007 2 231 21 21 LYS HG2 H 1.471 0.0 2 232 21 21 LYS HG3 H 1.497 . 2 233 21 21 LYS HD2 H 1.702 0.007 1 234 21 21 LYS HD3 H 1.702 0.007 1 235 21 21 LYS HE2 H 3.043 . 1 236 21 21 LYS HE3 H 3.043 . 1 237 21 21 LYS C C 177.846 0.005 1 238 21 21 LYS CA C 58.366 0.04 1 239 21 21 LYS CB C 32.514 0.013 1 240 21 21 LYS CG C 24.451 0.0 1 241 21 21 LYS CD C 28.694 0.065 1 242 21 21 LYS CE C 42.090 0.0 1 243 21 21 LYS N N 125.020 0.024 1 244 22 22 ASP H H 8.728 0.003 1 245 22 22 ASP HA H 4.777 0.004 1 246 22 22 ASP HB2 H 2.775 . 2 247 22 22 ASP HB3 H 2.670 . 2 248 22 22 ASP C C 176.847 0.003 1 249 22 22 ASP CA C 54.343 0.018 1 250 22 22 ASP CB C 41.199 0.006 1 251 22 22 ASP N N 118.274 0.029 1 252 23 23 GLY H H 8.017 0.002 1 253 23 23 GLY HA2 H 3.982 0.008 2 254 23 23 GLY HA3 H 3.853 0.011 2 255 23 23 GLY C C 175.217 0.008 1 256 23 23 GLY CA C 46.861 0.032 1 257 23 23 GLY N N 111.877 0.026 1 258 24 24 ASP H H 8.787 0.002 1 259 24 24 ASP HA H 4.718 0.007 1 260 24 24 ASP HB2 H 2.962 0.003 2 261 24 24 ASP HB3 H 2.573 0.007 2 262 24 24 ASP C C 177.367 0.006 1 263 24 24 ASP CA C 53.669 0.031 1 264 24 24 ASP CB C 41.342 0.049 1 265 24 24 ASP N N 122.179 0.052 1 266 25 25 GLY H H 10.229 0.002 1 267 25 25 GLY HA2 H 4.300 0.006 2 268 25 25 GLY HA3 H 3.895 . 2 269 25 25 GLY C C 174.178 0.009 1 270 25 25 GLY CA C 45.938 0.026 1 271 25 25 GLY N N 113.461 0.027 1 272 26 26 THR H H 7.682 0.004 1 273 26 26 THR HA H 5.556 0.008 1 274 26 26 THR HB H 4.074 0.004 1 275 26 26 THR HG2 H 1.090 0.005 1 276 26 26 THR C C 172.967 0.003 1 277 26 26 THR CA C 59.852 0.029 1 278 26 26 THR CB C 73.162 0.032 1 279 26 26 THR CG2 C 21.648 0.027 1 280 26 26 THR N N 111.324 0.029 1 281 27 27 ILE H H 8.306 0.003 1 282 27 27 ILE HA H 4.808 0.005 1 283 27 27 ILE HB H 1.700 0.005 1 284 27 27 ILE HG12 H 1.084 0.004 2 285 27 27 ILE HG13 H 0.787 0.007 2 286 27 27 ILE HG2 H -0.123 0.006 1 287 27 27 ILE HD1 H 0.327 0.005 1 288 27 27 ILE C C 176.001 0.002 1 289 27 27 ILE CA C 59.241 0.041 1 290 27 27 ILE CB C 41.432 0.046 1 291 27 27 ILE CG1 C 24.772 0.055 1 292 27 27 ILE CG2 C 16.169 0.035 1 293 27 27 ILE CD1 C 13.738 0.033 1 294 27 27 ILE N N 111.938 0.03 1 295 28 28 THR H H 8.336 0.003 1 296 28 28 THR HA H 5.078 0.004 1 297 28 28 THR HB H 4.659 0.005 1 298 28 28 THR HG2 H 1.347 0.005 1 299 28 28 THR C C 176.853 0.004 1 300 28 28 THR CA C 60.609 0.017 1 301 28 28 THR CB C 70.633 0.062 1 302 28 28 THR CG2 C 22.051 0.044 1 303 28 28 THR N N 112.106 0.029 1 304 29 29 THR H H 8.339 0.002 1 305 29 29 THR HA H 3.763 0.005 1 306 29 29 THR HB H 4.262 0.004 1 307 29 29 THR HG2 H 1.186 0.027 1 308 29 29 THR C C 177.176 0.003 1 309 29 29 THR CA C 65.112 0.05 1 310 29 29 THR CB C 67.490 0.022 1 311 29 29 THR CG2 C 23.540 0.037 1 312 29 29 THR N N 114.000 0.028 1 313 30 30 LYS H H 7.668 0.002 1 314 30 30 LYS HA H 4.168 0.005 1 315 30 30 LYS HB2 H 1.874 0.005 1 316 30 30 LYS HB3 H 1.874 0.005 1 317 30 30 LYS HG2 H 1.521 0.003 1 318 30 30 LYS HG3 H 1.521 0.003 1 319 30 30 LYS HD2 H 1.707 0.014 1 320 30 30 LYS HD3 H 1.707 0.014 1 321 30 30 LYS HE2 H 3.048 . 1 322 30 30 LYS HE3 H 3.048 . 1 323 30 30 LYS C C 178.000 0.005 1 324 30 30 LYS CA C 58.357 0.039 1 325 30 30 LYS CB C 32.258 0.043 1 326 30 30 LYS CG C 24.964 0.024 1 327 30 30 LYS CD C 29.064 0.004 1 328 30 30 LYS CE C 42.133 . 1 329 30 30 LYS N N 120.228 0.03 1 330 31 31 GLU H H 7.542 0.002 1 331 31 31 GLU HA H 4.447 0.005 1 332 31 31 GLU HB2 H 1.879 0.003 1 333 31 31 GLU HB3 H 1.879 0.003 1 334 31 31 GLU HG2 H 2.186 0.001 2 335 31 31 GLU HG3 H 2.190 0.008 2 336 31 31 GLU C C 176.231 0.005 1 337 31 31 GLU CA C 55.987 0.03 1 338 31 31 GLU CB C 29.760 0.018 1 339 31 31 GLU CG C 36.596 0.043 1 340 31 31 GLU N N 118.790 0.031 1 341 32 32 LEU H H 7.372 0.002 1 342 32 32 LEU HA H 3.800 0.003 1 343 32 32 LEU HB2 H 1.912 0.005 2 344 32 32 LEU HB3 H 1.421 0.006 2 345 32 32 LEU HG H 1.558 0.003 1 346 32 32 LEU HD1 H 1.077 0.003 2 347 32 32 LEU HD2 H 0.939 0.001 2 348 32 32 LEU C C 178.157 0.003 1 349 32 32 LEU CA C 58.690 0.015 1 350 32 32 LEU CB C 41.867 0.046 1 351 32 32 LEU CG C 27.205 0.019 1 352 32 32 LEU CD1 C 23.375 0.02 2 353 32 32 LEU CD2 C 26.257 0.001 2 354 32 32 LEU N N 122.351 0.037 1 355 33 33 GLY H H 8.845 0.001 1 356 33 33 GLY HA2 H 3.843 0.003 2 357 33 33 GLY HA3 H 3.501 0.004 2 358 33 33 GLY C C 174.974 0.005 1 359 33 33 GLY CA C 48.150 0.039 1 360 33 33 GLY N N 106.821 0.044 1 361 34 34 THR H H 7.542 0.001 1 362 34 34 THR HA H 3.794 0.004 1 363 34 34 THR HB H 4.009 0.003 1 364 34 34 THR HG2 H 1.225 0.003 1 365 34 34 THR C C 177.273 0.004 1 366 34 34 THR CA C 66.068 0.047 1 367 34 34 THR CB C 68.286 0.065 1 368 34 34 THR CG2 C 23.345 0.025 1 369 34 34 THR N N 119.745 0.031 1 370 35 35 VAL H H 7.985 0.001 1 371 35 35 VAL HA H 3.361 0.004 1 372 35 35 VAL HB H 1.877 0.007 1 373 35 35 VAL HG1 H 0.719 0.004 2 374 35 35 VAL HG2 H 0.526 0.004 2 375 35 35 VAL C C 179.306 0.01 1 376 35 35 VAL CA C 66.426 0.029 1 377 35 35 VAL CB C 31.273 0.034 1 378 35 35 VAL CG1 C 22.100 0.059 2 379 35 35 VAL CG2 C 22.561 0.065 2 380 35 35 VAL N N 124.088 0.026 1 381 36 36 MET H H 8.489 0.002 1 382 36 36 MET HA H 4.001 0.004 1 383 36 36 MET HB2 H 2.107 0.001 2 384 36 36 MET HB3 H 1.889 0.003 2 385 36 36 MET HG2 H 2.535 0.015 2 386 36 36 MET HG3 H 2.800 0.008 2 387 36 36 MET HE H 1.862 0.002 1 388 36 36 MET C C 178.976 0.006 1 389 36 36 MET CA C 60.383 0.073 1 390 36 36 MET CB C 31.991 0.03 1 391 36 36 MET CG C 33.258 0.057 1 392 36 36 MET CE C 17.401 0.066 1 393 36 36 MET N N 120.034 0.033 1 394 37 37 ARG H H 8.547 0.002 1 395 37 37 ARG HA H 4.725 0.005 1 396 37 37 ARG HB2 H 1.929 0.003 1 397 37 37 ARG HB3 H 1.929 0.003 1 398 37 37 ARG HG2 H 1.886 0.003 2 399 37 37 ARG HG3 H 1.885 0.003 2 400 37 37 ARG HD2 H 3.302 0.003 2 401 37 37 ARG HD3 H 3.105 0.008 2 402 37 37 ARG C C 181.364 0.005 1 403 37 37 ARG CA C 59.222 0.019 1 404 37 37 ARG CB C 30.230 0.014 1 405 37 37 ARG CG C 29.367 0.0 1 406 37 37 ARG CD C 43.618 0.042 1 407 37 37 ARG N N 120.752 0.025 1 408 38 38 SER H H 8.133 0.002 1 409 38 38 SER HA H 4.464 0.006 1 410 38 38 SER HB2 H 4.181 0.007 2 411 38 38 SER HB3 H 4.247 0.023 2 412 38 38 SER C C 174.998 0.006 1 413 38 38 SER CA C 61.670 0.03 1 414 38 38 SER CB C 62.810 0.079 1 415 38 38 SER N N 120.400 0.024 1 416 39 39 LEU H H 7.356 0.003 1 417 39 39 LEU HA H 4.639 0.004 1 418 39 39 LEU HB2 H 1.910 0.006 2 419 39 39 LEU HB3 H 1.905 0.007 2 420 39 39 LEU HG H 1.863 0.004 1 421 39 39 LEU HD1 H 1.026 0.005 2 422 39 39 LEU HD2 H 1.165 0.005 2 423 39 39 LEU C C 177.262 0.002 1 424 39 39 LEU CA C 54.446 0.021 1 425 39 39 LEU CB C 42.850 0.051 1 426 39 39 LEU CG C 26.538 0.044 1 427 39 39 LEU CD1 C 26.450 0.055 2 428 39 39 LEU CD2 C 23.360 0.073 2 429 39 39 LEU N N 122.600 0.019 1 430 40 40 GLY H H 7.934 0.001 1 431 40 40 GLY HA2 H 4.302 0.002 2 432 40 40 GLY HA3 H 3.860 0.015 2 433 40 40 GLY C C 174.438 0.004 1 434 40 40 GLY CA C 45.778 0.044 1 435 40 40 GLY N N 108.526 0.029 1 436 41 41 GLN H H 7.796 0.002 1 437 41 41 GLN HA H 4.462 0.003 1 438 41 41 GLN HB2 H 2.106 0.008 2 439 41 41 GLN HB3 H 1.591 0.006 2 440 41 41 GLN HG2 H 2.228 0.004 2 441 41 41 GLN HG3 H 2.228 0.003 2 442 41 41 GLN C C 174.101 0.001 1 443 41 41 GLN CA C 54.039 0.043 1 444 41 41 GLN CB C 30.070 0.03 1 445 41 41 GLN CG C 33.180 0.047 1 446 41 41 GLN N N 119.203 0.02 1 447 42 42 ASN H H 8.707 0.002 1 448 42 42 ASN HA H 5.205 0.002 1 449 42 42 ASN HB2 H 2.780 0.006 2 450 42 42 ASN HB3 H 2.542 0.002 2 451 42 42 ASN C C 172.128 0.0 1 452 42 42 ASN CA C 51.072 0.033 1 453 42 42 ASN CB C 39.337 0.011 1 454 42 42 ASN N N 118.012 0.029 1 455 43 43 PRO HA H 4.752 0.005 1 456 43 43 PRO HB2 H 2.104 0.006 2 457 43 43 PRO HB3 H 1.988 0.006 2 458 43 43 PRO HG2 H 1.988 0.001 1 459 43 43 PRO HG3 H 1.988 0.001 1 460 43 43 PRO HD2 H 3.690 0.001 2 461 43 43 PRO HD3 H 3.307 0.002 2 462 43 43 PRO C C 177.624 0.005 1 463 43 43 PRO CA C 62.285 0.023 1 464 43 43 PRO CB C 31.913 0.034 1 465 43 43 PRO CG C 27.278 0.031 1 466 43 43 PRO CD C 50.018 0.018 1 467 44 44 THR H H 8.824 0.003 1 468 44 44 THR HA H 4.437 0.006 1 469 44 44 THR HB H 4.751 0.008 1 470 44 44 THR HG2 H 1.376 0.014 1 471 44 44 THR C C 175.091 0.004 1 472 44 44 THR CA C 60.698 0.037 1 473 44 44 THR CB C 70.892 0.027 1 474 44 44 THR CG2 C 21.885 0.033 1 475 44 44 THR N N 114.676 0.034 1 476 45 45 GLU H H 8.881 0.002 1 477 45 45 GLU HA H 4.017 0.007 1 478 45 45 GLU HB2 H 2.064 0.007 2 479 45 45 GLU HB3 H 2.064 0.007 2 480 45 45 GLU HG2 H 2.384 0.019 2 481 45 45 GLU HG3 H 2.353 0.003 2 482 45 45 GLU C C 179.212 0.005 1 483 45 45 GLU CA C 59.997 0.035 1 484 45 45 GLU CB C 29.123 0.007 1 485 45 45 GLU CG C 36.441 . 1 486 45 45 GLU N N 121.792 0.031 1 487 46 46 ALA H H 8.353 0.002 1 488 46 46 ALA HA H 4.115 0.007 1 489 46 46 ALA HB H 1.411 0.004 1 490 46 46 ALA C C 180.151 0.001 1 491 46 46 ALA CA C 54.974 0.066 1 492 46 46 ALA CB C 18.314 0.065 1 493 46 46 ALA N N 122.440 0.024 1 494 47 47 GLU H H 7.773 0.002 1 495 47 47 GLU HA H 4.054 0.007 1 496 47 47 GLU HB2 H 2.302 0.006 2 497 47 47 GLU HB3 H 1.908 0.006 2 498 47 47 GLU HG2 H 2.366 0.0 2 499 47 47 GLU HG3 H 2.390 . 2 500 47 47 GLU C C 179.944 0.005 1 501 47 47 GLU CA C 58.891 0.024 1 502 47 47 GLU CB C 30.054 0.049 1 503 47 47 GLU CG C 37.100 . 1 504 47 47 GLU N N 120.330 0.029 1 505 48 48 LEU H H 8.362 0.004 1 506 48 48 LEU HA H 4.063 0.01 1 507 48 48 LEU HB2 H 1.803 0.005 2 508 48 48 LEU HB3 H 1.580 0.009 2 509 48 48 LEU HG H 1.645 0.015 1 510 48 48 LEU HD1 H 0.845 0.005 2 511 48 48 LEU HD2 H 0.838 0.001 2 512 48 48 LEU C C 178.363 0.003 1 513 48 48 LEU CA C 58.023 0.059 1 514 48 48 LEU CB C 41.826 0.06 1 515 48 48 LEU CG C 27.149 0.089 1 516 48 48 LEU CD1 C 24.216 0.019 2 517 48 48 LEU CD2 C 25.170 0.036 2 518 48 48 LEU N N 121.438 0.044 1 519 49 49 GLN H H 8.080 0.002 1 520 49 49 GLN HA H 3.909 0.004 1 521 49 49 GLN HB2 H 2.157 0.003 2 522 49 49 GLN HB3 H 2.176 0.013 2 523 49 49 GLN HG2 H 2.443 0.005 2 524 49 49 GLN HG3 H 2.443 0.005 2 525 49 49 GLN C C 178.218 0.004 1 526 49 49 GLN CA C 58.649 0.048 1 527 49 49 GLN CB C 28.164 0.036 1 528 49 49 GLN CG C 33.939 0.019 1 529 49 49 GLN N N 118.975 0.029 1 530 50 50 ASP H H 7.874 0.003 1 531 50 50 ASP HA H 4.457 0.005 1 532 50 50 ASP HB2 H 2.803 0.005 2 533 50 50 ASP HB3 H 2.700 0.003 2 534 50 50 ASP C C 179.039 0.004 1 535 50 50 ASP CA C 57.428 0.054 1 536 50 50 ASP CB C 40.377 0.022 1 537 50 50 ASP N N 120.321 0.03 1 538 51 51 MET H H 7.984 0.002 1 539 51 51 MET HA H 4.069 0.004 1 540 51 51 MET HB2 H 2.298 0.019 2 541 51 51 MET HB3 H 2.046 0.02 2 542 51 51 MET HG2 H 2.841 0.007 2 543 51 51 MET HG3 H 2.586 0.007 2 544 51 51 MET HE H 1.992 0.001 1 545 51 51 MET C C 178.434 0.01 1 546 51 51 MET CA C 59.711 0.046 1 547 51 51 MET CB C 34.076 0.033 1 548 51 51 MET CG C 32.914 0.04 1 549 51 51 MET CE C 17.438 0.043 1 550 51 51 MET N N 120.546 0.026 1 551 52 52 ILE H H 8.361 0.003 1 552 52 52 ILE HA H 3.509 0.005 1 553 52 52 ILE HB H 1.877 0.022 1 554 52 52 ILE HG12 H 0.832 0.001 2 555 52 52 ILE HG13 H 1.796 0.003 2 556 52 52 ILE HG2 H 0.939 0.007 1 557 52 52 ILE HD1 H 0.838 0.004 1 558 52 52 ILE C C 177.570 0.005 1 559 52 52 ILE CA C 65.422 0.018 1 560 52 52 ILE CB C 38.104 0.068 1 561 52 52 ILE CG1 C 30.521 0.037 1 562 52 52 ILE CG2 C 17.586 0.037 1 563 52 52 ILE CD1 C 13.720 0.065 1 564 52 52 ILE N N 120.495 0.026 1 565 53 53 ASN H H 8.306 0.003 1 566 53 53 ASN HA H 4.416 0.004 1 567 53 53 ASN HB2 H 2.961 0.011 2 568 53 53 ASN HB3 H 2.861 0.003 2 569 53 53 ASN C C 176.901 0.004 1 570 53 53 ASN CA C 55.345 0.019 1 571 53 53 ASN CB C 38.219 0.062 1 572 53 53 ASN N N 118.816 0.031 1 573 54 54 GLU H H 7.609 0.003 1 574 54 54 GLU HA H 4.171 0.007 1 575 54 54 GLU HB2 H 2.157 0.005 2 576 54 54 GLU HB3 H 2.157 0.005 2 577 54 54 GLU HG2 H 2.214 0.003 2 578 54 54 GLU HG3 H 2.420 0.008 2 579 54 54 GLU C C 177.893 0.005 1 580 54 54 GLU CA C 58.437 0.022 1 581 54 54 GLU CB C 30.193 0.031 1 582 54 54 GLU CG C 36.046 0.064 1 583 54 54 GLU N N 118.744 0.032 1 584 55 55 VAL H H 7.662 0.002 1 585 55 55 VAL HA H 4.372 0.008 1 586 55 55 VAL HB H 2.281 0.006 1 587 55 55 VAL HG1 H 1.009 0.002 2 588 55 55 VAL HG2 H 0.993 0.009 2 589 55 55 VAL C C 175.847 0.006 1 590 55 55 VAL CA C 62.346 0.039 1 591 55 55 VAL CB C 32.873 0.052 1 592 55 55 VAL CG1 C 20.452 0.019 2 593 55 55 VAL CG2 C 21.690 0.009 2 594 55 55 VAL N N 114.396 0.03 1 595 56 56 ASP H H 8.488 0.003 1 596 56 56 ASP HA H 5.039 0.004 1 597 56 56 ASP HB2 H 2.847 0.008 2 598 56 56 ASP HB3 H 2.432 0.007 2 599 56 56 ASP C C 176.968 0.002 1 600 56 56 ASP CA C 53.520 0.049 1 601 56 56 ASP CB C 40.776 0.023 1 602 56 56 ASP N N 123.355 0.023 1 603 57 57 ALA H H 8.179 0.004 1 604 57 57 ALA HA H 4.185 0.007 1 605 57 57 ALA HB H 1.461 0.004 1 606 57 57 ALA C C 179.091 0.003 1 607 57 57 ALA CA C 54.797 0.024 1 608 57 57 ALA CB C 18.953 0.018 1 609 57 57 ALA N N 126.433 0.034 1 610 58 58 ASP H H 8.453 0.003 1 611 58 58 ASP HA H 4.675 0.009 1 612 58 58 ASP HB2 H 2.793 . 2 613 58 58 ASP HB3 H 2.690 0.004 2 614 58 58 ASP C C 177.069 0.003 1 615 58 58 ASP CA C 54.487 0.038 1 616 58 58 ASP CB C 41.139 0.013 1 617 58 58 ASP N N 116.201 0.028 1 618 59 59 GLY H H 7.926 0.003 1 619 59 59 GLY HA2 H 3.934 0.016 2 620 59 59 GLY HA3 H 3.892 0.006 2 621 59 59 GLY C C 175.514 0.008 1 622 59 59 GLY CA C 46.764 0.059 1 623 59 59 GLY N N 110.386 0.025 1 624 60 60 ASN H H 9.271 0.006 1 625 60 60 ASN HA H 4.741 0.012 1 626 60 60 ASN HB2 H 2.910 0.005 2 627 60 60 ASN HB3 H 2.907 0.004 2 628 60 60 ASN C C 177.099 0.005 1 629 60 60 ASN CA C 54.323 0.035 1 630 60 60 ASN CB C 39.317 0.012 1 631 60 60 ASN N N 121.183 0.034 1 632 61 61 GLY H H 10.008 0.006 1 633 61 61 GLY HA2 H 4.156 0.012 2 634 61 61 GLY HA3 H 3.937 0.007 2 635 61 61 GLY C C 174.654 0.005 1 636 61 61 GLY CA C 45.906 0.047 1 637 61 61 GLY N N 111.543 0.026 1 638 62 62 THR H H 7.611 0.002 1 639 62 62 THR HA H 5.230 0.003 1 640 62 62 THR HB H 4.124 0.008 1 641 62 62 THR HG2 H 1.092 0.004 1 642 62 62 THR C C 172.872 0.007 1 643 62 62 THR CA C 59.712 0.016 1 644 62 62 THR CB C 72.648 0.057 1 645 62 62 THR CG2 C 21.740 0.046 1 646 62 62 THR N N 112.226 0.033 1 647 63 63 ILE H H 8.939 0.003 1 648 63 63 ILE HA H 4.632 0.005 1 649 63 63 ILE HB H 1.805 0.009 1 650 63 63 ILE HG12 H 1.100 0.002 2 651 63 63 ILE HG13 H 1.572 0.002 2 652 63 63 ILE HG2 H 1.105 0.006 1 653 63 63 ILE HD1 H 0.890 0.003 1 654 63 63 ILE C C 174.465 0.004 1 655 63 63 ILE CA C 59.912 0.056 1 656 63 63 ILE CB C 41.760 0.012 1 657 63 63 ILE CG1 C 27.219 0.008 1 658 63 63 ILE CG2 C 17.657 0.063 1 659 63 63 ILE CD1 C 15.548 0.042 1 660 63 63 ILE N N 120.178 0.027 1 661 64 64 ASP H H 8.464 0.014 1 662 64 64 ASP HA H 5.584 0.006 1 663 64 64 ASP HB2 H 3.217 0.006 2 664 64 64 ASP HB3 H 2.778 0.008 2 665 64 64 ASP C C 176.111 0.001 1 666 64 64 ASP CA C 51.925 0.014 1 667 64 64 ASP CB C 42.152 0.035 1 668 64 64 ASP N N 125.690 0.056 1 669 65 65 PHE H H 8.678 0.002 1 670 65 65 PHE HA H 3.834 0.005 1 671 65 65 PHE HB2 H 2.962 0.001 2 672 65 65 PHE HB3 H 2.434 0.004 2 673 65 65 PHE HD1 H 6.481 0.002 1 674 65 65 PHE HD2 H 6.481 0.002 1 675 65 65 PHE HE1 H 7.148 0.013 1 676 65 65 PHE HE2 H 7.148 0.013 1 677 65 65 PHE HZ H 7.424 . 1 678 65 65 PHE C C 173.722 0.0 1 679 65 65 PHE CA C 62.948 0.043 1 680 65 65 PHE CB C 36.444 0.022 1 681 65 65 PHE CD1 C 132.471 0.027 1 682 65 65 PHE CD2 C 132.471 0.027 1 683 65 65 PHE CE1 C 131.178 0.025 1 684 65 65 PHE CE2 C 131.178 0.025 1 685 65 65 PHE CZ C 130.048 . 1 686 65 65 PHE N N 119.970 0.024 1 687 66 66 PRO HA H 3.904 0.005 1 688 66 66 PRO HB2 H 2.265 0.005 2 689 66 66 PRO HB3 H 1.925 0.006 2 690 66 66 PRO HG2 H 2.224 0.002 2 691 66 66 PRO HG3 H 1.926 0.0 2 692 66 66 PRO HD2 H 3.832 0.002 2 693 66 66 PRO HD3 H 3.874 0.004 2 694 66 66 PRO C C 179.955 0.001 1 695 66 66 PRO CA C 66.528 0.018 1 696 66 66 PRO CB C 30.696 0.068 1 697 66 66 PRO CG C 28.608 0.036 1 698 66 66 PRO CD C 49.493 0.015 1 699 67 67 GLU H H 8.140 0.003 1 700 67 67 GLU HA H 4.071 0.008 1 701 67 67 GLU HB2 H 2.525 0.009 2 702 67 67 GLU HB3 H 1.970 0.01 2 703 67 67 GLU HG2 H 2.454 0.006 2 704 67 67 GLU HG3 H 2.682 0.007 2 705 67 67 GLU C C 179.029 0.004 1 706 67 67 GLU CA C 59.155 0.05 1 707 67 67 GLU CB C 29.324 0.059 1 708 67 67 GLU CG C 35.948 0.042 1 709 67 67 GLU N N 119.036 0.025 1 710 68 68 PHE H H 8.514 0.004 1 711 68 68 PHE HA H 4.100 0.006 1 712 68 68 PHE HB2 H 3.228 0.011 2 713 68 68 PHE HB3 H 3.131 0.006 2 714 68 68 PHE HD1 H 6.943 0.003 1 715 68 68 PHE HD2 H 6.943 0.003 1 716 68 68 PHE HZ H 7.018 . 1 717 68 68 PHE C C 176.836 0.004 1 718 68 68 PHE CA C 61.487 0.037 1 719 68 68 PHE CB C 39.523 0.055 1 720 68 68 PHE CD1 C 132.011 0.028 1 721 68 68 PHE CD2 C 132.011 0.028 1 722 68 68 PHE N N 123.913 0.023 1 723 69 69 LEU H H 8.490 0.003 1 724 69 69 LEU HA H 3.368 0.006 1 725 69 69 LEU HB2 H 1.480 0.005 2 726 69 69 LEU HB3 H 1.215 0.006 2 727 69 69 LEU HG H 0.963 0.006 1 728 69 69 LEU HD1 H 0.747 0.003 2 729 69 69 LEU HD2 H 0.698 0.002 2 730 69 69 LEU C C 179.446 0.003 1 731 69 69 LEU CA C 57.782 0.023 1 732 69 69 LEU CB C 41.139 0.037 1 733 69 69 LEU CG C 25.643 0.02 1 734 69 69 LEU CD1 C 24.145 0.071 2 735 69 69 LEU CD2 C 25.666 0.052 2 736 69 69 LEU N N 120.013 0.027 1 737 70 70 THR H H 7.747 0.001 1 738 70 70 THR HA H 3.814 0.006 1 739 70 70 THR HB H 4.308 0.003 1 740 70 70 THR HG2 H 1.220 0.003 1 741 70 70 THR C C 176.684 0.005 1 742 70 70 THR CA C 66.488 0.037 1 743 70 70 THR CB C 68.487 0.034 1 744 70 70 THR CG2 C 21.857 0.022 1 745 70 70 THR N N 116.839 0.024 1 746 71 71 MET H H 7.755 0.002 1 747 71 71 MET HA H 3.965 0.005 1 748 71 71 MET HB2 H 2.046 0.006 2 749 71 71 MET HB3 H 1.947 0.004 2 750 71 71 MET HG2 H 2.418 0.004 2 751 71 71 MET HG3 H 2.640 0.007 2 752 71 71 MET HE H 1.955 0.002 1 753 71 71 MET C C 178.605 0.009 1 754 71 71 MET CA C 58.975 0.033 1 755 71 71 MET CB C 32.495 0.048 1 756 71 71 MET CG C 32.451 0.06 1 757 71 71 MET CE C 18.273 0.052 1 758 71 71 MET N N 122.765 0.033 1 759 72 72 MET H H 8.028 0.002 1 760 72 72 MET HA H 4.051 0.004 1 761 72 72 MET HB2 H 1.513 0.005 2 762 72 72 MET HB3 H 1.368 0.009 2 763 72 72 MET HG2 H 1.196 0.008 2 764 72 72 MET HG3 H 1.053 0.005 2 765 72 72 MET HE H 1.434 0.008 1 766 72 72 MET C C 178.579 0.004 1 767 72 72 MET CA C 55.867 0.054 1 768 72 72 MET CB C 30.970 0.049 1 769 72 72 MET CG C 31.937 0.048 1 770 72 72 MET CE C 17.042 0.018 1 771 72 72 MET N N 118.796 0.031 1 772 73 73 ALA H H 8.294 0.002 1 773 73 73 ALA HA H 4.035 0.005 1 774 73 73 ALA HB H 1.435 0.003 1 775 73 73 ALA C C 179.752 0.003 1 776 73 73 ALA CA C 54.817 0.036 1 777 73 73 ALA CB C 18.059 0.052 1 778 73 73 ALA N N 122.424 0.025 1 779 74 74 ARG H H 7.480 0.002 1 780 74 74 ARG HA H 4.078 0.006 1 781 74 74 ARG HB2 H 1.941 0.005 1 782 74 74 ARG HB3 H 1.941 0.005 1 783 74 74 ARG HG2 H 1.796 0.004 2 784 74 74 ARG HG3 H 1.663 0.003 2 785 74 74 ARG HD2 H 3.187 0.005 2 786 74 74 ARG HD3 H 3.185 0.004 2 787 74 74 ARG C C 178.062 0.004 1 788 74 74 ARG CA C 58.621 0.057 1 789 74 74 ARG CB C 30.272 0.072 1 790 74 74 ARG CG C 27.297 0.047 1 791 74 74 ARG CD C 43.664 0.022 1 792 74 74 ARG N N 118.162 0.028 1 793 75 75 LYS H H 7.735 0.002 1 794 75 75 LYS HA H 4.263 0.011 1 795 75 75 LYS HB2 H 1.946 0.005 2 796 75 75 LYS HB3 H 1.788 0.007 2 797 75 75 LYS HG2 H 1.453 0.008 2 798 75 75 LYS HG3 H 1.458 0.007 2 799 75 75 LYS HD2 H 1.616 0.006 2 800 75 75 LYS HD3 H 1.714 0.003 2 801 75 75 LYS C C 177.728 0.006 1 802 75 75 LYS CA C 56.567 0.061 1 803 75 75 LYS CB C 31.771 0.054 1 804 75 75 LYS CG C 24.308 0.058 1 805 75 75 LYS CD C 28.119 0.063 1 806 75 75 LYS CE C 41.759 . 1 807 75 75 LYS N N 119.629 0.027 1 808 76 76 MET H H 7.956 0.002 1 809 76 76 MET HA H 4.348 0.006 1 810 76 76 MET HB2 H 2.235 0.006 2 811 76 76 MET HB3 H 2.042 0.004 2 812 76 76 MET HG2 H 2.678 0.008 2 813 76 76 MET HG3 H 2.624 0.011 2 814 76 76 MET C C 176.510 0.005 1 815 76 76 MET CA C 56.393 0.033 1 816 76 76 MET CB C 33.011 0.062 1 817 76 76 MET CG C 32.237 0.006 1 818 76 76 MET N N 119.435 0.024 1 819 77 77 LYS H H 7.780 0.002 1 820 77 77 LYS HA H 4.315 0.005 1 821 77 77 LYS HB2 H 1.892 0.009 2 822 77 77 LYS HB3 H 1.892 0.009 2 823 77 77 LYS HG2 H 1.505 0.009 2 824 77 77 LYS HG3 H 1.489 0.004 2 825 77 77 LYS HD2 H 1.724 0.0 1 826 77 77 LYS HD3 H 1.724 0.0 1 827 77 77 LYS HE2 H 3.033 0.0 1 828 77 77 LYS HE3 H 3.033 0.0 1 829 77 77 LYS C C 176.602 0.004 1 830 77 77 LYS CA C 56.853 0.038 1 831 77 77 LYS CB C 33.011 0.038 1 832 77 77 LYS CG C 24.448 0.019 1 833 77 77 LYS CD C 29.091 0.043 1 834 77 77 LYS CE C 42.114 . 1 835 77 77 LYS N N 122.173 0.035 1 836 78 78 ASP H H 8.364 0.002 1 837 78 78 ASP HA H 4.712 0.006 1 838 78 78 ASP HB2 H 2.819 . 2 839 78 78 ASP HB3 H 2.717 . 2 840 78 78 ASP C C 176.749 0.003 1 841 78 78 ASP CA C 54.687 0.03 1 842 78 78 ASP CB C 41.077 0.003 1 843 78 78 ASP N N 123.507 0.025 1 844 79 79 THR H H 8.183 0.002 1 845 79 79 THR HA H 4.326 0.004 1 846 79 79 THR HB H 4.291 0.006 1 847 79 79 THR HG2 H 1.252 0.002 1 848 79 79 THR C C 174.610 0.005 1 849 79 79 THR CA C 62.515 0.043 1 850 79 79 THR CB C 69.767 0.035 1 851 79 79 THR CG2 C 21.767 0.05 1 852 79 79 THR N N 116.211 0.028 1 853 80 80 ASP H H 8.477 0.002 1 854 80 80 ASP HA H 4.706 0.004 1 855 80 80 ASP HB2 H 2.795 0.008 2 856 80 80 ASP HB3 H 2.745 0.006 2 857 80 80 ASP C C 176.848 0.002 1 858 80 80 ASP CA C 54.779 0.047 1 859 80 80 ASP CB C 41.242 0.001 1 860 80 80 ASP N N 124.597 0.032 1 861 81 81 SER H H 8.462 0.002 1 862 81 81 SER HA H 4.418 0.007 1 863 81 81 SER HB2 H 4.036 0.002 2 864 81 81 SER HB3 H 3.968 0.005 2 865 81 81 SER C C 175.403 0.004 1 866 81 81 SER CA C 59.835 0.061 1 867 81 81 SER CB C 63.617 0.037 1 868 81 81 SER N N 118.499 0.027 1 869 82 82 GLU H H 8.459 0.003 1 870 82 82 GLU CA C 59.141 . 1 871 82 82 GLU N N 123.324 0.023 1 872 95 95 ASP H H 8.604 0.002 1 873 95 95 ASP HA H 4.757 0.003 1 874 95 95 ASP HB2 H 2.782 . 2 875 95 95 ASP HB3 H 2.747 . 2 876 95 95 ASP C C 176.848 0.004 1 877 95 95 ASP CA C 54.365 0.041 1 878 95 95 ASP CB C 41.162 0.01 1 879 95 95 ASP N N 118.035 . 1 880 96 96 GLY H H 8.051 0.005 1 881 96 96 GLY C C 175.162 0.0 1 882 96 96 GLY CA C 46.838 0.012 1 883 96 96 GLY N N 111.350 0.037 1 884 107 107 HIS HB2 H 3.287 . 2 885 107 107 HIS HB3 H 3.145 . 2 886 107 107 HIS CB C 29.394 0.058 1 887 112 112 LEU HA H 4.350 0.005 1 888 112 112 LEU HB2 H 1.750 0.005 2 889 112 112 LEU HB3 H 1.602 0.003 2 890 112 112 LEU HD1 H 0.799 0.002 2 891 112 112 LEU HD2 H 0.785 . 2 892 112 112 LEU C C 177.663 0.003 1 893 112 112 LEU CA C 55.350 0.018 1 894 112 112 LEU CB C 42.699 0.038 1 895 112 112 LEU CD1 C 26.228 0.033 2 896 112 112 LEU CD2 C 23.178 . 2 897 113 113 GLY H H 8.179 0.004 1 898 113 113 GLY HA2 H 3.960 . 2 899 113 113 GLY HA3 H 3.928 0.02 2 900 113 113 GLY C C 174.694 0.004 1 901 113 113 GLY CA C 46.175 0.021 1 902 113 113 GLY N N 109.455 0.031 1 903 114 114 GLU H H 8.186 0.004 1 904 114 114 GLU HA H 4.294 0.003 1 905 114 114 GLU HB2 H 2.094 0.005 2 906 114 114 GLU HB3 H 1.936 0.006 2 907 114 114 GLU HG2 H 2.269 0.0 2 908 114 114 GLU HG3 H 2.283 0.005 2 909 114 114 GLU C C 176.305 0.003 1 910 114 114 GLU CA C 56.567 0.037 1 911 114 114 GLU CB C 29.661 0.02 1 912 114 114 GLU CG C 35.941 0.039 1 913 114 114 GLU N N 121.384 0.052 1 914 115 115 LYS H H 8.258 0.003 1 915 115 115 LYS HA H 4.246 . 1 916 115 115 LYS C C 176.237 0.0 1 917 115 115 LYS CA C 56.700 0.019 1 918 115 115 LYS CB C 32.710 . 1 919 115 115 LYS N N 121.792 0.05 1 920 127 127 GLU HA H 4.206 0.007 1 921 127 127 GLU CA C 57.182 0.051 1 922 127 127 GLU CB C 29.736 . 1 923 128 128 ALA H H 7.698 0.006 1 924 128 128 ALA HA H 4.307 0.005 1 925 128 128 ALA HB H 1.417 0.006 1 926 128 128 ALA C C 177.281 0.002 1 927 128 128 ALA CA C 52.599 0.074 1 928 128 128 ALA CB C 19.503 0.059 1 929 128 128 ALA N N 123.446 0.033 1 930 129 129 ASP H H 8.367 0.003 1 931 129 129 ASP HA H 4.674 0.005 1 932 129 129 ASP HB2 H 2.848 0.007 2 933 129 129 ASP HB3 H 2.619 0.004 2 934 129 129 ASP C C 175.886 0.003 1 935 129 129 ASP CA C 54.359 0.021 1 936 129 129 ASP CB C 40.699 0.038 1 937 129 129 ASP N N 121.341 0.052 1 938 130 130 ILE H H 7.919 0.003 1 939 130 130 ILE HA H 4.428 0.007 1 940 130 130 ILE HB H 1.857 0.006 1 941 130 130 ILE HG12 H 1.138 0.01 2 942 130 130 ILE HG13 H 1.542 0.005 2 943 130 130 ILE HG2 H 0.956 . 1 944 130 130 ILE HD1 H 0.868 0.008 1 945 130 130 ILE C C 176.765 0.004 1 946 130 130 ILE CA C 61.208 0.059 1 947 130 130 ILE CB C 39.263 0.029 1 948 130 130 ILE CG1 C 27.265 0.031 1 949 130 130 ILE CG2 C 17.507 . 1 950 130 130 ILE CD1 C 13.361 0.025 1 951 130 130 ILE N N 122.284 0.047 1 952 131 131 ASP H H 8.578 0.003 1 953 131 131 ASP HA H 4.732 0.005 1 954 131 131 ASP HB2 H 2.832 . 2 955 131 131 ASP HB3 H 2.652 . 2 956 131 131 ASP C C 177.680 0.004 1 957 131 131 ASP CA C 53.793 0.009 1 958 131 131 ASP CB C 41.340 0.01 1 959 131 131 ASP N N 124.784 0.049 1 960 132 132 GLY H H 8.283 0.002 1 961 132 132 GLY HA2 H 3.969 0.008 2 962 132 132 GLY HA3 H 3.922 0.009 2 963 132 132 GLY C C 174.585 0.007 1 964 132 132 GLY CA C 46.361 0.006 1 965 132 132 GLY N N 109.312 0.034 1 966 133 133 ASP H H 8.354 0.003 1 967 133 133 ASP HA H 4.800 0.005 1 968 133 133 ASP HB2 H 2.795 . 2 969 133 133 ASP HB3 H 2.683 . 2 970 133 133 ASP C C 176.926 0.004 1 971 133 133 ASP CA C 53.898 0.021 1 972 133 133 ASP CB C 41.488 0.013 1 973 133 133 ASP N N 120.997 0.041 1 974 134 134 GLY H H 8.603 0.003 1 975 134 134 GLY HA2 H 4.128 0.002 2 976 134 134 GLY HA3 H 3.803 0.01 2 977 134 134 GLY C C 174.173 0.004 1 978 134 134 GLY CA C 45.872 0.05 1 979 134 134 GLY N N 110.635 0.025 1 980 135 135 GLN H H 8.337 0.005 1 981 135 135 GLN C C 175.090 0.0 1 982 135 135 GLN CA C 55.083 0.001 1 983 135 135 GLN CB C 30.576 . 1 984 135 135 GLN N N 121.128 0.039 1 985 146 146 THR H H 7.764 0.007 1 986 146 146 THR HA H 4.348 0.009 1 987 146 146 THR HB H 4.346 0.01 1 988 146 146 THR HG2 H 1.253 0.003 1 989 146 146 THR CA C 62.355 0.072 1 990 146 146 THR CB C 69.825 0.046 1 991 146 146 THR CG2 C 21.700 0.029 1 992 146 146 THR N N 111.883 0.046 1 993 147 147 ALA H H 7.695 0.006 1 994 147 147 ALA HA H 4.385 0.003 1 995 147 147 ALA HB H 1.460 0.003 1 996 147 147 ALA C C 176.766 0.004 1 997 147 147 ALA CA C 52.798 0.02 1 998 147 147 ALA CB C 19.092 0.043 1 999 147 147 ALA N N 127.288 0.014 1 1000 148 148 LYS H H 7.773 0.004 1 1001 148 148 LYS HA H 4.176 . 1 1002 148 148 LYS HB2 H 1.872 0.0 2 1003 148 148 LYS HB3 H 1.753 0.001 2 1004 148 148 LYS C C 181.488 0.0 1 1005 148 148 LYS CA C 57.595 0.016 1 1006 148 148 LYS CB C 33.692 0.062 1 1007 148 148 LYS N N 127.054 0.035 1 stop_ save_