data_25344 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Calcium bound calmodulin C-terminal domain, E140Q mutant ; _BMRB_accession_number 25344 _BMRB_flat_file_name bmr25344.str _Entry_type original _Submission_date 2014-11-14 _Accession_date 2014-11-14 _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 Lundstrom Patrik . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 397 "13C chemical shifts" 305 "15N chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-08-19 update BMRB 'update entry citation' 2014-12-16 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25345 'PfCDPK3 CLD(B)' stop_ _Original_release_date 2015-08-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Fast and accurate resonance assignment of small-to-large proteins by combining automated and manual approaches ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25569628 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Niklasson Markus . . 2 Ahlner Alexandra . . 3 Andresen Cecilia . . 4 Marsh Joseph A. . 5 Lundstrom Patrik . . stop_ _Journal_abbreviation 'PLOS Comput. Biol.' _Journal_volume 11 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e1004022 _Page_last e1004022 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CaM Tr2C, monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $CaM_E140Q_Tr2C 'calcium ion' $entity_CA 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_E140Q_Tr2C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CaM_E140Q_Tr2C _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 73 _Mol_residue_sequence ; MKDTDSEEEIREAFRVFDKD GNGYISAAELRHVMTNLGEK LTDEEVDEMIREADIDGDGQ VNYEQFVQMMTAK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 76 MET 2 77 LYS 3 78 ASP 4 79 THR 5 80 ASP 6 81 SER 7 82 GLU 8 83 GLU 9 84 GLU 10 85 ILE 11 86 ARG 12 87 GLU 13 88 ALA 14 89 PHE 15 90 ARG 16 91 VAL 17 92 PHE 18 93 ASP 19 94 LYS 20 95 ASP 21 96 GLY 22 97 ASN 23 98 GLY 24 99 TYR 25 100 ILE 26 101 SER 27 102 ALA 28 103 ALA 29 104 GLU 30 105 LEU 31 106 ARG 32 107 HIS 33 108 VAL 34 109 MET 35 110 THR 36 111 ASN 37 112 LEU 38 113 GLY 39 114 GLU 40 115 LYS 41 116 LEU 42 117 THR 43 118 ASP 44 119 GLU 45 120 GLU 46 121 VAL 47 122 ASP 48 123 GLU 49 124 MET 50 125 ILE 51 126 ARG 52 127 GLU 53 128 ALA 54 129 ASP 55 130 ILE 56 131 ASP 57 132 GLY 58 133 ASP 59 134 GLY 60 135 GLN 61 136 VAL 62 137 ASN 63 138 TYR 64 139 GLU 65 140 GLN 66 141 PHE 67 142 VAL 68 143 GLN 69 144 MET 70 145 MET 71 146 THR 72 147 ALA 73 148 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 11440 entity 97.26 72 97.18 98.59 1.54e-40 BMRB 16994 cCaMF92E 100.00 94 97.26 98.63 9.84e-42 BMRB 17881 isolcated_c_domain_of_calmodulin 97.26 71 98.59 100.00 1.74e-41 BMRB 17981 isolcated_c_domain_of_calmodulin 97.26 71 98.59 100.00 1.74e-41 BMRB 17982 isolcated_c_domain_of_calmodulin 97.26 71 98.59 100.00 1.74e-41 BMRB 17983 isolcated_c_domain_of_calmodulin 97.26 71 98.59 100.00 1.74e-41 BMRB 18084 "Calmodulin C-Lobe" 91.78 67 98.51 100.00 1.56e-38 BMRB 18323 entity 97.26 71 98.59 100.00 1.74e-41 BMRB 19376 "Calmodulin, C-terminal domain" 100.00 75 97.26 98.63 3.40e-42 PDB 1CMF "Nmr Solution Structure Of Apo Calmodulin Carboxy-Terminal Domain" 100.00 73 98.63 100.00 5.24e-43 PDB 1CMG "Nmr Solution Structure Of Calcium-Loaded Calmodulin Carboxy- Terminal Domain" 100.00 73 98.63 100.00 5.24e-43 PDB 1F71 "Refined Solution Structure Of Calmodulin C-Terminal Domain" 91.78 67 98.51 100.00 1.56e-38 PDB 1FW4 "Crystal Structure Of E. Coli Fragment Tr2c From Calmodulin To 1.7 A Resolution" 97.26 71 98.59 100.00 1.74e-41 PDB 1J7P "Solution Structure Of Calcium Calmodulin C-Terminal Domain" 91.78 67 98.51 100.00 1.56e-38 PDB 1YRT "Crystal Structure Analysis Of The Adenylyl Cyclaes Catalytic Domain Of Adenylyl Cyclase Toxin Of Bordetella Pertussis In Presen" 100.00 74 98.63 100.00 4.10e-43 PDB 1YRU "Crystal Structure Analysis Of The Adenylyl Cyclaes Catalytic Domain Of Adenylyl Cyclase Toxin Of Bordetella Pertussis In Presen" 100.00 74 98.63 100.00 4.10e-43 PDB 1ZOT "Crystal Structure Analysis Of The CyaaC-Cam With Pmeapp" 94.52 69 98.55 100.00 4.27e-40 PDB 2COL "Crystal Structure Analysis Of CyaaC-Cam With Pyrophosphate" 91.78 67 98.51 100.00 1.55e-38 PDB 2HF5 "The Structure And Function Of A Novel Two-Site Calcium- Binding Fragment Of Calmodulin" 52.05 68 100.00 100.00 2.01e-17 PDB 2K3S "Haddock-Derived Structure Of The Ch-Domain Of The Smoothelin-Like 1 Complexed With The C-Domain Of Apocalmodulin" 91.78 67 98.51 100.00 1.56e-38 PDB 2KUH "Halothane Binds To Druggable Sites In Calcium-calmodulin: Solution Structure Of Halothane-cam C-terminal Domain" 91.78 67 98.51 100.00 1.56e-38 PDB 2KZ2 "Calmodulin, C-terminal Domain, F92e Mutant" 100.00 94 97.26 98.63 9.84e-42 PDB 2LLQ "Solution Nmr-derived Structure Of Calmodulin C-lobe Bound With Er Alpha Peptide" 91.78 67 98.51 100.00 1.56e-38 PDB 2LQP "Nmr Solution Structure Of The Ca2+-Calmodulin C-Terminal Domain In A Complex With A Peptide (Nscate) From The L-Type Voltage-Ga" 97.26 71 98.59 100.00 1.74e-41 PDB 2RRT "Solution Structure Of Magnesium-Bound Form Of Calmodulin C-Domain E104dE140D MUTANT" 97.26 72 97.18 98.59 1.54e-40 PDB 4BYA "Calmodulin, C-terminal Domain, M144h Mutant" 100.00 75 97.26 98.63 3.40e-42 PDB 4RJD "Tfp Bound In Alternate Orientations To Calcium-saturated Calmodulin C- Domains" 90.41 66 98.48 100.00 9.26e-38 DBJ BAC39089 "unnamed protein product [Mus musculus]" 100.00 80 97.26 98.63 5.90e-42 DBJ BAF45809 "calmodulin, partial [Thunnus thynnus]" 80.82 66 100.00 100.00 2.11e-32 DBJ BAI66109 "calmodulin [Oryzias latipes]" 56.16 56 97.56 97.56 1.33e-18 DBJ BAI66110 "calmodulin [Oryzias latipes]" 56.16 56 97.56 97.56 1.33e-18 DBJ BAI66111 "calmodulin [Oryzias latipes]" 56.16 56 100.00 100.00 1.32e-19 EMBL CAB51566 "calmodulin [Drosophila melanogaster]" 87.67 80 98.44 100.00 8.67e-36 GB AAH10730 "Calm2 protein, partial [Mus musculus]" 100.00 97 98.63 100.00 9.60e-43 GB AAO17827 "calmodulin, partial [Paralichthys olivaceus]" 89.04 65 98.46 100.00 2.30e-37 GB AAQ14324 "calmodulin 1, partial [Sus scrofa]" 100.00 77 98.63 100.00 4.03e-43 GB AAX61134 "calmodulin [Oreochromis mossambicus]" 58.90 43 97.67 100.00 2.30e-20 GB AAY87961 "calmodulin [Prochilodus rubrotaeniatus]" 52.05 41 100.00 100.00 1.02e-17 REF XP_001687795 "Anopheles gambiae str. PEST AGAP012844-PA [Anopheles gambiae str. PEST]" 87.67 98 98.44 100.00 6.16e-36 REF XP_001869425 "calmodulin [Culex quinquefasciatus]" 87.67 66 98.44 100.00 6.07e-36 REF XP_007442524 "PREDICTED: calmodulin-like [Python bivittatus]" 100.00 136 98.63 100.00 3.10e-42 REF XP_010190430 "PREDICTED: calmodulin-like, partial [Mesitornis unicolor]" 100.00 89 98.63 100.00 6.63e-43 REF XP_011906627 "PREDICTED: calmodulin-like [Cercocebus atys]" 87.67 90 100.00 100.00 1.20e-36 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CaM_E140Q_Tr2C 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_E140Q_Tr2C 'recombinant technology' . Escherichia coli BL21(DE3) . 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_E140Q_Tr2C 0.7 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' CaCl2 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_COMPASS _Saveframe_category software _Name COMPASS _Version . loop_ _Vendor _Address _Electronic_address 'Niklasson, Ahlner, Andresen, Marsh, Lundstrom' . http://www.liu.se/forskning/foass/tidigare-foass/patrik-lundstrom/software?l=en stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address 'Goddard, T.D. and Kneller G.D.' . https://www.cgl.ucsf.edu/home/sparky/ stop_ loop_ _Task 'peak picking' visulaization stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_(H)C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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' 20 . mM pH 6.0 0.05 pH pressure 1 . atm temperature 308 0.1 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $COMPASS $SPARKY stop_ loop_ _Experiment_label '3D HN(CA)CO' '3D HNCACB' '3D H(CCO)NH' '3D (H)C(CO)NH' '3D 1H-13C NOESY aromatic' 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 'subunit 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 76 1 MET HE H 2.115 0.000 1 2 76 1 MET CE C 17.031 0.000 1 3 77 2 LYS HA H 4.396 0.000 1 4 77 2 LYS HB2 H 1.863 0.000 2 5 77 2 LYS HB3 H 1.809 0.000 2 6 77 2 LYS HG2 H 1.457 0.000 1 7 77 2 LYS HG3 H 1.457 0.000 1 8 77 2 LYS HD2 H 1.703 0.000 1 9 77 2 LYS HD3 H 1.703 0.000 1 10 77 2 LYS C C 175.917 0.000 1 11 77 2 LYS CA C 56.734 0.035 1 12 77 2 LYS CB C 33.346 0.048 1 13 77 2 LYS CG C 24.499 0.000 1 14 77 2 LYS CD C 29.227 0.000 1 15 78 3 ASP H H 8.540 0.001 1 16 78 3 ASP HA H 4.643 0.000 1 17 78 3 ASP HB2 H 2.771 0.000 2 18 78 3 ASP HB3 H 2.700 0.000 2 19 78 3 ASP C C 176.371 0.001 1 20 78 3 ASP CA C 54.689 0.019 1 21 78 3 ASP CB C 41.071 0.079 1 22 78 3 ASP N N 121.856 0.003 1 23 79 4 THR H H 8.019 0.001 1 24 79 4 THR HA H 4.325 0.000 1 25 79 4 THR HB H 4.297 0.000 1 26 79 4 THR HG2 H 1.204 0.000 1 27 79 4 THR C C 174.559 0.001 1 28 79 4 THR CA C 61.949 0.023 1 29 79 4 THR CB C 69.600 0.008 1 30 79 4 THR CG2 C 21.810 0.023 1 31 79 4 THR N N 113.289 0.011 1 32 80 5 ASP H H 8.335 0.001 1 33 80 5 ASP HA H 4.726 0.000 1 34 80 5 ASP HB2 H 2.733 0.000 1 35 80 5 ASP HB3 H 2.733 0.000 1 36 80 5 ASP C C 176.452 0.000 1 37 80 5 ASP CA C 54.735 0.020 1 38 80 5 ASP CB C 41.310 0.085 1 39 80 5 ASP N N 122.781 0.008 1 40 81 6 SER H H 8.295 0.001 1 41 81 6 SER HA H 4.520 0.000 1 42 81 6 SER HB2 H 4.082 0.000 2 43 81 6 SER HB3 H 3.975 0.000 2 44 81 6 SER C C 175.295 0.000 1 45 81 6 SER CA C 58.804 0.066 1 46 81 6 SER CB C 64.119 0.072 1 47 81 6 SER N N 116.327 0.006 1 48 82 7 GLU H H 8.619 0.002 1 49 82 7 GLU HA H 4.028 0.000 1 50 82 7 GLU HB2 H 2.105 0.000 1 51 82 7 GLU HB3 H 2.105 0.000 1 52 82 7 GLU HG2 H 2.338 0.000 2 53 82 7 GLU HG3 H 2.289 0.000 2 54 82 7 GLU C C 177.879 0.003 1 55 82 7 GLU CA C 59.461 0.039 1 56 82 7 GLU CB C 29.578 0.069 1 57 82 7 GLU CG C 36.414 0.000 1 58 82 7 GLU N N 122.995 0.006 1 59 83 8 GLU H H 8.368 0.001 1 60 83 8 GLU HA H 4.072 0.000 1 61 83 8 GLU HB2 H 2.087 0.000 2 62 83 8 GLU HB3 H 2.055 0.000 2 63 83 8 GLU HG2 H 2.365 0.000 1 64 83 8 GLU HG3 H 2.365 0.000 1 65 83 8 GLU C C 178.714 0.010 1 66 83 8 GLU CA C 59.556 0.020 1 67 83 8 GLU CB C 29.335 0.054 1 68 83 8 GLU CG C 36.143 0.000 1 69 83 8 GLU N N 118.674 0.006 1 70 84 9 GLU H H 7.981 0.001 1 71 84 9 GLU HA H 4.114 0.000 1 72 84 9 GLU HB2 H 2.194 0.000 2 73 84 9 GLU HB3 H 2.101 0.000 2 74 84 9 GLU HG2 H 2.371 0.000 2 75 84 9 GLU HG3 H 2.338 0.000 2 76 84 9 GLU C C 179.608 0.005 1 77 84 9 GLU CA C 59.354 0.034 1 78 84 9 GLU CB C 29.680 0.032 1 79 84 9 GLU N N 119.072 0.008 1 80 85 10 ILE H H 8.001 0.001 1 81 85 10 ILE HA H 3.831 0.000 1 82 85 10 ILE HB H 2.033 0.000 1 83 85 10 ILE HG12 H 1.731 0.000 2 84 85 10 ILE HG13 H 1.054 0.000 2 85 85 10 ILE HG2 H 1.008 0.001 1 86 85 10 ILE HD1 H 0.776 0.000 1 87 85 10 ILE C C 177.359 0.003 1 88 85 10 ILE CA C 64.841 0.016 1 89 85 10 ILE CB C 37.731 0.041 1 90 85 10 ILE CG1 C 29.242 0.000 1 91 85 10 ILE CG2 C 19.151 0.017 1 92 85 10 ILE CD1 C 13.433 0.040 1 93 85 10 ILE N N 121.284 0.020 1 94 86 11 ARG H H 8.388 0.001 1 95 86 11 ARG HA H 4.082 0.000 1 96 86 11 ARG HB2 H 2.064 0.000 2 97 86 11 ARG HB3 H 1.951 0.000 2 98 86 11 ARG HG2 H 1.724 0.000 2 99 86 11 ARG HG3 H 1.609 0.000 2 100 86 11 ARG HD2 H 3.159 0.000 1 101 86 11 ARG HD3 H 3.159 0.000 1 102 86 11 ARG C C 179.139 0.003 1 103 86 11 ARG CA C 60.530 0.023 1 104 86 11 ARG CB C 30.218 0.035 1 105 86 11 ARG CG C 28.310 0.000 1 106 86 11 ARG CD C 43.380 0.000 1 107 86 11 ARG N N 120.688 0.006 1 108 87 12 GLU H H 8.073 0.002 1 109 87 12 GLU HA H 4.147 0.000 1 110 87 12 GLU HB2 H 2.127 0.000 2 111 87 12 GLU HB3 H 2.076 0.000 2 112 87 12 GLU HG2 H 2.372 0.000 1 113 87 12 GLU HG3 H 2.372 0.000 1 114 87 12 GLU C C 178.088 0.005 1 115 87 12 GLU CA C 58.874 0.019 1 116 87 12 GLU CB C 29.340 0.009 1 117 87 12 GLU CG C 35.747 0.000 1 118 87 12 GLU N N 118.040 0.011 1 119 88 13 ALA H H 7.803 0.002 1 120 88 13 ALA HB H 1.616 0.000 1 121 88 13 ALA C C 179.212 0.000 1 122 88 13 ALA CA C 55.002 0.026 1 123 88 13 ALA CB C 18.075 0.075 1 124 88 13 ALA N N 121.508 0.017 1 125 89 14 PHE H H 8.028 0.001 1 126 89 14 PHE HA H 3.735 0.000 1 127 89 14 PHE HB2 H 2.902 0.000 2 128 89 14 PHE HB3 H 2.838 0.000 2 129 89 14 PHE HD1 H 6.770 0.004 1 130 89 14 PHE HD2 H 6.770 0.004 1 131 89 14 PHE HE1 H 7.031 0.008 1 132 89 14 PHE HE2 H 7.031 0.008 1 133 89 14 PHE HZ H 7.101 0.000 1 134 89 14 PHE C C 176.500 0.002 1 135 89 14 PHE CA C 61.075 0.012 1 136 89 14 PHE CB C 39.462 0.024 1 137 89 14 PHE CD1 C 131.802 0.022 1 138 89 14 PHE CD2 C 131.802 0.022 1 139 89 14 PHE CE1 C 130.966 0.000 1 140 89 14 PHE CE2 C 130.966 0.000 1 141 89 14 PHE CZ C 129.339 0.000 1 142 89 14 PHE N N 116.334 0.014 1 143 90 15 ARG H H 7.827 0.003 1 144 90 15 ARG HA H 3.881 0.000 1 145 90 15 ARG HB2 H 1.958 0.000 1 146 90 15 ARG HB3 H 1.958 0.000 1 147 90 15 ARG HG2 H 1.853 0.000 2 148 90 15 ARG HG3 H 1.692 0.000 2 149 90 15 ARG HD2 H 3.258 0.000 2 150 90 15 ARG HD3 H 3.212 0.000 2 151 90 15 ARG C C 179.083 0.003 1 152 90 15 ARG CA C 59.242 0.021 1 153 90 15 ARG CB C 30.459 0.083 1 154 90 15 ARG CG C 27.640 0.000 1 155 90 15 ARG N N 115.931 0.012 1 156 91 16 VAL H H 7.747 0.004 1 157 91 16 VAL HA H 3.533 0.000 1 158 91 16 VAL HB H 1.850 0.000 1 159 91 16 VAL HG1 H 0.425 0.001 1 160 91 16 VAL HG2 H 0.890 0.001 1 161 91 16 VAL C C 177.603 0.002 1 162 91 16 VAL CA C 65.465 0.007 1 163 91 16 VAL CB C 31.947 0.050 1 164 91 16 VAL CG1 C 20.697 0.004 1 165 91 16 VAL CG2 C 22.303 0.021 1 166 91 16 VAL N N 117.649 0.180 1 167 92 17 PHE H H 7.648 0.001 1 168 92 17 PHE HA H 4.405 0.000 1 169 92 17 PHE HB2 H 3.191 0.000 2 170 92 17 PHE HB3 H 2.714 0.000 2 171 92 17 PHE HD1 H 7.394 0.003 1 172 92 17 PHE HD2 H 7.394 0.003 1 173 92 17 PHE HE1 H 7.311 0.000 1 174 92 17 PHE HE2 H 7.311 0.000 1 175 92 17 PHE HZ H 7.158 0.005 1 176 92 17 PHE C C 176.128 0.002 1 177 92 17 PHE CA C 59.584 0.020 1 178 92 17 PHE CB C 39.075 0.034 1 179 92 17 PHE CD1 C 131.757 0.045 1 180 92 17 PHE CD2 C 131.757 0.045 1 181 92 17 PHE CE1 C 131.202 0.000 1 182 92 17 PHE CE2 C 131.202 0.000 1 183 92 17 PHE CZ C 129.594 0.009 1 184 92 17 PHE N N 115.457 0.009 1 185 93 18 ASP H H 7.573 0.002 1 186 93 18 ASP HA H 4.936 0.000 1 187 93 18 ASP HB2 H 2.796 0.000 2 188 93 18 ASP HB3 H 2.029 0.000 2 189 93 18 ASP C C 177.665 0.016 1 190 93 18 ASP CA C 52.529 0.056 1 191 93 18 ASP CB C 38.973 0.040 1 192 93 18 ASP N N 120.317 0.007 1 193 94 19 LYS H H 7.940 0.001 1 194 94 19 LYS HA H 3.992 0.000 1 195 94 19 LYS HB2 H 1.923 0.000 1 196 94 19 LYS HB3 H 1.923 0.000 1 197 94 19 LYS HG2 H 1.590 0.000 2 198 94 19 LYS HG3 H 1.506 0.000 2 199 94 19 LYS HD2 H 1.725 0.000 1 200 94 19 LYS HD3 H 1.725 0.000 1 201 94 19 LYS HE2 H 3.000 0.000 1 202 94 19 LYS HE3 H 3.000 0.000 1 203 94 19 LYS C C 177.882 0.000 1 204 94 19 LYS CA C 59.083 0.019 1 205 94 19 LYS CB C 32.590 0.050 1 206 94 19 LYS CG C 24.824 0.000 1 207 94 19 LYS CD C 28.584 0.000 1 208 94 19 LYS CE C 42.139 0.000 1 209 94 19 LYS N N 125.122 0.016 1 210 95 20 ASP H H 8.323 0.002 1 211 95 20 ASP HA H 4.582 0.000 1 212 95 20 ASP HB2 H 2.990 0.000 2 213 95 20 ASP HB3 H 2.672 0.000 2 214 95 20 ASP C C 177.443 0.005 1 215 95 20 ASP CA C 53.114 0.035 1 216 95 20 ASP CB C 39.528 0.059 1 217 95 20 ASP N N 113.660 0.006 1 218 96 21 GLY H H 7.653 0.002 1 219 96 21 GLY HA2 H 3.901 0.000 2 220 96 21 GLY HA3 H 3.817 0.000 2 221 96 21 GLY C C 174.962 0.001 1 222 96 21 GLY CA C 47.207 0.023 1 223 96 21 GLY N N 108.701 0.019 1 224 97 22 ASN H H 8.189 0.001 1 225 97 22 ASN HA H 4.756 0.000 1 226 97 22 ASN HB2 H 3.446 0.009 2 227 97 22 ASN HB3 H 2.755 0.013 2 228 97 22 ASN C C 176.271 0.006 1 229 97 22 ASN CA C 52.606 0.026 1 230 97 22 ASN CB C 38.483 0.095 1 231 97 22 ASN N N 118.325 0.006 1 232 98 23 GLY H H 10.504 0.002 1 233 98 23 GLY HA2 H 4.047 0.010 2 234 98 23 GLY HA3 H 3.383 0.009 2 235 98 23 GLY C C 172.605 0.005 1 236 98 23 GLY CA C 45.571 0.022 1 237 98 23 GLY N N 112.977 0.007 1 238 99 24 TYR H H 7.710 0.001 1 239 99 24 TYR HA H 5.284 0.000 1 240 99 24 TYR HB2 H 2.723 0.000 2 241 99 24 TYR HB3 H 2.671 0.000 2 242 99 24 TYR HD1 H 6.795 0.004 1 243 99 24 TYR HD2 H 6.795 0.004 1 244 99 24 TYR HE1 H 6.883 0.004 1 245 99 24 TYR HE2 H 6.883 0.004 1 246 99 24 TYR C C 175.522 0.010 1 247 99 24 TYR CA C 56.261 0.078 1 248 99 24 TYR CB C 42.671 0.060 1 249 99 24 TYR CD1 C 133.439 0.021 1 250 99 24 TYR CD2 C 133.439 0.021 1 251 99 24 TYR CE1 C 118.228 0.028 1 252 99 24 TYR CE2 C 118.228 0.028 1 253 99 24 TYR N N 116.504 0.006 1 254 100 25 ILE H H 9.263 0.002 1 255 100 25 ILE HA H 5.193 0.000 1 256 100 25 ILE HB H 2.120 0.000 1 257 100 25 ILE HG12 H 0.969 0.000 2 258 100 25 ILE HG13 H 0.864 0.000 2 259 100 25 ILE HG2 H 0.900 0.000 1 260 100 25 ILE HD1 H 0.338 0.001 1 261 100 25 ILE C C 174.889 0.007 1 262 100 25 ILE CA C 58.626 0.008 1 263 100 25 ILE CB C 39.425 0.084 1 264 100 25 ILE CG1 C 25.934 0.000 1 265 100 25 ILE CG2 C 17.834 0.003 1 266 100 25 ILE CD1 C 11.627 0.004 1 267 100 25 ILE N N 122.205 0.031 1 268 101 26 SER H H 8.863 0.002 1 269 101 26 SER HA H 5.087 0.000 1 270 101 26 SER HB2 H 4.394 0.000 2 271 101 26 SER HB3 H 3.999 0.000 2 272 101 26 SER C C 175.435 0.000 1 273 101 26 SER CA C 56.668 0.045 1 274 101 26 SER CB C 65.854 0.046 1 275 101 26 SER N N 120.766 0.019 1 276 102 27 ALA H H 8.723 0.001 1 277 102 27 ALA HA H 3.877 0.000 1 278 102 27 ALA HB H 1.453 0.000 1 279 102 27 ALA C C 179.013 0.002 1 280 102 27 ALA CA C 55.952 0.025 1 281 102 27 ALA CB C 18.219 0.077 1 282 102 27 ALA N N 123.241 0.013 1 283 103 28 ALA H H 8.248 0.001 1 284 103 28 ALA HA H 4.002 0.000 1 285 103 28 ALA HB H 1.411 0.000 1 286 103 28 ALA CA C 55.141 0.004 1 287 103 28 ALA CB C 18.482 0.060 1 288 103 28 ALA N N 118.512 0.007 1 289 104 29 GLU H H 7.603 0.004 1 290 104 29 GLU HA H 3.956 0.000 1 291 104 29 GLU HB2 H 2.237 0.000 1 292 104 29 GLU HB3 H 2.237 0.000 1 293 104 29 GLU HG2 H 2.372 0.000 1 294 104 29 GLU HG3 H 2.372 0.000 1 295 104 29 GLU C C 178.750 0.015 1 296 104 29 GLU CA C 58.749 0.082 1 297 104 29 GLU CB C 29.265 0.140 1 298 104 29 GLU CG C 37.420 0.000 1 299 104 29 GLU N N 118.892 0.021 1 300 105 30 LEU H H 8.561 0.002 1 301 105 30 LEU HA H 3.901 0.000 1 302 105 30 LEU HB2 H 1.844 0.000 2 303 105 30 LEU HB3 H 1.422 0.000 2 304 105 30 LEU HG H 1.488 0.000 1 305 105 30 LEU HD1 H 0.676 0.000 1 306 105 30 LEU HD2 H 0.676 0.000 1 307 105 30 LEU C C 178.584 0.000 1 308 105 30 LEU CA C 57.837 0.022 1 309 105 30 LEU CB C 41.828 0.054 1 310 105 30 LEU CG C 27.019 0.000 1 311 105 30 LEU CD1 C 24.498 0.022 1 312 105 30 LEU CD2 C 26.047 0.012 1 313 105 30 LEU N N 121.080 0.018 1 314 106 31 ARG H H 8.207 0.003 1 315 106 31 ARG HA H 3.768 0.000 1 316 106 31 ARG HB2 H 1.825 0.000 1 317 106 31 ARG HB3 H 1.825 0.000 1 318 106 31 ARG HG2 H 1.700 0.000 2 319 106 31 ARG HG3 H 1.550 0.000 2 320 106 31 ARG HD2 H 3.223 0.000 2 321 106 31 ARG HD3 H 3.088 0.000 2 322 106 31 ARG C C 178.619 0.009 1 323 106 31 ARG CA C 60.041 0.045 1 324 106 31 ARG CB C 30.090 0.218 1 325 106 31 ARG CD C 43.548 0.000 1 326 106 31 ARG N N 118.037 0.132 1 327 107 32 HIS H H 7.494 0.001 1 328 107 32 HIS HA H 4.361 0.000 1 329 107 32 HIS HB2 H 3.269 0.000 1 330 107 32 HIS HB3 H 3.269 0.000 1 331 107 32 HIS HD2 H 7.164 0.003 1 332 107 32 HIS HE1 H 8.137 0.000 1 333 107 32 HIS C C 177.376 0.001 1 334 107 32 HIS CA C 58.836 0.022 1 335 107 32 HIS CB C 29.714 0.059 1 336 107 32 HIS CD2 C 120.167 0.029 1 337 107 32 HIS CE1 C 138.190 0.000 1 338 107 32 HIS N N 117.686 0.006 1 339 108 33 VAL H H 7.802 0.001 1 340 108 33 VAL HA H 3.205 0.000 1 341 108 33 VAL HB H 2.150 0.000 1 342 108 33 VAL HG1 H 0.575 0.000 1 343 108 33 VAL HG2 H 0.873 0.000 1 344 108 33 VAL C C 178.010 0.009 1 345 108 33 VAL CA C 66.000 0.036 1 346 108 33 VAL CB C 31.809 0.100 1 347 108 33 VAL CG1 C 21.287 0.007 1 348 108 33 VAL CG2 C 22.764 0.000 1 349 108 33 VAL N N 120.037 0.007 1 350 109 34 MET H H 8.141 0.001 1 351 109 34 MET HA H 4.264 0.000 1 352 109 34 MET HB2 H 2.167 0.000 2 353 109 34 MET HB3 H 2.038 0.000 2 354 109 34 MET HG2 H 2.691 0.009 2 355 109 34 MET HG3 H 2.603 0.000 2 356 109 34 MET HE H 2.029 0.000 1 357 109 34 MET C C 178.778 0.004 1 358 109 34 MET CA C 57.521 0.009 1 359 109 34 MET CB C 31.403 0.076 1 360 109 34 MET CG C 32.690 0.000 1 361 109 34 MET CE C 17.554 0.000 1 362 109 34 MET N N 115.831 0.006 1 363 110 35 THR H H 8.013 0.001 1 364 110 35 THR HA H 4.187 0.000 1 365 110 35 THR HB H 4.299 0.000 1 366 110 35 THR HG2 H 1.290 0.001 1 367 110 35 THR C C 176.967 0.010 1 368 110 35 THR CA C 65.411 0.018 1 369 110 35 THR CB C 69.011 0.001 1 370 110 35 THR CG2 C 21.803 0.016 1 371 110 35 THR N N 113.637 0.090 1 372 111 36 ASN H H 7.862 0.010 1 373 111 36 ASN HA H 4.610 0.000 1 374 111 36 ASN HB2 H 2.838 0.000 1 375 111 36 ASN HB3 H 2.838 0.000 1 376 111 36 ASN C C 176.226 0.000 1 377 111 36 ASN CA C 55.859 0.045 1 378 111 36 ASN CB C 39.489 0.003 1 379 111 36 ASN N N 121.306 0.010 1 380 112 37 LEU H H 7.826 0.002 1 381 112 37 LEU HA H 4.376 0.000 1 382 112 37 LEU HB2 H 1.805 0.000 2 383 112 37 LEU HB3 H 1.715 0.000 2 384 112 37 LEU HG H 1.805 0.000 1 385 112 37 LEU HD1 H 0.861 0.007 1 386 112 37 LEU HD2 H 0.861 0.007 1 387 112 37 LEU C C 177.516 0.001 1 388 112 37 LEU CA C 55.470 0.032 1 389 112 37 LEU CB C 42.650 0.060 1 390 112 37 LEU CG C 26.631 0.000 1 391 112 37 LEU CD1 C 26.004 0.006 1 392 112 37 LEU CD2 C 22.881 0.057 1 393 112 37 LEU N N 118.775 0.011 1 394 113 38 GLY H H 7.971 0.001 1 395 113 38 GLY HA2 H 4.088 0.010 2 396 113 38 GLY HA3 H 3.865 0.011 2 397 113 38 GLY C C 174.634 0.003 1 398 113 38 GLY CA C 45.946 0.027 1 399 113 38 GLY N N 107.521 0.006 1 400 114 39 GLU H H 7.915 0.001 1 401 114 39 GLU HA H 4.368 0.000 1 402 114 39 GLU HB2 H 2.027 0.000 2 403 114 39 GLU HB3 H 1.812 0.000 2 404 114 39 GLU HG2 H 2.263 0.000 2 405 114 39 GLU HG3 H 2.174 0.000 2 406 114 39 GLU C C 176.045 0.003 1 407 114 39 GLU CA C 55.843 0.026 1 408 114 39 GLU CB C 30.427 0.037 1 409 114 39 GLU CG C 35.533 0.000 1 410 114 39 GLU N N 119.980 0.013 1 411 115 40 LYS H H 8.528 0.001 1 412 115 40 LYS HA H 4.339 0.000 1 413 115 40 LYS HB2 H 1.836 0.000 2 414 115 40 LYS HB3 H 1.736 0.000 2 415 115 40 LYS HG2 H 1.421 0.000 2 416 115 40 LYS HG3 H 1.355 0.000 2 417 115 40 LYS HD2 H 1.679 0.000 1 418 115 40 LYS HD3 H 1.679 0.000 1 419 115 40 LYS HE2 H 2.999 0.000 1 420 115 40 LYS HE3 H 2.999 0.000 1 421 115 40 LYS C C 175.726 0.003 1 422 115 40 LYS CA C 56.118 0.070 1 423 115 40 LYS CB C 32.127 0.023 1 424 115 40 LYS CG C 24.625 0.000 1 425 115 40 LYS CD C 29.210 0.000 1 426 115 40 LYS CE C 42.257 0.000 1 427 115 40 LYS N N 122.935 0.013 1 428 116 41 LEU H H 7.923 0.002 1 429 116 41 LEU HA H 4.717 0.000 1 430 116 41 LEU HB2 H 1.563 0.000 2 431 116 41 LEU HB3 H 1.498 0.000 2 432 116 41 LEU HG H 1.585 0.000 1 433 116 41 LEU HD1 H 0.840 0.000 1 434 116 41 LEU HD2 H 0.842 0.001 1 435 116 41 LEU C C 177.838 0.000 1 436 116 41 LEU CA C 54.184 0.013 1 437 116 41 LEU CB C 44.763 0.031 1 438 116 41 LEU CG C 27.501 0.000 1 439 116 41 LEU CD1 C 26.593 0.012 1 440 116 41 LEU CD2 C 23.905 0.016 1 441 116 41 LEU N N 123.734 0.013 1 442 117 42 THR H H 9.031 0.001 1 443 117 42 THR HA H 4.455 0.000 1 444 117 42 THR HB H 4.728 0.000 1 445 117 42 THR HG2 H 1.353 0.001 1 446 117 42 THR C C 175.438 0.001 1 447 117 42 THR CA C 60.959 0.008 1 448 117 42 THR CB C 71.134 0.011 1 449 117 42 THR CG2 C 21.939 0.000 1 450 117 42 THR N N 114.170 0.004 1 451 118 43 ASP H H 8.807 0.002 1 452 118 43 ASP HA H 4.197 0.000 1 453 118 43 ASP HB2 H 2.698 0.000 2 454 118 43 ASP HB3 H 2.607 0.000 2 455 118 43 ASP C C 178.378 0.005 1 456 118 43 ASP CA C 57.962 0.057 1 457 118 43 ASP CB C 39.884 0.053 1 458 118 43 ASP N N 121.236 0.010 1 459 119 44 GLU H H 8.610 0.001 1 460 119 44 GLU HA H 4.109 0.000 1 461 119 44 GLU HB2 H 2.064 0.000 2 462 119 44 GLU HB3 H 1.969 0.000 2 463 119 44 GLU HG2 H 2.398 0.000 2 464 119 44 GLU HG3 H 2.344 0.000 2 465 119 44 GLU C C 179.221 0.003 1 466 119 44 GLU CA C 59.901 0.029 1 467 119 44 GLU CB C 29.212 0.052 1 468 119 44 GLU CG C 36.649 0.000 1 469 119 44 GLU N N 118.538 0.005 1 470 120 45 GLU H H 7.738 0.001 1 471 120 45 GLU HA H 4.035 0.000 1 472 120 45 GLU HB2 H 2.365 0.000 1 473 120 45 GLU HB3 H 2.365 0.000 1 474 120 45 GLU HG2 H 2.295 0.000 2 475 120 45 GLU HG3 H 1.964 0.000 2 476 120 45 GLU C C 179.734 0.004 1 477 120 45 GLU CA C 59.270 0.032 1 478 120 45 GLU CB C 30.408 0.060 1 479 120 45 GLU CG C 37.685 0.000 1 480 120 45 GLU N N 120.593 0.013 1 481 121 46 VAL H H 8.106 0.004 1 482 121 46 VAL HA H 3.628 0.000 1 483 121 46 VAL HB H 2.186 0.012 1 484 121 46 VAL HG1 H 0.961 0.000 1 485 121 46 VAL HG2 H 0.994 0.001 1 486 121 46 VAL C C 177.445 0.007 1 487 121 46 VAL CA C 67.110 0.023 1 488 121 46 VAL CB C 31.570 0.049 1 489 121 46 VAL CG1 C 22.273 0.000 1 490 121 46 VAL CG2 C 24.118 0.007 1 491 121 46 VAL N N 120.969 0.142 1 492 122 47 ASP H H 8.177 0.004 1 493 122 47 ASP HA H 4.327 0.000 1 494 122 47 ASP HB2 H 2.789 0.000 2 495 122 47 ASP HB3 H 2.619 0.000 2 496 122 47 ASP C C 179.226 0.005 1 497 122 47 ASP CA C 57.852 0.022 1 498 122 47 ASP CB C 40.507 0.032 1 499 122 47 ASP N N 119.530 0.035 1 500 123 48 GLU H H 7.914 0.002 1 501 123 48 GLU HA H 4.025 0.000 1 502 123 48 GLU HB2 H 2.133 0.000 2 503 123 48 GLU HB3 H 2.082 0.000 2 504 123 48 GLU HG2 H 2.368 0.000 2 505 123 48 GLU HG3 H 2.333 0.000 2 506 123 48 GLU C C 178.205 0.003 1 507 123 48 GLU CA C 59.234 0.021 1 508 123 48 GLU CB C 29.336 0.028 1 509 123 48 GLU CG C 35.593 0.000 1 510 123 48 GLU N N 119.482 0.005 1 511 124 49 MET H H 7.882 0.002 1 512 124 49 MET HA H 4.059 0.000 1 513 124 49 MET HB2 H 2.315 0.000 2 514 124 49 MET HB3 H 2.149 0.000 2 515 124 49 MET HG2 H 2.792 0.000 2 516 124 49 MET HG3 H 2.564 0.000 2 517 124 49 MET HE H 1.998 0.000 1 518 124 49 MET C C 179.177 0.002 1 519 124 49 MET CA C 59.515 0.039 1 520 124 49 MET CB C 33.782 0.065 1 521 124 49 MET CG C 32.314 0.000 1 522 124 49 MET CE C 17.063 0.000 1 523 124 49 MET N N 119.172 0.006 1 524 125 50 ILE H H 8.047 0.003 1 525 125 50 ILE HA H 3.660 0.000 1 526 125 50 ILE HB H 2.072 0.000 1 527 125 50 ILE HG12 H 1.656 0.000 2 528 125 50 ILE HG13 H 1.169 0.000 2 529 125 50 ILE HG2 H 0.853 0.001 1 530 125 50 ILE HD1 H 0.764 0.002 1 531 125 50 ILE C C 177.182 0.003 1 532 125 50 ILE CA C 64.559 0.022 1 533 125 50 ILE CB C 37.150 0.052 1 534 125 50 ILE CG1 C 29.022 0.000 1 535 125 50 ILE CG2 C 16.919 0.025 1 536 125 50 ILE CD1 C 12.545 0.042 1 537 125 50 ILE N N 118.625 0.017 1 538 126 51 ARG H H 8.078 0.002 1 539 126 51 ARG HA H 4.024 0.000 1 540 126 51 ARG HB2 H 1.947 0.000 2 541 126 51 ARG HB3 H 1.885 0.000 2 542 126 51 ARG HG2 H 1.774 0.000 2 543 126 51 ARG HG3 H 1.630 0.000 2 544 126 51 ARG HD2 H 3.226 0.000 1 545 126 51 ARG HD3 H 3.226 0.000 1 546 126 51 ARG C C 179.161 0.000 1 547 126 51 ARG CA C 59.624 0.016 1 548 126 51 ARG CB C 30.056 0.263 1 549 126 51 ARG CG C 27.788 0.000 1 550 126 51 ARG CD C 43.412 0.000 1 551 126 51 ARG N N 119.088 0.029 1 552 127 52 GLU H H 7.781 0.001 1 553 127 52 GLU HA H 4.022 0.000 1 554 127 52 GLU HB2 H 2.068 0.000 1 555 127 52 GLU HB3 H 2.068 0.000 1 556 127 52 GLU HG2 H 2.475 0.000 2 557 127 52 GLU HG3 H 2.298 0.000 2 558 127 52 GLU C C 177.438 0.005 1 559 127 52 GLU CA C 58.366 0.012 1 560 127 52 GLU CB C 29.588 0.079 1 561 127 52 GLU CG C 35.979 0.000 1 562 127 52 GLU N N 115.805 0.007 1 563 128 53 ALA H H 7.504 0.002 1 564 128 53 ALA HA H 4.445 0.000 1 565 128 53 ALA HB H 1.506 0.000 1 566 128 53 ALA C C 178.059 0.000 1 567 128 53 ALA CA C 52.845 0.002 1 568 128 53 ALA CB C 20.722 0.072 1 569 128 53 ALA N N 119.505 0.107 1 570 129 54 ASP H H 8.156 0.001 1 571 129 54 ASP HA H 4.945 0.000 1 572 129 54 ASP HB2 H 2.840 0.000 2 573 129 54 ASP HB3 H 2.274 0.000 2 574 129 54 ASP C C 177.461 0.000 1 575 129 54 ASP CA C 53.137 0.027 1 576 129 54 ASP CB C 40.484 0.042 1 577 129 54 ASP N N 118.588 0.018 1 578 130 55 ILE H H 7.770 0.001 1 579 130 55 ILE HA H 3.982 0.000 1 580 130 55 ILE HB H 2.022 0.000 1 581 130 55 ILE HG12 H 1.549 0.000 2 582 130 55 ILE HG13 H 1.341 0.000 2 583 130 55 ILE HG2 H 1.009 0.000 1 584 130 55 ILE HD1 H 0.940 0.001 1 585 130 55 ILE C C 176.809 0.001 1 586 130 55 ILE CA C 63.567 0.033 1 587 130 55 ILE CB C 38.083 0.058 1 588 130 55 ILE CG1 C 27.865 0.000 1 589 130 55 ILE CG2 C 17.797 0.006 1 590 130 55 ILE CD1 C 12.965 0.040 1 591 130 55 ILE N N 122.090 0.016 1 592 131 56 ASP H H 8.224 0.002 1 593 131 56 ASP HA H 4.569 0.000 1 594 131 56 ASP HB2 H 2.877 0.007 2 595 131 56 ASP HB3 H 2.606 0.000 2 596 131 56 ASP C C 177.502 0.000 1 597 131 56 ASP CA C 53.736 0.005 1 598 131 56 ASP CB C 40.501 0.040 1 599 131 56 ASP N N 115.657 0.008 1 600 132 57 GLY H H 7.469 0.002 1 601 132 57 GLY HA2 H 3.986 0.000 2 602 132 57 GLY HA3 H 3.854 0.000 2 603 132 57 GLY C C 174.879 0.003 1 604 132 57 GLY CA C 47.278 0.015 1 605 132 57 GLY N N 107.797 0.007 1 606 133 58 ASP H H 8.163 0.001 1 607 133 58 ASP HA H 4.572 0.000 1 608 133 58 ASP HB2 H 3.000 0.000 2 609 133 58 ASP HB3 H 2.619 0.012 2 610 133 58 ASP C C 177.487 0.000 1 611 133 58 ASP CA C 53.790 0.038 1 612 133 58 ASP CB C 40.419 0.051 1 613 133 58 ASP N N 119.920 0.015 1 614 134 59 GLY H H 10.137 0.002 1 615 134 59 GLY HA2 H 4.154 0.011 2 616 134 59 GLY HA3 H 3.509 0.010 2 617 134 59 GLY C C 173.635 0.006 1 618 134 59 GLY CA C 45.846 0.022 1 619 134 59 GLY N N 112.767 0.011 1 620 135 60 GLN H H 8.032 0.002 1 621 135 60 GLN HA H 5.103 0.000 1 622 135 60 GLN HB2 H 1.907 0.000 1 623 135 60 GLN HB3 H 1.907 0.000 1 624 135 60 GLN HG2 H 2.055 0.000 1 625 135 60 GLN HG3 H 2.055 0.000 1 626 135 60 GLN C C 175.928 0.006 1 627 135 60 GLN CA C 53.759 0.016 1 628 135 60 GLN CB C 31.175 0.042 1 629 135 60 GLN CG C 33.058 0.000 1 630 135 60 GLN N N 116.818 0.011 1 631 136 61 VAL H H 9.470 0.001 1 632 136 61 VAL HA H 4.897 0.000 1 633 136 61 VAL HB H 2.308 0.000 1 634 136 61 VAL HG1 H 0.948 0.006 1 635 136 61 VAL HG2 H 0.986 0.001 1 636 136 61 VAL C C 174.594 0.002 1 637 136 61 VAL CA C 60.239 0.048 1 638 136 61 VAL CB C 34.769 0.070 1 639 136 61 VAL CG1 C 22.288 0.031 1 640 136 61 VAL CG2 C 19.632 0.006 1 641 136 61 VAL N N 120.170 0.008 1 642 137 62 ASN H H 8.378 0.002 1 643 137 62 ASN HA H 4.771 0.000 1 644 137 62 ASN HB2 H 2.906 0.000 2 645 137 62 ASN HB3 H 2.784 0.000 2 646 137 62 ASN C C 175.094 0.000 1 647 137 62 ASN CA C 51.683 0.027 1 648 137 62 ASN CB C 38.773 0.021 1 649 137 62 ASN N N 123.340 0.103 1 650 138 63 TYR H H 8.108 0.003 1 651 138 63 TYR HA H 3.712 0.000 1 652 138 63 TYR HB2 H 2.331 0.000 1 653 138 63 TYR HB3 H 2.331 0.000 1 654 138 63 TYR HD1 H 6.411 0.003 1 655 138 63 TYR HD2 H 6.411 0.003 1 656 138 63 TYR HE1 H 6.623 0.003 1 657 138 63 TYR HE2 H 6.623 0.003 1 658 138 63 TYR C C 176.200 0.002 1 659 138 63 TYR CA C 61.438 0.011 1 660 138 63 TYR CB C 37.676 0.037 1 661 138 63 TYR CD1 C 132.931 0.024 1 662 138 63 TYR CD2 C 132.931 0.024 1 663 138 63 TYR CE1 C 117.878 0.046 1 664 138 63 TYR CE2 C 117.878 0.046 1 665 138 63 TYR N N 120.638 0.010 1 666 139 64 GLU H H 8.217 0.001 1 667 139 64 GLU HA H 3.785 0.000 1 668 139 64 GLU HB2 H 2.010 0.000 2 669 139 64 GLU HB3 H 1.919 0.000 2 670 139 64 GLU HG2 H 2.287 0.000 2 671 139 64 GLU HG3 H 2.253 0.000 2 672 139 64 GLU C C 179.713 0.001 1 673 139 64 GLU CA C 60.091 0.021 1 674 139 64 GLU CB C 28.721 0.061 1 675 139 64 GLU CG C 36.367 0.000 1 676 139 64 GLU N N 121.199 0.021 1 677 140 65 GLN H H 8.142 0.002 1 678 140 65 GLN HA H 4.052 0.000 1 679 140 65 GLN HB2 H 2.275 0.000 2 680 140 65 GLN HB3 H 1.915 0.000 2 681 140 65 GLN HG2 H 2.554 0.000 1 682 140 65 GLN HG3 H 2.554 0.000 1 683 140 65 GLN C C 178.358 0.011 1 684 140 65 GLN CA C 58.383 0.028 1 685 140 65 GLN CB C 28.333 0.055 1 686 140 65 GLN CG C 34.128 0.000 1 687 140 65 GLN N N 118.320 0.007 1 688 141 66 PHE H H 8.367 0.004 1 689 141 66 PHE HA H 4.205 0.000 1 690 141 66 PHE HB2 H 3.347 0.000 2 691 141 66 PHE HB3 H 3.045 0.000 2 692 141 66 PHE HD1 H 7.037 0.003 1 693 141 66 PHE HD2 H 7.037 0.003 1 694 141 66 PHE HE1 H 7.344 0.004 1 695 141 66 PHE HE2 H 7.344 0.004 1 696 141 66 PHE HZ H 7.104 0.000 1 697 141 66 PHE C C 176.824 0.002 1 698 141 66 PHE CA C 61.537 0.035 1 699 141 66 PHE CB C 39.697 0.060 1 700 141 66 PHE CD1 C 131.889 0.056 1 701 141 66 PHE CD2 C 131.889 0.056 1 702 141 66 PHE CE1 C 131.639 0.089 1 703 141 66 PHE CE2 C 131.639 0.089 1 704 141 66 PHE CZ C 129.338 0.000 1 705 141 66 PHE N N 121.559 0.028 1 706 142 67 VAL H H 8.436 0.002 1 707 142 67 VAL HA H 3.270 0.000 1 708 142 67 VAL HB H 2.035 0.006 1 709 142 67 VAL HG1 H 0.833 0.000 1 710 142 67 VAL HG2 H 0.775 0.000 1 711 142 67 VAL C C 179.124 0.012 1 712 142 67 VAL CA C 67.132 0.012 1 713 142 67 VAL CB C 31.542 0.059 1 714 142 67 VAL CG1 C 21.472 0.030 1 715 142 67 VAL CG2 C 23.213 0.006 1 716 142 67 VAL N N 119.543 0.107 1 717 143 68 GLN H H 7.619 0.003 1 718 143 68 GLN HA H 3.903 0.000 1 719 143 68 GLN HB2 H 2.156 0.000 1 720 143 68 GLN HB3 H 2.156 0.000 1 721 143 68 GLN HG2 H 2.472 0.000 2 722 143 68 GLN HG3 H 2.411 0.000 2 723 143 68 GLN C C 178.305 0.011 1 724 143 68 GLN CA C 58.876 0.011 1 725 143 68 GLN CB C 28.120 0.021 1 726 143 68 GLN CG C 33.755 0.000 1 727 143 68 GLN N N 118.804 0.032 1 728 144 69 MET H H 7.911 0.001 1 729 144 69 MET HA H 4.070 0.000 1 730 144 69 MET HB2 H 2.094 0.000 1 731 144 69 MET HB3 H 2.094 0.000 1 732 144 69 MET HG2 H 2.606 0.000 2 733 144 69 MET HG3 H 2.442 0.000 2 734 144 69 MET HE H 1.970 0.000 1 735 144 69 MET C C 178.071 0.004 1 736 144 69 MET CA C 58.573 0.050 1 737 144 69 MET CB C 33.550 0.076 1 738 144 69 MET CG C 31.256 0.000 1 739 144 69 MET CE C 17.382 0.000 1 740 144 69 MET N N 118.580 0.015 1 741 145 70 MET H H 7.829 0.002 1 742 145 70 MET HA H 4.293 0.000 1 743 145 70 MET HB2 H 1.935 0.000 2 744 145 70 MET HB3 H 1.827 0.000 2 745 145 70 MET HG2 H 1.992 0.000 1 746 145 70 MET HG3 H 1.992 0.000 1 747 145 70 MET HE H 1.890 0.000 1 748 145 70 MET C C 177.630 0.001 1 749 145 70 MET CA C 55.981 0.018 1 750 145 70 MET CB C 32.748 0.056 1 751 145 70 MET CG C 32.373 0.000 1 752 145 70 MET CE C 17.314 0.000 1 753 145 70 MET N N 115.265 0.012 1 754 146 71 THR H H 7.649 0.002 1 755 146 71 THR HA H 4.303 0.000 1 756 146 71 THR HB H 4.303 0.000 1 757 146 71 THR HG2 H 1.203 0.000 1 758 146 71 THR C C 174.452 0.009 1 759 146 71 THR CA C 62.623 0.034 1 760 146 71 THR CB C 70.025 0.012 1 761 146 71 THR CG2 C 21.529 0.022 1 762 146 71 THR N N 110.778 0.010 1 763 147 72 ALA H H 7.608 0.001 1 764 147 72 ALA HA H 4.333 0.000 1 765 147 72 ALA HB H 1.431 0.000 1 766 147 72 ALA C C 176.767 0.006 1 767 147 72 ALA CA C 52.975 0.059 1 768 147 72 ALA CB C 19.196 0.055 1 769 147 72 ALA N N 126.022 0.006 1 770 148 73 LYS H H 7.650 0.001 1 771 148 73 LYS CA C 57.542 0.000 1 772 148 73 LYS CB C 33.722 0.000 1 773 148 73 LYS N N 125.249 0.004 1 stop_ save_