data_11440 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Magnesium-bound form of calmodulin C-domain E104D/E140D mutant ; _BMRB_accession_number 11440 _BMRB_flat_file_name bmr11440.str _Entry_type original _Submission_date 2011-04-27 _Accession_date 2011-04-27 _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 Hirota Hiroshi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 394 "13C chemical shifts" 297 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-19 original author . stop_ _Original_release_date 2011-08-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure and fluctuation of the Mg(2+) -bound form of calmodulin C-terminal domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21312310 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ohashi Wakana . . 2 Hirota Hiroshi . . 3 Yamazaki Toshio . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 20 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 690 _Page_last 701 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Mg(2+) -bound form of calmodulin C-terminal domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Mg(2+) -bound form of calmodulin C-terminal domain' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8259.024 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; MDTDSEEEIREAFRVFDKDG NGYISAADLRHVMTNLGEKL TDEEVDEMIREADIDGDGQV NYEDFVQMMTAK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 THR 4 ASP 5 SER 6 GLU 7 GLU 8 GLU 9 ILE 10 ARG 11 GLU 12 ALA 13 PHE 14 ARG 15 VAL 16 PHE 17 ASP 18 LYS 19 ASP 20 GLY 21 ASN 22 GLY 23 TYR 24 ILE 25 SER 26 ALA 27 ALA 28 ASP 29 LEU 30 ARG 31 HIS 32 VAL 33 MET 34 THR 35 ASN 36 LEU 37 GLY 38 GLU 39 LYS 40 LEU 41 THR 42 ASP 43 GLU 44 GLU 45 VAL 46 ASP 47 GLU 48 MET 49 ILE 50 ARG 51 GLU 52 ALA 53 ASP 54 ILE 55 ASP 56 GLY 57 ASP 58 GLY 59 GLN 60 VAL 61 ASN 62 TYR 63 GLU 64 ASP 65 PHE 66 VAL 67 GLN 68 MET 69 MET 70 THR 71 ALA 72 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-19 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 17881 isolcated_c_domain_of_calmodulin 98.61 71 97.18 100.00 1.29e-40 BMRB 17981 isolcated_c_domain_of_calmodulin 98.61 71 97.18 100.00 1.29e-40 BMRB 17982 isolcated_c_domain_of_calmodulin 98.61 71 97.18 100.00 1.29e-40 BMRB 17983 isolcated_c_domain_of_calmodulin 98.61 71 97.18 100.00 1.29e-40 BMRB 18084 "Calmodulin C-Lobe" 93.06 67 97.01 100.00 7.76e-38 BMRB 18323 entity 98.61 71 97.18 100.00 1.29e-40 BMRB 25344 CaM_E140Q_Tr2C 98.61 73 97.18 98.59 1.52e-40 PDB 1CMF "Nmr Solution Structure Of Apo Calmodulin Carboxy-Terminal Domain" 98.61 73 97.18 100.00 1.10e-40 PDB 1CMG "Nmr Solution Structure Of Calcium-Loaded Calmodulin Carboxy- Terminal Domain" 98.61 73 97.18 100.00 1.10e-40 PDB 1F71 "Refined Solution Structure Of Calmodulin C-Terminal Domain" 93.06 67 97.01 100.00 7.76e-38 PDB 1FW4 "Crystal Structure Of E. Coli Fragment Tr2c From Calmodulin To 1.7 A Resolution" 98.61 71 97.18 100.00 1.29e-40 PDB 1J7P "Solution Structure Of Calcium Calmodulin C-Terminal Domain" 93.06 67 97.01 100.00 7.76e-38 PDB 1YRT "Crystal Structure Analysis Of The Adenylyl Cyclaes Catalytic Domain Of Adenylyl Cyclase Toxin Of Bordetella Pertussis In Presen" 98.61 74 97.18 100.00 9.47e-41 PDB 1YRU "Crystal Structure Analysis Of The Adenylyl Cyclaes Catalytic Domain Of Adenylyl Cyclase Toxin Of Bordetella Pertussis In Presen" 98.61 74 97.18 100.00 9.47e-41 PDB 1ZOT "Crystal Structure Analysis Of The CyaaC-Cam With Pmeapp" 95.83 69 97.10 100.00 3.00e-39 PDB 2COL "Crystal Structure Analysis Of CyaaC-Cam With Pyrophosphate" 93.06 67 97.01 100.00 1.13e-37 PDB 2HF5 "The Structure And Function Of A Novel Two-Site Calcium- Binding Fragment Of Calmodulin" 50.00 68 97.22 100.00 3.18e-15 PDB 2K3S "Haddock-Derived Structure Of The Ch-Domain Of The Smoothelin-Like 1 Complexed With The C-Domain Of Apocalmodulin" 93.06 67 97.01 100.00 7.76e-38 PDB 2KUH "Halothane Binds To Druggable Sites In Calcium-calmodulin: Solution Structure Of Halothane-cam C-terminal Domain" 93.06 67 97.01 100.00 7.76e-38 PDB 2LLQ "Solution Nmr-derived Structure Of Calmodulin C-lobe Bound With Er Alpha Peptide" 93.06 67 97.01 100.00 7.76e-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" 98.61 71 97.18 100.00 1.29e-40 PDB 2RRT "Solution Structure Of Magnesium-Bound Form Of Calmodulin C-Domain E104dE140D MUTANT" 100.00 72 100.00 100.00 1.69e-42 PDB 4RJD "Tfp Bound In Alternate Orientations To Calcium-saturated Calmodulin C- Domains" 91.67 66 96.97 100.00 5.23e-37 DBJ BAF45809 "calmodulin, partial [Thunnus thynnus]" 79.17 66 98.25 100.00 4.25e-30 DBJ BAI66111 "calmodulin [Oryzias latipes]" 54.17 56 97.44 100.00 1.58e-17 DBJ BAI66112 "calmodulin [Oryzias latipes]" 54.17 56 97.44 100.00 1.58e-17 DBJ BAI66113 "calmodulin [Oryzias latipes]" 54.17 56 97.44 100.00 1.58e-17 DBJ BAI66114 "calmodulin [Oryzias latipes]" 54.17 56 97.44 100.00 1.58e-17 GB AAH10730 "Calm2 protein, partial [Mus musculus]" 98.61 97 97.18 100.00 2.56e-40 GB AAO17827 "calmodulin, partial [Paralichthys olivaceus]" 90.28 65 96.92 100.00 1.27e-36 GB AAQ14324 "calmodulin 1, partial [Sus scrofa]" 98.61 77 97.18 100.00 9.62e-41 GB AAX61134 "calmodulin [Oreochromis mossambicus]" 59.72 43 97.67 100.00 3.20e-20 GB AAY87961 "calmodulin [Prochilodus rubrotaeniatus]" 50.00 41 97.22 100.00 1.52e-15 REF XP_007442524 "PREDICTED: calmodulin-like [Python bivittatus]" 98.61 136 97.18 100.00 6.52e-40 REF XP_010190430 "PREDICTED: calmodulin-like, partial [Mesitornis unicolor]" 98.61 89 97.18 100.00 1.63e-40 REF XP_011906627 "PREDICTED: calmodulin-like [Cercocebus atys]" 86.11 90 98.39 100.00 2.28e-34 REF XP_014456117 "PREDICTED: calmodulin, partial [Alligator mississippiensis]" 98.61 89 97.18 100.00 1.63e-40 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'African clawed frog' 8355 Eukaryota Metazoa Xenopus laevis 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 'recombinant technology' . Escherichia coli . pET-11a 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 $entity 10 mM [U-2H] 'potassium chloride' 100 mM 'natural abundance' 'magnesium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _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' 0.5 . M pH 6.5 . pH pressure 1 . atm temperature 273 . 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 water H 1 protons ppm 4.7 internal direct . . . 1.000000000 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C 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 'Mg(2+) -bound form of calmodulin C-terminal domain' _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 MET HA H 4.256 0.02 1 2 1 1 MET HB2 H 2.322 0.02 2 3 1 1 MET HB3 H 2.322 0.02 2 4 1 1 MET HG2 H 2.78 0.02 2 5 1 1 MET HG3 H 2.78 0.02 2 6 1 1 MET CA C 55.024 0.3 1 7 1 1 MET CB C 33.1102 0.3 1 8 1 1 MET CG C 30.6422 0.3 1 9 2 2 ASP HA H 4.95 0.02 1 10 2 2 ASP HB2 H 2.911 0.02 2 11 2 2 ASP HB3 H 2.967 0.02 2 12 2 2 ASP C C 176.089 0.3 1 13 2 2 ASP CA C 53.951 0.3 1 14 2 2 ASP CB C 41.0352 0.3 1 15 3 3 THR H H 8.349 0.02 1 16 3 3 THR HA H 4.448 0.02 1 17 3 3 THR HB H 4.447 0.02 1 18 3 3 THR HG2 H 1.404 0.02 1 19 3 3 THR C C 174.73 0.3 1 20 3 3 THR CA C 62.351 0.3 1 21 3 3 THR CB C 68.856 0.3 1 22 3 3 THR CG2 C 21.2312 0.3 1 23 3 3 THR N N 113.974 0.4 1 24 4 4 ASP H H 8.484 0.02 1 25 4 4 ASP HA H 4.831 0.02 1 26 4 4 ASP HB2 H 2.91 0.02 2 27 4 4 ASP HB3 H 2.91 0.02 2 28 4 4 ASP C C 177.069 0.3 1 29 4 4 ASP CA C 54.748 0.3 1 30 4 4 ASP CB C 40.4812 0.3 1 31 4 4 ASP N N 121.821 0.4 1 32 5 5 SER H H 8.278 0.02 1 33 5 5 SER HA H 4.664 0.02 1 34 5 5 SER HB2 H 4.179 0.02 2 35 5 5 SER HB3 H 4.134 0.02 2 36 5 5 SER C C 175.307 0.3 1 37 5 5 SER CA C 58.859 0.3 1 38 5 5 SER CB C 63.202 0.3 1 39 5 5 SER N N 116.002 0.4 1 40 6 6 GLU H H 8.574 0.02 1 41 6 6 GLU HA H 4.155 0.02 1 42 6 6 GLU HB2 H 2.264 0.02 2 43 6 6 GLU HB3 H 2.264 0.02 2 44 6 6 GLU HG2 H 2.425 0.02 2 45 6 6 GLU HG3 H 2.506 0.02 2 46 6 6 GLU C C 177.796 0.3 1 47 6 6 GLU CA C 59.106 0.3 1 48 6 6 GLU CB C 29.2242 0.3 1 49 6 6 GLU CG C 36.0722 0.3 1 50 6 6 GLU N N 122.576 0.4 1 51 7 7 GLU H H 8.382 0.02 1 52 7 7 GLU HA H 4.224 0.02 1 53 7 7 GLU HB2 H 2.26 0.02 2 54 7 7 GLU HB3 H 2.26 0.02 2 55 7 7 GLU HG2 H 2.528 0.02 2 56 7 7 GLU HG3 H 2.528 0.02 2 57 7 7 GLU C C 178.421 0.3 1 58 7 7 GLU CA C 58.995 0.3 1 59 7 7 GLU CB C 28.8562 0.3 1 60 7 7 GLU CG C 35.7612 0.3 1 61 7 7 GLU N N 118.536 0.4 1 62 8 8 GLU H H 8.062 0.02 1 63 8 8 GLU HA H 4.278 0.02 1 64 8 8 GLU HB2 H 2.273 0.02 2 65 8 8 GLU HB3 H 2.318 0.02 2 66 8 8 GLU HG2 H 2.534 0.02 2 67 8 8 GLU HG3 H 2.534 0.02 2 68 8 8 GLU C C 179.409 0.3 1 69 8 8 GLU CA C 58.992 0.3 1 70 8 8 GLU CB C 28.7802 0.3 1 71 8 8 GLU CG C 35.9942 0.3 1 72 8 8 GLU N N 118.461 0.4 1 73 9 9 ILE H H 8.054 0.02 1 74 9 9 ILE HA H 3.993 0.02 1 75 9 9 ILE HB H 2.207 0.02 1 76 9 9 ILE HG12 H 1.944 0.02 2 77 9 9 ILE HG13 H 1.27 0.02 2 78 9 9 ILE HG2 H 1.168 0.02 1 79 9 9 ILE HD1 H 0.951 0.02 1 80 9 9 ILE C C 177.156 0.3 1 81 9 9 ILE CA C 64.388 0.3 1 82 9 9 ILE CB C 37.2312 0.3 1 83 9 9 ILE CG1 C 28.4612 0.3 1 84 9 9 ILE CG2 C 18.1062 0.3 1 85 9 9 ILE CD1 C 13.1064 0.3 1 86 9 9 ILE N N 119.731 0.4 1 87 10 10 ARG H H 8.447 0.02 1 88 10 10 ARG HA H 4.139 0.02 1 89 10 10 ARG HB2 H 2.194 0.02 2 90 10 10 ARG HB3 H 2.126 0.02 2 91 10 10 ARG HG2 H 1.772 0.02 2 92 10 10 ARG HG3 H 1.675 0.02 2 93 10 10 ARG HD2 H 3.317 0.02 2 94 10 10 ARG HD3 H 3.317 0.02 2 95 10 10 ARG C C 178.897 0.3 1 96 10 10 ARG CA C 60.034 0.3 1 97 10 10 ARG CB C 29.6062 0.3 1 98 10 10 ARG CG C 27.7042 0.3 1 99 10 10 ARG CD C 43.0032 0.3 1 100 10 10 ARG N N 120.055 0.4 1 101 11 11 GLU H H 8.265 0.02 1 102 11 11 GLU HA H 4.235 0.02 1 103 11 11 GLU HB2 H 2.261 0.02 2 104 11 11 GLU HB3 H 2.261 0.02 2 105 11 11 GLU HG2 H 2.547 0.02 2 106 11 11 GLU HG3 H 2.547 0.02 2 107 11 11 GLU C C 178.147 0.3 1 108 11 11 GLU CA C 58.506 0.3 1 109 11 11 GLU CB C 28.9792 0.3 1 110 11 11 GLU CG C 35.5282 0.3 1 111 11 11 GLU N N 117.339 0.4 1 112 12 12 ALA H H 7.894 0.02 1 113 12 12 ALA HA H 4.365 0.02 1 114 12 12 ALA HB H 1.747 0.02 1 115 12 12 ALA C C 179.269 0.3 1 116 12 12 ALA CA C 54.356 0.3 1 117 12 12 ALA CB C 17.9812 0.3 1 118 12 12 ALA N N 120.961 0.4 1 119 13 13 PHE H H 8.139 0.02 1 120 13 13 PHE HA H 4.161 0.02 1 121 13 13 PHE HB2 H 3.098 0.02 2 122 13 13 PHE HB3 H 3.098 0.02 2 123 13 13 PHE HD1 H 7.09 0.02 3 124 13 13 PHE HD2 H 7.09 0.02 3 125 13 13 PHE HE1 H 7.13 0.02 3 126 13 13 PHE HE2 H 7.13 0.02 3 127 13 13 PHE HZ H 7.255 0.02 1 128 13 13 PHE C C 177.325 0.3 1 129 13 13 PHE CA C 60.594 0.3 1 130 13 13 PHE CB C 39.3562 0.3 1 131 13 13 PHE CD1 C 131.3556 0.3 3 132 13 13 PHE CD2 C 131.3556 0.3 3 133 13 13 PHE CE1 C 130.9726 0.3 3 134 13 13 PHE CE2 C 130.9726 0.3 3 135 13 13 PHE CZ C 129.6336 0.3 1 136 13 13 PHE N N 115.578 0.4 1 137 14 14 ARG H H 8.24 0.02 1 138 14 14 ARG HA H 4.116 0.02 1 139 14 14 ARG HB2 H 2.138 0.02 2 140 14 14 ARG HB3 H 2.138 0.02 2 141 14 14 ARG HG2 H 1.907 0.02 2 142 14 14 ARG HG3 H 2.033 0.02 2 143 14 14 ARG HD2 H 3.38 0.02 2 144 14 14 ARG HD3 H 3.38 0.02 2 145 14 14 ARG C C 178.536 0.3 1 146 14 14 ARG CA C 58.871 0.3 1 147 14 14 ARG CB C 29.7192 0.3 1 148 14 14 ARG CG C 27.0282 0.3 1 149 14 14 ARG CD C 43.2952 0.3 1 150 14 14 ARG N N 116.594 0.4 1 151 15 15 VAL H H 7.58 0.02 1 152 15 15 VAL HA H 3.733 0.02 1 153 15 15 VAL HB H 2.054 0.02 1 154 15 15 VAL HG1 H 1.079 0.02 2 155 15 15 VAL HG2 H 0.62 0.02 2 156 15 15 VAL C C 176.846 0.3 1 157 15 15 VAL CA C 64.871 0.3 1 158 15 15 VAL CB C 31.1422 0.3 1 159 15 15 VAL CG1 C 21.4062 0.3 2 160 15 15 VAL CG2 C 20.2782 0.3 2 161 15 15 VAL N N 116.492 0.4 1 162 16 16 PHE H H 7.42 0.02 1 163 16 16 PHE HA H 4.545 0.02 1 164 16 16 PHE HB2 H 3.452 0.02 2 165 16 16 PHE HB3 H 2.777 0.02 2 166 16 16 PHE HD1 H 7.432 0.02 3 167 16 16 PHE HD2 H 7.432 0.02 3 168 16 16 PHE HE1 H 7.386 0.02 3 169 16 16 PHE HE2 H 7.386 0.02 3 170 16 16 PHE HZ H 7.262 0.02 1 171 16 16 PHE C C 175.774 0.3 1 172 16 16 PHE CA C 59.121 0.3 1 173 16 16 PHE CB C 39.2462 0.3 1 174 16 16 PHE CD1 C 131.2526 0.3 3 175 16 16 PHE CD2 C 131.2526 0.3 3 176 16 16 PHE CE1 C 130.9206 0.3 3 177 16 16 PHE CE2 C 130.9206 0.3 3 178 16 16 PHE CZ C 129.1606 0.3 1 179 16 16 PHE N N 115.041 0.4 1 180 17 17 ASP H H 7.877 0.02 1 181 17 17 ASP HA H 5.526 0.02 1 182 17 17 ASP HB2 H 3.126 0.02 2 183 17 17 ASP HB3 H 2.37 0.02 2 184 17 17 ASP C C 175.546 0.3 1 185 17 17 ASP CA C 51.871 0.3 1 186 17 17 ASP CB C 39.4002 0.3 1 187 17 17 ASP N N 121.836 0.4 1 188 18 18 LYS H H 8.125 0.02 1 189 18 18 LYS HA H 4.22 0.02 1 190 18 18 LYS HB2 H 2.053 0.02 2 191 18 18 LYS HB3 H 2.053 0.02 2 192 18 18 LYS HG2 H 1.661 0.02 2 193 18 18 LYS HG3 H 1.661 0.02 2 194 18 18 LYS HD2 H 1.873 0.02 2 195 18 18 LYS HD3 H 1.876 0.02 2 196 18 18 LYS HE2 H 3.188 0.02 2 197 18 18 LYS HE3 H 3.188 0.02 2 198 18 18 LYS CA C 58.554 0.3 1 199 18 18 LYS CB C 31.6632 0.3 1 200 18 18 LYS CG C 24.6212 0.3 1 201 18 18 LYS CD C 28.3702 0.3 1 202 18 18 LYS CE C 41.7822 0.3 1 203 18 18 LYS N N 123.134 0.4 1 204 19 19 ASP HA H 4.785 0.02 1 205 19 19 ASP HB2 H 3.112 0.02 2 206 19 19 ASP HB3 H 2.901 0.02 2 207 19 19 ASP CB C 39.1212 0.3 1 208 20 20 GLY H H 8.039 0.02 1 209 20 20 GLY HA2 H 4.023 0.02 2 210 20 20 GLY HA3 H 4.075 0.02 2 211 20 20 GLY CA C 46.9 0.3 1 212 20 20 GLY N N 108.379 0.4 1 213 21 21 ASN H H 8.335 0.02 1 214 21 21 ASN HA H 4.77 0.02 1 215 21 21 ASN HB2 H 3.13 0.02 2 216 21 21 ASN HB3 H 2.694 0.02 2 217 21 21 ASN CA C 52.99 0.3 1 218 21 21 ASN CB C 40.6212 0.3 1 219 21 21 ASN N N 118.461 0.4 1 220 22 22 GLY HA2 H 4.384 0.02 2 221 22 22 GLY HA3 H 3.69 0.02 2 222 22 22 GLY CA C 45.2232 0.3 1 223 23 23 TYR H H 7.928 0.02 1 224 23 23 TYR HA H 5.765 0.02 1 225 23 23 TYR HB2 H 2.968 0.02 2 226 23 23 TYR HB3 H 2.968 0.02 2 227 23 23 TYR HD1 H 7.021 0.02 3 228 23 23 TYR HD2 H 7.021 0.02 3 229 23 23 TYR HE1 H 7.092 0.02 3 230 23 23 TYR HE2 H 7.092 0.02 3 231 23 23 TYR CA C 55.996 0.3 1 232 23 23 TYR CB C 41.1202 0.3 1 233 23 23 TYR CD1 C 132.7306 0.3 3 234 23 23 TYR CD2 C 132.7306 0.3 3 235 23 23 TYR CE1 C 118.1056 0.3 3 236 23 23 TYR CE2 C 118.1056 0.3 3 237 23 23 TYR N N 116.586 0.4 1 238 24 24 ILE H H 9.198 0.02 1 239 24 24 ILE HA H 5.107 0.02 1 240 24 24 ILE HB H 2.185 0.02 1 241 24 24 ILE HG12 H 1.415 0.02 2 242 24 24 ILE HG13 H 0.983 0.02 2 243 24 24 ILE HG2 H 0.752 0.02 1 244 24 24 ILE HD1 H 0.392 0.02 1 245 24 24 ILE C C 174.251 0.3 1 246 24 24 ILE CA C 58.996 0.3 1 247 24 24 ILE CB C 41.1062 0.3 1 248 24 24 ILE CG1 C 24.1212 0.3 1 249 24 24 ILE CG2 C 16.9962 0.3 1 250 24 24 ILE CD1 C 13.1994 0.3 1 251 24 24 ILE N N 117.096 0.4 1 252 25 25 SER H H 9.031 0.02 1 253 25 25 SER HA H 4.984 0.02 1 254 25 25 SER HB2 H 4.435 0.02 2 255 25 25 SER HB3 H 4.21 0.02 2 256 25 25 SER C C 175.613 0.3 1 257 25 25 SER CA C 57.246 0.3 1 258 25 25 SER CB C 64.371 0.3 1 259 25 25 SER N N 117.843 0.4 1 260 26 26 ALA H H 8.727 0.02 1 261 26 26 ALA HA H 3.96 0.02 1 262 26 26 ALA HB H 1.509 0.02 1 263 26 26 ALA C C 178.713 0.3 1 264 26 26 ALA CA C 54.871 0.3 1 265 26 26 ALA CB C 17.6212 0.3 1 266 26 26 ALA N N 125.211 0.4 1 267 27 27 ALA H H 8.196 0.02 1 268 27 27 ALA HA H 4.152 0.02 1 269 27 27 ALA HB H 1.538 0.02 1 270 27 27 ALA C C 179.916 0.3 1 271 27 27 ALA CA C 54.371 0.3 1 272 27 27 ALA CB C 17.7992 0.3 1 273 27 27 ALA N N 117.767 0.4 1 274 28 28 ASP H H 7.749 0.02 1 275 28 28 ASP HA H 4.454 0.02 1 276 28 28 ASP HB2 H 2.859 0.02 2 277 28 28 ASP HB3 H 2.295 0.02 2 278 28 28 ASP C C 177.745 0.3 1 279 28 28 ASP CA C 56.196 0.3 1 280 28 28 ASP CB C 39.9962 0.3 1 281 28 28 ASP N N 118.477 0.4 1 282 29 29 LEU H H 8.081 0.02 1 283 29 29 LEU HA H 3.841 0.02 1 284 29 29 LEU HB2 H 1.866 0.02 2 285 29 29 LEU HB3 H 1.554 0.02 2 286 29 29 LEU HG H 1.612 0.02 1 287 29 29 LEU HD1 H 0.739 0.02 2 288 29 29 LEU HD2 H 0.68 0.02 2 289 29 29 LEU C C 178.305 0.3 1 290 29 29 LEU CA C 57.496 0.3 1 291 29 29 LEU CB C 41.1212 0.3 1 292 29 29 LEU CG C 26.3812 0.3 1 293 29 29 LEU CD1 C 24.8712 0.3 2 294 29 29 LEU CD2 C 23.8712 0.3 2 295 29 29 LEU N N 120.898 0.4 1 296 30 30 ARG H H 8.077 0.02 1 297 30 30 ARG HA H 3.834 0.02 1 298 30 30 ARG HB2 H 1.907 0.02 2 299 30 30 ARG HB3 H 1.84 0.02 2 300 30 30 ARG HG2 H 1.627 0.02 2 301 30 30 ARG HG3 H 1.627 0.02 2 302 30 30 ARG HD2 H 3.23 0.02 2 303 30 30 ARG HD3 H 3.356 0.02 2 304 30 30 ARG C C 178.094 0.3 1 305 30 30 ARG CA C 59.496 0.3 1 306 30 30 ARG CB C 29.3792 0.3 1 307 30 30 ARG CG C 27.4292 0.3 1 308 30 30 ARG CD C 42.7222 0.3 1 309 30 30 ARG N N 117.251 0.4 1 310 31 31 HIS H H 7.363 0.02 1 311 31 31 HIS HA H 4.529 0.02 1 312 31 31 HIS HB2 H 3.118 0.02 2 313 31 31 HIS HB3 H 3.316 0.02 2 314 31 31 HIS HD2 H 7.273 0.02 1 315 31 31 HIS HE1 H 8.179 0.02 1 316 31 31 HIS C C 177.447 0.3 1 317 31 31 HIS CA C 57.966 0.3 1 318 31 31 HIS CB C 29.4962 0.3 1 319 31 31 HIS CD2 C 119.7306 0.3 1 320 31 31 HIS CE1 C 137.7306 0.3 1 321 31 31 HIS N N 117.78 0.4 1 322 32 32 VAL H H 7.908 0.02 1 323 32 32 VAL HA H 3.697 0.02 1 324 32 32 VAL HB H 2.186 0.02 1 325 32 32 VAL HG1 H 0.941 0.02 2 326 32 32 VAL HG2 H 0.822 0.02 2 327 32 32 VAL C C 177.935 0.3 1 328 32 32 VAL CA C 65.996 0.3 1 329 32 32 VAL CB C 31.4022 0.3 1 330 32 32 VAL CG1 C 22.7312 0.3 2 331 32 32 VAL CG2 C 20.8712 0.3 2 332 32 32 VAL N N 119.913 0.4 1 333 33 33 MET H H 8.209 0.02 1 334 33 33 MET HA H 4.439 0.02 1 335 33 33 MET HB2 H 2.32 0.02 2 336 33 33 MET HB3 H 2.202 0.02 2 337 33 33 MET HG2 H 2.819 0.02 2 338 33 33 MET HG3 H 2.819 0.02 2 339 33 33 MET HE H 2.253 0.02 1 340 33 33 MET C C 178.631 0.3 1 341 33 33 MET CA C 57.371 0.3 1 342 33 33 MET CB C 31.1802 0.3 1 343 33 33 MET CG C 32.3712 0.3 1 344 33 33 MET CE C 16.9962 0.3 1 345 33 33 MET N N 114.845 0.4 1 346 34 34 THR H H 8.066 0.02 1 347 34 34 THR HA H 4.352 0.02 1 348 34 34 THR HB H 4.536 0.02 1 349 34 34 THR HG2 H 1.482 0.02 1 350 34 34 THR C C 176.599 0.3 1 351 34 34 THR CA C 64.996 0.3 1 352 34 34 THR CB C 68.621 0.3 1 353 34 34 THR CG2 C 21.3712 0.3 1 354 34 34 THR N N 113.151 0.4 1 355 35 35 ASN H H 8.06 0.02 1 356 35 35 ASN HA H 4.833 0.02 1 357 35 35 ASN HB2 H 3.087 0.02 2 358 35 35 ASN HB3 H 3.087 0.02 2 359 35 35 ASN C C 176.224 0.3 1 360 35 35 ASN CA C 54.584 0.3 1 361 35 35 ASN CB C 38.3712 0.3 1 362 35 35 ASN N N 121.077 0.4 1 363 36 36 LEU H H 7.871 0.02 1 364 36 36 LEU HA H 4.559 0.02 1 365 36 36 LEU HB2 H 2.042 0.02 2 366 36 36 LEU HB3 H 1.897 0.02 2 367 36 36 LEU HG H 2.05 0.02 1 368 36 36 LEU HD1 H 1.122 0.02 2 369 36 36 LEU HD2 H 1.051 0.02 2 370 36 36 LEU C C 177.434 0.3 1 371 36 36 LEU CA C 55.095 0.3 1 372 36 36 LEU CB C 42.2312 0.3 1 373 36 36 LEU CG C 26.0002 0.3 1 374 36 36 LEU CD1 C 25.6632 0.3 2 375 36 36 LEU CD2 C 22.6012 0.3 2 376 36 36 LEU N N 118.836 0.4 1 377 37 37 GLY H H 8.18 0.02 1 378 37 37 GLY HA2 H 4.238 0.02 2 379 37 37 GLY HA3 H 4.048 0.02 2 380 37 37 GLY C C 174.549 0.3 1 381 37 37 GLY CA C 45.341 0.3 1 382 37 37 GLY N N 107.211 0.4 1 383 38 38 GLU H H 7.999 0.02 1 384 38 38 GLU HA H 4.532 0.02 1 385 38 38 GLU HB2 H 2.184 0.02 2 386 38 38 GLU HB3 H 1.984 0.02 2 387 38 38 GLU HG2 H 2.357 0.02 2 388 38 38 GLU HG3 H 2.409 0.02 2 389 38 38 GLU C C 175.827 0.3 1 390 38 38 GLU CA C 55.617 0.3 1 391 38 38 GLU CB C 29.7462 0.3 1 392 38 38 GLU CG C 35.2952 0.3 1 393 38 38 GLU N N 119.701 0.4 1 394 39 39 LYS H H 8.529 0.02 1 395 39 39 LYS HA H 4.495 0.02 1 396 39 39 LYS HB2 H 1.92 0.02 2 397 39 39 LYS HB3 H 2 0.02 2 398 39 39 LYS HG2 H 1.598 0.02 2 399 39 39 LYS HG3 H 1.598 0.02 2 400 39 39 LYS HD2 H 1.847 0.02 2 401 39 39 LYS HD3 H 1.847 0.02 2 402 39 39 LYS HE2 H 3.189 0.02 2 403 39 39 LYS HE3 H 3.189 0.02 2 404 39 39 LYS C C 175.693 0.3 1 405 39 39 LYS CA C 55.642 0.3 1 406 39 39 LYS CB C 31.6212 0.3 1 407 39 39 LYS CG C 24.1902 0.3 1 408 39 39 LYS CD C 28.5392 0.3 1 409 39 39 LYS CE C 41.7222 0.3 1 410 39 39 LYS N N 122.401 0.4 1 411 40 40 LEU H H 7.962 0.02 1 412 40 40 LEU HA H 4.869 0.02 1 413 40 40 LEU HB2 H 1.703 0.02 2 414 40 40 LEU HB3 H 1.703 0.02 2 415 40 40 LEU HG H 1.755 0.02 1 416 40 40 LEU HD1 H 1.012 0.02 2 417 40 40 LEU HD2 H 1.006 0.02 2 418 40 40 LEU C C 177.638 0.3 1 419 40 40 LEU CA C 53.621 0.3 1 420 40 40 LEU CB C 44.1932 0.3 1 421 40 40 LEU CG C 26.9992 0.3 1 422 40 40 LEU CD1 C 25.8762 0.3 2 423 40 40 LEU CD2 C 23.2462 0.3 2 424 40 40 LEU N N 123.289 0.4 1 425 41 41 THR H H 9.011 0.02 1 426 41 41 THR HA H 4.651 0.02 1 427 41 41 THR HB H 4.864 0.02 1 428 41 41 THR HG2 H 1.516 0.02 1 429 41 41 THR C C 175.257 0.3 1 430 41 41 THR CA C 60.255 0.3 1 431 41 41 THR CB C 70.588 0.3 1 432 41 41 THR CG2 C 21.3462 0.3 1 433 41 41 THR N N 113.371 0.4 1 434 42 42 ASP H H 8.821 0.02 1 435 42 42 ASP HA H 4.398 0.02 1 436 42 42 ASP HB2 H 2.878 0.02 2 437 42 42 ASP HB3 H 2.788 0.02 2 438 42 42 ASP C C 178.123 0.3 1 439 42 42 ASP CA C 57.496 0.3 1 440 42 42 ASP CB C 39.7412 0.3 1 441 42 42 ASP N N 120.697 0.4 1 442 43 43 GLU H H 8.676 0.02 1 443 43 43 GLU HA H 4.283 0.02 1 444 43 43 GLU HB2 H 2.205 0.02 2 445 43 43 GLU HB3 H 2.15 0.02 2 446 43 43 GLU HG2 H 2.512 0.02 2 447 43 43 GLU HG3 H 2.512 0.02 2 448 43 43 GLU C C 179.034 0.3 1 449 43 43 GLU CA C 59.371 0.3 1 450 43 43 GLU CB C 28.7892 0.3 1 451 43 43 GLU CG C 36.0632 0.3 1 452 43 43 GLU N N 118.001 0.4 1 453 44 44 GLU H H 7.809 0.02 1 454 44 44 GLU HA H 4.23 0.02 1 455 44 44 GLU HB2 H 2.514 0.02 2 456 44 44 GLU HB3 H 2.133 0.02 2 457 44 44 GLU HG2 H 2.488 0.02 2 458 44 44 GLU HG3 H 2.488 0.02 2 459 44 44 GLU C C 179.411 0.3 1 460 44 44 GLU CA C 58.513 0.3 1 461 44 44 GLU CB C 29.9122 0.3 1 462 44 44 GLU CG C 37.0172 0.3 1 463 44 44 GLU N N 119.988 0.4 1 464 45 45 VAL H H 8.345 0.02 1 465 45 45 VAL HA H 3.761 0.02 1 466 45 45 VAL HB H 2.353 0.02 1 467 45 45 VAL HG1 H 1.157 0.02 2 468 45 45 VAL HG2 H 1.107 0.02 2 469 45 45 VAL C C 177.262 0.3 1 470 45 45 VAL CA C 66.549 0.3 1 471 45 45 VAL CB C 31.1212 0.3 1 472 45 45 VAL CG1 C 23.6212 0.3 2 473 45 45 VAL CG2 C 21.4012 0.3 2 474 45 45 VAL N N 120.336 0.4 1 475 46 46 ASP H H 8.252 0.02 1 476 46 46 ASP HA H 4.494 0.02 1 477 46 46 ASP HB2 H 2.94 0.02 2 478 46 46 ASP HB3 H 2.792 0.02 2 479 46 46 ASP C C 178.969 0.3 1 480 46 46 ASP CA C 57.371 0.3 1 481 46 46 ASP CB C 40.0962 0.3 1 482 46 46 ASP N N 119.211 0.4 1 483 47 47 GLU H H 7.902 0.02 1 484 47 47 GLU HA H 4.175 0.02 1 485 47 47 GLU HB2 H 2.27 0.02 2 486 47 47 GLU HB3 H 2.27 0.02 2 487 47 47 GLU HG2 H 2.446 0.02 2 488 47 47 GLU HG3 H 2.544 0.02 2 489 47 47 GLU C C 178.23 0.3 1 490 47 47 GLU CA C 58.731 0.3 1 491 47 47 GLU CB C 28.9302 0.3 1 492 47 47 GLU CG C 35.4002 0.3 1 493 47 47 GLU N N 118.643 0.4 1 494 48 48 MET H H 8.106 0.02 1 495 48 48 MET HA H 4.276 0.02 1 496 48 48 MET HB2 H 2.457 0.02 2 497 48 48 MET HB3 H 2.29 0.02 2 498 48 48 MET HG2 H 2.706 0.02 2 499 48 48 MET HG3 H 2.941 0.02 2 500 48 48 MET HE H 2.181 0.02 1 501 48 48 MET C C 178.439 0.3 1 502 48 48 MET CA C 58.898 0.3 1 503 48 48 MET CB C 32.9632 0.3 1 504 48 48 MET CG C 32.1422 0.3 1 505 48 48 MET CE C 17.0342 0.3 1 506 48 48 MET N N 118.914 0.4 1 507 49 49 ILE H H 8.476 0.02 1 508 49 49 ILE HA H 3.72 0.02 1 509 49 49 ILE HB H 2.134 0.02 1 510 49 49 ILE HG12 H 1.991 0.02 2 511 49 49 ILE HG13 H 1.171 0.02 2 512 49 49 ILE HG2 H 1.039 0.02 1 513 49 49 ILE HD1 H 0.949 0.02 1 514 49 49 ILE C C 177.264 0.3 1 515 49 49 ILE CA C 65.246 0.3 1 516 49 49 ILE CB C 37.1212 0.3 1 517 49 49 ILE CG1 C 29.0702 0.3 1 518 49 49 ILE CG2 C 16.9812 0.3 1 519 49 49 ILE CD1 C 13.1254 0.3 1 520 49 49 ILE N N 118.648 0.4 1 521 50 50 ARG H H 7.882 0.02 1 522 50 50 ARG HA H 4.224 0.02 1 523 50 50 ARG HB2 H 2.096 0.02 2 524 50 50 ARG HB3 H 2.096 0.02 2 525 50 50 ARG HG2 H 1.949 0.02 2 526 50 50 ARG HG3 H 1.819 0.02 2 527 50 50 ARG HD2 H 3.392 0.02 2 528 50 50 ARG HD3 H 3.392 0.02 2 529 50 50 ARG C C 178.832 0.3 1 530 50 50 ARG CA C 58.556 0.3 1 531 50 50 ARG CB C 29.4892 0.3 1 532 50 50 ARG CG C 27.1602 0.3 1 533 50 50 ARG CD C 42.9702 0.3 1 534 50 50 ARG N N 117.955 0.4 1 535 51 51 GLU H H 7.969 0.02 1 536 51 51 GLU HA H 4.229 0.02 1 537 51 51 GLU HB2 H 2.239 0.02 2 538 51 51 GLU HB3 H 2.239 0.02 2 539 51 51 GLU HG2 H 2.588 0.02 2 540 51 51 GLU HG3 H 2.441 0.02 2 541 51 51 GLU C C 177.448 0.3 1 542 51 51 GLU CA C 57.54 0.3 1 543 51 51 GLU CB C 29.2312 0.3 1 544 51 51 GLU CG C 35.6842 0.3 1 545 51 51 GLU N N 116.398 0.4 1 546 52 52 ALA H H 8.085 0.02 1 547 52 52 ALA HA H 4.47 0.02 1 548 52 52 ALA HB H 1.666 0.02 1 549 52 52 ALA C C 177.766 0.3 1 550 52 52 ALA CA C 52.614 0.3 1 551 52 52 ALA CB C 19.3712 0.3 1 552 52 52 ALA N N 118.836 0.4 1 553 53 53 ASP H H 8.251 0.02 1 554 53 53 ASP HA H 5.264 0.02 1 555 53 53 ASP HB2 H 3.183 0.02 2 556 53 53 ASP HB3 H 2.396 0.02 2 557 53 53 ASP C C 177.147 0.3 1 558 53 53 ASP CA C 51.996 0.3 1 559 53 53 ASP CB C 38.9962 0.3 1 560 53 53 ASP N N 118.165 0.4 1 561 54 54 ILE H H 7.562 0.02 1 562 54 54 ILE HA H 4.169 0.02 1 563 54 54 ILE HB H 2.141 0.02 1 564 54 54 ILE HG12 H 1.688 0.02 2 565 54 54 ILE HG13 H 1.469 0.02 2 566 54 54 ILE HG2 H 1.165 0.02 1 567 54 54 ILE HD1 H 1.092 0.02 1 568 54 54 ILE C C 176.587 0.3 1 569 54 54 ILE CA C 63.121 0.3 1 570 54 54 ILE CB C 37.7492 0.3 1 571 54 54 ILE CG1 C 27.2012 0.3 1 572 54 54 ILE CG2 C 17.3022 0.3 1 573 54 54 ILE CD1 C 12.6862 0.3 1 574 54 54 ILE N N 120.711 0.4 1 575 55 55 ASP H H 8.254 0.02 1 576 55 55 ASP HA H 4.771 0.02 1 577 55 55 ASP HB2 H 3.174 0.02 2 578 55 55 ASP HB3 H 2.802 0.02 2 579 55 55 ASP C C 177.624 0.3 1 580 55 55 ASP CA C 52.336 0.3 1 581 55 55 ASP CB C 39.7432 0.3 1 582 56 56 GLY H H 7.919 0.02 1 583 56 56 GLY HA2 H 4.723 0.02 2 584 56 56 GLY HA3 H 4.723 0.02 2 585 56 56 GLY CA C 45.389 0.3 1 586 56 56 GLY N N 108.191 0.4 1 587 57 57 ASP HA H 5.022 0.02 1 588 57 57 ASP HB2 H 2.926 0.02 2 589 57 57 ASP HB3 H 3.461 0.02 2 590 57 57 ASP CA C 52.02 0.3 1 591 57 57 ASP CB C 38.6982 0.3 1 592 58 58 GLY H H 8.245 0.02 1 593 58 58 GLY HA2 H 3.71 0.02 2 594 58 58 GLY HA3 H 4.434 0.02 2 595 58 58 GLY CA C 45.233 0.3 1 596 59 59 GLN H H 8.538 0.02 1 597 59 59 GLN HA H 5.192 0.02 1 598 59 59 GLN HB2 H 2.204 0.02 2 599 59 59 GLN HB3 H 2.131 0.02 2 600 59 59 GLN HG2 H 2.128 0.02 2 601 59 59 GLN HG3 H 2.293 0.02 2 602 59 59 GLN HE21 H 6.608 0.02 2 603 59 59 GLN HE22 H 7.262 0.02 2 604 59 59 GLN CA C 53.746 0.3 1 605 59 59 GLN CB C 30.3412 0.3 1 606 59 59 GLN CG C 32.4972 0.3 1 607 59 59 GLN N N 118.836 0.4 1 608 59 59 GLN NE2 N 109.836 0.4 1 609 60 60 VAL H H 9.774 0.02 1 610 60 60 VAL HA H 4.756 0.02 1 611 60 60 VAL HB H 2.156 0.02 1 612 60 60 VAL HG1 H 1.158 0.02 2 613 60 60 VAL HG2 H 0.979 0.02 2 614 60 60 VAL C C 173.867 0.3 1 615 60 60 VAL CA C 60.47 0.3 1 616 60 60 VAL CB C 34.3502 0.3 1 617 60 60 VAL CG1 C 21.3712 0.3 2 618 60 60 VAL CG2 C 20.3712 0.3 2 619 60 60 VAL N N 124.274 0.4 1 620 61 61 ASN H H 9.144 0.02 1 621 61 61 ASN HA H 5.02 0.02 1 622 61 61 ASN HB2 H 2.826 0.02 2 623 61 61 ASN HB3 H 2.731 0.02 2 624 61 61 ASN C C 175.636 0.3 1 625 61 61 ASN CA C 51.371 0.3 1 626 61 61 ASN CB C 39.2462 0.3 1 627 61 61 ASN N N 125.809 0.4 1 628 62 62 TYR H H 8.393 0.02 1 629 62 62 TYR HA H 3.655 0.02 1 630 62 62 TYR HB2 H 2.608 0.02 2 631 62 62 TYR HB3 H 2.608 0.02 2 632 62 62 TYR HD1 H 6.566 0.02 3 633 62 62 TYR HD2 H 6.566 0.02 3 634 62 62 TYR HE1 H 6.806 0.02 3 635 62 62 TYR HE2 H 6.806 0.02 3 636 62 62 TYR C C 175.842 0.3 1 637 62 62 TYR CA C 60.675 0.3 1 638 62 62 TYR CB C 37.4812 0.3 1 639 62 62 TYR CD1 C 132.3706 0.3 3 640 62 62 TYR CD2 C 132.3706 0.3 3 641 62 62 TYR CE1 C 117.2456 0.3 3 642 62 62 TYR CE2 C 117.2456 0.3 3 643 62 62 TYR N N 123.592 0.4 1 644 63 63 GLU H H 8.217 0.02 1 645 63 63 GLU HA H 3.938 0.02 1 646 63 63 GLU HB2 H 2.096 0.02 2 647 63 63 GLU HB3 H 2.096 0.02 2 648 63 63 GLU HG2 H 2.422 0.02 2 649 63 63 GLU HG3 H 2.422 0.02 2 650 63 63 GLU C C 176.523 0.3 1 651 63 63 GLU CA C 59.371 0.3 1 652 63 63 GLU CB C 28.1132 0.3 1 653 63 63 GLU CG C 35.7872 0.3 1 654 63 63 GLU N N 119.211 0.4 1 655 64 64 ASP H H 7.862 0.02 1 656 64 64 ASP HA H 4.559 0.02 1 657 64 64 ASP HB2 H 3.073 0.02 2 658 64 64 ASP HB3 H 3.024 0.02 2 659 64 64 ASP C C 178.618 0.3 1 660 64 64 ASP CA C 56.559 0.3 1 661 64 64 ASP CB C 40.0572 0.3 1 662 64 64 ASP N N 118.859 0.4 1 663 65 65 PHE H H 7.992 0.02 1 664 65 65 PHE HA H 4.317 0.02 1 665 65 65 PHE HB2 H 3.261 0.02 2 666 65 65 PHE HB3 H 3.12 0.02 2 667 65 65 PHE HD1 H 7.16 0.02 3 668 65 65 PHE HD2 H 7.16 0.02 3 669 65 65 PHE HE1 H 7.467 0.02 3 670 65 65 PHE HE2 H 7.467 0.02 3 671 65 65 PHE HZ H 7.353 0.02 1 672 65 65 PHE C C 176.545 0.3 1 673 65 65 PHE CA C 60.573 0.3 1 674 65 65 PHE CB C 38.9722 0.3 1 675 65 65 PHE CD1 C 130.9806 0.3 3 676 65 65 PHE CD2 C 130.9806 0.3 3 677 65 65 PHE CE1 C 130.9806 0.3 3 678 65 65 PHE CE2 C 130.9806 0.3 3 679 65 65 PHE CZ C 129.7096 0.3 1 680 65 65 PHE N N 120.319 0.4 1 681 66 66 VAL H H 8.529 0.02 1 682 66 66 VAL HA H 3.401 0.02 1 683 66 66 VAL HB H 2.028 0.02 1 684 66 66 VAL HG1 H 0.893 0.02 2 685 66 66 VAL HG2 H 0.939 0.02 2 686 66 66 VAL C C 178.695 0.3 1 687 66 66 VAL CA C 66.224 0.3 1 688 66 66 VAL CB C 30.8132 0.3 1 689 66 66 VAL CG1 C 22.3382 0.3 2 690 66 66 VAL CG2 C 20.7882 0.3 2 691 66 66 VAL N N 118.615 0.4 1 692 67 67 GLN H H 7.847 0.02 1 693 67 67 GLN HA H 4.094 0.02 1 694 67 67 GLN HB2 H 2.31 0.02 2 695 67 67 GLN HB3 H 2.31 0.02 2 696 67 67 GLN HG2 H 2.583 0.02 2 697 67 67 GLN HG3 H 2.642 0.02 2 698 67 67 GLN C C 177.997 0.3 1 699 67 67 GLN CA C 58.371 0.3 1 700 67 67 GLN CB C 27.7462 0.3 1 701 67 67 GLN CG C 33.3382 0.3 1 702 67 67 GLN N N 118.84 0.4 1 703 68 68 MET H H 7.759 0.02 1 704 68 68 MET HA H 4.287 0.02 1 705 68 68 MET HB2 H 2.261 0.02 2 706 68 68 MET HB3 H 2.261 0.02 2 707 68 68 MET HG2 H 2.641 0.02 2 708 68 68 MET HG3 H 2.803 0.02 2 709 68 68 MET HE H 2.142 0.02 1 710 68 68 MET C C 178.009 0.3 1 711 68 68 MET CA C 57.746 0.3 1 712 68 68 MET CB C 31.6062 0.3 1 713 68 68 MET CG C 31.0702 0.3 1 714 68 68 MET CE C 16.8902 0.3 1 715 68 68 MET N N 117.991 0.4 1 716 69 69 MET H H 7.9 0.02 1 717 69 69 MET HA H 4.398 0.02 1 718 69 69 MET HB2 H 2.003 0.02 2 719 69 69 MET HB3 H 2.083 0.02 2 720 69 69 MET HG2 H 2.227 0.02 2 721 69 69 MET HG3 H 2.243 0.02 2 722 69 69 MET HE H 2.108 0.02 1 723 69 69 MET C C 177.606 0.3 1 724 69 69 MET CA C 56.121 0.3 1 725 69 69 MET CB C 32.2462 0.3 1 726 69 69 MET CG C 31.9512 0.3 1 727 69 69 MET CE C 16.7462 0.3 1 728 69 69 MET N N 115.96 0.4 1 729 70 70 THR H H 7.808 0.02 1 730 70 70 THR HA H 4.473 0.02 1 731 70 70 THR HB H 4.469 0.02 1 732 70 70 THR HG2 H 1.36 0.02 1 733 70 70 THR C C 174.343 0.3 1 734 70 70 THR CA C 62.062 0.3 1 735 70 70 THR CB C 69.496 0.3 1 736 70 70 THR CG2 C 20.9192 0.3 1 737 70 70 THR N N 109.813 0.4 1 738 71 71 ALA H H 7.685 0.02 1 739 71 71 ALA HA H 4.525 0.02 1 740 71 71 ALA HB H 1.598 0.02 1 741 71 71 ALA C C 176.659 0.3 1 742 71 71 ALA CA C 52.38 0.3 1 743 71 71 ALA CB C 18.7462 0.3 1 744 71 71 ALA N N 125.355 0.4 1 745 72 72 LYS H H 7.71 0.02 1 746 72 72 LYS HA H 4.31 0.02 1 747 72 72 LYS HB2 H 2.001 0.02 2 748 72 72 LYS HB3 H 1.883 0.02 2 749 72 72 LYS HG2 H 1.6 0.02 2 750 72 72 LYS HG3 H 1.6 0.02 2 751 72 72 LYS C C 181.283 0.3 1 752 72 72 LYS CA C 57.065 0.3 1 753 72 72 LYS CB C 33.1192 0.3 1 754 72 72 LYS CG C 24.1772 0.3 1 755 72 72 LYS CD C 28.3982 0.3 1 756 72 72 LYS CE C 41.9352 0.3 1 757 72 72 LYS N N 124.94 0.4 1 stop_ save_